Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization imazalil CONF90 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-2873885/Gau-19581.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873885/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF90/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 CONF90 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 1.7338 1.7238 1.3968 1.4138 1.4379 1.3702 1.3558 1.3019 1.3629 1.5294 1.5136 1.0996 1.0898 1.0919 1.3911 1.3909 1.3855 1.3839 1.0817 1.3637 1.0773 1.0789 1.4909 1.0994 1.0974 1.3842 1.0806 1.3851 1.0808 1.0784 1.3245 1.0851 1.0811 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 114.2205 126.1184 127.0213 106.5772 105.4083 106.992 112.0829 110.5581 110.1784 107.8097 109.1178 111.9857 108.7268 109.5693 110.0966 109.2951 107.0402 122.3516 120.3982 117.2246 120.1553 117.6406 122.2034 121.9041 118.8683 119.2267 105.4427 122.0856 132.4661 112.1173 121.9735 125.9089 108.639 110.3984 110.4239 109.5678 110.5159 107.2919 118.7835 120.4573 120.7592 119.1391 120.4999 120.3609 119.3102 119.9475 120.7423 110.4472 121.6931 127.8573 123.8536 116.2308 119.9002 121.6559 121.7811 116.5622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -155.0999 84.0215 -37.9594 -173.1148 -52.9469 65.5344 90.7835 -31.0959 -147.7691 -82.2717 155.8489 39.1757 -174.9768 5.7848 -0.7577 -179.9961 175.0515 -4.7586 0.9006 -178.9094 -0.6378 179.1633 0.1289 179.6067 67.3354 -171.5733 -54.2696 -170.5838 -49.4925 67.8112 -51.6008 69.4905 -173.2058 -158.0667 23.8259 82.9147 -95.1928 -35.2666 146.6259 0.8879 -178.7894 179.0522 -0.6251 178.7085 -1.6428 0.5064 -179.8449 -179.3752 0.6796 0.3098 -179.6354 -0.0785 179.8799 -179.726 0.2324 0.4034 -179.0338 179.5286 0.0914 -122.7845 58.6439 116.5332 -62.0383 -1.4902 179.9382 -179.9036 0.147 0.0414 -179.908 179.7915 -0.2595 -0.167 179.7821 -178.2196 2.1033 0.3023 -179.3747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1624.0571266568 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= 1.28D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.96D-07 NBFU= 516 Berny optimization. local minimum Step number 13 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00371 0.00395 0.00779 0.01121 0.01510 0.01555 0.01784 0.01823 0.02220 0.02261 0.02273 0.02287 0.02292 0.02292 0.02296 0.02314 0.02466 0.02513 0.02543 0.03092 0.03108 0.04383 0.04468 0.05101 0.05153 0.05673 0.06199 0.06626 0.07136 0.07881 0.09493 0.11287 0.12822 0.13890 0.15545 0.15874 0.15983 0.15998 0.16000 0.16000 0.16005 0.16015 0.16098 0.17900 0.18620 0.21046 0.22039 0.22195 0.22374 0.22505 0.23374 0.24326 0.24408 0.24906 0.24953 0.25222 0.26062 0.27516 0.29275 0.30144 0.32222 0.32803 0.33392 0.33794 0.33902 0.34054 0.34677 0.34979 0.35410 0.35728 0.35864 0.35882 0.35921 0.35980 0.36155 0.36334 0.36455 0.39916 0.40271 0.43651 0.44462 0.45534 0.45688 0.47329 0.47878 0.48172 0.49080 0.51817 0.51865 0.56492 0.61427 0.65686 -2.20966309e-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 3.33542 3.31615 2.67788 2.71058 2.74265 2.61388 2.58649 2.48334 2.60278 2.90477 2.87488 2.07239 2.05998 2.06396 2.64222 2.64096 2.62933 2.62787 2.04644 2.59051 2.03641 2.03829 2.82614 2.07892 2.07418 2.62736 2.04298 2.62880 2.04478 2.03897 2.51240 2.05472 2.04848 2.05165 1.99238 2.20149 2.21640 1.85950 1.83970 1.85429 1.95763 1.91872 1.93598 1.88502 1.91031 1.95314 1.89554 1.90982 1.92251 1.89229 1.88953 2.13646 2.09951 2.04679 2.09947 2.04940 2.13431 2.12744 2.06054 2.09518 1.84292 2.12386 2.31630 1.95475 2.12176 2.20650 1.89148 1.90914 1.91435 1.92218 1.93796 1.88868 2.06804 2.10510 2.11005 2.07544 2.11014 2.09761 2.07834 2.09053 2.11432 1.92780 2.12159 2.23374 2.16463 2.01699 2.10155 2.12258 2.12128 2.03932 -2.68182 1.48334 -0.64637 -3.02407 -0.92810 1.14082 1.62421 -0.50186 -2.56118 -1.38611 2.77100 0.71168 -3.04448 0.11067 -0.01217 -3.14020 3.04494 -0.07748 0.01385 -3.10857 -0.00933 3.11196 0.00118 3.13221 1.20824 -2.96443 -0.89976 -2.94310 -0.83259 1.23209 -0.84969 1.26082 -2.95769 -2.80104 0.37268 1.41172 -1.69775 -0.66654 2.50718 0.02093 -3.11933 3.13131 -0.00895 3.11795 -0.03199 0.00687 3.14012 -3.13490 0.00710 0.00539 -3.13579 -0.00137 3.13887 -3.13445 0.00579 0.00702 -3.12314 3.13291 0.00274 -2.12160 1.02652 2.07377 -1.06129 -0.01792 3.13020 -3.14000 0.00053 0.00118 -3.14148 3.13804 -0.00248 -0.00220 3.14046 -3.11768 0.02473 0.01709 -3.12368 -0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 0.00001 -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 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-0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00007 -0.00009 -0.00011 -0.00003 -0.00001 -0.00003 0.00051 0.00050 0.00060 0.00020 0.00019 0.00029 -0.00023 -0.00027 0.00003 -0.00001 0.00021 0.00020 -0.00005 -0.00006 0.00005 0.00006 -0.00003 0.00002 0.00003 0.00005 -0.00009 0.00001 0.00003 -0.00010 0.00004 0.00006 -0.00007 0.00005 0.00002 0.00006 0.00003 0.00005 0.00002 -0.00003 -0.00003 -0.00001 -0.00000 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00002 -0.00000 -0.00006 0.00005 -0.00001 -0.00027 -0.00023 -0.00025 -0.00020 -0.00031 -0.00026 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 3.33542 3.31615 2.67793 2.71066 2.74263 2.61387 2.58647 2.48330 2.60277 2.90476 2.87481 2.07240 2.05999 2.06398 2.64223 2.64098 2.62936 2.62788 2.04645 2.59053 2.03642 2.03829 2.82611 2.07891 2.07417 2.62738 2.04297 2.62880 2.04478 2.03897 2.51241 2.05472 2.04848 2.05165 1.99236 2.20148 2.21643 1.85951 1.83972 1.85428 1.95761 1.91873 1.93601 1.88499 1.91033 1.95319 1.89554 1.90987 1.92249 1.89231 1.88942 2.13649 2.09951 2.04676 2.09948 2.04937 2.13433 2.12745 2.06057 2.09514 1.84292 2.12388 2.31629 1.95475 2.12177 2.20648 1.89147 1.90911 1.91432 1.92222 1.93798 1.88869 2.06804 2.10510 2.11005 2.07545 2.11011 2.09762 2.07835 2.09052 2.11431 1.92779 2.12158 2.23376 2.16466 2.01699 2.10152 2.12258 2.12130 2.03930 -2.68189 1.48325 -0.64648 -3.02411 -0.92811 1.14079 1.62472 -0.50136 -2.56058 -1.38591 2.77119 0.71197 -3.04471 0.11040 -0.01214 -3.14021 3.04515 -0.07728 0.01380 -3.10863 -0.00928 3.11201 0.00116 3.13223 1.20827 -2.96439 -0.89985 -2.94309 -0.83256 1.23199 -0.84964 1.26089 -2.95776 -2.80100 0.37270 1.41177 -1.69772 -0.66649 2.50720 0.02089 -3.11936 3.13130 -0.00895 3.11798 -0.03197 0.00688 3.14011 -3.13490 0.00710 0.00539 -3.13579 -0.00137 3.13884 -3.13444 0.00577 0.00702 -3.12320 3.13295 0.00274 -2.12187 1.02629 2.07353 -1.06149 -0.01823 3.12994 -3.13999 0.00053 0.00119 -3.14147 3.13803 -0.00248 -0.00219 3.14048 -3.11765 0.02477 0.01707 -3.12370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001380 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.104838e-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 1.765 1.7548 1.4171 1.4344 1.4513 1.3832 1.3687 1.3141 1.3773 1.5371 1.5213 1.0967 1.0901 1.0922 1.3982 1.3975 1.3914 1.3906 1.0829 1.3708 1.0776 1.0786 1.4955 1.1001 1.0976 1.3903 1.0811 1.3911 1.0821 1.079 1.3295 1.0873 1.084 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 114.1547 126.1362 126.9901 106.5417 105.407 106.2432 112.1642 109.9348 110.9232 108.0034 109.4528 111.9066 108.6064 109.4247 110.1517 108.4203 108.2621 122.4102 120.2932 117.2723 120.2909 117.4219 122.2871 121.8932 118.0602 120.0449 105.5917 121.6884 132.714 111.9988 121.5676 126.4232 108.3741 109.3858 109.6839 110.1329 111.0369 108.2131 118.4901 120.6132 120.8967 118.9139 120.902 120.184 119.0799 119.7785 121.1416 110.455 121.558 127.9837 124.0242 115.565 120.4098 121.6148 121.5404 116.8447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -153.6568 84.9891 -37.0344 -173.2665 -53.1763 65.3642 93.0602 -28.7547 -146.745 -79.4184 158.7666 40.7763 -174.4361 6.3411 -0.6975 -179.9203 174.4623 -4.439 0.7936 -178.1077 -0.5347 178.3019 0.0678 179.4623 69.2271 -169.8496 -51.5525 -168.6271 -47.7037 70.5934 -48.6835 72.2399 -169.4631 -160.4879 21.3529 80.8854 -97.2739 -38.19 143.6507 1.1989 -178.7245 179.4108 -0.5127 178.6455 -1.833 0.3938 179.9153 -179.6167 0.4068 0.3089 -179.6676 -0.0784 179.8439 -179.5906 0.3316 0.4025 -178.9429 179.5024 0.157 -121.5587 58.8151 118.8185 -60.8076 -1.0268 179.347 -179.9087 0.0303 0.0678 -179.9933 179.7965 -0.142 -0.1263 179.9352 -178.63 1.4171 0.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0357195616 0 0 0 0 0 0 0 0 0 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 5.349888 0.000000 4.411426 6.677034 0.000000 4.372116 8.106387 2.884363 0.000000 6.344858 10.216547 4.189809 2.205085 0.000000 3.079947 6.030574 1.396828 2.460288 4.320141 0.000000 3.531068 6.696822 2.353431 1.437897 3.589620 1.529355 0.000000 2.713717 4.517330 2.414877 3.773630 5.779163 1.513558 2.495339 0.000000 1.733777 3.970675 3.691057 4.515398 6.613151 2.545456 3.283967 1.391090 0.000000 3.985693 3.978165 2.791964 4.678859 6.566486 2.521144 3.368437 1.390948 2.374921 0.000000 4.416481 8.866165 3.963466 1.370185 2.239568 3.349759 2.503522 4.615999 5.052628 5.724058 0.000000 5.635984 9.059299 3.112353 1.355816 1.301914 3.280374 2.500690 4.679695 5.631103 5.354778 2.185335 0.000000 4.862873 7.040115 1.413778 3.963587 4.913782 2.360131 3.618992 3.119951 4.221588 3.432450 4.797896 4.074047 0.000000 2.674757 2.687668 4.823028 5.820953 7.951376 3.827071 4.510408 2.430830 1.385480 2.766563 6.385342 6.921112 5.271452 0.000000 4.492714 2.696965 4.162388 5.946836 7.909036 3.806930 4.569028 2.425778 2.759433 1.383861 6.932732 6.691805 4.652347 2.407180 0.000000 3.964312 1.723781 4.997427 6.422370 8.512643 4.306802 5.028318 2.793564 2.383776 2.387500 7.206104 7.367359 5.436382 1.384200 1.385074 0.000000 5.703838 10.113350 4.603512 2.175323 1.362916 4.340985 3.574850 5.741512 6.311129 6.755047 1.363661 2.120240 5.293677 7.666003 8.037349 8.426902 0.000000 6.325201 7.881084 2.359868 4.900654 5.426059 3.641410 4.683988 4.320940 5.533077 4.244875 5.842535 4.632402 1.490927 6.460034 5.379958 6.380948 6.100249 0.000000 7.301533 9.160179 3.433099 5.551525 5.583944 4.686528 5.625757 5.535239 6.695831 5.559133 6.339569 5.055223 2.485446 7.679380 6.695704 7.665939 6.335674 1.324532 0.000000 2.667296 6.490700 2.058845 2.630362 4.303963 1.099559 2.139304 2.142430 2.705729 3.353208 3.084945 3.527915 2.492519 4.064647 4.524418 4.795849 4.071142 3.934989 4.797408 0.000000 2.966876 6.421663 3.298852 2.064347 4.246149 2.161498 1.089836 2.657438 2.983225 3.670253 2.659005 3.325313 4.472074 4.131595 4.654582 4.834593 3.929470 5.652378 6.624163 2.531966 0.000000 4.348726 6.635224 2.553670 2.076461 3.947482 2.152882 1.091944 2.791693 3.752509 3.224355 3.321021 2.714398 3.957417 4.789378 4.377671 5.036106 4.214829 4.764689 5.769448 3.042688 1.754295 0.000000 4.846997 4.829161 2.436309 4.628552 6.284640 2.703097 3.468895 2.134877 3.357307 1.081720 5.819604 5.037843 3.115339 3.848270 2.132372 3.365797 6.688758 3.594916 4.910318 3.657684 4.033676 3.113263 0.000000 3.783463 8.576498 4.469661 2.146179 3.298803 3.557513 2.802996 4.591950 4.723699 5.830474 1.077282 3.212351 5.254331 6.003796 6.916854 6.980401 2.236913 6.462151 7.039290 3.132519 2.553588 3.736828 6.117732 0.000000 6.151344 8.957805 2.895639 2.133450 2.122926 3.429170 2.803899 4.713991 5.846355 5.113702 3.215468 1.078948 3.898323 7.053099 6.446972 7.298074 3.172031 4.162769 4.618085 3.923769 3.771838 2.644404 4.597788 4.194768 0.000000 4.545577 6.254888 2.071458 4.667111 5.873433 2.592229 4.061629 2.819080 3.746205 3.038739 5.449014 4.995050 1.099399 4.619250 4.056552 4.735219 6.111488 2.128262 3.169463 2.665878 4.741459 4.422074 2.945034 5.727969 4.859645 0.000000 4.836757 7.752746 2.070233 3.874504 4.563460 2.685349 3.842990 3.683760 4.583517 4.293225 4.425863 3.977861 1.097398 5.745215 5.511195 6.127461 4.797991 2.138685 2.614533 2.374589 4.637167 4.407320 4.113985 4.861124 4.037214 1.769235 0.000000 2.803543 2.839446 5.781240 6.531385 8.668533 4.690718 5.288693 3.405810 2.145954 3.847163 6.926318 7.713508 6.177153 1.080620 3.389060 2.147962 8.243589 7.424019 8.604938 4.763232 4.752762 5.653337 4.928876 6.396888 7.941040 5.494747 6.542291 0.000000 5.573466 2.847700 4.786712 6.734740 8.604730 4.665926 5.381438 3.402433 3.840235 2.145098 7.811213 7.349871 5.223494 3.386440 1.080805 2.144730 8.855577 5.694757 6.997945 5.455572 5.549566 5.028164 2.460614 7.872251 6.969573 4.642604 6.179396 4.282572 0.000000 6.364297 11.029296 5.596896 3.229790 2.136542 5.310479 4.596017 6.694080 7.159749 7.765820 2.197151 3.146099 6.163978 8.513728 9.033391 9.354905 1.078396 6.957278 7.063276 4.910616 4.843136 5.271150 7.733366 2.753386 4.159684 6.968073 5.545123 9.015582 9.879527 0.000000 6.714894 7.528541 2.693130 5.374886 6.046735 3.984284 4.961004 4.393682 5.671253 3.972336 6.466354 5.112399 2.197827 6.437848 4.981899 6.131079 6.799174 1.085110 2.089205 4.507726 5.917787 4.822101 3.148047 7.084529 4.474114 2.558264 3.090520 7.457109 5.107166 7.722575 0.000000 8.328623 9.832995 4.319592 6.427950 6.300496 5.639622 6.511041 6.421671 7.627977 6.280812 7.267478 5.798928 3.474130 8.545456 7.349324 8.408805 7.175842 2.103867 1.081119 5.835648 7.540124 6.533328 5.522468 8.021773 5.231865 4.079437 3.693892 9.500120 7.517691 7.888105 2.432930 0.000000 7.247930 9.680840 3.753550 5.475068 5.287689 4.840761 5.750170 5.844928 6.895228 6.105075 6.047807 4.980797 2.743992 7.974033 7.290526 8.135508 5.925201 2.106323 1.082529 4.720570 6.706132 6.065892 5.583518 6.727714 4.745748 3.470444 2.411897 8.829260 7.712850 6.529569 3.065118 1.840481 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4699157 0.1726503 0.1408531 0 0 0 0 0 0 0 0 0 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 5.407621 0.000000 4.476076 6.734589 0.000000 4.355295 8.178506 2.913820 0.000000 6.318312 10.302949 4.219097 2.224365 0.000000 3.113240 6.077531 1.417072 2.476672 4.337391 0.000000 3.535493 6.763427 2.364205 1.451348 3.621621 1.537140 0.000000 2.749515 4.556558 2.439086 3.802460 5.813404 1.521323 2.519415 0.000000 1.765029 4.006072 3.729056 4.526124 6.626779 2.559211 3.296725 1.398201 0.000000 4.028652 4.015442 2.801973 4.735687 6.635902 2.532282 3.414405 1.397537 2.387223 0.000000 4.385697 8.926822 4.036241 1.383206 2.257411 3.394193 2.527323 4.653767 5.062773 5.786039 0.000000 5.620639 9.148111 3.111001 1.368710 1.314125 3.281716 2.523928 4.708047 5.645509 5.417786 2.205599 0.000000 4.964803 7.121983 1.434376 3.985953 4.902254 2.393538 3.643753 3.165706 4.292913 3.451591 4.871139 4.038107 0.000000 2.704309 2.717372 4.863769 5.844471 7.980169 3.846633 4.535391 2.443208 1.391383 2.782608 6.400786 6.953628 5.345557 0.000000 4.538154 2.727522 4.181430 6.007405 7.985317 3.824713 4.618941 2.437308 2.773639 1.390609 6.992379 6.764390 4.684241 2.422532 0.000000 3.999862 1.754832 5.025418 6.463104 8.564974 4.322710 5.064085 2.801742 2.390506 2.395740 7.240538 7.420423 5.489476 1.390338 1.391101 0.000000 5.665854 10.181384 4.669084 2.193569 1.377332 4.377185 3.605179 5.778282 6.319711 6.822165 1.370836 2.141425 5.341306 7.682687 8.104562 8.466521 0.000000 6.427850 7.964512 2.376220 4.932171 5.436377 3.675552 4.707392 4.366808 5.603868 4.265928 5.927509 4.611272 1.495527 6.535793 5.412609 6.436224 6.170501 0.000000 7.414971 9.257951 3.447009 5.562092 5.553767 4.720460 5.636132 5.585937 6.776801 5.585040 6.414803 4.992403 2.495852 7.768187 6.736204 7.732890 6.388320 1.329504 0.000000 2.730168 6.542383 2.066510 2.625116 4.274435 1.096659 2.146506 2.151354 2.737178 3.354295 3.124493 3.483858 2.505217 4.097975 4.536693 4.816221 4.080720 3.951048 4.818962 0.000000 2.959024 6.475112 3.312253 2.074683 4.279276 2.169248 1.090095 2.672281 2.985174 3.705187 2.670038 3.353583 4.506819 4.144419 4.693228 4.858718 3.952283 5.681477 6.645557 2.560032 0.000000 4.373672 6.734915 2.522641 2.086544 3.982236 2.148650 1.092201 2.828039 3.785915 3.290153 3.339403 2.740483 3.947278 4.842152 4.455046 5.102119 4.244129 4.744762 5.727226 3.036514 1.768444 0.000000 4.881400 4.875353 2.414706 4.687045 6.360624 2.698427 3.510845 2.132998 3.365030 1.082930 5.885977 5.104455 3.089098 3.865489 2.148140 3.381209 6.763376 3.574005 4.892879 3.633642 4.065480 3.173270 0.000000 3.755492 8.619793 4.555519 2.154187 3.317909 3.613709 2.819065 4.629762 4.733070 5.883843 1.077622 3.230999 5.360897 6.010928 6.963524 7.002445 2.246020 6.573468 7.152727 3.215851 2.550832 3.744088 6.173717 0.000000 6.133901 9.050495 2.836231 2.140675 2.138580 3.400785 2.818011 4.727780 5.853128 5.167437 3.233316 1.078615 3.794157 7.083665 6.516979 7.350741 3.194505 4.066735 4.466402 3.842966 3.797619 2.671529 4.656045 4.209637 0.000000 4.649974 6.332572 2.077317 4.678496 5.852325 2.608044 4.078331 2.852749 3.815891 3.039048 5.503597 4.957259 1.100119 4.693519 4.075270 4.783736 6.139993 2.139966 3.198869 2.664696 4.768367 4.416380 2.894824 5.816925 4.767028 0.000000 4.935446 7.834975 2.079128 3.860011 4.492218 2.703532 3.844119 3.719505 4.650559 4.306018 4.474711 3.883989 1.097607 5.817136 5.539616 6.178102 4.806907 2.149381 2.634657 2.379779 4.656817 4.372023 4.083638 4.961937 3.871467 1.780398 0.000000 2.827328 2.863224 5.826205 6.545424 8.684636 4.711767 5.308041 3.419345 2.153310 3.863695 6.927765 7.736730 6.260365 1.081099 3.404247 2.155335 8.244614 7.509317 8.706735 4.804490 4.760267 5.701069 4.946557 6.390014 7.964269 5.581297 6.626719 0.000000 5.620077 2.867553 4.805519 6.811017 8.703257 4.688309 5.442373 3.417721 3.855681 2.156428 7.885506 7.443293 5.246844 3.400224 1.082052 2.149328 8.941755 5.718671 7.028845 5.467021 5.597711 5.118818 2.488542 7.929113 7.064505 4.649018 6.200177 4.295278 0.000000 6.320865 11.089490 5.672395 3.248996 2.148669 5.352189 4.627272 6.731219 7.166145 7.831779 2.205442 3.166896 6.225291 8.524753 9.097287 9.389158 1.078977 7.044400 7.139729 4.931429 4.866030 5.300302 7.807784 2.766496 4.182944 7.007967 5.574234 9.009052 9.962144 0.000000 6.798173 7.592437 2.696975 5.414523 6.089892 4.006217 4.981011 4.423349 5.721877 3.979380 6.550231 5.123791 2.195970 6.493252 4.998749 6.168311 6.882071 1.087311 2.100781 4.511674 5.936150 4.804857 3.119596 7.181299 4.429417 2.555814 3.095936 7.520017 5.117536 7.819750 0.000000 8.441925 9.929733 4.332711 6.443709 6.286412 5.673758 6.521234 6.471619 7.707799 6.306156 7.347003 5.749682 3.486276 8.633697 7.388537 8.475213 7.239786 2.110360 1.084007 5.858184 7.558549 6.488530 5.507415 8.135072 5.098511 4.110046 3.716640 9.601575 7.547239 7.977274 2.448219 0.000000 7.363353 9.783672 3.765272 5.463257 5.207254 4.870717 5.750145 5.894753 6.978660 6.130589 6.107382 4.874931 2.752360 8.066459 7.332687 8.205320 5.948330 2.111021 1.085686 4.741365 6.722902 6.012159 5.563820 6.839232 4.546375 3.502081 2.430741 8.936972 7.745333 6.580570 3.076089 1.848430 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4636011 0.1711388 0.1379448 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= 529 529 529 529 529 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 1610.3768643851 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 -0.0355365817 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1611.9051903130 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 -0.0357262208 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1612.0436951688 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 -0.0357286772 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1612.1394850304 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 -0.0357483220 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1612.1893660325 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 -0.0357509594 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1612.2606650903 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 -0.0357523901 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1612.2922896985 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 -0.0357595173 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1612.3230505387 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 -0.0357662412 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1612.3267453062 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 -0.0357670801 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1612.3269885654 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 -0.0357677523 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1612.3076683901 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 -0.0357665967 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1612.2898705295 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 -0.0357658103 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= 1.35D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.48D-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= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.80093419008 -1646.97513560488 -0.174201414799 -1647.23841904836 -0.263283443483 -1647.25967262030 -0.021253571934 -1647.27642602880 -0.016753408500 -1647.27704758707 -0.000621558273 -1647.27709482085 -0.000047233783 -1647.27710074012 -0.000005919271 -1647.27710164572 -0.000000905591 -1647.27710171370 -0.000000067980 -1647.27710171723 -0.000000003533 -1647.27710171789 -0.000000000657 -1647.27710171793 -0.000000000041 -1647.27710171798 -0.000000000052 -1647.27710171797 0.000000000009 -1647.27710171785 0.000000000120 -1647.27710172 16 1.642538393052e+03 -7.125788229436e+03 2.211951327571e+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. -1.38672020e+00 3.63930196e-01 2.15624725e-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 -0.006856385 -0.007656047 -0.010324264 0.014340765 -0.002720523 0.001040946 -0.004304241 0.002151027 0.009091684 0.005679828 -0.001776045 0.001707378 -0.013690286 0.006512849 0.002254943 0.002595892 -0.008109754 -0.005293703 0.004624134 -0.004459268 0.003363198 -0.000690789 0.001495212 0.000212272 0.003058604 0.002081857 0.003470855 -0.001173803 0.003569806 0.003865270 0.001333121 -0.008386542 -0.008514898 0.004923316 0.009450707 0.013060472 0.000856634 0.007912621 -0.006475510 0.002444836 -0.003408159 -0.003314842 0.001756422 0.003138528 0.004115659 -0.006138344 0.001025784 -0.000507333 -0.008647685 -0.005221416 -0.008910413 0.002246913 0.000579779 0.000822191 -0.003206022 0.003114819 -0.000429641 -0.000540501 0.001038950 0.001425166 0.000375498 -0.000373532 -0.001103565 0.000164529 0.001932014 0.000283982 -0.001679570 0.000621500 -0.000228993 0.000429792 -0.000174864 0.000021565 0.000979501 0.000033776 -0.000253409 0.001653661 -0.001192821 0.000464534 -0.001132222 -0.000948597 -0.000252794 0.000242288 -0.000397579 -0.000326788 0.001028405 0.000244087 0.000551356 -0.000510954 -0.000280316 -0.000434740 0.001188035 -0.001027052 0.001317087 -0.000072934 0.001820310 0.001087482 -0.001278437 -0.000591113 -0.001785147 0.014340765 0.004370735 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.27985579850 -1647.27985906188 -0.000003263381 -1647.27985909447 -0.000000032583 -1647.27985910608 -0.000000011612 -1647.27985910804 -0.000000001960 -1647.27985910838 -0.000000000345 -1647.27985910828 0.000000000100 -1647.27985910826 0.000000000021 -1647.27985910825 0.000000000010 -1647.27985911 9 1.642015311659e+03 -7.101880368614e+03 2.200331093128e+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) PT57604.300S Sat Nov 20 05:04:27 2021 -1.34817293e+00 4.21300047e-01 1.86614957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.2798591 2.555E-9 9.717E-6 -17.5706041,10.5380528,7.0325513,2.4358168,5.5595128,2.3323089 C01 [X(C14H14Cl2N2O1)] 1.4093733 0.1797039 -0.1061252 0.000002814 -0.000000455 -0.000000000 -0.000005326 0.000001408 0.000000325 0.000001962 -0.000005848 0.000027494 0.000008898 0.000012958 -0.000004825 0.000012418 0.000003500 0.000001443 0.000027163 -0.000023667 -0.000001927 -0.000027866 0.000015096 -0.000018479 -0.000031917 0.000008445 -0.000001619 -0.000009635 -0.000005151 -0.000008386 -0.000003457 0.000003846 0.000003134 0.000019044 -0.000011906 0.000008111 -0.000011757 -0.000007587 -0.000003314 0.000004455 0.000035730 -0.000018280 0.000004772 -0.000006684 -0.000006635 0.000002036 -0.000001968 0.000000405 0.000022791 -0.000001633 0.000004814 -0.000017369 0.000004718 0.000001558 0.000001486 -0.000015876 -0.000003337 0.000002992 0.000003561 0.000000137 -0.000001491 -0.000002122 -0.000003180 0.000005221 -0.000003230 0.000005420 0.000006127 -0.000010109 0.000007419 0.000003177 0.000001752 0.000002817 -0.000000744 -0.000000340 -0.000003483 -0.000002667 0.000001319 0.000001630 -0.000001559 -0.000003285 0.000000501 -0.000001558 -0.000003523 0.000003513 -0.000001945 0.000001242 0.000000916 -0.000002180 0.000002003 0.000000965 -0.000000410 0.000002131 -0.000000263 -0.000002120 0.000000973 0.000003522 -0.000000741 0.000001684 -0.000000663 -0.000002615 0.000003022 0.000000267 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-BELVIS28 PAULAPLA Optimization imazalil CONF90 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 CONF90 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/CONF90/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 1.765 1.7548 1.4171 1.4344 1.4513 1.3832 1.3687 1.3141 1.3773 1.5371 1.5213 1.0967 1.0901 1.0922 1.3982 1.3975 1.3914 1.3906 1.0829 1.3708 1.0776 1.0786 1.4955 1.1001 1.0976 1.3903 1.0811 1.3911 1.0821 1.079 1.3295 1.0873 1.084 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 114.1547 126.1362 126.9901 106.5417 105.407 106.2432 112.1642 109.9348 110.9232 108.0034 109.4528 111.9066 108.6064 109.4247 110.1517 108.4203 108.2621 122.4102 120.2932 117.2723 120.2909 117.4219 122.2871 121.8932 118.0602 120.0449 105.5917 121.6884 132.714 111.9988 121.5676 126.4232 108.3741 109.3858 109.6839 110.1329 111.0369 108.2131 118.4901 120.6132 120.8967 118.9139 120.902 120.184 119.0799 119.7785 121.1416 110.455 121.558 127.9837 124.0242 115.565 120.4098 121.6148 121.5404 116.8447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -153.6568 84.9891 -37.0344 -173.2665 -53.1763 65.3642 93.0602 -28.7547 -146.745 -79.4184 158.7666 40.7763 -174.4361 6.3411 -0.6975 -179.9203 174.4623 -4.439 0.7936 -178.1077 -0.5347 178.3019 0.0678 179.4623 69.2271 -169.8496 -51.5525 -168.6271 -47.7037 70.5934 -48.6835 72.2399 -169.4631 -160.4879 21.3529 80.8854 -97.2739 -38.19 143.6507 1.1989 -178.7245 179.4108 -0.5127 178.6455 -1.833 0.3938 179.9153 -179.6167 0.4068 0.3089 -179.6676 -0.0784 179.8439 -179.5906 0.3316 0.4025 -178.9429 179.5024 0.157 -121.5587 58.8151 118.8185 -60.8076 -1.0268 179.347 -179.9087 0.0303 0.0678 -179.9933 179.7965 -0.142 -0.1263 179.9352 -178.63 1.4171 0.979 -178.9739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00189 0.00399 0.00475 0.00484 0.00555 0.00920 0.01089 0.01476 0.01737 0.01753 0.01802 0.01969 0.02101 0.02368 0.02503 0.02523 0.02723 0.02991 0.03138 0.03231 0.04094 0.04277 0.04812 0.05187 0.05212 0.05906 0.06103 0.06552 0.07162 0.07292 0.08384 0.10062 0.10231 0.10574 0.10627 0.11238 0.11302 0.11589 0.11625 0.12205 0.12231 0.12701 0.13932 0.15333 0.16087 0.16333 0.16849 0.17037 0.18414 0.19224 0.19636 0.20434 0.20912 0.22323 0.22821 0.23132 0.24277 0.24413 0.24880 0.25788 0.27900 0.29280 0.30814 0.31109 0.31850 0.32343 0.32876 0.33688 0.34214 0.34549 0.34985 0.35264 0.35460 0.35802 0.36188 0.36457 0.36474 0.36731 0.36996 0.37197 0.37612 0.39604 0.39910 0.42136 0.43843 0.44105 0.46069 0.46345 0.48484 0.50693 0.56900 0.62953 Angle between quadratic step and forces= 78.34 degrees. 1 2 0.00058214 0.00000023 0.00000015 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 3.33542 3.31615 2.67788 2.71058 2.74265 2.61388 2.58649 2.48334 2.60278 2.90477 2.87488 2.07239 2.05998 2.06396 2.64222 2.64096 2.62933 2.62787 2.04644 2.59051 2.03641 2.03829 2.82614 2.07892 2.07418 2.62736 2.04298 2.62880 2.04478 2.03897 2.51240 2.05472 2.04848 2.05165 1.99238 2.20149 2.21640 1.85950 1.83970 1.85429 1.95763 1.91872 1.93598 1.88502 1.91031 1.95314 1.89554 1.90982 1.92251 1.89229 1.88953 2.13646 2.09951 2.04679 2.09947 2.04940 2.13431 2.12744 2.06054 2.09518 1.84292 2.12386 2.31630 1.95475 2.12176 2.20650 1.89148 1.90914 1.91435 1.92218 1.93796 1.88868 2.06804 2.10510 2.11005 2.07544 2.11014 2.09761 2.07834 2.09053 2.11432 1.92780 2.12159 2.23374 2.16463 2.01699 2.10155 2.12258 2.12128 2.03932 -2.68182 1.48334 -0.64637 -3.02407 -0.92810 1.14082 1.62421 -0.50186 -2.56118 -1.38611 2.77100 0.71168 -3.04448 0.11067 -0.01217 -3.14020 3.04494 -0.07748 0.01385 -3.10857 -0.00933 3.11196 0.00118 3.13221 1.20824 -2.96443 -0.89976 -2.94310 -0.83259 1.23209 -0.84969 1.26082 -2.95769 -2.80104 0.37268 1.41172 -1.69775 -0.66654 2.50718 0.02093 -3.11933 3.13131 -0.00895 3.11795 -0.03199 0.00687 3.14012 -3.13490 0.00710 0.00539 -3.13579 -0.00137 3.13887 -3.13445 0.00579 0.00702 -3.12314 3.13291 0.00274 -2.12160 1.02652 2.07377 -1.06129 -0.01792 3.13020 -3.14000 0.00053 0.00118 -3.14148 3.13804 -0.00248 -0.00220 3.14046 -3.11768 0.02473 0.01709 -3.12368 -0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 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-0.00002 -0.00008 -0.00005 -0.00005 0.00000 -0.00000 0.00005 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00005 -0.00010 0.00009 0.00004 -0.00110 -0.00098 -0.00106 -0.00094 -0.00113 -0.00101 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00014 0.00014 0.00002 0.00001 3.33541 3.31611 2.67796 2.71068 2.74261 2.61387 2.58650 2.48332 2.60277 2.90475 2.87480 2.07240 2.05999 2.06399 2.64225 2.64098 2.62936 2.62788 2.04644 2.59054 2.03641 2.03829 2.82609 2.07892 2.07417 2.62739 2.04298 2.62881 2.04478 2.03897 2.51241 2.05472 2.04848 2.05165 1.99235 2.20147 2.21646 1.85951 1.83972 1.85429 1.95759 1.91873 1.93605 1.88498 1.91032 1.95319 1.89553 1.90991 1.92248 1.89233 1.88938 2.13648 2.09952 2.04676 2.09948 2.04938 2.13432 2.12745 2.06057 2.09513 1.84292 2.12389 2.31628 1.95474 2.12177 2.20649 1.89147 1.90909 1.91431 1.92221 1.93799 1.88870 2.06807 2.10507 2.11005 2.07547 2.11009 2.09763 2.07836 2.09054 2.11428 1.92779 2.12159 2.23375 2.16468 2.01697 2.10151 2.12257 2.12132 2.03929 -2.68159 1.48351 -0.64619 -3.02409 -0.92811 1.14079 1.62527 -0.50079 -2.55998 -1.38562 2.77150 0.71231 -3.04487 0.11017 -0.01208 -3.14023 3.04531 -0.07709 0.01374 -3.10866 -0.00925 3.11201 0.00117 3.13224 1.20829 -2.96438 -0.89988 -2.94306 -0.83255 1.23195 -0.84962 1.26090 -2.95779 -2.80105 0.37262 1.41170 -1.69782 -0.66657 2.50710 0.02088 -3.11939 3.13131 -0.00895 3.11800 -0.03196 0.00687 3.14010 -3.13491 0.00709 0.00539 -3.13579 -0.00137 3.13885 -3.13443 0.00578 0.00697 -3.12324 3.13300 0.00278 -2.12270 1.02553 2.07272 -1.06223 -0.01905 3.12918 -3.13999 0.00053 0.00119 -3.14147 3.13803 -0.00248 -0.00219 3.14048 -3.11754 0.02487 0.01711 -3.12367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.002359 0.000582 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.200773e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1612.2898705295 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 -0.0357658103 0.000000 5.407621 0.000000 4.476076 6.734589 0.000000 4.355295 8.178506 2.913820 0.000000 6.318312 10.302949 4.219097 2.224365 0.000000 3.113240 6.077531 1.417072 2.476672 4.337391 0.000000 3.535493 6.763427 2.364205 1.451348 3.621621 1.537140 0.000000 2.749515 4.556558 2.439086 3.802460 5.813404 1.521323 2.519415 0.000000 1.765029 4.006072 3.729056 4.526124 6.626779 2.559211 3.296725 1.398201 0.000000 4.028652 4.015442 2.801973 4.735687 6.635902 2.532282 3.414405 1.397537 2.387223 0.000000 4.385697 8.926822 4.036241 1.383206 2.257411 3.394193 2.527323 4.653767 5.062773 5.786039 0.000000 5.620639 9.148111 3.111001 1.368710 1.314125 3.281716 2.523928 4.708047 5.645509 5.417786 2.205599 0.000000 4.964803 7.121983 1.434376 3.985953 4.902254 2.393538 3.643753 3.165706 4.292913 3.451591 4.871139 4.038107 0.000000 2.704309 2.717372 4.863769 5.844471 7.980169 3.846633 4.535391 2.443208 1.391383 2.782608 6.400786 6.953628 5.345557 0.000000 4.538154 2.727522 4.181430 6.007405 7.985317 3.824713 4.618941 2.437308 2.773639 1.390609 6.992379 6.764390 4.684241 2.422532 0.000000 3.999862 1.754832 5.025418 6.463104 8.564974 4.322710 5.064085 2.801742 2.390506 2.395740 7.240538 7.420423 5.489476 1.390338 1.391101 0.000000 5.665854 10.181384 4.669084 2.193569 1.377332 4.377185 3.605179 5.778282 6.319711 6.822165 1.370836 2.141425 5.341306 7.682687 8.104562 8.466521 0.000000 6.427850 7.964512 2.376220 4.932171 5.436377 3.675552 4.707392 4.366808 5.603868 4.265928 5.927509 4.611272 1.495527 6.535793 5.412609 6.436224 6.170501 0.000000 7.414971 9.257951 3.447009 5.562092 5.553767 4.720460 5.636132 5.585937 6.776801 5.585040 6.414803 4.992403 2.495852 7.768187 6.736204 7.732890 6.388320 1.329504 0.000000 2.730168 6.542383 2.066510 2.625116 4.274435 1.096659 2.146506 2.151354 2.737178 3.354295 3.124493 3.483858 2.505217 4.097975 4.536693 4.816221 4.080720 3.951048 4.818962 0.000000 2.959024 6.475112 3.312253 2.074683 4.279276 2.169248 1.090095 2.672281 2.985174 3.705187 2.670038 3.353583 4.506819 4.144419 4.693228 4.858718 3.952283 5.681477 6.645557 2.560032 0.000000 4.373672 6.734915 2.522641 2.086544 3.982236 2.148650 1.092201 2.828039 3.785915 3.290153 3.339403 2.740483 3.947278 4.842152 4.455046 5.102119 4.244129 4.744762 5.727226 3.036514 1.768444 0.000000 4.881400 4.875353 2.414706 4.687045 6.360624 2.698427 3.510845 2.132998 3.365030 1.082930 5.885977 5.104455 3.089098 3.865489 2.148140 3.381209 6.763376 3.574005 4.892879 3.633642 4.065480 3.173270 0.000000 3.755492 8.619793 4.555519 2.154187 3.317909 3.613709 2.819065 4.629762 4.733070 5.883843 1.077622 3.230999 5.360897 6.010928 6.963524 7.002445 2.246020 6.573468 7.152727 3.215851 2.550832 3.744088 6.173717 0.000000 6.133901 9.050495 2.836231 2.140675 2.138580 3.400785 2.818011 4.727780 5.853128 5.167437 3.233316 1.078615 3.794157 7.083665 6.516979 7.350741 3.194505 4.066735 4.466402 3.842966 3.797619 2.671529 4.656045 4.209637 0.000000 4.649974 6.332572 2.077317 4.678496 5.852325 2.608044 4.078331 2.852749 3.815891 3.039048 5.503597 4.957259 1.100119 4.693519 4.075270 4.783736 6.139993 2.139966 3.198869 2.664696 4.768367 4.416380 2.894824 5.816925 4.767028 0.000000 4.935446 7.834975 2.079128 3.860011 4.492218 2.703532 3.844119 3.719505 4.650559 4.306018 4.474711 3.883989 1.097607 5.817136 5.539616 6.178102 4.806907 2.149381 2.634657 2.379779 4.656817 4.372023 4.083638 4.961937 3.871467 1.780398 0.000000 2.827328 2.863224 5.826205 6.545424 8.684636 4.711767 5.308041 3.419345 2.153310 3.863695 6.927765 7.736730 6.260365 1.081099 3.404247 2.155335 8.244614 7.509317 8.706735 4.804490 4.760267 5.701069 4.946557 6.390014 7.964269 5.581297 6.626719 0.000000 5.620077 2.867553 4.805519 6.811017 8.703257 4.688309 5.442373 3.417721 3.855681 2.156428 7.885506 7.443293 5.246844 3.400224 1.082052 2.149328 8.941755 5.718671 7.028845 5.467021 5.597711 5.118818 2.488542 7.929113 7.064505 4.649018 6.200177 4.295278 0.000000 6.320865 11.089490 5.672395 3.248996 2.148669 5.352189 4.627272 6.731219 7.166145 7.831779 2.205442 3.166896 6.225291 8.524753 9.097287 9.389158 1.078977 7.044400 7.139729 4.931429 4.866030 5.300302 7.807784 2.766496 4.182944 7.007967 5.574234 9.009052 9.962144 0.000000 6.798173 7.592437 2.696975 5.414523 6.089892 4.006217 4.981011 4.423349 5.721877 3.979380 6.550231 5.123791 2.195970 6.493252 4.998749 6.168311 6.882071 1.087311 2.100781 4.511674 5.936150 4.804857 3.119596 7.181299 4.429417 2.555814 3.095936 7.520017 5.117536 7.819750 0.000000 8.441925 9.929733 4.332711 6.443709 6.286412 5.673758 6.521234 6.471619 7.707799 6.306156 7.347003 5.749682 3.486276 8.633697 7.388537 8.475213 7.239786 2.110360 1.084007 5.858184 7.558549 6.488530 5.507415 8.135072 5.098511 4.110046 3.716640 9.601575 7.547239 7.977274 2.448219 0.000000 7.363353 9.783672 3.765272 5.463257 5.207254 4.870717 5.750145 5.894753 6.978660 6.130589 6.107382 4.874931 2.752360 8.066459 7.332687 8.205320 5.948330 2.111021 1.085686 4.741365 6.722902 6.012159 5.563820 6.839232 4.546375 3.502081 2.430741 8.936972 7.745333 6.580570 3.076089 1.848430 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4636011 0.1711388 0.1379448 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= 1.35D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.48D-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= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.27985910834 -1647.27985911 1 1.642015311453e+03 -7.101880367700e+03 2.200331092419e+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. 10192 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= 810000000 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 79.44% of shell-pairs survive, threshold= 0.20 IRatSp=79. 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= 2.69D+02 6.53D+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= 5.81D+01 1.00D+00. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 6.15D-01 6.37D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 4.06D-03 5.89D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 1.22D-05 2.93D-04. 93 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 2.23D-08 1.26D-05. 44 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 2.90D-11 4.28D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 3.94D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 635 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.976 2.977 201.527 14.350 -23.542 146.534 376.107 8.179 304.600 23.814 -56.203 240.149 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52271.700S Sat Nov 20 05:58:59 2021 -1.34817289e+00 4.21299909e-01 1.86615054e-01 2.76976210e+02 2.97697556e+00 2.01526840e+02 1.43495650e+01 -2.35424072e+01 1.46533913e+02 -0.9581 0.0019 0.0020 0.0024 2.9807 4.4907 26.6395 27.6733 32.7434 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 26.6352 27.6727 32.7396 42.3280 46.9606 64.4078 89.8449 108.2729 143.0604 157.6928 172.9859 196.9056 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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/CONF90/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 CONF90 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 1612.2898705295 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 -0.0357658103 0.000000 5.407621 0.000000 4.476076 6.734589 0.000000 4.355295 8.178506 2.913820 0.000000 6.318312 10.302949 4.219097 2.224365 0.000000 3.113240 6.077531 1.417072 2.476672 4.337391 0.000000 3.535493 6.763427 2.364205 1.451348 3.621621 1.537140 0.000000 2.749515 4.556558 2.439086 3.802460 5.813404 1.521323 2.519415 0.000000 1.765029 4.006072 3.729056 4.526124 6.626779 2.559211 3.296725 1.398201 0.000000 4.028652 4.015442 2.801973 4.735687 6.635902 2.532282 3.414405 1.397537 2.387223 0.000000 4.385697 8.926822 4.036241 1.383206 2.257411 3.394193 2.527323 4.653767 5.062773 5.786039 0.000000 5.620639 9.148111 3.111001 1.368710 1.314125 3.281716 2.523928 4.708047 5.645509 5.417786 2.205599 0.000000 4.964803 7.121983 1.434376 3.985953 4.902254 2.393538 3.643753 3.165706 4.292913 3.451591 4.871139 4.038107 0.000000 2.704309 2.717372 4.863769 5.844471 7.980169 3.846633 4.535391 2.443208 1.391383 2.782608 6.400786 6.953628 5.345557 0.000000 4.538154 2.727522 4.181430 6.007405 7.985317 3.824713 4.618941 2.437308 2.773639 1.390609 6.992379 6.764390 4.684241 2.422532 0.000000 3.999862 1.754832 5.025418 6.463104 8.564974 4.322710 5.064085 2.801742 2.390506 2.395740 7.240538 7.420423 5.489476 1.390338 1.391101 0.000000 5.665854 10.181384 4.669084 2.193569 1.377332 4.377185 3.605179 5.778282 6.319711 6.822165 1.370836 2.141425 5.341306 7.682687 8.104562 8.466521 0.000000 6.427850 7.964512 2.376220 4.932171 5.436377 3.675552 4.707392 4.366808 5.603868 4.265928 5.927509 4.611272 1.495527 6.535793 5.412609 6.436224 6.170501 0.000000 7.414971 9.257951 3.447009 5.562092 5.553767 4.720460 5.636132 5.585937 6.776801 5.585040 6.414803 4.992403 2.495852 7.768187 6.736204 7.732890 6.388320 1.329504 0.000000 2.730168 6.542383 2.066510 2.625116 4.274435 1.096659 2.146506 2.151354 2.737178 3.354295 3.124493 3.483858 2.505217 4.097975 4.536693 4.816221 4.080720 3.951048 4.818962 0.000000 2.959024 6.475112 3.312253 2.074683 4.279276 2.169248 1.090095 2.672281 2.985174 3.705187 2.670038 3.353583 4.506819 4.144419 4.693228 4.858718 3.952283 5.681477 6.645557 2.560032 0.000000 4.373672 6.734915 2.522641 2.086544 3.982236 2.148650 1.092201 2.828039 3.785915 3.290153 3.339403 2.740483 3.947278 4.842152 4.455046 5.102119 4.244129 4.744762 5.727226 3.036514 1.768444 0.000000 4.881400 4.875353 2.414706 4.687045 6.360624 2.698427 3.510845 2.132998 3.365030 1.082930 5.885977 5.104455 3.089098 3.865489 2.148140 3.381209 6.763376 3.574005 4.892879 3.633642 4.065480 3.173270 0.000000 3.755492 8.619793 4.555519 2.154187 3.317909 3.613709 2.819065 4.629762 4.733070 5.883843 1.077622 3.230999 5.360897 6.010928 6.963524 7.002445 2.246020 6.573468 7.152727 3.215851 2.550832 3.744088 6.173717 0.000000 6.133901 9.050495 2.836231 2.140675 2.138580 3.400785 2.818011 4.727780 5.853128 5.167437 3.233316 1.078615 3.794157 7.083665 6.516979 7.350741 3.194505 4.066735 4.466402 3.842966 3.797619 2.671529 4.656045 4.209637 0.000000 4.649974 6.332572 2.077317 4.678496 5.852325 2.608044 4.078331 2.852749 3.815891 3.039048 5.503597 4.957259 1.100119 4.693519 4.075270 4.783736 6.139993 2.139966 3.198869 2.664696 4.768367 4.416380 2.894824 5.816925 4.767028 0.000000 4.935446 7.834975 2.079128 3.860011 4.492218 2.703532 3.844119 3.719505 4.650559 4.306018 4.474711 3.883989 1.097607 5.817136 5.539616 6.178102 4.806907 2.149381 2.634657 2.379779 4.656817 4.372023 4.083638 4.961937 3.871467 1.780398 0.000000 2.827328 2.863224 5.826205 6.545424 8.684636 4.711767 5.308041 3.419345 2.153310 3.863695 6.927765 7.736730 6.260365 1.081099 3.404247 2.155335 8.244614 7.509317 8.706735 4.804490 4.760267 5.701069 4.946557 6.390014 7.964269 5.581297 6.626719 0.000000 5.620077 2.867553 4.805519 6.811017 8.703257 4.688309 5.442373 3.417721 3.855681 2.156428 7.885506 7.443293 5.246844 3.400224 1.082052 2.149328 8.941755 5.718671 7.028845 5.467021 5.597711 5.118818 2.488542 7.929113 7.064505 4.649018 6.200177 4.295278 0.000000 6.320865 11.089490 5.672395 3.248996 2.148669 5.352189 4.627272 6.731219 7.166145 7.831779 2.205442 3.166896 6.225291 8.524753 9.097287 9.389158 1.078977 7.044400 7.139729 4.931429 4.866030 5.300302 7.807784 2.766496 4.182944 7.007967 5.574234 9.009052 9.962144 0.000000 6.798173 7.592437 2.696975 5.414523 6.089892 4.006217 4.981011 4.423349 5.721877 3.979380 6.550231 5.123791 2.195970 6.493252 4.998749 6.168311 6.882071 1.087311 2.100781 4.511674 5.936150 4.804857 3.119596 7.181299 4.429417 2.555814 3.095936 7.520017 5.117536 7.819750 0.000000 8.441925 9.929733 4.332711 6.443709 6.286412 5.673758 6.521234 6.471619 7.707799 6.306156 7.347003 5.749682 3.486276 8.633697 7.388537 8.475213 7.239786 2.110360 1.084007 5.858184 7.558549 6.488530 5.507415 8.135072 5.098511 4.110046 3.716640 9.601575 7.547239 7.977274 2.448219 0.000000 7.363353 9.783672 3.765272 5.463257 5.207254 4.870717 5.750145 5.894753 6.978660 6.130589 6.107382 4.874931 2.752360 8.066459 7.332687 8.205320 5.948330 2.111021 1.085686 4.741365 6.722902 6.012159 5.563820 6.839232 4.546375 3.502081 2.430741 8.936972 7.745333 6.580570 3.076089 1.848430 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4636011 0.1711388 0.1379448 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= 1.35D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.48D-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= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.27985910826 -1647.27985910831 -0.000000000049 -1647.27985911 2 1.642015311559e+03 -7.101880365927e+03 2.200331090541e+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. PT685S Sat Nov 20 05:59:43 2021 GINC-BELVIS28 PAULAPLA 20-Nov-2021 0 Wavefunction imazalil CONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2798591 RMSD=3.759e-09 Dipole=1.4093733,0.1797039,-0.1061253 Quadrupole=-17.5706011,10.5380516,7.0325495,2.435816,5.5595125,2.3323088 PG=C01 [X(C14H14Cl2N2O1)] 0 0.4996438996 -1.9535476333 -1.9114990397 0 5.2926155897 -0.9584671675 0.3862401461 0 -0.9907757352 1.4578388868 0.5737277163 0 -2.8816110047 -0.7591191148 0.5601505197 0 -4.9610884608 0.0304665313 0.5714730649 0 -0.6625913068 0.1969929277 0.0163626726 0 -1.4560914824 -0.8472031626 0.8181186003 0 0.8303829706 -0.0880701766 0.0810963702 0 1.4467561187 -1.0439877879 -0.732089178 0 1.6375165915 0.5860084057 1.001564738 0 -3.5852956009 -1.4810122789 -0.386927455 0 -3.7612594633 0.1424286093 1.0956862687 0 -0.8593008746 2.5556631041 -0.3400171751 0 2.8079708773 -1.3209818748 -0.6526212177 0 3.00047449 0.3315460698 1.1082744965 0 3.5737468841 -0.6231335378 0.2745434417 0 -4.8615370613 -0.9814748613 -0.3575623436 0 -1.0735060043 3.827449475 0.4171340426 0 -2.0162586088 4.717913638 0.124092637 0 -0.9984272128 0.1503759931 -1.0265672743 0 -1.1180887821 -1.8519520713 0.564069777 0 -1.2684324305 -0.6815560065 1.8812502708 0 1.1735000169 1.3301392657 1.6369352612 0 -3.1202915265 -2.2652285434 -0.9614233324 0 -3.4535720399 0.8549654244 1.8447057243 0 0.1476964113 2.5436147007 -0.782818799 0 -1.5918354965 2.4516339866 -1.1507644169 0 3.2575916097 -2.0621908251 -1.2985517164 0 3.6108986568 0.8648187819 1.8251003748 0 -5.7118384133 -1.2972377078 -0.9419190667 0 -0.3923114794 3.999963133 1.2468673239 0 -2.1228612041 5.6385168373 0.686407307 0 -2.7164857441 4.556666564 -0.6897842082 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/CONF90/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 CONF90 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 1612.2898705295 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 -0.0357658103 0.000000 5.407621 0.000000 4.476076 6.734589 0.000000 4.355295 8.178506 2.913820 0.000000 6.318312 10.302949 4.219097 2.224365 0.000000 3.113240 6.077531 1.417072 2.476672 4.337391 0.000000 3.535493 6.763427 2.364205 1.451348 3.621621 1.537140 0.000000 2.749515 4.556558 2.439086 3.802460 5.813404 1.521323 2.519415 0.000000 1.765029 4.006072 3.729056 4.526124 6.626779 2.559211 3.296725 1.398201 0.000000 4.028652 4.015442 2.801973 4.735687 6.635902 2.532282 3.414405 1.397537 2.387223 0.000000 4.385697 8.926822 4.036241 1.383206 2.257411 3.394193 2.527323 4.653767 5.062773 5.786039 0.000000 5.620639 9.148111 3.111001 1.368710 1.314125 3.281716 2.523928 4.708047 5.645509 5.417786 2.205599 0.000000 4.964803 7.121983 1.434376 3.985953 4.902254 2.393538 3.643753 3.165706 4.292913 3.451591 4.871139 4.038107 0.000000 2.704309 2.717372 4.863769 5.844471 7.980169 3.846633 4.535391 2.443208 1.391383 2.782608 6.400786 6.953628 5.345557 0.000000 4.538154 2.727522 4.181430 6.007405 7.985317 3.824713 4.618941 2.437308 2.773639 1.390609 6.992379 6.764390 4.684241 2.422532 0.000000 3.999862 1.754832 5.025418 6.463104 8.564974 4.322710 5.064085 2.801742 2.390506 2.395740 7.240538 7.420423 5.489476 1.390338 1.391101 0.000000 5.665854 10.181384 4.669084 2.193569 1.377332 4.377185 3.605179 5.778282 6.319711 6.822165 1.370836 2.141425 5.341306 7.682687 8.104562 8.466521 0.000000 6.427850 7.964512 2.376220 4.932171 5.436377 3.675552 4.707392 4.366808 5.603868 4.265928 5.927509 4.611272 1.495527 6.535793 5.412609 6.436224 6.170501 0.000000 7.414971 9.257951 3.447009 5.562092 5.553767 4.720460 5.636132 5.585937 6.776801 5.585040 6.414803 4.992403 2.495852 7.768187 6.736204 7.732890 6.388320 1.329504 0.000000 2.730168 6.542383 2.066510 2.625116 4.274435 1.096659 2.146506 2.151354 2.737178 3.354295 3.124493 3.483858 2.505217 4.097975 4.536693 4.816221 4.080720 3.951048 4.818962 0.000000 2.959024 6.475112 3.312253 2.074683 4.279276 2.169248 1.090095 2.672281 2.985174 3.705187 2.670038 3.353583 4.506819 4.144419 4.693228 4.858718 3.952283 5.681477 6.645557 2.560032 0.000000 4.373672 6.734915 2.522641 2.086544 3.982236 2.148650 1.092201 2.828039 3.785915 3.290153 3.339403 2.740483 3.947278 4.842152 4.455046 5.102119 4.244129 4.744762 5.727226 3.036514 1.768444 0.000000 4.881400 4.875353 2.414706 4.687045 6.360624 2.698427 3.510845 2.132998 3.365030 1.082930 5.885977 5.104455 3.089098 3.865489 2.148140 3.381209 6.763376 3.574005 4.892879 3.633642 4.065480 3.173270 0.000000 3.755492 8.619793 4.555519 2.154187 3.317909 3.613709 2.819065 4.629762 4.733070 5.883843 1.077622 3.230999 5.360897 6.010928 6.963524 7.002445 2.246020 6.573468 7.152727 3.215851 2.550832 3.744088 6.173717 0.000000 6.133901 9.050495 2.836231 2.140675 2.138580 3.400785 2.818011 4.727780 5.853128 5.167437 3.233316 1.078615 3.794157 7.083665 6.516979 7.350741 3.194505 4.066735 4.466402 3.842966 3.797619 2.671529 4.656045 4.209637 0.000000 4.649974 6.332572 2.077317 4.678496 5.852325 2.608044 4.078331 2.852749 3.815891 3.039048 5.503597 4.957259 1.100119 4.693519 4.075270 4.783736 6.139993 2.139966 3.198869 2.664696 4.768367 4.416380 2.894824 5.816925 4.767028 0.000000 4.935446 7.834975 2.079128 3.860011 4.492218 2.703532 3.844119 3.719505 4.650559 4.306018 4.474711 3.883989 1.097607 5.817136 5.539616 6.178102 4.806907 2.149381 2.634657 2.379779 4.656817 4.372023 4.083638 4.961937 3.871467 1.780398 0.000000 2.827328 2.863224 5.826205 6.545424 8.684636 4.711767 5.308041 3.419345 2.153310 3.863695 6.927765 7.736730 6.260365 1.081099 3.404247 2.155335 8.244614 7.509317 8.706735 4.804490 4.760267 5.701069 4.946557 6.390014 7.964269 5.581297 6.626719 0.000000 5.620077 2.867553 4.805519 6.811017 8.703257 4.688309 5.442373 3.417721 3.855681 2.156428 7.885506 7.443293 5.246844 3.400224 1.082052 2.149328 8.941755 5.718671 7.028845 5.467021 5.597711 5.118818 2.488542 7.929113 7.064505 4.649018 6.200177 4.295278 0.000000 6.320865 11.089490 5.672395 3.248996 2.148669 5.352189 4.627272 6.731219 7.166145 7.831779 2.205442 3.166896 6.225291 8.524753 9.097287 9.389158 1.078977 7.044400 7.139729 4.931429 4.866030 5.300302 7.807784 2.766496 4.182944 7.007967 5.574234 9.009052 9.962144 0.000000 6.798173 7.592437 2.696975 5.414523 6.089892 4.006217 4.981011 4.423349 5.721877 3.979380 6.550231 5.123791 2.195970 6.493252 4.998749 6.168311 6.882071 1.087311 2.100781 4.511674 5.936150 4.804857 3.119596 7.181299 4.429417 2.555814 3.095936 7.520017 5.117536 7.819750 0.000000 8.441925 9.929733 4.332711 6.443709 6.286412 5.673758 6.521234 6.471619 7.707799 6.306156 7.347003 5.749682 3.486276 8.633697 7.388537 8.475213 7.239786 2.110360 1.084007 5.858184 7.558549 6.488530 5.507415 8.135072 5.098511 4.110046 3.716640 9.601575 7.547239 7.977274 2.448219 0.000000 7.363353 9.783672 3.765272 5.463257 5.207254 4.870717 5.750145 5.894753 6.978660 6.130589 6.107382 4.874931 2.752360 8.066459 7.332687 8.205320 5.948330 2.111021 1.085686 4.741365 6.722902 6.012159 5.563820 6.839232 4.546375 3.502081 2.430741 8.936972 7.745333 6.580570 3.076089 1.848430 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4636011 0.1711388 0.1379448 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= 1.35D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.48D-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= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.27985910826 -1647.27985911 1 1.642015311379e+03 -7.101880368581e+03 2.200331093375e+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 4.4260 280.13 0.0039 0.000 77 78 0.69516 77 79 0.12287 -1647.11720757 2 Singlet-A 4.4430 279.05 0.0111 0.000 77 78 -0.12242 77 79 0.69555 3 Singlet-A 4.9605 249.94 0.0080 0.000 72 79 0.33941 73 79 -0.15797 74 78 -0.20952 76 78 0.54899 4 Singlet-A 5.1801 239.35 0.0013 0.000 77 80 0.66355 77 81 -0.17512 77 82 -0.11530 5 Singlet-A 5.2544 235.96 0.0002 0.000 77 80 0.17109 77 81 0.68332 6 Singlet-A 5.3663 231.04 0.1512 0.000 72 78 -0.12711 74 78 0.11299 74 79 0.17941 75 79 -0.14128 76 79 0.62193 7 Singlet-A 5.4597 227.09 0.0044 0.000 72 78 -0.10646 74 78 -0.24399 75 78 0.55902 75 79 0.27379 76 79 0.14803 8 Singlet-A 5.4806 226.22 0.0027 0.000 74 78 0.29711 75 78 -0.13345 75 79 0.58816 76 78 0.14268 9 Singlet-A 5.5120 224.93 0.0017 0.000 71 78 -0.10046 72 78 0.13372 74 78 0.42559 75 78 0.40314 75 79 -0.21242 76 78 0.24050 76 79 -0.10052 10 Singlet-A 5.5392 223.83 0.0095 0.000 77 80 0.13219 77 82 0.64475 77 83 -0.13901 77 84 -0.12022 77 87 0.10464 PT22536.600S Sat Nov 20 06:23:14 2021 GINC-BELVIS28 PAULAPLA 20-Nov-2021 0 Electronic spectrum imazalil CONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2798591 RMSD=5.799e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.4996438996 -1.9535476333 -1.9114990397 0 5.2926155897 -0.9584671675 0.3862401461 0 -0.9907757352 1.4578388868 0.5737277163 0 -2.8816110047 -0.7591191148 0.5601505197 0 -4.9610884608 0.0304665313 0.5714730649 0 -0.6625913068 0.1969929277 0.0163626726 0 -1.4560914824 -0.8472031626 0.8181186003 0 0.8303829706 -0.0880701766 0.0810963702 0 1.4467561187 -1.0439877879 -0.732089178 0 1.6375165915 0.5860084057 1.001564738 0 -3.5852956009 -1.4810122789 -0.386927455 0 -3.7612594633 0.1424286093 1.0956862687 0 -0.8593008746 2.5556631041 -0.3400171751 0 2.8079708773 -1.3209818748 -0.6526212177 0 3.00047449 0.3315460698 1.1082744965 0 3.5737468841 -0.6231335378 0.2745434417 0 -4.8615370613 -0.9814748613 -0.3575623436 0 -1.0735060043 3.827449475 0.4171340426 0 -2.0162586088 4.717913638 0.124092637 0 -0.9984272128 0.1503759931 -1.0265672743 0 -1.1180887821 -1.8519520713 0.564069777 0 -1.2684324305 -0.6815560065 1.8812502708 0 1.1735000169 1.3301392657 1.6369352612 0 -3.1202915265 -2.2652285434 -0.9614233324 0 -3.4535720399 0.8549654244 1.8447057243 0 0.1476964113 2.5436147007 -0.782818799 0 -1.5918354965 2.4516339866 -1.1507644169 0 3.2575916097 -2.0621908251 -1.2985517164 0 3.6108986568 0.8648187819 1.8251003748 0 -5.7118384133 -1.2972377078 -0.9419190667 0 -0.3923114794 3.999963133 1.2468673239 0 -2.1228612041 5.6385168373 0.686407307 0 -2.7164857441 4.556666564 -0.6897842082 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/CONF90/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 CONF90 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 1612.2898705295 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 -0.0357658103 0.000000 5.407621 0.000000 4.476076 6.734589 0.000000 4.355295 8.178506 2.913820 0.000000 6.318312 10.302949 4.219097 2.224365 0.000000 3.113240 6.077531 1.417072 2.476672 4.337391 0.000000 3.535493 6.763427 2.364205 1.451348 3.621621 1.537140 0.000000 2.749515 4.556558 2.439086 3.802460 5.813404 1.521323 2.519415 0.000000 1.765029 4.006072 3.729056 4.526124 6.626779 2.559211 3.296725 1.398201 0.000000 4.028652 4.015442 2.801973 4.735687 6.635902 2.532282 3.414405 1.397537 2.387223 0.000000 4.385697 8.926822 4.036241 1.383206 2.257411 3.394193 2.527323 4.653767 5.062773 5.786039 0.000000 5.620639 9.148111 3.111001 1.368710 1.314125 3.281716 2.523928 4.708047 5.645509 5.417786 2.205599 0.000000 4.964803 7.121983 1.434376 3.985953 4.902254 2.393538 3.643753 3.165706 4.292913 3.451591 4.871139 4.038107 0.000000 2.704309 2.717372 4.863769 5.844471 7.980169 3.846633 4.535391 2.443208 1.391383 2.782608 6.400786 6.953628 5.345557 0.000000 4.538154 2.727522 4.181430 6.007405 7.985317 3.824713 4.618941 2.437308 2.773639 1.390609 6.992379 6.764390 4.684241 2.422532 0.000000 3.999862 1.754832 5.025418 6.463104 8.564974 4.322710 5.064085 2.801742 2.390506 2.395740 7.240538 7.420423 5.489476 1.390338 1.391101 0.000000 5.665854 10.181384 4.669084 2.193569 1.377332 4.377185 3.605179 5.778282 6.319711 6.822165 1.370836 2.141425 5.341306 7.682687 8.104562 8.466521 0.000000 6.427850 7.964512 2.376220 4.932171 5.436377 3.675552 4.707392 4.366808 5.603868 4.265928 5.927509 4.611272 1.495527 6.535793 5.412609 6.436224 6.170501 0.000000 7.414971 9.257951 3.447009 5.562092 5.553767 4.720460 5.636132 5.585937 6.776801 5.585040 6.414803 4.992403 2.495852 7.768187 6.736204 7.732890 6.388320 1.329504 0.000000 2.730168 6.542383 2.066510 2.625116 4.274435 1.096659 2.146506 2.151354 2.737178 3.354295 3.124493 3.483858 2.505217 4.097975 4.536693 4.816221 4.080720 3.951048 4.818962 0.000000 2.959024 6.475112 3.312253 2.074683 4.279276 2.169248 1.090095 2.672281 2.985174 3.705187 2.670038 3.353583 4.506819 4.144419 4.693228 4.858718 3.952283 5.681477 6.645557 2.560032 0.000000 4.373672 6.734915 2.522641 2.086544 3.982236 2.148650 1.092201 2.828039 3.785915 3.290153 3.339403 2.740483 3.947278 4.842152 4.455046 5.102119 4.244129 4.744762 5.727226 3.036514 1.768444 0.000000 4.881400 4.875353 2.414706 4.687045 6.360624 2.698427 3.510845 2.132998 3.365030 1.082930 5.885977 5.104455 3.089098 3.865489 2.148140 3.381209 6.763376 3.574005 4.892879 3.633642 4.065480 3.173270 0.000000 3.755492 8.619793 4.555519 2.154187 3.317909 3.613709 2.819065 4.629762 4.733070 5.883843 1.077622 3.230999 5.360897 6.010928 6.963524 7.002445 2.246020 6.573468 7.152727 3.215851 2.550832 3.744088 6.173717 0.000000 6.133901 9.050495 2.836231 2.140675 2.138580 3.400785 2.818011 4.727780 5.853128 5.167437 3.233316 1.078615 3.794157 7.083665 6.516979 7.350741 3.194505 4.066735 4.466402 3.842966 3.797619 2.671529 4.656045 4.209637 0.000000 4.649974 6.332572 2.077317 4.678496 5.852325 2.608044 4.078331 2.852749 3.815891 3.039048 5.503597 4.957259 1.100119 4.693519 4.075270 4.783736 6.139993 2.139966 3.198869 2.664696 4.768367 4.416380 2.894824 5.816925 4.767028 0.000000 4.935446 7.834975 2.079128 3.860011 4.492218 2.703532 3.844119 3.719505 4.650559 4.306018 4.474711 3.883989 1.097607 5.817136 5.539616 6.178102 4.806907 2.149381 2.634657 2.379779 4.656817 4.372023 4.083638 4.961937 3.871467 1.780398 0.000000 2.827328 2.863224 5.826205 6.545424 8.684636 4.711767 5.308041 3.419345 2.153310 3.863695 6.927765 7.736730 6.260365 1.081099 3.404247 2.155335 8.244614 7.509317 8.706735 4.804490 4.760267 5.701069 4.946557 6.390014 7.964269 5.581297 6.626719 0.000000 5.620077 2.867553 4.805519 6.811017 8.703257 4.688309 5.442373 3.417721 3.855681 2.156428 7.885506 7.443293 5.246844 3.400224 1.082052 2.149328 8.941755 5.718671 7.028845 5.467021 5.597711 5.118818 2.488542 7.929113 7.064505 4.649018 6.200177 4.295278 0.000000 6.320865 11.089490 5.672395 3.248996 2.148669 5.352189 4.627272 6.731219 7.166145 7.831779 2.205442 3.166896 6.225291 8.524753 9.097287 9.389158 1.078977 7.044400 7.139729 4.931429 4.866030 5.300302 7.807784 2.766496 4.182944 7.007967 5.574234 9.009052 9.962144 0.000000 6.798173 7.592437 2.696975 5.414523 6.089892 4.006217 4.981011 4.423349 5.721877 3.979380 6.550231 5.123791 2.195970 6.493252 4.998749 6.168311 6.882071 1.087311 2.100781 4.511674 5.936150 4.804857 3.119596 7.181299 4.429417 2.555814 3.095936 7.520017 5.117536 7.819750 0.000000 8.441925 9.929733 4.332711 6.443709 6.286412 5.673758 6.521234 6.471619 7.707799 6.306156 7.347003 5.749682 3.486276 8.633697 7.388537 8.475213 7.239786 2.110360 1.084007 5.858184 7.558549 6.488530 5.507415 8.135072 5.098511 4.110046 3.716640 9.601575 7.547239 7.977274 2.448219 0.000000 7.363353 9.783672 3.765272 5.463257 5.207254 4.870717 5.750145 5.894753 6.978660 6.130589 6.107382 4.874931 2.752360 8.066459 7.332687 8.205320 5.948330 2.111021 1.085686 4.741365 6.722902 6.012159 5.563820 6.839232 4.546375 3.502081 2.430741 8.936972 7.745333 6.580570 3.076089 1.848430 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4636011 0.1711388 0.1379448 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= 1.09D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 7.52D-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= 977 977 977 977 977 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28391996805 -1647.34129523779 -0.057375269741 -1647.34110655463 0.000188683162 -1647.34168333490 -0.000576780266 -1647.34170716533 -0.000023830437 -1647.34171248338 -0.000005318049 -1647.34171342553 -0.000000942146 -1647.34171345143 -0.000000025904 -1647.34171345956 -0.000000008131 -1647.34171346041 -0.000000000844 -1647.34171346042 -0.000000000015 -1647.34171346020 0.000000000220 -1647.34171346 12 1.641743460091e+03 -7.101999020785e+03 2.200659742515e+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. PT22299.900S Sat Nov 20 06:46:29 2021 GINC-BELVIS28 PAULAPLA 20-Nov-2021 0 Single Point imazalil CONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3417135 RMSD=6.560e-09 Dipole=1.3755544,0.1803741,-0.0847403 Quadrupole=-17.2659791,10.2962864,6.9696927,2.3274837,5.2429621,2.2214037 PG=C01 [X(C14H14Cl2N2O1)] 0 0.4996438996 -1.9535476333 -1.9114990397 0 5.2926155897 -0.9584671675 0.3862401461 0 -0.9907757352 1.4578388868 0.5737277163 0 -2.8816110047 -0.7591191148 0.5601505197 0 -4.9610884608 0.0304665313 0.5714730649 0 -0.6625913068 0.1969929277 0.0163626726 0 -1.4560914824 -0.8472031626 0.8181186003 0 0.8303829706 -0.0880701766 0.0810963702 0 1.4467561187 -1.0439877879 -0.732089178 0 1.6375165915 0.5860084057 1.001564738 0 -3.5852956009 -1.4810122789 -0.386927455 0 -3.7612594633 0.1424286093 1.0956862687 0 -0.8593008746 2.5556631041 -0.3400171751 0 2.8079708773 -1.3209818748 -0.6526212177 0 3.00047449 0.3315460698 1.1082744965 0 3.5737468841 -0.6231335378 0.2745434417 0 -4.8615370613 -0.9814748613 -0.3575623436 0 -1.0735060043 3.827449475 0.4171340426 0 -2.0162586088 4.717913638 0.124092637 0 -0.9984272128 0.1503759931 -1.0265672743 0 -1.1180887821 -1.8519520713 0.564069777 0 -1.2684324305 -0.6815560065 1.8812502708 0 1.1735000169 1.3301392657 1.6369352612 0 -3.1202915265 -2.2652285434 -0.9614233324 0 -3.4535720399 0.8549654244 1.8447057243 0 0.1476964113 2.5436147007 -0.782818799 0 -1.5918354965 2.4516339866 -1.1507644169 0 3.2575916097 -2.0621908251 -1.2985517164 0 3.6108986568 0.8648187819 1.8251003748 0 -5.7118384133 -1.2972377078 -0.9419190667 0 -0.3923114794 3.999963133 1.2468673239 0 -2.1228612041 5.6385168373 0.686407307 0 -2.7164857441 4.556666564 -0.6897842082