Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization imazalil CONF74 gas EM64L-G16RevC.01 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 77 77 518 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C14H14Cl2N2O)] C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873898/Gau-6925.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873898/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF74/opt-b3lyp-po #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 imazalil CONF74 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7359 1.7245 1.4004 1.3996 1.4371 1.3702 1.3572 1.3019 1.3634 1.5389 1.5069 1.099 1.0927 1.0898 1.3904 1.3913 1.3857 1.383 1.0803 1.3632 1.077 1.0797 1.4915 1.1008 1.1016 1.3835 1.0805 1.3847 1.0806 1.0783 1.3249 1.0853 1.0809 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 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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.9568 126.5817 126.6094 106.515 105.4173 110.3555 108.7923 110.6527 110.4465 107.4555 109.1281 112.2392 109.0829 109.0447 109.8678 109.8575 106.5821 121.8402 120.777 117.2965 120.3946 117.3558 122.2494 121.7183 119.3607 118.9195 105.5147 122.1713 132.3139 112.1113 122.1297 125.7564 110.9183 110.5466 111.7405 109.4646 108.232 105.7757 118.6975 120.464 120.8385 119.3021 120.2925 120.4046 119.2659 120.0001 120.7339 110.4363 121.7293 127.8332 126.1152 114.1675 119.7169 120.6141 122.6913 116.6943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -86.1192 152.56 32.6814 167.6693 -70.7138 46.8048 -93.4851 144.5116 28.4784 79.4364 -42.5669 -158.6001 174.701 -5.2065 0.623 -179.2845 -174.846 5.7015 -0.7702 179.7773 0.5708 179.9995 -0.1521 -179.7923 -62.99 58.5652 175.5107 57.3426 178.8979 -64.1567 176.2782 -62.1665 54.7789 -158.741 24.7296 79.9939 -96.5355 -37.9202 145.5504 2.6172 -177.2287 179.2619 -0.584 176.9968 -2.5582 0.3144 -179.2406 -179.3863 0.6883 0.4641 -179.4614 0.0636 -179.5929 179.6205 -0.0359 -0.3038 179.3088 179.5903 -0.7971 -3.3438 176.9033 -125.5926 54.6544 119.572 -60.1809 179.8391 -0.0604 -0.2357 179.8647 179.9056 -0.1957 -0.4384 179.4604 -179.7963 0.4106 -0.0558 -179.8489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 537 A 518 A 830 537 1683.3461086937 33 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= 518 RedAO= T EigKep= 1.19D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.49D-07 NBFU= 516 Berny optimization. local minimum Step number 10 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00302 0.00740 0.00864 0.01226 0.01555 0.01608 0.01761 0.01821 0.02228 0.02265 0.02279 0.02290 0.02300 0.02301 0.02304 0.02321 0.02451 0.02478 0.02513 0.03083 0.03108 0.03888 0.04476 0.05277 0.05378 0.05445 0.05844 0.06353 0.07386 0.08102 0.09651 0.11613 0.12921 0.14039 0.14960 0.15811 0.15997 0.16000 0.16001 0.16001 0.16002 0.16025 0.16130 0.17697 0.19903 0.21339 0.21760 0.22256 0.22431 0.23102 0.23383 0.23801 0.24500 0.24657 0.24894 0.25075 0.25340 0.27051 0.29038 0.31200 0.32445 0.32939 0.33514 0.33599 0.33751 0.34432 0.34528 0.34957 0.35375 0.35882 0.35905 0.35934 0.35975 0.36001 0.36143 0.36270 0.36480 0.40156 0.41915 0.43619 0.45233 0.45496 0.45786 0.47212 0.47931 0.48267 0.48809 0.51701 0.51939 0.55815 0.60766 0.65264 -4.43708050e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.34079 3.31769 2.68453 2.68028 2.74258 2.61369 2.58854 2.48342 2.60342 2.92629 2.86085 2.07270 2.06446 2.06009 2.63987 2.64127 2.62935 2.62552 2.04322 2.58943 2.03576 2.03867 2.83162 2.08175 2.08273 2.62628 2.04271 2.62797 2.04435 2.03866 2.51239 2.05547 2.04757 2.04662 2.00587 2.20650 2.21101 1.85869 1.84021 1.91428 1.89775 1.92236 1.93868 1.88155 1.90932 1.95901 1.90243 1.89818 1.90451 1.91831 1.87968 2.13202 2.10070 2.04861 2.10371 2.04494 2.13453 2.12472 2.06667 2.09177 1.84425 2.12350 2.31542 1.95426 2.12435 2.20452 1.92885 1.91692 1.93609 1.92062 1.90017 1.85997 2.06649 2.10539 2.11130 2.07717 2.10694 2.09904 2.07728 2.09110 2.11481 1.92727 2.12215 2.23375 2.18772 1.99402 2.10143 2.11215 2.11888 2.05215 -1.53120 2.62892 0.53694 2.92778 -1.23312 0.81847 -1.69407 2.47719 0.43235 1.30345 -0.80847 -2.85332 3.03267 -0.10423 0.01145 -3.12545 -3.03356 0.09837 -0.01275 3.11918 0.00837 -3.12303 -0.00071 -3.13772 -1.13595 0.97478 3.03234 0.96237 3.07310 -1.15252 3.05400 -1.11846 0.93911 -2.80541 0.40332 1.36967 -1.70478 -0.70534 2.50339 0.05041 -3.08617 3.12676 -0.00981 3.08210 -0.05249 0.00452 -3.13008 -3.12682 0.01366 0.00992 -3.13279 0.00040 -3.13266 3.13490 0.00184 -0.00686 3.12978 3.12930 -0.01724 -0.06441 3.08297 -2.18451 0.96287 2.06614 -1.06966 3.13638 -0.00461 -0.00409 3.13811 -3.14137 -0.00039 -0.00827 3.13271 -3.13522 0.00856 0.00025 -3.13916 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00006 -0.00006 0.00003 -0.00000 0.00004 0.00006 0.00002 0.00012 0.00002 0.00000 -0.00003 -0.00004 0.00002 -0.00004 -0.00006 -0.00003 -0.00002 -0.00005 -0.00001 -0.00002 0.00008 0.00000 0.00002 -0.00006 0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00004 0.00009 -0.00006 -0.00001 -0.00002 -0.00000 -0.00000 -0.00003 -0.00002 0.00005 0.00000 -0.00008 -0.00004 -0.00002 -0.00005 0.00005 0.00016 -0.00005 0.00001 0.00004 0.00004 0.00001 -0.00005 -0.00001 -0.00006 0.00007 0.00002 -0.00005 0.00002 -0.00001 -0.00003 0.00004 0.00004 0.00002 0.00002 -0.00000 -0.00002 -0.00007 0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00005 -0.00010 0.00002 0.00009 0.00005 -0.00011 0.00006 0.00034 0.00036 0.00037 0.00013 0.00017 0.00012 0.00004 0.00018 0.00003 0.00025 0.00039 0.00023 0.00012 0.00013 -0.00005 -0.00004 -0.00020 -0.00037 -0.00002 -0.00019 0.00008 0.00026 -0.00011 0.00002 0.00001 -0.00013 0.00007 -0.00001 -0.00015 0.00005 0.00002 -0.00012 0.00007 -0.00012 -0.00014 -0.00010 -0.00012 -0.00015 -0.00017 0.00003 -0.00002 0.00005 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00005 0.00000 0.00002 0.00010 -0.00004 0.00008 -0.00006 -0.00025 -0.00021 -0.00030 -0.00026 -0.00021 -0.00016 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00006 -0.00004 0.00005 0.00012 0.00001 0.00008 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00006 -0.00008 -0.00003 -0.00003 -0.00004 -0.00000 0.00000 0.00001 -0.00003 0.00003 0.00005 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00003 0.00004 0.00001 0.00002 0.00006 -0.00002 0.00000 -0.00001 -0.00000 -0.00003 0.00007 0.00000 0.00003 0.00006 -0.00006 -0.00010 0.00000 0.00003 -0.00003 -0.00004 -0.00000 0.00005 0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00005 0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00007 -0.00005 -0.00003 -0.00005 0.00007 -0.00002 -0.00002 -0.00003 0.00002 0.00007 0.00007 0.00013 -0.00006 -0.00018 -0.00008 0.00011 -0.00001 0.00010 0.00007 0.00013 -0.00007 -0.00002 -0.00009 0.00004 0.00005 0.00018 -0.00001 -0.00015 -0.00004 -0.00006 -0.00002 0.00007 -0.00005 -0.00001 0.00008 -0.00004 -0.00005 0.00003 -0.00009 0.00006 0.00007 0.00000 0.00002 0.00003 0.00005 0.00002 0.00007 0.00001 0.00006 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00006 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00007 0.00009 0.00001 0.00003 -0.00010 -0.00012 -0.00010 -0.00012 -0.00015 -0.00016 -0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00004 0.00005 0.00004 -0.00003 -0.00008 -0.00001 -0.00006 -0.00004 0.00001 -0.00004 -0.00006 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00009 -0.00001 0.00000 -0.00003 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00000 -0.00001 0.00006 -0.00002 -0.00002 -0.00003 0.00004 -0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00006 -0.00004 0.00004 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00005 -0.00002 -0.00002 0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00006 0.00001 -0.00005 0.00004 0.00032 0.00033 0.00039 0.00020 0.00024 0.00025 -0.00003 0.00000 -0.00005 0.00036 0.00038 0.00033 0.00019 0.00026 -0.00013 -0.00006 -0.00029 -0.00033 0.00004 -0.00000 0.00007 0.00011 -0.00015 -0.00004 -0.00000 -0.00006 0.00001 -0.00001 -0.00007 0.00001 -0.00003 -0.00009 -0.00001 -0.00006 -0.00007 -0.00010 -0.00010 -0.00012 -0.00012 0.00005 0.00005 0.00006 0.00006 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00018 0.00005 0.00010 -0.00002 -0.00035 -0.00032 -0.00040 -0.00038 -0.00036 -0.00033 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00005 -0.00001 0.00002 3.34075 3.31771 2.68448 2.68022 2.74260 2.61366 2.58851 2.48341 2.60341 2.92637 2.86084 2.07270 2.06443 2.06007 2.63987 2.64125 2.62933 2.62551 2.04322 2.58940 2.03577 2.03867 2.83166 2.08174 2.08272 2.62627 2.04271 2.62794 2.04435 2.03866 2.51239 2.05546 2.04756 2.04661 2.00587 2.20656 2.21099 1.85870 1.84021 1.91434 1.89773 1.92233 1.93866 1.88159 1.90930 1.95900 1.90238 1.89818 1.90452 1.91829 1.87975 2.13198 2.10074 2.04862 2.10371 2.04494 2.13452 2.12473 2.06664 2.09179 1.84425 2.12348 2.31544 1.95426 2.12435 2.20452 1.92886 1.91695 1.93610 1.92063 1.90012 1.85996 2.06648 2.10541 2.11130 2.07715 2.10697 2.09903 2.07727 2.09108 2.11483 1.92728 2.12215 2.23375 2.18769 1.99399 2.10149 2.11216 2.11883 2.05219 -1.53088 2.62926 0.53733 2.92798 -1.23288 0.81872 -1.69409 2.47719 0.43229 1.30381 -0.80809 -2.85299 3.03286 -0.10398 0.01132 -3.12551 -3.03385 0.09804 -0.01271 3.11918 0.00843 -3.12292 -0.00086 -3.13776 -1.13596 0.97472 3.03236 0.96236 3.07303 -1.15251 3.05397 -1.11855 0.93910 -2.80547 0.40325 1.36958 -1.70489 -0.70546 2.50326 0.05046 -3.08612 3.12683 -0.00975 3.08207 -0.05251 0.00448 -3.13010 -3.12686 0.01363 0.00988 -3.13282 0.00040 -3.13263 3.13488 0.00185 -0.00668 3.12983 3.12940 -0.01727 -0.06476 3.08265 -2.18492 0.96250 2.06579 -1.06998 3.13638 -0.00461 -0.00410 3.13809 -3.14135 -0.00036 -0.00828 3.13271 -3.13519 0.00861 0.00025 -3.13914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001214 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.999920e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7679 1.7556 1.4206 1.4183 1.4513 1.3831 1.3698 1.3142 1.3777 1.5485 1.5139 1.0968 1.0925 1.0902 1.397 1.3977 1.3914 1.3894 1.0812 1.3703 1.0773 1.0788 1.4984 1.1016 1.1021 1.3898 1.081 1.3907 1.0818 1.0788 1.3295 1.0877 1.0835 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.9276 126.4231 126.6817 106.4953 105.4363 109.6803 108.7331 110.143 111.0784 107.8049 109.396 112.243 109.001 108.7577 109.1202 109.911 107.6979 122.156 120.3611 117.3766 120.5337 117.1664 122.2993 121.7377 118.4113 119.8498 105.6677 121.6677 132.6639 111.9711 121.7164 126.3099 110.5151 109.8316 110.9297 110.0433 108.8715 106.5687 118.4013 120.6301 120.9686 119.0132 120.7187 120.2663 119.0195 119.8111 121.1694 110.4245 121.5903 127.9845 125.347 114.2489 120.4032 121.0175 121.4028 117.5796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 -87.7314 150.6262 30.7644 167.7493 -70.6527 46.8951 -97.0628 141.9327 24.7716 74.6824 -46.3221 -163.4831 173.759 -5.9721 0.656 -179.0751 -173.8105 5.6359 -0.7307 178.7157 0.4793 -178.9362 -0.0408 -179.7782 -65.0853 55.8507 173.7406 55.1399 176.0758 -66.0343 174.9813 -64.0828 53.8071 -160.7384 23.1084 78.4764 -97.6768 -40.4132 143.4335 2.8881 -176.8243 179.1504 -0.562 176.5916 -3.0075 0.2588 -179.3404 -179.1534 0.7826 0.5682 -179.4958 0.0229 -179.4879 179.6164 0.1056 -0.393 179.3233 179.2958 -0.988 -3.6905 176.6414 -125.1634 55.1685 118.3814 -61.2868 179.7014 -0.2639 -0.2344 179.8003 -179.9871 -0.0221 -0.474 179.491 -179.6347 0.4903 0.0145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0398063786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.347023 0.000000 4.397559 6.618619 0.000000 4.465316 6.485789 2.917507 0.000000 6.511877 7.153236 4.177401 2.206191 0.000000 3.072044 6.022480 1.400422 2.471394 4.314614 0.000000 3.489930 6.674692 2.414304 1.437125 3.587562 1.538945 0.000000 2.718318 4.516711 2.364638 2.923071 4.508068 1.506892 2.501858 0.000000 1.735941 3.969995 3.649140 3.804015 5.519404 2.532730 3.255776 1.390435 0.000000 3.990275 3.979405 2.726955 3.262399 4.160641 2.520318 3.390932 1.391294 2.375566 0.000000 4.647719 5.813777 3.992201 1.370184 2.239436 3.387338 2.507949 3.252221 3.821089 3.356719 0.000000 5.718741 7.221447 3.111800 1.357249 1.301896 3.263464 2.496776 3.808431 4.909087 3.773358 2.185594 0.000000 5.129312 7.924073 1.399579 3.865310 5.086529 2.360929 3.134659 3.604254 4.742335 4.096687 5.111222 3.901367 0.000000 2.672877 2.687140 4.774402 4.745436 6.145409 3.816219 4.480094 2.430967 1.385677 2.768658 4.415126 5.784190 5.959562 0.000000 4.492017 2.697960 4.097996 4.309115 4.935652 3.801477 4.573192 2.423140 2.756684 1.382999 4.005079 4.836405 5.448846 2.406169 0.000000 3.962523 1.724470 4.938855 4.943784 5.877812 4.298143 5.011477 2.792248 2.382322 2.388409 4.484028 5.739364 6.241410 1.383543 1.384682 0.000000 5.950719 6.287663 4.607721 2.176008 1.363382 4.361469 3.576422 4.212618 4.942414 3.910988 1.363216 2.120729 5.707781 5.378294 4.426582 5.135989 0.000000 6.563824 8.770082 2.381990 4.656287 5.287134 3.657107 4.283629 4.729349 5.991299 4.861864 5.889192 4.249679 1.491469 7.100911 6.161243 7.159334 6.181236 0.000000 7.177328 8.581631 2.783057 4.713033 4.800603 4.161497 4.729248 4.955294 6.315285 4.717982 5.793332 4.020985 2.511830 7.264750 5.905877 7.075359 5.808999 1.324910 0.000000 2.672089 6.488539 2.062677 3.387056 5.351784 1.098997 2.142617 2.136315 2.702057 3.347365 4.296749 4.238651 2.475606 4.062264 4.517937 4.791849 5.373467 3.943175 4.717360 0.000000 4.214562 7.748628 2.668361 2.070259 3.943706 2.169143 1.092651 3.447960 4.228751 4.316602 3.308177 2.715823 2.892171 5.511773 5.573777 6.069563 4.204488 3.960261 4.574970 2.483231 0.000000 2.883195 6.580308 3.346633 2.067637 4.254584 2.166895 1.089809 2.777472 3.045986 3.856090 2.662288 3.333059 4.034733 4.229526 4.845914 4.990373 3.935841 5.291100 5.800750 2.433606 1.749640 0.000000 4.855723 4.825045 2.381624 3.191669 3.668491 2.715572 3.517248 2.139339 3.359542 1.080342 3.492509 3.302685 3.706993 3.848917 2.127175 3.362801 3.753318 4.177590 3.818713 3.659854 4.276953 4.231988 0.000000 4.073950 5.329322 4.507728 2.146851 3.298064 3.612481 2.812153 3.225286 3.381429 3.524393 1.077047 3.213001 5.654095 3.833287 3.952202 4.087720 2.234997 6.607214 6.622565 4.362323 3.724351 2.556473 3.958800 0.000000 6.164931 7.983674 2.895074 2.136950 2.122120 3.396794 2.800617 4.245327 5.455358 4.266575 3.217261 1.079684 3.332560 6.449983 5.460668 6.437923 3.172765 3.436071 3.243551 4.261444 2.656110 3.781493 3.642305 4.197586 0.000000 5.006995 8.025323 2.062071 4.707301 6.089247 2.731181 3.776275 3.834852 4.784491 4.449907 5.885848 4.913942 1.100834 5.988363 5.717993 6.372962 6.599562 2.128505 3.237497 2.442430 3.595833 4.504586 4.222152 6.290077 4.416355 0.000000 5.149427 8.513855 2.077133 3.727363 5.109871 2.575525 2.848203 4.033168 5.051885 4.728149 5.060932 3.831807 1.101592 6.364336 6.102547 6.797205 5.731164 2.113305 3.192881 2.550612 2.253170 3.670697 4.422256 5.589533 3.211911 1.756338 0.000000 2.798607 2.839622 5.736261 5.594224 7.065318 4.678073 5.247409 3.405639 2.146096 3.849120 5.183315 6.715937 6.849794 1.080491 3.388511 2.148089 6.198852 8.060440 8.294691 4.761096 6.250333 4.815019 4.929399 4.443588 7.407198 6.797663 7.188180 0.000000 5.572511 2.849681 4.720697 4.924967 5.101544 4.661322 5.390202 3.398942 3.837245 2.141967 4.547447 5.213751 6.053339 3.385531 1.080594 2.144661 4.664777 6.549579 6.085905 5.448763 6.350163 5.757358 2.450530 4.619630 5.823554 6.378786 6.778711 4.282489 0.000000 6.664662 6.299935 5.595638 3.230232 2.137253 5.335410 4.598054 4.993968 5.587765 4.540621 2.196436 3.146613 6.740857 5.794708 4.769753 5.405235 1.078301 7.164752 6.691140 6.344949 5.259144 4.849332 4.431280 2.750245 4.160128 7.617834 6.802454 6.544973 4.845683 0.000000 7.276843 9.775058 3.347580 5.566406 6.216039 4.513161 5.082230 5.676598 6.873385 5.901258 6.850896 5.152733 2.174325 8.028769 7.199775 8.157323 7.159458 1.085280 2.087772 4.610665 4.591120 6.038009 5.249504 7.558614 4.250276 2.484079 2.499043 8.950070 7.600420 8.156677 0.000000 8.256298 9.455012 3.863719 5.644931 5.442698 5.241405 5.749886 6.008375 7.373444 5.675027 6.691595 4.800125 3.485100 8.281447 6.788840 8.012516 6.558852 2.093439 1.080945 5.778678 5.529311 6.830069 4.716380 7.573760 3.960312 4.121624 4.081635 9.321692 6.852771 7.379166 2.413405 0.000000 6.794478 7.697493 2.504620 4.127518 4.034132 3.811492 4.372359 4.348814 5.734768 3.893238 5.045899 3.414684 2.803421 6.565213 5.009622 6.245586 4.971091 2.114448 1.080948 4.564616 4.444863 5.434446 2.907452 5.885393 2.862950 3.598778 3.539447 7.625061 5.114647 5.793512 3.068777 1.840297 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4096712 0.2100663 0.1918335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.405447 0.000000 4.465528 6.667409 0.000000 4.455674 6.502825 2.952487 0.000000 6.476876 7.035508 4.200671 2.224947 0.000000 3.111009 6.067181 1.420591 2.491118 4.324498 0.000000 3.509601 6.732088 2.428513 1.451312 3.620056 1.548524 0.000000 2.754317 4.554857 2.385658 2.934762 4.467422 1.513899 2.525085 0.000000 1.767873 4.005216 3.684630 3.790950 5.447853 2.548442 3.274767 1.396961 0.000000 4.033548 4.015760 2.728364 3.293034 4.107611 2.526753 3.423610 1.397699 2.387626 0.000000 4.616342 5.884900 4.082764 1.383107 2.256809 3.443448 2.530406 3.322155 3.831208 3.487827 0.000000 5.702711 7.132635 3.096362 1.369794 1.314171 3.253393 2.521464 3.753968 4.846588 3.695610 2.205718 0.000000 5.206219 7.979734 1.418344 3.942833 5.186214 2.393370 3.175349 3.632732 4.786839 4.106129 5.224457 3.970486 0.000000 2.703241 2.716804 4.809908 4.731835 6.043140 3.836137 4.506276 2.442272 1.391390 2.783941 4.429536 5.701611 6.003596 0.000000 4.538744 2.728332 4.107562 4.328590 4.841758 3.815477 4.609952 2.434524 2.771555 1.389364 4.121887 4.738821 5.464686 2.421984 0.000000 3.998849 1.755648 4.958561 4.938450 5.759911 4.311742 5.039702 2.799218 2.388921 2.395513 4.541012 5.636164 6.268401 1.389768 1.390661 0.000000 5.903921 6.258766 4.684079 2.194142 1.377673 4.401913 3.606274 4.232662 4.904283 3.972494 1.370267 2.142154 5.830186 5.322808 4.455796 5.104118 0.000000 6.646315 8.825264 2.397212 4.733282 5.399624 3.691274 4.318815 4.762670 6.039768 4.874226 6.014210 4.317671 1.498430 7.148435 6.177133 7.188119 6.323225 0.000000 7.240374 8.623335 2.776468 4.749573 4.862785 4.174596 4.730753 4.973582 6.346005 4.719651 5.897027 4.022158 2.513546 7.296278 5.910827 7.091242 5.925676 1.329502 0.000000 2.738065 6.543493 2.072254 3.407456 5.369565 1.096824 2.153983 2.144245 2.734755 3.348026 4.339097 4.244428 2.485921 4.097950 4.531780 4.814354 5.407773 3.959502 4.719171 0.000000 4.265214 7.799801 2.644182 2.081399 3.988999 2.167867 1.092466 3.460748 4.257459 4.322118 3.320116 2.756542 2.901512 5.544418 5.588619 6.090318 4.234729 3.952749 4.523594 2.497828 0.000000 2.892300 6.672283 3.364056 2.076602 4.286139 2.176275 1.090152 2.818216 3.083188 3.914834 2.664295 3.363299 4.063325 4.281561 4.915906 5.051621 3.952254 5.317782 5.801783 2.441883 1.762387 0.000000 4.888526 4.871643 2.346842 3.237783 3.656324 2.701444 3.537072 2.135575 3.365722 1.081224 3.659518 3.234543 3.682765 3.865139 2.143539 3.377835 3.876948 4.158976 3.796848 3.631662 4.255632 4.274951 0.000000 4.043780 5.521011 4.617564 2.153598 3.316898 3.685546 2.823615 3.358522 3.453497 3.743401 1.077280 3.230837 5.763633 3.936048 4.186700 4.262901 2.244759 6.730376 6.737299 4.412650 3.716070 2.537471 4.190424 0.000000 6.148663 7.838446 2.798080 2.143348 2.137742 3.345119 2.816536 4.138645 5.363644 4.105152 3.234462 1.078818 3.354429 6.332239 5.285305 6.279027 3.195113 3.445099 3.146220 4.239420 2.707708 3.812887 3.457131 4.210809 0.000000 5.084240 8.046974 2.070123 4.769720 6.161515 2.750439 3.814752 3.836288 4.810959 4.421077 5.978454 4.963255 1.101614 6.009037 5.694718 6.367492 6.694284 2.142506 3.245982 2.452441 3.625826 4.532352 4.156447 6.383520 4.426507 0.000000 5.199443 8.566823 2.084037 3.811289 5.245640 2.592063 2.883700 4.051962 5.081469 4.739888 5.159398 3.947191 1.102131 6.396902 6.121048 6.819833 5.857727 2.127982 3.197570 2.539507 2.271878 3.683828 4.408374 5.662559 3.324502 1.766550 0.000000 2.823472 2.863058 5.777033 5.571520 6.952719 4.700800 5.271613 3.418259 2.153376 3.864882 5.167237 6.633378 6.900698 1.080958 3.403966 2.155453 6.115946 8.114586 8.330870 4.805647 6.289832 4.862859 4.946074 4.500124 7.299782 6.830685 7.225421 0.000000 5.620361 2.869830 4.728855 4.957699 5.013028 4.678808 5.433111 3.414146 3.853337 2.153197 4.691013 5.118172 6.066271 3.399912 1.081824 2.149611 4.724333 6.561174 6.089714 5.461928 6.364996 5.833859 2.480152 4.880593 5.636461 6.347945 6.799034 4.295597 0.000000 6.606851 6.278725 5.684680 3.249343 2.149173 5.382706 4.628475 5.027094 5.552854 4.629704 2.204781 3.167539 6.872137 5.741208 4.830370 5.388844 1.078813 7.322204 6.832523 6.382803 5.287861 4.864439 4.591516 2.764937 4.183184 7.719618 6.932308 6.453763 4.948651 0.000000 7.365976 9.826925 3.367926 5.659014 6.357677 4.553158 5.130678 5.711062 6.924949 5.911291 6.982511 5.253599 2.183386 8.077424 7.211751 8.184052 7.316255 1.087709 2.101045 4.632802 4.607281 6.073765 5.227845 7.679880 4.317441 2.505417 2.524856 9.007037 7.605657 8.327429 0.000000 8.322920 9.484384 3.859694 5.677070 5.499480 5.257012 5.752139 6.024435 7.402693 5.668986 6.789198 4.797849 3.494917 8.308437 6.782318 8.019572 6.670769 2.103864 1.083528 5.786937 5.481208 6.831598 4.688057 7.683216 3.871242 4.142620 4.098699 9.354217 6.841323 7.518158 2.438333 0.000000 6.814048 7.726084 2.456948 4.111148 4.034753 3.781439 4.324354 4.334769 5.729980 3.877491 5.115914 3.336365 2.776729 6.567865 5.003815 6.243334 5.050732 2.107372 1.083023 4.526413 4.340757 5.392830 2.879043 5.977551 2.648450 3.574721 3.508993 7.629430 5.119326 5.906927 3.073027 1.852990 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4003107 0.2081009 0.1915774 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= 533 532 533 533 533 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1668.1992615730 33 33 33 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 -0.0393771777 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1673.2096662832 33 33 33 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 -0.0399148922 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1672.3924170729 33 33 33 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 -0.0398379888 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1672.3208735945 33 33 33 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 -0.0397984844 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1672.4696148365 33 33 33 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 -0.0398015588 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1672.4764453326 33 33 33 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 -0.0397968319 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1672.4691724034 33 33 33 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 -0.0397911736 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1672.4943954787 33 33 33 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 -0.0397901379 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1672.5059768062 33 33 33 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 -0.0397898282 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= 518 RedAO= T EigKep= 1.27D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.82D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.78744652574 -1646.95393821688 -0.166491691140 -1647.23681791569 -0.282879698812 -1647.26053593322 -0.023718017534 -1647.27520230738 -0.014666374157 -1647.27600794287 -0.000805635493 -1647.27608735839 -0.000079415519 -1647.27609627336 -0.000008914963 -1647.27609730296 -0.000001029608 -1647.27609742948 -0.000000126515 -1647.27609743592 -0.000000006441 -1647.27609743659 -0.000000000673 -1647.27609743687 -0.000000000276 -1647.27609743691 -0.000000000037 -1647.27609743688 0.000000000024 -1647.27609743689 -0.000000000005 -1647.27609744 16 1.642532947481e+03 -7.244603282260e+03 2.271487935027e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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. 2.87782336e-01 -1.60266000e+00 -3.26581762e-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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003613382 0.001150949 -0.014122081 0.010652327 -0.009637197 0.002622833 0.002308026 -0.000717830 0.009541685 -0.000680553 0.002387143 -0.005202652 -0.004249245 -0.001413659 0.014502134 0.002699931 -0.003312287 -0.008607524 -0.003959326 0.001837090 -0.008146243 0.000043664 0.002110172 0.000594908 0.001913049 -0.001008592 0.004686959 -0.001322013 0.002136114 0.004801769 0.004094330 -0.009944994 -0.005781937 -0.005943715 0.015910194 0.001479076 -0.004056840 0.008929979 -0.002726069 0.002282663 -0.002562643 -0.004068756 0.000856098 0.000306752 0.005436909 -0.004833654 0.004024015 -0.001080128 0.002386915 -0.012803403 0.003505512 -0.000794905 0.002744036 -0.000859952 0.000564242 -0.001271470 0.004914019 -0.000024100 0.000479795 0.001213967 0.000297517 0.000914700 0.000936429 0.000645686 -0.000597271 -0.000409255 -0.001469604 0.001405523 -0.000573475 0.000207872 0.000412934 -0.000361997 0.000910210 0.000306133 -0.000658455 0.001636298 -0.000108850 -0.000834321 -0.000816608 -0.001350543 -0.000555840 0.000253233 -0.000267491 -0.000425869 0.000635596 -0.000558904 0.000824814 0.000139658 -0.000628254 0.000245337 -0.000619842 0.001634198 -0.000761419 -0.000667352 0.001368825 0.001501173 0.000523827 -0.001875163 -0.001631555 0.015910194 0.004403250 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.27900631687 -1647.27900836806 -0.000002051185 -1647.27900838783 -0.000000019774 -1647.27900839465 -0.000000006819 -1647.27900839556 -0.000000000911 -1647.27900839588 -0.000000000315 -1647.27900839595 -0.000000000072 -1647.27900839586 0.000000000089 -1647.27900839591 -0.000000000053 -1647.27900840 9 1.642011620945e+03 -7.222577946915e+03 2.260821130596e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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) PT51599.700S Sat Nov 20 13:29:22 2021 4.40265039e-01 -1.63712053e+00 -3.32472300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.2790084 3.948E-9 9.174E-6 -5.4718621,7.9014311,-2.429569,-5.3745402,8.1727567,1.432434 C01 [X(C14H14Cl2N2O1)] -0.0357024 1.1239493 -1.3114869 0.000004535 -0.000000026 0.000006095 0.000004307 -0.000005358 0.000003290 0.000001714 0.000007701 -0.000006496 0.000023900 -0.000008253 0.000026735 -0.000018695 -0.000000194 -0.000026029 0.000007077 0.000008252 0.000000647 -0.000024873 -0.000001976 -0.000017808 -0.000007842 0.000004066 0.000005674 -0.000000520 0.000003183 0.000005317 0.000004474 -0.000005118 -0.000006223 -0.000028070 0.000007322 0.000011496 0.000005364 -0.000019195 -0.000008808 0.000009298 -0.000015477 -0.000007192 0.000005717 -0.000008755 -0.000010083 0.000007906 -0.000008063 -0.000000589 -0.000022242 0.000021575 0.000003121 0.000018836 0.000014649 -0.000005822 -0.000002789 0.000008937 0.000011262 -0.000004458 -0.000003794 0.000006504 0.000006551 0.000001748 0.000003380 0.000005114 -0.000005027 0.000004026 0.000004554 0.000003304 0.000004583 -0.000001382 0.000000837 0.000000598 -0.000000274 0.000000459 -0.000003635 0.000001779 0.000002154 0.000000748 -0.000005317 -0.000000140 0.000000274 -0.000000051 0.000000567 0.000006909 0.000000089 0.000001454 0.000005309 -0.000000312 -0.000001806 -0.000002448 0.000000834 0.000000168 0.000000465 0.000005758 -0.000003112 -0.000003211 -0.000000858 -0.000001348 -0.000004501 -0.000000124 0.000001264 -0.000003588 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization imazalil CONF74 gas EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imazalil CONF74 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF74/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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7679 1.7556 1.4206 1.4183 1.4513 1.3831 1.3698 1.3142 1.3777 1.5485 1.5139 1.0968 1.0925 1.0902 1.397 1.3977 1.3914 1.3894 1.0812 1.3703 1.0773 1.0788 1.4984 1.1016 1.1021 1.3898 1.081 1.3907 1.0818 1.0788 1.3295 1.0877 1.0835 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.9276 126.4231 126.6817 106.4953 105.4363 109.6803 108.7331 110.143 111.0784 107.8049 109.396 112.243 109.001 108.7577 109.1202 109.911 107.6979 122.156 120.3611 117.3766 120.5337 117.1664 122.2993 121.7377 118.4113 119.8498 105.6677 121.6677 132.6639 111.9711 121.7164 126.3099 110.5151 109.8316 110.9297 110.0433 108.8715 106.5687 118.4013 120.6301 120.9686 119.0132 120.7187 120.2663 119.0195 119.8111 121.1694 110.4245 121.5903 127.9845 125.347 114.2489 120.4032 121.0175 121.4028 117.5796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -87.7314 150.6262 30.7644 167.7493 -70.6527 46.8951 -97.0628 141.9327 24.7716 74.6824 -46.3221 -163.4831 173.759 -5.9721 0.656 -179.0751 -173.8105 5.6359 -0.7307 178.7157 0.4793 -178.9362 -0.0408 -179.7782 -65.0853 55.8507 173.7406 55.1399 176.0758 -66.0343 174.9813 -64.0828 53.8071 -160.7384 23.1084 78.4764 -97.6768 -40.4132 143.4335 2.8881 -176.8243 179.1504 -0.562 176.5916 -3.0075 0.2588 -179.3404 -179.1534 0.7826 0.5682 -179.4958 0.0229 -179.4879 179.6164 0.1056 -0.393 179.3233 179.2958 -0.988 -3.6905 176.6414 -125.1634 55.1685 118.3814 -61.2868 179.7014 -0.2639 -0.2344 179.8003 -179.9871 -0.0221 -0.474 179.491 -179.6347 0.4903 0.0145 -179.8605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00240 0.00367 0.00389 0.00430 0.00618 0.00728 0.00904 0.01094 0.01426 0.01713 0.01745 0.01849 0.02003 0.02017 0.02337 0.02450 0.02539 0.02685 0.02981 0.03209 0.03278 0.04147 0.04394 0.05183 0.05216 0.05411 0.06073 0.06105 0.07041 0.07130 0.07197 0.08295 0.10105 0.10277 0.10334 0.10625 0.11334 0.11370 0.11688 0.11697 0.12036 0.12294 0.13278 0.14025 0.15248 0.16064 0.16889 0.17675 0.17952 0.18518 0.19513 0.20337 0.21067 0.22110 0.22906 0.23406 0.24227 0.24707 0.24904 0.25529 0.25877 0.29483 0.30557 0.30596 0.31540 0.32231 0.33164 0.33729 0.33980 0.34296 0.34936 0.35081 0.35841 0.35982 0.36256 0.36498 0.36853 0.36892 0.36912 0.37207 0.37283 0.38489 0.39941 0.40789 0.42444 0.43942 0.44452 0.46126 0.46506 0.49187 0.51067 0.57016 0.62851 Angle between quadratic step and forces= 70.44 degrees. 1 2 0.00052542 0.00000032 0.00000017 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 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 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 3.34079 3.31769 2.68453 2.68028 2.74258 2.61369 2.58854 2.48342 2.60342 2.92629 2.86085 2.07270 2.06446 2.06009 2.63987 2.64127 2.62935 2.62552 2.04322 2.58943 2.03576 2.03867 2.83162 2.08175 2.08273 2.62628 2.04271 2.62797 2.04435 2.03866 2.51239 2.05547 2.04757 2.04662 2.00587 2.20650 2.21101 1.85869 1.84021 1.91428 1.89775 1.92236 1.93868 1.88155 1.90932 1.95901 1.90243 1.89818 1.90451 1.91831 1.87968 2.13202 2.10070 2.04861 2.10371 2.04494 2.13453 2.12472 2.06667 2.09177 1.84425 2.12350 2.31542 1.95426 2.12435 2.20452 1.92885 1.91692 1.93609 1.92062 1.90017 1.85997 2.06649 2.10539 2.11130 2.07717 2.10694 2.09904 2.07728 2.09110 2.11481 1.92727 2.12215 2.23375 2.18772 1.99402 2.10143 2.11215 2.11888 2.05215 -1.53120 2.62892 0.53694 2.92778 -1.23312 0.81847 -1.69407 2.47719 0.43235 1.30345 -0.80847 -2.85332 3.03267 -0.10423 0.01145 -3.12545 -3.03356 0.09837 -0.01275 3.11918 0.00837 -3.12303 -0.00071 -3.13772 -1.13595 0.97478 3.03234 0.96237 3.07310 -1.15252 3.05400 -1.11846 0.93911 -2.80541 0.40332 1.36967 -1.70478 -0.70534 2.50339 0.05041 -3.08617 3.12676 -0.00981 3.08210 -0.05249 0.00452 -3.13008 -3.12682 0.01366 0.00992 -3.13279 0.00040 -3.13266 3.13490 0.00184 -0.00686 3.12978 3.12930 -0.01724 -0.06441 3.08297 -2.18451 0.96287 2.06614 -1.06966 3.13638 -0.00461 -0.00409 3.13811 -3.14137 -0.00039 -0.00827 3.13271 -3.13522 0.00856 0.00025 -3.13916 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 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0.00000 -0.00006 -0.00003 -0.00007 -0.00005 0.00009 0.00009 0.00007 0.00007 -0.00006 -0.00006 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00022 0.00013 0.00006 -0.00004 -0.00082 -0.00073 -0.00089 -0.00081 -0.00085 -0.00077 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00003 0.00003 0.00009 0.00013 -0.00000 0.00004 3.34077 3.31775 2.68449 2.68023 2.74260 2.61365 2.58848 2.48340 2.60340 2.92635 2.86084 2.07270 2.06443 2.06007 2.63988 2.64126 2.62935 2.62552 2.04322 2.58941 2.03577 2.03868 2.83165 2.08174 2.08272 2.62627 2.04270 2.62793 2.04434 2.03866 2.51239 2.05546 2.04756 2.04661 2.00587 2.20656 2.21101 1.85871 1.84022 1.91438 1.89771 1.92233 1.93859 1.88161 1.90932 1.95896 1.90240 1.89820 1.90458 1.91826 1.87972 2.13200 2.10073 2.04860 2.10372 2.04491 2.13454 2.12473 2.06665 2.09178 1.84425 2.12349 2.31544 1.95426 2.12437 2.20451 1.92885 1.91697 1.93610 1.92064 1.90008 1.85997 2.06645 2.10543 2.11130 2.07715 2.10697 2.09904 2.07726 2.09107 2.11486 1.92726 2.12215 2.23377 2.18770 1.99398 2.10149 2.11215 2.11884 2.05219 -1.53057 2.62963 0.53769 2.92834 -1.23249 0.81914 -1.69446 2.47675 0.43187 1.30387 -0.80810 -2.85298 3.03316 -0.10360 0.01127 -3.12549 -3.03417 0.09771 -0.01267 3.11921 0.00842 -3.12292 -0.00089 -3.13780 -1.13582 0.97490 3.03252 0.96246 3.07318 -1.15238 3.05407 -1.11840 0.93923 -2.80543 0.40332 1.36962 -1.70482 -0.70542 2.50333 0.05050 -3.08608 3.12683 -0.00974 3.08205 -0.05255 0.00448 -3.13012 -3.12686 0.01362 0.00987 -3.13282 0.00038 -3.13266 3.13489 0.00184 -0.00664 3.12991 3.12936 -0.01728 -0.06523 3.08225 -2.18541 0.96207 2.06529 -1.07042 3.13637 -0.00462 -0.00412 3.13809 -3.14132 -0.00035 -0.00824 3.13274 -3.13513 0.00869 0.00025 -3.13912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.002934 0.000525 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.126195e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1672.5059768062 33 33 33 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 -0.0397898282 0.000000 5.405447 0.000000 4.465528 6.667409 0.000000 4.455674 6.502825 2.952487 0.000000 6.476876 7.035508 4.200671 2.224947 0.000000 3.111009 6.067181 1.420591 2.491118 4.324498 0.000000 3.509601 6.732088 2.428513 1.451312 3.620056 1.548524 0.000000 2.754317 4.554857 2.385658 2.934762 4.467422 1.513899 2.525085 0.000000 1.767873 4.005216 3.684630 3.790950 5.447853 2.548442 3.274767 1.396961 0.000000 4.033548 4.015760 2.728364 3.293034 4.107611 2.526753 3.423610 1.397699 2.387626 0.000000 4.616342 5.884900 4.082764 1.383107 2.256809 3.443448 2.530406 3.322155 3.831208 3.487827 0.000000 5.702711 7.132635 3.096362 1.369794 1.314171 3.253393 2.521464 3.753968 4.846588 3.695610 2.205718 0.000000 5.206219 7.979734 1.418344 3.942833 5.186214 2.393370 3.175349 3.632732 4.786839 4.106129 5.224457 3.970486 0.000000 2.703241 2.716804 4.809908 4.731835 6.043140 3.836137 4.506276 2.442272 1.391390 2.783941 4.429536 5.701611 6.003596 0.000000 4.538744 2.728332 4.107562 4.328590 4.841758 3.815477 4.609952 2.434524 2.771555 1.389364 4.121887 4.738821 5.464686 2.421984 0.000000 3.998849 1.755648 4.958561 4.938450 5.759911 4.311742 5.039702 2.799218 2.388921 2.395513 4.541012 5.636164 6.268401 1.389768 1.390661 0.000000 5.903921 6.258766 4.684079 2.194142 1.377673 4.401913 3.606274 4.232662 4.904283 3.972494 1.370267 2.142154 5.830186 5.322808 4.455796 5.104118 0.000000 6.646315 8.825264 2.397212 4.733282 5.399624 3.691274 4.318815 4.762670 6.039768 4.874226 6.014210 4.317671 1.498430 7.148435 6.177133 7.188119 6.323225 0.000000 7.240374 8.623335 2.776468 4.749573 4.862785 4.174596 4.730753 4.973582 6.346005 4.719651 5.897027 4.022158 2.513546 7.296278 5.910827 7.091242 5.925676 1.329502 0.000000 2.738065 6.543493 2.072254 3.407456 5.369565 1.096824 2.153983 2.144245 2.734755 3.348026 4.339097 4.244428 2.485921 4.097950 4.531780 4.814354 5.407773 3.959502 4.719171 0.000000 4.265214 7.799801 2.644182 2.081399 3.988999 2.167867 1.092466 3.460748 4.257459 4.322118 3.320116 2.756542 2.901512 5.544418 5.588619 6.090318 4.234729 3.952749 4.523594 2.497828 0.000000 2.892300 6.672283 3.364056 2.076602 4.286139 2.176275 1.090152 2.818216 3.083188 3.914834 2.664295 3.363299 4.063325 4.281561 4.915906 5.051621 3.952254 5.317782 5.801783 2.441883 1.762387 0.000000 4.888526 4.871643 2.346842 3.237783 3.656324 2.701444 3.537072 2.135575 3.365722 1.081224 3.659518 3.234543 3.682765 3.865139 2.143539 3.377835 3.876948 4.158976 3.796848 3.631662 4.255632 4.274951 0.000000 4.043780 5.521011 4.617564 2.153598 3.316898 3.685546 2.823615 3.358522 3.453497 3.743401 1.077280 3.230837 5.763633 3.936048 4.186700 4.262901 2.244759 6.730376 6.737299 4.412650 3.716070 2.537471 4.190424 0.000000 6.148663 7.838446 2.798080 2.143348 2.137742 3.345119 2.816536 4.138645 5.363644 4.105152 3.234462 1.078818 3.354429 6.332239 5.285305 6.279027 3.195113 3.445099 3.146220 4.239420 2.707708 3.812887 3.457131 4.210809 0.000000 5.084240 8.046974 2.070123 4.769720 6.161515 2.750439 3.814752 3.836288 4.810959 4.421077 5.978454 4.963255 1.101614 6.009037 5.694718 6.367492 6.694284 2.142506 3.245982 2.452441 3.625826 4.532352 4.156447 6.383520 4.426507 0.000000 5.199443 8.566823 2.084037 3.811289 5.245640 2.592063 2.883700 4.051962 5.081469 4.739888 5.159398 3.947191 1.102131 6.396902 6.121048 6.819833 5.857727 2.127982 3.197570 2.539507 2.271878 3.683828 4.408374 5.662559 3.324502 1.766550 0.000000 2.823472 2.863058 5.777033 5.571520 6.952719 4.700800 5.271613 3.418259 2.153376 3.864882 5.167237 6.633378 6.900698 1.080958 3.403966 2.155453 6.115946 8.114586 8.330870 4.805647 6.289832 4.862859 4.946074 4.500124 7.299782 6.830685 7.225421 0.000000 5.620361 2.869830 4.728855 4.957699 5.013028 4.678808 5.433111 3.414146 3.853337 2.153197 4.691013 5.118172 6.066271 3.399912 1.081824 2.149611 4.724333 6.561174 6.089714 5.461928 6.364996 5.833859 2.480152 4.880593 5.636461 6.347945 6.799034 4.295597 0.000000 6.606851 6.278725 5.684680 3.249343 2.149173 5.382706 4.628475 5.027094 5.552854 4.629704 2.204781 3.167539 6.872137 5.741208 4.830370 5.388844 1.078813 7.322204 6.832523 6.382803 5.287861 4.864439 4.591516 2.764937 4.183184 7.719618 6.932308 6.453763 4.948651 0.000000 7.365976 9.826925 3.367926 5.659014 6.357677 4.553158 5.130678 5.711062 6.924949 5.911291 6.982511 5.253599 2.183386 8.077424 7.211751 8.184052 7.316255 1.087709 2.101045 4.632802 4.607281 6.073765 5.227845 7.679880 4.317441 2.505417 2.524856 9.007037 7.605657 8.327429 0.000000 8.322920 9.484384 3.859694 5.677070 5.499480 5.257012 5.752139 6.024435 7.402693 5.668986 6.789198 4.797849 3.494917 8.308437 6.782318 8.019572 6.670769 2.103864 1.083528 5.786937 5.481208 6.831598 4.688057 7.683216 3.871242 4.142620 4.098699 9.354217 6.841323 7.518158 2.438333 0.000000 6.814048 7.726084 2.456948 4.111148 4.034753 3.781439 4.324354 4.334769 5.729980 3.877491 5.115914 3.336365 2.776729 6.567865 5.003815 6.243334 5.050732 2.107372 1.083023 4.526413 4.340757 5.392830 2.879043 5.977551 2.648450 3.574721 3.508993 7.629430 5.119326 5.906927 3.073027 1.852990 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4003107 0.2081009 0.1915774 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= 518 RedAO= T EigKep= 1.27D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.82D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.27900839571 -1647.27900840 1 1.642011621280e+03 -7.222577947666e+03 2.260821131012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10178 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 99 IRICut= 247 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.37% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.22D+02 6.33D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 5.41D+01 1.22D+00. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 5.08D-01 6.70D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 2.66D-03 6.02D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 7.29D-06 2.86D-04. 94 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 1.30D-08 1.15D-05. 42 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.98D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.47D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 634 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.573 -11.086 195.889 4.921 29.032 171.704 333.949 -18.443 313.062 12.796 71.971 273.428 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56432.300S Sat Nov 20 14:28:12 2021 4.40265053e-01 -1.63712068e+00 -3.32472445e-01 2.35573307e+02 -1.10863407e+01 1.95888896e+02 4.92071098e+00 2.90318326e+01 1.71704244e+02 -4.6001 -2.6402 0.0015 0.0015 0.0021 1.3298 23.1530 31.5506 36.5668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1518 31.5498 36.5609 50.2772 61.6514 74.1081 103.6899 120.0671 170.4664 172.2981 178.5038 187.9206 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EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF74/opt-b3lyp #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 imazalil CONF74 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1672.5059768062 33 33 33 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 -0.0397898282 0.000000 5.405447 0.000000 4.465528 6.667409 0.000000 4.455674 6.502825 2.952487 0.000000 6.476876 7.035508 4.200671 2.224947 0.000000 3.111009 6.067181 1.420591 2.491118 4.324498 0.000000 3.509601 6.732088 2.428513 1.451312 3.620056 1.548524 0.000000 2.754317 4.554857 2.385658 2.934762 4.467422 1.513899 2.525085 0.000000 1.767873 4.005216 3.684630 3.790950 5.447853 2.548442 3.274767 1.396961 0.000000 4.033548 4.015760 2.728364 3.293034 4.107611 2.526753 3.423610 1.397699 2.387626 0.000000 4.616342 5.884900 4.082764 1.383107 2.256809 3.443448 2.530406 3.322155 3.831208 3.487827 0.000000 5.702711 7.132635 3.096362 1.369794 1.314171 3.253393 2.521464 3.753968 4.846588 3.695610 2.205718 0.000000 5.206219 7.979734 1.418344 3.942833 5.186214 2.393370 3.175349 3.632732 4.786839 4.106129 5.224457 3.970486 0.000000 2.703241 2.716804 4.809908 4.731835 6.043140 3.836137 4.506276 2.442272 1.391390 2.783941 4.429536 5.701611 6.003596 0.000000 4.538744 2.728332 4.107562 4.328590 4.841758 3.815477 4.609952 2.434524 2.771555 1.389364 4.121887 4.738821 5.464686 2.421984 0.000000 3.998849 1.755648 4.958561 4.938450 5.759911 4.311742 5.039702 2.799218 2.388921 2.395513 4.541012 5.636164 6.268401 1.389768 1.390661 0.000000 5.903921 6.258766 4.684079 2.194142 1.377673 4.401913 3.606274 4.232662 4.904283 3.972494 1.370267 2.142154 5.830186 5.322808 4.455796 5.104118 0.000000 6.646315 8.825264 2.397212 4.733282 5.399624 3.691274 4.318815 4.762670 6.039768 4.874226 6.014210 4.317671 1.498430 7.148435 6.177133 7.188119 6.323225 0.000000 7.240374 8.623335 2.776468 4.749573 4.862785 4.174596 4.730753 4.973582 6.346005 4.719651 5.897027 4.022158 2.513546 7.296278 5.910827 7.091242 5.925676 1.329502 0.000000 2.738065 6.543493 2.072254 3.407456 5.369565 1.096824 2.153983 2.144245 2.734755 3.348026 4.339097 4.244428 2.485921 4.097950 4.531780 4.814354 5.407773 3.959502 4.719171 0.000000 4.265214 7.799801 2.644182 2.081399 3.988999 2.167867 1.092466 3.460748 4.257459 4.322118 3.320116 2.756542 2.901512 5.544418 5.588619 6.090318 4.234729 3.952749 4.523594 2.497828 0.000000 2.892300 6.672283 3.364056 2.076602 4.286139 2.176275 1.090152 2.818216 3.083188 3.914834 2.664295 3.363299 4.063325 4.281561 4.915906 5.051621 3.952254 5.317782 5.801783 2.441883 1.762387 0.000000 4.888526 4.871643 2.346842 3.237783 3.656324 2.701444 3.537072 2.135575 3.365722 1.081224 3.659518 3.234543 3.682765 3.865139 2.143539 3.377835 3.876948 4.158976 3.796848 3.631662 4.255632 4.274951 0.000000 4.043780 5.521011 4.617564 2.153598 3.316898 3.685546 2.823615 3.358522 3.453497 3.743401 1.077280 3.230837 5.763633 3.936048 4.186700 4.262901 2.244759 6.730376 6.737299 4.412650 3.716070 2.537471 4.190424 0.000000 6.148663 7.838446 2.798080 2.143348 2.137742 3.345119 2.816536 4.138645 5.363644 4.105152 3.234462 1.078818 3.354429 6.332239 5.285305 6.279027 3.195113 3.445099 3.146220 4.239420 2.707708 3.812887 3.457131 4.210809 0.000000 5.084240 8.046974 2.070123 4.769720 6.161515 2.750439 3.814752 3.836288 4.810959 4.421077 5.978454 4.963255 1.101614 6.009037 5.694718 6.367492 6.694284 2.142506 3.245982 2.452441 3.625826 4.532352 4.156447 6.383520 4.426507 0.000000 5.199443 8.566823 2.084037 3.811289 5.245640 2.592063 2.883700 4.051962 5.081469 4.739888 5.159398 3.947191 1.102131 6.396902 6.121048 6.819833 5.857727 2.127982 3.197570 2.539507 2.271878 3.683828 4.408374 5.662559 3.324502 1.766550 0.000000 2.823472 2.863058 5.777033 5.571520 6.952719 4.700800 5.271613 3.418259 2.153376 3.864882 5.167237 6.633378 6.900698 1.080958 3.403966 2.155453 6.115946 8.114586 8.330870 4.805647 6.289832 4.862859 4.946074 4.500124 7.299782 6.830685 7.225421 0.000000 5.620361 2.869830 4.728855 4.957699 5.013028 4.678808 5.433111 3.414146 3.853337 2.153197 4.691013 5.118172 6.066271 3.399912 1.081824 2.149611 4.724333 6.561174 6.089714 5.461928 6.364996 5.833859 2.480152 4.880593 5.636461 6.347945 6.799034 4.295597 0.000000 6.606851 6.278725 5.684680 3.249343 2.149173 5.382706 4.628475 5.027094 5.552854 4.629704 2.204781 3.167539 6.872137 5.741208 4.830370 5.388844 1.078813 7.322204 6.832523 6.382803 5.287861 4.864439 4.591516 2.764937 4.183184 7.719618 6.932308 6.453763 4.948651 0.000000 7.365976 9.826925 3.367926 5.659014 6.357677 4.553158 5.130678 5.711062 6.924949 5.911291 6.982511 5.253599 2.183386 8.077424 7.211751 8.184052 7.316255 1.087709 2.101045 4.632802 4.607281 6.073765 5.227845 7.679880 4.317441 2.505417 2.524856 9.007037 7.605657 8.327429 0.000000 8.322920 9.484384 3.859694 5.677070 5.499480 5.257012 5.752139 6.024435 7.402693 5.668986 6.789198 4.797849 3.494917 8.308437 6.782318 8.019572 6.670769 2.103864 1.083528 5.786937 5.481208 6.831598 4.688057 7.683216 3.871242 4.142620 4.098699 9.354217 6.841323 7.518158 2.438333 0.000000 6.814048 7.726084 2.456948 4.111148 4.034753 3.781439 4.324354 4.334769 5.729980 3.877491 5.115914 3.336365 2.776729 6.567865 5.003815 6.243334 5.050732 2.107372 1.083023 4.526413 4.340757 5.392830 2.879043 5.977551 2.648450 3.574721 3.508993 7.629430 5.119326 5.906927 3.073027 1.852990 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4003107 0.2081009 0.1915774 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= 518 RedAO= T EigKep= 1.27D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.82D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.27900839586 -1647.27900840 1 1.642011621202e+03 -7.222577948618e+03 2.260821132042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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. PT420.300S Sat Nov 20 14:28:39 2021 GINC-BELVIS27 PAULAPLA 20-Nov-2021 0 Wavefunction imazalil CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2790084 RMSD=6.042e-09 Dipole=-0.0357023,1.1239495,-1.3114868 Quadrupole=-5.4718612,7.9014312,-2.4295699,-5.3745414,8.1727608,1.4324352 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5641030956 -0.262135766 -3.1820510704 0 3.8135249904 -2.6971740863 0.3859595138 0 -0.744014083 2.1690151359 0.3278308683 0 -2.2559817172 -0.3661996183 0.2660389351 0 -2.7025511384 -0.9357151321 2.3699917646 0 -0.6536315704 1.2480486162 -0.7500056639 0 -1.9872976189 0.4731433292 -0.8870522239 0 0.5001818143 0.3038182801 -0.4872649104 0 1.0945816452 -0.4452776959 -1.505618862 0 0.9580372373 0.093382665 0.8164402798 0 -1.9894761079 -1.7188320939 0.3771452509 0 -2.6731180709 0.0508587999 1.5023214881 0 -1.2696972586 3.4409140148 -0.0151410427 0 2.111809087 -1.3616540552 -1.2576870368 0 1.9677188742 -0.8184759096 1.0981996651 0 2.5364359739 -1.5391929623 0.0536588666 0 -2.2761799041 -2.0469976649 1.6762756869 0 -1.5992067471 4.223277039 1.2196153119 0 -1.4936251761 3.773415364 2.466231809 0 -0.478829912 1.7838265969 -1.6909671511 0 -2.8055210745 1.1872446121 -1.0055904524 0 -1.9626033933 -0.1535709888 -1.7787086008 0 0.5020822091 0.6564631495 1.6189924266 0 -1.6276479676 -2.2944847238 -0.4584605904 0 -2.9280091055 1.0808493133 1.6972520783 0 -0.5406450625 3.993496236 -0.6288917607 0 -2.1812574436 3.3384535168 -0.6260850839 0 2.5583641059 -1.9212893463 -2.0675430567 0 2.3038202434 -0.9742565453 2.1146204454 0 -2.2045234301 -3.0145674255 2.147987516 0 -1.9540907922 5.2332757404 1.0270764454 0 -1.7575101235 4.399771311 3.310077368 0 -1.1400870289 2.7715666137 2.6765863753 Gaussian 16 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF74/opt-b3lyp #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 imazalil CONF74 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1672.5059768062 33 33 33 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 -0.0397898282 0.000000 5.405447 0.000000 4.465528 6.667409 0.000000 4.455674 6.502825 2.952487 0.000000 6.476876 7.035508 4.200671 2.224947 0.000000 3.111009 6.067181 1.420591 2.491118 4.324498 0.000000 3.509601 6.732088 2.428513 1.451312 3.620056 1.548524 0.000000 2.754317 4.554857 2.385658 2.934762 4.467422 1.513899 2.525085 0.000000 1.767873 4.005216 3.684630 3.790950 5.447853 2.548442 3.274767 1.396961 0.000000 4.033548 4.015760 2.728364 3.293034 4.107611 2.526753 3.423610 1.397699 2.387626 0.000000 4.616342 5.884900 4.082764 1.383107 2.256809 3.443448 2.530406 3.322155 3.831208 3.487827 0.000000 5.702711 7.132635 3.096362 1.369794 1.314171 3.253393 2.521464 3.753968 4.846588 3.695610 2.205718 0.000000 5.206219 7.979734 1.418344 3.942833 5.186214 2.393370 3.175349 3.632732 4.786839 4.106129 5.224457 3.970486 0.000000 2.703241 2.716804 4.809908 4.731835 6.043140 3.836137 4.506276 2.442272 1.391390 2.783941 4.429536 5.701611 6.003596 0.000000 4.538744 2.728332 4.107562 4.328590 4.841758 3.815477 4.609952 2.434524 2.771555 1.389364 4.121887 4.738821 5.464686 2.421984 0.000000 3.998849 1.755648 4.958561 4.938450 5.759911 4.311742 5.039702 2.799218 2.388921 2.395513 4.541012 5.636164 6.268401 1.389768 1.390661 0.000000 5.903921 6.258766 4.684079 2.194142 1.377673 4.401913 3.606274 4.232662 4.904283 3.972494 1.370267 2.142154 5.830186 5.322808 4.455796 5.104118 0.000000 6.646315 8.825264 2.397212 4.733282 5.399624 3.691274 4.318815 4.762670 6.039768 4.874226 6.014210 4.317671 1.498430 7.148435 6.177133 7.188119 6.323225 0.000000 7.240374 8.623335 2.776468 4.749573 4.862785 4.174596 4.730753 4.973582 6.346005 4.719651 5.897027 4.022158 2.513546 7.296278 5.910827 7.091242 5.925676 1.329502 0.000000 2.738065 6.543493 2.072254 3.407456 5.369565 1.096824 2.153983 2.144245 2.734755 3.348026 4.339097 4.244428 2.485921 4.097950 4.531780 4.814354 5.407773 3.959502 4.719171 0.000000 4.265214 7.799801 2.644182 2.081399 3.988999 2.167867 1.092466 3.460748 4.257459 4.322118 3.320116 2.756542 2.901512 5.544418 5.588619 6.090318 4.234729 3.952749 4.523594 2.497828 0.000000 2.892300 6.672283 3.364056 2.076602 4.286139 2.176275 1.090152 2.818216 3.083188 3.914834 2.664295 3.363299 4.063325 4.281561 4.915906 5.051621 3.952254 5.317782 5.801783 2.441883 1.762387 0.000000 4.888526 4.871643 2.346842 3.237783 3.656324 2.701444 3.537072 2.135575 3.365722 1.081224 3.659518 3.234543 3.682765 3.865139 2.143539 3.377835 3.876948 4.158976 3.796848 3.631662 4.255632 4.274951 0.000000 4.043780 5.521011 4.617564 2.153598 3.316898 3.685546 2.823615 3.358522 3.453497 3.743401 1.077280 3.230837 5.763633 3.936048 4.186700 4.262901 2.244759 6.730376 6.737299 4.412650 3.716070 2.537471 4.190424 0.000000 6.148663 7.838446 2.798080 2.143348 2.137742 3.345119 2.816536 4.138645 5.363644 4.105152 3.234462 1.078818 3.354429 6.332239 5.285305 6.279027 3.195113 3.445099 3.146220 4.239420 2.707708 3.812887 3.457131 4.210809 0.000000 5.084240 8.046974 2.070123 4.769720 6.161515 2.750439 3.814752 3.836288 4.810959 4.421077 5.978454 4.963255 1.101614 6.009037 5.694718 6.367492 6.694284 2.142506 3.245982 2.452441 3.625826 4.532352 4.156447 6.383520 4.426507 0.000000 5.199443 8.566823 2.084037 3.811289 5.245640 2.592063 2.883700 4.051962 5.081469 4.739888 5.159398 3.947191 1.102131 6.396902 6.121048 6.819833 5.857727 2.127982 3.197570 2.539507 2.271878 3.683828 4.408374 5.662559 3.324502 1.766550 0.000000 2.823472 2.863058 5.777033 5.571520 6.952719 4.700800 5.271613 3.418259 2.153376 3.864882 5.167237 6.633378 6.900698 1.080958 3.403966 2.155453 6.115946 8.114586 8.330870 4.805647 6.289832 4.862859 4.946074 4.500124 7.299782 6.830685 7.225421 0.000000 5.620361 2.869830 4.728855 4.957699 5.013028 4.678808 5.433111 3.414146 3.853337 2.153197 4.691013 5.118172 6.066271 3.399912 1.081824 2.149611 4.724333 6.561174 6.089714 5.461928 6.364996 5.833859 2.480152 4.880593 5.636461 6.347945 6.799034 4.295597 0.000000 6.606851 6.278725 5.684680 3.249343 2.149173 5.382706 4.628475 5.027094 5.552854 4.629704 2.204781 3.167539 6.872137 5.741208 4.830370 5.388844 1.078813 7.322204 6.832523 6.382803 5.287861 4.864439 4.591516 2.764937 4.183184 7.719618 6.932308 6.453763 4.948651 0.000000 7.365976 9.826925 3.367926 5.659014 6.357677 4.553158 5.130678 5.711062 6.924949 5.911291 6.982511 5.253599 2.183386 8.077424 7.211751 8.184052 7.316255 1.087709 2.101045 4.632802 4.607281 6.073765 5.227845 7.679880 4.317441 2.505417 2.524856 9.007037 7.605657 8.327429 0.000000 8.322920 9.484384 3.859694 5.677070 5.499480 5.257012 5.752139 6.024435 7.402693 5.668986 6.789198 4.797849 3.494917 8.308437 6.782318 8.019572 6.670769 2.103864 1.083528 5.786937 5.481208 6.831598 4.688057 7.683216 3.871242 4.142620 4.098699 9.354217 6.841323 7.518158 2.438333 0.000000 6.814048 7.726084 2.456948 4.111148 4.034753 3.781439 4.324354 4.334769 5.729980 3.877491 5.115914 3.336365 2.776729 6.567865 5.003815 6.243334 5.050732 2.107372 1.083023 4.526413 4.340757 5.392830 2.879043 5.977551 2.648450 3.574721 3.508993 7.629430 5.119326 5.906927 3.073027 1.852990 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4003107 0.2081009 0.1915774 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= 518 RedAO= T EigKep= 1.27D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.82D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.27900839587 -1647.27900839580 0.000000000067 -1647.27900840 2 1.642011621133e+03 -7.222577947324e+03 2.260821130817e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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 4.4882 276.25 0.0010 0.000 77 78 0.70317 -1647.11407116 2 Singlet-A 4.4937 275.91 0.0032 0.000 77 79 0.70442 3 Singlet-A 5.0255 246.71 0.0040 0.000 73 78 -0.24494 73 79 -0.29398 75 78 -0.17643 76 78 0.39514 76 79 -0.39119 4 Singlet-A 5.2244 237.32 0.0058 0.000 77 80 0.69784 5 Singlet-A 5.3815 230.39 0.0067 0.000 77 81 0.65783 77 82 0.19271 6 Singlet-A 5.4396 227.93 0.0317 0.000 73 79 -0.16077 74 78 0.19005 74 79 0.12971 75 78 0.30503 75 79 0.17150 76 78 0.40594 76 79 0.33749 7 Singlet-A 5.4647 226.88 0.0011 0.000 77 81 -0.19395 77 82 0.67599 8 Singlet-A 5.5156 224.79 0.0107 0.000 72 79 -0.11706 73 79 -0.13337 74 78 -0.15754 74 79 0.22873 75 78 -0.35547 75 79 0.46498 76 78 -0.11895 76 79 0.15543 9 Singlet-A 5.6194 220.64 0.0595 0.000 73 78 -0.24432 73 79 0.11397 74 79 -0.13650 75 78 0.35068 75 79 0.43530 76 78 -0.14592 76 79 -0.25505 10 Singlet-A 5.6448 219.64 0.0001 0.000 74 78 0.50005 74 79 -0.36404 75 78 -0.29641 75 79 0.14089 PT25556.900S Sat Nov 20 14:55:18 2021 GINC-BELVIS27 PAULAPLA 20-Nov-2021 0 Electronic spectrum imazalil CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2790084 RMSD=3.529e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5641030956 -0.262135766 -3.1820510704 0 3.8135249904 -2.6971740863 0.3859595138 0 -0.744014083 2.1690151359 0.3278308683 0 -2.2559817172 -0.3661996183 0.2660389351 0 -2.7025511384 -0.9357151321 2.3699917646 0 -0.6536315704 1.2480486162 -0.7500056639 0 -1.9872976189 0.4731433292 -0.8870522239 0 0.5001818143 0.3038182801 -0.4872649104 0 1.0945816452 -0.4452776959 -1.505618862 0 0.9580372373 0.093382665 0.8164402798 0 -1.9894761079 -1.7188320939 0.3771452509 0 -2.6731180709 0.0508587999 1.5023214881 0 -1.2696972586 3.4409140148 -0.0151410427 0 2.111809087 -1.3616540552 -1.2576870368 0 1.9677188742 -0.8184759096 1.0981996651 0 2.5364359739 -1.5391929623 0.0536588666 0 -2.2761799041 -2.0469976649 1.6762756869 0 -1.5992067471 4.223277039 1.2196153119 0 -1.4936251761 3.773415364 2.466231809 0 -0.478829912 1.7838265969 -1.6909671511 0 -2.8055210745 1.1872446121 -1.0055904524 0 -1.9626033933 -0.1535709888 -1.7787086008 0 0.5020822091 0.6564631495 1.6189924266 0 -1.6276479676 -2.2944847238 -0.4584605904 0 -2.9280091055 1.0808493133 1.6972520783 0 -0.5406450625 3.993496236 -0.6288917607 0 -2.1812574436 3.3384535168 -0.6260850839 0 2.5583641059 -1.9212893463 -2.0675430567 0 2.3038202434 -0.9742565453 2.1146204454 0 -2.2045234301 -3.0145674255 2.147987516 0 -1.9540907922 5.2332757404 1.0270764454 0 -1.7575101235 4.399771311 3.310077368 0 -1.1400870289 2.7715666137 2.6765863753 Gaussian 16 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF74/opt-b3lyp #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 imazalil CONF74 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 997 A 883 A 883 1290 997 77 77 1672.5059768062 33 33 33 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 -0.0397898282 0.000000 5.405447 0.000000 4.465528 6.667409 0.000000 4.455674 6.502825 2.952487 0.000000 6.476876 7.035508 4.200671 2.224947 0.000000 3.111009 6.067181 1.420591 2.491118 4.324498 0.000000 3.509601 6.732088 2.428513 1.451312 3.620056 1.548524 0.000000 2.754317 4.554857 2.385658 2.934762 4.467422 1.513899 2.525085 0.000000 1.767873 4.005216 3.684630 3.790950 5.447853 2.548442 3.274767 1.396961 0.000000 4.033548 4.015760 2.728364 3.293034 4.107611 2.526753 3.423610 1.397699 2.387626 0.000000 4.616342 5.884900 4.082764 1.383107 2.256809 3.443448 2.530406 3.322155 3.831208 3.487827 0.000000 5.702711 7.132635 3.096362 1.369794 1.314171 3.253393 2.521464 3.753968 4.846588 3.695610 2.205718 0.000000 5.206219 7.979734 1.418344 3.942833 5.186214 2.393370 3.175349 3.632732 4.786839 4.106129 5.224457 3.970486 0.000000 2.703241 2.716804 4.809908 4.731835 6.043140 3.836137 4.506276 2.442272 1.391390 2.783941 4.429536 5.701611 6.003596 0.000000 4.538744 2.728332 4.107562 4.328590 4.841758 3.815477 4.609952 2.434524 2.771555 1.389364 4.121887 4.738821 5.464686 2.421984 0.000000 3.998849 1.755648 4.958561 4.938450 5.759911 4.311742 5.039702 2.799218 2.388921 2.395513 4.541012 5.636164 6.268401 1.389768 1.390661 0.000000 5.903921 6.258766 4.684079 2.194142 1.377673 4.401913 3.606274 4.232662 4.904283 3.972494 1.370267 2.142154 5.830186 5.322808 4.455796 5.104118 0.000000 6.646315 8.825264 2.397212 4.733282 5.399624 3.691274 4.318815 4.762670 6.039768 4.874226 6.014210 4.317671 1.498430 7.148435 6.177133 7.188119 6.323225 0.000000 7.240374 8.623335 2.776468 4.749573 4.862785 4.174596 4.730753 4.973582 6.346005 4.719651 5.897027 4.022158 2.513546 7.296278 5.910827 7.091242 5.925676 1.329502 0.000000 2.738065 6.543493 2.072254 3.407456 5.369565 1.096824 2.153983 2.144245 2.734755 3.348026 4.339097 4.244428 2.485921 4.097950 4.531780 4.814354 5.407773 3.959502 4.719171 0.000000 4.265214 7.799801 2.644182 2.081399 3.988999 2.167867 1.092466 3.460748 4.257459 4.322118 3.320116 2.756542 2.901512 5.544418 5.588619 6.090318 4.234729 3.952749 4.523594 2.497828 0.000000 2.892300 6.672283 3.364056 2.076602 4.286139 2.176275 1.090152 2.818216 3.083188 3.914834 2.664295 3.363299 4.063325 4.281561 4.915906 5.051621 3.952254 5.317782 5.801783 2.441883 1.762387 0.000000 4.888526 4.871643 2.346842 3.237783 3.656324 2.701444 3.537072 2.135575 3.365722 1.081224 3.659518 3.234543 3.682765 3.865139 2.143539 3.377835 3.876948 4.158976 3.796848 3.631662 4.255632 4.274951 0.000000 4.043780 5.521011 4.617564 2.153598 3.316898 3.685546 2.823615 3.358522 3.453497 3.743401 1.077280 3.230837 5.763633 3.936048 4.186700 4.262901 2.244759 6.730376 6.737299 4.412650 3.716070 2.537471 4.190424 0.000000 6.148663 7.838446 2.798080 2.143348 2.137742 3.345119 2.816536 4.138645 5.363644 4.105152 3.234462 1.078818 3.354429 6.332239 5.285305 6.279027 3.195113 3.445099 3.146220 4.239420 2.707708 3.812887 3.457131 4.210809 0.000000 5.084240 8.046974 2.070123 4.769720 6.161515 2.750439 3.814752 3.836288 4.810959 4.421077 5.978454 4.963255 1.101614 6.009037 5.694718 6.367492 6.694284 2.142506 3.245982 2.452441 3.625826 4.532352 4.156447 6.383520 4.426507 0.000000 5.199443 8.566823 2.084037 3.811289 5.245640 2.592063 2.883700 4.051962 5.081469 4.739888 5.159398 3.947191 1.102131 6.396902 6.121048 6.819833 5.857727 2.127982 3.197570 2.539507 2.271878 3.683828 4.408374 5.662559 3.324502 1.766550 0.000000 2.823472 2.863058 5.777033 5.571520 6.952719 4.700800 5.271613 3.418259 2.153376 3.864882 5.167237 6.633378 6.900698 1.080958 3.403966 2.155453 6.115946 8.114586 8.330870 4.805647 6.289832 4.862859 4.946074 4.500124 7.299782 6.830685 7.225421 0.000000 5.620361 2.869830 4.728855 4.957699 5.013028 4.678808 5.433111 3.414146 3.853337 2.153197 4.691013 5.118172 6.066271 3.399912 1.081824 2.149611 4.724333 6.561174 6.089714 5.461928 6.364996 5.833859 2.480152 4.880593 5.636461 6.347945 6.799034 4.295597 0.000000 6.606851 6.278725 5.684680 3.249343 2.149173 5.382706 4.628475 5.027094 5.552854 4.629704 2.204781 3.167539 6.872137 5.741208 4.830370 5.388844 1.078813 7.322204 6.832523 6.382803 5.287861 4.864439 4.591516 2.764937 4.183184 7.719618 6.932308 6.453763 4.948651 0.000000 7.365976 9.826925 3.367926 5.659014 6.357677 4.553158 5.130678 5.711062 6.924949 5.911291 6.982511 5.253599 2.183386 8.077424 7.211751 8.184052 7.316255 1.087709 2.101045 4.632802 4.607281 6.073765 5.227845 7.679880 4.317441 2.505417 2.524856 9.007037 7.605657 8.327429 0.000000 8.322920 9.484384 3.859694 5.677070 5.499480 5.257012 5.752139 6.024435 7.402693 5.668986 6.789198 4.797849 3.494917 8.308437 6.782318 8.019572 6.670769 2.103864 1.083528 5.786937 5.481208 6.831598 4.688057 7.683216 3.871242 4.142620 4.098699 9.354217 6.841323 7.518158 2.438333 0.000000 6.814048 7.726084 2.456948 4.111148 4.034753 3.781439 4.324354 4.334769 5.729980 3.877491 5.115914 3.336365 2.776729 6.567865 5.003815 6.243334 5.050732 2.107372 1.083023 4.526413 4.340757 5.392830 2.879043 5.977551 2.648450 3.574721 3.508993 7.629430 5.119326 5.906927 3.073027 1.852990 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4003107 0.2081009 0.1915774 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= 883 RedAO= T EigKep= 1.03D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 7.85D-07 NBFU= 880 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= 991 988 988 991 991 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28306021207 -1647.34050704737 -0.057446835301 -1647.34031014437 0.000196903003 -1647.34089160199 -0.000581457626 -1647.34091868949 -0.000027087495 -1647.34092455852 -0.000005869038 -1647.34092560438 -0.000001045857 -1647.34092563793 -0.000000033550 -1647.34092565011 -0.000000012177 -1647.34092565116 -0.000000001046 -1647.34092565131 -0.000000000154 -1647.34092565117 0.000000000135 -1647.34092565093 0.000000000246 -1647.34092565 13 1.641749323546e+03 -7.222694775931e+03 2.261138339757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772860562 LenY= 3771865556 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. PT26495.800S Sat Nov 20 15:22:55 2021 GINC-BELVIS27 PAULAPLA 20-Nov-2021 0 Single Point imazalil CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3409257 RMSD=1.462e-09 Dipole=-0.0203753,1.1070104,-1.2792094 Quadrupole=-5.2031155,7.6058309,-2.4027154,-5.1297334,7.952943,1.4290345 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5641030956 -0.262135766 -3.1820510704 0 3.8135249904 -2.6971740863 0.3859595138 0 -0.744014083 2.1690151359 0.3278308683 0 -2.2559817172 -0.3661996183 0.2660389351 0 -2.7025511384 -0.9357151321 2.3699917646 0 -0.6536315704 1.2480486162 -0.7500056639 0 -1.9872976189 0.4731433292 -0.8870522239 0 0.5001818143 0.3038182801 -0.4872649104 0 1.0945816452 -0.4452776959 -1.505618862 0 0.9580372373 0.093382665 0.8164402798 0 -1.9894761079 -1.7188320939 0.3771452509 0 -2.6731180709 0.0508587999 1.5023214881 0 -1.2696972586 3.4409140148 -0.0151410427 0 2.111809087 -1.3616540552 -1.2576870368 0 1.9677188742 -0.8184759096 1.0981996651 0 2.5364359739 -1.5391929623 0.0536588666 0 -2.2761799041 -2.0469976649 1.6762756869 0 -1.5992067471 4.223277039 1.2196153119 0 -1.4936251761 3.773415364 2.466231809 0 -0.478829912 1.7838265969 -1.6909671511 0 -2.8055210745 1.1872446121 -1.0055904524 0 -1.9626033933 -0.1535709888 -1.7787086008 0 0.5020822091 0.6564631495 1.6189924266 0 -1.6276479676 -2.2944847238 -0.4584605904 0 -2.9280091055 1.0808493133 1.6972520783 0 -0.5406450625 3.993496236 -0.6288917607 0 -2.1812574436 3.3384535168 -0.6260850839 0 2.5583641059 -1.9212893463 -2.0675430567 0 2.3038202434 -0.9742565453 2.1146204454 0 -2.2045234301 -3.0145674255 2.147987516 0 -1.9540907922 5.2332757404 1.0270764454 0 -1.7575101235 4.399771311 3.310077368 0 -1.1400870289 2.7715666137 2.6765863753