Gaussian 16 GINC-CIBELES17 PAULAPLA Optimization difenoconazole_RR CONF83 gas EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508542/Gau-10219.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508542/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF83/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 difenoconazole_RR CONF83 gas 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 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7303 1.7266 1.3945 1.419 1.3915 1.4081 1.3581 1.3659 1.3363 1.4348 1.342 1.3091 1.3076 1.3507 1.5309 1.5283 1.5376 1.5145 1.0941 1.09 1.0886 1.0898 1.0978 1.3942 1.3917 1.0891 1.0912 1.0908 1.3853 1.3835 1.0814 1.3863 1.0814 1.3878 1.0817 1.0784 1.0787 1.3888 1.3855 1.3844 1.0823 1.3858 1.0818 1.3866 1.081 1.3852 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.1535 106.8164 119.8989 121.3891 109.6536 128.8161 102.6484 102.5726 105.9164 109.3635 111.7394 108.5805 110.9998 110.1113 103.2754 111.6898 107.2748 113.5699 110.928 109.7895 112.0417 109.6044 107.9271 109.5221 109.6683 107.981 104.1472 108.5615 111.321 113.2931 111.0465 108.433 123.7999 119.3593 116.8192 111.1672 110.2666 111.2892 107.7404 108.1938 108.0525 121.9323 116.3339 121.733 122.6298 118.7916 118.5784 119.78 120.3935 119.8255 119.0095 119.8886 121.0999 116.5701 123.3877 119.9937 110.1777 123.1825 126.6388 114.9449 121.787 123.2666 121.7359 117.8768 120.321 119.7576 120.5303 119.7108 119.9218 119.7463 120.33 119.8034 120.0315 120.1629 119.6832 120.0863 120.2292 119.6895 119.801 120.5093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -26.6161 -143.4512 94.3742 9.0954 -113.316 126.3349 34.0989 151.4601 -87.3687 -27.5585 -148.5439 92.1739 -150.4832 32.0558 50.7649 -132.1883 -176.5043 -0.4637 97.6354 -140.5676 -23.2034 -77.5773 44.2196 161.5839 0.5634 -179.7786 176.2249 -4.1172 0.2309 -179.3354 -0.3876 179.9691 0.0935 179.6526 56.8354 -65.0087 176.6613 -58.3027 179.8533 61.5233 179.9812 58.1372 -60.1928 44.5686 -137.1759 162.5574 -19.1872 -77.1759 101.0795 11.1781 128.9483 -108.7399 132.3243 -109.9055 12.4063 -103.4601 14.3102 136.622 -58.9824 -178.408 61.6967 -175.2871 65.2873 -54.608 59.8831 -59.5425 -179.4378 0.7791 -179.5711 -177.5172 2.1326 179.8643 -0.29 -1.7601 178.0856 178.6255 -1.0136 -1.0429 179.318 0.2834 179.7709 -179.5626 -0.0751 -178.0795 -0.5272 1.5616 179.114 178.2752 0.8972 -1.2058 -178.5839 177.2851 -2.2991 0.3093 -179.2749 -176.8808 2.6143 0.2097 179.7047 -0.3939 -179.857 179.1938 -0.2693 -0.6398 179.775 179.8681 0.2829 -179.8779 -0.0385 -0.4155 179.4239 -179.6041 0.5567 -0.0195 -179.8587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2707.5669725718 44 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= 712 RedAO= T EigKep= 1.42D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.99D-07 NBFU= 709 Berny optimization. local minimum Step number 38 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00171 0.00362 0.00429 0.00547 0.00831 0.01004 0.01252 0.01533 0.02177 0.02210 0.02252 0.02254 0.02267 0.02268 0.02274 0.02276 0.02277 0.02278 0.02278 0.02280 0.02282 0.02285 0.02293 0.02336 0.02506 0.02599 0.02611 0.03462 0.03851 0.04358 0.04525 0.04933 0.05152 0.05612 0.05700 0.05757 0.05814 0.06361 0.06842 0.08501 0.09290 0.09565 0.10893 0.11172 0.11281 0.12717 0.14773 0.15140 0.15658 0.15880 0.15966 0.15978 0.15992 0.16000 0.16003 0.16005 0.16024 0.16054 0.16190 0.16283 0.18997 0.21278 0.21328 0.21744 0.22027 0.22454 0.23062 0.23547 0.23728 0.24254 0.24463 0.24930 0.25000 0.25331 0.26121 0.27247 0.28805 0.29884 0.31039 0.31769 0.32687 0.33918 0.34380 0.34619 0.34724 0.34744 0.34797 0.34915 0.35013 0.35133 0.35605 0.35720 0.35774 0.35803 0.35852 0.35877 0.35920 0.36020 0.36289 0.36821 0.37875 0.39024 0.40089 0.40790 0.41370 0.42970 0.43517 0.43547 0.43876 0.45687 0.47173 0.47505 0.47847 0.48014 0.48152 0.48246 0.48398 0.49563 0.51635 0.52126 0.53477 0.54632 0.56395 0.62630 0.68630 -6.39485415e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33276 3.32275 2.68609 2.72745 2.68167 2.69823 2.59939 2.61620 2.56882 2.73655 2.55607 2.49848 2.49532 2.57776 2.92475 2.89277 2.87895 2.86063 2.07177 2.05692 2.05784 2.05915 2.07518 2.65061 2.64032 2.06249 2.06669 2.06461 2.62561 2.62793 2.04469 2.63170 2.04369 2.63214 2.04440 2.03814 2.03956 2.63383 2.62743 2.62903 2.04654 2.63256 2.04614 2.63258 2.04528 2.62923 2.04512 1.89918 1.88384 2.09314 2.13224 1.91108 2.23388 1.78822 1.79168 1.86406 1.94330 1.91518 1.86664 1.94266 1.93074 1.77011 1.90620 1.90065 2.02784 1.91658 1.93303 1.95139 1.89289 1.89269 1.91791 1.89765 1.91090 1.79306 1.88408 1.93187 1.98826 1.93986 1.92210 2.16315 2.07839 2.04148 1.92572 1.92255 1.92793 1.88848 1.89516 1.90323 2.13055 2.02762 2.12502 2.13747 2.05836 2.08734 2.08683 2.11055 2.08580 2.07580 2.10258 2.10479 2.02300 2.15945 2.09960 1.92605 2.13967 2.21737 2.00769 2.12370 2.15176 2.11796 2.05497 2.10823 2.08771 2.09140 2.10408 2.08974 2.08073 2.11271 2.08454 2.10326 2.09534 2.08308 2.10377 2.09633 2.08409 2.08608 2.11301 0.15039 -1.88154 2.25816 -0.46340 -2.61319 1.55703 0.25903 2.34132 -1.83112 -0.53729 -2.64345 1.53492 -2.73669 0.45619 0.97712 -2.23226 -3.04266 -0.00968 1.59045 -2.57533 -0.50160 -1.42112 0.69629 2.77002 0.00907 -3.11882 3.03397 -0.09392 0.00753 -3.12495 -0.00411 3.12302 -0.00236 3.12995 0.80727 -1.29560 2.89640 -1.22309 2.95723 0.86605 2.94179 0.83892 -1.25226 0.90924 -2.25270 2.96879 -0.19315 -1.24165 1.87960 0.60014 2.63309 -1.46647 2.66423 -1.58600 0.59763 -1.40852 0.62442 2.80805 -1.07466 3.12463 1.02097 -3.06252 1.13677 -0.96689 1.01848 -1.06542 3.11411 -0.00197 3.14141 -3.12362 0.01977 -3.13643 0.00031 -0.01377 3.12296 3.13226 -0.00748 -0.01102 3.13242 -0.00094 3.13665 -3.13760 -0.00000 -3.09676 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-0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 3.33276 3.32275 2.68610 2.72744 2.68166 2.69823 2.59940 2.61620 2.56883 2.73655 2.55607 2.49848 2.49533 2.57776 2.92474 2.89277 2.87896 2.86064 2.07177 2.05692 2.05784 2.05915 2.07518 2.65061 2.64032 2.06249 2.06669 2.06461 2.62562 2.62792 2.04469 2.63170 2.04369 2.63214 2.04440 2.03814 2.03956 2.63383 2.62743 2.62903 2.04654 2.63257 2.04614 2.63258 2.04528 2.62923 2.04512 1.89919 1.88381 2.09313 2.13224 1.91108 2.23389 1.78823 1.79169 1.86407 1.94328 1.91518 1.86664 1.94267 1.93073 1.77011 1.90620 1.90064 2.02784 1.91657 1.93303 1.95139 1.89291 1.89268 1.91790 1.89765 1.91090 1.79307 1.88407 1.93186 1.98827 1.93986 1.92210 2.16315 2.07839 2.04148 1.92572 1.92255 1.92794 1.88848 1.89515 1.90323 2.13055 2.02762 2.12502 2.13747 2.05836 2.08734 2.08683 2.11055 2.08580 2.07580 2.10259 2.10479 2.02301 2.15944 2.09960 1.92605 2.13967 2.21737 2.00768 2.12370 2.15177 2.11796 2.05497 2.10823 2.08771 2.09140 2.10408 2.08974 2.08073 2.11271 2.08454 2.10326 2.09534 2.08308 2.10377 2.09633 2.08409 2.08608 2.11301 0.15025 -1.88168 2.25804 -0.46329 -2.61310 1.55713 0.25915 2.34143 -1.83101 -0.53735 -2.64351 1.53487 -2.73661 0.45629 0.97704 -2.23236 -3.04268 -0.00966 1.59062 -2.57516 -0.50142 -1.42099 0.69641 2.77015 0.00905 -3.11883 3.03399 -0.09389 0.00752 -3.12494 -0.00410 3.12302 -0.00236 3.12993 0.80736 -1.29552 2.89648 -1.22300 2.95730 0.86613 2.94188 0.83899 -1.25219 0.90922 -2.25272 2.96879 -0.19315 -1.24165 1.87959 0.60011 2.63306 -1.46649 2.66422 -1.58601 0.59762 -1.40853 0.62442 2.80805 -1.07465 3.12463 1.02098 -3.06253 1.13676 -0.96689 1.01847 -1.06543 3.11411 -0.00198 3.14142 -3.12362 0.01978 -3.13643 0.00030 -0.01378 3.12295 3.13227 -0.00747 -0.01104 3.13241 -0.00095 3.13665 -3.13761 -0.00000 -3.09674 -0.00457 0.04302 3.13519 3.09854 0.01041 -0.03905 -3.12719 3.08242 -0.06007 0.01068 -3.13180 -3.07791 0.05959 -0.00372 3.13378 -0.00847 -3.14013 3.13402 0.00236 -0.00534 3.14061 3.14043 0.00319 -3.14096 -0.00058 -0.00924 3.13113 -3.13529 0.00752 0.00197 -3.13841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000785 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.471018e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7636 1.7583 1.4214 1.4433 1.4191 1.4278 1.3755 1.3844 1.3594 1.4481 1.3526 1.3221 1.3205 1.3641 1.5477 1.5308 1.5235 1.5138 1.0963 1.0885 1.089 1.0897 1.0981 1.4026 1.3972 1.0914 1.0936 1.0925 1.3894 1.3906 1.082 1.3926 1.0815 1.3929 1.0818 1.0785 1.0793 1.3938 1.3904 1.3912 1.083 1.3931 1.0828 1.3931 1.0823 1.3913 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.8148 107.9359 119.928 122.1683 109.4969 127.9922 102.4573 102.6559 106.8027 111.3426 109.7316 106.9507 111.3062 110.6231 101.4197 109.2169 108.8994 116.1866 109.8118 110.7543 111.8066 108.4546 108.443 109.8884 108.7276 109.4865 102.7347 107.9497 110.6879 113.9192 111.1456 110.1284 123.9394 119.083 116.9679 110.3354 110.1542 110.4625 108.2021 108.5845 109.0473 122.0714 116.1739 121.7546 122.4682 117.9354 119.5958 119.5666 120.9258 119.5075 118.9347 120.4691 120.5957 115.9095 123.7272 120.2981 110.3548 122.5942 127.0457 115.032 121.6788 123.287 121.35 117.7413 120.7929 119.6168 119.8284 120.5548 119.7334 119.217 121.0492 119.4355 120.508 120.0541 119.3515 120.5373 120.1108 119.4097 119.5237 121.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 8.6168 -107.8044 129.3833 -26.551 -149.725 89.2111 14.8412 134.1475 -104.9152 -30.7847 -151.4586 87.9445 -156.8007 26.1379 55.9849 -127.8992 -174.3316 -0.5545 91.1262 -147.5555 -28.7394 -81.4241 39.8942 158.7103 0.5195 -178.6955 173.8335 -5.3815 0.4313 -179.0462 -0.2355 178.9359 -0.1352 179.3329 46.253 -74.2324 165.9514 -70.0777 169.4369 49.6207 168.5521 48.0667 -71.7495 52.0956 -129.0702 170.099 -11.0667 -71.1413 107.693 34.3853 150.8647 -84.0226 152.6493 -90.8713 34.2415 -80.7025 35.7769 160.8896 -61.5734 179.0278 58.4973 -175.4693 65.1319 -55.3986 58.3548 -61.0439 178.4255 -0.1131 179.9895 -178.9701 1.1326 -179.7041 0.0176 -0.7892 178.9325 179.4654 -0.4285 -0.6315 179.4746 -0.0539 179.717 -179.7711 -0.0002 -177.4312 -0.2618 2.4642 179.6336 177.534 0.5955 -2.2366 -179.1751 176.6097 -3.441 0.6117 -179.439 -176.3518 3.4139 -0.2131 179.5525 -0.4847 -179.9161 179.5664 0.135 -0.3055 179.9436 179.9333 0.1824 -179.9636 -0.0333 -0.5296 179.4007 -179.6393 0.4305 0.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0519744367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.473761 0.000000 2.932545 10.926108 0.000000 4.510501 10.138438 2.223804 0.000000 4.978249 5.853826 6.359784 6.309106 0.000000 4.522600 12.461460 2.827496 2.824665 7.791806 0.000000 5.785323 12.863050 3.875925 3.161457 8.565320 1.336332 0.000000 6.045881 14.442152 4.097807 4.417817 9.849525 2.172808 2.242679 0.000000 3.165867 10.220668 1.394527 1.391509 5.691386 2.459824 3.326211 4.302848 0.000000 4.050524 10.772102 1.418985 2.324945 6.838741 3.775355 4.533281 4.689164 2.292754 0.000000 3.498779 11.205840 2.388308 2.374339 6.378605 1.434753 2.416929 3.569692 1.530894 3.549537 0.000000 4.867336 10.053089 2.319428 1.408122 6.635298 3.848115 4.234159 5.018879 2.247853 1.537592 3.547958 0.000000 2.736701 8.911422 2.420604 2.407565 4.163358 3.791915 4.637169 5.763013 1.528336 3.160491 2.507678 3.030275 0.000000 4.089743 10.230537 2.428122 3.539883 6.515054 5.153970 6.007956 6.078051 3.334471 1.514511 4.712512 2.553483 3.615323 0.000000 1.730259 8.935975 2.972679 3.708945 3.610018 4.579180 5.624008 6.462075 2.578839 3.860434 3.268063 4.151367 1.394222 3.928750 0.000000 3.996345 7.803655 3.590480 2.742811 3.656054 4.665849 5.218033 6.693581 2.521581 3.985469 3.420459 3.343794 1.391717 4.358686 2.373105 0.000000 2.653191 7.921849 4.304115 4.815458 2.334606 5.885358 6.863823 7.826053 3.851332 5.024402 4.514047 5.185328 2.427884 4.825771 1.385303 2.751856 0.000000 4.496120 6.608769 4.761945 4.113044 2.417591 5.954104 6.530692 8.020536 3.817192 5.128608 4.627924 4.562990 2.434630 5.194330 2.768136 1.383510 2.402378 0.000000 3.956824 6.678749 5.043486 4.975650 1.358067 6.472719 7.255403 8.517778 4.334733 5.560594 5.075420 5.352937 2.807281 5.387513 2.397611 2.387976 1.386297 1.387818 0.000000 4.743817 13.464764 3.023838 3.702794 8.666513 1.341952 2.189271 1.307575 3.254760 3.895099 2.504612 4.379238 4.638239 5.211775 5.216526 5.692284 6.581505 6.969641 7.349585 0.000000 6.515678 14.042186 4.449576 4.077256 9.728779 2.065330 1.309082 1.350721 4.259087 4.971527 3.445692 4.880663 5.689791 6.461740 6.599670 6.380875 7.906290 7.721780 8.400284 2.074392 0.000000 6.183076 4.489476 7.222860 6.906634 1.365905 8.716501 9.377452 10.773354 6.521984 7.492733 7.336629 7.105717 5.029270 7.089275 4.715610 4.234488 3.544716 2.876440 2.357831 9.645942 10.561916 0.000000 6.521119 3.985054 7.173913 6.819376 2.406244 8.954245 9.590741 10.908980 6.607214 7.179954 7.655016 6.754149 5.211772 6.607723 5.047614 4.380955 4.052179 3.185137 2.951888 9.826428 10.716692 1.388781 0.000000 7.317892 3.985459 8.437006 7.968275 2.356923 9.686367 10.266365 11.799548 7.623083 8.762692 8.293070 8.280119 6.141473 8.438552 5.861546 5.247658 4.667842 3.865928 3.473115 10.692183 11.500373 1.385514 2.406487 0.000000 7.885322 2.697261 8.354374 7.815493 3.659479 10.110426 10.651915 12.046479 7.768385 8.223744 8.849418 7.668937 6.438310 7.619572 6.391653 5.480681 5.432210 4.319801 4.284984 11.016549 11.782546 2.398728 1.384423 2.775396 0.000000 8.558229 2.697582 9.465731 8.842546 3.629065 10.770546 11.271387 12.864682 8.654625 9.641138 9.412891 9.047791 7.216803 9.255465 7.055546 6.201948 5.908057 4.849958 4.663049 11.800930 12.506672 2.399088 2.777901 1.385806 2.406536 0.000000 8.800575 1.726580 9.422210 8.766500 4.127415 10.956042 11.440984 12.971174 8.711575 9.394254 9.655232 8.767302 7.337621 8.887487 7.275360 6.293949 6.219831 5.029706 4.982204 11.941856 12.629573 2.762897 2.397379 2.395891 1.386580 1.385163 0.000000 4.759968 11.804396 2.032854 2.953412 7.920863 3.850242 4.509713 4.224228 3.050218 1.094057 4.017630 2.182409 4.150120 2.147717 4.824646 5.006139 6.043372 6.196241 6.637464 3.655819 4.654735 8.586523 8.254261 9.855677 9.272231 10.727316 10.457595 0.000000 2.830464 11.440065 2.683679 3.312687 6.226839 2.072693 3.224535 3.961020 2.155685 4.045378 1.090000 4.342601 2.723602 5.003549 2.995153 3.824748 4.207907 4.841400 4.996223 2.754450 4.095189 7.327788 7.766720 8.274154 9.039616 9.484360 9.820133 4.524916 0.000000 4.184717 10.879246 3.322972 2.641934 6.228592 2.050593 2.506501 4.191838 2.156468 4.343708 1.088552 3.999969 2.741849 5.489267 3.620117 3.251518 4.665081 4.381608 4.982778 3.322367 3.742342 7.120690 7.538813 7.940216 8.676303 9.034200 9.358599 4.880503 1.762273 0.000000 5.881843 10.677852 3.148240 2.036515 7.632835 4.196376 4.300454 5.002437 3.137586 2.208400 4.213025 1.089782 4.066312 3.240560 5.228696 4.263552 6.264546 5.480217 6.368625 4.636737 4.761208 8.018839 7.595540 9.156684 8.403445 9.843628 9.494809 2.372829 5.106189 4.608253 0.000000 5.070046 9.047704 2.993883 2.076541 6.027988 4.769435 5.165600 6.092627 2.794059 2.186706 4.225315 1.097782 3.023568 2.576281 4.085034 2.995345 4.874679 4.002986 4.836859 5.388005 5.914041 6.337790 5.848480 7.522932 6.683060 8.194412 7.815091 3.001747 4.947876 4.547498 1.774629 0.000000 3.874491 10.909587 2.702867 4.329152 6.908169 5.444971 6.436975 6.187944 3.860710 2.161264 5.062117 3.497733 4.147511 1.089093 4.154170 5.088667 5.052416 5.861604 5.834800 5.280536 6.778856 7.595892 7.180692 8.961522 8.252078 9.843180 9.522702 2.496424 5.153950 5.954757 4.156574 3.641218 0.000000 5.171076 10.333543 3.365445 4.097336 7.187872 5.926825 6.637211 6.672829 4.193775 2.151600 5.601037 2.848589 4.503902 1.091203 4.917750 5.040329 5.713680 5.829419 6.123495 5.956319 7.010292 7.598936 6.939916 8.945722 7.804172 9.634799 9.119897 2.481938 5.996423 6.327659 3.238831 2.723028 1.760989 0.000000 3.762060 9.213159 2.725768 3.593477 5.489828 5.459233 6.337061 6.700385 3.283492 2.164058 4.739362 2.781642 3.087471 1.090781 3.277585 3.677296 3.959813 4.310555 4.423059 5.723249 6.974987 6.025081 5.535287 7.384451 6.575655 8.196171 7.838580 3.063972 4.972994 5.387118 3.654774 2.447795 1.765719 1.765849 0.000000 4.866760 8.013116 3.864045 2.361961 4.535009 4.573752 4.858843 6.527201 2.689474 4.061119 3.530961 3.043718 2.134477 4.649707 3.356047 1.081397 3.833136 2.124829 3.362237 5.688527 6.031605 4.911076 4.939608 5.816115 5.861060 6.624328 6.635916 4.987569 4.194212 3.211855 3.764733 2.721415 5.510531 5.185899 4.117268 0.000000 2.769853 8.226259 4.989453 5.787409 2.546811 6.619312 7.683854 8.475391 4.722957 5.752910 5.282943 6.101558 3.405041 5.400250 2.145768 3.833233 1.081394 3.381320 2.140666 7.192444 8.671267 3.822603 4.416442 4.865803 5.786572 6.136950 6.518879 6.723233 4.799383 5.502214 7.190019 5.809579 5.438077 6.300315 4.551309 4.914481 0.000000 5.577469 5.825768 5.671970 4.709679 2.701968 6.711443 7.129381 8.776349 4.660596 5.905019 5.440723 5.128534 3.405323 5.974099 3.849549 2.139063 3.389699 1.081676 2.155659 7.801190 8.351324 2.666825 2.912069 3.413841 3.787844 4.193883 4.342737 6.956077 5.753304 5.053731 5.927352 4.459647 6.727495 6.482697 5.086014 2.439853 4.284133 0.000000 4.152473 13.521402 2.826134 4.130514 8.518505 2.132603 3.215955 2.134438 3.400431 3.805744 2.840616 4.632005 4.635228 4.907627 4.947054 5.853611 6.305723 7.048913 7.237864 1.078436 3.131974 9.566843 9.746995 10.666220 10.988966 11.816697 11.956678 3.572631 2.745976 3.818699 5.028046 5.576829 4.766480 5.725221 5.436731 6.030490 6.786287 7.969855 0.000000 7.585289 14.719624 5.434854 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8.083165 9.439583 9.567360 7.937189 6.143513 4.892877 3.840712 10.726692 12.370274 4.280140 0.000000 8.351925 2.841723 8.572988 8.024428 4.541585 10.476420 10.994593 12.316466 8.090730 8.264764 9.288521 7.698140 6.865224 7.560647 6.899033 5.935756 6.059288 4.931040 5.001038 11.330343 12.069595 3.379796 2.140846 3.856398 1.081012 3.385392 2.144173 9.267098 9.545702 9.181099 8.349927 6.652207 8.219832 7.595180 6.561987 6.227910 6.441662 4.427431 11.302295 12.803144 2.461867 4.938127 0.000000 9.454726 2.844012 10.422945 9.732516 4.497048 11.582760 12.037733 13.704480 9.553153 10.642123 10.221896 10.008030 8.122495 10.304976 7.964315 7.082156 6.803397 5.737283 5.567817 12.652845 13.297192 3.379533 3.858842 2.142612 3.386014 1.080944 2.143540 11.727646 10.280711 9.770997 10.786511 9.173710 10.895417 10.695409 9.250810 7.460477 6.993818 5.031960 12.696994 14.024821 4.941064 2.473957 4.277719 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4057189 0.0641416 0.0622918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.638247 0.000000 3.038981 11.004468 0.000000 4.597592 10.268104 2.280442 0.000000 5.018906 5.905410 6.363595 6.356065 0.000000 4.316279 12.655843 2.806107 2.941673 7.829710 0.000000 5.632454 13.197712 3.741794 3.191269 8.746638 1.359364 0.000000 5.674697 14.654219 4.013630 4.634142 9.809208 2.194473 2.266056 0.000000 3.201627 10.330718 1.421417 1.419081 5.717933 2.481455 3.316444 4.329635 0.000000 4.457940 11.517264 1.443306 2.306236 7.416058 3.249631 3.728766 3.965850 2.329559 0.000000 3.434587 11.326847 2.452989 2.385346 6.420277 1.448120 2.457851 3.598953 1.547712 3.339515 0.000000 5.124420 10.591225 2.296698 1.427840 7.029350 3.695038 3.866848 4.845008 2.302278 1.523474 3.489262 0.000000 2.775744 9.012581 2.415151 2.436335 4.187558 3.811277 4.711405 5.747240 1.530787 3.495513 2.531341 3.272442 0.000000 4.966880 11.772633 2.411001 3.664285 7.901048 4.616194 5.140919 4.940815 3.596576 1.513779 4.711828 2.578359 4.430603 0.000000 1.763622 9.051970 3.006086 3.760244 3.627292 4.501780 5.622058 6.294698 2.590037 4.321737 3.246040 4.449231 1.402644 4.994819 0.000000 4.042587 7.866912 3.546200 2.738415 3.684799 4.791174 5.434815 6.810971 2.524821 4.301726 3.500660 3.587417 1.397197 5.204788 2.386849 0.000000 2.683761 8.027361 4.323092 4.864755 2.346406 5.834393 6.917186 7.672223 3.865329 5.563600 4.509101 5.537622 2.439094 6.098105 1.389415 2.768326 0.000000 4.542470 6.647813 4.725363 4.121957 2.441270 6.065389 6.765836 8.108566 3.826851 5.554272 4.700402 4.870449 2.443799 6.280620 2.780934 1.390638 2.415932 0.000000 3.994365 6.747029 5.029967 5.004684 1.375540 6.501869 7.409244 8.479151 4.344655 6.082179 5.107474 5.707395 2.814871 6.662152 2.404051 2.397544 1.392638 1.392866 0.000000 4.379708 13.593197 3.040288 3.930578 8.570171 1.352613 2.214674 1.320468 3.301387 3.418997 2.517547 4.331631 4.602073 4.488828 5.030409 5.761800 6.397751 6.996791 7.261673 0.000000 6.254143 14.371453 4.295584 4.197469 9.839128 2.090766 1.322137 1.364090 4.259728 4.076152 3.486237 4.537011 5.729504 5.274694 6.526741 6.574001 7.877974 7.919611 8.490418 2.096106 0.000000 6.269535 4.522982 7.245729 6.972856 1.384432 8.801832 9.603745 10.809403 6.570806 8.132525 7.400078 7.550924 5.075316 8.557211 4.768581 4.264355 3.595268 2.889541 2.389342 9.619638 10.736654 0.000000 6.679699 4.021317 7.249041 6.981090 2.422190 9.118680 9.871198 11.030191 6.730960 7.948950 7.793494 7.311137 5.324711 8.185830 5.167647 4.456272 4.154561 3.222333 3.011149 9.897221 10.954385 1.393763 0.000000 7.356254 4.022232 8.426317 7.969253 2.375244 9.730086 10.473770 11.812172 7.620853 9.328223 8.298678 8.664313 6.142077 9.848877 5.869096 5.244305 4.681172 3.860641 3.482046 10.624888 11.664582 1.390377 2.420711 0.000000 8.055546 2.727290 8.437105 7.983455 3.682983 10.301047 10.961824 12.218794 7.898444 9.009600 8.993738 8.242772 6.553939 9.200493 6.516356 5.553292 5.537238 4.353499 4.343564 11.128941 12.065763 2.407198 1.391222 2.793155 0.000000 8.628239 2.727379 9.473533 8.867717 3.654139 10.852257 11.514341 12.935269 8.675552 10.253471 9.440921 9.470806 7.239429 10.712952 7.089751 6.210062 5.945689 4.851085 4.686251 11.786571 12.720830 2.407311 2.794850 1.393093 2.424240 0.000000 8.922185 1.758324 9.465683 8.861487 4.147280 11.099503 11.726441 13.109931 8.785718 10.097949 9.740689 9.268886 7.404358 10.409454 7.353643 6.329395 6.289433 5.041273 5.019051 12.003896 12.893824 2.764664 2.404407 2.403462 1.393101 1.391328 0.000000 4.967668 12.500051 2.076088 2.724446 8.296065 2.788732 3.055920 3.035307 2.817979 1.096333 3.351674 2.157570 4.215488 2.160943 5.041196 5.076415 6.360941 6.394447 6.939195 2.775826 3.138077 9.064723 8.955956 10.216180 10.025995 11.172650 11.074002 0.000000 2.729131 11.435621 2.827503 3.325504 6.151820 2.068759 3.275326 3.960603 2.174027 3.993692 1.088477 4.355039 2.679183 5.196547 2.896506 3.813153 4.106799 4.807131 4.920399 2.721331 4.130937 7.272040 7.791373 8.151997 9.066408 9.383368 9.780456 4.059757 0.000000 4.224874 11.083744 3.360966 2.536417 6.418530 2.068976 2.576581 4.238283 2.159517 4.090706 1.088962 3.870292 2.850852 5.533456 3.715003 3.432139 4.797462 4.580551 5.155665 3.338776 3.812334 7.310733 7.785724 8.069683 8.915756 9.171207 9.541627 4.095840 1.778040 0.000000 6.147541 11.179456 3.243849 2.045737 7.963513 4.067104 3.869500 4.957071 3.193625 2.203281 4.120335 1.089653 4.252090 3.132543 5.489290 4.422217 6.570173 5.703578 6.656205 4.715656 4.431554 8.402497 8.123242 9.459746 8.957159 10.192411 9.951338 2.418650 5.093610 4.356395 0.000000 5.277273 9.745802 2.759056 2.086263 6.544738 4.649440 4.923799 5.869303 2.802468 2.175755 4.215490 1.098141 3.287202 2.699977 4.394097 3.347474 5.283876 4.448924 5.301413 5.268317 5.626846 6.928385 6.527287 8.086435 7.388097 8.803003 8.479108 3.059217 4.969755 4.566121 1.793547 0.000000 4.809816 12.501372 2.680465 4.401405 8.314595 4.729689 5.390323 4.735184 4.052894 2.151986 4.957763 3.505266 4.891665 1.091422 5.215233 5.859251 6.346794 6.898827 7.101662 4.297874 5.340712 9.085714 8.782186 10.395307 9.866343 11.331445 11.081108 2.490577 5.269068 5.902439 4.070171 3.725535 0.000000 6.051801 12.283312 3.362428 4.177418 8.783916 5.234065 5.517484 5.312957 4.410084 2.151375 5.485963 2.882879 5.324432 1.093645 6.009506 5.952695 7.091810 7.050368 7.551795 5.105400 5.527129 9.340955 8.872267 10.621858 9.788634 11.404656 11.014784 2.506031 6.085577 6.225696 3.072629 2.992677 1.770020 0.000000 4.816383 10.892352 2.658552 3.857896 7.212489 5.246444 5.871569 5.860923 3.729050 2.154425 5.054458 2.814642 4.188707 1.092543 4.649023 4.831322 5.573756 5.736871 6.055107 5.247245 6.169552 7.789214 7.316121 9.116589 8.300391 9.929400 9.553844 3.068298 5.462648 5.832547 3.531513 2.509691 1.773391 1.780334 0.000000 4.903464 8.074234 3.784742 2.306496 4.574879 4.764884 5.143321 6.750841 2.675559 4.217234 3.632670 3.173602 2.130576 5.225954 3.364332 1.082005 3.850291 2.142630 3.379225 5.852283 6.317612 4.945838 5.011899 5.823141 5.931167 6.638326 6.672987 4.914628 4.209923 3.388531 3.805546 2.975541 6.013490 5.813809 4.950678 0.000000 2.800838 8.334398 5.030428 5.846952 2.544062 6.528031 7.697360 8.247480 4.743094 6.328822 5.263776 6.467808 3.420042 6.736163 2.155119 3.849773 1.081476 3.391506 2.143049 6.943960 8.584732 3.869165 4.510508 4.879203 5.888014 6.176610 6.589017 7.103102 4.689849 5.622519 7.524070 6.216927 6.845865 7.768525 6.189770 4.931743 0.000000 5.624108 5.812586 5.626792 4.714498 2.715904 6.877637 7.439604 8.943542 4.676550 6.304322 5.540037 5.422035 3.418996 7.020089 3.862719 2.151747 3.399120 1.081848 2.155086 7.889841 8.637233 2.642166 2.878831 3.394478 3.751651 4.167542 4.303792 7.144613 5.739611 5.278022 6.131749 4.914935 7.728409 7.693555 6.444001 2.473608 4.287486 0.000000 3.696893 13.528866 2.960017 4.389637 8.283422 2.136473 3.239614 2.150085 3.464635 3.619035 2.836171 4.729878 4.543096 4.450843 4.676404 5.839671 6.008134 6.965439 7.028765 1.078536 3.154733 9.409667 9.704916 10.456154 10.990145 11.664016 11.893977 3.188709 2.673206 3.807618 5.289781 5.530559 4.063281 5.208921 5.108765 6.115521 6.414439 7.937186 0.000000 7.327480 15.124887 5.238991 4.924732 10.790348 3.131343 2.100399 2.154448 5.193419 4.820114 4.475463 5.157583 6.676310 5.945052 7.547990 7.420382 8.890029 8.782395 9.437689 3.137187 1.079289 11.635035 11.818645 12.539560 12.880646 13.552277 13.698743 3.822432 5.168878 4.668019 4.838608 6.253927 6.048817 6.025279 6.889870 7.052942 9.627032 9.434319 4.167511 0.000000 6.093293 4.881297 6.501947 6.429277 2.664553 8.593465 9.378747 10.395813 6.151703 7.148850 7.338408 6.604327 4.813884 7.258397 4.656686 4.096731 3.789150 3.075727 2.865218 9.282832 10.388479 2.148721 1.082981 3.397828 2.154115 3.877752 3.391555 8.190619 7.361784 7.459183 7.452014 5.771580 7.836724 7.939046 6.344490 4.687852 4.186486 2.994205 9.057245 11.259564 0.000000 7.333995 4.887951 8.647114 8.206180 2.579397 9.698457 10.462752 11.809302 7.765428 9.649222 8.251262 9.040247 6.296184 10.275490 5.938678 5.497024 4.743228 4.170218 3.681057 10.601599 11.667747 2.138976 3.393957 1.082768 3.875730 2.160805 3.393618 10.471695 8.013395 7.966393 9.847156 8.573295 10.768895 11.099729 9.615239 6.118569 4.853835 3.825926 10.422666 12.555121 4.279526 0.000000 8.569239 2.861128 8.698153 8.259189 4.569426 10.723000 11.343359 12.552995 8.272904 9.128558 9.484070 8.341681 7.023457 9.180762 7.064401 6.037913 6.192957 4.981129 5.075217 11.513626 12.399982 3.392848 2.153068 3.875415 1.082314 3.401425 2.149970 10.172317 9.627913 9.457975 9.003412 7.401142 9.880685 9.678061 8.233221 6.324891 6.570447 4.397266 11.387465 13.182534 2.491216 4.958020 0.000000 9.502983 2.862989 10.413693 9.721170 4.527344 11.641438 12.269330 13.760996 9.547996 11.209759 10.220361 10.392231 8.124567 11.727016 7.979690 7.076350 6.828687 5.733900 5.586653 12.615135 13.504621 3.392280 3.877044 2.154995 3.402033 1.082232 2.148906 12.099813 10.147656 9.876330 11.082784 9.759522 12.350307 12.417847 10.967610 7.461087 7.023035 5.012383 12.514507 14.320034 4.959960 2.501443 4.290195 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226192 0.0613577 0.0589110 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= 717 717 717 717 717 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2678.9185834744 44 44 44 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 -0.0513012234 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2681.2209244427 44 44 44 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 -0.0516503600 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2681.7923498554 44 44 44 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 -0.0516880926 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2680.8659866159 44 44 44 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 -0.0515975104 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2681.4714289115 44 44 44 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 -0.0515856352 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2681.3443416087 44 44 44 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 -0.0515351560 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2680.5549181287 44 44 44 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 -0.0514831676 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.6655906726 44 44 44 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 -0.0514256413 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2677.1245259903 44 44 44 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 -0.0513148567 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.0328851342 44 44 44 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 -0.0512849319 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2678.8153462710 44 44 44 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 -0.0513475449 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.8446103494 44 44 44 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 -0.0510866069 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2676.5778047452 44 44 44 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 -0.0512044484 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2713.0657843567 44 44 44 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 -0.0525737493 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.1521259361 44 44 44 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 -0.0511258378 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.7300108760 44 44 44 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 -0.0516250993 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.9237724744 44 44 44 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 -0.0513714409 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2677.0737461281 44 44 44 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 -0.0522621620 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.1607791075 44 44 44 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 -0.0515193576 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.3733159999 44 44 44 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 -0.0514195169 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.6239560464 44 44 44 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 -0.0518241025 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.9444214486 44 44 44 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 -0.0515805587 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2676.2330349026 44 44 44 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 -0.0519048960 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.0321047122 44 44 44 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 -0.0516368663 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2676.0720909711 44 44 44 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 -0.0518807133 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.3323883342 44 44 44 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 -0.0517193167 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2676.0045300140 44 44 44 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 -0.0519010324 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.5631854709 44 44 44 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 -0.0517989958 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.7996024253 44 44 44 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 -0.0518872907 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2676.0969565582 44 44 44 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 -0.0519784969 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.6994399115 44 44 44 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 -0.0518863694 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.5886206645 44 44 44 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 -0.0518716980 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.6726247497 44 44 44 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 -0.0518861159 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.7612138317 44 44 44 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 -0.0518941257 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.8678736317 44 44 44 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 -0.0519101738 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.8114709485 44 44 44 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 -0.0518959618 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.8015626200 44 44 44 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 -0.0518914373 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= 712 RedAO= T EigKep= 1.28D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.13D-07 NBFU= 709 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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33074279761 -2044.56911823284 -0.238375435228 -2044.88817945059 -0.319061217754 -2044.91650032277 -0.028320872179 -2044.93584508888 -0.019344766109 -2044.93652223966 -0.000677150778 -2044.93663875218 -0.000116512525 -2044.93664843394 -0.000009681751 -2044.93664913477 -0.000000700831 -2044.93664931253 -0.000000177763 -2044.93664932138 -0.000000008848 -2044.93664932323 -0.000000001855 -2044.93664932391 -0.000000000675 -2044.93664932407 -0.000000000165 -2044.93664932380 0.000000000276 -2044.93664932389 -0.000000000096 -2044.93664932 16 2.039060295072e+03 -1.022307452469e+04 3.431562582155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. -1.49002220e+00 -4.93825613e-02 6.92586501e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009451916 -0.004946628 0.010961746 -0.010769446 -0.002175682 -0.009705447 0.009899522 -0.005706012 0.010141287 -0.001318697 0.013471872 -0.007870801 -0.002773082 -0.001861515 0.012025945 -0.007672283 -0.006951767 0.006920455 -0.010340233 0.013844804 -0.008762150 0.015559666 -0.000944449 -0.000533520 -0.008438661 0.004970862 0.008424045 0.003792921 -0.006504165 -0.008740887 -0.005533940 0.002023904 0.005523778 0.001259905 -0.005930874 -0.010651760 -0.001027145 0.000765586 -0.000513053 -0.001065614 -0.004611971 0.000322584 -0.004102482 0.001200079 -0.002655602 -0.000524159 0.003267316 -0.004739511 -0.001556940 -0.002455283 0.003989449 -0.002994128 0.003102413 -0.003605305 0.006826917 0.000409572 -0.001590485 0.001078763 -0.013549100 0.010429157 0.010909817 0.011481771 -0.008937083 -0.005115299 0.000238208 -0.005150902 0.004076316 -0.003317067 -0.001160430 -0.001784871 0.002441539 0.004336828 0.002047490 -0.003231440 -0.004038383 -0.004482877 0.002853494 0.001713128 0.004619636 0.000908415 0.004253474 0.000450553 0.000956646 0.000779504 0.000457004 -0.001793476 -0.000465343 -0.000368068 -0.000227359 -0.001747819 0.000468302 0.001093231 0.000107607 -0.001023660 0.000281444 0.001151840 0.001334124 -0.000036575 0.001708459 0.000502215 -0.000447402 -0.002479416 -0.001502785 0.001259510 0.000988377 0.001901310 0.000351745 -0.000564405 -0.000858355 -0.000175139 -0.000048595 -0.001048561 -0.000814046 0.000369907 -0.001175069 -0.000393864 -0.000451760 0.000180579 0.000506912 -0.000352560 0.001020759 0.000650260 0.000932847 0.001137211 0.000352511 0.000993814 -0.000319339 -0.000623336 -0.001045067 -0.001179231 0.000265057 -0.000263948 0.015559666 0.005106779 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94304535582 -2044.94305079827 -0.000005442448 -2044.94305077267 0.000000025602 -2044.94305087418 -0.000000101509 -2044.94305087839 -0.000000004211 -2044.94305088000 -0.000000001615 -2044.94305087973 0.000000000276 -2044.94305087991 -0.000000000186 -2044.94305088006 -0.000000000144 -2044.94305088 9 2.038242757527e+03 -1.015912288925e+04 3.400187409663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT246749.300S Mon Jul 5 17:20:25 2021 -1.08759485e+00 -4.29544380e-01 3.90752963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9430509 9.578E-9 1.204E-6 -12.5125654,3.1992035,9.3133619,-11.6817584,-9.6851626,3.76241 C01 [X(C19H17Cl2N3O3)] -0.9173318 -0.6394335 -0.519313 0.000000363 0.000000167 -0.000000319 0.000000180 -0.000000570 -0.000000818 0.000004220 -0.000001743 -0.000000877 -0.000002363 0.000003997 -0.000000721 -0.000000988 -0.000000572 0.000000860 -0.000003661 -0.000001029 0.000000501 0.000002025 -0.000000085 0.000003152 -0.000000765 0.000001552 -0.000000317 -0.000001353 -0.000001126 -0.000003045 -0.000001148 0.000000366 0.000003057 0.000000876 -0.000000259 0.000000035 0.000000016 0.000000537 0.000002146 0.000000314 -0.000000016 0.000000213 0.000000532 -0.000001560 0.000000853 0.000000479 0.000001525 0.000000862 -0.000000156 -0.000000093 -0.000000298 -0.000001312 -0.000000356 -0.000000608 -0.000000369 0.000000879 -0.000000242 0.000001281 -0.000001782 -0.000000589 -0.000001816 -0.000000694 0.000002229 0.000003461 0.000002354 -0.000004601 0.000000195 0.000001487 -0.000000525 0.000000131 -0.000000885 -0.000000502 0.000000457 -0.000000227 -0.000000555 0.000001362 -0.000000639 -0.000000281 -0.000000586 -0.000000888 -0.000000626 -0.000000609 0.000000114 -0.000000566 -0.000000476 0.000000122 0.000001150 -0.000001361 -0.000000584 0.000000226 -0.000000611 -0.000000448 -0.000000331 0.000000180 0.000000648 0.000000129 0.000000029 0.000000818 0.000000478 0.000000616 -0.000000595 0.000000579 0.000000211 0.000000472 0.000000532 0.000000276 -0.000000433 0.000000348 0.000000253 0.000000010 -0.000000287 -0.000000110 -0.000000174 -0.000000007 -0.000000171 -0.000000372 -0.000000426 -0.000000485 0.000000306 0.000000340 0.000000303 0.000000831 0.000000681 0.000000547 -0.000000094 -0.000000108 -0.000000236 -0.000000225 -0.000000533 0.000000346 -0.000000431 -0.000000501 -0.000000076 -0.000000307 -0.000000691 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES17 PAULAPLA Optimization difenoconazole_RR CONF83 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF83 gas 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF83/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7636 1.7583 1.4214 1.4433 1.4191 1.4278 1.3755 1.3844 1.3594 1.4481 1.3526 1.3221 1.3205 1.3641 1.5477 1.5308 1.5235 1.5138 1.0963 1.0885 1.089 1.0897 1.0981 1.4026 1.3972 1.0914 1.0936 1.0925 1.3894 1.3906 1.082 1.3926 1.0815 1.3929 1.0818 1.0785 1.0793 1.3938 1.3904 1.3912 1.083 1.3931 1.0828 1.3931 1.0823 1.3913 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.8148 107.9359 119.928 122.1683 109.4969 127.9922 102.4573 102.6559 106.8027 111.3426 109.7316 106.9507 111.3062 110.6231 101.4197 109.2169 108.8994 116.1866 109.8118 110.7543 111.8066 108.4546 108.443 109.8884 108.7276 109.4865 102.7347 107.9497 110.6879 113.9192 111.1456 110.1284 123.9394 119.083 116.9679 110.3354 110.1542 110.4625 108.2021 108.5845 109.0473 122.0714 116.1739 121.7546 122.4682 117.9354 119.5958 119.5666 120.9258 119.5075 118.9347 120.4691 120.5957 115.9095 123.7272 120.2981 110.3548 122.5942 127.0457 115.032 121.6788 123.287 121.35 117.7413 120.7929 119.6168 119.8284 120.5548 119.7334 119.217 121.0492 119.4355 120.508 120.0541 119.3515 120.5373 120.1108 119.4097 119.5237 121.0666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 8.6168 -107.8044 129.3833 -26.551 -149.725 89.2111 14.8412 134.1475 -104.9152 -30.7847 -151.4586 87.9445 -156.8007 26.1379 55.9849 -127.8992 -174.3316 -0.5545 91.1262 -147.5555 -28.7394 -81.4241 39.8942 158.7103 0.5195 -178.6955 173.8335 -5.3815 0.4313 -179.0462 -0.2355 178.9359 -0.1352 179.3329 46.253 -74.2324 165.9514 -70.0777 169.4369 49.6207 168.5521 48.0667 -71.7495 52.0956 -129.0702 170.099 -11.0667 -71.1413 107.693 34.3853 150.8647 -84.0226 152.6493 -90.8713 34.2415 -80.7025 35.7769 160.8896 -61.5734 179.0278 58.4973 -175.4693 65.1319 -55.3986 58.3548 -61.0439 178.4255 -0.1131 179.9895 -178.9701 1.1326 -179.7041 0.0176 -0.7892 178.9325 179.4654 -0.4285 -0.6315 179.4746 -0.0539 179.717 -179.7711 -0.0002 -177.4312 -0.2618 2.4642 179.6336 177.534 0.5955 -2.2366 -179.1751 176.6097 -3.441 0.6117 -179.439 -176.3518 3.4139 -0.2131 179.5525 -0.4847 -179.9161 179.5664 0.135 -0.3055 179.9436 179.9333 0.1824 -179.9636 -0.0333 -0.5296 179.4007 -179.6393 0.4305 0.1127 -179.8175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00174 0.00243 0.00318 0.00494 0.00752 0.00897 0.00963 0.01307 0.01337 0.01691 0.01742 0.01768 0.01824 0.01847 0.02111 0.02151 0.02275 0.02351 0.02490 0.02513 0.02616 0.02732 0.02743 0.02937 0.02951 0.03109 0.03498 0.03674 0.03832 0.04204 0.04261 0.04462 0.04530 0.04744 0.05036 0.05270 0.05786 0.05906 0.07216 0.07241 0.08307 0.09018 0.09494 0.09923 0.10497 0.10816 0.10835 0.11112 0.11250 0.11458 0.11572 0.11590 0.11606 0.11771 0.12209 0.12323 0.12533 0.14923 0.15137 0.15760 0.15928 0.16147 0.17205 0.17649 0.17818 0.18300 0.19353 0.19467 0.19844 0.20754 0.20914 0.21371 0.21942 0.22041 0.23299 0.24392 0.24506 0.24684 0.24989 0.25484 0.25922 0.28112 0.28994 0.29886 0.30294 0.30738 0.31070 0.31746 0.32687 0.33307 0.33483 0.33654 0.34079 0.34343 0.34411 0.34455 0.34897 0.35190 0.35839 0.35935 0.36107 0.36204 0.36253 0.36374 0.36517 0.36762 0.37042 0.37151 0.38081 0.38828 0.40809 0.41208 0.41235 0.42931 0.44428 0.45732 0.46353 0.46500 0.46762 0.48626 0.50854 0.51017 0.51973 0.52055 0.60034 Angle between quadratic step and forces= 80.09 degrees. 1 2 0.00013964 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33276 3.32275 2.68609 2.72745 2.68167 2.69823 2.59939 2.61620 2.56882 2.73655 2.55607 2.49848 2.49532 2.57776 2.92475 2.89277 2.87895 2.86063 2.07177 2.05692 2.05784 2.05915 2.07518 2.65061 2.64032 2.06249 2.06669 2.06461 2.62561 2.62793 2.04469 2.63170 2.04369 2.63214 2.04440 2.03814 2.03956 2.63383 2.62743 2.62903 2.04654 2.63256 2.04614 2.63258 2.04528 2.62923 2.04512 1.89918 1.88384 2.09314 2.13224 1.91108 2.23388 1.78822 1.79168 1.86406 1.94330 1.91518 1.86664 1.94266 1.93074 1.77011 1.90620 1.90065 2.02784 1.91658 1.93303 1.95139 1.89289 1.89269 1.91791 1.89765 1.91090 1.79306 1.88408 1.93187 1.98826 1.93986 1.92210 2.16315 2.07839 2.04148 1.92572 1.92255 1.92793 1.88848 1.89516 1.90323 2.13055 2.02762 2.12502 2.13747 2.05836 2.08734 2.08683 2.11055 2.08580 2.07580 2.10258 2.10479 2.02300 2.15945 2.09960 1.92605 2.13967 2.21737 2.00769 2.12370 2.15176 2.11796 2.05497 2.10823 2.08771 2.09140 2.10408 2.08974 2.08073 2.11271 2.08454 2.10326 2.09534 2.08308 2.10377 2.09633 2.08409 2.08608 2.11301 0.15039 -1.88154 2.25816 -0.46340 -2.61319 1.55703 0.25903 2.34132 -1.83112 -0.53729 -2.64345 1.53492 -2.73669 0.45619 0.97712 -2.23226 -3.04266 -0.00968 1.59045 -2.57533 -0.50160 -1.42112 0.69629 2.77002 0.00907 -3.11882 3.03397 -0.09392 0.00753 -3.12495 -0.00411 3.12302 -0.00236 3.12995 0.80727 -1.29560 2.89640 -1.22309 2.95723 0.86605 2.94179 0.83892 -1.25226 0.90924 -2.25270 2.96879 -0.19315 -1.24165 1.87960 0.60014 2.63309 -1.46647 2.66423 -1.58600 0.59763 -1.40852 0.62442 2.80805 -1.07466 3.12463 1.02097 -3.06252 1.13677 -0.96689 1.01848 -1.06542 3.11411 -0.00197 3.14141 -3.12362 0.01977 -3.13643 0.00031 -0.01377 3.12296 3.13226 -0.00748 -0.01102 3.13242 -0.00094 3.13665 -3.13760 -0.00000 -3.09676 -0.00457 0.04301 3.13520 3.09855 0.01039 -0.03904 -3.12720 3.08242 -0.06006 0.01068 -3.13180 -3.07792 0.05958 -0.00372 3.13378 -0.00846 -3.14013 3.13402 0.00236 -0.00533 3.14061 3.14043 0.00318 -3.14096 -0.00058 -0.00924 3.13113 -3.13530 0.00751 0.00197 -3.13841 0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00012 -0.00012 -0.00011 0.00009 0.00009 0.00009 0.00010 0.00009 0.00009 -0.00004 -0.00005 -0.00004 0.00008 0.00010 -0.00005 -0.00006 -0.00002 0.00002 0.00015 0.00015 0.00015 0.00011 0.00011 0.00012 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00009 0.00007 0.00008 0.00009 0.00007 0.00008 0.00008 0.00006 0.00007 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -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 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0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00012 -0.00012 -0.00011 0.00009 0.00009 0.00009 0.00010 0.00009 0.00009 -0.00004 -0.00005 -0.00004 0.00008 0.00010 -0.00005 -0.00006 -0.00002 0.00002 0.00015 0.00015 0.00015 0.00011 0.00011 0.00012 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00009 0.00007 0.00008 0.00009 0.00007 0.00008 0.00008 0.00006 0.00007 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -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 3.33276 3.32275 2.68610 2.72744 2.68167 2.69823 2.59940 2.61620 2.56883 2.73655 2.55607 2.49848 2.49533 2.57776 2.92474 2.89277 2.87896 2.86064 2.07177 2.05692 2.05784 2.05915 2.07518 2.65061 2.64032 2.06249 2.06669 2.06461 2.62562 2.62792 2.04469 2.63170 2.04369 2.63214 2.04440 2.03814 2.03956 2.63383 2.62743 2.62903 2.04654 2.63257 2.04614 2.63258 2.04528 2.62923 2.04512 1.89918 1.88382 2.09312 2.13224 1.91108 2.23389 1.78823 1.79169 1.86407 1.94328 1.91518 1.86664 1.94267 1.93073 1.77012 1.90620 1.90064 2.02784 1.91658 1.93303 1.95140 1.89291 1.89268 1.91790 1.89765 1.91090 1.79307 1.88407 1.93186 1.98827 1.93986 1.92210 2.16315 2.07839 2.04148 1.92572 1.92255 1.92794 1.88848 1.89515 1.90323 2.13055 2.02762 2.12502 2.13747 2.05836 2.08734 2.08683 2.11055 2.08580 2.07580 2.10259 2.10479 2.02301 2.15944 2.09960 1.92605 2.13967 2.21737 2.00768 2.12370 2.15177 2.11795 2.05498 2.10823 2.08771 2.09140 2.10408 2.08974 2.08073 2.11271 2.08454 2.10326 2.09534 2.08308 2.10377 2.09633 2.08409 2.08608 2.11301 0.15027 -1.88166 2.25806 -0.46331 -2.61311 1.55712 0.25913 2.34141 -1.83103 -0.53734 -2.64350 1.53488 -2.73661 0.45629 0.97707 -2.23232 -3.04268 -0.00966 1.59060 -2.57518 -0.50144 -1.42101 0.69639 2.77013 0.00905 -3.11883 3.03399 -0.09389 0.00751 -3.12494 -0.00411 3.12302 -0.00235 3.12994 0.80736 -1.29553 2.89648 -1.22300 2.95730 0.86612 2.94187 0.83899 -1.25219 0.90922 -2.25272 2.96879 -0.19316 -1.24165 1.87959 0.60011 2.63306 -1.46649 2.66422 -1.58601 0.59762 -1.40854 0.62441 2.80804 -1.07466 3.12462 1.02097 -3.06254 1.13675 -0.96691 1.01847 -1.06543 3.11410 -0.00199 3.14141 -3.12362 0.01978 -3.13642 0.00031 -0.01378 3.12296 3.13227 -0.00747 -0.01103 3.13242 -0.00095 3.13666 -3.13760 0.00000 -3.09674 -0.00457 0.04302 3.13520 3.09854 0.01040 -0.03906 -3.12720 3.08242 -0.06006 0.01068 -3.13180 -3.07791 0.05959 -0.00372 3.13378 -0.00846 -3.14013 3.13402 0.00236 -0.00534 3.14061 3.14043 0.00319 -3.14096 -0.00058 -0.00924 3.13113 -3.13529 0.00752 0.00197 -3.13841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000725 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.531436e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7636 1.7583 1.4214 1.4433 1.4191 1.4278 1.3755 1.3844 1.3594 1.4481 1.3526 1.3221 1.3205 1.3641 1.5477 1.5308 1.5235 1.5138 1.0963 1.0885 1.089 1.0897 1.0981 1.4026 1.3972 1.0914 1.0936 1.0925 1.3894 1.3906 1.082 1.3926 1.0815 1.3929 1.0818 1.0785 1.0793 1.3938 1.3904 1.3912 1.083 1.3931 1.0828 1.3931 1.0823 1.3913 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.8148 107.9359 119.928 122.1683 109.4969 127.9922 102.4573 102.6559 106.8027 111.3426 109.7316 106.9507 111.3062 110.6231 101.4197 109.2169 108.8994 116.1866 109.8118 110.7543 111.8066 108.4546 108.443 109.8884 108.7276 109.4865 102.7347 107.9497 110.6879 113.9192 111.1456 110.1284 123.9394 119.083 116.9679 110.3354 110.1542 110.4625 108.2021 108.5845 109.0473 122.0714 116.1739 121.7546 122.4682 117.9354 119.5958 119.5666 120.9258 119.5075 118.9347 120.4691 120.5957 115.9095 123.7272 120.2981 110.3548 122.5942 127.0457 115.032 121.6788 123.287 121.35 117.7413 120.7929 119.6168 119.8284 120.5548 119.7334 119.217 121.0492 119.4355 120.508 120.0541 119.3515 120.5373 120.1108 119.4097 119.5237 121.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 8.6168 -107.8044 129.3833 -26.551 -149.725 89.2111 14.8412 134.1475 -104.9152 -30.7847 -151.4586 87.9445 -156.8007 26.1379 55.9849 -127.8992 -174.3316 -0.5545 91.1262 -147.5555 -28.7394 -81.4241 39.8942 158.7103 0.5195 -178.6955 173.8335 -5.3815 0.4313 -179.0462 -0.2355 178.9359 -0.1352 179.3329 46.253 -74.2324 165.9514 -70.0777 169.4369 49.6207 168.5521 48.0667 -71.7495 52.0956 -129.0702 170.099 -11.0667 -71.1413 107.693 34.3853 150.8647 -84.0226 152.6493 -90.8713 34.2415 -80.7025 35.7769 160.8896 -61.5734 179.0278 58.4973 -175.4693 65.1319 -55.3986 58.3548 -61.0439 178.4255 -0.1131 179.9895 -178.9701 1.1326 -179.7041 0.0176 -0.7892 178.9325 179.4654 -0.4285 -0.6315 179.4746 -0.0539 179.717 -179.7711 -0.0002 -177.4312 -0.2618 2.4642 179.6336 177.534 0.5955 -2.2366 -179.1751 176.6097 -3.441 0.6117 -179.439 -176.3518 3.4139 -0.2131 179.5525 -0.4847 -179.9161 179.5664 0.135 -0.3055 179.9436 179.9333 0.1824 -179.9636 -0.0333 -0.5296 179.4007 -179.6393 0.4305 0.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.8015626200 44 44 44 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 -0.0518914373 0.000000 10.638247 0.000000 3.038981 11.004468 0.000000 4.597592 10.268104 2.280442 0.000000 5.018906 5.905410 6.363595 6.356065 0.000000 4.316279 12.655843 2.806107 2.941673 7.829710 0.000000 5.632454 13.197712 3.741794 3.191269 8.746638 1.359364 0.000000 5.674697 14.654219 4.013630 4.634142 9.809208 2.194473 2.266056 0.000000 3.201627 10.330718 1.421417 1.419081 5.717933 2.481455 3.316444 4.329635 0.000000 4.457940 11.517264 1.443306 2.306236 7.416058 3.249631 3.728766 3.965850 2.329559 0.000000 3.434587 11.326847 2.452989 2.385346 6.420277 1.448120 2.457851 3.598953 1.547712 3.339515 0.000000 5.124420 10.591225 2.296698 1.427840 7.029350 3.695038 3.866848 4.845008 2.302278 1.523474 3.489262 0.000000 2.775744 9.012581 2.415151 2.436335 4.187558 3.811277 4.711405 5.747240 1.530787 3.495513 2.531341 3.272442 0.000000 4.966880 11.772633 2.411001 3.664285 7.901048 4.616194 5.140919 4.940815 3.596576 1.513779 4.711828 2.578359 4.430603 0.000000 1.763622 9.051970 3.006086 3.760244 3.627292 4.501780 5.622058 6.294698 2.590037 4.321737 3.246040 4.449231 1.402644 4.994819 0.000000 4.042587 7.866912 3.546200 2.738415 3.684799 4.791174 5.434815 6.810971 2.524821 4.301726 3.500660 3.587417 1.397197 5.204788 2.386849 0.000000 2.683761 8.027361 4.323092 4.864755 2.346406 5.834393 6.917186 7.672223 3.865329 5.563600 4.509101 5.537622 2.439094 6.098105 1.389415 2.768326 0.000000 4.542470 6.647813 4.725363 4.121957 2.441270 6.065389 6.765836 8.108566 3.826851 5.554272 4.700402 4.870449 2.443799 6.280620 2.780934 1.390638 2.415932 0.000000 3.994365 6.747029 5.029967 5.004684 1.375540 6.501869 7.409244 8.479151 4.344655 6.082179 5.107474 5.707395 2.814871 6.662152 2.404051 2.397544 1.392638 1.392866 0.000000 4.379708 13.593197 3.040288 3.930578 8.570171 1.352613 2.214674 1.320468 3.301387 3.418997 2.517547 4.331631 4.602073 4.488828 5.030409 5.761800 6.397751 6.996791 7.261673 0.000000 6.254143 14.371453 4.295584 4.197469 9.839128 2.090766 1.322137 1.364090 4.259728 4.076152 3.486237 4.537011 5.729504 5.274694 6.526741 6.574001 7.877974 7.919611 8.490418 2.096106 0.000000 6.269535 4.522982 7.245729 6.972856 1.384432 8.801832 9.603745 10.809403 6.570806 8.132525 7.400078 7.550924 5.075316 8.557211 4.768581 4.264355 3.595268 2.889541 2.389342 9.619638 10.736654 0.000000 6.679699 4.021317 7.249041 6.981090 2.422190 9.118680 9.871198 11.030191 6.730960 7.948950 7.793494 7.311137 5.324711 8.185830 5.167647 4.456272 4.154561 3.222333 3.011149 9.897221 10.954385 1.393763 0.000000 7.356254 4.022232 8.426317 7.969253 2.375244 9.730086 10.473770 11.812172 7.620853 9.328223 8.298678 8.664313 6.142077 9.848877 5.869096 5.244305 4.681172 3.860641 3.482046 10.624888 11.664582 1.390377 2.420711 0.000000 8.055546 2.727290 8.437105 7.983455 3.682983 10.301047 10.961824 12.218794 7.898444 9.009600 8.993738 8.242772 6.553939 9.200493 6.516356 5.553292 5.537238 4.353499 4.343564 11.128941 12.065763 2.407198 1.391222 2.793155 0.000000 8.628239 2.727379 9.473533 8.867717 3.654139 10.852257 11.514341 12.935269 8.675552 10.253471 9.440921 9.470806 7.239429 10.712952 7.089751 6.210062 5.945689 4.851085 4.686251 11.786571 12.720830 2.407311 2.794850 1.393093 2.424240 0.000000 8.922185 1.758324 9.465683 8.861487 4.147280 11.099503 11.726441 13.109931 8.785718 10.097949 9.740689 9.268886 7.404358 10.409454 7.353643 6.329395 6.289433 5.041273 5.019051 12.003896 12.893824 2.764664 2.404407 2.403462 1.393101 1.391328 0.000000 4.967668 12.500051 2.076088 2.724446 8.296065 2.788732 3.055920 3.035307 2.817979 1.096333 3.351674 2.157570 4.215488 2.160943 5.041196 5.076415 6.360941 6.394447 6.939195 2.775826 3.138077 9.064723 8.955956 10.216180 10.025995 11.172650 11.074002 0.000000 2.729131 11.435621 2.827503 3.325504 6.151820 2.068759 3.275326 3.960603 2.174027 3.993692 1.088477 4.355039 2.679183 5.196547 2.896506 3.813153 4.106799 4.807131 4.920399 2.721331 4.130937 7.272040 7.791373 8.151997 9.066408 9.383368 9.780456 4.059757 0.000000 4.224874 11.083744 3.360966 2.536417 6.418530 2.068976 2.576581 4.238283 2.159517 4.090706 1.088962 3.870292 2.850852 5.533456 3.715003 3.432139 4.797462 4.580551 5.155665 3.338776 3.812334 7.310733 7.785724 8.069683 8.915756 9.171207 9.541627 4.095840 1.778040 0.000000 6.147541 11.179456 3.243849 2.045737 7.963513 4.067104 3.869500 4.957071 3.193625 2.203281 4.120335 1.089653 4.252090 3.132543 5.489290 4.422217 6.570173 5.703578 6.656205 4.715656 4.431554 8.402497 8.123242 9.459746 8.957159 10.192411 9.951338 2.418650 5.093610 4.356395 0.000000 5.277273 9.745802 2.759056 2.086263 6.544738 4.649440 4.923799 5.869303 2.802468 2.175755 4.215490 1.098141 3.287202 2.699977 4.394097 3.347474 5.283876 4.448924 5.301413 5.268317 5.626846 6.928385 6.527287 8.086435 7.388097 8.803003 8.479108 3.059217 4.969755 4.566121 1.793547 0.000000 4.809816 12.501372 2.680465 4.401405 8.314595 4.729689 5.390323 4.735184 4.052894 2.151986 4.957763 3.505266 4.891665 1.091422 5.215233 5.859251 6.346794 6.898827 7.101662 4.297874 5.340712 9.085714 8.782186 10.395307 9.866343 11.331445 11.081108 2.490577 5.269068 5.902439 4.070171 3.725535 0.000000 6.051801 12.283312 3.362428 4.177418 8.783916 5.234065 5.517484 5.312957 4.410084 2.151375 5.485963 2.882879 5.324432 1.093645 6.009506 5.952695 7.091810 7.050368 7.551795 5.105400 5.527129 9.340955 8.872267 10.621858 9.788634 11.404656 11.014784 2.506031 6.085577 6.225696 3.072629 2.992677 1.770020 0.000000 4.816383 10.892352 2.658552 3.857896 7.212489 5.246444 5.871569 5.860923 3.729050 2.154425 5.054458 2.814642 4.188707 1.092543 4.649023 4.831322 5.573756 5.736871 6.055107 5.247245 6.169552 7.789214 7.316121 9.116589 8.300391 9.929400 9.553844 3.068298 5.462648 5.832547 3.531513 2.509691 1.773391 1.780334 0.000000 4.903464 8.074234 3.784742 2.306496 4.574879 4.764884 5.143321 6.750841 2.675559 4.217234 3.632670 3.173602 2.130576 5.225954 3.364332 1.082005 3.850291 2.142630 3.379225 5.852283 6.317612 4.945838 5.011899 5.823141 5.931167 6.638326 6.672987 4.914628 4.209923 3.388531 3.805546 2.975541 6.013490 5.813809 4.950678 0.000000 2.800838 8.334398 5.030428 5.846952 2.544062 6.528031 7.697360 8.247480 4.743094 6.328822 5.263776 6.467808 3.420042 6.736163 2.155119 3.849773 1.081476 3.391506 2.143049 6.943960 8.584732 3.869165 4.510508 4.879203 5.888014 6.176610 6.589017 7.103102 4.689849 5.622519 7.524070 6.216927 6.845865 7.768525 6.189770 4.931743 0.000000 5.624108 5.812586 5.626792 4.714498 2.715904 6.877637 7.439604 8.943542 4.676550 6.304322 5.540037 5.422035 3.418996 7.020089 3.862719 2.151747 3.399120 1.081848 2.155086 7.889841 8.637233 2.642166 2.878831 3.394478 3.751651 4.167542 4.303792 7.144613 5.739611 5.278022 6.131749 4.914935 7.728409 7.693555 6.444001 2.473608 4.287486 0.000000 3.696893 13.528866 2.960017 4.389637 8.283422 2.136473 3.239614 2.150085 3.464635 3.619035 2.836171 4.729878 4.543096 4.450843 4.676404 5.839671 6.008134 6.965439 7.028765 1.078536 3.154733 9.409667 9.704916 10.456154 10.990145 11.664016 11.893977 3.188709 2.673206 3.807618 5.289781 5.530559 4.063281 5.208921 5.108765 6.115521 6.414439 7.937186 0.000000 7.327480 15.124887 5.238991 4.924732 10.790348 3.131343 2.100399 2.154448 5.193419 4.820114 4.475463 5.157583 6.676310 5.945052 7.547990 7.420382 8.890029 8.782395 9.437689 3.137187 1.079289 11.635035 11.818645 12.539560 12.880646 13.552277 13.698743 3.822432 5.168878 4.668019 4.838608 6.253927 6.048817 6.025279 6.889870 7.052942 9.627032 9.434319 4.167511 0.000000 6.093293 4.881297 6.501947 6.429277 2.664553 8.593465 9.378747 10.395813 6.151703 7.148850 7.338408 6.604327 4.813884 7.258397 4.656686 4.096731 3.789150 3.075727 2.865218 9.282832 10.388479 2.148721 1.082981 3.397828 2.154115 3.877752 3.391555 8.190619 7.361784 7.459183 7.452014 5.771580 7.836724 7.939046 6.344490 4.687852 4.186486 2.994205 9.057245 11.259564 0.000000 7.333995 4.887951 8.647114 8.206180 2.579397 9.698457 10.462752 11.809302 7.765428 9.649222 8.251262 9.040247 6.296184 10.275490 5.938678 5.497024 4.743228 4.170218 3.681057 10.601599 11.667747 2.138976 3.393957 1.082768 3.875730 2.160805 3.393618 10.471695 8.013395 7.966393 9.847156 8.573295 10.768895 11.099729 9.615239 6.118569 4.853835 3.825926 10.422666 12.555121 4.279526 0.000000 8.569239 2.861128 8.698153 8.259189 4.569426 10.723000 11.343359 12.552995 8.272904 9.128558 9.484070 8.341681 7.023457 9.180762 7.064401 6.037913 6.192957 4.981129 5.075217 11.513626 12.399982 3.392848 2.153068 3.875415 1.082314 3.401425 2.149970 10.172317 9.627913 9.457975 9.003412 7.401142 9.880685 9.678061 8.233221 6.324891 6.570447 4.397266 11.387465 13.182534 2.491216 4.958020 0.000000 9.502983 2.862989 10.413693 9.721170 4.527344 11.641438 12.269330 13.760996 9.547996 11.209759 10.220361 10.392231 8.124567 11.727016 7.979690 7.076350 6.828687 5.733900 5.586653 12.615135 13.504621 3.392280 3.877044 2.154995 3.402033 1.082232 2.148906 12.099813 10.147656 9.876330 11.082784 9.759522 12.350307 12.417847 10.967610 7.461087 7.023035 5.012383 12.514507 14.320034 4.959960 2.501443 4.290195 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226192 0.0613577 0.0589110 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= 712 RedAO= T EigKep= 1.28D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.13D-07 NBFU= 709 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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94305088010 -2044.94305087996 0.000000000133 -2044.94305088 2 2.038242757893e+03 -1.015912289152e+04 3.400187411564e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.42% of shell-pairs survive, threshold= 0.20 IRatSp=70. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.57D+02 8.75D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 7.31D+01 1.30D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 6.49D-01 5.56D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.31D-03 3.60D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 9.99D-06 2.33D-04. 129 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.69D-08 1.02D-05. 58 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.31D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.25D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.721 14.274 240.259 19.442 4.303 208.563 494.888 24.238 401.532 42.844 22.202 344.670 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80578.400S Mon Jul 5 18:44:24 2021 -1.08759500e+00 -4.29543996e-01 3.90753132e-01 3.94721129e+02 1.42742820e+01 2.40259181e+02 1.94424937e+01 4.30318636e+00 2.08562850e+02 -2.9048 -1.4205 -0.0017 0.0012 0.0015 2.6334 9.0380 20.6659 26.0298 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9589 20.6605 26.0242 33.9616 41.0388 54.2533 69.9764 83.4383 104.0232 113.6691 128.5055 163.7960 176.1620 185.8868 187.8618 225.4390 246.0604 258.2474 272.6087 288.2676 310.6752 336.0135 355.8344 384.3114 398.1603 411.8754 422.3804 426.5554 463.2814 469.7262 486.3206 517.9440 532.4569 582.9975 606.1933 633.2890 644.6558 652.5609 672.3316 680.6498 693.3030 703.5793 724.7141 734.1844 760.2542 811.9446 820.4973 825.5315 845.1910 858.6065 859.0482 871.6779 886.9286 894.3152 896.6046 920.5125 933.7090 958.7667 966.0213 973.3842 975.4146 985.0562 994.3679 1021.0748 1029.9419 1052.2287 1059.8717 1071.1385 1098.9168 1103.2912 1129.4023 1145.5710 1158.1190 1162.2376 1164.3856 1178.1502 1189.6374 1210.1534 1216.8944 1228.2811 1239.9122 1251.8736 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF83/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF83 gas 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.8015626200 44 44 44 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 -0.0518914373 0.000000 10.638247 0.000000 3.038981 11.004468 0.000000 4.597592 10.268104 2.280442 0.000000 5.018906 5.905410 6.363595 6.356065 0.000000 4.316279 12.655843 2.806107 2.941673 7.829710 0.000000 5.632454 13.197712 3.741794 3.191269 8.746638 1.359364 0.000000 5.674697 14.654219 4.013630 4.634142 9.809208 2.194473 2.266056 0.000000 3.201627 10.330718 1.421417 1.419081 5.717933 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6.730960 7.948950 7.793494 7.311137 5.324711 8.185830 5.167647 4.456272 4.154561 3.222333 3.011149 9.897221 10.954385 1.393763 0.000000 7.356254 4.022232 8.426317 7.969253 2.375244 9.730086 10.473770 11.812172 7.620853 9.328223 8.298678 8.664313 6.142077 9.848877 5.869096 5.244305 4.681172 3.860641 3.482046 10.624888 11.664582 1.390377 2.420711 0.000000 8.055546 2.727290 8.437105 7.983455 3.682983 10.301047 10.961824 12.218794 7.898444 9.009600 8.993738 8.242772 6.553939 9.200493 6.516356 5.553292 5.537238 4.353499 4.343564 11.128941 12.065763 2.407198 1.391222 2.793155 0.000000 8.628239 2.727379 9.473533 8.867717 3.654139 10.852257 11.514341 12.935269 8.675552 10.253471 9.440921 9.470806 7.239429 10.712952 7.089751 6.210062 5.945689 4.851085 4.686251 11.786571 12.720830 2.407311 2.794850 1.393093 2.424240 0.000000 8.922185 1.758324 9.465683 8.861487 4.147280 11.099503 11.726441 13.109931 8.785718 10.097949 9.740689 9.268886 7.404358 10.409454 7.353643 6.329395 6.289433 5.041273 5.019051 12.003896 12.893824 2.764664 2.404407 2.403462 1.393101 1.391328 0.000000 4.967668 12.500051 2.076088 2.724446 8.296065 2.788732 3.055920 3.035307 2.817979 1.096333 3.351674 2.157570 4.215488 2.160943 5.041196 5.076415 6.360941 6.394447 6.939195 2.775826 3.138077 9.064723 8.955956 10.216180 10.025995 11.172650 11.074002 0.000000 2.729131 11.435621 2.827503 3.325504 6.151820 2.068759 3.275326 3.960603 2.174027 3.993692 1.088477 4.355039 2.679183 5.196547 2.896506 3.813153 4.106799 4.807131 4.920399 2.721331 4.130937 7.272040 7.791373 8.151997 9.066408 9.383368 9.780456 4.059757 0.000000 4.224874 11.083744 3.360966 2.536417 6.418530 2.068976 2.576581 4.238283 2.159517 4.090706 1.088962 3.870292 2.850852 5.533456 3.715003 3.432139 4.797462 4.580551 5.155665 3.338776 3.812334 7.310733 7.785724 8.069683 8.915756 9.171207 9.541627 4.095840 1.778040 0.000000 6.147541 11.179456 3.243849 2.045737 7.963513 4.067104 3.869500 4.957071 3.193625 2.203281 4.120335 1.089653 4.252090 3.132543 5.489290 4.422217 6.570173 5.703578 6.656205 4.715656 4.431554 8.402497 8.123242 9.459746 8.957159 10.192411 9.951338 2.418650 5.093610 4.356395 0.000000 5.277273 9.745802 2.759056 2.086263 6.544738 4.649440 4.923799 5.869303 2.802468 2.175755 4.215490 1.098141 3.287202 2.699977 4.394097 3.347474 5.283876 4.448924 5.301413 5.268317 5.626846 6.928385 6.527287 8.086435 7.388097 8.803003 8.479108 3.059217 4.969755 4.566121 1.793547 0.000000 4.809816 12.501372 2.680465 4.401405 8.314595 4.729689 5.390323 4.735184 4.052894 2.151986 4.957763 3.505266 4.891665 1.091422 5.215233 5.859251 6.346794 6.898827 7.101662 4.297874 5.340712 9.085714 8.782186 10.395307 9.866343 11.331445 11.081108 2.490577 5.269068 5.902439 4.070171 3.725535 0.000000 6.051801 12.283312 3.362428 4.177418 8.783916 5.234065 5.517484 5.312957 4.410084 2.151375 5.485963 2.882879 5.324432 1.093645 6.009506 5.952695 7.091810 7.050368 7.551795 5.105400 5.527129 9.340955 8.872267 10.621858 9.788634 11.404656 11.014784 2.506031 6.085577 6.225696 3.072629 2.992677 1.770020 0.000000 4.816383 10.892352 2.658552 3.857896 7.212489 5.246444 5.871569 5.860923 3.729050 2.154425 5.054458 2.814642 4.188707 1.092543 4.649023 4.831322 5.573756 5.736871 6.055107 5.247245 6.169552 7.789214 7.316121 9.116589 8.300391 9.929400 9.553844 3.068298 5.462648 5.832547 3.531513 2.509691 1.773391 1.780334 0.000000 4.903464 8.074234 3.784742 2.306496 4.574879 4.764884 5.143321 6.750841 2.675559 4.217234 3.632670 3.173602 2.130576 5.225954 3.364332 1.082005 3.850291 2.142630 3.379225 5.852283 6.317612 4.945838 5.011899 5.823141 5.931167 6.638326 6.672987 4.914628 4.209923 3.388531 3.805546 2.975541 6.013490 5.813809 4.950678 0.000000 2.800838 8.334398 5.030428 5.846952 2.544062 6.528031 7.697360 8.247480 4.743094 6.328822 5.263776 6.467808 3.420042 6.736163 2.155119 3.849773 1.081476 3.391506 2.143049 6.943960 8.584732 3.869165 4.510508 4.879203 5.888014 6.176610 6.589017 7.103102 4.689849 5.622519 7.524070 6.216927 6.845865 7.768525 6.189770 4.931743 0.000000 5.624108 5.812586 5.626792 4.714498 2.715904 6.877637 7.439604 8.943542 4.676550 6.304322 5.540037 5.422035 3.418996 7.020089 3.862719 2.151747 3.399120 1.081848 2.155086 7.889841 8.637233 2.642166 2.878831 3.394478 3.751651 4.167542 4.303792 7.144613 5.739611 5.278022 6.131749 4.914935 7.728409 7.693555 6.444001 2.473608 4.287486 0.000000 3.696893 13.528866 2.960017 4.389637 8.283422 2.136473 3.239614 2.150085 3.464635 3.619035 2.836171 4.729878 4.543096 4.450843 4.676404 5.839671 6.008134 6.965439 7.028765 1.078536 3.154733 9.409667 9.704916 10.456154 10.990145 11.664016 11.893977 3.188709 2.673206 3.807618 5.289781 5.530559 4.063281 5.208921 5.108765 6.115521 6.414439 7.937186 0.000000 7.327480 15.124887 5.238991 4.924732 10.790348 3.131343 2.100399 2.154448 5.193419 4.820114 4.475463 5.157583 6.676310 5.945052 7.547990 7.420382 8.890029 8.782395 9.437689 3.137187 1.079289 11.635035 11.818645 12.539560 12.880646 13.552277 13.698743 3.822432 5.168878 4.668019 4.838608 6.253927 6.048817 6.025279 6.889870 7.052942 9.627032 9.434319 4.167511 0.000000 6.093293 4.881297 6.501947 6.429277 2.664553 8.593465 9.378747 10.395813 6.151703 7.148850 7.338408 6.604327 4.813884 7.258397 4.656686 4.096731 3.789150 3.075727 2.865218 9.282832 10.388479 2.148721 1.082981 3.397828 2.154115 3.877752 3.391555 8.190619 7.361784 7.459183 7.452014 5.771580 7.836724 7.939046 6.344490 4.687852 4.186486 2.994205 9.057245 11.259564 0.000000 7.333995 4.887951 8.647114 8.206180 2.579397 9.698457 10.462752 11.809302 7.765428 9.649222 8.251262 9.040247 6.296184 10.275490 5.938678 5.497024 4.743228 4.170218 3.681057 10.601599 11.667747 2.138976 3.393957 1.082768 3.875730 2.160805 3.393618 10.471695 8.013395 7.966393 9.847156 8.573295 10.768895 11.099729 9.615239 6.118569 4.853835 3.825926 10.422666 12.555121 4.279526 0.000000 8.569239 2.861128 8.698153 8.259189 4.569426 10.723000 11.343359 12.552995 8.272904 9.128558 9.484070 8.341681 7.023457 9.180762 7.064401 6.037913 6.192957 4.981129 5.075217 11.513626 12.399982 3.392848 2.153068 3.875415 1.082314 3.401425 2.149970 10.172317 9.627913 9.457975 9.003412 7.401142 9.880685 9.678061 8.233221 6.324891 6.570447 4.397266 11.387465 13.182534 2.491216 4.958020 0.000000 9.502983 2.862989 10.413693 9.721170 4.527344 11.641438 12.269330 13.760996 9.547996 11.209759 10.220361 10.392231 8.124567 11.727016 7.979690 7.076350 6.828687 5.733900 5.586653 12.615135 13.504621 3.392280 3.877044 2.154995 3.402033 1.082232 2.148906 12.099813 10.147656 9.876330 11.082784 9.759522 12.350307 12.417847 10.967610 7.461087 7.023035 5.012383 12.514507 14.320034 4.959960 2.501443 4.290195 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226192 0.0613577 0.0589110 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= 712 RedAO= T EigKep= 1.28D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.13D-07 NBFU= 709 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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94305087998 -2044.94305088 1 2.038242757549e+03 -1.015912288940e+04 3.400187409784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT497.300S Mon Jul 5 18:44:56 2021 GINC-CIBELES17 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9430509 RMSD=3.729e-09 Dipole=-0.9173321,-0.6394336,-0.5193126 Quadrupole=-12.5125706,3.1992057,9.313365,-11.6817593,-9.6851666,3.7624087 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7015276662 -0.7447281177 2.7559031359 0 -7.5938550884 -1.6565176884 -2.3369152201 0 3.0668654653 -0.3656956922 0.0674844991 0 2.2292790848 1.1784398403 -1.3866511641 0 -3.138555161 -0.7354069813 1.428151196 0 4.0878002121 2.1795856096 0.6620183444 0 4.5626850166 3.0474348643 -0.2702859649 0 6.2693084597 1.9566583586 0.7459085474 0 2.1866693257 0.74561047 -0.0358608738 0 3.8044392139 -0.4916570998 -1.1667164895 0 2.6715080875 1.9309113691 0.8332804698 0 2.8413553268 0.1460274751 -2.1600944515 0 0.7718689124 0.3236848872 0.368648549 0 4.1378849595 -1.9494973802 -1.4013304636 0 0.4633865481 -0.3314672506 1.5699079501 0 -0.2948696674 0.6193179658 -0.4838940269 0 -0.8387530872 -0.6939614882 1.8916306639 0 -1.6081920885 0.2744753813 -0.183657494 0 -1.8738681172 -0.3916903157 1.0103760112 0 5.122983787 1.5367661382 1.2491640542 0 5.8707298194 2.8794527943 -0.1762236067 0 -4.1438936495 -0.9323596173 0.4969391031 0 -4.0018968675 -1.8531704533 -0.539651916 0 -5.3365188831 -0.2404515032 0.6759805198 0 -5.0617638439 -2.0735638994 -1.4134982945 0 -6.4025861371 -0.4649400442 -0.1922439624 0 -6.2544307305 -1.3767314373 -1.2326665081 0 4.7185313537 0.1096185324 -1.0970838027 0 2.4832536127 1.7205818258 1.8845195265 0 2.1264069108 2.8264166702 0.5387059458 0 3.3320061951 0.6122395809 -3.0140573858 0 2.0906043258 -0.5776918441 -2.504355805 0 4.767204152 -2.3292394124 -0.5945117742 0 4.682672092 -2.0646807892 -2.3426063029 0 3.2249886652 -2.5483342652 -1.4421458269 0 -0.0768132332 1.1403065329 -1.4068006073 0 -1.0603225165 -1.2062766128 2.8179298086 0 -2.4103271485 0.5234578138 -0.8655530708 0 4.983738597 0.7834176642 2.0083190566 0 6.5599797942 3.444662845 -0.7847770851 0 -3.0690166392 -2.3900984453 -0.6591926619 0 -5.4213255065 0.463716522 1.4941140222 0 -4.9677048987 -2.7862597179 -2.2225846101 0 -7.3370503111 0.0657666919 -0.0643630967 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF83/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 difenoconazole_RR CONF83 gas 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.8015626200 44 44 44 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 -0.0518914373 0.000000 10.638247 0.000000 3.038981 11.004468 0.000000 4.597592 10.268104 2.280442 0.000000 5.018906 5.905410 6.363595 6.356065 0.000000 4.316279 12.655843 2.806107 2.941673 7.829710 0.000000 5.632454 13.197712 3.741794 3.191269 8.746638 1.359364 0.000000 5.674697 14.654219 4.013630 4.634142 9.809208 2.194473 2.266056 0.000000 3.201627 10.330718 1.421417 1.419081 5.717933 2.481455 3.316444 4.329635 0.000000 4.457940 11.517264 1.443306 2.306236 7.416058 3.249631 3.728766 3.965850 2.329559 0.000000 3.434587 11.326847 2.452989 2.385346 6.420277 1.448120 2.457851 3.598953 1.547712 3.339515 0.000000 5.124420 10.591225 2.296698 1.427840 7.029350 3.695038 3.866848 4.845008 2.302278 1.523474 3.489262 0.000000 2.775744 9.012581 2.415151 2.436335 4.187558 3.811277 4.711405 5.747240 1.530787 3.495513 2.531341 3.272442 0.000000 4.966880 11.772633 2.411001 3.664285 7.901048 4.616194 5.140919 4.940815 3.596576 1.513779 4.711828 2.578359 4.430603 0.000000 1.763622 9.051970 3.006086 3.760244 3.627292 4.501780 5.622058 6.294698 2.590037 4.321737 3.246040 4.449231 1.402644 4.994819 0.000000 4.042587 7.866912 3.546200 2.738415 3.684799 4.791174 5.434815 6.810971 2.524821 4.301726 3.500660 3.587417 1.397197 5.204788 2.386849 0.000000 2.683761 8.027361 4.323092 4.864755 2.346406 5.834393 6.917186 7.672223 3.865329 5.563600 4.509101 5.537622 2.439094 6.098105 1.389415 2.768326 0.000000 4.542470 6.647813 4.725363 4.121957 2.441270 6.065389 6.765836 8.108566 3.826851 5.554272 4.700402 4.870449 2.443799 6.280620 2.780934 1.390638 2.415932 0.000000 3.994365 6.747029 5.029967 5.004684 1.375540 6.501869 7.409244 8.479151 4.344655 6.082179 5.107474 5.707395 2.814871 6.662152 2.404051 2.397544 1.392638 1.392866 0.000000 4.379708 13.593197 3.040288 3.930578 8.570171 1.352613 2.214674 1.320468 3.301387 3.418997 2.517547 4.331631 4.602073 4.488828 5.030409 5.761800 6.397751 6.996791 7.261673 0.000000 6.254143 14.371453 4.295584 4.197469 9.839128 2.090766 1.322137 1.364090 4.259728 4.076152 3.486237 4.537011 5.729504 5.274694 6.526741 6.574001 7.877974 7.919611 8.490418 2.096106 0.000000 6.269535 4.522982 7.245729 6.972856 1.384432 8.801832 9.603745 10.809403 6.570806 8.132525 7.400078 7.550924 5.075316 8.557211 4.768581 4.264355 3.595268 2.889541 2.389342 9.619638 10.736654 0.000000 6.679699 4.021317 7.249041 6.981090 2.422190 9.118680 9.871198 11.030191 6.730960 7.948950 7.793494 7.311137 5.324711 8.185830 5.167647 4.456272 4.154561 3.222333 3.011149 9.897221 10.954385 1.393763 0.000000 7.356254 4.022232 8.426317 7.969253 2.375244 9.730086 10.473770 11.812172 7.620853 9.328223 8.298678 8.664313 6.142077 9.848877 5.869096 5.244305 4.681172 3.860641 3.482046 10.624888 11.664582 1.390377 2.420711 0.000000 8.055546 2.727290 8.437105 7.983455 3.682983 10.301047 10.961824 12.218794 7.898444 9.009600 8.993738 8.242772 6.553939 9.200493 6.516356 5.553292 5.537238 4.353499 4.343564 11.128941 12.065763 2.407198 1.391222 2.793155 0.000000 8.628239 2.727379 9.473533 8.867717 3.654139 10.852257 11.514341 12.935269 8.675552 10.253471 9.440921 9.470806 7.239429 10.712952 7.089751 6.210062 5.945689 4.851085 4.686251 11.786571 12.720830 2.407311 2.794850 1.393093 2.424240 0.000000 8.922185 1.758324 9.465683 8.861487 4.147280 11.099503 11.726441 13.109931 8.785718 10.097949 9.740689 9.268886 7.404358 10.409454 7.353643 6.329395 6.289433 5.041273 5.019051 12.003896 12.893824 2.764664 2.404407 2.403462 1.393101 1.391328 0.000000 4.967668 12.500051 2.076088 2.724446 8.296065 2.788732 3.055920 3.035307 2.817979 1.096333 3.351674 2.157570 4.215488 2.160943 5.041196 5.076415 6.360941 6.394447 6.939195 2.775826 3.138077 9.064723 8.955956 10.216180 10.025995 11.172650 11.074002 0.000000 2.729131 11.435621 2.827503 3.325504 6.151820 2.068759 3.275326 3.960603 2.174027 3.993692 1.088477 4.355039 2.679183 5.196547 2.896506 3.813153 4.106799 4.807131 4.920399 2.721331 4.130937 7.272040 7.791373 8.151997 9.066408 9.383368 9.780456 4.059757 0.000000 4.224874 11.083744 3.360966 2.536417 6.418530 2.068976 2.576581 4.238283 2.159517 4.090706 1.088962 3.870292 2.850852 5.533456 3.715003 3.432139 4.797462 4.580551 5.155665 3.338776 3.812334 7.310733 7.785724 8.069683 8.915756 9.171207 9.541627 4.095840 1.778040 0.000000 6.147541 11.179456 3.243849 2.045737 7.963513 4.067104 3.869500 4.957071 3.193625 2.203281 4.120335 1.089653 4.252090 3.132543 5.489290 4.422217 6.570173 5.703578 6.656205 4.715656 4.431554 8.402497 8.123242 9.459746 8.957159 10.192411 9.951338 2.418650 5.093610 4.356395 0.000000 5.277273 9.745802 2.759056 2.086263 6.544738 4.649440 4.923799 5.869303 2.802468 2.175755 4.215490 1.098141 3.287202 2.699977 4.394097 3.347474 5.283876 4.448924 5.301413 5.268317 5.626846 6.928385 6.527287 8.086435 7.388097 8.803003 8.479108 3.059217 4.969755 4.566121 1.793547 0.000000 4.809816 12.501372 2.680465 4.401405 8.314595 4.729689 5.390323 4.735184 4.052894 2.151986 4.957763 3.505266 4.891665 1.091422 5.215233 5.859251 6.346794 6.898827 7.101662 4.297874 5.340712 9.085714 8.782186 10.395307 9.866343 11.331445 11.081108 2.490577 5.269068 5.902439 4.070171 3.725535 0.000000 6.051801 12.283312 3.362428 4.177418 8.783916 5.234065 5.517484 5.312957 4.410084 2.151375 5.485963 2.882879 5.324432 1.093645 6.009506 5.952695 7.091810 7.050368 7.551795 5.105400 5.527129 9.340955 8.872267 10.621858 9.788634 11.404656 11.014784 2.506031 6.085577 6.225696 3.072629 2.992677 1.770020 0.000000 4.816383 10.892352 2.658552 3.857896 7.212489 5.246444 5.871569 5.860923 3.729050 2.154425 5.054458 2.814642 4.188707 1.092543 4.649023 4.831322 5.573756 5.736871 6.055107 5.247245 6.169552 7.789214 7.316121 9.116589 8.300391 9.929400 9.553844 3.068298 5.462648 5.832547 3.531513 2.509691 1.773391 1.780334 0.000000 4.903464 8.074234 3.784742 2.306496 4.574879 4.764884 5.143321 6.750841 2.675559 4.217234 3.632670 3.173602 2.130576 5.225954 3.364332 1.082005 3.850291 2.142630 3.379225 5.852283 6.317612 4.945838 5.011899 5.823141 5.931167 6.638326 6.672987 4.914628 4.209923 3.388531 3.805546 2.975541 6.013490 5.813809 4.950678 0.000000 2.800838 8.334398 5.030428 5.846952 2.544062 6.528031 7.697360 8.247480 4.743094 6.328822 5.263776 6.467808 3.420042 6.736163 2.155119 3.849773 1.081476 3.391506 2.143049 6.943960 8.584732 3.869165 4.510508 4.879203 5.888014 6.176610 6.589017 7.103102 4.689849 5.622519 7.524070 6.216927 6.845865 7.768525 6.189770 4.931743 0.000000 5.624108 5.812586 5.626792 4.714498 2.715904 6.877637 7.439604 8.943542 4.676550 6.304322 5.540037 5.422035 3.418996 7.020089 3.862719 2.151747 3.399120 1.081848 2.155086 7.889841 8.637233 2.642166 2.878831 3.394478 3.751651 4.167542 4.303792 7.144613 5.739611 5.278022 6.131749 4.914935 7.728409 7.693555 6.444001 2.473608 4.287486 0.000000 3.696893 13.528866 2.960017 4.389637 8.283422 2.136473 3.239614 2.150085 3.464635 3.619035 2.836171 4.729878 4.543096 4.450843 4.676404 5.839671 6.008134 6.965439 7.028765 1.078536 3.154733 9.409667 9.704916 10.456154 10.990145 11.664016 11.893977 3.188709 2.673206 3.807618 5.289781 5.530559 4.063281 5.208921 5.108765 6.115521 6.414439 7.937186 0.000000 7.327480 15.124887 5.238991 4.924732 10.790348 3.131343 2.100399 2.154448 5.193419 4.820114 4.475463 5.157583 6.676310 5.945052 7.547990 7.420382 8.890029 8.782395 9.437689 3.137187 1.079289 11.635035 11.818645 12.539560 12.880646 13.552277 13.698743 3.822432 5.168878 4.668019 4.838608 6.253927 6.048817 6.025279 6.889870 7.052942 9.627032 9.434319 4.167511 0.000000 6.093293 4.881297 6.501947 6.429277 2.664553 8.593465 9.378747 10.395813 6.151703 7.148850 7.338408 6.604327 4.813884 7.258397 4.656686 4.096731 3.789150 3.075727 2.865218 9.282832 10.388479 2.148721 1.082981 3.397828 2.154115 3.877752 3.391555 8.190619 7.361784 7.459183 7.452014 5.771580 7.836724 7.939046 6.344490 4.687852 4.186486 2.994205 9.057245 11.259564 0.000000 7.333995 4.887951 8.647114 8.206180 2.579397 9.698457 10.462752 11.809302 7.765428 9.649222 8.251262 9.040247 6.296184 10.275490 5.938678 5.497024 4.743228 4.170218 3.681057 10.601599 11.667747 2.138976 3.393957 1.082768 3.875730 2.160805 3.393618 10.471695 8.013395 7.966393 9.847156 8.573295 10.768895 11.099729 9.615239 6.118569 4.853835 3.825926 10.422666 12.555121 4.279526 0.000000 8.569239 2.861128 8.698153 8.259189 4.569426 10.723000 11.343359 12.552995 8.272904 9.128558 9.484070 8.341681 7.023457 9.180762 7.064401 6.037913 6.192957 4.981129 5.075217 11.513626 12.399982 3.392848 2.153068 3.875415 1.082314 3.401425 2.149970 10.172317 9.627913 9.457975 9.003412 7.401142 9.880685 9.678061 8.233221 6.324891 6.570447 4.397266 11.387465 13.182534 2.491216 4.958020 0.000000 9.502983 2.862989 10.413693 9.721170 4.527344 11.641438 12.269330 13.760996 9.547996 11.209759 10.220361 10.392231 8.124567 11.727016 7.979690 7.076350 6.828687 5.733900 5.586653 12.615135 13.504621 3.392280 3.877044 2.154995 3.402033 1.082232 2.148906 12.099813 10.147656 9.876330 11.082784 9.759522 12.350307 12.417847 10.967610 7.461087 7.023035 5.012383 12.514507 14.320034 4.959960 2.501443 4.290195 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226192 0.0613577 0.0589110 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= 712 RedAO= T EigKep= 1.28D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.13D-07 NBFU= 709 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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94305087998 -2044.94305088 1 2.038242757549e+03 -1.015912288940e+04 3.400187409784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.5993 269.57 0.0196 0.000 99 107 0.10418 105 106 0.66911 -2044.77403016 2 Singlet-A 4.9103 252.50 0.2888 0.000 104 106 0.12405 105 107 0.65435 105 108 0.12228 3 Singlet-A 4.9537 250.29 0.0521 0.000 99 107 -0.15226 102 106 0.12692 102 107 0.13590 102 109 0.11572 103 107 -0.11523 104 106 0.14324 105 107 -0.18757 105 108 0.56176 4 Singlet-A 5.2303 237.05 0.0360 0.000 99 107 -0.10270 102 106 0.24703 103 106 0.11865 104 106 0.52679 105 108 -0.30363 105 109 -0.13212 5 Singlet-A 5.3429 232.05 0.0070 0.000 102 107 -0.12262 104 106 0.17334 104 107 -0.27154 105 109 0.57983 6 Singlet-A 5.4866 225.98 0.0523 0.000 99 107 0.15352 102 106 -0.12236 102 107 0.20782 102 108 0.13322 103 106 -0.27790 103 107 -0.17122 104 106 0.10801 104 108 0.46271 105 106 -0.11420 7 Singlet-A 5.4941 225.67 0.0717 0.000 102 106 0.41851 102 108 0.13444 103 106 0.16880 103 108 0.17505 104 106 -0.27321 104 107 -0.28054 105 106 -0.10028 105 108 -0.12991 8 Singlet-A 5.5427 223.69 0.0531 0.000 102 106 -0.24911 102 107 0.17948 102 108 0.17316 103 106 0.51454 104 107 0.22265 9 Singlet-A 5.6229 220.50 0.0538 0.000 101 107 0.12069 102 106 0.25434 102 107 -0.14245 103 107 -0.28408 103 108 0.11734 103 109 -0.14829 104 107 0.41168 104 109 0.11771 105 109 0.16057 105 111 -0.10274 10 Singlet-A 5.6683 218.73 0.0005 0.000 105 110 -0.12821 105 111 0.63723 PT33946.300S Mon Jul 5 19:20:19 2021 GINC-CIBELES17 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9430509 RMSD=5.994e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7015276662 -0.7447281177 2.7559031359 0 -7.5938550884 -1.6565176884 -2.3369152201 0 3.0668654653 -0.3656956922 0.0674844991 0 2.2292790848 1.1784398403 -1.3866511641 0 -3.138555161 -0.7354069813 1.428151196 0 4.0878002121 2.1795856096 0.6620183444 0 4.5626850166 3.0474348643 -0.2702859649 0 6.2693084597 1.9566583586 0.7459085474 0 2.1866693257 0.74561047 -0.0358608738 0 3.8044392139 -0.4916570998 -1.1667164895 0 2.6715080875 1.9309113691 0.8332804698 0 2.8413553268 0.1460274751 -2.1600944515 0 0.7718689124 0.3236848872 0.368648549 0 4.1378849595 -1.9494973802 -1.4013304636 0 0.4633865481 -0.3314672506 1.5699079501 0 -0.2948696674 0.6193179658 -0.4838940269 0 -0.8387530872 -0.6939614882 1.8916306639 0 -1.6081920885 0.2744753813 -0.183657494 0 -1.8738681172 -0.3916903157 1.0103760112 0 5.122983787 1.5367661382 1.2491640542 0 5.8707298194 2.8794527943 -0.1762236067 0 -4.1438936495 -0.9323596173 0.4969391031 0 -4.0018968675 -1.8531704533 -0.539651916 0 -5.3365188831 -0.2404515032 0.6759805198 0 -5.0617638439 -2.0735638994 -1.4134982945 0 -6.4025861371 -0.4649400442 -0.1922439624 0 -6.2544307305 -1.3767314373 -1.2326665081 0 4.7185313537 0.1096185324 -1.0970838027 0 2.4832536127 1.7205818258 1.8845195265 0 2.1264069108 2.8264166702 0.5387059458 0 3.3320061951 0.6122395809 -3.0140573858 0 2.0906043258 -0.5776918441 -2.504355805 0 4.767204152 -2.3292394124 -0.5945117742 0 4.682672092 -2.0646807892 -2.3426063029 0 3.2249886652 -2.5483342652 -1.4421458269 0 -0.0768132332 1.1403065329 -1.4068006073 0 -1.0603225165 -1.2062766128 2.8179298086 0 -2.4103271485 0.5234578138 -0.8655530708 0 4.983738597 0.7834176642 2.0083190566 0 6.5599797942 3.444662845 -0.7847770851 0 -3.0690166392 -2.3900984453 -0.6591926619 0 -5.4213255065 0.463716522 1.4941140222 0 -4.9677048987 -2.7862597179 -2.2225846101 0 -7.3370503111 0.0657666919 -0.0643630967 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF83/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF83 gas 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2675.8015626200 44 44 44 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 -0.0518914373 0.000000 10.638247 0.000000 3.038981 11.004468 0.000000 4.597592 10.268104 2.280442 0.000000 5.018906 5.905410 6.363595 6.356065 0.000000 4.316279 12.655843 2.806107 2.941673 7.829710 0.000000 5.632454 13.197712 3.741794 3.191269 8.746638 1.359364 0.000000 5.674697 14.654219 4.013630 4.634142 9.809208 2.194473 2.266056 0.000000 3.201627 10.330718 1.421417 1.419081 5.717933 2.481455 3.316444 4.329635 0.000000 4.457940 11.517264 1.443306 2.306236 7.416058 3.249631 3.728766 3.965850 2.329559 0.000000 3.434587 11.326847 2.452989 2.385346 6.420277 1.448120 2.457851 3.598953 1.547712 3.339515 0.000000 5.124420 10.591225 2.296698 1.427840 7.029350 3.695038 3.866848 4.845008 2.302278 1.523474 3.489262 0.000000 2.775744 9.012581 2.415151 2.436335 4.187558 3.811277 4.711405 5.747240 1.530787 3.495513 2.531341 3.272442 0.000000 4.966880 11.772633 2.411001 3.664285 7.901048 4.616194 5.140919 4.940815 3.596576 1.513779 4.711828 2.578359 4.430603 0.000000 1.763622 9.051970 3.006086 3.760244 3.627292 4.501780 5.622058 6.294698 2.590037 4.321737 3.246040 4.449231 1.402644 4.994819 0.000000 4.042587 7.866912 3.546200 2.738415 3.684799 4.791174 5.434815 6.810971 2.524821 4.301726 3.500660 3.587417 1.397197 5.204788 2.386849 0.000000 2.683761 8.027361 4.323092 4.864755 2.346406 5.834393 6.917186 7.672223 3.865329 5.563600 4.509101 5.537622 2.439094 6.098105 1.389415 2.768326 0.000000 4.542470 6.647813 4.725363 4.121957 2.441270 6.065389 6.765836 8.108566 3.826851 5.554272 4.700402 4.870449 2.443799 6.280620 2.780934 1.390638 2.415932 0.000000 3.994365 6.747029 5.029967 5.004684 1.375540 6.501869 7.409244 8.479151 4.344655 6.082179 5.107474 5.707395 2.814871 6.662152 2.404051 2.397544 1.392638 1.392866 0.000000 4.379708 13.593197 3.040288 3.930578 8.570171 1.352613 2.214674 1.320468 3.301387 3.418997 2.517547 4.331631 4.602073 4.488828 5.030409 5.761800 6.397751 6.996791 7.261673 0.000000 6.254143 14.371453 4.295584 4.197469 9.839128 2.090766 1.322137 1.364090 4.259728 4.076152 3.486237 4.537011 5.729504 5.274694 6.526741 6.574001 7.877974 7.919611 8.490418 2.096106 0.000000 6.269535 4.522982 7.245729 6.972856 1.384432 8.801832 9.603745 10.809403 6.570806 8.132525 7.400078 7.550924 5.075316 8.557211 4.768581 4.264355 3.595268 2.889541 2.389342 9.619638 10.736654 0.000000 6.679699 4.021317 7.249041 6.981090 2.422190 9.118680 9.871198 11.030191 6.730960 7.948950 7.793494 7.311137 5.324711 8.185830 5.167647 4.456272 4.154561 3.222333 3.011149 9.897221 10.954385 1.393763 0.000000 7.356254 4.022232 8.426317 7.969253 2.375244 9.730086 10.473770 11.812172 7.620853 9.328223 8.298678 8.664313 6.142077 9.848877 5.869096 5.244305 4.681172 3.860641 3.482046 10.624888 11.664582 1.390377 2.420711 0.000000 8.055546 2.727290 8.437105 7.983455 3.682983 10.301047 10.961824 12.218794 7.898444 9.009600 8.993738 8.242772 6.553939 9.200493 6.516356 5.553292 5.537238 4.353499 4.343564 11.128941 12.065763 2.407198 1.391222 2.793155 0.000000 8.628239 2.727379 9.473533 8.867717 3.654139 10.852257 11.514341 12.935269 8.675552 10.253471 9.440921 9.470806 7.239429 10.712952 7.089751 6.210062 5.945689 4.851085 4.686251 11.786571 12.720830 2.407311 2.794850 1.393093 2.424240 0.000000 8.922185 1.758324 9.465683 8.861487 4.147280 11.099503 11.726441 13.109931 8.785718 10.097949 9.740689 9.268886 7.404358 10.409454 7.353643 6.329395 6.289433 5.041273 5.019051 12.003896 12.893824 2.764664 2.404407 2.403462 1.393101 1.391328 0.000000 4.967668 12.500051 2.076088 2.724446 8.296065 2.788732 3.055920 3.035307 2.817979 1.096333 3.351674 2.157570 4.215488 2.160943 5.041196 5.076415 6.360941 6.394447 6.939195 2.775826 3.138077 9.064723 8.955956 10.216180 10.025995 11.172650 11.074002 0.000000 2.729131 11.435621 2.827503 3.325504 6.151820 2.068759 3.275326 3.960603 2.174027 3.993692 1.088477 4.355039 2.679183 5.196547 2.896506 3.813153 4.106799 4.807131 4.920399 2.721331 4.130937 7.272040 7.791373 8.151997 9.066408 9.383368 9.780456 4.059757 0.000000 4.224874 11.083744 3.360966 2.536417 6.418530 2.068976 2.576581 4.238283 2.159517 4.090706 1.088962 3.870292 2.850852 5.533456 3.715003 3.432139 4.797462 4.580551 5.155665 3.338776 3.812334 7.310733 7.785724 8.069683 8.915756 9.171207 9.541627 4.095840 1.778040 0.000000 6.147541 11.179456 3.243849 2.045737 7.963513 4.067104 3.869500 4.957071 3.193625 2.203281 4.120335 1.089653 4.252090 3.132543 5.489290 4.422217 6.570173 5.703578 6.656205 4.715656 4.431554 8.402497 8.123242 9.459746 8.957159 10.192411 9.951338 2.418650 5.093610 4.356395 0.000000 5.277273 9.745802 2.759056 2.086263 6.544738 4.649440 4.923799 5.869303 2.802468 2.175755 4.215490 1.098141 3.287202 2.699977 4.394097 3.347474 5.283876 4.448924 5.301413 5.268317 5.626846 6.928385 6.527287 8.086435 7.388097 8.803003 8.479108 3.059217 4.969755 4.566121 1.793547 0.000000 4.809816 12.501372 2.680465 4.401405 8.314595 4.729689 5.390323 4.735184 4.052894 2.151986 4.957763 3.505266 4.891665 1.091422 5.215233 5.859251 6.346794 6.898827 7.101662 4.297874 5.340712 9.085714 8.782186 10.395307 9.866343 11.331445 11.081108 2.490577 5.269068 5.902439 4.070171 3.725535 0.000000 6.051801 12.283312 3.362428 4.177418 8.783916 5.234065 5.517484 5.312957 4.410084 2.151375 5.485963 2.882879 5.324432 1.093645 6.009506 5.952695 7.091810 7.050368 7.551795 5.105400 5.527129 9.340955 8.872267 10.621858 9.788634 11.404656 11.014784 2.506031 6.085577 6.225696 3.072629 2.992677 1.770020 0.000000 4.816383 10.892352 2.658552 3.857896 7.212489 5.246444 5.871569 5.860923 3.729050 2.154425 5.054458 2.814642 4.188707 1.092543 4.649023 4.831322 5.573756 5.736871 6.055107 5.247245 6.169552 7.789214 7.316121 9.116589 8.300391 9.929400 9.553844 3.068298 5.462648 5.832547 3.531513 2.509691 1.773391 1.780334 0.000000 4.903464 8.074234 3.784742 2.306496 4.574879 4.764884 5.143321 6.750841 2.675559 4.217234 3.632670 3.173602 2.130576 5.225954 3.364332 1.082005 3.850291 2.142630 3.379225 5.852283 6.317612 4.945838 5.011899 5.823141 5.931167 6.638326 6.672987 4.914628 4.209923 3.388531 3.805546 2.975541 6.013490 5.813809 4.950678 0.000000 2.800838 8.334398 5.030428 5.846952 2.544062 6.528031 7.697360 8.247480 4.743094 6.328822 5.263776 6.467808 3.420042 6.736163 2.155119 3.849773 1.081476 3.391506 2.143049 6.943960 8.584732 3.869165 4.510508 4.879203 5.888014 6.176610 6.589017 7.103102 4.689849 5.622519 7.524070 6.216927 6.845865 7.768525 6.189770 4.931743 0.000000 5.624108 5.812586 5.626792 4.714498 2.715904 6.877637 7.439604 8.943542 4.676550 6.304322 5.540037 5.422035 3.418996 7.020089 3.862719 2.151747 3.399120 1.081848 2.155086 7.889841 8.637233 2.642166 2.878831 3.394478 3.751651 4.167542 4.303792 7.144613 5.739611 5.278022 6.131749 4.914935 7.728409 7.693555 6.444001 2.473608 4.287486 0.000000 3.696893 13.528866 2.960017 4.389637 8.283422 2.136473 3.239614 2.150085 3.464635 3.619035 2.836171 4.729878 4.543096 4.450843 4.676404 5.839671 6.008134 6.965439 7.028765 1.078536 3.154733 9.409667 9.704916 10.456154 10.990145 11.664016 11.893977 3.188709 2.673206 3.807618 5.289781 5.530559 4.063281 5.208921 5.108765 6.115521 6.414439 7.937186 0.000000 7.327480 15.124887 5.238991 4.924732 10.790348 3.131343 2.100399 2.154448 5.193419 4.820114 4.475463 5.157583 6.676310 5.945052 7.547990 7.420382 8.890029 8.782395 9.437689 3.137187 1.079289 11.635035 11.818645 12.539560 12.880646 13.552277 13.698743 3.822432 5.168878 4.668019 4.838608 6.253927 6.048817 6.025279 6.889870 7.052942 9.627032 9.434319 4.167511 0.000000 6.093293 4.881297 6.501947 6.429277 2.664553 8.593465 9.378747 10.395813 6.151703 7.148850 7.338408 6.604327 4.813884 7.258397 4.656686 4.096731 3.789150 3.075727 2.865218 9.282832 10.388479 2.148721 1.082981 3.397828 2.154115 3.877752 3.391555 8.190619 7.361784 7.459183 7.452014 5.771580 7.836724 7.939046 6.344490 4.687852 4.186486 2.994205 9.057245 11.259564 0.000000 7.333995 4.887951 8.647114 8.206180 2.579397 9.698457 10.462752 11.809302 7.765428 9.649222 8.251262 9.040247 6.296184 10.275490 5.938678 5.497024 4.743228 4.170218 3.681057 10.601599 11.667747 2.138976 3.393957 1.082768 3.875730 2.160805 3.393618 10.471695 8.013395 7.966393 9.847156 8.573295 10.768895 11.099729 9.615239 6.118569 4.853835 3.825926 10.422666 12.555121 4.279526 0.000000 8.569239 2.861128 8.698153 8.259189 4.569426 10.723000 11.343359 12.552995 8.272904 9.128558 9.484070 8.341681 7.023457 9.180762 7.064401 6.037913 6.192957 4.981129 5.075217 11.513626 12.399982 3.392848 2.153068 3.875415 1.082314 3.401425 2.149970 10.172317 9.627913 9.457975 9.003412 7.401142 9.880685 9.678061 8.233221 6.324891 6.570447 4.397266 11.387465 13.182534 2.491216 4.958020 0.000000 9.502983 2.862989 10.413693 9.721170 4.527344 11.641438 12.269330 13.760996 9.547996 11.209759 10.220361 10.392231 8.124567 11.727016 7.979690 7.076350 6.828687 5.733900 5.586653 12.615135 13.504621 3.392280 3.877044 2.154995 3.402033 1.082232 2.148906 12.099813 10.147656 9.876330 11.082784 9.759522 12.350307 12.417847 10.967610 7.461087 7.023035 5.012383 12.514507 14.320034 4.959960 2.501443 4.290195 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226192 0.0613577 0.0589110 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= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.61D-07 NBFU= 1217 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= 1325 1322 1322 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94781612712 -2045.03312277331 -0.085306646190 -2045.03288677087 0.000236002435 -2045.03373050970 -0.000843738828 -2045.03377170613 -0.000041196430 -2045.03378567673 -0.000013970602 -2045.03378714488 -0.000001468147 -2045.03378721637 -0.000000071494 -2045.03378723034 -0.000000013968 -2045.03378723125 -0.000000000912 -2045.03378723152 -0.000000000266 -2045.03378723154 -0.000000000016 -2045.03378723 12 2.037819574310e+03 -1.015928148733e+04 3.400678454609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT29108.600S Mon Jul 5 19:50:39 2021 GINC-CIBELES17 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0337872 RMSD=5.657e-09 Dipole=-0.9121671,-0.6297715,-0.467197 Quadrupole=-12.4913395,3.3334453,9.1578942,-11.4608607,-9.5938967,3.508883 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7015276662 -0.7447281177 2.7559031359 0 -7.5938550884 -1.6565176884 -2.3369152201 0 3.0668654653 -0.3656956922 0.0674844991 0 2.2292790848 1.1784398403 -1.3866511641 0 -3.138555161 -0.7354069813 1.428151196 0 4.0878002121 2.1795856096 0.6620183444 0 4.5626850166 3.0474348643 -0.2702859649 0 6.2693084597 1.9566583586 0.7459085474 0 2.1866693257 0.74561047 -0.0358608738 0 3.8044392139 -0.4916570998 -1.1667164895 0 2.6715080875 1.9309113691 0.8332804698 0 2.8413553268 0.1460274751 -2.1600944515 0 0.7718689124 0.3236848872 0.368648549 0 4.1378849595 -1.9494973802 -1.4013304636 0 0.4633865481 -0.3314672506 1.5699079501 0 -0.2948696674 0.6193179658 -0.4838940269 0 -0.8387530872 -0.6939614882 1.8916306639 0 -1.6081920885 0.2744753813 -0.183657494 0 -1.8738681172 -0.3916903157 1.0103760112 0 5.122983787 1.5367661382 1.2491640542 0 5.8707298194 2.8794527943 -0.1762236067 0 -4.1438936495 -0.9323596173 0.4969391031 0 -4.0018968675 -1.8531704533 -0.539651916 0 -5.3365188831 -0.2404515032 0.6759805198 0 -5.0617638439 -2.0735638994 -1.4134982945 0 -6.4025861371 -0.4649400442 -0.1922439624 0 -6.2544307305 -1.3767314373 -1.2326665081 0 4.7185313537 0.1096185324 -1.0970838027 0 2.4832536127 1.7205818258 1.8845195265 0 2.1264069108 2.8264166702 0.5387059458 0 3.3320061951 0.6122395809 -3.0140573858 0 2.0906043258 -0.5776918441 -2.504355805 0 4.767204152 -2.3292394124 -0.5945117742 0 4.682672092 -2.0646807892 -2.3426063029 0 3.2249886652 -2.5483342652 -1.4421458269 0 -0.0768132332 1.1403065329 -1.4068006073 0 -1.0603225165 -1.2062766128 2.8179298086 0 -2.4103271485 0.5234578138 -0.8655530708 0 4.983738597 0.7834176642 2.0083190566 0 6.5599797942 3.444662845 -0.7847770851 0 -3.0690166392 -2.3900984453 -0.6591926619 0 -5.4213255065 0.463716522 1.4941140222 0 -4.9677048987 -2.7862597179 -2.2225846101 0 -7.3370503111 0.0657666919 -0.0643630967