Gaussian 16 GINC-CIBELES03 PAULAPLA Optimization penconazole CONF10 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:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3127,.949,-2.3268;4.1131,1.3158,.6124;-1.1888,-2.3163,-.1813;-1.2347,-2.9173,1.0089;.4733,-3.7156,-.2042;-1.7807,.0082,.3551;-2.7264,1.1624,.0088;-2.0805,-1.2312,-.4959;-.3105,.3622,.3486;-2.5233,2.3914,.8859;.4207,.7828,-.7606;.4004,.2402,1.5412;-3.5251,3.4946,.5786;1.7738,1.0777,-.6903;1.7491,.527,1.6466;-.1566,-2.7945,-.8884;2.4312,.9496,.5197;-.224,-3.7518,.9487;-2.0092,-.2818,1.3853;-2.6318,1.4433,-1.0419;-3.7531,.8009,.1331;-1.987,-1.0213,-1.56;-3.1054,-1.5572,-.3147;-2.6033,2.1037,1.9391;-1.5081,2.7744,.7552;-.1286,-.1022,2.4211;-4.5511,3.1593,.7395;-3.4459,3.8222,-.4595;-3.3617,4.367,1.211;2.3068,1.4005,-1.5733;2.2624,.4172,2.5913;.0898,-2.4457,-1.8798;.0165,-4.4141,1.7657; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589351/Gau-30952.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589351/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF10/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 CONF10 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 1.7374 1.7238 1.3342 1.4393 1.3394 1.3121 1.309 1.3479 1.5319 1.533 1.5122 1.0943 1.5235 1.0917 1.0955 1.0886 1.0907 1.3935 1.3938 1.5215 1.0948 1.0929 1.3867 1.383 1.0823 1.0913 1.0914 1.0898 1.383 1.0807 1.3834 1.0807 1.0795 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 120.8841 109.6721 129.139 102.6523 102.5298 111.2799 115.0145 106.4739 112.1473 105.516 105.6103 113.2881 110.9739 107.7143 109.5696 109.0141 105.9863 111.5356 107.8054 108.694 111.7163 109.4604 107.4971 125.7518 118.1437 116.0932 112.3856 109.4002 109.738 109.6795 109.4725 105.9614 121.6587 115.9312 122.4056 122.9938 118.2993 118.7052 111.4947 111.2198 111.3736 107.4981 107.5414 107.5061 119.2387 120.22 120.541 118.8203 120.5865 120.5922 110.2554 123.0514 126.6932 119.4143 120.1404 120.445 114.8816 121.8283 123.2896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -175.0685 -0.8553 66.9361 -170.071 -53.8367 -106.0328 16.9601 133.1944 1.0003 -179.0444 174.5948 -5.4498 0.4653 -179.285 -0.6563 179.3904 0.1093 179.8556 176.5679 -59.6845 55.9149 -54.5156 69.232 -175.1686 62.0771 -174.1753 -58.5759 179.6047 58.8729 -60.0717 49.1789 -71.5528 169.5026 -65.31 173.9582 55.0137 -63.3006 117.975 65.1848 -113.5396 179.616 0.8915 -176.6955 -54.6107 61.2444 58.7916 -179.1235 -63.2684 -56.7814 65.3034 -178.8415 -0.152 -179.3452 178.5956 -0.5976 179.4987 -0.0071 0.6514 -178.8544 60.1744 -59.7963 -179.6953 -61.7519 178.2775 58.3784 -177.6151 62.4143 -57.4847 -179.0745 0.7226 0.1619 179.959 -0.2625 -179.903 179.2414 -0.3991 -179.9694 0.2624 0.2341 -179.5341 -179.9808 -0.2142 -0.3404 179.4262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1578.5579739590 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= 1.15D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.60D-07 NBFU= 500 Berny optimization. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00345 0.00447 0.00480 0.00770 0.01066 0.01594 0.01719 0.02185 0.02244 0.02267 0.02288 0.02308 0.02311 0.02312 0.02566 0.02605 0.02670 0.03258 0.03557 0.03621 0.04241 0.04433 0.04834 0.04890 0.04967 0.05040 0.05257 0.05547 0.05598 0.05871 0.08357 0.08513 0.09548 0.12218 0.12291 0.12818 0.15663 0.15797 0.15998 0.16000 0.16000 0.16009 0.16013 0.16105 0.17349 0.19180 0.20803 0.21906 0.22131 0.22341 0.23270 0.24153 0.24411 0.24819 0.24983 0.25020 0.27698 0.29437 0.29710 0.30172 0.30729 0.32187 0.32430 0.34192 0.34275 0.34375 0.34519 0.34551 0.34655 0.34703 0.34811 0.34857 0.35273 0.35507 0.35751 0.35898 0.35917 0.36076 0.37096 0.39532 0.40135 0.43063 0.46136 0.47941 0.48407 0.48712 0.51087 0.52888 0.55541 0.56660 0.60204 0.70808 -9.67861324e-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 3.34458 3.31591 2.56447 2.74846 2.55173 2.50268 2.49771 2.57132 2.91388 2.91608 2.87634 2.06705 2.89488 2.06489 2.07325 2.05833 2.06321 2.64744 2.64874 2.89252 2.07272 2.06922 2.63173 2.62568 2.04802 2.06851 2.06832 2.06576 2.62423 2.04290 2.62534 2.04450 2.03964 2.03961 2.11035 1.91071 2.25531 1.78901 1.79141 1.93543 2.01123 1.86467 1.95646 1.84075 1.84200 1.98189 1.92966 1.87728 1.90928 1.90472 1.85643 1.94950 1.87438 1.88862 1.94631 1.91209 1.89097 2.19773 2.06118 2.02402 1.96271 1.90784 1.90837 1.91563 1.91329 1.85274 2.12544 2.01748 2.14022 2.14692 2.06342 2.07280 1.94081 1.93709 1.94351 1.87859 1.88077 1.88025 2.07568 2.10076 2.10673 2.07120 2.11034 2.10163 1.92700 2.14342 2.21276 2.08078 2.09414 2.10825 2.00648 2.12414 2.15255 -3.04347 -0.01600 1.18143 -2.96255 -0.92469 -1.82114 0.31807 2.35592 0.01809 -3.12401 3.03324 -0.10886 0.00934 -3.12601 -0.01141 3.13072 0.00102 3.13625 3.11062 -1.01893 1.00118 -0.92661 1.22702 -3.03605 1.11324 -3.01630 -0.99619 -3.10485 1.08081 -1.01247 0.90328 -1.19425 2.99566 -1.09253 3.09313 0.99985 -1.08733 2.07946 1.14817 -1.96822 -3.13997 0.02682 -3.07834 -0.94611 1.07522 1.04011 -3.11085 -1.08952 -0.98440 1.14783 -3.11403 0.00093 -3.13038 3.11779 -0.01352 3.13074 -0.00039 0.01185 -3.11928 1.05149 -1.03925 -3.13388 -1.07633 3.11612 1.02149 -3.10486 1.08758 -1.00705 -3.12540 0.01132 0.00650 -3.13997 -0.00314 -3.13835 3.12793 -0.00728 3.14101 0.00304 0.00432 -3.13365 3.14058 -0.00466 -0.00736 3.13058 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 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0.00002 0.00002 0.00004 0.00005 0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 3.34454 3.31592 2.56443 2.74850 2.55177 2.50270 2.49768 2.57131 2.91388 2.91609 2.87635 2.06704 2.89488 2.06488 2.07323 2.05832 2.06319 2.64747 2.64871 2.89253 2.07271 2.06922 2.63172 2.62569 2.04802 2.06850 2.06831 2.06576 2.62422 2.04291 2.62533 2.04450 2.03964 2.03960 2.11041 1.91070 2.25526 1.78902 1.79142 1.93544 2.01123 1.86467 1.95645 1.84074 1.84199 1.98186 1.92963 1.87728 1.90928 1.90474 1.85647 1.94946 1.87436 1.88861 1.94632 1.91208 1.89105 2.19773 2.06118 2.02403 1.96269 1.90783 1.90836 1.91564 1.91331 1.85276 2.12548 2.01749 2.14018 2.14694 2.06341 2.07278 1.94079 1.93708 1.94350 1.87860 1.88079 1.88026 2.07571 2.10075 2.10671 2.07118 2.11036 2.10163 1.92700 2.14336 2.21283 2.08078 2.09415 2.10825 2.00647 2.12414 2.15256 -3.04356 -0.01611 1.18168 -2.96233 -0.92440 -1.82087 0.31831 2.35623 0.01816 -3.12393 3.03330 -0.10879 0.00947 -3.12598 -0.01140 3.13071 0.00093 3.13626 3.11073 -1.01886 1.00129 -0.92649 1.22710 -3.03593 1.11336 -3.01622 -0.99608 -3.10484 1.08087 -1.01251 0.90327 -1.19420 2.99561 -1.09252 3.09319 0.99981 -1.08728 2.07952 1.14824 -1.96815 -3.13992 0.02688 -3.07841 -0.94618 1.07516 1.04009 -3.11087 -1.08953 -0.98447 1.14775 -3.11410 0.00093 -3.13037 3.11779 -0.01351 3.13072 -0.00042 0.01183 -3.11930 1.05151 -1.03923 -3.13387 -1.07628 3.11617 1.02153 -3.10486 1.08759 -1.00705 -3.12539 0.01132 0.00650 -3.13997 -0.00313 -3.13835 3.12795 -0.00727 3.14101 0.00304 0.00432 -3.13366 3.14057 -0.00466 -0.00736 3.13059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000964 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.381635e-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 1.7699 1.7547 1.3571 1.4544 1.3503 1.3244 1.3217 1.3607 1.542 1.5431 1.5221 1.0938 1.5319 1.0927 1.0971 1.0892 1.0918 1.401 1.4017 1.5307 1.0968 1.095 1.3927 1.3895 1.0838 1.0946 1.0945 1.0932 1.3887 1.0811 1.3893 1.0819 1.0793 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 120.9144 109.4757 129.2197 102.5028 102.64 110.8921 115.2348 106.8375 112.0966 105.4673 105.5387 113.5537 110.5612 107.5603 109.3936 109.1324 106.3658 111.6984 107.3941 108.2101 111.5156 109.5544 108.3446 125.9205 118.0971 115.9679 112.455 109.311 109.3415 109.7576 109.6234 106.1543 121.779 115.5932 122.6254 123.0095 118.2251 118.7628 111.2002 110.9872 111.3551 107.6353 107.7603 107.7303 118.9278 120.3646 120.707 118.6709 120.9134 120.4147 110.4089 122.809 126.7821 119.2202 119.9856 120.7939 114.9629 121.7043 123.3318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -174.3782 -0.9168 67.691 -169.7415 -52.9811 -104.3436 18.2239 134.9843 1.0366 -178.9927 173.7921 -6.2372 0.5351 -179.1071 -0.6538 179.377 0.0585 179.6941 178.2253 -58.3805 57.3636 -53.091 70.3033 -173.9527 63.7842 -172.8215 -57.0774 -177.8947 61.926 -58.0102 51.7539 -68.4254 171.6384 -62.5975 177.2232 57.287 -62.2996 119.1444 65.7853 -112.7706 -179.9072 1.5369 -176.3758 -54.2079 61.6056 59.5937 -178.2383 -62.4248 -56.4022 65.7658 -178.4207 0.0531 -179.3574 178.6361 -0.7744 179.3779 -0.0225 0.6787 -178.7217 60.2459 -59.5446 -179.5584 -61.6689 178.5406 58.5268 -177.8955 62.3139 -57.6998 -179.0721 0.6483 0.3723 -179.9073 -0.18 -179.8142 179.2173 -0.4169 179.9667 0.1744 0.2473 -179.5451 179.9422 -0.267 -0.4217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0388507016 0 0 0 0 0 0 0 0 0 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:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3127,.949,-2.3268;4.1131,1.3158,.6124;-1.1888,-2.3163,-.1813;-1.2347,-2.9173,1.0089;.4733,-3.7156,-.2042;-1.7807,.0082,.3551;-2.7265,1.1624,.0088;-2.0805,-1.2312,-.4959;-.3105,.3622,.3486;-2.5233,2.3914,.8859;.4207,.7828,-.7606;.4004,.2402,1.5412;-3.5251,3.4946,.5786;1.7738,1.0777,-.6903;1.7491,.527,1.6466;-.1566,-2.7945,-.8884;2.4312,.9496,.5197;-.224,-3.7518,.9487;-2.0092,-.2818,1.3853;-2.6318,1.4433,-1.0419;-3.7531,.8009,.1331;-1.987,-1.0213,-1.56;-3.1054,-1.5572,-.3147;-2.6033,2.1037,1.9392;-1.5081,2.7744,.7552;-.1286,-.1022,2.4211;-4.5511,3.1593,.7395;-3.446,3.8222,-.4595;-3.3617,4.367,1.211;2.3068,1.4005,-1.5733;2.2624,.4172,2.5913;.0898,-2.4457,-1.8798;.0165,-4.4141,1.7657; 0.000000 5.325564 0.000000 4.004161 6.475554 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2.165792 4.579221 4.400969 4.474478 4.327986 3.399662 3.683510 0.000000 5.687264 8.922562 6.524364 6.950401 8.615720 4.233925 2.814249 5.214121 5.119828 2.180107 5.729938 5.845701 1.094608 6.836217 6.935148 7.627596 7.362322 8.190056 4.353535 3.152097 2.573671 5.472826 5.056714 2.526786 3.077734 5.797652 0.000000 4.627728 8.125598 6.586852 7.291267 8.571333 4.263842 2.805529 5.248372 4.775430 2.177364 4.951426 5.689795 1.094507 5.939877 6.578477 7.462536 6.674125 8.414584 4.757522 2.595335 3.100970 5.205221 5.378804 3.078763 2.524789 5.965954 1.766927 0.000000 5.763882 8.155109 7.214475 7.653414 9.122104 4.744381 3.498999 6.022635 5.135926 2.180944 5.575202 5.654150 1.093156 6.398587 6.469707 8.176728 6.796413 8.776712 4.893443 3.781274 3.764261 6.250644 6.145652 2.508469 2.500365 5.729221 1.767244 1.766825 0.000000 2.783923 2.861345 5.380847 6.299956 5.748555 4.753798 5.307263 5.262081 3.423951 5.505282 2.151804 3.847990 6.571495 1.081057 3.396978 5.006272 2.151821 6.439346 5.518508 5.002762 6.356941 4.923405 6.322873 6.055012 4.650790 4.931641 7.467474 6.367538 6.971498 0.000000 5.622536 2.874511 5.232102 5.175778 5.294253 4.663393 5.712904 5.599636 3.429738 5.510160 3.855551 2.155380 6.933659 3.395718 1.081905 5.289069 2.149989 5.192077 4.517513 6.233162 6.544410 6.096001 6.456471 5.226033 4.891754 2.466867 7.633043 7.403880 7.092064 4.291562 0.000000 3.575255 6.038187 2.137220 3.237488 2.149494 3.820175 4.995210 2.865315 3.599577 6.187293 3.468417 4.308087 7.432924 4.103330 4.844391 1.079330 4.743753 3.152632 4.425816 4.875378 5.473277 2.556411 3.693582 6.538407 6.076927 4.831509 7.796333 7.400420 8.288097 4.500281 5.660208 0.000000 6.926809 7.335311 3.131633 2.102677 2.151822 5.024711 6.500363 4.471958 5.091260 7.383683 5.936900 4.759297 8.806497 6.442242 5.356001 3.135833 6.172452 1.079314 4.629852 7.061797 6.645066 5.190653 4.745651 7.081184 7.514734 4.395560 8.929418 9.271797 9.497161 7.278277 5.495989 4.165510 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:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3466,-1.0808,2.335;4.3427,-1.0584,-.306;-1.2614,2.322,.2087;-1.3198,2.9829,-.975;.3249,3.8334,.328;-1.6644,-.0406,-.4331;-2.5851,-1.2551,-.1984;-2.0881,1.1503,.452;-.1731,-.3276,-.3314;-2.2447,-2.4607,-1.0801;.501,-.7787,.8109;.6217,-.0999,-1.4632;-3.227,-3.6192,-.8909;1.8746,-1.0075,.8308;1.9943,-.3151,-1.4801;-.2665,2.8364,.963;2.6113,-.7735,-.3228;-.3548,3.8812,-.8498;-1.83,.2881,-1.4632;-2.5633,-1.5559,.8518;-3.6138,-.9359,-.4073;-2.0078,.9093,1.5112;-3.1256,1.4143,.2374;-2.2361,-2.15,-2.1319;-1.2283,-2.7997,-.8542;.1408,.2699,-2.3613;-4.248,-3.3182,-1.1461;-3.2325,-3.9627,.1483;-2.9632,-4.472,-1.5219;2.3573,-1.3572,1.7327;2.5758,-.1252,-2.3724;-.0203,2.458,1.9433;-.1396,4.5951,-1.6302; 0.3362456 0.2952402 0.2030645 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 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= 1.29D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.21D-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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 -9.72504091e-01 -8.95261116e-01 -9.06989120e-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 -0.005349578 0.001815064 -0.013443419 0.014249259 0.003098057 0.000807798 -0.005511172 0.006449866 -0.008836401 -0.010718346 0.000139191 0.016007502 0.012426590 -0.009177113 -0.002014160 -0.001761443 -0.000076982 0.003273801 -0.002731283 0.000129832 -0.002089870 -0.006960130 0.003452533 -0.004940518 -0.001554451 -0.000162451 0.001414676 0.001201862 0.001111734 0.001727275 0.002954217 -0.000503460 0.004463606 -0.001691996 -0.001361245 0.004692043 -0.001727432 0.002853065 -0.000181666 0.002734453 0.001811598 -0.004127842 0.001109512 -0.000993726 0.005398179 0.003385818 0.005556064 -0.015962245 -0.006178879 -0.001333601 -0.000489666 0.006255534 -0.012050773 0.012352507 0.000371582 -0.000407182 -0.000070772 0.000571481 0.000188433 -0.000687755 -0.001275877 -0.000488087 0.000264909 0.000911908 0.000108964 -0.000362515 -0.000933086 -0.000730349 0.000732553 -0.000066134 -0.000616148 0.001410718 0.001521515 0.000054419 -0.000493794 -0.000559169 -0.000416180 0.000816681 -0.002055970 -0.001032526 0.000343050 0.000291549 0.000398928 -0.002099433 0.000318531 0.001943916 0.001372847 0.000254168 0.000135042 -0.000426986 0.000944029 0.000025744 0.000685993 -0.000394218 0.000368055 0.000025008 -0.000032842 -0.000290680 0.000437894 0.016007502 0.004650073 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.32707517873 -1589.32707903175 -0.000003853019 -1589.32707905647 -0.000000024718 -1589.32707907790 -0.000000021426 -1589.32707908152 -0.000000003621 -1589.32707908231 -0.000000000795 -1589.32707908236 -0.000000000051 -1589.32707908243 -0.000000000065 -1589.32707908260 -0.000000000173 -1589.32707908256 0.000000000040 -1589.32707908 10 1.584226419997e+03 -6.866984373719e+03 2.130163860028e+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) PT26851.200S 2021-07-27T18:36:11.000 Mulliken charges: 1 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 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.147900 0.394494 0.211353 -0.202556 -0.124592 0.254082 -0.579173 -0.572404 1.327293 -0.183031 -0.217777 -0.806923 -0.665556 -0.585197 -0.872252 -0.178784 0.491977 -0.050631 0.149205 0.157092 0.135145 0.171806 0.172672 0.136219 0.155050 0.132454 0.134041 0.137672 0.141241 0.164618 0.150473 0.143711 0.130378 -0.00000 -101.57392 -101.56654 -14.40762 -14.34346 -14.30947 -10.26313 -10.25813 -10.24410 -10.23565 -10.22277 -10.21639 -10.21085 -10.20833 -10.20507 -10.20427 -10.18381 -10.17767 -10.16748 -9.48892 -9.48107 -7.25336 -7.24574 -7.24382 -7.24338 -7.23588 -7.23553 -1.08926 -0.92811 -0.91546 -0.89046 -0.85940 -0.84636 -0.82353 -0.78177 -0.76769 -0.74745 -0.70819 -0.65044 -0.64427 -0.63591 -0.61829 -0.59825 -0.59124 -0.54751 -0.53383 -0.51099 -0.49828 -0.49117 -0.47771 -0.46827 -0.45774 -0.45567 -0.44353 -0.43431 -0.43053 -0.42148 -0.41994 -0.40540 -0.39305 -0.37814 -0.37748 -0.37288 -0.35682 -0.35006 -0.34715 -0.34031 -0.33303 -0.33152 -0.32502 -0.29704 -0.28643 -0.27953 -0.27449 -0.26337 -0.04667 -0.04333 -0.01987 -0.01323 -0.00615 0.00663 0.00796 0.01229 0.01520 0.02372 0.02584 0.03070 0.03571 0.03680 0.04155 0.04836 0.05209 0.05742 0.06028 0.06168 0.06647 0.06843 0.07385 0.07793 0.08140 0.08836 0.09168 0.09443 0.10052 0.10470 0.10706 0.10859 0.11338 0.11648 0.11926 0.12095 0.12878 0.13260 0.13412 0.13954 0.14401 0.15004 0.15293 0.15410 0.15491 0.15758 0.16098 0.16560 0.17130 0.17338 0.17699 0.18031 0.18340 0.18694 0.19363 0.19495 0.19662 0.20067 0.20204 0.20328 0.20924 0.21116 0.21198 0.21722 0.21995 0.22426 0.22492 0.22913 0.23299 0.23533 0.23883 0.24380 0.24699 0.24938 0.25294 0.25450 0.25722 0.26088 0.26498 0.26881 0.27382 0.27476 0.28124 0.28423 0.28670 0.28698 0.29564 0.29613 0.30118 0.30569 0.31165 0.32109 0.32640 0.32958 0.33313 0.33776 0.33970 0.34773 0.35383 0.36492 0.37379 0.39779 0.39877 0.40487 0.41522 0.42429 0.43598 0.43796 0.44040 0.45119 0.46073 0.46712 0.47080 0.47149 0.48175 0.48945 0.49281 0.50143 0.51383 0.52297 0.53043 0.53909 0.55056 0.56333 0.57411 0.57588 0.58602 0.59208 0.59418 0.60252 0.60461 0.61113 0.62128 0.62375 0.63063 0.63909 0.64401 0.64459 0.65370 0.66006 0.66631 0.67616 0.67961 0.68742 0.69131 0.69475 0.70303 0.70570 0.71134 0.71594 0.72398 0.72499 0.73329 0.73460 0.74039 0.75051 0.75725 0.76745 0.77620 0.78307 0.79334 0.79864 0.81318 0.82112 0.83880 0.84533 0.85280 0.85665 0.85879 0.86517 0.86853 0.87810 0.88156 0.88781 0.89207 0.89407 0.91083 0.91702 0.92533 0.92766 0.93413 0.94893 0.95801 0.96439 0.97339 0.98731 0.99344 0.99623 1.00106 1.01010 1.02199 1.03227 1.04521 1.05517 1.06430 1.07513 1.09585 1.10310 1.11178 1.12144 1.14286 1.15343 1.16025 1.17641 1.18871 1.20489 1.20653 1.21579 1.24033 1.24282 1.25466 1.27182 1.29929 1.30530 1.32064 1.33392 1.33867 1.34477 1.35742 1.38342 1.40533 1.43903 1.45095 1.45523 1.48279 1.49326 1.50303 1.50984 1.52435 1.52833 1.54363 1.55198 1.55517 1.56507 1.57111 1.57666 1.58348 1.59587 1.61201 1.61790 1.63435 1.63903 1.65312 1.65709 1.66354 1.68014 1.68391 1.69467 1.70817 1.71754 1.72648 1.73607 1.74471 1.76410 1.76924 1.77184 1.78855 1.79944 1.80546 1.81991 1.82193 1.83491 1.84859 1.86073 1.86665 1.88821 1.89742 1.91688 1.92583 1.93180 1.95615 1.96332 1.98052 1.98952 2.00294 2.01968 2.02531 2.05607 2.06033 2.08291 2.10591 2.12490 2.12629 2.14275 2.17345 2.18566 2.20018 2.20865 2.23022 2.24465 2.25593 2.27524 2.28217 2.29034 2.30440 2.31334 2.32346 2.33132 2.34576 2.36411 2.36998 2.38409 2.40261 2.41694 2.42503 2.44376 2.45051 2.46412 2.47902 2.50058 2.50620 2.51055 2.52512 2.53789 2.55799 2.56113 2.57089 2.58264 2.59244 2.59632 2.60865 2.61988 2.62631 2.63208 2.64717 2.66571 2.67607 2.69647 2.71253 2.71924 2.72630 2.73108 2.74259 2.75107 2.75954 2.77656 2.79042 2.79368 2.80672 2.81711 2.83271 2.84247 2.85247 2.85690 2.86059 2.90626 2.91173 2.92912 2.93031 2.94001 2.94511 2.96645 2.98363 3.01874 3.03587 3.05816 3.08349 3.10667 3.12218 3.13238 3.15721 3.16842 3.22040 3.23697 3.25510 3.35043 3.40176 3.44774 3.49351 3.53197 3.55216 3.56972 3.63879 3.66887 3.69333 3.76974 3.78897 3.79967 3.80532 3.81261 3.81986 3.82326 3.85887 3.89600 3.94964 3.99220 4.04590 4.07311 4.11987 4.13325 4.16859 4.25733 4.31085 4.38170 4.46337 4.65012 4.81120 4.81348 5.09053 5.43719 9.77491 9.83361 23.51224 23.83285 23.86131 23.87937 23.89095 23.92591 23.93769 23.94264 23.95463 23.97102 24.03305 24.05845 24.14413 25.83548 25.97143 26.10848 26.34132 26.61195 26.79582 35.47717 35.53831 35.68098 215.76702 215.84052 1-A. Mulliken charges: 1 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 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.204431 0.406360 0.215831 -0.206836 -0.130295 0.260813 -0.568682 -0.621489 1.320359 -0.196167 -0.270769 -0.799351 -0.666908 -0.559587 -0.877540 -0.173495 0.473175 -0.046917 0.151013 0.157830 0.136787 0.173099 0.173832 0.136646 0.154914 0.135571 0.135064 0.138502 0.142150 0.167574 0.153184 0.146163 0.134737 -0.00000 -8.88386403e-01 -9.56265652e-01 -1.22400351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2581 -2.4306 -0.3111 3.3322 -123.7754 -135.7936 -116.6876 -0.3901 -2.8848 -0.7327 1.6435 -10.3747 8.7313 -0.3901 -2.8848 -0.7327 -18.0853 -48.3833 5.0626 -6.2126 -7.2169 8.4514 11.5938 6.1164 -11.7068 -15.3557 -3537.1213 -3412.4150 -1017.5089 -21.7215 -10.3390 -57.6856 -122.2859 -31.7604 -12.2945 -1191.0837 -747.9129 -689.2719 1.8101 -29.2197 4.7418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1589.3270791 2.456E-9 8.889E-6 0.8902525,-7.6660972,6.7758446,0.8465305,1.757734,0.0438642 C01 [X(C13H15Cl2N3)] -0.9446683 0.9084686 0.0307058 0.000004982 0.000000009 0.000006179 0.000004892 0.000000839 -0.000001683 -0.000013448 -0.000013887 0.000033599 0.000007426 0.000018470 -0.000016047 -0.000018380 0.000013391 -0.000002267 0.000003243 -0.000001065 0.000002169 -0.000012084 0.000001964 -0.000006289 -0.000022564 0.000007013 -0.000026061 0.000003976 -0.000003590 0.000019414 0.000008754 0.000001901 0.000008972 -0.000000294 0.000005570 -0.000020842 -0.000008204 0.000002827 -0.000017503 -0.000005597 0.000006419 -0.000002607 -0.000005203 -0.000002904 0.000005621 0.000008217 -0.000000165 0.000003129 0.000030199 -0.000017592 0.000005533 -0.000009867 -0.000003283 0.000001023 0.000006485 -0.000012690 -0.000008206 0.000000599 -0.000001229 -0.000000418 0.000003114 -0.000001324 0.000003610 0.000005068 0.000000720 0.000002400 0.000002719 -0.000002958 0.000005261 0.000005624 0.000001769 0.000007749 -0.000001343 -0.000000813 -0.000002657 -0.000000266 -0.000001699 -0.000001136 0.000000562 0.000000074 0.000001686 0.000003105 -0.000000698 0.000000881 0.000000815 -0.000001476 0.000002471 0.000001724 -0.000003490 -0.000000470 0.000001095 0.000000073 -0.000001311 0.000001475 0.000000377 -0.000002497 -0.000005532 0.000006851 0.000000763 -0.000001292 0.000000596 -0.000000465 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3254,1.04,-2.3534;4.1639,1.3551,.5982;-1.2019,-2.3455,-.1839;-1.3068,-2.9742,1.0141;.4675,-3.7691,-.1461;-1.7744,.0085,.3517;-2.7403,1.1626,.0157;-2.0713,-1.2292,-.5207;-.2972,.375,.3418;-2.527,2.4103,.8785;.4294,.8297,-.7664;.4283,.2248,1.5316;-3.5544,3.5064,.5855;1.7868,1.134,-.7008;1.7829,.5165,1.6343;-.131,-2.8253,-.8519;2.4533,.9748,.5071;-.2887,-3.8206,.9839;-1.9932,-.2989,1.3784;-2.6619,1.4336,-1.0399;-3.7624,.7928,.1647;-1.9307,-1.0148,-1.5793;-3.1055,-1.5442,-.3683;-2.5747,2.131,1.9381;-1.517,2.7987,.711;-.0933,-.1451,2.4067;-4.5731,3.1565,.7807;-3.5062,3.8189,-.4624;-3.381,4.3904,1.2048;2.3115,1.4838,-1.5789;2.3104,.3851,2.5697;.162,-2.4623,-1.8252;-.0903,-4.4986,1.7999; Gaussian 16 GINC-CIBELES03 PAULAPLA Optimization penconazole CONF10 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:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3254,1.04,-2.3534;4.1639,1.3551,.5982;-1.2019,-2.3455,-.1839;-1.3068,-2.9742,1.0141;.4675,-3.7691,-.1461;-1.7744,.0085,.3517;-2.7403,1.1626,.0157;-2.0713,-1.2292,-.5207;-.2972,.375,.3418;-2.527,2.4103,.8785;.4294,.8297,-.7664;.4283,.2248,1.5316;-3.5544,3.5064,.5855;1.7868,1.134,-.7008;1.7829,.5165,1.6343;-.131,-2.8253,-.8519;2.4533,.9748,.5071;-.2887,-3.8206,.9839;-1.9932,-.2989,1.3784;-2.6619,1.4336,-1.0399;-3.7624,.7928,.1647;-1.9307,-1.0148,-1.5793;-3.1055,-1.5442,-.3683;-2.5747,2.131,1.9381;-1.517,2.7987,.711;-.0933,-.1451,2.4067;-4.5731,3.1565,.7807;-3.5062,3.8189,-.4624;-3.381,4.3904,1.2048;2.3115,1.4838,-1.5789;2.3104,.3851,2.5697;.162,-2.4623,-1.8252;-.0903,-4.4986,1.7999; Optimization penconazole CONF10 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/CONF10/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 1.7699 1.7547 1.3571 1.4544 1.3503 1.3244 1.3217 1.3607 1.542 1.5431 1.5221 1.0938 1.5319 1.0927 1.0971 1.0892 1.0918 1.401 1.4017 1.5307 1.0968 1.095 1.3927 1.3895 1.0838 1.0946 1.0945 1.0932 1.3887 1.0811 1.3893 1.0819 1.0793 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 -174.3782 -0.9168 67.691 -169.7415 -52.9811 -104.3436 18.2239 134.9843 1.0366 -178.9927 173.7921 -6.2372 0.5351 -179.1071 -0.6538 179.377 0.0585 179.6941 178.2253 -58.3805 57.3636 -53.091 70.3033 -173.9527 63.7842 -172.8215 -57.0774 -177.8947 61.926 -58.0102 51.7539 -68.4254 171.6384 -62.5975 177.2232 57.287 -62.2996 119.1444 65.7853 -112.7706 -179.9072 1.5369 -176.3758 -54.2079 61.6056 59.5937 -178.2383 -62.4248 -56.4022 65.7658 -178.4207 0.0531 -179.3574 178.6361 -0.7744 179.3779 -0.0225 0.6787 -178.7217 60.2459 -59.5446 -179.5584 -61.6689 178.5406 58.5268 -177.8955 62.3139 -57.6998 -179.0721 0.6483 0.3723 -179.9073 -0.18 -179.8142 179.2173 -0.4169 179.9667 0.1744 0.2473 -179.5451 179.9422 -0.267 -0.4217 179.3691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00125 0.00230 0.00255 0.00293 0.00349 0.00781 0.00814 0.01239 0.01717 0.01756 0.02025 0.02297 0.02364 0.02447 0.02628 0.02973 0.03425 0.03541 0.03685 0.03878 0.03923 0.03971 0.04100 0.04353 0.04568 0.04594 0.04877 0.05120 0.05411 0.05820 0.07153 0.07254 0.07430 0.08225 0.10255 0.10871 0.11356 0.11628 0.11844 0.12156 0.12332 0.12470 0.12912 0.13835 0.15175 0.15774 0.15988 0.16113 0.16840 0.17861 0.18432 0.19470 0.19519 0.19898 0.22050 0.22430 0.23452 0.24673 0.25545 0.25863 0.26021 0.27141 0.27954 0.28859 0.30568 0.31226 0.32116 0.32424 0.32898 0.33006 0.33104 0.33266 0.33307 0.33642 0.34050 0.34232 0.34901 0.35749 0.36207 0.36448 0.36655 0.36962 0.37505 0.37745 0.41108 0.42003 0.45471 0.46258 0.46424 0.50394 0.50932 0.56369 0.59831 Angle between quadratic step and forces= 74.77 degrees. 1 2 0.00027997 0.00000007 0.00000005 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 3.34458 3.31591 2.56447 2.74846 2.55173 2.50268 2.49771 2.57132 2.91388 2.91608 2.87634 2.06705 2.89488 2.06489 2.07325 2.05833 2.06321 2.64744 2.64874 2.89252 2.07272 2.06922 2.63173 2.62568 2.04802 2.06851 2.06832 2.06576 2.62423 2.04290 2.62534 2.04450 2.03964 2.03961 2.11035 1.91071 2.25531 1.78901 1.79141 1.93543 2.01123 1.86467 1.95646 1.84075 1.84200 1.98189 1.92966 1.87728 1.90928 1.90472 1.85643 1.94950 1.87438 1.88862 1.94631 1.91209 1.89097 2.19773 2.06118 2.02402 1.96271 1.90784 1.90837 1.91563 1.91329 1.85274 2.12544 2.01748 2.14022 2.14692 2.06342 2.07280 1.94081 1.93709 1.94351 1.87859 1.88077 1.88025 2.07568 2.10076 2.10673 2.07120 2.11034 2.10163 1.92700 2.14342 2.21276 2.08078 2.09414 2.10825 2.00648 2.12414 2.15255 -3.04347 -0.01600 1.18143 -2.96255 -0.92469 -1.82114 0.31807 2.35592 0.01809 -3.12401 3.03324 -0.10886 0.00934 -3.12601 -0.01141 3.13072 0.00102 3.13625 3.11062 -1.01893 1.00118 -0.92661 1.22702 -3.03605 1.11324 -3.01630 -0.99619 -3.10485 1.08081 -1.01247 0.90328 -1.19425 2.99566 -1.09253 3.09313 0.99985 -1.08733 2.07946 1.14817 -1.96822 -3.13997 0.02682 -3.07834 -0.94611 1.07522 1.04011 -3.11085 -1.08952 -0.98440 1.14783 -3.11403 0.00093 -3.13038 3.11779 -0.01352 3.13074 -0.00039 0.01185 -3.11928 1.05149 -1.03925 -3.13388 -1.07633 3.11612 1.02149 -3.10486 1.08758 -1.00705 -3.12540 0.01132 0.00650 -3.13997 -0.00314 -3.13835 3.12793 -0.00728 3.14101 0.00304 0.00432 -3.13365 3.14058 -0.00466 -0.00736 3.13058 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -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 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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0.00000 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 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00008 0.00005 0.00005 0.00002 -0.00005 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00006 0.00000 -0.00007 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00003 0.00000 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00005 0.00005 -0.00003 0.00009 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00008 0.00009 -0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00007 -0.00009 0.00056 0.00058 0.00066 0.00058 0.00061 0.00068 0.00008 0.00008 0.00007 0.00007 0.00007 0.00004 -0.00003 -0.00004 -0.00003 0.00001 -0.00016 -0.00020 -0.00016 -0.00013 -0.00017 -0.00013 -0.00014 -0.00018 -0.00014 -0.00008 -0.00008 -0.00020 -0.00007 -0.00006 -0.00019 -0.00008 -0.00007 -0.00019 -0.00007 -0.00011 -0.00005 -0.00008 -0.00007 -0.00010 -0.00016 -0.00018 -0.00016 -0.00010 -0.00012 -0.00010 -0.00016 -0.00018 -0.00016 -0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00008 0.00005 0.00005 0.00002 -0.00005 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00006 0.00000 -0.00007 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00003 0.00000 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00005 0.00005 -0.00003 0.00009 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00008 0.00009 -0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00007 -0.00009 0.00056 0.00058 0.00066 0.00058 0.00061 0.00068 0.00008 0.00008 0.00007 0.00007 0.00007 0.00004 -0.00003 -0.00004 -0.00003 0.00001 -0.00016 -0.00020 -0.00016 -0.00013 -0.00017 -0.00013 -0.00014 -0.00018 -0.00014 -0.00008 -0.00008 -0.00020 -0.00007 -0.00006 -0.00019 -0.00008 -0.00007 -0.00019 -0.00007 -0.00011 -0.00005 -0.00008 -0.00007 -0.00010 -0.00016 -0.00018 -0.00016 -0.00010 -0.00012 -0.00010 -0.00016 -0.00018 -0.00016 -0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 3.34453 3.31594 2.56439 2.74851 2.55178 2.50270 2.49766 2.57130 2.91389 2.91610 2.87634 2.06705 2.89489 2.06488 2.07323 2.05831 2.06319 2.64748 2.64870 2.89253 2.07271 2.06922 2.63172 2.62570 2.04802 2.06850 2.06831 2.06575 2.62423 2.04291 2.62532 2.04450 2.03964 2.03960 2.11042 1.91071 2.25524 1.78902 1.79143 1.93545 2.01118 1.86468 1.95650 1.84072 1.84200 1.98186 1.92962 1.87729 1.90929 1.90473 1.85648 1.94946 1.87437 1.88857 1.94636 1.91205 1.89106 2.19772 2.06119 2.02403 1.96268 1.90782 1.90836 1.91564 1.91330 1.85277 2.12547 2.01749 2.14018 2.14694 2.06342 2.07277 1.94079 1.93708 1.94350 1.87860 1.88079 1.88027 2.07571 2.10076 2.10671 2.07117 2.11036 2.10164 1.92698 2.14335 2.21286 2.08077 2.09415 2.10826 2.00646 2.12414 2.15257 -3.04354 -0.01609 1.18199 -2.96196 -0.92403 -1.82056 0.31867 2.35660 0.01818 -3.12393 3.03331 -0.10879 0.00941 -3.12597 -0.01145 3.13068 0.00099 3.13626 3.11045 -1.01913 1.00102 -0.92674 1.22686 -3.03617 1.11310 -3.01648 -0.99633 -3.10493 1.08074 -1.01267 0.90320 -1.19431 2.99547 -1.09261 3.09306 0.99966 -1.08741 2.07936 1.14812 -1.96830 -3.14004 0.02672 -3.07850 -0.94629 1.07506 1.04001 -3.11097 -1.08962 -0.98456 1.14765 -3.11419 0.00088 -3.13040 3.11778 -0.01351 3.13075 -0.00039 0.01183 -3.11931 1.05148 -1.03926 -3.13390 -1.07630 3.11615 1.02151 -3.10489 1.08756 -1.00708 -3.12538 0.01133 0.00650 -3.13998 -0.00313 -3.13835 3.12796 -0.00726 3.14101 0.00304 0.00432 -3.13365 3.14058 -0.00466 -0.00736 3.13059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001647 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.184950e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 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 1.7699 1.7547 1.3571 1.4544 1.3503 1.3244 1.3217 1.3607 1.542 1.5431 1.5221 1.0938 1.5319 1.0927 1.0971 1.0892 1.0918 1.401 1.4017 1.5307 1.0968 1.095 1.3927 1.3895 1.0838 1.0946 1.0945 1.0932 1.3887 1.0811 1.3893 1.0819 1.0793 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 120.9144 109.4757 129.2197 102.5028 102.64 110.8921 115.2348 106.8375 112.0966 105.4673 105.5387 113.5537 110.5612 107.5603 109.3936 109.1324 106.3658 111.6984 107.3941 108.2101 111.5156 109.5544 108.3446 125.9205 118.0971 115.9679 112.455 109.311 109.3415 109.7576 109.6234 106.1543 121.779 115.5932 122.6254 123.0095 118.2251 118.7628 111.2002 110.9872 111.3551 107.6353 107.7603 107.7303 118.9278 120.3646 120.707 118.6709 120.9134 120.4147 110.4089 122.809 126.7821 119.2202 119.9856 120.7939 114.9629 121.7043 123.3318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -174.3782 -0.9168 67.691 -169.7415 -52.9811 -104.3436 18.2239 134.9843 1.0366 -178.9927 173.7921 -6.2372 0.5351 -179.1071 -0.6538 179.377 0.0585 179.6941 178.2253 -58.3805 57.3636 -53.091 70.3033 -173.9527 63.7842 -172.8215 -57.0774 -177.8947 61.926 -58.0102 51.7539 -68.4254 171.6384 -62.5975 177.2232 57.287 -62.2996 119.1444 65.7853 -112.7706 -179.9072 1.5369 -176.3758 -54.2079 61.6056 59.5937 -178.2383 -62.4248 -56.4022 65.7658 -178.4207 0.0531 -179.3574 178.6361 -0.7744 179.3779 -0.0225 0.6787 -178.7217 60.2459 -59.5446 -179.5584 -61.6689 178.5406 58.5268 -177.8955 62.3139 -57.6998 -179.0721 0.6483 0.3723 -179.9073 -0.18 -179.8142 179.2173 -0.4169 179.9667 0.1744 0.2473 -179.5451 179.9422 -0.267 -0.4217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1563.3054753977 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 -0.0384607860 0.000000 5.381871 0.000000 4.115367 6.564863 0.000000 5.330738 6.988821 1.357057 0.000000 5.350506 6.361923 2.194329 2.264161 0.000000 3.237454 6.094036 2.481158 3.090952 4.420941 0.000000 3.385182 6.931384 3.835764 4.490479 5.885389 1.541958 0.000000 3.399454 6.841629 1.454423 2.446424 3.610677 1.543125 2.540852 0.000000 2.776118 4.574593 2.914824 3.562106 4.242237 1.522094 2.587586 2.542654 0.000000 4.143637 6.779325 5.049947 5.522632 6.942737 2.571423 1.531903 3.925723 3.066334 0.000000 1.769877 4.010512 3.616979 4.544714 4.640625 2.604125 3.281719 3.248583 1.400964 3.734171 0.000000 4.040550 4.012911 3.493861 3.675819 4.332156 2.508181 3.635596 3.546007 1.401653 3.733162 2.376338 0.000000 5.014645 8.012482 6.353800 6.872623 8.345289 3.931656 2.545756 5.084205 4.524871 1.530657 4.986271 5.246509 0.000000 2.683549 2.717808 4.615889 5.421112 5.107669 3.880341 4.583600 4.527964 2.450709 4.767822 1.392651 2.766966 5.984297 0.000000 4.540965 2.728692 4.517273 4.702700 4.823500 3.815432 4.847332 4.748281 2.452987 4.767868 2.773674 1.389451 6.206943 2.415342 0.000000 4.151256 6.166363 1.350318 2.210627 1.321731 3.490054 4.844055 2.534221 3.419764 6.012222 3.698758 3.911168 7.340078 4.401912 4.583833 0.000000 3.988428 1.754705 4.986232 5.476314 5.184097 4.339516 5.220165 5.136741 2.819922 5.196272 2.395588 2.390168 6.519740 1.388681 1.389271 4.792329 0.000000 5.896088 6.838223 2.091337 1.324360 1.360685 4.155629 5.637352 3.486648 4.244471 6.621533 5.020417 4.144760 8.031694 5.629699 4.850198 2.094165 5.544523 0.000000 4.301202 6.422885 2.693565 2.785775 4.518971 1.093834 2.133356 2.116130 2.098874 2.806203 3.426796 2.482170 4.188881 4.545845 3.871555 3.850275 4.706645 3.932274 0.000000 2.709102 7.019981 4.140784 5.048181 6.136813 2.180621 1.092695 2.776544 2.936257 2.156935 3.161570 4.198013 2.781166 4.471667 5.267672 4.957796 5.363616 6.110216 3.049147 0.000000 4.267947 7.958019 4.065295 4.576173 6.228955 2.145251 1.097116 2.723634 3.494847 2.156867 4.294177 4.444434 2.753896 5.626720 5.743369 5.226081 6.227780 5.832752 2.407292 1.753061 0.000000 2.720030 6.892175 2.061291 3.309717 3.923213 2.191012 2.817903 1.089224 2.879384 4.257669 3.103793 4.096296 5.269168 4.382864 5.144221 2.654474 5.247036 4.139876 3.043746 2.611616 3.108758 0.000000 4.283431 7.885667 2.073609 2.681649 4.215011 2.168196 2.758132 1.091804 3.474834 4.186513 4.276657 4.384821 5.159395 5.587339 5.670364 3.274653 6.165386 3.865870 2.416346 3.084708 2.485359 1.768336 0.000000 4.966558 6.914145 5.140719 5.340821 6.957783 2.768058 2.158953 4.194097 3.289227 1.096837 4.246457 3.580053 2.163567 5.194313 4.656983 6.190445 5.353962 6.446560 2.560529 3.059857 2.519222 4.762722 4.371318 0.000000 3.728701 5.862484 5.230938 5.784624 6.914381 2.824941 2.157969 4.248325 2.738320 1.094985 3.138132 3.329041 2.160476 3.959753 4.117051 5.999433 4.373888 6.737795 3.204298 2.497945 3.060065 4.467607 4.748545 1.752241 0.000000 4.910873 4.862552 3.575221 3.378691 4.468205 2.659490 3.799170 3.695611 2.139162 3.845543 3.360363 1.083765 5.350650 3.850631 2.134078 4.219424 3.368632 3.946106 2.165792 4.579221 4.400969 4.474478 4.327986 3.399662 3.683510 0.000000 5.687264 8.922562 6.524364 6.950401 8.615720 4.233925 2.814249 5.214121 5.119828 2.180107 5.729938 5.845701 1.094608 6.836217 6.935148 7.627596 7.362322 8.190056 4.353535 3.152097 2.573671 5.472826 5.056714 2.526786 3.077734 5.797652 0.000000 4.627728 8.125598 6.586852 7.291267 8.571333 4.263842 2.805529 5.248372 4.775430 2.177364 4.951426 5.689795 1.094507 5.939877 6.578477 7.462536 6.674125 8.414584 4.757522 2.595335 3.100970 5.205221 5.378804 3.078763 2.524789 5.965954 1.766927 0.000000 5.763882 8.155109 7.214475 7.653414 9.122104 4.744381 3.498999 6.022635 5.135926 2.180944 5.575202 5.654150 1.093156 6.398587 6.469707 8.176728 6.796413 8.776712 4.893443 3.781274 3.764261 6.250644 6.145652 2.508469 2.500365 5.729221 1.767244 1.766825 0.000000 2.783923 2.861345 5.380847 6.299956 5.748555 4.753798 5.307263 5.262081 3.423951 5.505282 2.151804 3.847990 6.571495 1.081057 3.396978 5.006272 2.151821 6.439346 5.518508 5.002762 6.356941 4.923405 6.322873 6.055012 4.650790 4.931641 7.467474 6.367538 6.971498 0.000000 5.622536 2.874511 5.232102 5.175778 5.294253 4.663393 5.712904 5.599636 3.429738 5.510160 3.855551 2.155380 6.933659 3.395718 1.081905 5.289069 2.149989 5.192077 4.517513 6.233162 6.544410 6.096001 6.456471 5.226033 4.891754 2.466867 7.633043 7.403880 7.092064 4.291562 0.000000 3.575255 6.038187 2.137220 3.237488 2.149494 3.820175 4.995210 2.865315 3.599577 6.187293 3.468417 4.308087 7.432924 4.103330 4.844391 1.079330 4.743753 3.152632 4.425816 4.875378 5.473277 2.556411 3.693582 6.538407 6.076927 4.831509 7.796333 7.400420 8.288097 4.500281 5.660208 0.000000 6.926809 7.335311 3.131633 2.102677 2.151822 5.024711 6.500363 4.471958 5.091260 7.383683 5.936900 4.759297 8.806497 6.442242 5.356001 3.135833 6.172452 1.079314 4.629852 7.061797 6.645066 5.190653 4.745651 7.081184 7.514734 4.395560 8.929418 9.271797 9.497161 7.278277 5.495989 4.165510 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:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3466,-1.0808,2.335;4.3427,-1.0584,-.306;-1.2614,2.322,.2087;-1.3198,2.9829,-.975;.3249,3.8334,.328;-1.6644,-.0406,-.4331;-2.5851,-1.2551,-.1984;-2.0881,1.1503,.452;-.1731,-.3276,-.3314;-2.2447,-2.4607,-1.0801;.501,-.7787,.8109;.6217,-.0999,-1.4632;-3.227,-3.6192,-.8909;1.8746,-1.0075,.8308;1.9943,-.3151,-1.4801;-.2665,2.8364,.963;2.6113,-.7735,-.3228;-.3548,3.8812,-.8498;-1.83,.2881,-1.4632;-2.5633,-1.5559,.8518;-3.6138,-.9359,-.4073;-2.0078,.9093,1.5112;-3.1256,1.4143,.2374;-2.2361,-2.15,-2.1319;-1.2283,-2.7997,-.8542;.1408,.2699,-2.3613;-4.248,-3.3182,-1.1461;-3.2325,-3.9627,.1483;-2.9632,-4.472,-1.5219;2.3573,-1.3572,1.7327;2.5758,-.1252,-2.3724;-.0203,2.458,1.9433;-.1396,4.5951,-1.6302; 0.3362456 0.2952402 0.2030645 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= 1.29D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.21D-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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32707908255 -1589.32707908 1 1.584226420074e+03 -6.866984374623e+03 2.130163860856e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 10185 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= 840000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.07% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 2.23D+02 7.35D+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= 6.33D+01 1.38D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 5.80D-01 7.17D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 3.42D-03 4.33D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 8.06D-06 2.86D-04. 91 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-08 1.04D-05. 37 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-11 2.91D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 626 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.392 6.477 174.934 -4.246 -12.301 177.011 332.020 6.039 234.017 -4.424 -32.512 310.808 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28450S 2021-07-27T19:05:51.000 -101.57392 -101.56654 -14.40762 -14.34346 -14.30947 -10.26313 -10.25813 -10.24410 -10.23565 -10.22277 -10.21639 -10.21085 -10.20833 -10.20507 -10.20427 -10.18381 -10.17767 -10.16748 -9.48892 -9.48107 -7.25336 -7.24574 -7.24382 -7.24338 -7.23588 -7.23553 -1.08926 -0.92811 -0.91546 -0.89046 -0.85940 -0.84636 -0.82353 -0.78177 -0.76769 -0.74745 -0.70819 -0.65044 -0.64427 -0.63591 -0.61829 -0.59825 -0.59124 -0.54751 -0.53383 -0.51099 -0.49828 -0.49117 -0.47771 -0.46827 -0.45774 -0.45567 -0.44353 -0.43431 -0.43053 -0.42148 -0.41994 -0.40540 -0.39305 -0.37814 -0.37748 -0.37288 -0.35682 -0.35006 -0.34715 -0.34031 -0.33303 -0.33152 -0.32502 -0.29704 -0.28643 -0.27953 -0.27449 -0.26337 -0.04667 -0.04333 -0.01987 -0.01323 -0.00615 0.00663 0.00796 0.01229 0.01520 0.02372 0.02584 0.03070 0.03571 0.03680 0.04155 0.04836 0.05209 0.05742 0.06028 0.06168 0.06647 0.06843 0.07385 0.07793 0.08140 0.08836 0.09168 0.09443 0.10052 0.10470 0.10706 0.10859 0.11338 0.11648 0.11926 0.12095 0.12878 0.13260 0.13412 0.13954 0.14401 0.15004 0.15293 0.15410 0.15491 0.15758 0.16098 0.16560 0.17130 0.17338 0.17699 0.18031 0.18340 0.18694 0.19363 0.19495 0.19662 0.20067 0.20204 0.20328 0.20924 0.21116 0.21198 0.21722 0.21995 0.22426 0.22492 0.22913 0.23299 0.23533 0.23883 0.24380 0.24699 0.24938 0.25294 0.25450 0.25722 0.26088 0.26498 0.26881 0.27382 0.27476 0.28124 0.28423 0.28670 0.28698 0.29564 0.29613 0.30118 0.30569 0.31165 0.32109 0.32640 0.32958 0.33313 0.33776 0.33970 0.34773 0.35383 0.36492 0.37379 0.39779 0.39877 0.40487 0.41522 0.42429 0.43598 0.43796 0.44040 0.45119 0.46073 0.46712 0.47080 0.47149 0.48175 0.48945 0.49281 0.50143 0.51383 0.52297 0.53043 0.53909 0.55056 0.56333 0.57411 0.57588 0.58602 0.59208 0.59418 0.60252 0.60461 0.61113 0.62128 0.62375 0.63063 0.63909 0.64401 0.64459 0.65370 0.66006 0.66631 0.67616 0.67961 0.68742 0.69131 0.69475 0.70303 0.70570 0.71134 0.71594 0.72398 0.72499 0.73329 0.73460 0.74039 0.75051 0.75725 0.76745 0.77620 0.78307 0.79334 0.79864 0.81318 0.82112 0.83880 0.84533 0.85280 0.85665 0.85879 0.86517 0.86853 0.87810 0.88156 0.88781 0.89207 0.89407 0.91083 0.91702 0.92533 0.92766 0.93413 0.94893 0.95801 0.96439 0.97339 0.98731 0.99344 0.99623 1.00106 1.01010 1.02199 1.03227 1.04521 1.05517 1.06430 1.07513 1.09585 1.10310 1.11178 1.12144 1.14286 1.15343 1.16025 1.17641 1.18871 1.20489 1.20653 1.21579 1.24033 1.24282 1.25466 1.27182 1.29929 1.30530 1.32064 1.33392 1.33867 1.34477 1.35742 1.38342 1.40533 1.43903 1.45095 1.45523 1.48279 1.49326 1.50303 1.50984 1.52435 1.52833 1.54363 1.55198 1.55517 1.56507 1.57111 1.57666 1.58348 1.59587 1.61201 1.61790 1.63435 1.63903 1.65312 1.65709 1.66354 1.68014 1.68391 1.69467 1.70817 1.71754 1.72648 1.73607 1.74471 1.76410 1.76924 1.77184 1.78855 1.79944 1.80546 1.81991 1.82193 1.83491 1.84859 1.86073 1.86665 1.88821 1.89742 1.91688 1.92583 1.93180 1.95615 1.96332 1.98052 1.98952 2.00294 2.01968 2.02531 2.05607 2.06033 2.08291 2.10591 2.12490 2.12629 2.14275 2.17345 2.18566 2.20018 2.20865 2.23022 2.24465 2.25593 2.27524 2.28217 2.29034 2.30440 2.31334 2.32346 2.33132 2.34576 2.36411 2.36998 2.38409 2.40261 2.41694 2.42503 2.44376 2.45051 2.46412 2.47902 2.50058 2.50620 2.51055 2.52512 2.53789 2.55799 2.56113 2.57089 2.58264 2.59244 2.59632 2.60865 2.61988 2.62631 2.63208 2.64717 2.66571 2.67607 2.69647 2.71253 2.71924 2.72630 2.73108 2.74259 2.75107 2.75954 2.77656 2.79042 2.79368 2.80672 2.81711 2.83271 2.84247 2.85247 2.85690 2.86059 2.90626 2.91173 2.92912 2.93031 2.94001 2.94511 2.96645 2.98363 3.01874 3.03587 3.05816 3.08349 3.10667 3.12218 3.13238 3.15721 3.16842 3.22040 3.23697 3.25510 3.35043 3.40176 3.44774 3.49351 3.53197 3.55216 3.56972 3.63879 3.66887 3.69333 3.76974 3.78897 3.79967 3.80532 3.81261 3.81986 3.82326 3.85887 3.89600 3.94964 3.99220 4.04590 4.07311 4.11987 4.13325 4.16859 4.25733 4.31085 4.38170 4.46337 4.65012 4.81120 4.81348 5.09053 5.43719 9.77491 9.83361 23.51224 23.83285 23.86131 23.87937 23.89095 23.92591 23.93769 23.94264 23.95463 23.97102 24.03305 24.05845 24.14413 25.83548 25.97143 26.10848 26.34132 26.61195 26.79582 35.47717 35.53831 35.68098 215.76702 215.84052 1-A. Mulliken charges: 1 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 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.204431 0.406360 0.215831 -0.206836 -0.130295 0.260813 -0.568682 -0.621489 1.320359 -0.196167 -0.270769 -0.799351 -0.666908 -0.559587 -0.877540 -0.173495 0.473175 -0.046917 0.151013 0.157830 0.136787 0.173099 0.173832 0.136646 0.154914 0.135571 0.135064 0.138503 0.142150 0.167574 0.153184 0.146163 0.134737 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N N C C C C C C C C C C C C C 0.204431 0.406360 0.215831 -0.206836 -0.130295 0.411826 -0.274065 -0.274557 1.320359 0.095393 -0.270769 -0.663780 -0.251191 -0.392013 -0.724356 -0.027332 0.473175 0.087820 0.00000 -8.88386434e-01 -9.56265680e-01 -1.22400028e-01 2.23392498e+02 6.47670716e+00 1.74933936e+02 -4.24610090e+00 -1.23008797e+01 1.77011192e+02 -0.0023 0.0010 0.0020 0.6882 1.9700 3.8329 23.1550 26.3787 42.3808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1525 26.3753 42.3800 52.7246 65.5694 78.2224 106.0859 153.8618 171.5470 173.5753 202.0909 215.4823 258.1578 265.6103 298.3956 340.6241 377.4775 384.4885 396.4079 411.9847 457.0258 526.8674 548.7168 597.7012 644.2747 665.7599 690.5708 693.6883 736.0219 758.1241 768.9355 819.2500 834.7597 857.1276 883.0048 890.8875 900.4828 911.8885 970.2089 971.5858 980.0977 1016.8034 1027.1126 1053.6524 1057.0066 1079.2301 1118.0021 1128.6395 1134.8259 1164.0098 1169.6347 1196.8341 1220.0542 1229.9196 1255.6041 1292.1795 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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 CONF10 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 1563.3054753977 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 -0.0384607860 0.000000 5.381871 0.000000 4.115367 6.564863 0.000000 5.330738 6.988821 1.357057 0.000000 5.350506 6.361923 2.194329 2.264161 0.000000 3.237454 6.094036 2.481158 3.090952 4.420941 0.000000 3.385182 6.931384 3.835764 4.490479 5.885389 1.541958 0.000000 3.399454 6.841629 1.454423 2.446424 3.610677 1.543125 2.540852 0.000000 2.776118 4.574593 2.914824 3.562106 4.242237 1.522094 2.587586 2.542654 0.000000 4.143637 6.779325 5.049947 5.522632 6.942737 2.571423 1.531903 3.925723 3.066334 0.000000 1.769877 4.010512 3.616979 4.544714 4.640625 2.604125 3.281719 3.248583 1.400964 3.734171 0.000000 4.040550 4.012911 3.493861 3.675819 4.332156 2.508181 3.635596 3.546007 1.401653 3.733162 2.376338 0.000000 5.014645 8.012482 6.353800 6.872623 8.345289 3.931656 2.545756 5.084205 4.524871 1.530657 4.986271 5.246509 0.000000 2.683549 2.717808 4.615889 5.421112 5.107669 3.880341 4.583600 4.527964 2.450709 4.767822 1.392651 2.766966 5.984297 0.000000 4.540965 2.728692 4.517273 4.702700 4.823500 3.815432 4.847332 4.748281 2.452987 4.767868 2.773674 1.389451 6.206943 2.415342 0.000000 4.151256 6.166363 1.350318 2.210627 1.321731 3.490054 4.844055 2.534221 3.419764 6.012222 3.698758 3.911168 7.340078 4.401912 4.583833 0.000000 3.988428 1.754705 4.986232 5.476314 5.184097 4.339516 5.220165 5.136741 2.819922 5.196272 2.395588 2.390168 6.519740 1.388681 1.389271 4.792329 0.000000 5.896088 6.838223 2.091337 1.324360 1.360685 4.155629 5.637352 3.486648 4.244471 6.621533 5.020417 4.144760 8.031694 5.629699 4.850198 2.094165 5.544523 0.000000 4.301202 6.422885 2.693565 2.785775 4.518971 1.093834 2.133356 2.116130 2.098874 2.806203 3.426796 2.482170 4.188881 4.545845 3.871555 3.850275 4.706645 3.932274 0.000000 2.709102 7.019981 4.140784 5.048181 6.136813 2.180621 1.092695 2.776544 2.936257 2.156935 3.161570 4.198013 2.781166 4.471667 5.267672 4.957796 5.363616 6.110216 3.049147 0.000000 4.267947 7.958019 4.065295 4.576173 6.228955 2.145251 1.097116 2.723634 3.494847 2.156867 4.294177 4.444434 2.753896 5.626720 5.743369 5.226081 6.227780 5.832752 2.407292 1.753061 0.000000 2.720030 6.892175 2.061291 3.309717 3.923213 2.191012 2.817903 1.089224 2.879384 4.257669 3.103793 4.096296 5.269168 4.382864 5.144221 2.654474 5.247036 4.139876 3.043746 2.611616 3.108758 0.000000 4.283431 7.885667 2.073609 2.681649 4.215011 2.168196 2.758132 1.091804 3.474834 4.186513 4.276657 4.384821 5.159395 5.587339 5.670364 3.274653 6.165386 3.865870 2.416346 3.084708 2.485359 1.768336 0.000000 4.966558 6.914145 5.140719 5.340821 6.957783 2.768058 2.158953 4.194097 3.289227 1.096837 4.246457 3.580053 2.163567 5.194313 4.656983 6.190445 5.353962 6.446560 2.560529 3.059857 2.519222 4.762722 4.371318 0.000000 3.728701 5.862484 5.230938 5.784624 6.914381 2.824941 2.157969 4.248325 2.738320 1.094985 3.138132 3.329041 2.160476 3.959753 4.117051 5.999433 4.373888 6.737795 3.204298 2.497945 3.060065 4.467607 4.748545 1.752241 0.000000 4.910873 4.862552 3.575221 3.378691 4.468205 2.659490 3.799170 3.695611 2.139162 3.845543 3.360363 1.083765 5.350650 3.850631 2.134078 4.219424 3.368632 3.946106 2.165792 4.579221 4.400969 4.474478 4.327986 3.399662 3.683510 0.000000 5.687264 8.922562 6.524364 6.950401 8.615720 4.233925 2.814249 5.214121 5.119828 2.180107 5.729938 5.845701 1.094608 6.836217 6.935148 7.627596 7.362322 8.190056 4.353535 3.152097 2.573671 5.472826 5.056714 2.526786 3.077734 5.797652 0.000000 4.627728 8.125598 6.586852 7.291267 8.571333 4.263842 2.805529 5.248372 4.775430 2.177364 4.951426 5.689795 1.094507 5.939877 6.578477 7.462536 6.674125 8.414584 4.757522 2.595335 3.100970 5.205221 5.378804 3.078763 2.524789 5.965954 1.766927 0.000000 5.763882 8.155109 7.214475 7.653414 9.122104 4.744381 3.498999 6.022635 5.135926 2.180944 5.575202 5.654150 1.093156 6.398587 6.469707 8.176728 6.796413 8.776712 4.893443 3.781274 3.764261 6.250644 6.145652 2.508469 2.500365 5.729221 1.767244 1.766825 0.000000 2.783923 2.861345 5.380847 6.299956 5.748555 4.753798 5.307263 5.262081 3.423951 5.505282 2.151804 3.847990 6.571495 1.081057 3.396978 5.006272 2.151821 6.439346 5.518508 5.002762 6.356941 4.923405 6.322873 6.055012 4.650790 4.931641 7.467474 6.367538 6.971498 0.000000 5.622536 2.874511 5.232102 5.175778 5.294253 4.663393 5.712904 5.599636 3.429738 5.510160 3.855551 2.155380 6.933659 3.395718 1.081905 5.289069 2.149989 5.192077 4.517513 6.233162 6.544410 6.096001 6.456471 5.226033 4.891754 2.466867 7.633043 7.403880 7.092064 4.291562 0.000000 3.575255 6.038187 2.137220 3.237488 2.149494 3.820175 4.995210 2.865315 3.599577 6.187293 3.468417 4.308087 7.432924 4.103330 4.844391 1.079330 4.743753 3.152632 4.425816 4.875378 5.473277 2.556411 3.693582 6.538407 6.076927 4.831509 7.796333 7.400420 8.288097 4.500281 5.660208 0.000000 6.926809 7.335311 3.131633 2.102677 2.151822 5.024711 6.500363 4.471958 5.091260 7.383683 5.936900 4.759297 8.806497 6.442242 5.356001 3.135833 6.172452 1.079314 4.629852 7.061797 6.645066 5.190653 4.745651 7.081184 7.514734 4.395560 8.929418 9.271797 9.497161 7.278277 5.495989 4.165510 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:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3466,-1.0808,2.335;4.3427,-1.0584,-.306;-1.2614,2.322,.2087;-1.3198,2.9829,-.975;.3249,3.8334,.328;-1.6644,-.0406,-.4331;-2.5851,-1.2551,-.1984;-2.0881,1.1503,.452;-.1731,-.3276,-.3314;-2.2447,-2.4607,-1.0801;.501,-.7787,.8109;.6217,-.0999,-1.4632;-3.227,-3.6192,-.8909;1.8746,-1.0075,.8308;1.9943,-.3151,-1.4801;-.2665,2.8364,.963;2.6113,-.7735,-.3228;-.3548,3.8812,-.8498;-1.83,.2881,-1.4632;-2.5633,-1.5559,.8518;-3.6138,-.9359,-.4073;-2.0078,.9093,1.5112;-3.1256,1.4143,.2374;-2.2361,-2.15,-2.1319;-1.2283,-2.7997,-.8542;.1408,.2699,-2.3613;-4.248,-3.3182,-1.1461;-3.2325,-3.9627,.1483;-2.9632,-4.472,-1.5219;2.3573,-1.3572,1.7327;2.5758,-.1252,-2.3724;-.0203,2.458,1.9433;-.1396,4.5951,-1.6302; 0.3362456 0.2952402 0.2030645 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= 1.29D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.21D-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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32707908236 -1589.32707908 1 1.584226419921e+03 -6.866984374418e+03 2.130163860803e+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. PT230.400S 2021-07-27T19:06:06.000 -101.57392 -101.56654 -14.40762 -14.34346 -14.30947 -10.26313 -10.25813 -10.24410 -10.23565 -10.22277 -10.21639 -10.21085 -10.20833 -10.20507 -10.20427 -10.18381 -10.17767 -10.16748 -9.48892 -9.48107 -7.25336 -7.24574 -7.24382 -7.24338 -7.23588 -7.23553 -1.08926 -0.92811 -0.91546 -0.89046 -0.85940 -0.84636 -0.82353 -0.78177 -0.76769 -0.74745 -0.70819 -0.65044 -0.64427 -0.63591 -0.61829 -0.59825 -0.59124 -0.54751 -0.53383 -0.51099 -0.49828 -0.49117 -0.47771 -0.46827 -0.45774 -0.45567 -0.44353 -0.43431 -0.43053 -0.42148 -0.41994 -0.40540 -0.39305 -0.37814 -0.37748 -0.37288 -0.35682 -0.35006 -0.34715 -0.34031 -0.33303 -0.33152 -0.32502 -0.29704 -0.28643 -0.27953 -0.27449 -0.26337 -0.04667 -0.04333 -0.01987 -0.01323 -0.00615 0.00663 0.00796 0.01229 0.01520 0.02372 0.02584 0.03070 0.03571 0.03680 0.04155 0.04836 0.05209 0.05742 0.06028 0.06168 0.06647 0.06843 0.07385 0.07793 0.08140 0.08836 0.09168 0.09443 0.10052 0.10470 0.10706 0.10859 0.11338 0.11648 0.11926 0.12095 0.12878 0.13260 0.13412 0.13954 0.14401 0.15004 0.15293 0.15410 0.15491 0.15758 0.16098 0.16560 0.17130 0.17338 0.17699 0.18031 0.18340 0.18694 0.19363 0.19495 0.19662 0.20067 0.20204 0.20328 0.20924 0.21116 0.21198 0.21722 0.21995 0.22426 0.22492 0.22913 0.23299 0.23533 0.23883 0.24380 0.24699 0.24938 0.25294 0.25450 0.25722 0.26088 0.26498 0.26881 0.27382 0.27476 0.28124 0.28423 0.28670 0.28698 0.29564 0.29613 0.30118 0.30569 0.31165 0.32109 0.32640 0.32958 0.33313 0.33776 0.33970 0.34773 0.35383 0.36492 0.37379 0.39779 0.39877 0.40487 0.41522 0.42429 0.43598 0.43796 0.44040 0.45119 0.46073 0.46712 0.47080 0.47149 0.48175 0.48945 0.49281 0.50143 0.51383 0.52297 0.53043 0.53909 0.55056 0.56333 0.57411 0.57588 0.58602 0.59208 0.59418 0.60252 0.60461 0.61113 0.62128 0.62375 0.63063 0.63909 0.64401 0.64459 0.65370 0.66006 0.66631 0.67616 0.67961 0.68742 0.69131 0.69475 0.70303 0.70570 0.71134 0.71594 0.72398 0.72499 0.73329 0.73460 0.74039 0.75051 0.75725 0.76745 0.77620 0.78307 0.79334 0.79864 0.81318 0.82112 0.83880 0.84533 0.85280 0.85665 0.85879 0.86517 0.86853 0.87810 0.88156 0.88781 0.89207 0.89407 0.91083 0.91702 0.92533 0.92766 0.93413 0.94893 0.95801 0.96439 0.97339 0.98731 0.99344 0.99623 1.00106 1.01010 1.02199 1.03227 1.04521 1.05517 1.06430 1.07513 1.09585 1.10310 1.11178 1.12144 1.14286 1.15343 1.16025 1.17641 1.18871 1.20489 1.20653 1.21579 1.24033 1.24282 1.25466 1.27182 1.29929 1.30530 1.32064 1.33392 1.33867 1.34477 1.35742 1.38342 1.40533 1.43903 1.45095 1.45523 1.48279 1.49326 1.50303 1.50984 1.52435 1.52833 1.54363 1.55198 1.55517 1.56507 1.57111 1.57666 1.58348 1.59587 1.61201 1.61790 1.63435 1.63903 1.65312 1.65709 1.66354 1.68014 1.68391 1.69467 1.70817 1.71754 1.72648 1.73607 1.74471 1.76410 1.76924 1.77184 1.78855 1.79944 1.80546 1.81991 1.82193 1.83491 1.84859 1.86073 1.86665 1.88821 1.89742 1.91688 1.92583 1.93180 1.95615 1.96332 1.98052 1.98952 2.00294 2.01968 2.02531 2.05607 2.06033 2.08291 2.10591 2.12490 2.12629 2.14275 2.17345 2.18566 2.20018 2.20865 2.23022 2.24465 2.25593 2.27524 2.28217 2.29034 2.30440 2.31334 2.32346 2.33132 2.34576 2.36411 2.36998 2.38409 2.40261 2.41694 2.42503 2.44376 2.45051 2.46412 2.47902 2.50058 2.50620 2.51055 2.52512 2.53789 2.55799 2.56113 2.57089 2.58264 2.59244 2.59632 2.60865 2.61988 2.62631 2.63208 2.64717 2.66571 2.67607 2.69647 2.71253 2.71924 2.72630 2.73108 2.74259 2.75107 2.75954 2.77656 2.79042 2.79368 2.80672 2.81711 2.83271 2.84247 2.85247 2.85690 2.86059 2.90626 2.91173 2.92912 2.93031 2.94001 2.94511 2.96645 2.98363 3.01874 3.03587 3.05816 3.08349 3.10667 3.12218 3.13238 3.15721 3.16842 3.22040 3.23697 3.25510 3.35043 3.40176 3.44774 3.49351 3.53197 3.55216 3.56972 3.63879 3.66887 3.69333 3.76974 3.78897 3.79967 3.80532 3.81261 3.81986 3.82326 3.85887 3.89600 3.94964 3.99220 4.04590 4.07311 4.11987 4.13325 4.16859 4.25733 4.31085 4.38170 4.46337 4.65012 4.81120 4.81348 5.09053 5.43719 9.77491 9.83361 23.51224 23.83285 23.86131 23.87937 23.89095 23.92591 23.93769 23.94264 23.95463 23.97102 24.03305 24.05845 24.14413 25.83548 25.97143 26.10848 26.34132 26.61195 26.79582 35.47717 35.53831 35.68098 215.76702 215.84052 1-A. Mulliken charges: 1 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 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.204431 0.406360 0.215831 -0.206836 -0.130295 0.260813 -0.568682 -0.621489 1.320359 -0.196167 -0.270769 -0.799351 -0.666908 -0.559587 -0.877539 -0.173495 0.473175 -0.046917 0.151013 0.157830 0.136787 0.173099 0.173832 0.136646 0.154914 0.135571 0.135064 0.138502 0.142150 0.167574 0.153184 0.146163 0.134737 -0.00000 -2.2581 -2.4306 -0.3111 3.3322 -123.7754 -135.7936 -116.6876 -0.3901 -2.8848 -0.7327 1.6435 -10.3747 8.7313 -0.3901 -2.8848 -0.7327 -18.0853 -48.3833 5.0626 -6.2126 -7.2169 8.4514 11.5938 6.1164 -11.7068 -15.3557 -3537.1214 -3412.4150 -1017.5089 -21.7215 -10.3390 -57.6856 -122.2859 -31.7604 -12.2945 -1191.0837 -747.9129 -689.2719 1.8101 -29.2197 4.7418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES03 PAULAPLA 2021-07-27T00:00:00.000 0 Wavefunction penconazole CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3270791 RMSD=3.874e-09 Dipole=-0.9446682,0.9084686,0.0307061 Quadrupole=0.8902531,-7.6660981,6.775845,0.8465308,1.7577346,0.0438646 PG=C01 [X(C13H15Cl2N3)] 0 -0.3253873436 1.0399855283 -2.3533902986 0 4.1638566457 1.3550698029 0.5982102116 0 -1.2019131314 -2.3454938975 -0.183947787 0 -1.3068240468 -2.9741664446 1.0141210495 0 0.4675193363 -3.769097505 -0.146143439 0 -1.7744385346 0.0085349321 0.3516919899 0 -2.7403228187 1.162572183 0.0156848718 0 -2.0713171175 -1.2292152164 -0.5207027295 0 -0.2971589515 0.37502906 0.3417655302 0 -2.5269739465 2.4102831063 0.8784862153 0 0.429414616 0.8297315291 -0.7664022797 0 0.4282699151 0.22478137 1.5316433934 0 -3.5544030406 3.5063893876 0.5854830609 0 1.7868436883 1.1339655556 -0.7007908579 0 1.7828760187 0.5164693673 1.6342807826 0 -0.130958166 -2.8253313465 -0.8519067228 0 2.4532684103 0.9748397978 0.5070968186 0 -0.2886903739 -3.8205819292 0.9838827808 0 -1.9931728147 -0.2989494668 1.3783769675 0 -2.661860969 1.4336494586 -1.0399400258 0 -3.7624289111 0.792784809 0.1647448678 0 -1.9307297548 -1.0148296212 -1.5793257417 0 -3.1055323688 -1.54417646 -0.3682746727 0 -2.5746853876 2.1310411871 1.9381080064 0 -1.5169870799 2.7986843707 0.7109662619 0 -0.0932903779 -0.1450973243 2.4066921106 0 -4.5730517144 3.1565228022 0.7807116173 0 -3.5062329395 3.8188559717 -0.4623671169 0 -3.3810038776 4.3903545553 1.2047791044 0 2.3115365276 1.4837884553 -1.5788600937 0 2.3104110518 0.3850801585 2.5696751472 0 0.1620333146 -2.4622836133 -1.8252028042 0 -0.0902735386 -4.4985713248 1.7998970961 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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3254,1.04,-2.3534;4.1639,1.3551,.5982;-1.2019,-2.3455,-.1839;-1.3068,-2.9742,1.0141;.4675,-3.7691,-.1461;-1.7744,.0085,.3517;-2.7403,1.1626,.0157;-2.0713,-1.2292,-.5207;-.2972,.375,.3418;-2.527,2.4103,.8785;.4294,.8297,-.7664;.4283,.2248,1.5316;-3.5544,3.5064,.5855;1.7868,1.134,-.7008;1.7829,.5165,1.6343;-.131,-2.8253,-.8519;2.4533,.9748,.5071;-.2887,-3.8206,.9839;-1.9932,-.2989,1.3784;-2.6619,1.4336,-1.0399;-3.7624,.7928,.1647;-1.9307,-1.0148,-1.5793;-3.1055,-1.5442,-.3683;-2.5747,2.131,1.9381;-1.517,2.7987,.711;-.0933,-.1451,2.4067;-4.5731,3.1565,.7807;-3.5062,3.8189,-.4624;-3.381,4.3904,1.2048;2.3115,1.4838,-1.5789;2.3104,.3851,2.5697;.162,-2.4623,-1.8252;-.0903,-4.4986,1.7999; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF10/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 CONF10 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 1563.3054753977 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 -0.0384607860 0.000000 5.381871 0.000000 4.115367 6.564863 0.000000 5.330738 6.988821 1.357057 0.000000 5.350506 6.361923 2.194329 2.264161 0.000000 3.237454 6.094036 2.481158 3.090952 4.420941 0.000000 3.385182 6.931384 3.835764 4.490479 5.885389 1.541958 0.000000 3.399454 6.841629 1.454423 2.446424 3.610677 1.543125 2.540852 0.000000 2.776118 4.574593 2.914824 3.562106 4.242237 1.522094 2.587586 2.542654 0.000000 4.143637 6.779325 5.049947 5.522632 6.942737 2.571423 1.531903 3.925723 3.066334 0.000000 1.769877 4.010512 3.616979 4.544714 4.640625 2.604125 3.281719 3.248583 1.400964 3.734171 0.000000 4.040550 4.012911 3.493861 3.675819 4.332156 2.508181 3.635596 3.546007 1.401653 3.733162 2.376338 0.000000 5.014645 8.012482 6.353800 6.872623 8.345289 3.931656 2.545756 5.084205 4.524871 1.530657 4.986271 5.246509 0.000000 2.683549 2.717808 4.615889 5.421112 5.107669 3.880341 4.583600 4.527964 2.450709 4.767822 1.392651 2.766966 5.984297 0.000000 4.540965 2.728692 4.517273 4.702700 4.823500 3.815432 4.847332 4.748281 2.452987 4.767868 2.773674 1.389451 6.206943 2.415342 0.000000 4.151256 6.166363 1.350318 2.210627 1.321731 3.490054 4.844055 2.534221 3.419764 6.012222 3.698758 3.911168 7.340078 4.401912 4.583833 0.000000 3.988428 1.754705 4.986232 5.476314 5.184097 4.339516 5.220165 5.136741 2.819922 5.196272 2.395588 2.390168 6.519740 1.388681 1.389271 4.792329 0.000000 5.896088 6.838223 2.091337 1.324360 1.360685 4.155629 5.637352 3.486648 4.244471 6.621533 5.020417 4.144760 8.031694 5.629699 4.850198 2.094165 5.544523 0.000000 4.301202 6.422885 2.693565 2.785775 4.518971 1.093834 2.133356 2.116130 2.098874 2.806203 3.426796 2.482170 4.188881 4.545845 3.871555 3.850275 4.706645 3.932274 0.000000 2.709102 7.019981 4.140784 5.048181 6.136813 2.180621 1.092695 2.776544 2.936257 2.156935 3.161570 4.198013 2.781166 4.471667 5.267672 4.957796 5.363616 6.110216 3.049147 0.000000 4.267947 7.958019 4.065295 4.576173 6.228955 2.145251 1.097116 2.723634 3.494847 2.156867 4.294177 4.444434 2.753896 5.626720 5.743369 5.226081 6.227780 5.832752 2.407292 1.753061 0.000000 2.720030 6.892175 2.061291 3.309717 3.923213 2.191012 2.817903 1.089224 2.879384 4.257669 3.103793 4.096296 5.269168 4.382864 5.144221 2.654474 5.247036 4.139876 3.043746 2.611616 3.108758 0.000000 4.283431 7.885667 2.073609 2.681649 4.215011 2.168196 2.758132 1.091804 3.474834 4.186513 4.276657 4.384821 5.159395 5.587339 5.670364 3.274653 6.165386 3.865870 2.416346 3.084708 2.485359 1.768336 0.000000 4.966558 6.914145 5.140719 5.340821 6.957783 2.768058 2.158953 4.194097 3.289227 1.096837 4.246457 3.580053 2.163567 5.194313 4.656983 6.190445 5.353962 6.446560 2.560529 3.059857 2.519222 4.762722 4.371318 0.000000 3.728701 5.862484 5.230938 5.784624 6.914381 2.824941 2.157969 4.248325 2.738320 1.094985 3.138132 3.329041 2.160476 3.959753 4.117051 5.999433 4.373888 6.737795 3.204298 2.497945 3.060065 4.467607 4.748545 1.752241 0.000000 4.910873 4.862552 3.575221 3.378691 4.468205 2.659490 3.799170 3.695611 2.139162 3.845543 3.360363 1.083765 5.350650 3.850631 2.134078 4.219424 3.368632 3.946106 2.165792 4.579221 4.400969 4.474478 4.327986 3.399662 3.683510 0.000000 5.687264 8.922562 6.524364 6.950401 8.615720 4.233925 2.814249 5.214121 5.119828 2.180107 5.729938 5.845701 1.094608 6.836217 6.935148 7.627596 7.362322 8.190056 4.353535 3.152097 2.573671 5.472826 5.056714 2.526786 3.077734 5.797652 0.000000 4.627728 8.125598 6.586852 7.291267 8.571333 4.263842 2.805529 5.248372 4.775430 2.177364 4.951426 5.689795 1.094507 5.939877 6.578477 7.462536 6.674125 8.414584 4.757522 2.595335 3.100970 5.205221 5.378804 3.078763 2.524789 5.965954 1.766927 0.000000 5.763882 8.155109 7.214475 7.653414 9.122104 4.744381 3.498999 6.022635 5.135926 2.180944 5.575202 5.654150 1.093156 6.398587 6.469707 8.176728 6.796413 8.776712 4.893443 3.781274 3.764261 6.250644 6.145652 2.508469 2.500365 5.729221 1.767244 1.766825 0.000000 2.783923 2.861345 5.380847 6.299956 5.748555 4.753798 5.307263 5.262081 3.423951 5.505282 2.151804 3.847990 6.571495 1.081057 3.396978 5.006272 2.151821 6.439346 5.518508 5.002762 6.356941 4.923405 6.322873 6.055012 4.650790 4.931641 7.467474 6.367538 6.971498 0.000000 5.622536 2.874511 5.232102 5.175778 5.294253 4.663393 5.712904 5.599636 3.429738 5.510160 3.855551 2.155380 6.933659 3.395718 1.081905 5.289069 2.149989 5.192077 4.517513 6.233162 6.544410 6.096001 6.456471 5.226033 4.891754 2.466867 7.633043 7.403880 7.092064 4.291562 0.000000 3.575255 6.038187 2.137220 3.237488 2.149494 3.820175 4.995210 2.865315 3.599577 6.187293 3.468417 4.308087 7.432924 4.103330 4.844391 1.079330 4.743753 3.152632 4.425816 4.875378 5.473277 2.556411 3.693582 6.538407 6.076927 4.831509 7.796333 7.400420 8.288097 4.500281 5.660208 0.000000 6.926809 7.335311 3.131633 2.102677 2.151822 5.024711 6.500363 4.471958 5.091260 7.383683 5.936900 4.759297 8.806497 6.442242 5.356001 3.135833 6.172452 1.079314 4.629852 7.061797 6.645066 5.190653 4.745651 7.081184 7.514734 4.395560 8.929418 9.271797 9.497161 7.278277 5.495989 4.165510 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:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3466,-1.0808,2.335;4.3427,-1.0584,-.306;-1.2614,2.322,.2087;-1.3198,2.9829,-.975;.3249,3.8334,.328;-1.6644,-.0406,-.4331;-2.5851,-1.2551,-.1984;-2.0881,1.1503,.452;-.1731,-.3276,-.3314;-2.2447,-2.4607,-1.0801;.501,-.7787,.8109;.6217,-.0999,-1.4632;-3.227,-3.6192,-.8909;1.8746,-1.0075,.8308;1.9943,-.3151,-1.4801;-.2665,2.8364,.963;2.6113,-.7735,-.3228;-.3548,3.8812,-.8498;-1.83,.2881,-1.4632;-2.5633,-1.5559,.8518;-3.6138,-.9359,-.4073;-2.0078,.9093,1.5112;-3.1256,1.4143,.2374;-2.2361,-2.15,-2.1319;-1.2283,-2.7997,-.8542;.1408,.2699,-2.3613;-4.248,-3.3182,-1.1461;-3.2325,-3.9627,.1483;-2.9632,-4.472,-1.5219;2.3573,-1.3572,1.7327;2.5758,-.1252,-2.3724;-.0203,2.458,1.9433;-.1396,4.5951,-1.6302; 0.3362456 0.2952402 0.2030645 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= 1.29D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.21D-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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32707908236 -1589.32707908250 -0.000000000134 -1589.32707908 2 1.584226420023e+03 -6.866984374708e+03 2.130163860990e+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 4.9755 249.19 0.0043 0.000 72 75 0.13371 72 76 0.30537 73 76 0.19428 74 75 0.53929 74 76 -0.21824 -1589.14423341 2 Singlet-A 5.5173 224.72 0.0497 0.000 72 75 -0.11768 73 75 -0.41841 73 76 0.11702 74 75 0.22591 74 76 0.48671 3 Singlet-A 5.5701 222.59 0.0396 0.000 72 75 -0.38089 73 75 0.50376 73 76 0.13428 74 76 0.26597 4 Singlet-A 5.6353 220.01 0.0046 0.000 72 76 -0.29553 73 76 0.60466 74 77 0.14116 5 Singlet-A 5.6549 219.25 0.0014 0.000 73 76 -0.10728 74 77 0.66720 74 78 -0.11770 6 Singlet-A 5.9129 209.68 0.0017 0.000 71 75 0.70239 7 Singlet-A 5.9964 206.76 0.0038 0.000 71 76 -0.19479 72 77 0.52697 73 77 0.37593 8 Singlet-A 5.9986 206.69 0.0004 0.000 71 76 0.67207 72 77 0.15614 73 77 0.11115 9 Singlet-A 6.0777 204.00 0.0046 0.000 71 77 0.18519 71 78 0.63160 71 79 0.14565 71 81 -0.10467 74 78 0.10159 10 Singlet-A 6.1291 202.29 0.0467 0.000 70 75 0.62399 72 76 0.23854 74 75 -0.16571 PT14601.600S 2021-07-27T19:21:20.000 -101.57392 -101.56654 -14.40762 -14.34346 -14.30947 -10.26313 -10.25813 -10.24410 -10.23565 -10.22277 -10.21639 -10.21085 -10.20833 -10.20507 -10.20427 -10.18381 -10.17767 -10.16748 -9.48892 -9.48107 -7.25336 -7.24574 -7.24382 -7.24338 -7.23588 -7.23553 -1.08926 -0.92811 -0.91546 -0.89046 -0.85940 -0.84636 -0.82353 -0.78177 -0.76769 -0.74745 -0.70819 -0.65044 -0.64427 -0.63591 -0.61829 -0.59825 -0.59124 -0.54751 -0.53383 -0.51099 -0.49828 -0.49117 -0.47771 -0.46827 -0.45774 -0.45567 -0.44353 -0.43431 -0.43053 -0.42148 -0.41994 -0.40540 -0.39305 -0.37814 -0.37748 -0.37288 -0.35682 -0.35006 -0.34715 -0.34031 -0.33303 -0.33152 -0.32502 -0.29704 -0.28643 -0.27953 -0.27449 -0.26337 -0.04667 -0.04333 -0.01987 -0.01323 -0.00615 0.00663 0.00796 0.01229 0.01520 0.02372 0.02584 0.03070 0.03571 0.03680 0.04155 0.04836 0.05209 0.05742 0.06028 0.06168 0.06647 0.06843 0.07385 0.07793 0.08140 0.08836 0.09168 0.09443 0.10052 0.10470 0.10706 0.10859 0.11338 0.11648 0.11926 0.12095 0.12878 0.13260 0.13412 0.13954 0.14401 0.15004 0.15293 0.15410 0.15491 0.15758 0.16098 0.16560 0.17130 0.17338 0.17699 0.18031 0.18340 0.18694 0.19363 0.19495 0.19662 0.20067 0.20204 0.20328 0.20924 0.21116 0.21198 0.21722 0.21995 0.22426 0.22492 0.22913 0.23299 0.23533 0.23883 0.24380 0.24699 0.24938 0.25294 0.25450 0.25722 0.26088 0.26498 0.26881 0.27382 0.27476 0.28124 0.28423 0.28670 0.28698 0.29564 0.29613 0.30118 0.30569 0.31165 0.32109 0.32640 0.32958 0.33313 0.33776 0.33970 0.34773 0.35383 0.36492 0.37379 0.39779 0.39877 0.40487 0.41522 0.42429 0.43598 0.43796 0.44040 0.45119 0.46073 0.46712 0.47080 0.47149 0.48175 0.48945 0.49281 0.50143 0.51383 0.52297 0.53043 0.53909 0.55056 0.56333 0.57411 0.57588 0.58602 0.59208 0.59418 0.60252 0.60461 0.61113 0.62128 0.62375 0.63063 0.63909 0.64401 0.64459 0.65370 0.66006 0.66631 0.67616 0.67961 0.68742 0.69131 0.69475 0.70303 0.70570 0.71134 0.71594 0.72398 0.72499 0.73329 0.73460 0.74039 0.75051 0.75725 0.76745 0.77620 0.78307 0.79334 0.79864 0.81318 0.82112 0.83880 0.84533 0.85280 0.85665 0.85879 0.86517 0.86853 0.87810 0.88156 0.88781 0.89207 0.89407 0.91083 0.91702 0.92533 0.92766 0.93413 0.94893 0.95801 0.96439 0.97339 0.98731 0.99344 0.99623 1.00106 1.01010 1.02199 1.03227 1.04521 1.05517 1.06430 1.07513 1.09585 1.10310 1.11178 1.12144 1.14286 1.15343 1.16025 1.17641 1.18871 1.20489 1.20653 1.21579 1.24033 1.24282 1.25466 1.27182 1.29929 1.30530 1.32064 1.33392 1.33867 1.34477 1.35742 1.38342 1.40533 1.43903 1.45095 1.45523 1.48279 1.49326 1.50303 1.50984 1.52435 1.52833 1.54363 1.55198 1.55517 1.56507 1.57111 1.57666 1.58348 1.59587 1.61201 1.61790 1.63435 1.63903 1.65312 1.65709 1.66354 1.68014 1.68391 1.69467 1.70817 1.71754 1.72648 1.73607 1.74471 1.76410 1.76924 1.77184 1.78855 1.79944 1.80546 1.81991 1.82193 1.83491 1.84859 1.86073 1.86665 1.88821 1.89742 1.91688 1.92583 1.93180 1.95615 1.96332 1.98052 1.98952 2.00294 2.01968 2.02531 2.05607 2.06033 2.08291 2.10591 2.12490 2.12629 2.14275 2.17345 2.18566 2.20018 2.20865 2.23022 2.24465 2.25593 2.27524 2.28217 2.29034 2.30440 2.31334 2.32346 2.33132 2.34576 2.36411 2.36998 2.38409 2.40261 2.41694 2.42503 2.44376 2.45051 2.46412 2.47902 2.50058 2.50620 2.51055 2.52512 2.53789 2.55799 2.56113 2.57089 2.58264 2.59244 2.59632 2.60865 2.61988 2.62631 2.63208 2.64717 2.66571 2.67607 2.69647 2.71253 2.71924 2.72630 2.73108 2.74259 2.75107 2.75954 2.77656 2.79042 2.79368 2.80672 2.81711 2.83271 2.84247 2.85247 2.85690 2.86059 2.90626 2.91173 2.92912 2.93031 2.94001 2.94511 2.96645 2.98363 3.01874 3.03587 3.05816 3.08349 3.10667 3.12218 3.13238 3.15721 3.16842 3.22040 3.23697 3.25510 3.35043 3.40176 3.44774 3.49351 3.53197 3.55216 3.56972 3.63879 3.66887 3.69333 3.76974 3.78897 3.79967 3.80532 3.81261 3.81986 3.82326 3.85887 3.89600 3.94964 3.99220 4.04590 4.07311 4.11987 4.13325 4.16859 4.25733 4.31085 4.38170 4.46337 4.65012 4.81120 4.81348 5.09053 5.43719 9.77491 9.83361 23.51224 23.83285 23.86131 23.87937 23.89095 23.92591 23.93769 23.94264 23.95463 23.97102 24.03305 24.05845 24.14413 25.83548 25.97143 26.10848 26.34132 26.61195 26.79582 35.47717 35.53831 35.68098 215.76702 215.84052 1-A. Mulliken charges: 1 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 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.204431 0.406360 0.215831 -0.206836 -0.130295 0.260813 -0.568682 -0.621489 1.320359 -0.196167 -0.270769 -0.799351 -0.666908 -0.559587 -0.877540 -0.173495 0.473175 -0.046917 0.151013 0.157830 0.136787 0.173099 0.173832 0.136646 0.154914 0.135571 0.135064 0.138502 0.142150 0.167574 0.153184 0.146163 0.134737 -0.00000 -2.2581 -2.4306 -0.3111 3.3322 -123.7754 -135.7936 -116.6876 -0.3901 -2.8848 -0.7327 1.6435 -10.3747 8.7313 -0.3901 -2.8848 -0.7327 -18.0852 -48.3833 5.0626 -6.2126 -7.2169 8.4514 11.5938 6.1164 -11.7068 -15.3557 -3537.1213 -3412.4150 -1017.5089 -21.7215 -10.3390 -57.6856 -122.2859 -31.7604 -12.2945 -1191.0837 -747.9129 -689.2719 1.8101 -29.2197 4.7418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES03 PAULAPLA 2021-07-27T00:00:00.000 0 Electronic spectrum penconazoleCONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3270791 RMSD=1.642e-09 PG=C01 [X(C13H15Cl2N3)] 0 -0.3253873436 1.0399855283 -2.3533902986 0 4.1638566457 1.3550698029 0.5982102116 0 -1.2019131314 -2.3454938975 -0.183947787 0 -1.3068240468 -2.9741664446 1.0141210495 0 0.4675193363 -3.769097505 -0.146143439 0 -1.7744385346 0.0085349321 0.3516919899 0 -2.7403228187 1.162572183 0.0156848718 0 -2.0713171175 -1.2292152164 -0.5207027295 0 -0.2971589515 0.37502906 0.3417655302 0 -2.5269739465 2.4102831063 0.8784862153 0 0.429414616 0.8297315291 -0.7664022797 0 0.4282699151 0.22478137 1.5316433934 0 -3.5544030406 3.5063893876 0.5854830609 0 1.7868436883 1.1339655556 -0.7007908579 0 1.7828760187 0.5164693673 1.6342807826 0 -0.130958166 -2.8253313465 -0.8519067228 0 2.4532684103 0.9748397978 0.5070968186 0 -0.2886903739 -3.8205819292 0.9838827808 0 -1.9931728147 -0.2989494668 1.3783769675 0 -2.661860969 1.4336494586 -1.0399400258 0 -3.7624289111 0.792784809 0.1647448678 0 -1.9307297548 -1.0148296212 -1.5793257417 0 -3.1055323688 -1.54417646 -0.3682746727 0 -2.5746853876 2.1310411871 1.9381080064 0 -1.5169870799 2.7986843707 0.7109662619 0 -0.0932903779 -0.1450973243 2.4066921106 0 -4.5730517144 3.1565228022 0.7807116173 0 -3.5062329395 3.8188559717 -0.4623671169 0 -3.3810038776 4.3903545553 1.2047791044 0 2.3115365276 1.4837884553 -1.5788600937 0 2.3104110518 0.3850801585 2.5696751472 0 0.1620333146 -2.4622836133 -1.8252028042 0 -0.0902735386 -4.4985713248 1.7998970961 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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3254,1.04,-2.3534;4.1639,1.3551,.5982;-1.2019,-2.3455,-.1839;-1.3068,-2.9742,1.0141;.4675,-3.7691,-.1461;-1.7744,.0085,.3517;-2.7403,1.1626,.0157;-2.0713,-1.2292,-.5207;-.2972,.375,.3418;-2.527,2.4103,.8785;.4294,.8297,-.7664;.4283,.2248,1.5316;-3.5544,3.5064,.5855;1.7868,1.134,-.7008;1.7829,.5165,1.6343;-.131,-2.8253,-.8519;2.4533,.9748,.5071;-.2887,-3.8206,.9839;-1.9932,-.2989,1.3784;-2.6619,1.4336,-1.0399;-3.7624,.7928,.1647;-1.9307,-1.0148,-1.5793;-3.1055,-1.5442,-.3683;-2.5747,2.131,1.9381;-1.517,2.7987,.711;-.0933,-.1451,2.4067;-4.5731,3.1565,.7807;-3.5062,3.8189,-.4624;-3.381,4.3904,1.2048;2.3115,1.4838,-1.5789;2.3104,.3851,2.5697;.162,-2.4623,-1.8252;-.0903,-4.4986,1.7999; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF10/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 CONF10 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 1563.3054753977 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 -0.0384607860 0.000000 5.381871 0.000000 4.115367 6.564863 0.000000 5.330738 6.988821 1.357057 0.000000 5.350506 6.361923 2.194329 2.264161 0.000000 3.237454 6.094036 2.481158 3.090952 4.420941 0.000000 3.385182 6.931384 3.835764 4.490479 5.885389 1.541958 0.000000 3.399454 6.841629 1.454423 2.446424 3.610677 1.543125 2.540852 0.000000 2.776118 4.574593 2.914824 3.562106 4.242237 1.522094 2.587586 2.542654 0.000000 4.143637 6.779325 5.049947 5.522632 6.942737 2.571423 1.531903 3.925723 3.066334 0.000000 1.769877 4.010512 3.616979 4.544714 4.640625 2.604125 3.281719 3.248583 1.400964 3.734171 0.000000 4.040550 4.012911 3.493861 3.675819 4.332156 2.508181 3.635596 3.546007 1.401653 3.733162 2.376338 0.000000 5.014645 8.012482 6.353800 6.872623 8.345289 3.931656 2.545756 5.084205 4.524871 1.530657 4.986271 5.246509 0.000000 2.683549 2.717808 4.615889 5.421112 5.107669 3.880341 4.583600 4.527964 2.450709 4.767822 1.392651 2.766966 5.984297 0.000000 4.540965 2.728692 4.517273 4.702700 4.823500 3.815432 4.847332 4.748281 2.452987 4.767868 2.773674 1.389451 6.206943 2.415342 0.000000 4.151256 6.166363 1.350318 2.210627 1.321731 3.490054 4.844055 2.534221 3.419764 6.012222 3.698758 3.911168 7.340078 4.401912 4.583833 0.000000 3.988428 1.754705 4.986232 5.476314 5.184097 4.339516 5.220165 5.136741 2.819922 5.196272 2.395588 2.390168 6.519740 1.388681 1.389271 4.792329 0.000000 5.896088 6.838223 2.091337 1.324360 1.360685 4.155629 5.637352 3.486648 4.244471 6.621533 5.020417 4.144760 8.031694 5.629699 4.850198 2.094165 5.544523 0.000000 4.301202 6.422885 2.693565 2.785775 4.518971 1.093834 2.133356 2.116130 2.098874 2.806203 3.426796 2.482170 4.188881 4.545845 3.871555 3.850275 4.706645 3.932274 0.000000 2.709102 7.019981 4.140784 5.048181 6.136813 2.180621 1.092695 2.776544 2.936257 2.156935 3.161570 4.198013 2.781166 4.471667 5.267672 4.957796 5.363616 6.110216 3.049147 0.000000 4.267947 7.958019 4.065295 4.576173 6.228955 2.145251 1.097116 2.723634 3.494847 2.156867 4.294177 4.444434 2.753896 5.626720 5.743369 5.226081 6.227780 5.832752 2.407292 1.753061 0.000000 2.720030 6.892175 2.061291 3.309717 3.923213 2.191012 2.817903 1.089224 2.879384 4.257669 3.103793 4.096296 5.269168 4.382864 5.144221 2.654474 5.247036 4.139876 3.043746 2.611616 3.108758 0.000000 4.283431 7.885667 2.073609 2.681649 4.215011 2.168196 2.758132 1.091804 3.474834 4.186513 4.276657 4.384821 5.159395 5.587339 5.670364 3.274653 6.165386 3.865870 2.416346 3.084708 2.485359 1.768336 0.000000 4.966558 6.914145 5.140719 5.340821 6.957783 2.768058 2.158953 4.194097 3.289227 1.096837 4.246457 3.580053 2.163567 5.194313 4.656983 6.190445 5.353962 6.446560 2.560529 3.059857 2.519222 4.762722 4.371318 0.000000 3.728701 5.862484 5.230938 5.784624 6.914381 2.824941 2.157969 4.248325 2.738320 1.094985 3.138132 3.329041 2.160476 3.959753 4.117051 5.999433 4.373888 6.737795 3.204298 2.497945 3.060065 4.467607 4.748545 1.752241 0.000000 4.910873 4.862552 3.575221 3.378691 4.468205 2.659490 3.799170 3.695611 2.139162 3.845543 3.360363 1.083765 5.350650 3.850631 2.134078 4.219424 3.368632 3.946106 2.165792 4.579221 4.400969 4.474478 4.327986 3.399662 3.683510 0.000000 5.687264 8.922562 6.524364 6.950401 8.615720 4.233925 2.814249 5.214121 5.119828 2.180107 5.729938 5.845701 1.094608 6.836217 6.935148 7.627596 7.362322 8.190056 4.353535 3.152097 2.573671 5.472826 5.056714 2.526786 3.077734 5.797652 0.000000 4.627728 8.125598 6.586852 7.291267 8.571333 4.263842 2.805529 5.248372 4.775430 2.177364 4.951426 5.689795 1.094507 5.939877 6.578477 7.462536 6.674125 8.414584 4.757522 2.595335 3.100970 5.205221 5.378804 3.078763 2.524789 5.965954 1.766927 0.000000 5.763882 8.155109 7.214475 7.653414 9.122104 4.744381 3.498999 6.022635 5.135926 2.180944 5.575202 5.654150 1.093156 6.398587 6.469707 8.176728 6.796413 8.776712 4.893443 3.781274 3.764261 6.250644 6.145652 2.508469 2.500365 5.729221 1.767244 1.766825 0.000000 2.783923 2.861345 5.380847 6.299956 5.748555 4.753798 5.307263 5.262081 3.423951 5.505282 2.151804 3.847990 6.571495 1.081057 3.396978 5.006272 2.151821 6.439346 5.518508 5.002762 6.356941 4.923405 6.322873 6.055012 4.650790 4.931641 7.467474 6.367538 6.971498 0.000000 5.622536 2.874511 5.232102 5.175778 5.294253 4.663393 5.712904 5.599636 3.429738 5.510160 3.855551 2.155380 6.933659 3.395718 1.081905 5.289069 2.149989 5.192077 4.517513 6.233162 6.544410 6.096001 6.456471 5.226033 4.891754 2.466867 7.633043 7.403880 7.092064 4.291562 0.000000 3.575255 6.038187 2.137220 3.237488 2.149494 3.820175 4.995210 2.865315 3.599577 6.187293 3.468417 4.308087 7.432924 4.103330 4.844391 1.079330 4.743753 3.152632 4.425816 4.875378 5.473277 2.556411 3.693582 6.538407 6.076927 4.831509 7.796333 7.400420 8.288097 4.500281 5.660208 0.000000 6.926809 7.335311 3.131633 2.102677 2.151822 5.024711 6.500363 4.471958 5.091260 7.383683 5.936900 4.759297 8.806497 6.442242 5.356001 3.135833 6.172452 1.079314 4.629852 7.061797 6.645066 5.190653 4.745651 7.081184 7.514734 4.395560 8.929418 9.271797 9.497161 7.278277 5.495989 4.165510 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:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3466,-1.0808,2.335;4.3427,-1.0584,-.306;-1.2614,2.322,.2087;-1.3198,2.9829,-.975;.3249,3.8334,.328;-1.6644,-.0406,-.4331;-2.5851,-1.2551,-.1984;-2.0881,1.1503,.452;-.1731,-.3276,-.3314;-2.2447,-2.4607,-1.0801;.501,-.7787,.8109;.6217,-.0999,-1.4632;-3.227,-3.6192,-.8909;1.8746,-1.0075,.8308;1.9943,-.3151,-1.4801;-.2665,2.8364,.963;2.6113,-.7735,-.3228;-.3548,3.8812,-.8498;-1.83,.2881,-1.4632;-2.5633,-1.5559,.8518;-3.6138,-.9359,-.4073;-2.0078,.9093,1.5112;-3.1256,1.4143,.2374;-2.2361,-2.15,-2.1319;-1.2283,-2.7997,-.8542;.1408,.2699,-2.3613;-4.248,-3.3182,-1.1461;-3.2325,-3.9627,.1483;-2.9632,-4.472,-1.5219;2.3573,-1.3572,1.7327;2.5758,-.1252,-2.3724;-.0203,2.458,1.9433;-.1396,4.5951,-1.6302; 0.3362456 0.2952402 0.2030645 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= 1.07D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 6.20D-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= 952 952 952 952 952 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.33107957204 -1589.38246243426 -0.051382862213 -1589.38223437051 0.000228063746 -1589.38282486504 -0.000590494532 -1589.38284543335 -0.000020568310 -1589.38284997752 -0.000004544163 -1589.38285099309 -0.000001015576 -1589.38285101880 -0.000000025710 -1589.38285103272 -0.000000013915 -1589.38285103319 -0.000000000478 -1589.38285103324 -0.000000000047 -1589.38285103335 -0.000000000112 -1589.38285103 12 1.583994669236e+03 -6.867122136196e+03 2.130477601315e+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. PT12135.200S 2021-07-27T19:33:59.000 -101.57162 -101.56448 -14.40611 -14.34213 -14.30832 -10.26077 -10.25587 -10.24173 -10.23321 -10.22095 -10.21447 -10.20864 -10.20640 -10.20311 -10.20229 -10.18228 -10.17656 -10.16622 -9.48671 -9.47918 -7.25045 -7.24311 -7.24201 -7.24153 -7.23439 -7.23401 -1.08500 -0.92493 -0.91229 -0.88704 -0.85661 -0.84361 -0.82159 -0.78023 -0.76549 -0.74519 -0.70652 -0.64876 -0.64198 -0.63343 -0.61663 -0.59679 -0.58950 -0.54563 -0.53179 -0.50893 -0.49653 -0.48954 -0.47616 -0.46632 -0.45596 -0.45356 -0.44244 -0.43302 -0.42883 -0.42054 -0.41837 -0.40427 -0.39105 -0.37704 -0.37662 -0.37183 -0.35585 -0.34937 -0.34656 -0.33970 -0.33241 -0.33057 -0.32390 -0.29630 -0.28598 -0.27879 -0.27352 -0.26252 -0.04742 -0.04399 -0.02121 -0.01306 -0.00696 0.00528 0.00714 0.01109 0.01367 0.02260 0.02486 0.02941 0.03416 0.03549 0.03878 0.04670 0.05060 0.05602 0.05900 0.05995 0.06440 0.06652 0.07175 0.07663 0.07860 0.08636 0.08984 0.09206 0.09862 0.10127 0.10389 0.10521 0.11034 0.11398 0.11821 0.11956 0.12606 0.13004 0.13177 0.13589 0.13933 0.14504 0.14778 0.14947 0.15005 0.15291 0.15790 0.15962 0.16595 0.16942 0.17247 0.17714 0.17957 0.18002 0.18626 0.18781 0.18930 0.19301 0.19537 0.19820 0.20201 0.20462 0.20580 0.20874 0.21192 0.21692 0.21896 0.22296 0.22454 0.22640 0.23165 0.23433 0.23687 0.24092 0.24182 0.24389 0.24751 0.24954 0.25360 0.25645 0.26377 0.26442 0.26666 0.26767 0.27380 0.27557 0.28225 0.28337 0.28644 0.29244 0.29731 0.29950 0.30414 0.30690 0.30984 0.31467 0.31857 0.32558 0.32670 0.33056 0.33529 0.34241 0.34886 0.35029 0.35518 0.36109 0.36709 0.37181 0.37603 0.38142 0.38670 0.38858 0.39338 0.39734 0.40007 0.40793 0.41154 0.41601 0.42212 0.42342 0.42481 0.43112 0.43763 0.44264 0.44560 0.44921 0.45295 0.45949 0.46427 0.46689 0.47167 0.47678 0.48149 0.49273 0.49814 0.50578 0.50610 0.51488 0.52067 0.52436 0.53135 0.53592 0.53711 0.54071 0.54355 0.54921 0.55062 0.55340 0.55680 0.56311 0.56877 0.57495 0.57578 0.57805 0.58339 0.58602 0.58949 0.59407 0.60128 0.60456 0.60675 0.60998 0.61560 0.62042 0.62613 0.62869 0.63469 0.63678 0.64035 0.64228 0.64606 0.65310 0.65850 0.66055 0.66633 0.66781 0.67727 0.67948 0.68262 0.69061 0.69929 0.70258 0.70527 0.70925 0.71506 0.72191 0.72937 0.73285 0.73981 0.74602 0.75087 0.76248 0.76621 0.77092 0.77657 0.78029 0.78214 0.79446 0.79664 0.80442 0.81051 0.81240 0.81960 0.83628 0.84213 0.84494 0.84851 0.86217 0.87107 0.87664 0.87862 0.89538 0.90035 0.90698 0.91775 0.92076 0.92661 0.93044 0.93301 0.94308 0.94955 0.95318 0.95720 0.97397 0.97908 0.99332 1.00001 1.00358 1.01710 1.02458 1.02927 1.03181 1.03524 1.04414 1.05340 1.05832 1.06013 1.06458 1.07082 1.07622 1.08374 1.08981 1.09441 1.09914 1.10719 1.11081 1.11560 1.12054 1.13321 1.13802 1.14403 1.14591 1.15301 1.15690 1.16135 1.16428 1.16895 1.17265 1.18216 1.18954 1.19197 1.19968 1.20449 1.20840 1.21279 1.22048 1.22263 1.22715 1.23247 1.24016 1.24278 1.24534 1.25595 1.25972 1.26905 1.27243 1.27647 1.28159 1.28309 1.28499 1.28793 1.30017 1.30682 1.30806 1.31865 1.32883 1.32926 1.33185 1.33440 1.34045 1.34815 1.35663 1.35772 1.36711 1.37001 1.37660 1.38641 1.38954 1.39295 1.40256 1.40740 1.41513 1.42352 1.42775 1.43792 1.44424 1.45439 1.45836 1.46297 1.46611 1.47012 1.47849 1.48851 1.50669 1.51674 1.52442 1.52710 1.53332 1.53896 1.54656 1.55137 1.55315 1.56407 1.57528 1.58246 1.60647 1.61239 1.62605 1.63181 1.63939 1.64129 1.65445 1.66027 1.67233 1.67727 1.68513 1.69097 1.69856 1.71446 1.71878 1.72476 1.74161 1.74980 1.76769 1.76852 1.78065 1.79578 1.80456 1.81349 1.82564 1.84102 1.85286 1.85601 1.86945 1.88095 1.89536 1.90852 1.91037 1.91824 1.92768 1.93581 1.93987 1.95078 1.97057 1.97755 1.99429 2.00748 2.01675 2.02935 2.03279 2.04089 2.04576 2.05358 2.07449 2.08147 2.08632 2.09364 2.10879 2.11700 2.11976 2.13104 2.14008 2.14469 2.15385 2.16867 2.17583 2.18266 2.19562 2.20361 2.20924 2.21562 2.21745 2.23325 2.24177 2.24623 2.25455 2.26932 2.28064 2.29364 2.29830 2.30633 2.31693 2.33441 2.34276 2.35484 2.36496 2.37086 2.39215 2.40019 2.41201 2.42475 2.43529 2.44132 2.44695 2.46600 2.48354 2.49889 2.52370 2.53334 2.55881 2.56950 2.57598 2.59019 2.61594 2.63988 2.64992 2.65837 2.67023 2.69533 2.70376 2.72483 2.73015 2.74455 2.76632 2.77079 2.77581 2.78975 2.80079 2.81186 2.81474 2.82217 2.83678 2.84074 2.84954 2.85187 2.86244 2.87893 2.88212 2.89160 2.89748 2.90135 2.90680 2.92278 2.92466 2.93188 2.93920 2.94345 2.96364 2.97289 2.98381 2.98930 2.99906 3.02066 3.02785 3.05005 3.05217 3.07069 3.07618 3.08978 3.09754 3.10083 3.10294 3.11835 3.13623 3.15168 3.15779 3.16642 3.17224 3.18225 3.18568 3.20126 3.20326 3.21242 3.21918 3.22265 3.22786 3.24036 3.25305 3.26113 3.26545 3.28082 3.29148 3.29908 3.30851 3.31134 3.31971 3.33642 3.34762 3.35152 3.36394 3.37929 3.38267 3.39488 3.40576 3.41215 3.42864 3.43629 3.43889 3.45037 3.45604 3.46343 3.47819 3.48389 3.50389 3.52254 3.53989 3.54953 3.58213 3.58766 3.58847 3.59799 3.60695 3.61537 3.63185 3.63787 3.64823 3.65898 3.66570 3.67429 3.67874 3.68530 3.70606 3.74165 3.75189 3.76499 3.77473 3.78008 3.81200 3.83866 3.84347 3.86146 3.87745 3.88752 3.88885 3.90178 3.90832 3.92090 3.93191 3.96323 3.97411 3.99197 3.99811 4.01798 4.05244 4.05956 4.07648 4.08558 4.10124 4.11577 4.13182 4.14094 4.16021 4.16426 4.18401 4.19232 4.20250 4.20668 4.22316 4.23621 4.24065 4.26211 4.26436 4.28216 4.29773 4.31073 4.31405 4.31598 4.32032 4.33858 4.35221 4.35872 4.37362 4.38617 4.39304 4.39698 4.41286 4.42945 4.43507 4.44330 4.46424 4.46784 4.48182 4.49231 4.50303 4.52234 4.53058 4.54195 4.55133 4.55512 4.56451 4.57851 4.59875 4.62198 4.64607 4.64873 4.65247 4.66536 4.68421 4.68757 4.72579 4.74124 4.76561 4.78523 4.80042 4.82468 4.83847 4.86028 4.88956 4.89697 4.90151 4.91419 4.91517 4.94985 4.96825 4.98195 5.02729 5.03426 5.09700 5.11267 5.11649 5.15064 5.16327 5.19484 5.21495 5.23646 5.24860 5.26181 5.26737 5.27173 5.28235 5.29293 5.37085 5.40122 5.41805 5.44374 5.47089 5.48592 5.52819 5.54845 5.58790 5.69804 5.71389 5.75515 5.79237 5.79579 5.80410 5.82421 5.85197 5.85923 5.87146 5.87957 5.91648 5.99387 6.07472 6.12837 6.17106 6.22698 6.40565 6.53824 6.68214 7.08915 7.11272 7.14134 7.16236 7.17036 7.19164 7.19427 7.20135 7.23565 7.25452 7.26389 7.28115 7.29243 7.29886 7.32650 7.35237 7.36488 7.36782 7.38132 7.39083 7.40302 7.43165 7.43414 7.44885 7.46585 7.51399 7.52680 7.57212 7.60195 7.61725 7.62207 7.63360 7.67813 7.71047 7.75798 7.80367 7.82730 7.83906 7.84832 7.89221 7.89736 7.93464 7.94133 7.95858 7.97308 7.98061 7.99738 8.02130 8.05632 8.10809 8.13554 8.19812 8.20894 8.26123 8.26629 8.29008 8.32162 8.37003 8.40332 8.42723 8.45848 8.62955 8.76350 8.82476 9.33584 10.03418 10.08838 10.17968 10.45446 10.49873 10.54266 10.55384 10.58159 10.66821 10.71329 10.79271 10.91611 10.98485 11.09141 11.27452 11.49136 12.28538 24.02302 24.26778 24.41092 24.46347 24.51564 24.52574 24.90704 24.94701 24.98478 25.14867 25.32306 25.39044 25.76025 26.04158 26.25513 27.04562 27.25535 28.15868 28.51705 36.17902 36.21758 36.33728 216.04252 216.12001 1-A. Mulliken charges: 1 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 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.772258 -0.337017 -0.084839 -0.703566 -0.857427 0.187697 -0.246021 -0.023260 0.971894 -0.266518 0.734138 -0.327399 -0.669608 -1.166521 -0.909197 0.317722 1.279487 0.498405 0.117841 0.187958 0.139687 0.175377 0.142494 0.145685 0.175238 0.148257 0.149380 0.150631 0.139382 0.154540 0.153819 0.213155 0.180847 -0.00000 -2.2182 -2.3968 -0.2943 3.2790 -123.4921 -135.0750 -116.5161 -0.3488 -2.7798 -0.6536 1.5356 -10.0472 8.5116 -0.3488 -2.7798 -0.6536 -17.6875 -47.1613 5.6233 -5.6719 -6.6246 8.3824 11.4994 6.0187 -11.1878 -14.9591 -3533.3173 -3400.5266 -1017.3779 -21.5724 -10.4600 -58.3298 -120.3923 -30.9412 -11.8465 -1187.2521 -746.5014 -687.9056 1.9290 -29.0826 4.1123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES03 PAULAPLA 2021-07-27T00:00:00.000 0 Single Point penconazole CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.382851 RMSD=7.047e-09 Dipole=-0.9278802,0.8958808,0.0256176 Quadrupole=0.825091,-7.4242282,6.5991372,0.7928537,1.6849313,0.0828873 PG=C01 [X(C13H15Cl2N3)] 0 -0.3253873436 1.0399855283 -2.3533902986 0 4.1638566457 1.3550698029 0.5982102116 0 -1.2019131314 -2.3454938975 -0.183947787 0 -1.3068240468 -2.9741664446 1.0141210495 0 0.4675193363 -3.769097505 -0.146143439 0 -1.7744385346 0.0085349321 0.3516919899 0 -2.7403228187 1.162572183 0.0156848718 0 -2.0713171175 -1.2292152164 -0.5207027295 0 -0.2971589515 0.37502906 0.3417655302 0 -2.5269739465 2.4102831063 0.8784862153 0 0.429414616 0.8297315291 -0.7664022797 0 0.4282699151 0.22478137 1.5316433934 0 -3.5544030406 3.5063893876 0.5854830609 0 1.7868436883 1.1339655556 -0.7007908579 0 1.7828760187 0.5164693673 1.6342807826 0 -0.130958166 -2.8253313465 -0.8519067228 0 2.4532684103 0.9748397978 0.5070968186 0 -0.2886903739 -3.8205819292 0.9838827808 0 -1.9931728147 -0.2989494668 1.3783769675 0 -2.661860969 1.4336494586 -1.0399400258 0 -3.7624289111 0.792784809 0.1647448678 0 -1.9307297548 -1.0148296212 -1.5793257417 0 -3.1055323688 -1.54417646 -0.3682746727 0 -2.5746853876 2.1310411871 1.9381080064 0 -1.5169870799 2.7986843707 0.7109662619 0 -0.0932903779 -0.1450973243 2.4066921106 0 -4.5730517144 3.1565228022 0.7807116173 0 -3.5062329395 3.8188559717 -0.4623671169 0 -3.3810038776 4.3903545553 1.2047791044 0 2.3115365276 1.4837884553 -1.5788600937 0 2.3104110518 0.3850801585 2.5696751472 0 0.1620333146 -2.4622836133 -1.8252028042 0 -0.0902735386 -4.4985713248 1.7998970961