Gaussian 16 GINC-CIBELES2-326 PAULAPLA Optimization penconazole CONF25 gas EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589354/Gau-2427.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589354/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF25/opt-b3lyp #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 penconazole CONF25 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7347 1.7238 1.3356 1.4418 1.3404 1.3116 1.3085 1.3486 1.5279 1.538 1.5109 1.0941 1.5243 1.0951 1.0922 1.091 1.0898 1.3942 1.3926 1.5216 1.0942 1.0929 1.3862 1.3836 1.0821 1.0912 1.0898 1.0909 1.3832 1.0806 1.3845 1.0808 1.0798 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.9121 109.5622 128.4642 102.7111 102.5402 112.6187 114.4286 106.9897 107.3205 107.2762 107.897 113.4517 110.8227 108.2247 110.3388 108.7766 104.8202 113.3382 107.9144 107.4421 109.8565 110.5736 107.5033 121.9915 121.5547 116.3759 112.3173 108.9858 110.4446 109.5659 109.4929 105.8233 120.4153 117.0492 122.5323 122.5421 119.248 118.2082 111.3264 111.3844 111.3686 107.5213 107.4232 107.6106 118.9402 120.3736 120.6861 119.0647 120.4775 120.4576 110.3158 123.0502 126.6331 119.4487 120.0143 120.5367 114.8699 121.7845 123.3452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -177.6611 -0.2885 94.199 -143.9131 -28.2622 -82.6385 39.2494 154.9003 0.2554 179.9263 177.4067 -2.9223 0.2396 -179.5134 -0.0996 -179.7558 -0.0933 179.6554 175.7864 -59.4406 54.974 -61.2926 63.4804 177.895 58.1601 -177.0669 -62.6523 -62.2291 176.9739 58.4772 170.956 50.1591 -68.3376 55.2278 -65.5692 175.9342 148.9629 -34.3635 -85.2957 91.3779 30.0204 -153.306 -176.4808 -54.8758 60.9731 58.4858 -179.9093 -64.0604 -55.98 65.625 -178.5262 -1.4582 177.8753 -178.2944 1.039 -177.6672 2.8101 -0.816 179.6612 -60.2884 179.7139 59.5741 178.4384 58.4407 -61.699 62.794 -57.2037 -177.3435 178.8102 -1.0835 -0.5443 179.562 0.1054 -179.7475 179.6329 -0.22 179.984 -0.2244 -0.1226 179.6689 -179.7729 0.4367 0.0801 -179.7103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 802 520 1519.8485887871 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= 502 RedAO= T EigKep= 1.22D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.71D-07 NBFU= 500 Berny optimization. local minimum Step number 13 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00205 0.00356 0.00470 0.00509 0.00696 0.01541 0.01760 0.02154 0.02226 0.02247 0.02271 0.02289 0.02298 0.02300 0.02304 0.02606 0.02614 0.03582 0.03639 0.04099 0.04295 0.04837 0.04892 0.05078 0.05402 0.05542 0.05594 0.05698 0.06048 0.07201 0.08380 0.08701 0.09696 0.12205 0.12394 0.12700 0.15535 0.15762 0.15992 0.16001 0.16003 0.16007 0.16016 0.16105 0.16981 0.18036 0.18788 0.21973 0.22155 0.22494 0.23479 0.24079 0.24702 0.24878 0.24923 0.25027 0.28097 0.29169 0.29678 0.30308 0.30392 0.32121 0.32841 0.33869 0.34323 0.34443 0.34556 0.34626 0.34692 0.34726 0.34800 0.34845 0.35205 0.35318 0.35450 0.35882 0.35925 0.36048 0.36294 0.36878 0.39263 0.43617 0.45140 0.47785 0.47997 0.48599 0.49496 0.53278 0.53563 0.56291 0.59660 0.72275 -1.92050742e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33910 3.31651 2.56693 2.75128 2.55345 2.50150 2.49698 2.57268 2.90275 2.92644 2.87355 2.06691 2.89598 2.07180 2.06641 2.06235 2.06088 2.64907 2.64600 2.89298 2.07231 2.06913 2.63058 2.62755 2.04586 2.06875 2.06577 2.06791 2.62490 2.04285 2.62708 2.04475 2.04022 2.03942 2.12656 1.90921 2.24542 1.78975 1.79156 1.95727 2.00660 1.87081 1.88126 1.86307 1.87816 1.98454 1.92738 1.88360 1.92350 1.90444 1.83365 1.97115 1.88072 1.86891 1.91918 1.92992 1.89131 2.12829 2.12513 2.02868 1.96200 1.90031 1.91984 1.91402 1.91296 1.85139 2.10480 2.03553 2.14283 2.13911 2.07782 2.06621 1.93821 1.94397 1.93967 1.88031 1.87682 1.88203 2.07019 2.10401 2.10898 2.07544 2.10872 2.09902 1.92771 2.14405 2.21140 2.08095 2.09226 2.10998 2.00652 2.12380 2.15285 -3.08594 -0.00669 1.67114 -2.48880 -0.45741 -1.39513 0.72811 2.75950 0.00736 -3.14119 3.08113 -0.06741 0.00412 -3.13114 -0.00447 -3.13878 0.00010 3.13524 3.03349 -1.07706 0.91827 -1.09255 1.08009 3.07542 0.99424 -3.11631 -1.12098 -1.10411 3.07767 0.98975 2.95323 0.85183 -1.23609 0.93977 -1.16163 3.03364 2.62480 -0.56882 -1.46140 1.62816 0.54209 -2.65153 -3.11470 -0.99027 1.03158 0.99377 3.11819 -1.14314 -1.01116 1.11326 3.13511 -0.02230 3.11146 -3.11458 0.01917 -3.10646 0.04484 -0.01408 3.13722 -1.05555 3.13187 1.03293 3.11103 1.01527 -1.08367 1.08524 -1.01052 -3.10946 3.12269 -0.01588 -0.01136 3.13325 0.00142 -3.13658 3.13336 -0.00463 3.14052 -0.00246 -0.00410 3.13611 -3.13574 0.00725 0.00228 -3.13792 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00020 -0.00018 -0.00021 -0.00018 -0.00016 -0.00018 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00006 -0.00004 -0.00006 -0.00008 -0.00006 -0.00008 -0.00007 -0.00005 -0.00007 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00005 0.00001 -0.00001 0.00003 0.00015 0.00016 0.00012 0.00013 0.00014 0.00015 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.33911 3.31651 2.56694 2.75126 2.55344 2.50149 2.49699 2.57269 2.90274 2.92643 2.87354 2.06691 2.89598 2.07181 2.06641 2.06235 2.06089 2.64907 2.64601 2.89298 2.07231 2.06914 2.63060 2.62756 2.04586 2.06875 2.06577 2.06791 2.62491 2.04284 2.62709 2.04475 2.04022 2.03942 2.12656 1.90920 2.24543 1.78975 1.79156 1.95726 2.00657 1.87082 1.88127 1.86308 1.87818 1.98456 1.92737 1.88360 1.92350 1.90444 1.83364 1.97117 1.88073 1.86892 1.91919 1.92991 1.89128 2.12831 2.12512 2.02867 1.96201 1.90030 1.91985 1.91402 1.91296 1.85137 2.10480 2.03553 2.14283 2.13911 2.07782 2.06621 1.93821 1.94397 1.93968 1.88030 1.87681 1.88202 2.07019 2.10401 2.10898 2.07544 2.10871 2.09902 1.92771 2.14407 2.21138 2.08096 2.09225 2.10997 2.00652 2.12380 2.15284 -3.08590 -0.00667 1.67094 -2.48898 -0.45761 -1.39531 0.72795 2.75932 0.00733 -3.14120 3.08108 -0.06745 0.00411 -3.13114 -0.00445 -3.13877 0.00009 3.13522 3.03343 -1.07710 0.91821 -1.09262 1.08002 3.07534 0.99418 -3.11636 -1.12104 -1.10412 3.07764 0.98977 2.95327 0.85184 -1.23603 0.93978 -1.16164 3.03367 2.62495 -0.56866 -1.46128 1.62829 0.54223 -2.65138 -3.11474 -0.99031 1.03152 0.99372 3.11814 -1.14321 -1.01121 1.11322 3.13506 -0.02231 3.11144 -3.11460 0.01915 -3.10645 0.04485 -0.01407 3.13724 -1.05558 3.13185 1.03291 3.11101 1.01525 -1.08369 1.08523 -1.01053 -3.10947 3.12270 -0.01588 -0.01134 3.13327 0.00142 -3.13658 3.13336 -0.00463 3.14052 -0.00246 -0.00409 3.13611 -3.13575 0.00724 0.00227 -3.13793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000520 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.812294e-09 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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.767 1.755 1.3584 1.4559 1.3512 1.3237 1.3213 1.3614 1.5361 1.5486 1.5206 1.0938 1.5325 1.0964 1.0935 1.0913 1.0906 1.4018 1.4002 1.5309 1.0966 1.0949 1.392 1.3904 1.0826 1.0947 1.0932 1.0943 1.389 1.081 1.3902 1.082 1.0796 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.843 109.3897 128.6531 102.5449 102.649 112.1431 114.9695 107.1895 107.7883 106.7462 107.6108 113.706 110.4305 107.9224 110.2085 109.1164 105.0604 112.9387 107.7576 107.0804 109.9612 110.5762 108.364 121.9423 121.7608 116.2345 112.4141 108.8796 109.999 109.6655 109.6048 106.0766 120.596 116.6275 122.7751 122.562 119.0506 118.3851 111.051 111.3811 111.1348 107.7336 107.5336 107.8323 118.613 120.5511 120.8357 118.9138 120.8208 120.2651 110.4496 122.8452 126.7039 119.2295 119.8774 120.8931 114.9653 121.6845 123.3491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -176.8115 -0.3833 95.7492 -142.5976 -26.2076 -79.9353 41.7179 158.1079 0.4214 -179.9767 176.5357 -3.8625 0.2359 -179.4011 -0.2559 -179.8386 0.0055 179.6358 173.8062 -61.7109 52.6131 -62.5984 61.8845 176.2086 56.9659 -178.5512 -64.2272 -63.2611 176.3373 56.7086 169.2079 48.8062 -70.8225 53.845 -66.5567 173.8147 150.3899 -32.5909 -83.7322 93.287 31.0595 -151.9213 -178.4591 -56.7383 59.105 56.9386 178.6594 -65.4973 -57.9354 63.7853 179.6287 -1.2779 178.2733 -178.4526 1.0986 -177.9869 2.5693 -0.8067 179.7495 -60.4787 179.4429 59.1826 178.249 58.1707 -62.0897 62.1796 -57.8988 -178.1591 178.917 -0.91 -0.6508 179.5222 0.0811 -179.7128 179.5284 -0.2655 179.9387 -0.1408 -0.2348 179.6857 -179.6646 0.4154 0.1305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0362466561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342679 0.000000 4.403127 8.052459 0.000000 5.680956 8.945378 1.335556 0.000000 5.729097 10.068747 2.174126 2.242109 0.000000 3.080581 6.039544 2.490206 3.333980 4.365419 0.000000 4.481236 6.829884 3.045422 3.313060 4.684528 1.527939 0.000000 3.554765 6.627349 1.441818 2.428660 3.576689 1.537970 2.550979 0.000000 2.720655 4.529297 3.762043 4.653304 5.738941 1.510901 2.554775 2.455970 0.000000 4.850983 6.850057 4.426848 4.724063 5.826777 2.551877 1.524343 3.919506 3.100709 0.000000 1.734735 3.973066 4.504961 5.607352 6.305407 2.541383 3.801987 3.255647 1.394199 4.146850 0.000000 3.985482 3.977547 4.649202 5.286671 6.743223 2.534596 2.977210 3.305192 1.392563 3.382651 2.368141 0.000000 6.362161 8.026029 5.357098 5.306946 6.517082 3.902609 2.529908 5.077133 4.525230 1.521599 5.640550 4.552489 0.000000 2.667929 2.688747 5.790641 6.860124 7.642033 3.826908 4.948430 4.463686 2.438009 5.134109 1.386175 2.759524 6.560310 0.000000 4.491176 2.697356 5.901391 6.592778 8.008888 3.819626 4.335331 4.496458 2.434465 4.529594 2.757527 1.383639 5.637612 2.403365 0.000000 4.461475 8.826061 1.340381 2.186121 1.308544 3.322373 3.984525 2.505931 4.586588 5.157984 5.044991 5.677208 6.103978 6.367275 6.882839 0.000000 3.960124 1.723783 6.379757 7.276503 8.395691 4.315805 5.151608 4.965097 2.805530 5.281880 2.385480 2.385875 6.547238 1.383245 1.384467 7.170658 0.000000 6.297680 10.068935 2.067596 1.311622 1.348644 4.295113 4.280254 3.458158 5.700605 5.536914 6.524130 6.474879 6.023043 7.834822 7.789545 2.073035 8.385191 0.000000 2.591637 6.473353 2.681661 3.680252 4.132924 1.094141 2.123377 2.135878 2.120379 2.744119 2.652643 3.366771 4.134988 4.021885 4.529899 3.066011 4.779361 4.361293 0.000000 5.183785 6.766765 3.412197 3.420583 5.199085 2.173316 1.095058 2.806975 2.853887 2.164055 4.232482 2.796117 2.772870 5.217325 4.117579 4.565498 5.158639 4.555973 3.047222 0.000000 5.002281 7.871481 2.661815 2.656706 3.916467 2.138083 1.092224 2.730886 3.470288 2.142052 4.624082 4.017597 2.728128 5.866056 5.391436 3.470787 6.174370 3.431873 2.442653 1.733197 0.000000 2.998459 6.314052 2.058326 3.229888 3.922197 2.166879 3.487612 1.090958 2.607449 4.712220 2.939148 3.583027 5.994892 4.057874 4.548655 2.703658 4.736520 4.082208 2.499205 3.786957 3.743156 0.000000 4.388709 6.568208 2.051423 2.532355 4.187810 2.175053 2.796134 1.089757 2.766833 4.241654 3.741965 3.157144 5.240678 4.756440 4.299924 3.306064 4.977434 3.757966 3.050059 2.608986 3.057000 1.758663 0.000000 4.488771 7.161981 4.533977 4.991895 5.669884 2.749293 2.146181 4.165291 3.384218 1.094176 4.145175 3.996616 2.151185 5.204568 5.085311 4.993939 5.596136 5.614177 2.488270 3.059625 2.497602 4.832772 4.728246 0.000000 4.734597 5.945077 5.054881 5.472587 6.660145 2.818078 2.163756 4.262739 2.789121 1.092883 3.744538 2.791541 2.149294 4.494928 3.726602 5.852440 4.475270 6.398247 3.122868 2.532206 3.054871 4.918922 4.495628 1.744631 0.000000 4.858075 4.818777 4.615816 4.982936 6.698189 2.734123 2.647322 3.419879 2.140715 3.137384 3.356336 1.082093 4.028159 3.841436 2.121507 5.778312 3.357767 6.223310 3.707433 2.109576 3.646096 3.964285 3.045631 3.986967 2.670062 0.000000 6.910493 7.991230 5.630142 5.431996 6.947925 4.242436 2.799531 5.265802 4.738170 2.171096 5.973009 4.468985 1.091198 6.793910 5.496998 6.550946 6.577276 6.275694 4.715754 2.596280 3.086274 6.228262 5.201366 3.067901 2.519871 3.731266 0.000000 6.843857 8.278874 6.332166 6.350994 7.420820 4.714243 3.481303 6.009547 5.164470 2.170773 6.140989 5.156156 1.089820 6.949312 6.083839 6.994027 6.912803 7.011114 4.820783 3.776934 3.733595 6.862076 6.226658 2.494121 2.484695 4.723305 1.759110 0.000000 6.744836 8.940164 5.175962 4.958289 6.009380 4.203429 2.794513 5.196888 5.117798 2.171398 6.235888 5.315619 1.090903 7.287207 6.504536 5.801275 7.392405 5.481801 4.323028 3.127214 2.543587 6.168920 5.416919 2.515046 3.065959 4.775890 1.758879 1.759876 0.000000 2.789659 2.840349 6.500560 7.655052 8.214625 4.686563 5.891284 5.247399 3.411356 6.026087 2.145691 3.840098 7.475935 1.080607 3.385498 6.916169 2.146327 8.545943 4.707126 6.239627 6.756292 4.687505 5.628305 5.961598 5.403520 4.922038 7.780660 7.804844 8.180968 0.000000 5.571852 2.850324 6.678908 7.228083 8.818621 4.678761 4.959804 5.299988 3.408765 5.092572 3.838273 2.144628 5.989459 3.383938 1.080763 7.749265 2.145165 8.475538 5.470266 4.547110 6.014210 5.433606 4.933941 5.777777 4.238292 2.443387 5.672347 6.391551 6.909564 4.280849 0.000000 3.796351 8.559125 2.131032 3.213804 2.136464 3.484405 4.432135 2.835446 4.548380 5.452003 4.704775 5.784875 6.559756 5.990094 6.880041 1.079807 6.958428 3.131847 2.990925 5.129438 4.090228 2.671094 3.788575 5.133732 6.041645 6.077569 7.099820 7.361123 6.347469 6.392426 7.830074 0.000000 7.363170 11.018103 3.106731 2.091468 2.140464 5.233039 5.001371 4.444376 6.649727 6.193866 7.544978 7.327214 6.453253 8.848883 8.657491 3.114327 9.336199 1.078650 5.335308 5.172822 4.065816 5.115446 4.607216 6.317259 7.110199 6.964027 6.638246 7.434947 5.788972 9.589525 9.276892 4.144063 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5521899 0.1787714 0.1558116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397912 0.000000 4.386086 8.131331 0.000000 5.697343 9.062967 1.358358 0.000000 5.692995 10.145642 2.195308 2.264279 0.000000 3.114399 6.091597 2.505060 3.376694 4.382108 0.000000 4.534966 6.896549 3.060804 3.352161 4.696389 1.536069 0.000000 3.560785 6.699772 1.455914 2.460003 3.611983 1.548603 2.559471 0.000000 2.758409 4.571438 3.790465 4.714296 5.767123 1.520616 2.577558 2.479768 0.000000 4.935024 6.944694 4.432183 4.749951 5.800307 2.569213 1.532488 3.938706 3.145751 0.000000 1.766975 4.008235 4.516067 5.652247 6.312959 2.555964 3.834919 3.269354 1.401829 4.210790 0.000000 4.029549 4.015691 4.710431 5.383046 6.805866 2.552319 3.001359 3.354101 1.400205 3.422114 2.379293 0.000000 6.459708 8.103534 5.381394 5.344592 6.520941 3.928629 2.545838 5.101296 4.563988 1.530900 5.703562 4.572334 0.000000 2.695332 2.718516 5.817008 6.921971 7.662753 3.849054 4.989145 4.491941 2.452687 5.207698 1.392045 2.775773 6.628597 0.000000 4.535311 2.728280 5.967258 6.696127 8.076542 3.843141 4.368183 4.549996 2.447366 4.582753 2.769606 1.390442 5.668408 2.417640 0.000000 4.412097 8.884266 1.351230 2.211259 1.321345 3.324375 3.985242 2.530423 4.598220 5.130380 5.036665 5.721153 6.106342 6.372201 6.930732 0.000000 3.993916 1.755024 6.425776 7.359701 8.439956 4.336596 5.187403 5.005465 2.816439 5.346599 2.391482 2.394813 6.597455 1.389038 1.390191 7.196949 0.000000 6.293507 10.176992 2.092493 1.323736 1.361405 4.329647 4.310174 3.495422 5.752062 5.537745 6.557234 6.563254 6.045560 7.884084 7.885331 2.094566 8.458450 0.000000 2.625419 6.516076 2.673644 3.701372 4.117786 1.093760 2.132807 2.137887 2.124848 2.754991 2.664930 3.375637 4.169509 4.038109 4.543890 3.036137 4.791906 4.368732 0.000000 5.223761 6.814946 3.459123 3.500767 5.256145 2.176514 1.096351 2.824635 2.859724 2.170547 4.246761 2.804526 2.774434 5.239254 4.134150 4.602911 5.176416 4.633785 3.052923 0.000000 5.048678 7.934207 2.648643 2.654157 3.912519 2.142200 1.093497 2.713098 3.488193 2.154495 4.652134 4.038252 2.764088 5.901649 5.420627 3.457838 6.205613 3.432905 2.459780 1.738027 0.000000 2.992365 6.375507 2.068798 3.254904 3.963254 2.177873 3.498603 1.091346 2.623730 4.738176 2.943946 3.621564 6.024862 4.076128 4.591944 2.736386 4.767102 4.118424 2.509080 3.797664 3.733994 0.000000 4.417384 6.683335 2.059548 2.544454 4.220893 2.185094 2.788631 1.090573 2.812574 4.256240 3.782742 3.237994 5.243473 4.819973 4.392587 3.332749 5.057793 3.784499 3.052031 2.611855 3.004987 1.769274 0.000000 4.606901 7.294932 4.514532 4.981588 5.593650 2.780014 2.153761 4.184483 3.458130 1.096620 4.247698 4.061330 2.162445 5.318382 5.168619 4.931032 5.697718 5.565589 2.514374 3.066719 2.497803 4.868936 4.742075 0.000000 4.790802 6.033215 5.059499 5.511288 6.631632 2.814946 2.166832 4.278372 2.815217 1.094939 3.786177 2.825082 2.160418 4.552372 3.777750 5.816157 4.532489 6.408570 3.100309 2.542335 3.063133 4.935181 4.526959 1.751138 0.000000 4.900969 4.858121 4.691366 5.095966 6.777587 2.748696 2.661816 3.475174 2.145885 3.154146 3.367031 1.082621 4.020745 3.858258 2.129941 5.836933 3.368730 6.329579 3.712568 2.115362 3.659995 4.007655 3.130607 4.021057 2.686762 0.000000 6.979731 8.024882 5.673255 5.502340 6.992490 4.255495 2.813689 5.286958 4.748299 2.178549 6.001733 4.456539 1.094733 6.823297 5.489728 6.579313 6.587175 6.343360 4.737714 2.595644 3.130062 6.246560 5.202018 3.078622 2.524900 3.696669 0.000000 6.952237 8.374574 6.349739 6.381433 7.401952 4.742675 3.499474 6.037196 5.212725 2.181483 6.217213 5.186872 1.093156 7.034442 6.128746 6.979754 6.980398 7.016539 4.852867 3.785435 3.767261 6.897406 6.240130 2.505351 2.501905 4.724745 1.767045 0.000000 6.855894 9.021183 5.191022 4.968780 6.010153 4.234139 2.804701 5.212809 5.160568 2.179264 6.307447 5.334786 1.094290 7.362638 6.534632 5.806913 7.445409 5.484345 4.375497 3.115888 2.575444 6.196274 5.393842 2.527089 3.076908 4.764493 1.765705 1.767797 0.000000 2.809442 2.864410 6.516308 7.705246 8.221665 4.708781 5.933350 5.269387 3.426749 6.103970 2.153196 3.856775 7.552955 1.081028 3.399795 6.909363 2.153465 8.581941 4.725706 6.262201 6.793573 4.699904 5.684913 6.082996 5.462738 4.939282 7.816980 7.900821 8.267879 0.000000 5.617169 2.870502 6.761347 7.351085 8.905621 4.707201 4.996443 5.364545 3.425026 5.143976 3.851640 2.155415 6.013313 3.396740 1.082036 7.813787 2.149351 8.592856 5.487341 4.571098 6.048306 5.486209 5.040253 5.855372 4.292711 2.459615 5.658800 6.428434 6.930139 4.292840 0.000000 3.720956 8.591229 2.138670 3.238876 2.148684 3.472304 4.419943 2.856257 4.539885 5.409506 4.675821 5.804911 6.549744 5.972260 6.902450 1.079639 6.960335 3.153165 2.946360 5.147036 4.074621 2.710140 3.817676 5.063798 5.979993 6.110389 7.107651 7.333254 6.351739 6.364238 7.866405 0.000000 7.362439 11.136349 3.132677 2.101832 2.152566 5.272577 5.039054 4.482700 6.707682 6.200421 7.583575 7.425089 6.482087 8.904623 8.764128 3.136110 9.418469 1.079215 5.347745 5.263064 4.075779 5.150809 4.634075 6.267326 7.130667 7.082530 6.722590 7.444269 5.791788 9.630715 9.408250 4.165772 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5475947 0.1765152 0.1527137 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= 512 511 511 511 512 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1506.6915951538 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 -0.0359827151 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.0135623009 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 -0.0361518317 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.2019663358 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 -0.0361255866 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3212012260 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 -0.0361594372 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3066454977 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 -0.0361563600 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3421507405 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 -0.0361553099 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3729527300 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 -0.0361622719 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3834497994 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 -0.0361671512 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3905208080 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 -0.0361686118 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3913739842 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 -0.0361683992 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3803078441 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 -0.0361671203 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3728436442 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 -0.0361658487 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= 502 RedAO= T EigKep= 1.25D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.10D-07 NBFU= 500 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= 512 511 511 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1588.82698379482 -1588.99972111379 -0.172737318969 -1589.28689878359 -0.287177669796 -1589.30615208346 -0.019253299869 -1589.32184699891 -0.015694915454 -1589.32248328489 -0.000636285984 -1589.32256677763 -0.000083492742 -1589.32257659141 -0.000009813771 -1589.32257713580 -0.000000544396 -1589.32257724252 -0.000000106722 -1589.32257724764 -0.000000005114 -1589.32257724945 -0.000000001814 -1589.32257724936 0.000000000089 -1589.32257724952 -0.000000000156 -1589.32257724955 -0.000000000035 -1589.32257724953 0.000000000025 -1589.32257725 16 1.584751474652e+03 -6.780124077055e+03 2.086237683022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. 8.94247617e-01 4.78643474e-01 -8.75735147e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001152680 -0.008902796 0.011471356 0.012019902 0.008566360 0.000382327 0.010162075 0.005390515 0.004148188 -0.003506626 0.006656272 -0.017676558 -0.008003030 -0.011553228 0.006872036 -0.001527119 0.000683425 0.001905151 -0.002254041 -0.001436775 -0.002033864 0.007116858 0.001645191 -0.001516229 -0.001646695 -0.000030646 -0.000585642 0.000492004 0.001641286 0.001784367 0.001193529 0.003452145 -0.003930718 -0.002731534 0.001055158 -0.004863832 -0.002681540 0.001783392 -0.000717053 0.003425175 -0.000016656 0.004303736 -0.000318176 0.002829650 -0.004707267 0.009026834 0.000414480 0.014488990 -0.005225752 -0.003864312 -0.000118177 -0.014070228 -0.008312511 -0.007341544 0.000163935 -0.000551557 -0.000357280 0.000448649 0.000200145 -0.000736019 -0.000398995 -0.001167262 -0.000039293 0.000297122 -0.000318608 0.000847251 -0.000576519 0.000418978 -0.001019273 -0.000296801 -0.000589263 0.001751544 0.001316164 0.000568635 -0.000199211 -0.000449817 -0.000131198 -0.000252241 0.000669605 0.000412264 -0.002309538 -0.000847561 0.001988549 0.001076982 -0.001543338 -0.001780228 0.000030055 0.000388756 -0.000025193 0.000389165 0.000651629 0.000852137 -0.000546625 0.000279366 0.000320178 -0.000100006 -0.000421153 -0.000198526 -0.000400776 0.017676558 0.004599157 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.32527915947 -1589.32527991709 -0.000000757623 -1589.32527991865 -0.000000001565 -1589.32527992485 -0.000000006193 -1589.32527992506 -0.000000000215 -1589.32527992517 -0.000000000106 -1589.32527992519 -0.000000000018 -1589.32527992532 -0.000000000129 -1589.32527992515 0.000000000170 -1589.32527993 9 1.584224527049e+03 -6.756758920839e+03 2.074872436070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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) PT56182.300S Tue Jul 27 19:06:55 2021 8.77959150e-01 5.34599514e-01 -1.06890711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1589.3252799 3.032E-9 3.211E-6 -0.0327594,-5.1147499,5.1475094,-8.6059746,0.7343888,-1.9059353 C01 [X(C13H15Cl2N3)] 0.3620082 0.9436994 -0.2154439 0.000001487 -0.000002224 0.000002678 -0.000002288 -0.000001151 -0.000001705 0.000009823 0.000005106 0.000009571 -0.000005871 -0.000005399 -0.000004863 -0.000004565 -0.000002521 0.000002447 0.000001653 -0.000001217 -0.000001183 0.000006359 0.000002201 0.000003496 -0.000012165 -0.000002577 0.000003552 -0.000003398 -0.000002906 0.000001223 -0.000001362 -0.000000843 -0.000003324 -0.000004599 -0.000002150 -0.000001273 -0.000001094 0.000002141 -0.000002967 0.000002920 -0.000001231 0.000002741 0.000003098 0.000001335 -0.000000563 -0.000003000 -0.000000806 -0.000001535 0.000008283 0.000005302 -0.000004574 0.000008563 0.000005289 0.000001326 -0.000000815 0.000003363 -0.000004338 -0.000000366 -0.000000029 0.000001132 0.000000318 0.000000756 -0.000002446 -0.000000256 -0.000002150 0.000000274 0.000002709 0.000000871 -0.000001604 0.000002247 0.000000270 -0.000001255 0.000000493 -0.000000198 0.000001867 0.000000331 0.000000526 0.000001655 -0.000002561 0.000000101 -0.000001265 -0.000001217 0.000000478 0.000000359 -0.000001217 0.000000376 0.000000931 -0.000001479 0.000000084 0.000000583 -0.000000284 -0.000000620 -0.000000905 -0.000001230 0.000000649 -0.000000881 0.000000157 -0.000002171 0.000000518 -0.000000675 -0.000000654 0.000000326 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-326 PAULAPLA Optimization penconazole CONF25 gas EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization penconazole CONF25 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF25/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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.767 1.755 1.3584 1.4559 1.3512 1.3237 1.3213 1.3614 1.5361 1.5486 1.5206 1.0938 1.5325 1.0964 1.0935 1.0913 1.0906 1.4018 1.4002 1.5309 1.0966 1.0949 1.392 1.3904 1.0826 1.0947 1.0932 1.0943 1.389 1.081 1.3902 1.082 1.0796 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.843 109.3897 128.6531 102.5449 102.649 112.1431 114.9695 107.1895 107.7883 106.7462 107.6108 113.706 110.4305 107.9224 110.2085 109.1164 105.0604 112.9387 107.7576 107.0804 109.9612 110.5762 108.364 121.9423 121.7608 116.2345 112.4141 108.8796 109.999 109.6655 109.6048 106.0766 120.596 116.6275 122.7751 122.562 119.0506 118.3851 111.051 111.3811 111.1348 107.7336 107.5336 107.8323 118.613 120.5511 120.8357 118.9138 120.8208 120.2651 110.4496 122.8452 126.7039 119.2295 119.8774 120.8931 114.9653 121.6845 123.3491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -176.8115 -0.3833 95.7492 -142.5976 -26.2076 -79.9353 41.7179 158.1079 0.4214 -179.9767 176.5357 -3.8625 0.2359 -179.4011 -0.2559 -179.8386 0.0055 179.6358 173.8062 -61.7109 52.6131 -62.5984 61.8845 176.2086 56.9659 -178.5512 -64.2272 -63.2611 176.3373 56.7086 169.2079 48.8062 -70.8225 53.845 -66.5567 173.8147 150.3899 -32.5909 -83.7322 93.287 31.0595 -151.9213 -178.4591 -56.7383 59.105 56.9386 178.6594 -65.4973 -57.9354 63.7853 179.6287 -1.2779 178.2733 -178.4526 1.0986 -177.9869 2.5693 -0.8067 179.7495 -60.4787 179.4429 59.1826 178.249 58.1707 -62.0897 62.1796 -57.8988 -178.1591 178.917 -0.91 -0.6508 179.5222 0.0811 -179.7128 179.5284 -0.2655 179.9387 -0.1408 -0.2348 179.6857 -179.6646 0.4154 0.1305 -179.7895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00197 0.00236 0.00280 0.00472 0.00676 0.00775 0.01490 0.01710 0.01751 0.02058 0.02277 0.02296 0.02454 0.02688 0.02967 0.03175 0.03587 0.03677 0.03816 0.03868 0.03945 0.04048 0.04312 0.04560 0.04577 0.04598 0.05225 0.05568 0.05793 0.07218 0.07253 0.07572 0.08344 0.10239 0.10819 0.11376 0.11571 0.11753 0.12128 0.12166 0.12380 0.12765 0.13863 0.15196 0.15990 0.16087 0.16507 0.17121 0.17954 0.18515 0.19270 0.19704 0.21579 0.21991 0.23310 0.23470 0.24433 0.24943 0.25750 0.25778 0.27086 0.28624 0.29191 0.30759 0.31857 0.32343 0.32505 0.32585 0.32903 0.33129 0.33221 0.33464 0.33692 0.34009 0.34134 0.34698 0.35317 0.36185 0.36489 0.36587 0.36918 0.37279 0.37409 0.41037 0.42010 0.44496 0.46087 0.46361 0.49235 0.50800 0.50865 0.59828 Angle between quadratic step and forces= 75.87 degrees. 1 2 0.00014676 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33910 3.31651 2.56693 2.75128 2.55345 2.50150 2.49698 2.57268 2.90275 2.92644 2.87355 2.06691 2.89598 2.07180 2.06641 2.06235 2.06088 2.64907 2.64600 2.89298 2.07231 2.06913 2.63058 2.62755 2.04586 2.06875 2.06577 2.06791 2.62490 2.04285 2.62708 2.04475 2.04022 2.03942 2.12656 1.90921 2.24542 1.78975 1.79156 1.95727 2.00660 1.87081 1.88126 1.86307 1.87816 1.98454 1.92738 1.88360 1.92350 1.90444 1.83365 1.97115 1.88072 1.86891 1.91918 1.92992 1.89131 2.12829 2.12513 2.02868 1.96200 1.90031 1.91984 1.91402 1.91296 1.85139 2.10480 2.03553 2.14283 2.13911 2.07782 2.06621 1.93821 1.94397 1.93967 1.88031 1.87682 1.88203 2.07019 2.10401 2.10898 2.07544 2.10872 2.09902 1.92771 2.14405 2.21140 2.08095 2.09226 2.10998 2.00652 2.12380 2.15285 -3.08594 -0.00669 1.67114 -2.48880 -0.45741 -1.39513 0.72811 2.75950 0.00736 -3.14119 3.08113 -0.06741 0.00412 -3.13114 -0.00447 -3.13878 0.00010 3.13524 3.03349 -1.07706 0.91827 -1.09255 1.08009 3.07542 0.99424 -3.11631 -1.12098 -1.10411 3.07767 0.98975 2.95323 0.85183 -1.23609 0.93977 -1.16163 3.03364 2.62480 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0.00001 -0.00001 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 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00008 0.00002 -0.00023 -0.00021 -0.00024 -0.00015 -0.00014 -0.00016 -0.00002 -0.00002 -0.00009 -0.00009 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00005 -0.00004 -0.00005 -0.00007 -0.00006 -0.00008 -0.00007 -0.00005 -0.00007 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00015 0.00016 0.00013 0.00013 0.00014 0.00015 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00009 -0.00006 -0.00006 -0.00007 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 3.33911 3.31650 2.56696 2.75125 2.55344 2.50149 2.49699 2.57269 2.90274 2.92643 2.87354 2.06691 2.89598 2.07181 2.06641 2.06235 2.06089 2.64907 2.64601 2.89298 2.07232 2.06914 2.63060 2.62755 2.04586 2.06875 2.06577 2.06791 2.62491 2.04285 2.62709 2.04475 2.04022 2.03942 2.12655 1.90920 2.24543 1.78975 1.79156 1.95726 2.00657 1.87082 1.88126 1.86308 1.87817 1.98456 1.92737 1.88360 1.92351 1.90444 1.83364 1.97117 1.88073 1.86892 1.91918 1.92991 1.89127 2.12830 2.12512 2.02867 1.96200 1.90030 1.91986 1.91402 1.91296 1.85137 2.10480 2.03553 2.14283 2.13911 2.07782 2.06621 1.93821 1.94397 1.93968 1.88030 1.87681 1.88202 2.07020 2.10400 2.10899 2.07545 2.10871 2.09902 1.92772 2.14407 2.21138 2.08096 2.09226 2.10997 2.00653 2.12380 2.15284 -3.08586 -0.00667 1.67091 -2.48901 -0.45765 -1.39528 0.72798 2.75934 0.00733 -3.14121 3.08104 -0.06750 0.00411 -3.13114 -0.00445 -3.13876 0.00009 3.13522 3.03344 -1.07710 0.91822 -1.09262 1.08003 3.07534 0.99418 -3.11636 -1.12105 -1.10415 3.07762 0.98975 2.95324 0.85182 -1.23605 0.93976 -1.16166 3.03366 2.62495 -0.56866 -1.46128 1.62830 0.54223 -2.65137 -3.11476 -0.99033 1.03150 0.99369 3.11812 -1.14323 -1.01122 1.11321 3.13504 -0.02233 3.11144 -3.11461 0.01915 -3.10645 0.04485 -0.01406 3.13724 -1.05558 3.13184 1.03290 3.11100 1.01524 -1.08370 1.08523 -1.01054 -3.10947 3.12271 -0.01587 -0.01134 3.13327 0.00142 -3.13657 3.13336 -0.00463 3.14053 -0.00245 -0.00409 3.13612 -3.13576 0.00723 0.00226 -3.13794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000612 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.156264e-09 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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.767 1.755 1.3584 1.4559 1.3512 1.3237 1.3213 1.3614 1.5361 1.5486 1.5206 1.0938 1.5325 1.0964 1.0935 1.0913 1.0906 1.4018 1.4002 1.5309 1.0966 1.0949 1.392 1.3904 1.0826 1.0947 1.0932 1.0943 1.389 1.081 1.3902 1.082 1.0796 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.843 109.3897 128.6531 102.5449 102.649 112.1431 114.9695 107.1895 107.7883 106.7462 107.6108 113.706 110.4305 107.9224 110.2085 109.1164 105.0604 112.9387 107.7576 107.0804 109.9612 110.5762 108.364 121.9423 121.7608 116.2345 112.4141 108.8796 109.999 109.6655 109.6048 106.0766 120.596 116.6275 122.7751 122.562 119.0506 118.3851 111.051 111.3811 111.1348 107.7336 107.5336 107.8323 118.613 120.5511 120.8357 118.9138 120.8208 120.2651 110.4496 122.8452 126.7039 119.2295 119.8774 120.8931 114.9653 121.6845 123.3491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -176.8115 -0.3833 95.7492 -142.5976 -26.2076 -79.9353 41.7179 158.1079 0.4214 -179.9767 176.5357 -3.8625 0.2359 -179.4011 -0.2559 -179.8386 0.0055 179.6358 173.8062 -61.7109 52.6131 -62.5984 61.8845 176.2086 56.9659 -178.5512 -64.2272 -63.2611 176.3373 56.7086 169.2079 48.8062 -70.8225 53.845 -66.5567 173.8147 150.3899 -32.5909 -83.7322 93.287 31.0595 -151.9213 -178.4591 -56.7383 59.105 56.9386 178.6594 -65.4973 -57.9354 63.7853 179.6287 -1.2779 178.2733 -178.4526 1.0986 -177.9869 2.5693 -0.8067 179.7495 -60.4787 179.4429 59.1826 178.249 58.1707 -62.0897 62.1796 -57.8988 -178.1591 178.917 -0.91 -0.6508 179.5222 0.0811 -179.7128 179.5284 -0.2655 179.9387 -0.1408 -0.2348 179.6857 -179.6646 0.4154 0.1305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3728436442 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 -0.0361658487 0.000000 5.397912 0.000000 4.386086 8.131331 0.000000 5.697343 9.062967 1.358358 0.000000 5.692995 10.145642 2.195308 2.264279 0.000000 3.114399 6.091597 2.505060 3.376694 4.382108 0.000000 4.534966 6.896549 3.060804 3.352161 4.696389 1.536069 0.000000 3.560785 6.699772 1.455914 2.460003 3.611983 1.548603 2.559471 0.000000 2.758409 4.571438 3.790465 4.714296 5.767123 1.520616 2.577558 2.479768 0.000000 4.935024 6.944694 4.432183 4.749951 5.800307 2.569213 1.532488 3.938706 3.145751 0.000000 1.766975 4.008235 4.516067 5.652247 6.312959 2.555964 3.834919 3.269354 1.401829 4.210790 0.000000 4.029549 4.015691 4.710431 5.383046 6.805866 2.552319 3.001359 3.354101 1.400205 3.422114 2.379293 0.000000 6.459708 8.103534 5.381394 5.344592 6.520941 3.928629 2.545838 5.101296 4.563988 1.530900 5.703562 4.572334 0.000000 2.695332 2.718516 5.817008 6.921971 7.662753 3.849054 4.989145 4.491941 2.452687 5.207698 1.392045 2.775773 6.628597 0.000000 4.535311 2.728280 5.967258 6.696127 8.076542 3.843141 4.368183 4.549996 2.447366 4.582753 2.769606 1.390442 5.668408 2.417640 0.000000 4.412097 8.884266 1.351230 2.211259 1.321345 3.324375 3.985242 2.530423 4.598220 5.130380 5.036665 5.721153 6.106342 6.372201 6.930732 0.000000 3.993916 1.755024 6.425776 7.359701 8.439956 4.336596 5.187403 5.005465 2.816439 5.346599 2.391482 2.394813 6.597455 1.389038 1.390191 7.196949 0.000000 6.293507 10.176992 2.092493 1.323736 1.361405 4.329647 4.310174 3.495422 5.752062 5.537745 6.557234 6.563254 6.045560 7.884084 7.885331 2.094566 8.458450 0.000000 2.625419 6.516076 2.673644 3.701372 4.117786 1.093760 2.132807 2.137887 2.124848 2.754991 2.664930 3.375637 4.169509 4.038109 4.543890 3.036137 4.791906 4.368732 0.000000 5.223761 6.814946 3.459123 3.500767 5.256145 2.176514 1.096351 2.824635 2.859724 2.170547 4.246761 2.804526 2.774434 5.239254 4.134150 4.602911 5.176416 4.633785 3.052923 0.000000 5.048678 7.934207 2.648643 2.654157 3.912519 2.142200 1.093497 2.713098 3.488193 2.154495 4.652134 4.038252 2.764088 5.901649 5.420627 3.457838 6.205613 3.432905 2.459780 1.738027 0.000000 2.992365 6.375507 2.068798 3.254904 3.963254 2.177873 3.498603 1.091346 2.623730 4.738176 2.943946 3.621564 6.024862 4.076128 4.591944 2.736386 4.767102 4.118424 2.509080 3.797664 3.733994 0.000000 4.417384 6.683335 2.059548 2.544454 4.220893 2.185094 2.788631 1.090573 2.812574 4.256240 3.782742 3.237994 5.243473 4.819973 4.392587 3.332749 5.057793 3.784499 3.052031 2.611855 3.004987 1.769274 0.000000 4.606901 7.294932 4.514532 4.981588 5.593650 2.780014 2.153761 4.184483 3.458130 1.096620 4.247698 4.061330 2.162445 5.318382 5.168619 4.931032 5.697718 5.565589 2.514374 3.066719 2.497803 4.868936 4.742075 0.000000 4.790802 6.033215 5.059499 5.511288 6.631632 2.814946 2.166832 4.278372 2.815217 1.094939 3.786177 2.825082 2.160418 4.552372 3.777750 5.816157 4.532489 6.408570 3.100309 2.542335 3.063133 4.935181 4.526959 1.751138 0.000000 4.900969 4.858121 4.691366 5.095966 6.777587 2.748696 2.661816 3.475174 2.145885 3.154146 3.367031 1.082621 4.020745 3.858258 2.129941 5.836933 3.368730 6.329579 3.712568 2.115362 3.659995 4.007655 3.130607 4.021057 2.686762 0.000000 6.979731 8.024882 5.673255 5.502340 6.992490 4.255495 2.813689 5.286958 4.748299 2.178549 6.001733 4.456539 1.094733 6.823297 5.489728 6.579313 6.587175 6.343360 4.737714 2.595644 3.130062 6.246560 5.202018 3.078622 2.524900 3.696669 0.000000 6.952237 8.374574 6.349739 6.381433 7.401952 4.742675 3.499474 6.037196 5.212725 2.181483 6.217213 5.186872 1.093156 7.034442 6.128746 6.979754 6.980398 7.016539 4.852867 3.785435 3.767261 6.897406 6.240130 2.505351 2.501905 4.724745 1.767045 0.000000 6.855894 9.021183 5.191022 4.968780 6.010153 4.234139 2.804701 5.212809 5.160568 2.179264 6.307447 5.334786 1.094290 7.362638 6.534632 5.806913 7.445409 5.484345 4.375497 3.115888 2.575444 6.196274 5.393842 2.527089 3.076908 4.764493 1.765705 1.767797 0.000000 2.809442 2.864410 6.516308 7.705246 8.221665 4.708781 5.933350 5.269387 3.426749 6.103970 2.153196 3.856775 7.552955 1.081028 3.399795 6.909363 2.153465 8.581941 4.725706 6.262201 6.793573 4.699904 5.684913 6.082996 5.462738 4.939282 7.816980 7.900821 8.267879 0.000000 5.617169 2.870502 6.761347 7.351085 8.905621 4.707201 4.996443 5.364545 3.425026 5.143976 3.851640 2.155415 6.013313 3.396740 1.082036 7.813787 2.149351 8.592856 5.487341 4.571098 6.048306 5.486209 5.040253 5.855372 4.292711 2.459615 5.658800 6.428434 6.930139 4.292840 0.000000 3.720956 8.591229 2.138670 3.238876 2.148684 3.472304 4.419943 2.856257 4.539885 5.409506 4.675821 5.804911 6.549744 5.972260 6.902450 1.079639 6.960335 3.153165 2.946360 5.147036 4.074621 2.710140 3.817676 5.063798 5.979993 6.110389 7.107651 7.333254 6.351739 6.364238 7.866405 0.000000 7.362439 11.136349 3.132677 2.101832 2.152566 5.272577 5.039054 4.482700 6.707682 6.200421 7.583575 7.425089 6.482087 8.904623 8.764128 3.136110 9.418469 1.079215 5.347745 5.263064 4.075779 5.150809 4.634075 6.267326 7.130667 7.082530 6.722590 7.444269 5.791788 9.630715 9.408250 4.165772 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5475947 0.1765152 0.1527137 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= 502 RedAO= T EigKep= 1.25D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.10D-07 NBFU= 500 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= 512 511 511 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32527992532 -1589.32527993 1 1.584224526805e+03 -6.756758920790e+03 2.074872436265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. 10199 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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 80.93% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D+02 6.19D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 4.70D+01 1.00D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 4.09D-01 5.75D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D-03 4.18D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 6.39D-06 2.63D-04. 91 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-08 1.06D-05. 38 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-11 2.94D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 627 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.317 -1.354 180.165 -10.780 -23.845 149.130 353.224 -1.226 274.794 -20.611 -61.472 248.201 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50570.500S Tue Jul 27 19:59:38 2021 8.77959190e-01 5.34599106e-01 -1.06890399e-01 2.62316995e+02 -1.35360533e+00 1.80164522e+02 -1.07801706e+01 -2.38450115e+01 1.49130266e+02 -1.3105 -0.6477 0.0018 0.0020 0.0023 4.1316 20.2234 31.3937 42.8623 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 20.2161 31.3927 42.8603 54.9335 64.4500 89.4744 119.2005 145.3303 150.8446 172.2217 195.8015 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-0.0327587,-5.1147505,5.1475092,-8.605975,0.7343886,-1.905935 C01 [X(C13H15Cl2N3)] 0.3620083 0.9436992 -0.2154434 -0.1086935 -0.0734401 0.04331 -0.0913605 -0.385575 0.325539 0.0476027 0.3295538 -0.4524765 -0.6439526 -0.4314364 -0.0117924 -0.4171486 -0.3727016 0.003887 -0.0292848 -0.0071473 -0.075442 -0.4284574 -0.413872 0.06332 -0.3522358 -0.5270933 -0.0161188 0.0230222 -0.0359229 -0.0425662 -0.0655595 0.1694619 0.0072515 -0.0217133 -0.3074494 0.0867863 0.1723495 0.3304477 -0.397645 -0.5667397 -0.3281552 -0.0614237 -0.1944494 -0.5636749 0.0345818 -0.09758 -0.0394511 -0.4229815 0.1724229 -0.0007294 0.0552343 -0.0332107 0.0213645 0.0216146 0.0091193 -0.0487933 0.0608141 0.0361668 0.021393 -0.0523285 -0.0519593 -0.0118109 -0.0438696 -0.0460475 -0.0329964 0.1083182 0.2946915 0.2924644 -0.0261139 0.2934823 0.6163954 0.0600993 -0.0277294 0.0311047 0.1782081 0.0955292 0.1564053 0.0330136 0.1573687 -0.0932029 0.1585868 -0.040142 0.1063502 -0.1936345 0.124493 0.0088427 0.011546 0.024062 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0.068463 0.0470451 0.0690858 -0.0365137 -0.0521844 -0.020606 0.147862 -0.0043841 -0.0606257 -0.0155654 0.0567955 0.0473872 -0.0601101 -0.0579059 -0.0496343 0.0976651 -0.0066 -0.0521544 0.0003677 0.0554163 216.6431091|52.6653856|203.8842379|19.7153957|-19.8112609|171.084436 0.000001484 -0.000002225 0.000002674 -0.000002289 -0.000001149 -0.000001708 0.000009820 0.000005104 0.000009574 -0.000005863 -0.000005394 -0.000004860 -0.000004562 -0.000002519 0.000002449 0.000001651 -0.000001217 -0.000001172 0.000006361 0.000002201 0.000003501 -0.000012164 -0.000002582 0.000003559 -0.000003396 -0.000002916 0.000001235 -0.000001367 -0.000000849 -0.000003321 -0.000004596 -0.000002140 -0.000001283 -0.000001099 0.000002142 -0.000002973 0.000002921 -0.000001233 0.000002744 0.000003103 0.000001340 -0.000000567 -0.000002997 -0.000000805 -0.000001532 0.000008283 0.000005303 -0.000004579 0.000008561 0.000005276 0.000001342 -0.000000816 0.000003360 -0.000004333 -0.000000365 -0.000000028 0.000001127 0.000000319 0.000000757 -0.000002449 -0.000000254 -0.000002148 0.000000273 0.000002708 0.000000872 -0.000001605 0.000002248 0.000000271 -0.000001258 0.000000494 -0.000000196 0.000001863 0.000000334 0.000000529 0.000001654 -0.000002565 0.000000102 -0.000001270 -0.000001217 0.000000478 0.000000357 -0.000001217 0.000000376 0.000000931 -0.000001478 0.000000085 0.000000583 -0.000000288 -0.000000620 -0.000000910 -0.000001230 0.000000652 -0.000000885 0.000000155 -0.000002171 0.000000515 -0.000000677 -0.000000655 0.000000324 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF25/opt-b3 #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 penconazole CONF25 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3728436442 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 -0.0361658487 0.000000 5.397912 0.000000 4.386086 8.131331 0.000000 5.697343 9.062967 1.358358 0.000000 5.692995 10.145642 2.195308 2.264279 0.000000 3.114399 6.091597 2.505060 3.376694 4.382108 0.000000 4.534966 6.896549 3.060804 3.352161 4.696389 1.536069 0.000000 3.560785 6.699772 1.455914 2.460003 3.611983 1.548603 2.559471 0.000000 2.758409 4.571438 3.790465 4.714296 5.767123 1.520616 2.577558 2.479768 0.000000 4.935024 6.944694 4.432183 4.749951 5.800307 2.569213 1.532488 3.938706 3.145751 0.000000 1.766975 4.008235 4.516067 5.652247 6.312959 2.555964 3.834919 3.269354 1.401829 4.210790 0.000000 4.029549 4.015691 4.710431 5.383046 6.805866 2.552319 3.001359 3.354101 1.400205 3.422114 2.379293 0.000000 6.459708 8.103534 5.381394 5.344592 6.520941 3.928629 2.545838 5.101296 4.563988 1.530900 5.703562 4.572334 0.000000 2.695332 2.718516 5.817008 6.921971 7.662753 3.849054 4.989145 4.491941 2.452687 5.207698 1.392045 2.775773 6.628597 0.000000 4.535311 2.728280 5.967258 6.696127 8.076542 3.843141 4.368183 4.549996 2.447366 4.582753 2.769606 1.390442 5.668408 2.417640 0.000000 4.412097 8.884266 1.351230 2.211259 1.321345 3.324375 3.985242 2.530423 4.598220 5.130380 5.036665 5.721153 6.106342 6.372201 6.930732 0.000000 3.993916 1.755024 6.425776 7.359701 8.439956 4.336596 5.187403 5.005465 2.816439 5.346599 2.391482 2.394813 6.597455 1.389038 1.390191 7.196949 0.000000 6.293507 10.176992 2.092493 1.323736 1.361405 4.329647 4.310174 3.495422 5.752062 5.537745 6.557234 6.563254 6.045560 7.884084 7.885331 2.094566 8.458450 0.000000 2.625419 6.516076 2.673644 3.701372 4.117786 1.093760 2.132807 2.137887 2.124848 2.754991 2.664930 3.375637 4.169509 4.038109 4.543890 3.036137 4.791906 4.368732 0.000000 5.223761 6.814946 3.459123 3.500767 5.256145 2.176514 1.096351 2.824635 2.859724 2.170547 4.246761 2.804526 2.774434 5.239254 4.134150 4.602911 5.176416 4.633785 3.052923 0.000000 5.048678 7.934207 2.648643 2.654157 3.912519 2.142200 1.093497 2.713098 3.488193 2.154495 4.652134 4.038252 2.764088 5.901649 5.420627 3.457838 6.205613 3.432905 2.459780 1.738027 0.000000 2.992365 6.375507 2.068798 3.254904 3.963254 2.177873 3.498603 1.091346 2.623730 4.738176 2.943946 3.621564 6.024862 4.076128 4.591944 2.736386 4.767102 4.118424 2.509080 3.797664 3.733994 0.000000 4.417384 6.683335 2.059548 2.544454 4.220893 2.185094 2.788631 1.090573 2.812574 4.256240 3.782742 3.237994 5.243473 4.819973 4.392587 3.332749 5.057793 3.784499 3.052031 2.611855 3.004987 1.769274 0.000000 4.606901 7.294932 4.514532 4.981588 5.593650 2.780014 2.153761 4.184483 3.458130 1.096620 4.247698 4.061330 2.162445 5.318382 5.168619 4.931032 5.697718 5.565589 2.514374 3.066719 2.497803 4.868936 4.742075 0.000000 4.790802 6.033215 5.059499 5.511288 6.631632 2.814946 2.166832 4.278372 2.815217 1.094939 3.786177 2.825082 2.160418 4.552372 3.777750 5.816157 4.532489 6.408570 3.100309 2.542335 3.063133 4.935181 4.526959 1.751138 0.000000 4.900969 4.858121 4.691366 5.095966 6.777587 2.748696 2.661816 3.475174 2.145885 3.154146 3.367031 1.082621 4.020745 3.858258 2.129941 5.836933 3.368730 6.329579 3.712568 2.115362 3.659995 4.007655 3.130607 4.021057 2.686762 0.000000 6.979731 8.024882 5.673255 5.502340 6.992490 4.255495 2.813689 5.286958 4.748299 2.178549 6.001733 4.456539 1.094733 6.823297 5.489728 6.579313 6.587175 6.343360 4.737714 2.595644 3.130062 6.246560 5.202018 3.078622 2.524900 3.696669 0.000000 6.952237 8.374574 6.349739 6.381433 7.401952 4.742675 3.499474 6.037196 5.212725 2.181483 6.217213 5.186872 1.093156 7.034442 6.128746 6.979754 6.980398 7.016539 4.852867 3.785435 3.767261 6.897406 6.240130 2.505351 2.501905 4.724745 1.767045 0.000000 6.855894 9.021183 5.191022 4.968780 6.010153 4.234139 2.804701 5.212809 5.160568 2.179264 6.307447 5.334786 1.094290 7.362638 6.534632 5.806913 7.445409 5.484345 4.375497 3.115888 2.575444 6.196274 5.393842 2.527089 3.076908 4.764493 1.765705 1.767797 0.000000 2.809442 2.864410 6.516308 7.705246 8.221665 4.708781 5.933350 5.269387 3.426749 6.103970 2.153196 3.856775 7.552955 1.081028 3.399795 6.909363 2.153465 8.581941 4.725706 6.262201 6.793573 4.699904 5.684913 6.082996 5.462738 4.939282 7.816980 7.900821 8.267879 0.000000 5.617169 2.870502 6.761347 7.351085 8.905621 4.707201 4.996443 5.364545 3.425026 5.143976 3.851640 2.155415 6.013313 3.396740 1.082036 7.813787 2.149351 8.592856 5.487341 4.571098 6.048306 5.486209 5.040253 5.855372 4.292711 2.459615 5.658800 6.428434 6.930139 4.292840 0.000000 3.720956 8.591229 2.138670 3.238876 2.148684 3.472304 4.419943 2.856257 4.539885 5.409506 4.675821 5.804911 6.549744 5.972260 6.902450 1.079639 6.960335 3.153165 2.946360 5.147036 4.074621 2.710140 3.817676 5.063798 5.979993 6.110389 7.107651 7.333254 6.351739 6.364238 7.866405 0.000000 7.362439 11.136349 3.132677 2.101832 2.152566 5.272577 5.039054 4.482700 6.707682 6.200421 7.583575 7.425089 6.482087 8.904623 8.764128 3.136110 9.418469 1.079215 5.347745 5.263064 4.075779 5.150809 4.634075 6.267326 7.130667 7.082530 6.722590 7.444269 5.791788 9.630715 9.408250 4.165772 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5475947 0.1765152 0.1527137 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= 502 RedAO= T EigKep= 1.25D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.10D-07 NBFU= 500 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= 512 511 511 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32527992523 -1589.32527993 1 1.584224527105e+03 -6.756758920411e+03 2.074872435586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. PT402.200S Tue Jul 27 20:00:04 2021 GINC-CIBELES2-326 PAULAPLA 27-Jul-2021 0 Wavefunction penconazole CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3252799 RMSD=4.151e-09 Dipole=0.362008,0.9436995,-0.2154443 Quadrupole=-0.03276,-5.1147496,5.1475095,-8.6059742,0.7343886,-1.9059354 PG=C01 [X(C13H15Cl2N3)] 0 1.1801945758 -0.7532720867 2.2769031158 0 4.1896162065 3.1422078369 0.0619379673 0 -1.3132791242 -2.7957683922 -0.6977484477 0 -2.1954721774 -3.0434012115 -1.7005200967 0 -2.6298129902 -4.369716893 0.0825094967 0 -0.7485783076 -0.4185254276 -0.1453393706 0 -1.9770668215 0.1888419052 -0.8391906405 0 -0.3061256877 -1.7495686545 -0.8016411296 0 0.4667803443 0.4928913044 -0.0782900085 0 -2.536968841 1.4259919985 -0.1289170077 0 1.400205029 0.40888378 0.964199728 0 0.7481022605 1.4216774141 -1.0876404054 0 -3.781768795 1.9844175767 -0.8233866551 0 2.5368341902 1.2102835961 1.0243885238 0 1.8760288716 2.2344077713 -1.0635506985 0 -1.5955400195 -3.5939674678 0.3553557683 0 2.7624543222 2.1225668848 0.001519046 0 -2.9583918994 -3.9939386642 -1.1840809904 0 -1.0415210768 -0.6555325587 0.8814632761 0 -1.7485301049 0.423792127 -1.8854001737 0 -2.752992225 -0.5803758538 -0.8836818319 0 0.604521578 -2.1156361257 -0.3244063058 0 -0.1032214624 -1.6045712538 -1.8633163849 0 -2.7800226254 1.1607928767 0.9070218375 0 -1.768731267 2.203993822 -0.0704783149 0 0.0595470268 1.5213383744 -1.9171152374 0 -3.5566208733 2.2857862688 -1.8514560244 0 -4.1724564786 2.8597017615 -0.2978102492 0 -4.5788526681 1.2358966836 -0.8663222487 0 3.2293681227 1.1205632712 1.8495967207 0 2.0635092896 2.9461852183 -1.8566620629 0 -1.0268927937 -3.575735167 1.2729222562 0 -3.7723966699 -4.4324270912 -1.7407043026 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF25/opt-b3 #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 penconazole CONF25 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1508.3728436442 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 -0.0361658487 0.000000 5.397912 0.000000 4.386086 8.131331 0.000000 5.697343 9.062967 1.358358 0.000000 5.692995 10.145642 2.195308 2.264279 0.000000 3.114399 6.091597 2.505060 3.376694 4.382108 0.000000 4.534966 6.896549 3.060804 3.352161 4.696389 1.536069 0.000000 3.560785 6.699772 1.455914 2.460003 3.611983 1.548603 2.559471 0.000000 2.758409 4.571438 3.790465 4.714296 5.767123 1.520616 2.577558 2.479768 0.000000 4.935024 6.944694 4.432183 4.749951 5.800307 2.569213 1.532488 3.938706 3.145751 0.000000 1.766975 4.008235 4.516067 5.652247 6.312959 2.555964 3.834919 3.269354 1.401829 4.210790 0.000000 4.029549 4.015691 4.710431 5.383046 6.805866 2.552319 3.001359 3.354101 1.400205 3.422114 2.379293 0.000000 6.459708 8.103534 5.381394 5.344592 6.520941 3.928629 2.545838 5.101296 4.563988 1.530900 5.703562 4.572334 0.000000 2.695332 2.718516 5.817008 6.921971 7.662753 3.849054 4.989145 4.491941 2.452687 5.207698 1.392045 2.775773 6.628597 0.000000 4.535311 2.728280 5.967258 6.696127 8.076542 3.843141 4.368183 4.549996 2.447366 4.582753 2.769606 1.390442 5.668408 2.417640 0.000000 4.412097 8.884266 1.351230 2.211259 1.321345 3.324375 3.985242 2.530423 4.598220 5.130380 5.036665 5.721153 6.106342 6.372201 6.930732 0.000000 3.993916 1.755024 6.425776 7.359701 8.439956 4.336596 5.187403 5.005465 2.816439 5.346599 2.391482 2.394813 6.597455 1.389038 1.390191 7.196949 0.000000 6.293507 10.176992 2.092493 1.323736 1.361405 4.329647 4.310174 3.495422 5.752062 5.537745 6.557234 6.563254 6.045560 7.884084 7.885331 2.094566 8.458450 0.000000 2.625419 6.516076 2.673644 3.701372 4.117786 1.093760 2.132807 2.137887 2.124848 2.754991 2.664930 3.375637 4.169509 4.038109 4.543890 3.036137 4.791906 4.368732 0.000000 5.223761 6.814946 3.459123 3.500767 5.256145 2.176514 1.096351 2.824635 2.859724 2.170547 4.246761 2.804526 2.774434 5.239254 4.134150 4.602911 5.176416 4.633785 3.052923 0.000000 5.048678 7.934207 2.648643 2.654157 3.912519 2.142200 1.093497 2.713098 3.488193 2.154495 4.652134 4.038252 2.764088 5.901649 5.420627 3.457838 6.205613 3.432905 2.459780 1.738027 0.000000 2.992365 6.375507 2.068798 3.254904 3.963254 2.177873 3.498603 1.091346 2.623730 4.738176 2.943946 3.621564 6.024862 4.076128 4.591944 2.736386 4.767102 4.118424 2.509080 3.797664 3.733994 0.000000 4.417384 6.683335 2.059548 2.544454 4.220893 2.185094 2.788631 1.090573 2.812574 4.256240 3.782742 3.237994 5.243473 4.819973 4.392587 3.332749 5.057793 3.784499 3.052031 2.611855 3.004987 1.769274 0.000000 4.606901 7.294932 4.514532 4.981588 5.593650 2.780014 2.153761 4.184483 3.458130 1.096620 4.247698 4.061330 2.162445 5.318382 5.168619 4.931032 5.697718 5.565589 2.514374 3.066719 2.497803 4.868936 4.742075 0.000000 4.790802 6.033215 5.059499 5.511288 6.631632 2.814946 2.166832 4.278372 2.815217 1.094939 3.786177 2.825082 2.160418 4.552372 3.777750 5.816157 4.532489 6.408570 3.100309 2.542335 3.063133 4.935181 4.526959 1.751138 0.000000 4.900969 4.858121 4.691366 5.095966 6.777587 2.748696 2.661816 3.475174 2.145885 3.154146 3.367031 1.082621 4.020745 3.858258 2.129941 5.836933 3.368730 6.329579 3.712568 2.115362 3.659995 4.007655 3.130607 4.021057 2.686762 0.000000 6.979731 8.024882 5.673255 5.502340 6.992490 4.255495 2.813689 5.286958 4.748299 2.178549 6.001733 4.456539 1.094733 6.823297 5.489728 6.579313 6.587175 6.343360 4.737714 2.595644 3.130062 6.246560 5.202018 3.078622 2.524900 3.696669 0.000000 6.952237 8.374574 6.349739 6.381433 7.401952 4.742675 3.499474 6.037196 5.212725 2.181483 6.217213 5.186872 1.093156 7.034442 6.128746 6.979754 6.980398 7.016539 4.852867 3.785435 3.767261 6.897406 6.240130 2.505351 2.501905 4.724745 1.767045 0.000000 6.855894 9.021183 5.191022 4.968780 6.010153 4.234139 2.804701 5.212809 5.160568 2.179264 6.307447 5.334786 1.094290 7.362638 6.534632 5.806913 7.445409 5.484345 4.375497 3.115888 2.575444 6.196274 5.393842 2.527089 3.076908 4.764493 1.765705 1.767797 0.000000 2.809442 2.864410 6.516308 7.705246 8.221665 4.708781 5.933350 5.269387 3.426749 6.103970 2.153196 3.856775 7.552955 1.081028 3.399795 6.909363 2.153465 8.581941 4.725706 6.262201 6.793573 4.699904 5.684913 6.082996 5.462738 4.939282 7.816980 7.900821 8.267879 0.000000 5.617169 2.870502 6.761347 7.351085 8.905621 4.707201 4.996443 5.364545 3.425026 5.143976 3.851640 2.155415 6.013313 3.396740 1.082036 7.813787 2.149351 8.592856 5.487341 4.571098 6.048306 5.486209 5.040253 5.855372 4.292711 2.459615 5.658800 6.428434 6.930139 4.292840 0.000000 3.720956 8.591229 2.138670 3.238876 2.148684 3.472304 4.419943 2.856257 4.539885 5.409506 4.675821 5.804911 6.549744 5.972260 6.902450 1.079639 6.960335 3.153165 2.946360 5.147036 4.074621 2.710140 3.817676 5.063798 5.979993 6.110389 7.107651 7.333254 6.351739 6.364238 7.866405 0.000000 7.362439 11.136349 3.132677 2.101832 2.152566 5.272577 5.039054 4.482700 6.707682 6.200421 7.583575 7.425089 6.482087 8.904623 8.764128 3.136110 9.418469 1.079215 5.347745 5.263064 4.075779 5.150809 4.634075 6.267326 7.130667 7.082530 6.722590 7.444269 5.791788 9.630715 9.408250 4.165772 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5475947 0.1765152 0.1527137 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= 502 RedAO= T EigKep= 1.25D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.10D-07 NBFU= 500 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= 512 511 511 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32527992523 -1589.32527993 1 1.584224527105e+03 -6.756758920411e+03 2.074872435586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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 4.9472 250.61 0.0100 0.000 72 76 0.36983 73 75 -0.11718 74 75 0.57353 -1589.14347360 2 Singlet-A 5.4502 227.49 0.1644 0.000 72 75 -0.25014 73 75 0.14123 74 75 0.14503 74 76 0.61701 3 Singlet-A 5.6481 219.52 0.0068 0.000 72 75 0.13278 72 76 -0.11555 73 75 0.64642 74 75 0.17254 74 76 -0.12426 4 Singlet-A 5.6758 218.44 0.0003 0.000 73 77 -0.13704 74 77 0.67195 74 78 0.10015 5 Singlet-A 5.7342 216.22 0.0060 0.000 72 75 0.22198 73 76 0.66209 6 Singlet-A 5.8880 210.57 0.0023 0.000 71 75 0.33597 71 76 0.44696 71 78 -0.39335 71 79 0.11738 7 Singlet-A 6.0374 205.36 0.0006 0.000 71 75 0.60265 71 76 -0.34889 8 Singlet-A 6.0595 204.61 0.0120 0.000 72 75 0.10875 72 77 0.64533 73 77 -0.13130 74 78 -0.10575 9 Singlet-A 6.1295 202.27 0.3195 0.000 70 76 -0.11620 72 75 0.43186 72 76 -0.13333 72 77 -0.15416 73 75 -0.10145 73 76 -0.12757 74 76 0.18645 74 78 -0.39111 10 Singlet-A 6.1573 201.36 0.2247 0.000 70 75 0.17170 72 75 0.28941 72 76 0.37945 73 75 0.11490 73 76 -0.15217 74 75 -0.24570 74 76 0.15502 74 78 0.23860 74 79 0.14886 PT25191.200S Tue Jul 27 20:26:20 2021 GINC-CIBELES2-326 PAULAPLA 27-Jul-2021 0 Electronic spectrum penconazole CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3252799 RMSD=4.182e-09 PG=C01 [X(C13H15Cl2N3)] 0 1.1801945758 -0.7532720867 2.2769031158 0 4.1896162065 3.1422078369 0.0619379673 0 -1.3132791242 -2.7957683922 -0.6977484477 0 -2.1954721774 -3.0434012115 -1.7005200967 0 -2.6298129902 -4.369716893 0.0825094967 0 -0.7485783076 -0.4185254276 -0.1453393706 0 -1.9770668215 0.1888419052 -0.8391906405 0 -0.3061256877 -1.7495686545 -0.8016411296 0 0.4667803443 0.4928913044 -0.0782900085 0 -2.536968841 1.4259919985 -0.1289170077 0 1.400205029 0.40888378 0.964199728 0 0.7481022605 1.4216774141 -1.0876404054 0 -3.781768795 1.9844175767 -0.8233866551 0 2.5368341902 1.2102835961 1.0243885238 0 1.8760288716 2.2344077713 -1.0635506985 0 -1.5955400195 -3.5939674678 0.3553557683 0 2.7624543222 2.1225668848 0.001519046 0 -2.9583918994 -3.9939386642 -1.1840809904 0 -1.0415210768 -0.6555325587 0.8814632761 0 -1.7485301049 0.423792127 -1.8854001737 0 -2.752992225 -0.5803758538 -0.8836818319 0 0.604521578 -2.1156361257 -0.3244063058 0 -0.1032214624 -1.6045712538 -1.8633163849 0 -2.7800226254 1.1607928767 0.9070218375 0 -1.768731267 2.203993822 -0.0704783149 0 0.0595470268 1.5213383744 -1.9171152374 0 -3.5566208733 2.2857862688 -1.8514560244 0 -4.1724564786 2.8597017615 -0.2978102492 0 -4.5788526681 1.2358966836 -0.8663222487 0 3.2293681227 1.1205632712 1.8495967207 0 2.0635092896 2.9461852183 -1.8566620629 0 -1.0268927937 -3.575735167 1.2729222562 0 -3.7723966699 -4.4324270912 -1.7407043026 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF25/opt-b3 #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 penconazole CONF25 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 853 A 853 1243 961 74 74 1508.3728436442 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 -0.0361658487 0.000000 5.397912 0.000000 4.386086 8.131331 0.000000 5.697343 9.062967 1.358358 0.000000 5.692995 10.145642 2.195308 2.264279 0.000000 3.114399 6.091597 2.505060 3.376694 4.382108 0.000000 4.534966 6.896549 3.060804 3.352161 4.696389 1.536069 0.000000 3.560785 6.699772 1.455914 2.460003 3.611983 1.548603 2.559471 0.000000 2.758409 4.571438 3.790465 4.714296 5.767123 1.520616 2.577558 2.479768 0.000000 4.935024 6.944694 4.432183 4.749951 5.800307 2.569213 1.532488 3.938706 3.145751 0.000000 1.766975 4.008235 4.516067 5.652247 6.312959 2.555964 3.834919 3.269354 1.401829 4.210790 0.000000 4.029549 4.015691 4.710431 5.383046 6.805866 2.552319 3.001359 3.354101 1.400205 3.422114 2.379293 0.000000 6.459708 8.103534 5.381394 5.344592 6.520941 3.928629 2.545838 5.101296 4.563988 1.530900 5.703562 4.572334 0.000000 2.695332 2.718516 5.817008 6.921971 7.662753 3.849054 4.989145 4.491941 2.452687 5.207698 1.392045 2.775773 6.628597 0.000000 4.535311 2.728280 5.967258 6.696127 8.076542 3.843141 4.368183 4.549996 2.447366 4.582753 2.769606 1.390442 5.668408 2.417640 0.000000 4.412097 8.884266 1.351230 2.211259 1.321345 3.324375 3.985242 2.530423 4.598220 5.130380 5.036665 5.721153 6.106342 6.372201 6.930732 0.000000 3.993916 1.755024 6.425776 7.359701 8.439956 4.336596 5.187403 5.005465 2.816439 5.346599 2.391482 2.394813 6.597455 1.389038 1.390191 7.196949 0.000000 6.293507 10.176992 2.092493 1.323736 1.361405 4.329647 4.310174 3.495422 5.752062 5.537745 6.557234 6.563254 6.045560 7.884084 7.885331 2.094566 8.458450 0.000000 2.625419 6.516076 2.673644 3.701372 4.117786 1.093760 2.132807 2.137887 2.124848 2.754991 2.664930 3.375637 4.169509 4.038109 4.543890 3.036137 4.791906 4.368732 0.000000 5.223761 6.814946 3.459123 3.500767 5.256145 2.176514 1.096351 2.824635 2.859724 2.170547 4.246761 2.804526 2.774434 5.239254 4.134150 4.602911 5.176416 4.633785 3.052923 0.000000 5.048678 7.934207 2.648643 2.654157 3.912519 2.142200 1.093497 2.713098 3.488193 2.154495 4.652134 4.038252 2.764088 5.901649 5.420627 3.457838 6.205613 3.432905 2.459780 1.738027 0.000000 2.992365 6.375507 2.068798 3.254904 3.963254 2.177873 3.498603 1.091346 2.623730 4.738176 2.943946 3.621564 6.024862 4.076128 4.591944 2.736386 4.767102 4.118424 2.509080 3.797664 3.733994 0.000000 4.417384 6.683335 2.059548 2.544454 4.220893 2.185094 2.788631 1.090573 2.812574 4.256240 3.782742 3.237994 5.243473 4.819973 4.392587 3.332749 5.057793 3.784499 3.052031 2.611855 3.004987 1.769274 0.000000 4.606901 7.294932 4.514532 4.981588 5.593650 2.780014 2.153761 4.184483 3.458130 1.096620 4.247698 4.061330 2.162445 5.318382 5.168619 4.931032 5.697718 5.565589 2.514374 3.066719 2.497803 4.868936 4.742075 0.000000 4.790802 6.033215 5.059499 5.511288 6.631632 2.814946 2.166832 4.278372 2.815217 1.094939 3.786177 2.825082 2.160418 4.552372 3.777750 5.816157 4.532489 6.408570 3.100309 2.542335 3.063133 4.935181 4.526959 1.751138 0.000000 4.900969 4.858121 4.691366 5.095966 6.777587 2.748696 2.661816 3.475174 2.145885 3.154146 3.367031 1.082621 4.020745 3.858258 2.129941 5.836933 3.368730 6.329579 3.712568 2.115362 3.659995 4.007655 3.130607 4.021057 2.686762 0.000000 6.979731 8.024882 5.673255 5.502340 6.992490 4.255495 2.813689 5.286958 4.748299 2.178549 6.001733 4.456539 1.094733 6.823297 5.489728 6.579313 6.587175 6.343360 4.737714 2.595644 3.130062 6.246560 5.202018 3.078622 2.524900 3.696669 0.000000 6.952237 8.374574 6.349739 6.381433 7.401952 4.742675 3.499474 6.037196 5.212725 2.181483 6.217213 5.186872 1.093156 7.034442 6.128746 6.979754 6.980398 7.016539 4.852867 3.785435 3.767261 6.897406 6.240130 2.505351 2.501905 4.724745 1.767045 0.000000 6.855894 9.021183 5.191022 4.968780 6.010153 4.234139 2.804701 5.212809 5.160568 2.179264 6.307447 5.334786 1.094290 7.362638 6.534632 5.806913 7.445409 5.484345 4.375497 3.115888 2.575444 6.196274 5.393842 2.527089 3.076908 4.764493 1.765705 1.767797 0.000000 2.809442 2.864410 6.516308 7.705246 8.221665 4.708781 5.933350 5.269387 3.426749 6.103970 2.153196 3.856775 7.552955 1.081028 3.399795 6.909363 2.153465 8.581941 4.725706 6.262201 6.793573 4.699904 5.684913 6.082996 5.462738 4.939282 7.816980 7.900821 8.267879 0.000000 5.617169 2.870502 6.761347 7.351085 8.905621 4.707201 4.996443 5.364545 3.425026 5.143976 3.851640 2.155415 6.013313 3.396740 1.082036 7.813787 2.149351 8.592856 5.487341 4.571098 6.048306 5.486209 5.040253 5.855372 4.292711 2.459615 5.658800 6.428434 6.930139 4.292840 0.000000 3.720956 8.591229 2.138670 3.238876 2.148684 3.472304 4.419943 2.856257 4.539885 5.409506 4.675821 5.804911 6.549744 5.972260 6.902450 1.079639 6.960335 3.153165 2.946360 5.147036 4.074621 2.710140 3.817676 5.063798 5.979993 6.110389 7.107651 7.333254 6.351739 6.364238 7.866405 0.000000 7.362439 11.136349 3.132677 2.101832 2.152566 5.272577 5.039054 4.482700 6.707682 6.200421 7.583575 7.425089 6.482087 8.904623 8.764128 3.136110 9.418469 1.079215 5.347745 5.263064 4.075779 5.150809 4.634075 6.267326 7.130667 7.082530 6.722590 7.444269 5.791788 9.630715 9.408250 4.165772 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5475947 0.1765152 0.1527137 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= 853 RedAO= T EigKep= 1.04D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 7.17D-07 NBFU= 850 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= 942 942 942 942 942 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32923463969 -1589.38084512492 -0.051610485233 -1589.38065455132 0.000190573598 -1589.38120995847 -0.000555407149 -1589.38123279141 -0.000022832945 -1589.38123704573 -0.000004254317 -1589.38123793516 -0.000000889427 -1589.38123795301 -0.000000017855 -1589.38123796447 -0.000000011457 -1589.38123796506 -0.000000000593 -1589.38123796520 -0.000000000140 -1589.38123796515 0.000000000057 -1589.38123797 12 1.583984395888e+03 -6.756900032521e+03 2.075197720873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 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. PT20786.300S Tue Jul 27 20:48:01 2021 GINC-CIBELES2-326 PAULAPLA 27-Jul-2021 0 Single Point penconazole CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.381238 RMSD=7.316e-09 Dipole=0.3536691,0.9261683,-0.2027361 Quadrupole=-0.0839617,-5.0096857,5.0936474,-8.5066565,0.6821426,-1.8045489 PG=C01 [X(C13H15Cl2N3)] 0 1.1801945758 -0.7532720867 2.2769031158 0 4.1896162065 3.1422078369 0.0619379673 0 -1.3132791242 -2.7957683922 -0.6977484477 0 -2.1954721774 -3.0434012115 -1.7005200967 0 -2.6298129902 -4.369716893 0.0825094967 0 -0.7485783076 -0.4185254276 -0.1453393706 0 -1.9770668215 0.1888419052 -0.8391906405 0 -0.3061256877 -1.7495686545 -0.8016411296 0 0.4667803443 0.4928913044 -0.0782900085 0 -2.536968841 1.4259919985 -0.1289170077 0 1.400205029 0.40888378 0.964199728 0 0.7481022605 1.4216774141 -1.0876404054 0 -3.781768795 1.9844175767 -0.8233866551 0 2.5368341902 1.2102835961 1.0243885238 0 1.8760288716 2.2344077713 -1.0635506985 0 -1.5955400195 -3.5939674678 0.3553557683 0 2.7624543222 2.1225668848 0.001519046 0 -2.9583918994 -3.9939386642 -1.1840809904 0 -1.0415210768 -0.6555325587 0.8814632761 0 -1.7485301049 0.423792127 -1.8854001737 0 -2.752992225 -0.5803758538 -0.8836818319 0 0.604521578 -2.1156361257 -0.3244063058 0 -0.1032214624 -1.6045712538 -1.8633163849 0 -2.7800226254 1.1607928767 0.9070218375 0 -1.768731267 2.203993822 -0.0704783149 0 0.0595470268 1.5213383744 -1.9171152374 0 -3.5566208733 2.2857862688 -1.8514560244 0 -4.1724564786 2.8597017615 -0.2978102492 0 -4.5788526681 1.2358966836 -0.8663222487 0 3.2293681227 1.1205632712 1.8495967207 0 2.0635092896 2.9461852183 -1.8566620629 0 -1.0268927937 -3.575735167 1.2729222562 0 -3.7723966699 -4.4324270912 -1.7407043026