Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization difenoconazole_RS CONF106 gas EM64L-G16RevC.01 19-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-2557088/Gau-26973.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557088/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF106/op #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_RS CONF106 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 1.7344 1.7265 1.3963 1.4218 1.3933 1.4078 1.3565 1.3675 1.3353 1.4349 1.3418 1.3105 1.307 1.35 1.5353 1.5273 1.5377 1.5139 1.0956 1.0888 1.0894 1.0906 1.0958 1.3907 1.3937 1.0894 1.0906 1.0906 1.3876 1.3801 1.0807 1.387 1.0813 1.3883 1.0815 1.0797 1.0787 1.3879 1.3847 1.3843 1.0823 1.3864 1.0818 1.3869 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 26 108.8306 105.5975 119.794 121.8423 109.654 128.2118 102.5863 102.4948 105.5568 109.4862 110.2407 107.534 112.3118 111.4938 103.0439 109.4726 109.5533 114.116 110.6038 109.8066 112.5396 108.0823 109.2965 109.0346 109.3292 108.4716 103.4429 108.6421 111.2626 113.3209 111.5729 108.5242 123.6852 119.5501 116.682 111.024 110.4359 111.0517 107.7961 108.2056 108.21 121.6985 115.9819 122.288 122.3335 118.7225 118.9416 119.2818 119.3616 121.3521 119.4897 120.68 119.8273 123.3576 116.7246 119.894 110.2646 122.9539 126.7814 114.9933 121.7576 123.2466 120.7372 118.742 120.4806 119.7745 120.2167 120.0083 119.8178 119.8205 120.3598 119.646 120.1522 120.201 119.6194 120.1459 120.2339 119.6113 119.7295 120.659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -26.6834 -142.1661 94.8284 5.8557 127.643 -111.8942 37.8097 154.6237 -82.3511 -33.0632 -153.7408 86.8487 15.0383 -166.7409 68.1864 -114.1078 -174.9829 -0.7116 76.6056 -162.9325 -45.0634 -96.5233 23.9386 141.8076 0.8952 -179.2242 174.6999 -5.4196 0.3256 -179.1238 -0.6385 179.4867 0.1895 179.6297 -78.8664 161.2213 42.784 166.9194 47.0071 -71.4302 43.3931 -76.5192 165.0435 -165.0958 18.3251 -47.6896 135.7313 73.0802 -103.4988 16.5152 133.9632 -103.1842 -102.08 15.3681 138.2207 133.5237 -109.0283 13.8243 56.4351 175.9487 -64.0013 171.3053 -69.1811 50.869 -63.8732 55.6404 175.6904 -0.5977 -178.4683 176.0717 -1.7989 178.6391 -0.7898 1.8246 -177.6042 -177.4857 1.7527 0.4989 179.7373 -0.5461 -179.9236 178.8815 -0.496 179.0333 0.8664 -0.1895 -178.3564 -179.1302 -0.8444 0.2527 178.5385 177.785 -1.9434 0.1191 -179.6093 -177.3962 2.1107 0.3157 179.8226 -0.2512 -179.9347 179.4777 -0.2058 -0.6136 179.7087 179.8823 0.2046 -179.9377 -0.0505 -0.2544 179.6328 -179.6288 0.4842 0.0486 -179.8384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2771.8056322807 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= 1.63D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 8.57D-07 NBFU= 708 Berny optimization. local minimum Step number 37 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00068 0.00469 0.00558 0.00811 0.01030 0.01509 0.01700 0.01866 0.02110 0.02220 0.02260 0.02264 0.02272 0.02273 0.02276 0.02280 0.02282 0.02284 0.02288 0.02291 0.02320 0.02396 0.02573 0.02603 0.02732 0.03318 0.03608 0.03910 0.03949 0.04218 0.05050 0.05422 0.05438 0.05675 0.05780 0.05808 0.05985 0.06493 0.07075 0.08033 0.09350 0.09647 0.10526 0.11308 0.12450 0.13278 0.14365 0.15092 0.15406 0.15633 0.15892 0.15990 0.16000 0.16004 0.16013 0.16025 0.16036 0.16049 0.16196 0.16503 0.20109 0.20361 0.21044 0.22192 0.22681 0.23094 0.23232 0.23711 0.24330 0.24727 0.24882 0.24916 0.25157 0.26279 0.26771 0.28096 0.29956 0.30710 0.31062 0.32288 0.32446 0.33975 0.34234 0.34412 0.34711 0.34735 0.34771 0.34848 0.34897 0.35084 0.35503 0.35721 0.35826 0.35872 0.35881 0.35897 0.36064 0.36169 0.36298 0.36690 0.38731 0.40287 0.40873 0.41588 0.42114 0.43378 0.43445 0.43785 0.44670 0.45825 0.45944 0.47554 0.47834 0.48251 0.48522 0.48746 0.49400 0.50326 0.52063 0.53992 0.54161 0.57191 0.59592 0.63864 0.67857 -1.00897353e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33440 3.32845 2.66202 2.71810 2.69530 2.70851 2.60800 2.61846 2.56831 2.74048 2.55628 2.49750 2.49538 2.57883 2.92778 2.90421 2.89910 2.85999 2.07489 2.05633 2.05733 2.06892 2.06448 2.64855 2.64182 2.06277 2.06625 2.06441 2.62618 2.62686 2.04400 2.62905 2.04415 2.62217 2.04554 2.03919 2.03933 2.63355 2.63570 2.62782 2.04638 2.63376 2.04594 2.63221 2.04537 2.62688 2.04538 1.85486 1.89534 2.05754 2.12325 1.90979 2.23410 1.79003 1.79157 1.84649 1.89943 1.94153 1.87061 1.96205 1.93956 1.77480 1.90926 1.90026 2.02186 1.91814 1.93090 1.97799 1.88670 1.91093 1.88299 1.88768 1.91707 1.82335 1.89882 1.91071 1.94731 1.96878 1.91185 2.16012 2.06843 2.04633 1.92911 1.92282 1.92441 1.89082 1.89592 1.90003 2.12923 2.02895 2.12352 2.13122 2.05915 2.09161 2.08145 2.10709 2.09393 2.07656 2.12009 2.08575 2.09338 2.08304 2.10672 1.92671 2.14285 2.21361 2.00655 2.12515 2.15147 2.02797 2.14778 2.10681 2.09112 2.07983 2.11224 2.08352 2.12224 2.07741 2.08454 2.10214 2.09650 2.09023 2.08926 2.10368 2.08486 2.08820 2.11013 -0.60210 -2.60718 1.53340 0.62717 2.77407 -1.39712 0.31236 2.33712 -1.80998 0.07630 -2.00538 2.18905 -1.20756 1.94448 2.80590 -0.37343 -2.97909 -0.01469 1.30730 -2.88970 -0.80172 -1.62173 0.46446 2.55244 0.01395 -3.12031 2.96395 -0.17031 0.01122 -3.12442 -0.00654 3.12736 -0.00326 3.13229 -1.52958 2.66529 0.59251 2.76425 0.67594 -1.39684 0.61421 -1.47410 2.73631 -2.96434 0.31947 -0.89713 2.38669 1.19950 -1.79987 -0.42240 1.62619 -2.49616 -2.49040 -0.44180 1.71903 1.58875 -2.64584 -0.48500 1.08861 -3.10545 -1.00788 3.08094 -1.11312 0.98445 -1.00468 1.08445 -3.10116 0.08852 -2.99237 3.08955 0.00866 2.99953 -0.08911 -0.00913 -3.09777 -3.07096 0.02987 0.01324 3.11407 -0.01235 -3.11109 3.07533 -0.02341 3.11669 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-0.00014 -0.00013 -0.00013 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00005 -0.00004 -0.00002 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 3.33441 3.32846 2.66203 2.71811 2.69532 2.70851 2.60800 2.61846 2.56831 2.74048 2.55629 2.49750 2.49538 2.57883 2.92777 2.90421 2.89908 2.85999 2.07489 2.05633 2.05733 2.06892 2.06448 2.64854 2.64184 2.06277 2.06625 2.06441 2.62619 2.62685 2.04400 2.62904 2.04415 2.62218 2.04555 2.03919 2.03933 2.63355 2.63570 2.62783 2.04638 2.63376 2.04594 2.63221 2.04537 2.62687 2.04538 1.85487 1.89535 2.05753 2.12325 1.90978 2.23410 1.79003 1.79156 1.84649 1.89943 1.94153 1.87062 1.96204 1.93956 1.77479 1.90926 1.90026 2.02187 1.91814 1.93091 1.97798 1.88669 1.91094 1.88298 1.88770 1.91707 1.82334 1.89883 1.91070 1.94730 1.96879 1.91186 2.16013 2.06842 2.04632 1.92911 1.92283 1.92441 1.89082 1.89592 1.90003 2.12923 2.02894 2.12353 2.13122 2.05914 2.09162 2.08145 2.10709 2.09393 2.07657 2.12009 2.08574 2.09336 2.08306 2.10671 1.92672 2.14284 2.21360 2.00657 2.12515 2.15145 2.02796 2.14780 2.10681 2.09112 2.07984 2.11223 2.08353 2.12225 2.07739 2.08454 2.10213 2.09651 2.09023 2.08925 2.10369 2.08486 2.08820 2.11012 -0.60203 -2.60712 1.53346 0.62722 2.77412 -1.39707 0.31220 2.33697 -1.81014 0.07648 -2.00518 2.18923 -1.20812 1.94390 2.80629 -0.37299 -2.97911 -0.01468 1.30728 -2.88974 -0.80176 -1.62178 0.46438 2.55236 0.01395 -3.12031 2.96399 -0.17027 0.01121 -3.12443 -0.00655 3.12734 -0.00324 3.13229 -1.52950 2.66539 0.59262 2.76431 0.67602 -1.39675 0.61429 -1.47400 2.73641 -2.96431 0.31947 -0.89710 2.38669 1.19953 -1.79987 -0.42254 1.62606 -2.49628 -2.49053 -0.44193 1.71892 1.58861 -2.64597 -0.48513 1.08861 -3.10545 -1.00788 3.08092 -1.11314 0.98443 -1.00468 1.08444 -3.10117 0.08847 -2.99242 3.08953 0.00865 2.99956 -0.08909 -0.00913 -3.09778 -3.07095 0.02989 0.01324 3.11408 -0.01234 -3.11111 3.07535 -0.02341 3.11668 -0.03548 0.01553 -3.13663 -3.11714 0.03496 -0.01752 3.13458 3.10891 -0.03293 0.00406 -3.13778 -3.11029 0.02544 -0.00803 3.12769 0.00274 3.13931 -3.13860 -0.00203 0.00519 3.14050 -3.13069 0.00462 3.13588 -0.00558 -0.00071 3.14102 -3.13987 0.00159 0.00806 -3.13367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002023 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.386684e-09 Optimization completed on the basis of negligible forces. -- 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 1.7645 1.7613 1.4087 1.4384 1.4263 1.4333 1.3801 1.3856 1.3591 1.4502 1.3527 1.3216 1.3205 1.3647 1.5493 1.5368 1.5341 1.5134 1.098 1.0882 1.0887 1.0948 1.0925 1.4016 1.398 1.0916 1.0934 1.0924 1.3897 1.3901 1.0816 1.3912 1.0817 1.3876 1.0825 1.0791 1.0792 1.3936 1.3948 1.3906 1.0829 1.3937 1.0827 1.3929 1.0824 1.3901 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 106.2757 108.5948 117.8883 121.6531 109.4226 128.0045 102.5614 102.6496 105.7961 108.8291 111.2416 107.1783 112.4172 111.1289 101.6888 109.3927 108.8766 115.8442 109.9016 110.6327 113.3306 108.0998 109.488 107.8872 108.1563 109.8403 104.4704 108.7943 109.4758 111.5729 112.8026 109.5411 123.7657 118.5121 117.2459 110.5298 110.1697 110.2603 108.3362 108.6282 108.8638 121.9958 116.2502 121.669 122.11 117.9805 119.8402 119.2582 120.7272 119.9734 118.9783 121.472 119.5046 119.9421 119.3492 120.7059 110.3922 122.7761 126.8302 114.967 121.7621 123.27 116.1943 123.0586 120.7115 119.8121 119.1655 121.0224 119.377 121.5954 119.0268 119.4351 120.4437 120.1206 119.7612 119.7057 120.5321 119.4539 119.6448 120.9013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.4981 -149.3804 87.8572 35.9345 158.9427 -80.049 17.897 133.9069 -103.704 4.3714 -114.8996 125.423 -69.1879 111.4105 160.7664 -21.3959 -170.6892 -0.8414 74.9027 -165.5675 -45.9352 -92.9183 26.6115 146.2438 0.7993 -178.7807 169.822 -9.758 0.6431 -179.0163 -0.3745 179.1843 -0.1867 179.467 -87.6385 152.7101 33.9486 158.3797 38.7282 -80.0333 35.1917 -84.4597 156.7787 -169.8443 18.3045 -51.4015 136.7473 68.7265 -103.1247 -24.2019 93.1738 -143.0193 -142.6892 -25.3134 98.4934 91.0289 -151.5954 -27.7885 62.3729 -177.9291 -57.7471 176.5247 -63.7773 56.4047 -57.5637 62.1344 -177.6836 5.0718 -171.4504 177.0183 0.4962 171.8603 -5.1058 -0.5233 -177.4894 -175.953 1.7117 0.7585 178.4232 -0.7076 -178.2525 176.2035 -1.3413 178.5731 -2.0335 0.8905 -179.7162 -178.599 2.0041 -1.0049 179.5981 178.1256 -1.8888 0.2334 -179.7809 -178.2043 1.4584 -0.4611 179.2017 0.157 179.8689 -179.8284 -0.1165 0.2973 179.9366 -179.3742 0.2651 179.672 -0.3202 -0.0408 179.967 -179.9008 0.0914 0.463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0536311287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 7.885342 0.000000 4.512746 11.202303 0.000000 2.975449 10.334415 2.221427 0.000000 5.066105 5.852827 6.269533 6.400021 0.000000 4.084892 10.741866 3.053488 3.636977 6.021183 0.000000 5.310014 11.606416 3.163139 4.443810 6.467379 1.335253 0.000000 5.220720 10.416518 4.873787 5.607018 5.674418 2.173326 2.243869 0.000000 3.155842 10.226374 1.396330 1.393347 5.689056 2.470858 3.161278 4.369705 0.000000 4.972787 11.441237 1.421752 2.313617 6.779377 4.421596 4.579174 6.253457 2.291871 0.000000 3.431419 10.806756 2.395238 2.363802 6.400203 1.434926 2.421487 3.566619 1.535308 3.547766 0.000000 3.968216 10.620835 2.317929 1.407754 6.611431 4.683949 5.240403 6.582064 2.231141 1.537713 3.544190 0.000000 2.734406 8.871916 2.399603 2.426927 4.163964 2.834540 3.543520 4.074229 1.527323 3.141755 2.531450 2.975819 0.000000 6.192505 12.928140 2.397570 3.277778 8.267454 5.230767 5.206115 7.166205 3.426173 1.513912 4.304258 2.561022 4.547054 0.000000 1.734353 7.674726 3.704580 2.998021 3.659997 3.548631 4.515335 4.455576 2.573537 4.280474 3.256409 3.683144 1.390748 5.695438 0.000000 3.995917 8.973847 2.729203 3.591303 3.604404 3.323609 3.565957 4.052288 2.524830 3.470850 3.468746 3.779340 1.393709 4.862975 2.370093 0.000000 2.653689 6.470952 4.819070 4.335551 2.415118 4.503586 5.342864 4.837221 3.853134 5.351863 4.508913 4.830963 2.433388 6.830939 1.387615 2.759011 0.000000 4.488993 7.992632 4.099714 4.764579 2.336951 4.321118 4.552493 4.461219 3.814004 4.713860 4.660735 4.899672 2.429918 6.137626 2.757665 1.380073 2.402192 0.000000 3.955725 6.662604 4.972428 5.063693 1.356494 4.832105 5.359594 4.844469 4.335439 5.525065 5.090179 5.339646 2.809116 7.014463 2.394117 2.391321 1.386968 1.388328 0.000000 4.032282 9.988412 4.190655 4.507988 5.516866 1.341793 2.188265 1.306962 3.406483 5.515321 2.498274 5.612578 3.237251 6.472510 3.511554 3.637054 4.151503 4.256438 4.491731 0.000000 5.821232 11.381431 4.294995 5.501861 6.234604 2.064680 1.310492 1.350018 4.175787 5.701555 3.447052 6.321493 4.158536 6.434245 4.920460 3.952794 5.462484 4.594125 5.320556 2.072238 0.000000 5.259328 4.486064 7.276494 7.052437 1.367549 6.949141 7.558130 6.611735 6.536202 7.698620 7.220268 7.297854 5.026086 9.209774 4.196363 4.738757 2.815564 3.590033 2.356644 6.343324 7.330397 0.000000 5.367266 3.983290 7.579866 7.107805 2.395092 7.673578 8.359742 7.653796 6.838886 7.760977 7.705310 7.184181 5.395476 9.265617 4.494502 5.254925 3.233060 4.244370 3.054938 7.218792 8.307827 1.387863 0.000000 5.896621 3.984861 8.267804 8.007393 2.368254 7.480408 8.114314 6.812397 7.437328 8.828070 7.899183 8.415777 5.956040 10.329239 5.035144 5.725282 3.672078 4.590503 3.370059 6.656356 7.706147 1.384666 2.406874 0.000000 6.087131 2.696431 8.799966 8.106996 3.653029 8.785431 9.561577 8.727663 7.965866 8.940776 8.770130 8.220929 6.573134 10.433143 5.526578 6.568232 4.304950 5.600144 4.350527 8.250874 9.487413 2.398059 1.384331 2.777685 0.000000 6.566736 2.696579 9.404670 8.913211 3.637052 8.623529 9.353197 8.005198 8.491637 9.886760 8.947894 9.322705 7.046480 11.393853 5.981273 6.954700 4.649816 5.870040 4.581156 7.769827 8.970065 2.397609 2.778050 1.386401 2.408663 0.000000 6.643940 1.726503 9.634299 8.949298 4.126408 9.209158 10.004615 8.877362 8.718958 9.928898 9.335467 9.227029 7.306498 11.432794 6.185002 7.308967 4.904114 6.284519 4.968118 8.491109 9.777660 2.759562 2.395691 2.395657 1.386931 1.385195 0.000000 5.456362 11.225547 2.065074 3.150462 6.425248 5.010069 5.042352 6.603141 2.973884 1.095650 4.345434 2.179628 3.360056 2.148599 4.494656 3.306286 5.341850 4.369041 5.281217 5.996083 6.030905 7.389887 7.408261 8.596268 8.632522 9.675945 9.684065 0.000000 2.802112 10.410923 3.302951 2.509299 6.530704 2.052907 3.277173 3.889861 2.152467 4.264327 1.088825 3.881669 2.898214 5.048963 3.154959 4.061082 4.414432 5.104919 5.251873 2.638757 4.099956 7.170957 7.606017 7.755035 8.545135 8.685656 9.039499 5.089955 0.000000 4.339362 11.871172 2.526029 2.704517 7.424827 2.068565 2.634995 4.199151 2.156664 3.576696 1.089404 3.753085 3.453788 3.938725 4.284932 4.285204 5.567372 5.561210 6.107176 3.280681 3.825748 8.280819 8.737317 8.981569 9.811081 10.036197 10.408093 4.504174 1.767478 0.000000 4.583287 11.287353 3.176959 2.037830 7.607614 5.515458 6.087219 7.511830 3.146052 2.209484 4.248387 1.090613 4.020820 2.634664 4.601695 4.869947 5.760837 5.974155 6.355694 6.489496 7.233490 8.212502 7.989246 9.333104 8.940065 10.165413 9.979141 2.875887 4.471470 4.264982 0.000000 3.817076 9.766585 2.952167 2.074012 5.950034 5.167209 5.766386 6.854219 2.728520 2.191939 4.172407 1.095843 2.894460 3.405508 3.367247 3.581746 4.298477 4.465699 4.766872 5.913824 6.711853 6.547585 6.298416 7.735284 7.312707 8.587231 8.392007 2.339187 4.427349 4.591293 1.774742 0.000000 6.906896 13.524720 2.642319 4.085270 8.551507 5.318443 5.016788 7.107051 3.909311 2.159220 4.630841 3.498850 4.970243 1.089443 6.242244 5.046586 7.316696 6.306318 7.338371 6.590473 6.204255 9.602623 9.768747 10.699194 11.000828 11.839989 11.969094 2.520665 5.517538 4.188105 3.706834 4.274968 0.000000 6.793061 13.261579 3.344363 3.907973 8.798218 6.262915 6.272380 8.189037 4.282284 2.152770 5.282744 2.891408 5.279732 1.090632 6.338182 5.570573 7.416324 6.756454 7.592418 7.472032 7.481161 9.683700 9.600498 10.872464 10.728508 11.885735 11.812213 2.460194 5.946246 4.953130 2.669441 3.565634 1.761435 0.000000 6.085709 13.258508 2.701710 3.125837 8.778340 5.098757 5.190046 7.165996 3.456840 2.160461 4.024832 2.761103 4.807548 1.090627 5.864095 5.358341 7.117092 6.693786 7.470525 6.377210 6.481322 9.666639 9.744331 10.716850 10.860690 11.747351 11.804719 3.061949 4.659047 3.459791 2.619135 3.785948 1.766011 1.767022 0.000000 4.864006 9.990808 2.341433 3.853499 4.460509 3.390652 3.249429 4.201042 2.693435 3.136063 3.594718 3.880179 2.134958 4.353523 3.351867 1.080719 3.839483 2.125100 3.366018 3.959397 3.746469 5.679643 6.206276 6.662493 7.548019 7.931386 8.310073 2.886746 4.411498 4.191282 4.937087 3.866222 4.331770 5.100804 4.942886 0.000000 2.747925 5.575709 5.783181 5.010760 2.703567 5.275768 6.220664 5.485034 4.709513 6.263158 5.244504 5.563557 3.400785 7.727741 2.136794 3.839889 1.081250 3.391244 2.157155 4.768811 6.274353 2.556030 2.839726 3.194501 3.639408 3.929562 4.108498 6.291805 4.955024 6.310698 6.398560 4.981771 8.280940 8.274501 7.951026 4.920258 0.000000 5.569801 8.369288 4.708629 5.679234 2.550964 5.011844 4.990787 4.892496 4.668871 5.286710 5.493590 5.684797 3.407434 6.627675 3.839071 2.144148 3.381284 1.081500 2.142599 4.942383 4.889787 3.899593 4.622868 4.851077 5.992351 6.171816 6.646511 4.782334 6.039048 6.320375 6.754078 5.249014 6.653775 7.213629 7.285620 2.454943 4.286761 0.000000 3.392858 9.288398 4.724114 4.544463 5.368439 2.131281 3.215014 2.136316 3.676669 5.927992 2.827033 5.745322 3.363362 6.968405 3.204464 4.005646 3.776948 4.483062 4.386718 1.079723 3.131623 5.985166 6.809298 6.199663 7.715530 7.190165 7.880328 6.437045 2.545528 3.715333 6.576011 5.955094 7.230833 7.913144 6.820791 4.557260 4.182724 5.291295 0.000000 6.858895 12.055533 4.974598 6.422550 6.749290 3.104097 2.090257 2.140806 5.070467 6.340814 4.434030 7.128465 5.028969 6.975963 5.853523 4.596651 6.288565 5.119185 5.960784 3.113106 1.078737 7.912339 8.951915 8.254453 10.162095 9.557443 10.427509 6.569961 5.148598 4.696537 8.044949 7.513939 6.593277 8.009976 7.092359 4.226006 7.122817 5.201069 4.143640 0.000000 5.242768 4.837937 7.042734 6.595752 2.642686 7.555360 8.200285 7.787604 6.413491 7.059686 7.453672 6.488447 5.032369 8.541240 4.284536 4.870300 3.210932 3.972807 2.995896 7.288408 8.292471 2.146958 1.082294 3.387249 2.141579 3.860315 3.378062 6.632700 7.433772 8.431853 7.258830 5.534170 9.066982 8.790388 9.079111 5.761960 3.066852 4.360228 6.966179 8.941957 0.000000 6.165692 4.843210 8.298924 8.220316 2.593662 7.195952 7.742904 6.239198 7.498120 9.010877 7.799413 8.726402 6.046215 10.481962 5.239221 5.729360 3.955934 4.600095 3.539623 6.258115 7.179289 2.139511 3.384658 1.081833 3.859488 2.146768 3.379722 8.814044 7.696131 8.869696 9.693317 8.147474 10.767030 11.109900 10.847419 6.599365 3.629237 4.774893 5.861138 7.650398 4.276847 0.000000 6.492865 2.840897 9.231346 8.401631 4.532596 9.469757 10.276933 9.590266 8.417787 9.217639 9.316784 8.400300 7.101986 10.674801 6.064388 7.169036 4.969874 6.290864 5.106185 9.030402 10.303277 3.379763 2.141989 3.858633 1.080955 3.387176 2.144843 8.888654 9.070000 10.323304 9.021036 7.432120 11.306192 10.869941 11.109789 8.130027 4.315543 6.703119 8.482555 11.007687 2.468580 4.940440 0.000000 7.273096 2.842440 10.233786 9.742485 4.508970 9.199050 9.928142 8.393970 9.283677 10.796385 9.609721 10.240048 7.864898 12.294407 6.785305 7.787970 5.492073 6.712436 5.451308 8.234973 9.442105 3.378652 3.858937 2.143735 3.387620 1.080894 2.143575 10.625871 9.301240 10.698153 11.086868 9.549817 12.721241 12.829488 12.608741 8.752780 4.743813 6.985540 7.615750 9.997441 4.941197 2.476023 4.278751 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3193641 0.0811853 0.0747213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.682302 0.000000 4.577960 10.846314 0.000000 3.030340 10.915256 2.261098 0.000000 5.078184 5.912513 6.343297 6.502812 0.000000 3.947118 8.595197 3.170517 3.671562 5.764637 0.000000 5.167091 8.791267 3.306048 4.527923 6.026406 1.359092 0.000000 4.886876 6.646436 5.012795 5.587361 5.072571 2.195089 2.265285 0.000000 3.200489 9.997044 1.408683 1.426293 5.710782 2.506609 3.196359 4.375814 0.000000 4.990050 11.785427 1.438358 2.346651 6.793900 4.522992 4.730483 6.323918 2.277933 0.000000 3.446326 9.714301 2.406978 2.395826 6.322353 1.450200 2.453330 3.597664 1.549315 3.589712 0.000000 4.295002 12.046228 2.305767 1.433280 7.207539 4.752589 5.339004 6.697833 2.322141 1.534137 3.507876 0.000000 2.774611 8.801575 2.432074 2.463335 4.185594 2.806752 3.442297 3.961217 1.536843 3.069297 2.545357 3.297909 0.000000 6.464764 13.053876 2.409355 3.647063 8.070654 5.534916 5.483866 7.365488 3.595119 1.513441 4.642268 2.582319 4.493799 0.000000 1.764488 8.051777 3.752395 3.058973 3.662343 3.392309 4.295169 4.109328 2.592408 4.251641 3.238177 4.107107 1.401553 5.740193 0.000000 4.044548 8.564326 2.745734 3.627515 3.653012 3.322346 3.431478 4.002538 2.523371 3.364517 3.469288 4.112334 1.397991 4.566695 2.390137 0.000000 2.685861 6.998638 4.864912 4.416085 2.399345 4.262471 4.985908 4.301469 3.864217 5.331293 4.450668 5.348960 2.437385 6.785193 1.389714 2.771854 0.000000 4.540775 7.589408 4.132897 4.833920 2.388994 4.208763 4.258584 4.200566 3.820710 4.649778 4.625586 5.355371 2.439797 5.817488 2.779394 1.390075 2.415048 0.000000 3.991560 6.725268 5.005893 5.142704 1.380094 4.591263 4.947719 4.320308 4.332937 5.490109 5.010414 5.872335 2.805627 6.812875 2.399318 2.393054 1.391232 1.387594 0.000000 3.752207 7.348110 4.309770 4.476238 5.179929 1.352725 2.213529 1.320499 3.421291 5.570857 2.519663 5.700642 3.196899 6.716348 3.264749 3.680032 3.796739 4.165085 4.191837 0.000000 5.567603 7.667819 4.446049 5.541253 5.602355 2.091675 1.321619 1.364657 4.192898 5.822406 3.482416 6.443891 4.019479 6.646639 4.599525 3.808392 4.951935 4.221187 4.755634 2.096486 0.000000 5.523538 4.529296 7.167931 7.296416 1.385630 5.973704 6.235343 4.810324 6.433908 7.806669 6.750814 8.169387 4.977181 9.098902 4.326506 4.554364 3.052331 3.373318 2.369300 5.118893 5.555524 0.000000 6.590555 4.023843 8.518745 8.557079 2.359432 7.336369 7.604260 6.066171 7.770690 9.085020 8.105970 9.411099 6.291784 10.380994 5.539778 5.873494 4.191204 4.629463 3.596556 6.415793 6.860440 1.393617 0.000000 5.378740 4.028923 6.926596 7.139493 2.444127 5.176158 5.405481 3.673218 6.153532 7.791468 6.158437 8.149797 4.862125 9.060628 4.295033 4.541107 3.287044 3.608134 2.827434 4.163065 4.555596 1.394750 2.423406 0.000000 7.403438 2.730436 9.512763 9.542139 3.643070 7.945582 8.197054 6.390070 8.714608 10.200513 8.847507 10.498683 7.303766 11.499605 6.513930 6.943896 5.227108 5.760648 4.760859 6.876007 7.294653 2.408904 1.390584 2.797291 0.000000 6.347430 2.730701 8.120463 8.295648 3.698164 6.010146 6.214492 4.187910 7.310939 9.069899 7.107544 9.386253 6.116736 10.326258 5.494365 5.862417 4.533603 4.979200 4.210523 4.842972 5.189239 2.407274 2.790253 1.393725 2.421011 0.000000 7.285660 1.761340 9.326885 9.415386 4.151481 7.358273 7.580117 5.577531 8.502928 10.183448 8.397504 10.476961 7.218184 11.464951 6.483429 6.928729 5.356471 5.894172 4.994891 6.189498 6.560367 2.767964 2.403685 2.407943 1.392907 1.390083 0.000000 4.998121 11.413088 2.072763 2.859776 6.106107 4.904495 5.077961 6.439430 2.685405 1.097985 4.165560 2.169319 2.896630 2.160366 4.007556 2.918612 4.877522 4.024185 4.882565 5.783056 6.003534 7.230677 8.446453 7.388402 9.636254 8.726094 9.749641 0.000000 2.854579 9.668140 3.281959 2.457558 6.550998 2.065840 3.314117 3.931874 2.149443 4.246301 1.088162 3.782711 2.963483 5.384874 3.209257 4.127460 4.450749 5.161127 5.275339 2.665539 4.145587 6.897068 8.191426 6.297924 8.876435 7.166749 8.411667 4.799432 0.000000 4.418929 10.630460 2.459703 2.788243 7.307456 2.083689 2.669086 4.254068 2.153331 3.631081 1.088694 3.604255 3.437562 4.368018 4.278288 4.210713 5.507242 5.456344 5.989525 3.318351 3.878314 7.752535 9.122232 7.121520 9.851402 8.036139 9.357071 4.423382 1.781434 0.000000 5.005095 12.916479 2.853725 2.064954 8.254159 5.213117 5.778917 7.297252 3.017075 2.188003 3.859089 1.094826 4.234360 2.669472 5.037974 5.068306 6.336891 6.363307 6.903551 6.261820 6.978649 9.169347 10.430744 9.066327 11.480662 10.258486 11.392352 3.047920 4.075570 3.671481 0.000000 4.383969 12.297117 3.212829 2.071696 7.217963 5.580848 6.227431 7.394808 3.094402 2.201405 4.384106 1.092478 3.694028 3.181956 4.267261 4.487618 5.389208 5.569460 5.955366 6.387521 7.246546 8.268655 9.422943 8.416441 10.574521 9.689620 10.683604 2.382308 4.526695 4.615715 1.786696 0.000000 7.032733 12.937563 2.689721 4.408245 7.987342 5.668875 5.363666 7.304730 4.036144 2.154238 5.023935 3.514008 4.742977 1.091570 6.077928 4.497779 6.989552 5.656276 6.803899 6.840756 6.444983 9.007056 10.283309 8.964119 11.392828 10.221325 11.355274 2.487334 5.901140 4.756497 3.716220 4.100887 0.000000 6.981554 13.820307 3.359319 4.177275 8.600712 6.516062 6.536155 8.341623 4.389718 2.151095 5.548812 2.873505 5.184882 1.093410 6.327503 5.275985 7.335353 6.442489 7.383259 7.651714 7.677141 9.716819 10.944932 9.801021 12.125271 11.106460 12.188383 2.511920 6.191171 5.318365 2.886453 3.135701 1.771446 0.000000 6.722623 13.485516 2.649670 3.767399 8.786709 5.504873 5.464189 7.475116 3.788034 2.151507 4.524500 2.819029 4.961480 1.092439 6.193897 5.193862 7.348944 6.521163 7.481999 6.775593 6.718024 9.724300 11.046732 9.553784 12.100169 10.757380 11.959249 3.066408 5.236060 4.012481 2.510287 3.603650 1.773911 1.778024 0.000000 4.902408 9.307970 2.320046 3.853800 4.528323 3.485012 3.246293 4.342289 2.670417 2.984864 3.600898 4.075616 2.131479 3.913407 3.366154 1.081637 3.852765 2.144420 3.374810 4.129548 3.796265 5.412878 6.725361 5.331748 7.771729 6.605800 7.710367 2.624289 4.461060 4.092418 4.927894 4.584530 3.652277 4.699296 4.544063 0.000000 2.800203 6.586878 5.844436 5.120079 2.633298 5.002902 5.832433 4.845412 4.739452 6.273421 5.193665 6.120557 3.417319 7.755044 2.153512 3.853406 1.081715 3.392339 2.146937 4.336584 5.695668 2.990569 3.877995 3.318491 4.816250 4.375949 5.013505 5.832813 5.002969 6.275085 7.077741 6.069856 8.017239 8.262223 8.295479 4.934052 0.000000 5.621929 7.652402 4.747614 5.754551 2.610261 4.924049 4.704068 4.685355 4.680937 5.231236 5.461326 6.135859 3.423564 6.213849 3.861589 2.162213 3.390399 1.082456 2.139296 4.899762 4.535461 3.542667 4.671481 3.858815 5.788135 5.157454 5.981284 4.540439 6.096259 6.200001 7.125210 6.356713 5.871831 6.823161 6.968562 2.493550 4.277549 0.000000 3.087851 7.163045 4.820638 4.468900 5.186875 2.138869 3.240054 2.148606 3.689175 5.943362 2.844875 5.817256 3.385158 7.205493 3.027725 4.132525 3.536175 4.529496 4.244305 1.079092 3.155087 5.061962 6.273852 4.165509 6.696121 4.777206 6.037567 6.131582 2.569912 3.749038 6.385955 6.390955 7.457815 8.066088 7.272926 4.766770 3.844926 5.383329 0.000000 6.587593 7.720044 5.131117 6.472222 5.981776 3.132265 2.100670 2.154690 5.083557 6.477097 4.470488 7.262320 4.861502 7.156910 5.500175 4.396718 5.712369 4.649055 5.296143 3.137362 1.079168 5.870555 7.105853 4.863676 7.468180 5.382645 6.702290 6.606603 5.195861 4.753289 7.793319 8.071023 6.802988 8.194922 7.248873 4.234156 6.465378 4.720458 4.167215 0.000000 6.972614 4.888634 8.886098 8.875061 2.550676 8.038893 8.318800 6.949682 8.181643 9.296671 8.688126 9.619238 6.659678 10.579646 5.903491 6.203326 4.519836 4.910680 3.886746 7.212990 7.672161 2.141437 1.082898 3.396485 2.158368 3.872977 3.393835 8.560796 8.780796 9.710249 10.673455 9.518077 10.486734 11.050034 11.321645 7.053210 4.183446 4.895368 7.056192 7.926948 0.000000 4.824934 4.870541 5.987972 6.312650 2.728460 4.117643 4.326091 2.658983 5.240531 6.951652 5.156686 7.341251 4.058939 8.190596 3.675109 3.775039 2.956720 3.084135 2.573717 3.153851 3.513318 2.167895 3.412390 1.082665 3.879788 2.139851 3.382941 6.647095 5.368085 6.087583 8.211778 7.710100 8.098839 8.987855 8.620814 4.511453 3.261050 3.459396 3.307712 3.916834 4.299035 0.000000 8.310157 2.865142 10.544986 10.526969 4.509892 9.021837 9.278081 7.455860 9.742786 11.184829 9.904984 11.465145 8.311725 12.487305 7.480149 7.946439 6.160720 6.725913 5.708506 7.940756 8.363963 3.393555 2.151860 3.879629 1.082365 3.399237 2.150543 10.580810 9.906699 10.917575 12.461048 11.487920 12.377979 13.078570 13.115939 8.776349 5.669817 6.704983 7.724049 8.507683 2.497112 4.962074 0.000000 6.579982 2.874168 8.219799 8.445340 4.583969 5.783980 5.946111 3.776123 7.413785 9.292625 6.987955 9.598515 6.385381 10.506233 5.848416 6.205324 5.091100 5.502810 4.876682 4.559280 4.826900 3.388330 3.872612 2.146874 3.402450 1.082367 2.152339 9.066465 7.033790 7.845709 10.395581 10.004051 10.400056 11.354567 10.838157 6.870201 4.995727 5.712027 4.540610 4.979703 4.955320 2.455429 4.293353 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3539029 0.0868294 0.0820753 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= 723 721 721 721 723 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 2741.8927523764 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 -0.0528334228 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.8572400317 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 -0.0532414315 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.1804540678 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 -0.0534447069 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.9643793413 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 -0.0531146845 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.6862240408 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 -0.0532951262 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.8373577125 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 -0.0533497080 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2752.0136726422 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 -0.0534008009 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2753.1389010869 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 -0.0534467265 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2753.3194980148 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 -0.0534472145 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2755.8884198246 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 -0.0535479189 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2756.1973994918 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 -0.0535473730 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2757.7838060880 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 -0.0535699326 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2760.4212451752 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 -0.0536308441 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2759.9919901770 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 -0.0535538998 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2764.3830944559 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 -0.0537396875 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2795.5968225161 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 -0.0556398027 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2776.7776301350 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 -0.0542889106 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2796.8558641587 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 -0.0555971617 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2841.1983324110 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 -0.0591593454 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2798.6308203627 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 -0.0557750216 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.3022209699 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 -0.0558700180 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.0653890530 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 -0.0560296044 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.9197090745 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 -0.0561820742 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2803.7768468966 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 -0.0562957121 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.3195746209 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 -0.0563993487 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.9100801663 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 -0.0564291593 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.8301607579 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 -0.0564244758 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.8719965163 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 -0.0564283584 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.8443255421 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 -0.0564260080 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.8252326834 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 -0.0564241777 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.8295066664 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 -0.0564238990 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.8491509059 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 -0.0564242919 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.8624688794 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 -0.0564243281 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.8498755601 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 -0.0564230102 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.8180476949 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 -0.0564212779 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.8056301578 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 -0.0564208166 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= 708 1.00D-06 EigRej= 9.05D-07 NBFU= 708 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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.32409202996 -2044.55990063931 -0.235808609350 -2044.88523006161 -0.325329422300 -2044.91043229160 -0.025202229985 -2044.93511725335 -0.024684961754 -2044.93601748444 -0.000900231089 -2044.93618491958 -0.000167435141 -2044.93619723399 -0.000012314413 -2044.93619836536 -0.000001131368 -2044.93619858797 -0.000000222613 -2044.93619860055 -0.000000012575 -2044.93619860248 -0.000000001928 -2044.93619860271 -0.000000000238 -2044.93619860245 0.000000000269 -2044.93619860271 -0.000000000264 -2044.93619860259 0.000000000120 -2044.93619860 16 2.039058736423e+03 -1.035200932413e+04 3.496262387950e+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. -7.32376684e-02 -1.45734207e+00 -3.68705340e-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 -0.000833544 0.000847116 0.014922623 -0.012180694 0.004452911 0.006739701 0.007500359 -0.009133805 -0.009554980 0.001284427 0.002045888 0.016049291 -0.000850662 -0.004232302 -0.011628310 0.000205267 0.006348251 0.010127123 0.016276358 0.002607549 -0.009492201 -0.010908303 -0.010453919 -0.004040403 -0.007368295 -0.008853799 -0.000096567 0.003844335 0.009653580 -0.003577065 0.004527604 0.001599217 0.007735211 0.001961549 0.012875805 -0.002334401 -0.000600284 0.000682929 -0.001239635 0.004397165 0.000558276 -0.000521265 -0.001033661 -0.000649259 -0.004670779 0.003326244 -0.000558914 -0.004649885 -0.004373340 0.000492548 0.003209875 0.000852820 -0.001087582 -0.004922832 0.006291266 0.000787899 0.001980035 -0.010645875 0.003260695 0.013424309 0.001649257 -0.011338258 -0.014145236 -0.005936249 0.001953473 0.004454537 0.002816709 0.004104284 -0.001761709 -0.000310116 -0.005044447 -0.001660585 0.000511799 0.005523781 0.000843525 -0.003243301 -0.004421148 0.000873544 0.005232168 -0.001991469 -0.002931396 -0.001135577 -0.000927007 -0.000596356 -0.000968006 0.001478985 -0.000360404 0.000371537 0.001679912 -0.001585939 0.000332352 -0.000848228 0.000556056 -0.001732570 -0.001002793 0.000054885 -0.000311273 -0.001649605 -0.001459179 0.000001083 0.002652272 -0.000259020 -0.000602073 -0.001326217 0.001771280 0.001809996 0.000236731 0.000887506 -0.000194308 0.000015785 -0.000938704 -0.001430284 0.000046720 -0.000588830 0.000309317 0.000373420 0.000005100 0.000226720 -0.000251337 -0.000507082 0.001346153 -0.000569958 -0.000418095 0.001329950 -0.000551690 -0.000559164 -0.000646432 0.000998637 0.000408275 -0.001099590 -0.000384929 0.000457146 0.016276358 0.005095819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94334057645 -2044.94334181246 -0.000001236014 -2044.94334181305 -0.000000000586 -2044.94334182293 -0.000000009876 -2044.94334182369 -0.000000000761 -2044.94334182399 -0.000000000298 -2044.94334182388 0.000000000109 -2044.94334182410 -0.000000000224 -2044.94334182429 -0.000000000186 -2044.94334182 9 2.038243974930e+03 -1.041957445657e+04 3.530637930476e+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) PT469421.700S Mon Jul 19 14:41:15 2021 -1.89357487e+00 -9.65545023e-01 -2.47120595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9433418 2.741E-9 2.215E-6 2.7539042,-3.6030142,0.8491099,0.1419792,-0.4523369,-3.4239713 C01[X(C19H17Cl2N3O3)] 1.8197299 1.1144956 -0.1595436 -0.000001273 -0.000000355 0.000000644 0.000000026 -0.000000321 -0.000000472 -0.000000987 0.000000878 -0.000001588 -0.000002952 0.000001065 -0.000001648 0.000000312 0.000003638 -0.000003582 0.000002746 0.000004803 -0.000007196 0.000003181 -0.000002196 0.000003745 -0.000003168 -0.000003297 0.000002686 -0.000000334 -0.000006640 0.000003917 0.000002983 0.000002407 -0.000001325 0.000002104 0.000001734 -0.000000829 0.000003546 0.000002098 -0.000000001 -0.000004735 0.000001499 0.000006287 0.000000189 -0.000000021 0.000000486 0.000005358 -0.000001251 -0.000003628 -0.000003713 0.000000168 -0.000004580 -0.000002065 -0.000000040 -0.000001971 0.000002308 -0.000001756 0.000000401 0.000002361 -0.000000050 0.000006018 -0.000000723 -0.000003217 -0.000001890 -0.000001032 0.000005779 0.000002056 -0.000001671 -0.000006438 -0.000000026 -0.000000662 -0.000001227 0.000001019 0.000001060 0.000002852 -0.000002480 0.000000292 0.000000626 -0.000000410 -0.000004077 -0.000001218 0.000000528 0.000003172 -0.000001234 0.000000129 -0.000000005 -0.000000169 0.000000470 -0.000000829 0.000000417 0.000000315 -0.000000236 0.000000085 0.000001973 -0.000000344 0.000000016 -0.000000381 -0.000001141 -0.000000118 0.000000121 -0.000000232 0.000000071 0.000000352 -0.000000092 0.000000262 0.000000030 -0.000000199 0.000000473 0.000000229 0.000000323 -0.000000101 0.000001034 0.000000325 0.000000611 -0.000000306 0.000000087 -0.000000606 -0.000000230 -0.000000016 0.000000915 -0.000000703 0.000000122 0.000000119 0.000000884 -0.000000232 -0.000000625 -0.000000435 -0.000000264 0.000000970 0.000000469 -0.000000028 -0.000000519 -0.000000235 0.000000516 -0.000000087 0.000000124 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-DEPAZ07 PAULAPLA Optimization difenoconazole_RS CONF106 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_RS CONF106 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_RS/gas/CONF106/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 1.7645 1.7613 1.4087 1.4384 1.4263 1.4333 1.3801 1.3856 1.3591 1.4502 1.3527 1.3216 1.3205 1.3647 1.5493 1.5368 1.5341 1.5134 1.098 1.0882 1.0887 1.0948 1.0925 1.4016 1.398 1.0916 1.0934 1.0924 1.3897 1.3901 1.0816 1.3912 1.0817 1.3876 1.0825 1.0791 1.0792 1.3936 1.3948 1.3906 1.0829 1.3937 1.0827 1.3929 1.0824 1.3901 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -34.4981 -149.3804 87.8572 35.9345 158.9427 -80.049 17.897 133.9069 -103.704 4.3714 -114.8996 125.423 -69.1879 111.4105 160.7664 -21.3959 -170.6892 -0.8414 74.9027 -165.5675 -45.9352 -92.9183 26.6115 146.2438 0.7993 -178.7807 169.822 -9.758 0.6431 -179.0163 -0.3745 179.1843 -0.1867 179.467 -87.6385 152.7101 33.9486 158.3797 38.7282 -80.0333 35.1917 -84.4597 156.7787 -169.8443 18.3045 -51.4015 136.7473 68.7265 -103.1247 -24.2019 93.1738 -143.0193 -142.6892 -25.3134 98.4934 91.0289 -151.5954 -27.7885 62.3729 -177.9291 -57.7471 176.5247 -63.7773 56.4047 -57.5637 62.1344 -177.6836 5.0718 -171.4504 177.0183 0.4962 171.8603 -5.1058 -0.5233 -177.4894 -175.953 1.7117 0.7585 178.4232 -0.7076 -178.2525 176.2035 -1.3413 178.5731 -2.0335 0.8905 -179.7162 -178.599 2.0041 -1.0049 179.5981 178.1256 -1.8888 0.2334 -179.7809 -178.2043 1.4584 -0.4611 179.2017 0.157 179.8689 -179.8284 -0.1165 0.2973 179.9366 -179.3742 0.2651 179.672 -0.3202 -0.0408 179.967 -179.9008 0.0914 0.463 -179.5449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00046 0.00249 0.00422 0.00601 0.00836 0.00925 0.01387 0.01589 0.01725 0.01763 0.01803 0.01832 0.01906 0.02062 0.02260 0.02393 0.02422 0.02441 0.02545 0.02634 0.02724 0.02802 0.02850 0.02957 0.03368 0.03609 0.03679 0.03934 0.04100 0.04323 0.04479 0.04528 0.04610 0.04855 0.05005 0.05838 0.06097 0.06174 0.07163 0.07263 0.08158 0.08654 0.09325 0.10153 0.10777 0.10896 0.10912 0.11260 0.11412 0.11576 0.11626 0.11672 0.11752 0.12220 0.12317 0.12508 0.12565 0.14294 0.14980 0.15591 0.15995 0.16111 0.17509 0.17707 0.18241 0.18470 0.19124 0.19519 0.19792 0.21109 0.21210 0.21436 0.21557 0.23246 0.23479 0.24087 0.24551 0.25097 0.25198 0.25879 0.26215 0.26858 0.28302 0.29522 0.31056 0.31274 0.31508 0.32547 0.32628 0.33226 0.33525 0.33657 0.33750 0.34388 0.34540 0.34595 0.35001 0.35850 0.35927 0.36113 0.36203 0.36225 0.36236 0.36484 0.36649 0.36962 0.37054 0.37377 0.38474 0.40200 0.41200 0.41283 0.43121 0.44701 0.45770 0.46076 0.46493 0.46750 0.47267 0.49627 0.50991 0.51378 0.52318 0.54847 0.60012 Angle between quadratic step and forces= 83.50 degrees. 1 2 0.00097344 0.00000081 0.00000021 0.00000001 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 3.33440 3.32845 2.66202 2.71810 2.69530 2.70851 2.60800 2.61846 2.56831 2.74048 2.55628 2.49750 2.49538 2.57883 2.92778 2.90421 2.89910 2.85999 2.07489 2.05633 2.05733 2.06892 2.06448 2.64855 2.64182 2.06277 2.06625 2.06441 2.62618 2.62686 2.04400 2.62905 2.04415 2.62217 2.04554 2.03919 2.03933 2.63355 2.63570 2.62782 2.04638 2.63376 2.04594 2.63221 2.04537 2.62688 2.04538 1.85486 1.89534 2.05754 2.12325 1.90979 2.23410 1.79003 1.79157 1.84649 1.89943 1.94153 1.87061 1.96205 1.93956 1.77480 1.90926 1.90026 2.02186 1.91814 1.93090 1.97799 1.88670 1.91093 1.88299 1.88768 1.91707 1.82335 1.89882 1.91071 1.94731 1.96878 1.91185 2.16012 2.06843 2.04633 1.92911 1.92282 1.92441 1.89082 1.89592 1.90003 2.12923 2.02895 2.12352 2.13122 2.05915 2.09161 2.08145 2.10709 2.09393 2.07656 2.12009 2.08575 2.09338 2.08304 2.10672 1.92671 2.14285 2.21361 2.00655 2.12515 2.15147 2.02797 2.14778 2.10681 2.09112 2.07983 2.11224 2.08352 2.12224 2.07741 2.08454 2.10214 2.09650 2.09023 2.08926 2.10368 2.08486 2.08820 2.11013 -0.60210 -2.60718 1.53340 0.62717 2.77407 -1.39712 0.31236 2.33712 -1.80998 0.07630 -2.00538 2.18905 -1.20756 1.94448 2.80590 -0.37343 -2.97909 -0.01469 1.30730 -2.88970 -0.80172 -1.62173 0.46446 2.55244 0.01395 -3.12031 2.96395 -0.17031 0.01122 -3.12442 -0.00654 3.12736 -0.00326 3.13229 -1.52958 2.66529 0.59251 2.76425 0.67594 -1.39684 0.61421 -1.47410 2.73631 -2.96434 0.31947 -0.89713 2.38669 1.19950 -1.79987 -0.42240 1.62619 -2.49616 -2.49040 -0.44180 1.71903 1.58875 -2.64584 -0.48500 1.08861 -3.10545 -1.00788 3.08094 -1.11312 0.98445 -1.00468 1.08445 -3.10116 0.08852 -2.99237 3.08955 0.00866 2.99953 -0.08911 -0.00913 -3.09777 -3.07096 0.02987 0.01324 3.11407 -0.01235 -3.11109 3.07533 -0.02341 3.11669 -0.03549 0.01554 -3.13664 -3.11714 0.03498 -0.01754 3.13458 3.10888 -0.03297 0.00407 -3.13777 -3.11025 0.02545 -0.00805 3.12766 0.00274 3.13930 -3.13860 -0.00203 0.00519 3.14049 -3.13067 0.00463 3.13587 -0.00559 -0.00071 3.14102 -3.13986 0.00160 0.00808 -3.13365 0.00000 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0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00005 -0.00006 -0.00002 -0.00005 -0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00005 -0.00005 -0.00003 0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00006 0.00005 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 0.00006 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00027 0.00020 0.00022 0.00015 0.00015 0.00018 -0.00061 -0.00057 -0.00059 0.00068 0.00071 0.00069 -0.00144 -0.00149 0.00106 0.00119 -0.00010 0.00004 0.00004 0.00002 0.00001 -0.00013 -0.00015 -0.00016 -0.00002 0.00001 0.00013 0.00016 -0.00004 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 0.00021 0.00024 0.00023 0.00015 0.00017 0.00016 0.00020 0.00023 0.00022 0.00002 -0.00005 0.00002 -0.00006 0.00003 -0.00005 -0.00050 -0.00047 -0.00044 -0.00048 -0.00045 -0.00042 -0.00052 -0.00050 -0.00047 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00013 -0.00011 -0.00005 -0.00004 0.00010 0.00006 0.00002 -0.00002 0.00001 0.00005 0.00000 0.00003 0.00002 -0.00001 0.00006 0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00000 -0.00006 0.00003 -0.00002 0.00010 0.00010 -0.00002 -0.00002 -0.00010 -0.00008 0.00003 0.00006 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00005 -0.00006 -0.00002 -0.00005 -0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00005 -0.00005 -0.00003 0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00006 0.00005 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 0.00006 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00027 0.00020 0.00022 0.00015 0.00015 0.00018 -0.00061 -0.00057 -0.00059 0.00068 0.00071 0.00069 -0.00144 -0.00149 0.00106 0.00119 -0.00010 0.00004 0.00004 0.00002 0.00001 -0.00013 -0.00015 -0.00016 -0.00002 0.00001 0.00013 0.00016 -0.00004 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 0.00021 0.00024 0.00023 0.00015 0.00017 0.00016 0.00020 0.00023 0.00022 0.00002 -0.00005 0.00002 -0.00006 0.00003 -0.00005 -0.00050 -0.00047 -0.00044 -0.00048 -0.00045 -0.00042 -0.00052 -0.00050 -0.00047 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00013 -0.00011 -0.00005 -0.00004 0.00010 0.00006 0.00002 -0.00002 0.00001 0.00005 0.00000 0.00003 0.00002 -0.00001 0.00006 0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00000 -0.00006 0.00003 -0.00002 0.00010 0.00010 -0.00002 -0.00002 -0.00010 -0.00008 0.00003 0.00006 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 3.33440 3.32846 2.66203 2.71812 2.69533 2.70852 2.60803 2.61847 2.56830 2.74048 2.55628 2.49750 2.49538 2.57883 2.92776 2.90422 2.89904 2.85998 2.07489 2.05633 2.05733 2.06893 2.06447 2.64853 2.64183 2.06277 2.06624 2.06441 2.62620 2.62685 2.04400 2.62902 2.04414 2.62218 2.04555 2.03919 2.03933 2.63357 2.63568 2.62781 2.04638 2.63378 2.04593 2.63223 2.04537 2.62686 2.04538 1.85488 1.89536 2.05751 2.12327 1.90979 2.23410 1.79003 1.79156 1.84652 1.89943 1.94153 1.87066 1.96199 1.93955 1.77475 1.90926 1.90026 2.02189 1.91815 1.93092 1.97797 1.88669 1.91094 1.88299 1.88771 1.91707 1.82332 1.89887 1.91066 1.94728 1.96882 1.91187 2.16013 2.06841 2.04634 1.92910 1.92283 1.92441 1.89082 1.89592 1.90004 2.12924 2.02894 2.12352 2.13121 2.05914 2.09163 2.08144 2.10710 2.09392 2.07656 2.12009 2.08575 2.09332 2.08309 2.10673 1.92671 2.14284 2.21360 2.00656 2.12515 2.15146 2.02793 2.14784 2.10680 2.09112 2.07983 2.11224 2.08353 2.12226 2.07738 2.08454 2.10214 2.09650 2.09023 2.08924 2.10370 2.08486 2.08821 2.11012 -0.60183 -2.60698 1.53361 0.62733 2.77423 -1.39694 0.31175 2.33655 -1.81057 0.07698 -2.00466 2.18974 -1.20899 1.94299 2.80696 -0.37224 -2.97919 -0.01465 1.30734 -2.88968 -0.80171 -1.62186 0.46431 2.55228 0.01393 -3.12031 2.96408 -0.17015 0.01119 -3.12444 -0.00654 3.12732 -0.00323 3.13229 -1.52937 2.66553 0.59274 2.76439 0.67611 -1.39668 0.61441 -1.47387 2.73652 -2.96432 0.31942 -0.89710 2.38663 1.19954 -1.79991 -0.42290 1.62572 -2.49660 -2.49087 -0.44225 1.71862 1.58823 -2.64634 -0.48547 1.08863 -3.10544 -1.00786 3.08090 -1.11316 0.98442 -1.00467 1.08445 -3.10115 0.08839 -2.99249 3.08950 0.00862 2.99963 -0.08905 -0.00911 -3.09779 -3.07094 0.02992 0.01324 3.11411 -0.01233 -3.11110 3.07539 -0.02338 3.11668 -0.03545 0.01550 -3.13663 -3.11714 0.03492 -0.01751 3.13455 3.10898 -0.03286 0.00405 -3.13779 -3.11035 0.02538 -0.00801 3.12772 0.00273 3.13931 -3.13860 -0.00203 0.00517 3.14050 -3.13071 0.00462 3.13589 -0.00556 -0.00070 3.14103 -3.13987 0.00158 0.00804 -3.13369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.005344 0.000973 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.551408e-09 Optimization completed on the basis of negligible forces. -- 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 1.7645 1.7613 1.4087 1.4384 1.4263 1.4333 1.3801 1.3856 1.3591 1.4502 1.3527 1.3216 1.3205 1.3647 1.5493 1.5368 1.5341 1.5134 1.098 1.0882 1.0887 1.0948 1.0925 1.4016 1.398 1.0916 1.0934 1.0924 1.3897 1.3901 1.0816 1.3912 1.0817 1.3876 1.0825 1.0791 1.0792 1.3936 1.3948 1.3906 1.0829 1.3937 1.0827 1.3929 1.0824 1.3901 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 106.2757 108.5948 117.8883 121.6531 109.4226 128.0045 102.5614 102.6496 105.7961 108.8291 111.2416 107.1783 112.4172 111.1289 101.6888 109.3927 108.8766 115.8442 109.9016 110.6327 113.3306 108.0998 109.488 107.8872 108.1563 109.8403 104.4704 108.7943 109.4758 111.5729 112.8026 109.5411 123.7657 118.5121 117.2459 110.5298 110.1697 110.2603 108.3362 108.6282 108.8638 121.9958 116.2502 121.669 122.11 117.9805 119.8402 119.2582 120.7272 119.9734 118.9783 121.472 119.5046 119.9421 119.3492 120.7059 110.3922 122.7761 126.8302 114.967 121.7621 123.27 116.1943 123.0586 120.7115 119.8121 119.1655 121.0224 119.377 121.5954 119.0268 119.4351 120.4437 120.1206 119.7612 119.7057 120.5321 119.4539 119.6448 120.9013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.4981 -149.3804 87.8572 35.9345 158.9427 -80.049 17.897 133.9069 -103.704 4.3714 -114.8996 125.423 -69.1879 111.4105 160.7664 -21.3959 -170.6892 -0.8414 74.9027 -165.5675 -45.9352 -92.9183 26.6115 146.2438 0.7993 -178.7807 169.822 -9.758 0.6431 -179.0163 -0.3745 179.1843 -0.1867 179.467 -87.6385 152.7101 33.9486 158.3797 38.7282 -80.0333 35.1917 -84.4597 156.7787 -169.8443 18.3045 -51.4015 136.7473 68.7265 -103.1247 -24.2019 93.1738 -143.0193 -142.6892 -25.3134 98.4934 91.0289 -151.5954 -27.7885 62.3729 -177.9291 -57.7471 176.5247 -63.7773 56.4047 -57.5637 62.1344 -177.6836 5.0718 -171.4504 177.0183 0.4962 171.8603 -5.1058 -0.5233 -177.4894 -175.953 1.7117 0.7585 178.4232 -0.7076 -178.2525 176.2035 -1.3413 178.5731 -2.0335 0.8905 -179.7162 -178.599 2.0041 -1.0049 179.5981 178.1256 -1.8888 0.2334 -179.7809 -178.2043 1.4584 -0.4611 179.2017 0.157 179.8689 -179.8284 -0.1165 0.2973 179.9366 -179.3742 0.2651 179.672 -0.3202 -0.0408 179.967 -179.9008 0.0914 0.463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.8056301578 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 -0.0564208166 0.000000 8.682302 0.000000 4.577960 10.846314 0.000000 3.030340 10.915256 2.261098 0.000000 5.078184 5.912513 6.343297 6.502812 0.000000 3.947118 8.595197 3.170517 3.671562 5.764637 0.000000 5.167091 8.791267 3.306048 4.527923 6.026406 1.359092 0.000000 4.886876 6.646436 5.012795 5.587361 5.072571 2.195089 2.265285 0.000000 3.200489 9.997044 1.408683 1.426293 5.710782 2.506609 3.196359 4.375814 0.000000 4.990050 11.785427 1.438358 2.346651 6.793900 4.522992 4.730483 6.323918 2.277933 0.000000 3.446326 9.714301 2.406978 2.395826 6.322353 1.450200 2.453330 3.597664 1.549315 3.589712 0.000000 4.295002 12.046228 2.305767 1.433280 7.207539 4.752589 5.339004 6.697833 2.322141 1.534137 3.507876 0.000000 2.774611 8.801575 2.432074 2.463335 4.185594 2.806752 3.442297 3.961217 1.536843 3.069297 2.545357 3.297909 0.000000 6.464764 13.053876 2.409355 3.647063 8.070654 5.534916 5.483866 7.365488 3.595119 1.513441 4.642268 2.582319 4.493799 0.000000 1.764488 8.051777 3.752395 3.058973 3.662343 3.392309 4.295169 4.109328 2.592408 4.251641 3.238177 4.107107 1.401553 5.740193 0.000000 4.044548 8.564326 2.745734 3.627515 3.653012 3.322346 3.431478 4.002538 2.523371 3.364517 3.469288 4.112334 1.397991 4.566695 2.390137 0.000000 2.685861 6.998638 4.864912 4.416085 2.399345 4.262471 4.985908 4.301469 3.864217 5.331293 4.450668 5.348960 2.437385 6.785193 1.389714 2.771854 0.000000 4.540775 7.589408 4.132897 4.833920 2.388994 4.208763 4.258584 4.200566 3.820710 4.649778 4.625586 5.355371 2.439797 5.817488 2.779394 1.390075 2.415048 0.000000 3.991560 6.725268 5.005893 5.142704 1.380094 4.591263 4.947719 4.320308 4.332937 5.490109 5.010414 5.872335 2.805627 6.812875 2.399318 2.393054 1.391232 1.387594 0.000000 3.752207 7.348110 4.309770 4.476238 5.179929 1.352725 2.213529 1.320499 3.421291 5.570857 2.519663 5.700642 3.196899 6.716348 3.264749 3.680032 3.796739 4.165085 4.191837 0.000000 5.567603 7.667819 4.446049 5.541253 5.602355 2.091675 1.321619 1.364657 4.192898 5.822406 3.482416 6.443891 4.019479 6.646639 4.599525 3.808392 4.951935 4.221187 4.755634 2.096486 0.000000 5.523538 4.529296 7.167931 7.296416 1.385630 5.973704 6.235343 4.810324 6.433908 7.806669 6.750814 8.169387 4.977181 9.098902 4.326506 4.554364 3.052331 3.373318 2.369300 5.118893 5.555524 0.000000 6.590555 4.023843 8.518745 8.557079 2.359432 7.336369 7.604260 6.066171 7.770690 9.085020 8.105970 9.411099 6.291784 10.380994 5.539778 5.873494 4.191204 4.629463 3.596556 6.415793 6.860440 1.393617 0.000000 5.378740 4.028923 6.926596 7.139493 2.444127 5.176158 5.405481 3.673218 6.153532 7.791468 6.158437 8.149797 4.862125 9.060628 4.295033 4.541107 3.287044 3.608134 2.827434 4.163065 4.555596 1.394750 2.423406 0.000000 7.403438 2.730436 9.512763 9.542139 3.643070 7.945582 8.197054 6.390070 8.714608 10.200513 8.847507 10.498683 7.303766 11.499605 6.513930 6.943896 5.227108 5.760648 4.760859 6.876007 7.294653 2.408904 1.390584 2.797291 0.000000 6.347430 2.730701 8.120463 8.295648 3.698164 6.010146 6.214492 4.187910 7.310939 9.069899 7.107544 9.386253 6.116736 10.326258 5.494365 5.862417 4.533603 4.979200 4.210523 4.842972 5.189239 2.407274 2.790253 1.393725 2.421011 0.000000 7.285660 1.761340 9.326885 9.415386 4.151481 7.358273 7.580117 5.577531 8.502928 10.183448 8.397504 10.476961 7.218184 11.464951 6.483429 6.928729 5.356471 5.894172 4.994891 6.189498 6.560367 2.767964 2.403685 2.407943 1.392907 1.390083 0.000000 4.998121 11.413088 2.072763 2.859776 6.106107 4.904495 5.077961 6.439430 2.685405 1.097985 4.165560 2.169319 2.896630 2.160366 4.007556 2.918612 4.877522 4.024185 4.882565 5.783056 6.003534 7.230677 8.446453 7.388402 9.636254 8.726094 9.749641 0.000000 2.854579 9.668140 3.281959 2.457558 6.550998 2.065840 3.314117 3.931874 2.149443 4.246301 1.088162 3.782711 2.963483 5.384874 3.209257 4.127460 4.450749 5.161127 5.275339 2.665539 4.145587 6.897068 8.191426 6.297924 8.876435 7.166749 8.411667 4.799432 0.000000 4.418929 10.630460 2.459703 2.788243 7.307456 2.083689 2.669086 4.254068 2.153331 3.631081 1.088694 3.604255 3.437562 4.368018 4.278288 4.210713 5.507242 5.456344 5.989525 3.318351 3.878314 7.752535 9.122232 7.121520 9.851402 8.036139 9.357071 4.423382 1.781434 0.000000 5.005095 12.916479 2.853725 2.064954 8.254159 5.213117 5.778917 7.297252 3.017075 2.188003 3.859089 1.094826 4.234360 2.669472 5.037974 5.068306 6.336891 6.363307 6.903551 6.261820 6.978649 9.169347 10.430744 9.066327 11.480662 10.258486 11.392352 3.047920 4.075570 3.671481 0.000000 4.383969 12.297117 3.212829 2.071696 7.217963 5.580848 6.227431 7.394808 3.094402 2.201405 4.384106 1.092478 3.694028 3.181956 4.267261 4.487618 5.389208 5.569460 5.955366 6.387521 7.246546 8.268655 9.422943 8.416441 10.574521 9.689620 10.683604 2.382308 4.526695 4.615715 1.786696 0.000000 7.032733 12.937563 2.689721 4.408245 7.987342 5.668875 5.363666 7.304730 4.036144 2.154238 5.023935 3.514008 4.742977 1.091570 6.077928 4.497779 6.989552 5.656276 6.803899 6.840756 6.444983 9.007056 10.283309 8.964119 11.392828 10.221325 11.355274 2.487334 5.901140 4.756497 3.716220 4.100887 0.000000 6.981554 13.820307 3.359319 4.177275 8.600712 6.516062 6.536155 8.341623 4.389718 2.151095 5.548812 2.873505 5.184882 1.093410 6.327503 5.275985 7.335353 6.442489 7.383259 7.651714 7.677141 9.716819 10.944932 9.801021 12.125271 11.106460 12.188383 2.511920 6.191171 5.318365 2.886453 3.135701 1.771446 0.000000 6.722623 13.485516 2.649670 3.767399 8.786709 5.504873 5.464189 7.475116 3.788034 2.151507 4.524500 2.819029 4.961480 1.092439 6.193897 5.193862 7.348944 6.521163 7.481999 6.775593 6.718024 9.724300 11.046732 9.553784 12.100169 10.757380 11.959249 3.066408 5.236060 4.012481 2.510287 3.603650 1.773911 1.778024 0.000000 4.902408 9.307970 2.320046 3.853800 4.528323 3.485012 3.246293 4.342289 2.670417 2.984864 3.600898 4.075616 2.131479 3.913407 3.366154 1.081637 3.852765 2.144420 3.374810 4.129548 3.796265 5.412878 6.725361 5.331748 7.771729 6.605800 7.710367 2.624289 4.461060 4.092418 4.927894 4.584530 3.652277 4.699296 4.544063 0.000000 2.800203 6.586878 5.844436 5.120079 2.633298 5.002902 5.832433 4.845412 4.739452 6.273421 5.193665 6.120557 3.417319 7.755044 2.153512 3.853406 1.081715 3.392339 2.146937 4.336584 5.695668 2.990569 3.877995 3.318491 4.816250 4.375949 5.013505 5.832813 5.002969 6.275085 7.077741 6.069856 8.017239 8.262223 8.295479 4.934052 0.000000 5.621929 7.652402 4.747614 5.754551 2.610261 4.924049 4.704068 4.685355 4.680937 5.231236 5.461326 6.135859 3.423564 6.213849 3.861589 2.162213 3.390399 1.082456 2.139296 4.899762 4.535461 3.542667 4.671481 3.858815 5.788135 5.157454 5.981284 4.540439 6.096259 6.200001 7.125210 6.356713 5.871831 6.823161 6.968562 2.493550 4.277549 0.000000 3.087851 7.163045 4.820638 4.468900 5.186875 2.138869 3.240054 2.148606 3.689175 5.943362 2.844875 5.817256 3.385158 7.205493 3.027725 4.132525 3.536175 4.529496 4.244305 1.079092 3.155087 5.061962 6.273852 4.165509 6.696121 4.777206 6.037567 6.131582 2.569912 3.749038 6.385955 6.390955 7.457815 8.066088 7.272926 4.766770 3.844926 5.383329 0.000000 6.587593 7.720044 5.131117 6.472222 5.981776 3.132265 2.100670 2.154690 5.083557 6.477097 4.470488 7.262320 4.861502 7.156910 5.500175 4.396718 5.712369 4.649055 5.296143 3.137362 1.079168 5.870555 7.105853 4.863676 7.468180 5.382645 6.702290 6.606603 5.195861 4.753289 7.793319 8.071023 6.802988 8.194922 7.248873 4.234156 6.465378 4.720458 4.167215 0.000000 6.972614 4.888634 8.886098 8.875061 2.550676 8.038893 8.318800 6.949682 8.181643 9.296671 8.688126 9.619238 6.659678 10.579646 5.903491 6.203326 4.519836 4.910680 3.886746 7.212990 7.672161 2.141437 1.082898 3.396485 2.158368 3.872977 3.393835 8.560796 8.780796 9.710249 10.673455 9.518077 10.486734 11.050034 11.321645 7.053210 4.183446 4.895368 7.056192 7.926948 0.000000 4.824934 4.870541 5.987972 6.312650 2.728460 4.117643 4.326091 2.658983 5.240531 6.951652 5.156686 7.341251 4.058939 8.190596 3.675109 3.775039 2.956720 3.084135 2.573717 3.153851 3.513318 2.167895 3.412390 1.082665 3.879788 2.139851 3.382941 6.647095 5.368085 6.087583 8.211778 7.710100 8.098839 8.987855 8.620814 4.511453 3.261050 3.459396 3.307712 3.916834 4.299035 0.000000 8.310157 2.865142 10.544986 10.526969 4.509892 9.021837 9.278081 7.455860 9.742786 11.184829 9.904984 11.465145 8.311725 12.487305 7.480149 7.946439 6.160720 6.725913 5.708506 7.940756 8.363963 3.393555 2.151860 3.879629 1.082365 3.399237 2.150543 10.580810 9.906699 10.917575 12.461048 11.487920 12.377979 13.078570 13.115939 8.776349 5.669817 6.704983 7.724049 8.507683 2.497112 4.962074 0.000000 6.579982 2.874168 8.219799 8.445340 4.583969 5.783980 5.946111 3.776123 7.413785 9.292625 6.987955 9.598515 6.385381 10.506233 5.848416 6.205324 5.091100 5.502810 4.876682 4.559280 4.826900 3.388330 3.872612 2.146874 3.402450 1.082367 2.152339 9.066465 7.033790 7.845709 10.395581 10.004051 10.400056 11.354567 10.838157 6.870201 4.995727 5.712027 4.540610 4.979703 4.955320 2.455429 4.293353 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3539029 0.0868294 0.0820753 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= 708 1.00D-06 EigRej= 9.05D-07 NBFU= 708 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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94334182392 -2044.94334182 1 2.038243974653e+03 -1.041957445773e+04 3.530637931910e+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. 13638 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= 750000000 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 74.24% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.33D-14 1.00D-09 XBig12= 3.41D+02 5.78D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.33D-14 1.00D-09 XBig12= 9.87D+01 1.74D+00. 132 vectors produced by pass 2 Test12= 6.33D-14 1.00D-09 XBig12= 1.03D+00 6.68D-02. 132 vectors produced by pass 3 Test12= 6.33D-14 1.00D-09 XBig12= 6.37D-03 5.48D-03. 132 vectors produced by pass 4 Test12= 6.33D-14 1.00D-09 XBig12= 1.82D-05 3.93D-04. 128 vectors produced by pass 5 Test12= 6.33D-14 1.00D-09 XBig12= 3.14D-08 1.31D-05. 62 vectors produced by pass 6 Test12= 6.33D-14 1.00D-09 XBig12= 4.30D-11 4.44D-07. 3 vectors produced by pass 7 Test12= 6.33D-14 1.00D-09 XBig12= 5.62D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 853 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.120 5.865 225.368 4.823 1.142 224.241 482.968 -5.213 361.673 6.446 2.139 393.348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT153980.300S Mon Jul 19 17:21:45 2021 -1.89357566e+00 -9.65545126e-01 -2.47121177e-01 3.66119797e+02 5.86507450e+00 2.25368301e+02 4.82262281e+00 1.14229026e+00 2.24241092e+02 -4.1832 -2.7155 -0.0017 -0.0013 0.0001 0.5806 5.6664 25.7352 36.3756 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 5.4795 25.7270 36.3753 41.9248 49.2617 61.1678 66.7230 77.6682 89.6026 107.5165 113.9801 166.2407 168.8768 203.7878 205.9928 224.7252 229.6933 264.6832 277.4560 303.6529 325.2051 339.3646 342.5054 371.4382 391.2816 396.9355 427.9873 440.1126 450.6919 469.1398 487.0240 517.6542 552.7709 582.6589 595.0752 632.0073 642.7285 659.0552 674.4470 690.0704 696.8840 708.6210 719.4898 752.2846 756.1812 790.4559 823.1451 828.5510 852.7487 857.3435 863.2427 871.1888 897.5726 900.5271 903.7583 926.6016 941.4047 955.6032 964.5835 974.2624 986.5318 987.7347 1004.9981 1022.5777 1022.8626 1046.5102 1051.1257 1085.7083 1099.0928 1101.2235 1137.1753 1140.2490 1158.8906 1159.2622 1159.5853 1186.3838 1195.1997 1196.8339 1216.4251 1229.3792 1232.5933 1242.9239 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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 19-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_RS/gas/CONF106 #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_RS CONF106 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 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2.506609 3.196359 4.375814 0.000000 4.990050 11.785427 1.438358 2.346651 6.793900 4.522992 4.730483 6.323918 2.277933 0.000000 3.446326 9.714301 2.406978 2.395826 6.322353 1.450200 2.453330 3.597664 1.549315 3.589712 0.000000 4.295002 12.046228 2.305767 1.433280 7.207539 4.752589 5.339004 6.697833 2.322141 1.534137 3.507876 0.000000 2.774611 8.801575 2.432074 2.463335 4.185594 2.806752 3.442297 3.961217 1.536843 3.069297 2.545357 3.297909 0.000000 6.464764 13.053876 2.409355 3.647063 8.070654 5.534916 5.483866 7.365488 3.595119 1.513441 4.642268 2.582319 4.493799 0.000000 1.764488 8.051777 3.752395 3.058973 3.662343 3.392309 4.295169 4.109328 2.592408 4.251641 3.238177 4.107107 1.401553 5.740193 0.000000 4.044548 8.564326 2.745734 3.627515 3.653012 3.322346 3.431478 4.002538 2.523371 3.364517 3.469288 4.112334 1.397991 4.566695 2.390137 0.000000 2.685861 6.998638 4.864912 4.416085 2.399345 4.262471 4.985908 4.301469 3.864217 5.331293 4.450668 5.348960 2.437385 6.785193 1.389714 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9.085020 8.105970 9.411099 6.291784 10.380994 5.539778 5.873494 4.191204 4.629463 3.596556 6.415793 6.860440 1.393617 0.000000 5.378740 4.028923 6.926596 7.139493 2.444127 5.176158 5.405481 3.673218 6.153532 7.791468 6.158437 8.149797 4.862125 9.060628 4.295033 4.541107 3.287044 3.608134 2.827434 4.163065 4.555596 1.394750 2.423406 0.000000 7.403438 2.730436 9.512763 9.542139 3.643070 7.945582 8.197054 6.390070 8.714608 10.200513 8.847507 10.498683 7.303766 11.499605 6.513930 6.943896 5.227108 5.760648 4.760859 6.876007 7.294653 2.408904 1.390584 2.797291 0.000000 6.347430 2.730701 8.120463 8.295648 3.698164 6.010146 6.214492 4.187910 7.310939 9.069899 7.107544 9.386253 6.116736 10.326258 5.494365 5.862417 4.533603 4.979200 4.210523 4.842972 5.189239 2.407274 2.790253 1.393725 2.421011 0.000000 7.285660 1.761340 9.326885 9.415386 4.151481 7.358273 7.580117 5.577531 8.502928 10.183448 8.397504 10.476961 7.218184 11.464951 6.483429 6.928729 5.356471 5.894172 4.994891 6.189498 6.560367 2.767964 2.403685 2.407943 1.392907 1.390083 0.000000 4.998121 11.413088 2.072763 2.859776 6.106107 4.904495 5.077961 6.439430 2.685405 1.097985 4.165560 2.169319 2.896630 2.160366 4.007556 2.918612 4.877522 4.024185 4.882565 5.783056 6.003534 7.230677 8.446453 7.388402 9.636254 8.726094 9.749641 0.000000 2.854579 9.668140 3.281959 2.457558 6.550998 2.065840 3.314117 3.931874 2.149443 4.246301 1.088162 3.782711 2.963483 5.384874 3.209257 4.127460 4.450749 5.161127 5.275339 2.665539 4.145587 6.897068 8.191426 6.297924 8.876435 7.166749 8.411667 4.799432 0.000000 4.418929 10.630460 2.459703 2.788243 7.307456 2.083689 2.669086 4.254068 2.153331 3.631081 1.088694 3.604255 3.437562 4.368018 4.278288 4.210713 5.507242 5.456344 5.989525 3.318351 3.878314 7.752535 9.122232 7.121520 9.851402 8.036139 9.357071 4.423382 1.781434 0.000000 5.005095 12.916479 2.853725 2.064954 8.254159 5.213117 5.778917 7.297252 3.017075 2.188003 3.859089 1.094826 4.234360 2.669472 5.037974 5.068306 6.336891 6.363307 6.903551 6.261820 6.978649 9.169347 10.430744 9.066327 11.480662 10.258486 11.392352 3.047920 4.075570 3.671481 0.000000 4.383969 12.297117 3.212829 2.071696 7.217963 5.580848 6.227431 7.394808 3.094402 2.201405 4.384106 1.092478 3.694028 3.181956 4.267261 4.487618 5.389208 5.569460 5.955366 6.387521 7.246546 8.268655 9.422943 8.416441 10.574521 9.689620 10.683604 2.382308 4.526695 4.615715 1.786696 0.000000 7.032733 12.937563 2.689721 4.408245 7.987342 5.668875 5.363666 7.304730 4.036144 2.154238 5.023935 3.514008 4.742977 1.091570 6.077928 4.497779 6.989552 5.656276 6.803899 6.840756 6.444983 9.007056 10.283309 8.964119 11.392828 10.221325 11.355274 2.487334 5.901140 4.756497 3.716220 4.100887 0.000000 6.981554 13.820307 3.359319 4.177275 8.600712 6.516062 6.536155 8.341623 4.389718 2.151095 5.548812 2.873505 5.184882 1.093410 6.327503 5.275985 7.335353 6.442489 7.383259 7.651714 7.677141 9.716819 10.944932 9.801021 12.125271 11.106460 12.188383 2.511920 6.191171 5.318365 2.886453 3.135701 1.771446 0.000000 6.722623 13.485516 2.649670 3.767399 8.786709 5.504873 5.464189 7.475116 3.788034 2.151507 4.524500 2.819029 4.961480 1.092439 6.193897 5.193862 7.348944 6.521163 7.481999 6.775593 6.718024 9.724300 11.046732 9.553784 12.100169 10.757380 11.959249 3.066408 5.236060 4.012481 2.510287 3.603650 1.773911 1.778024 0.000000 4.902408 9.307970 2.320046 3.853800 4.528323 3.485012 3.246293 4.342289 2.670417 2.984864 3.600898 4.075616 2.131479 3.913407 3.366154 1.081637 3.852765 2.144420 3.374810 4.129548 3.796265 5.412878 6.725361 5.331748 7.771729 6.605800 7.710367 2.624289 4.461060 4.092418 4.927894 4.584530 3.652277 4.699296 4.544063 0.000000 2.800203 6.586878 5.844436 5.120079 2.633298 5.002902 5.832433 4.845412 4.739452 6.273421 5.193665 6.120557 3.417319 7.755044 2.153512 3.853406 1.081715 3.392339 2.146937 4.336584 5.695668 2.990569 3.877995 3.318491 4.816250 4.375949 5.013505 5.832813 5.002969 6.275085 7.077741 6.069856 8.017239 8.262223 8.295479 4.934052 0.000000 5.621929 7.652402 4.747614 5.754551 2.610261 4.924049 4.704068 4.685355 4.680937 5.231236 5.461326 6.135859 3.423564 6.213849 3.861589 2.162213 3.390399 1.082456 2.139296 4.899762 4.535461 3.542667 4.671481 3.858815 5.788135 5.157454 5.981284 4.540439 6.096259 6.200001 7.125210 6.356713 5.871831 6.823161 6.968562 2.493550 4.277549 0.000000 3.087851 7.163045 4.820638 4.468900 5.186875 2.138869 3.240054 2.148606 3.689175 5.943362 2.844875 5.817256 3.385158 7.205493 3.027725 4.132525 3.536175 4.529496 4.244305 1.079092 3.155087 5.061962 6.273852 4.165509 6.696121 4.777206 6.037567 6.131582 2.569912 3.749038 6.385955 6.390955 7.457815 8.066088 7.272926 4.766770 3.844926 5.383329 0.000000 6.587593 7.720044 5.131117 6.472222 5.981776 3.132265 2.100670 2.154690 5.083557 6.477097 4.470488 7.262320 4.861502 7.156910 5.500175 4.396718 5.712369 4.649055 5.296143 3.137362 1.079168 5.870555 7.105853 4.863676 7.468180 5.382645 6.702290 6.606603 5.195861 4.753289 7.793319 8.071023 6.802988 8.194922 7.248873 4.234156 6.465378 4.720458 4.167215 0.000000 6.972614 4.888634 8.886098 8.875061 2.550676 8.038893 8.318800 6.949682 8.181643 9.296671 8.688126 9.619238 6.659678 10.579646 5.903491 6.203326 4.519836 4.910680 3.886746 7.212990 7.672161 2.141437 1.082898 3.396485 2.158368 3.872977 3.393835 8.560796 8.780796 9.710249 10.673455 9.518077 10.486734 11.050034 11.321645 7.053210 4.183446 4.895368 7.056192 7.926948 0.000000 4.824934 4.870541 5.987972 6.312650 2.728460 4.117643 4.326091 2.658983 5.240531 6.951652 5.156686 7.341251 4.058939 8.190596 3.675109 3.775039 2.956720 3.084135 2.573717 3.153851 3.513318 2.167895 3.412390 1.082665 3.879788 2.139851 3.382941 6.647095 5.368085 6.087583 8.211778 7.710100 8.098839 8.987855 8.620814 4.511453 3.261050 3.459396 3.307712 3.916834 4.299035 0.000000 8.310157 2.865142 10.544986 10.526969 4.509892 9.021837 9.278081 7.455860 9.742786 11.184829 9.904984 11.465145 8.311725 12.487305 7.480149 7.946439 6.160720 6.725913 5.708506 7.940756 8.363963 3.393555 2.151860 3.879629 1.082365 3.399237 2.150543 10.580810 9.906699 10.917575 12.461048 11.487920 12.377979 13.078570 13.115939 8.776349 5.669817 6.704983 7.724049 8.507683 2.497112 4.962074 0.000000 6.579982 2.874168 8.219799 8.445340 4.583969 5.783980 5.946111 3.776123 7.413785 9.292625 6.987955 9.598515 6.385381 10.506233 5.848416 6.205324 5.091100 5.502810 4.876682 4.559280 4.826900 3.388330 3.872612 2.146874 3.402450 1.082367 2.152339 9.066465 7.033790 7.845709 10.395581 10.004051 10.400056 11.354567 10.838157 6.870201 4.995727 5.712027 4.540610 4.979703 4.955320 2.455429 4.293353 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3539029 0.0868294 0.0820753 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= 708 1.00D-06 EigRej= 9.05D-07 NBFU= 708 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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94334182416 -2044.94334182379 0.000000000373 -2044.94334182 2 2.038243974850e+03 -1.041957445953e+04 3.530637933510e+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. PT1646.600S Mon Jul 19 17:23:28 2021 GINC-DEPAZ07 PAULAPLA 19-Jul-2021 0 Wavefunction difenoconazole_RS CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9433418 RMSD=2.982e-09 Dipole=1.8197302,1.1144957,-0.1595438 Quadrupole=2.7539036,-3.603014,0.8491104,0.1419779,-0.4523366,-3.4239718 PG=C01 [X(C19H17Cl2N3O3)] 0 1.0353189661 1.2108902448 2.6957363786 0 -6.6581480997 -1.6053011955 -0.1786322284 0 4.0826508469 -0.1207488482 -0.4504085593 0 3.8226499758 0.9091693454 1.5456450675 0 -1.9162125606 1.7057788941 -1.4068852703 0 1.878415599 -2.0882462714 0.6995823926 0 2.055265107 -2.731977372 -0.4842532917 0 -0.1243399448 -2.7837672049 0.1306908447 0 3.1681095171 0.0590760991 0.6058413819 0 4.8012054713 1.1188275599 -0.576910524 0 2.9374497526 -1.3040939763 1.3050831956 0 4.9150174794 1.5629143941 0.8871288547 0 1.8440134107 0.6536628264 0.1007456741 0 6.1102497432 0.8698813197 -1.2944978297 0 0.8312993135 1.1290631197 0.9449939937 0 1.553395776 0.5717737296 -1.2642505075 0 -0.4159303022 1.4956322928 0.453718457 0 0.3132717463 0.9321317762 -1.778587643 0 -0.6729715705 1.3737491286 -0.9081187076 0 0.5696620567 -2.1238031317 1.0398263907 0 0.8314802775 -3.1357537047 -0.7774958734 0 -2.9860357148 0.889245354 -1.0771567683 0 -4.2545177112 1.4462857752 -1.2282461171 0 -2.8337429754 -0.432841514 -0.6597587873 0 -5.3828160603 0.6803343092 -0.9562421807 0 -3.9658702382 -1.1971787516 -0.3830899416 0 -5.2295589903 -0.637398244 -0.5316430194 0 4.1826086594 1.8324603876 -1.1369435646 0 2.6630024422 -1.1069378089 2.3394453022 0 3.8698471478 -1.8650817782 1.2706835785 0 5.8529579039 1.2239960618 1.3388430905 0 4.8199596992 2.6442698484 1.0101804896 0 5.9284030273 0.5007648731 -2.3055414473 0 6.6839036342 1.7980373895 -1.3651566934 0 6.7030690832 0.1285580397 -0.7537308194 0 2.3117134716 0.167651332 -1.9211971555 0 -1.1948886226 1.8366914829 1.1223066212 0 0.0901160492 0.8383010774 -2.8336266735 0 0.1858556396 -1.6586039439 1.9346572121 0 0.6196553838 -3.705525789 -1.6691757116 0 -4.3437544763 2.4741604164 -1.5571523386 0 -1.8556594318 -0.8838916586 -0.5498948691 0 -6.3728214543 1.1032857758 -1.0681167198 0 -3.8538883028 -2.2240499668 -0.0598044747 Gaussian 16 19-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=checkguess=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_RS/gas/CONF106 #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_RS CONF106 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 2805.8056301578 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 -0.0564208166 0.000000 8.682302 0.000000 4.577960 10.846314 0.000000 3.030340 10.915256 2.261098 0.000000 5.078184 5.912513 6.343297 6.502812 0.000000 3.947118 8.595197 3.170517 3.671562 5.764637 0.000000 5.167091 8.791267 3.306048 4.527923 6.026406 1.359092 0.000000 4.886876 6.646436 5.012795 5.587361 5.072571 2.195089 2.265285 0.000000 3.200489 9.997044 1.408683 1.426293 5.710782 2.506609 3.196359 4.375814 0.000000 4.990050 11.785427 1.438358 2.346651 6.793900 4.522992 4.730483 6.323918 2.277933 0.000000 3.446326 9.714301 2.406978 2.395826 6.322353 1.450200 2.453330 3.597664 1.549315 3.589712 0.000000 4.295002 12.046228 2.305767 1.433280 7.207539 4.752589 5.339004 6.697833 2.322141 1.534137 3.507876 0.000000 2.774611 8.801575 2.432074 2.463335 4.185594 2.806752 3.442297 3.961217 1.536843 3.069297 2.545357 3.297909 0.000000 6.464764 13.053876 2.409355 3.647063 8.070654 5.534916 5.483866 7.365488 3.595119 1.513441 4.642268 2.582319 4.493799 0.000000 1.764488 8.051777 3.752395 3.058973 3.662343 3.392309 4.295169 4.109328 2.592408 4.251641 3.238177 4.107107 1.401553 5.740193 0.000000 4.044548 8.564326 2.745734 3.627515 3.653012 3.322346 3.431478 4.002538 2.523371 3.364517 3.469288 4.112334 1.397991 4.566695 2.390137 0.000000 2.685861 6.998638 4.864912 4.416085 2.399345 4.262471 4.985908 4.301469 3.864217 5.331293 4.450668 5.348960 2.437385 6.785193 1.389714 2.771854 0.000000 4.540775 7.589408 4.132897 4.833920 2.388994 4.208763 4.258584 4.200566 3.820710 4.649778 4.625586 5.355371 2.439797 5.817488 2.779394 1.390075 2.415048 0.000000 3.991560 6.725268 5.005893 5.142704 1.380094 4.591263 4.947719 4.320308 4.332937 5.490109 5.010414 5.872335 2.805627 6.812875 2.399318 2.393054 1.391232 1.387594 0.000000 3.752207 7.348110 4.309770 4.476238 5.179929 1.352725 2.213529 1.320499 3.421291 5.570857 2.519663 5.700642 3.196899 6.716348 3.264749 3.680032 3.796739 4.165085 4.191837 0.000000 5.567603 7.667819 4.446049 5.541253 5.602355 2.091675 1.321619 1.364657 4.192898 5.822406 3.482416 6.443891 4.019479 6.646639 4.599525 3.808392 4.951935 4.221187 4.755634 2.096486 0.000000 5.523538 4.529296 7.167931 7.296416 1.385630 5.973704 6.235343 4.810324 6.433908 7.806669 6.750814 8.169387 4.977181 9.098902 4.326506 4.554364 3.052331 3.373318 2.369300 5.118893 5.555524 0.000000 6.590555 4.023843 8.518745 8.557079 2.359432 7.336369 7.604260 6.066171 7.770690 9.085020 8.105970 9.411099 6.291784 10.380994 5.539778 5.873494 4.191204 4.629463 3.596556 6.415793 6.860440 1.393617 0.000000 5.378740 4.028923 6.926596 7.139493 2.444127 5.176158 5.405481 3.673218 6.153532 7.791468 6.158437 8.149797 4.862125 9.060628 4.295033 4.541107 3.287044 3.608134 2.827434 4.163065 4.555596 1.394750 2.423406 0.000000 7.403438 2.730436 9.512763 9.542139 3.643070 7.945582 8.197054 6.390070 8.714608 10.200513 8.847507 10.498683 7.303766 11.499605 6.513930 6.943896 5.227108 5.760648 4.760859 6.876007 7.294653 2.408904 1.390584 2.797291 0.000000 6.347430 2.730701 8.120463 8.295648 3.698164 6.010146 6.214492 4.187910 7.310939 9.069899 7.107544 9.386253 6.116736 10.326258 5.494365 5.862417 4.533603 4.979200 4.210523 4.842972 5.189239 2.407274 2.790253 1.393725 2.421011 0.000000 7.285660 1.761340 9.326885 9.415386 4.151481 7.358273 7.580117 5.577531 8.502928 10.183448 8.397504 10.476961 7.218184 11.464951 6.483429 6.928729 5.356471 5.894172 4.994891 6.189498 6.560367 2.767964 2.403685 2.407943 1.392907 1.390083 0.000000 4.998121 11.413088 2.072763 2.859776 6.106107 4.904495 5.077961 6.439430 2.685405 1.097985 4.165560 2.169319 2.896630 2.160366 4.007556 2.918612 4.877522 4.024185 4.882565 5.783056 6.003534 7.230677 8.446453 7.388402 9.636254 8.726094 9.749641 0.000000 2.854579 9.668140 3.281959 2.457558 6.550998 2.065840 3.314117 3.931874 2.149443 4.246301 1.088162 3.782711 2.963483 5.384874 3.209257 4.127460 4.450749 5.161127 5.275339 2.665539 4.145587 6.897068 8.191426 6.297924 8.876435 7.166749 8.411667 4.799432 0.000000 4.418929 10.630460 2.459703 2.788243 7.307456 2.083689 2.669086 4.254068 2.153331 3.631081 1.088694 3.604255 3.437562 4.368018 4.278288 4.210713 5.507242 5.456344 5.989525 3.318351 3.878314 7.752535 9.122232 7.121520 9.851402 8.036139 9.357071 4.423382 1.781434 0.000000 5.005095 12.916479 2.853725 2.064954 8.254159 5.213117 5.778917 7.297252 3.017075 2.188003 3.859089 1.094826 4.234360 2.669472 5.037974 5.068306 6.336891 6.363307 6.903551 6.261820 6.978649 9.169347 10.430744 9.066327 11.480662 10.258486 11.392352 3.047920 4.075570 3.671481 0.000000 4.383969 12.297117 3.212829 2.071696 7.217963 5.580848 6.227431 7.394808 3.094402 2.201405 4.384106 1.092478 3.694028 3.181956 4.267261 4.487618 5.389208 5.569460 5.955366 6.387521 7.246546 8.268655 9.422943 8.416441 10.574521 9.689620 10.683604 2.382308 4.526695 4.615715 1.786696 0.000000 7.032733 12.937563 2.689721 4.408245 7.987342 5.668875 5.363666 7.304730 4.036144 2.154238 5.023935 3.514008 4.742977 1.091570 6.077928 4.497779 6.989552 5.656276 6.803899 6.840756 6.444983 9.007056 10.283309 8.964119 11.392828 10.221325 11.355274 2.487334 5.901140 4.756497 3.716220 4.100887 0.000000 6.981554 13.820307 3.359319 4.177275 8.600712 6.516062 6.536155 8.341623 4.389718 2.151095 5.548812 2.873505 5.184882 1.093410 6.327503 5.275985 7.335353 6.442489 7.383259 7.651714 7.677141 9.716819 10.944932 9.801021 12.125271 11.106460 12.188383 2.511920 6.191171 5.318365 2.886453 3.135701 1.771446 0.000000 6.722623 13.485516 2.649670 3.767399 8.786709 5.504873 5.464189 7.475116 3.788034 2.151507 4.524500 2.819029 4.961480 1.092439 6.193897 5.193862 7.348944 6.521163 7.481999 6.775593 6.718024 9.724300 11.046732 9.553784 12.100169 10.757380 11.959249 3.066408 5.236060 4.012481 2.510287 3.603650 1.773911 1.778024 0.000000 4.902408 9.307970 2.320046 3.853800 4.528323 3.485012 3.246293 4.342289 2.670417 2.984864 3.600898 4.075616 2.131479 3.913407 3.366154 1.081637 3.852765 2.144420 3.374810 4.129548 3.796265 5.412878 6.725361 5.331748 7.771729 6.605800 7.710367 2.624289 4.461060 4.092418 4.927894 4.584530 3.652277 4.699296 4.544063 0.000000 2.800203 6.586878 5.844436 5.120079 2.633298 5.002902 5.832433 4.845412 4.739452 6.273421 5.193665 6.120557 3.417319 7.755044 2.153512 3.853406 1.081715 3.392339 2.146937 4.336584 5.695668 2.990569 3.877995 3.318491 4.816250 4.375949 5.013505 5.832813 5.002969 6.275085 7.077741 6.069856 8.017239 8.262223 8.295479 4.934052 0.000000 5.621929 7.652402 4.747614 5.754551 2.610261 4.924049 4.704068 4.685355 4.680937 5.231236 5.461326 6.135859 3.423564 6.213849 3.861589 2.162213 3.390399 1.082456 2.139296 4.899762 4.535461 3.542667 4.671481 3.858815 5.788135 5.157454 5.981284 4.540439 6.096259 6.200001 7.125210 6.356713 5.871831 6.823161 6.968562 2.493550 4.277549 0.000000 3.087851 7.163045 4.820638 4.468900 5.186875 2.138869 3.240054 2.148606 3.689175 5.943362 2.844875 5.817256 3.385158 7.205493 3.027725 4.132525 3.536175 4.529496 4.244305 1.079092 3.155087 5.061962 6.273852 4.165509 6.696121 4.777206 6.037567 6.131582 2.569912 3.749038 6.385955 6.390955 7.457815 8.066088 7.272926 4.766770 3.844926 5.383329 0.000000 6.587593 7.720044 5.131117 6.472222 5.981776 3.132265 2.100670 2.154690 5.083557 6.477097 4.470488 7.262320 4.861502 7.156910 5.500175 4.396718 5.712369 4.649055 5.296143 3.137362 1.079168 5.870555 7.105853 4.863676 7.468180 5.382645 6.702290 6.606603 5.195861 4.753289 7.793319 8.071023 6.802988 8.194922 7.248873 4.234156 6.465378 4.720458 4.167215 0.000000 6.972614 4.888634 8.886098 8.875061 2.550676 8.038893 8.318800 6.949682 8.181643 9.296671 8.688126 9.619238 6.659678 10.579646 5.903491 6.203326 4.519836 4.910680 3.886746 7.212990 7.672161 2.141437 1.082898 3.396485 2.158368 3.872977 3.393835 8.560796 8.780796 9.710249 10.673455 9.518077 10.486734 11.050034 11.321645 7.053210 4.183446 4.895368 7.056192 7.926948 0.000000 4.824934 4.870541 5.987972 6.312650 2.728460 4.117643 4.326091 2.658983 5.240531 6.951652 5.156686 7.341251 4.058939 8.190596 3.675109 3.775039 2.956720 3.084135 2.573717 3.153851 3.513318 2.167895 3.412390 1.082665 3.879788 2.139851 3.382941 6.647095 5.368085 6.087583 8.211778 7.710100 8.098839 8.987855 8.620814 4.511453 3.261050 3.459396 3.307712 3.916834 4.299035 0.000000 8.310157 2.865142 10.544986 10.526969 4.509892 9.021837 9.278081 7.455860 9.742786 11.184829 9.904984 11.465145 8.311725 12.487305 7.480149 7.946439 6.160720 6.725913 5.708506 7.940756 8.363963 3.393555 2.151860 3.879629 1.082365 3.399237 2.150543 10.580810 9.906699 10.917575 12.461048 11.487920 12.377979 13.078570 13.115939 8.776349 5.669817 6.704983 7.724049 8.507683 2.497112 4.962074 0.000000 6.579982 2.874168 8.219799 8.445340 4.583969 5.783980 5.946111 3.776123 7.413785 9.292625 6.987955 9.598515 6.385381 10.506233 5.848416 6.205324 5.091100 5.502810 4.876682 4.559280 4.826900 3.388330 3.872612 2.146874 3.402450 1.082367 2.152339 9.066465 7.033790 7.845709 10.395581 10.004051 10.400056 11.354567 10.838157 6.870201 4.995727 5.712027 4.540610 4.979703 4.955320 2.455429 4.293353 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3539029 0.0868294 0.0820753 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= 708 1.00D-06 EigRej= 9.05D-07 NBFU= 708 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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94334182416 -2044.94334182399 0.000000000172 -2044.94334182 2 2.038243974850e+03 -1.041957445953e+04 3.530637933510e+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 4.4625 277.84 0.0213 0.000 105 106 0.67881 105 107 -0.12513 -2044.77934889 2 Singlet-A 4.5555 272.16 0.0673 0.000 105 106 0.11670 105 107 0.68704 3 Singlet-A 4.9385 251.06 0.0163 0.000 103 109 -0.19993 104 106 -0.11851 104 107 0.11362 105 108 0.62118 4 Singlet-A 5.0537 245.33 0.0173 0.000 101 107 -0.14442 102 106 0.17767 102 107 0.13942 103 106 -0.18924 103 107 -0.18980 104 106 0.41960 104 107 -0.32502 105 106 0.10937 105 108 0.18796 5 Singlet-A 5.3953 229.80 0.1005 0.000 103 106 -0.24801 103 107 0.17040 104 106 -0.25045 104 107 -0.28071 105 109 0.47891 6 Singlet-A 5.4572 227.19 0.0040 0.000 102 106 0.13359 104 106 -0.19638 104 107 -0.17515 105 109 -0.17870 105 110 0.58509 7 Singlet-A 5.4821 226.16 0.0555 0.000 101 106 -0.12481 101 107 -0.11149 102 106 -0.32563 104 106 0.26706 104 107 0.22282 105 109 0.29308 105 110 0.34842 8 Singlet-A 5.5796 222.21 0.0106 0.000 101 106 -0.34515 101 107 0.41628 102 106 -0.21942 102 107 0.21457 103 106 0.17235 103 107 0.12092 104 107 -0.22215 9 Singlet-A 5.6184 220.68 0.1233 0.000 101 106 0.32298 101 107 0.20411 102 106 0.11282 103 106 0.39414 103 107 -0.21530 103 108 0.12842 104 106 0.11154 105 109 0.25437 10 Singlet-A 5.6528 219.33 0.0028 0.000 105 111 -0.35107 105 112 0.16043 105 113 0.48781 105 115 0.24569 PT73611.600S Mon Jul 19 18:40:10 2021 GINC-DEPAZ07 PAULAPLA 19-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9433418 RMSD=3.002e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.0353189661 1.2108902448 2.6957363786 0 -6.6581480997 -1.6053011955 -0.1786322284 0 4.0826508469 -0.1207488482 -0.4504085593 0 3.8226499758 0.9091693454 1.5456450675 0 -1.9162125606 1.7057788941 -1.4068852703 0 1.878415599 -2.0882462714 0.6995823926 0 2.055265107 -2.731977372 -0.4842532917 0 -0.1243399448 -2.7837672049 0.1306908447 0 3.1681095171 0.0590760991 0.6058413819 0 4.8012054713 1.1188275599 -0.576910524 0 2.9374497526 -1.3040939763 1.3050831956 0 4.9150174794 1.5629143941 0.8871288547 0 1.8440134107 0.6536628264 0.1007456741 0 6.1102497432 0.8698813197 -1.2944978297 0 0.8312993135 1.1290631197 0.9449939937 0 1.553395776 0.5717737296 -1.2642505075 0 -0.4159303022 1.4956322928 0.453718457 0 0.3132717463 0.9321317762 -1.778587643 0 -0.6729715705 1.3737491286 -0.9081187076 0 0.5696620567 -2.1238031317 1.0398263907 0 0.8314802775 -3.1357537047 -0.7774958734 0 -2.9860357148 0.889245354 -1.0771567683 0 -4.2545177112 1.4462857752 -1.2282461171 0 -2.8337429754 -0.432841514 -0.6597587873 0 -5.3828160603 0.6803343092 -0.9562421807 0 -3.9658702382 -1.1971787516 -0.3830899416 0 -5.2295589903 -0.637398244 -0.5316430194 0 4.1826086594 1.8324603876 -1.1369435646 0 2.6630024422 -1.1069378089 2.3394453022 0 3.8698471478 -1.8650817782 1.2706835785 0 5.8529579039 1.2239960618 1.3388430905 0 4.8199596992 2.6442698484 1.0101804896 0 5.9284030273 0.5007648731 -2.3055414473 0 6.6839036342 1.7980373895 -1.3651566934 0 6.7030690832 0.1285580397 -0.7537308194 0 2.3117134716 0.167651332 -1.9211971555 0 -1.1948886226 1.8366914829 1.1223066212 0 0.0901160492 0.8383010774 -2.8336266735 0 0.1858556396 -1.6586039439 1.9346572121 0 0.6196553838 -3.705525789 -1.6691757116 0 -4.3437544763 2.4741604164 -1.5571523386 0 -1.8556594318 -0.8838916586 -0.5498948691 0 -6.3728214543 1.1032857758 -1.0681167198 0 -3.8538883028 -2.2240499668 -0.0598044747 Gaussian 16 19-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=checkguess=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_RS/gas/CONF106 #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_RS CONF106 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 2805.8056301578 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 -0.0564208166 0.000000 8.682302 0.000000 4.577960 10.846314 0.000000 3.030340 10.915256 2.261098 0.000000 5.078184 5.912513 6.343297 6.502812 0.000000 3.947118 8.595197 3.170517 3.671562 5.764637 0.000000 5.167091 8.791267 3.306048 4.527923 6.026406 1.359092 0.000000 4.886876 6.646436 5.012795 5.587361 5.072571 2.195089 2.265285 0.000000 3.200489 9.997044 1.408683 1.426293 5.710782 2.506609 3.196359 4.375814 0.000000 4.990050 11.785427 1.438358 2.346651 6.793900 4.522992 4.730483 6.323918 2.277933 0.000000 3.446326 9.714301 2.406978 2.395826 6.322353 1.450200 2.453330 3.597664 1.549315 3.589712 0.000000 4.295002 12.046228 2.305767 1.433280 7.207539 4.752589 5.339004 6.697833 2.322141 1.534137 3.507876 0.000000 2.774611 8.801575 2.432074 2.463335 4.185594 2.806752 3.442297 3.961217 1.536843 3.069297 2.545357 3.297909 0.000000 6.464764 13.053876 2.409355 3.647063 8.070654 5.534916 5.483866 7.365488 3.595119 1.513441 4.642268 2.582319 4.493799 0.000000 1.764488 8.051777 3.752395 3.058973 3.662343 3.392309 4.295169 4.109328 2.592408 4.251641 3.238177 4.107107 1.401553 5.740193 0.000000 4.044548 8.564326 2.745734 3.627515 3.653012 3.322346 3.431478 4.002538 2.523371 3.364517 3.469288 4.112334 1.397991 4.566695 2.390137 0.000000 2.685861 6.998638 4.864912 4.416085 2.399345 4.262471 4.985908 4.301469 3.864217 5.331293 4.450668 5.348960 2.437385 6.785193 1.389714 2.771854 0.000000 4.540775 7.589408 4.132897 4.833920 2.388994 4.208763 4.258584 4.200566 3.820710 4.649778 4.625586 5.355371 2.439797 5.817488 2.779394 1.390075 2.415048 0.000000 3.991560 6.725268 5.005893 5.142704 1.380094 4.591263 4.947719 4.320308 4.332937 5.490109 5.010414 5.872335 2.805627 6.812875 2.399318 2.393054 1.391232 1.387594 0.000000 3.752207 7.348110 4.309770 4.476238 5.179929 1.352725 2.213529 1.320499 3.421291 5.570857 2.519663 5.700642 3.196899 6.716348 3.264749 3.680032 3.796739 4.165085 4.191837 0.000000 5.567603 7.667819 4.446049 5.541253 5.602355 2.091675 1.321619 1.364657 4.192898 5.822406 3.482416 6.443891 4.019479 6.646639 4.599525 3.808392 4.951935 4.221187 4.755634 2.096486 0.000000 5.523538 4.529296 7.167931 7.296416 1.385630 5.973704 6.235343 4.810324 6.433908 7.806669 6.750814 8.169387 4.977181 9.098902 4.326506 4.554364 3.052331 3.373318 2.369300 5.118893 5.555524 0.000000 6.590555 4.023843 8.518745 8.557079 2.359432 7.336369 7.604260 6.066171 7.770690 9.085020 8.105970 9.411099 6.291784 10.380994 5.539778 5.873494 4.191204 4.629463 3.596556 6.415793 6.860440 1.393617 0.000000 5.378740 4.028923 6.926596 7.139493 2.444127 5.176158 5.405481 3.673218 6.153532 7.791468 6.158437 8.149797 4.862125 9.060628 4.295033 4.541107 3.287044 3.608134 2.827434 4.163065 4.555596 1.394750 2.423406 0.000000 7.403438 2.730436 9.512763 9.542139 3.643070 7.945582 8.197054 6.390070 8.714608 10.200513 8.847507 10.498683 7.303766 11.499605 6.513930 6.943896 5.227108 5.760648 4.760859 6.876007 7.294653 2.408904 1.390584 2.797291 0.000000 6.347430 2.730701 8.120463 8.295648 3.698164 6.010146 6.214492 4.187910 7.310939 9.069899 7.107544 9.386253 6.116736 10.326258 5.494365 5.862417 4.533603 4.979200 4.210523 4.842972 5.189239 2.407274 2.790253 1.393725 2.421011 0.000000 7.285660 1.761340 9.326885 9.415386 4.151481 7.358273 7.580117 5.577531 8.502928 10.183448 8.397504 10.476961 7.218184 11.464951 6.483429 6.928729 5.356471 5.894172 4.994891 6.189498 6.560367 2.767964 2.403685 2.407943 1.392907 1.390083 0.000000 4.998121 11.413088 2.072763 2.859776 6.106107 4.904495 5.077961 6.439430 2.685405 1.097985 4.165560 2.169319 2.896630 2.160366 4.007556 2.918612 4.877522 4.024185 4.882565 5.783056 6.003534 7.230677 8.446453 7.388402 9.636254 8.726094 9.749641 0.000000 2.854579 9.668140 3.281959 2.457558 6.550998 2.065840 3.314117 3.931874 2.149443 4.246301 1.088162 3.782711 2.963483 5.384874 3.209257 4.127460 4.450749 5.161127 5.275339 2.665539 4.145587 6.897068 8.191426 6.297924 8.876435 7.166749 8.411667 4.799432 0.000000 4.418929 10.630460 2.459703 2.788243 7.307456 2.083689 2.669086 4.254068 2.153331 3.631081 1.088694 3.604255 3.437562 4.368018 4.278288 4.210713 5.507242 5.456344 5.989525 3.318351 3.878314 7.752535 9.122232 7.121520 9.851402 8.036139 9.357071 4.423382 1.781434 0.000000 5.005095 12.916479 2.853725 2.064954 8.254159 5.213117 5.778917 7.297252 3.017075 2.188003 3.859089 1.094826 4.234360 2.669472 5.037974 5.068306 6.336891 6.363307 6.903551 6.261820 6.978649 9.169347 10.430744 9.066327 11.480662 10.258486 11.392352 3.047920 4.075570 3.671481 0.000000 4.383969 12.297117 3.212829 2.071696 7.217963 5.580848 6.227431 7.394808 3.094402 2.201405 4.384106 1.092478 3.694028 3.181956 4.267261 4.487618 5.389208 5.569460 5.955366 6.387521 7.246546 8.268655 9.422943 8.416441 10.574521 9.689620 10.683604 2.382308 4.526695 4.615715 1.786696 0.000000 7.032733 12.937563 2.689721 4.408245 7.987342 5.668875 5.363666 7.304730 4.036144 2.154238 5.023935 3.514008 4.742977 1.091570 6.077928 4.497779 6.989552 5.656276 6.803899 6.840756 6.444983 9.007056 10.283309 8.964119 11.392828 10.221325 11.355274 2.487334 5.901140 4.756497 3.716220 4.100887 0.000000 6.981554 13.820307 3.359319 4.177275 8.600712 6.516062 6.536155 8.341623 4.389718 2.151095 5.548812 2.873505 5.184882 1.093410 6.327503 5.275985 7.335353 6.442489 7.383259 7.651714 7.677141 9.716819 10.944932 9.801021 12.125271 11.106460 12.188383 2.511920 6.191171 5.318365 2.886453 3.135701 1.771446 0.000000 6.722623 13.485516 2.649670 3.767399 8.786709 5.504873 5.464189 7.475116 3.788034 2.151507 4.524500 2.819029 4.961480 1.092439 6.193897 5.193862 7.348944 6.521163 7.481999 6.775593 6.718024 9.724300 11.046732 9.553784 12.100169 10.757380 11.959249 3.066408 5.236060 4.012481 2.510287 3.603650 1.773911 1.778024 0.000000 4.902408 9.307970 2.320046 3.853800 4.528323 3.485012 3.246293 4.342289 2.670417 2.984864 3.600898 4.075616 2.131479 3.913407 3.366154 1.081637 3.852765 2.144420 3.374810 4.129548 3.796265 5.412878 6.725361 5.331748 7.771729 6.605800 7.710367 2.624289 4.461060 4.092418 4.927894 4.584530 3.652277 4.699296 4.544063 0.000000 2.800203 6.586878 5.844436 5.120079 2.633298 5.002902 5.832433 4.845412 4.739452 6.273421 5.193665 6.120557 3.417319 7.755044 2.153512 3.853406 1.081715 3.392339 2.146937 4.336584 5.695668 2.990569 3.877995 3.318491 4.816250 4.375949 5.013505 5.832813 5.002969 6.275085 7.077741 6.069856 8.017239 8.262223 8.295479 4.934052 0.000000 5.621929 7.652402 4.747614 5.754551 2.610261 4.924049 4.704068 4.685355 4.680937 5.231236 5.461326 6.135859 3.423564 6.213849 3.861589 2.162213 3.390399 1.082456 2.139296 4.899762 4.535461 3.542667 4.671481 3.858815 5.788135 5.157454 5.981284 4.540439 6.096259 6.200001 7.125210 6.356713 5.871831 6.823161 6.968562 2.493550 4.277549 0.000000 3.087851 7.163045 4.820638 4.468900 5.186875 2.138869 3.240054 2.148606 3.689175 5.943362 2.844875 5.817256 3.385158 7.205493 3.027725 4.132525 3.536175 4.529496 4.244305 1.079092 3.155087 5.061962 6.273852 4.165509 6.696121 4.777206 6.037567 6.131582 2.569912 3.749038 6.385955 6.390955 7.457815 8.066088 7.272926 4.766770 3.844926 5.383329 0.000000 6.587593 7.720044 5.131117 6.472222 5.981776 3.132265 2.100670 2.154690 5.083557 6.477097 4.470488 7.262320 4.861502 7.156910 5.500175 4.396718 5.712369 4.649055 5.296143 3.137362 1.079168 5.870555 7.105853 4.863676 7.468180 5.382645 6.702290 6.606603 5.195861 4.753289 7.793319 8.071023 6.802988 8.194922 7.248873 4.234156 6.465378 4.720458 4.167215 0.000000 6.972614 4.888634 8.886098 8.875061 2.550676 8.038893 8.318800 6.949682 8.181643 9.296671 8.688126 9.619238 6.659678 10.579646 5.903491 6.203326 4.519836 4.910680 3.886746 7.212990 7.672161 2.141437 1.082898 3.396485 2.158368 3.872977 3.393835 8.560796 8.780796 9.710249 10.673455 9.518077 10.486734 11.050034 11.321645 7.053210 4.183446 4.895368 7.056192 7.926948 0.000000 4.824934 4.870541 5.987972 6.312650 2.728460 4.117643 4.326091 2.658983 5.240531 6.951652 5.156686 7.341251 4.058939 8.190596 3.675109 3.775039 2.956720 3.084135 2.573717 3.153851 3.513318 2.167895 3.412390 1.082665 3.879788 2.139851 3.382941 6.647095 5.368085 6.087583 8.211778 7.710100 8.098839 8.987855 8.620814 4.511453 3.261050 3.459396 3.307712 3.916834 4.299035 0.000000 8.310157 2.865142 10.544986 10.526969 4.509892 9.021837 9.278081 7.455860 9.742786 11.184829 9.904984 11.465145 8.311725 12.487305 7.480149 7.946439 6.160720 6.725913 5.708506 7.940756 8.363963 3.393555 2.151860 3.879629 1.082365 3.399237 2.150543 10.580810 9.906699 10.917575 12.461048 11.487920 12.377979 13.078570 13.115939 8.776349 5.669817 6.704983 7.724049 8.507683 2.497112 4.962074 0.000000 6.579982 2.874168 8.219799 8.445340 4.583969 5.783980 5.946111 3.776123 7.413785 9.292625 6.987955 9.598515 6.385381 10.506233 5.848416 6.205324 5.091100 5.502810 4.876682 4.559280 4.826900 3.388330 3.872612 2.146874 3.402450 1.082367 2.152339 9.066465 7.033790 7.845709 10.395581 10.004051 10.400056 11.354567 10.838157 6.870201 4.995727 5.712027 4.540610 4.979703 4.955320 2.455429 4.293353 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3539029 0.0868294 0.0820753 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= 1.07D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 8.60D-07 NBFU= 1216 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= 1345 1345 1345 1345 1345 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94803971541 -2045.03343171493 -0.085391999519 -2045.03312329857 0.000308416362 -2045.03403962840 -0.000916329835 -2045.03408716416 -0.000047535757 -2045.03410136821 -0.000014204052 -2045.03410287752 -0.000001509315 -2045.03410298408 -0.000000106553 -2045.03410300746 -0.000000023387 -2045.03410300881 -0.000000001346 -2045.03410300929 -0.000000000477 -2045.03410300886 0.000000000431 -2045.03410301 12 2.037830669935e+03 -1.041974112791e+04 3.531127145625e+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. PT60908.400S Mon Jul 19 19:43:38 2021 GINC-DEPAZ07 PAULAPLA 19-Jul-2021 0 Single Point difenoconazole_RS CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.034103 RMSD=6.492e-09 Dipole=1.8014958,1.1051146,-0.157922 Quadrupole=2.1949005,-3.2833334,1.0884329,-0.0963681,-0.2894586,-3.3458924 PG=C01 [X(C19H17Cl2N3O3)] 0 1.0353189661 1.2108902448 2.6957363786 0 -6.6581480997 -1.6053011955 -0.1786322284 0 4.0826508469 -0.1207488482 -0.4504085593 0 3.8226499758 0.9091693454 1.5456450675 0 -1.9162125606 1.7057788941 -1.4068852703 0 1.878415599 -2.0882462714 0.6995823926 0 2.055265107 -2.731977372 -0.4842532917 0 -0.1243399448 -2.7837672049 0.1306908447 0 3.1681095171 0.0590760991 0.6058413819 0 4.8012054713 1.1188275599 -0.576910524 0 2.9374497526 -1.3040939763 1.3050831956 0 4.9150174794 1.5629143941 0.8871288547 0 1.8440134107 0.6536628264 0.1007456741 0 6.1102497432 0.8698813197 -1.2944978297 0 0.8312993135 1.1290631197 0.9449939937 0 1.553395776 0.5717737296 -1.2642505075 0 -0.4159303022 1.4956322928 0.453718457 0 0.3132717463 0.9321317762 -1.778587643 0 -0.6729715705 1.3737491286 -0.9081187076 0 0.5696620567 -2.1238031317 1.0398263907 0 0.8314802775 -3.1357537047 -0.7774958734 0 -2.9860357148 0.889245354 -1.0771567683 0 -4.2545177112 1.4462857752 -1.2282461171 0 -2.8337429754 -0.432841514 -0.6597587873 0 -5.3828160603 0.6803343092 -0.9562421807 0 -3.9658702382 -1.1971787516 -0.3830899416 0 -5.2295589903 -0.637398244 -0.5316430194 0 4.1826086594 1.8324603876 -1.1369435646 0 2.6630024422 -1.1069378089 2.3394453022 0 3.8698471478 -1.8650817782 1.2706835785 0 5.8529579039 1.2239960618 1.3388430905 0 4.8199596992 2.6442698484 1.0101804896 0 5.9284030273 0.5007648731 -2.3055414473 0 6.6839036342 1.7980373895 -1.3651566934 0 6.7030690832 0.1285580397 -0.7537308194 0 2.3117134716 0.167651332 -1.9211971555 0 -1.1948886226 1.8366914829 1.1223066212 0 0.0901160492 0.8383010774 -2.8336266735 0 0.1858556396 -1.6586039439 1.9346572121 0 0.6196553838 -3.705525789 -1.6691757116 0 -4.3437544763 2.4741604164 -1.5571523386 0 -1.8556594318 -0.8838916586 -0.5498948691 0 -6.3728214543 1.1032857758 -1.0681167198 0 -3.8538883028 -2.2240499668 -0.0598044747