Gaussian 09 GINC-KIMIK2072 CBGUSER 000276246 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.0719999999998 0 1 AuxInfo=1/0/N:18,17,16,14,13,12,15,10,8,9,11,7,6,20,19,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,20.1/rA:31ClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s5s7;s8;s9;s10;s11;s12s15;s13;s14s17;s4s5;s1s2s19;s6;s12;s13;s14;s15;s16;s17;s3;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14873.inp" -scrdir="/scratch/" chk=000276246.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276246 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 20 20 20 6 28 19 11 19 30 7 9 21 8 11 10 12 10 13 14 15 16 22 17 23 18 24 16 25 26 18 27 29 20 31 1.753 1.766 1.4281 0.9836 1.2089 1.431 1.4009 1.0355 1.5205 1.5227 1.1146 1.4232 1.3951 1.4757 1.3859 1.4277 1.3811 1.3856 1.4155 1.4086 1.0862 1.4099 1.0888 1.4087 1.0875 1.3907 1.0957 1.0918 1.3935 1.0894 1.0898 1.5418 1.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 11 19 3 3 3 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 5 5 7 8 8 16 9 9 17 10 10 18 11 11 16 12 12 15 13 13 18 14 14 17 4 4 5 1 1 1 2 2 19 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 28 19 30 30 7 9 21 9 21 21 8 11 11 10 12 12 10 13 13 9 14 14 7 15 15 16 22 22 17 23 23 18 24 24 16 25 25 15 26 26 18 27 27 17 29 29 5 20 20 2 19 31 19 31 31 110.5644 125.0248 114.731 120.171 112.0979 114.1412 102.8513 102.6344 112.925 112.5792 110.3961 129.3463 120.2561 108.2059 121.0017 130.7867 109.9094 129.0882 120.9905 108.5906 130.866 120.5349 117.9507 123.2597 118.7648 118.1286 121.3495 120.5219 118.2716 121.1596 120.5687 118.3119 121.224 120.4641 120.0339 119.8135 120.1518 121.7479 119.0464 119.2046 120.8716 119.1944 119.9338 121.0166 119.1398 119.8436 124.6224 122.1362 113.1897 108.1528 109.0548 109.1132 110.0876 109.0407 111.3288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 19 19 30 30 11 11 30 30 3 3 9 9 21 21 3 3 7 7 21 21 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 5 5 7 7 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 13 13 27 27 4 4 4 5 5 5 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 6 6 6 11 11 11 11 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 20 7 9 21 7 15 7 15 4 20 4 20 8 11 8 11 8 11 10 13 10 13 10 13 10 12 10 12 5 15 5 15 9 14 9 14 16 22 16 22 8 14 8 14 17 23 17 23 18 24 18 24 16 25 16 25 15 26 15 26 18 27 18 27 17 29 17 29 12 26 12 26 14 29 14 29 1 2 31 1 2 31 -64.4261 51.7203 173.984 -169.6933 12.145 7.1848 -170.9769 -2.3697 -179.7929 -179.0895 3.4872 128.045 -52.4066 5.1312 -175.3204 -116.3378 63.2107 -126.204 55.0628 -4.6744 176.5923 117.0304 -61.7029 -3.7848 176.9962 176.6195 -2.5995 5.2514 -176.5021 -175.2386 3.0078 0.6829 -178.2423 179.7987 0.8735 0.5265 -179.4035 -178.4936 1.5764 2.6686 -178.275 -178.4783 0.5781 178.3835 -1.7411 -0.2271 179.6483 178.3849 -1.5525 -0.4323 179.6302 176.7077 -3.6192 -1.4398 178.2332 1.073 -179.302 -178.9964 0.6287 -0.2483 179.9004 179.8755 0.0242 -0.0407 -179.9856 179.8973 -0.0476 -0.6217 179.7538 179.7063 0.0818 0.3894 -179.6661 -179.7604 0.1841 9.1728 127.6804 -111.2749 -173.3312 -54.8236 66.221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 179 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57067 LenC2= 9623 LenP2D= 30763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.81D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00893 0.01110 0.01268 0.01290 0.01466 0.01521 0.01594 0.01691 0.01798 0.01870 0.01927 0.02030 0.02039 0.02076 0.02081 0.02097 0.02106 0.02141 0.02168 0.02177 0.02203 0.03199 0.03919 0.05378 0.06368 0.07032 0.07130 0.10093 0.12717 0.14341 0.15112 0.15988 0.16000 0.16000 0.16001 0.16004 0.16008 0.16176 0.16344 0.16438 0.21994 0.22063 0.22540 0.22795 0.23263 0.23431 0.24060 0.24209 0.24548 0.24690 0.25036 0.25148 0.27590 0.28789 0.29430 0.30096 0.31774 0.32232 0.34072 0.34160 0.34606 0.34837 0.34885 0.34955 0.35116 0.35261 0.36444 0.38616 0.39434 0.40176 0.41326 0.41478 0.41641 0.42602 0.43024 0.44255 0.45538 0.45783 0.46078 0.46895 0.47091 0.47895 0.48302 0.50893 0.64148 0.98873 RFO step: Lambda=-1.00826255D-07. 1 2 3 0.00105311 0.00000131 0.00000000 0.00000125 0.00000007 0.00000007 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 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 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 3.54428 3.55116 2.80820 1.87486 2.39507 2.68989 2.59966 1.95501 2.88092 2.88608 2.09164 2.68114 2.66504 2.80351 2.66560 2.69848 2.65129 2.66392 2.69143 2.67740 2.06890 2.68234 2.07000 2.67747 2.07021 2.67272 2.06228 2.07033 2.67687 2.07005 2.07058 2.90151 2.06981 1.89625 2.22257 1.99551 2.06313 1.98340 2.03431 1.78268 1.78899 1.94227 1.93736 1.93132 2.22911 2.12254 1.88503 2.09813 2.29990 1.91551 2.25204 2.11507 1.89723 2.28754 2.09828 2.04157 2.17339 2.06778 2.06057 2.12017 2.10245 2.06889 2.10742 2.10687 2.07118 2.11360 2.09840 2.08405 2.08942 2.10971 2.13228 2.08412 2.06671 2.10275 2.09162 2.08880 2.11006 2.08774 2.08538 2.20860 2.05918 2.01535 1.92211 1.93808 1.86643 1.94837 1.86577 1.91993 -1.18122 0.89360 3.00818 -2.99482 0.17936 0.21608 -2.89293 0.00009 3.12990 3.07002 -0.08335 2.31841 -0.84549 0.10791 -3.05598 -1.96396 1.15534 -2.27609 0.90182 -0.09878 3.07913 1.97654 -1.12874 -0.07856 3.07825 3.08374 -0.04262 0.10242 -3.06971 -3.06368 0.04738 0.01271 -3.11152 3.13666 0.01243 0.00782 -3.13225 -3.11436 0.02876 0.05758 -3.09917 -3.11699 0.00945 3.10577 -0.04007 0.00413 3.14147 3.10954 -0.02797 -0.01301 3.13265 3.09028 -0.05375 -0.01828 3.12087 0.02099 -3.13388 -3.12211 0.00620 -0.01391 3.13332 3.13194 -0.00402 0.00328 -3.13668 3.14083 0.00088 -0.01577 3.13898 3.12829 -0.00014 0.01036 -3.13287 -3.13686 0.00309 1.99781 -2.13311 -0.06484 -1.13307 1.01920 3.08746 0.00009 -0.00005 -0.00001 0.00000 -0.00006 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -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 -0.00004 -0.00004 0.00008 -0.00005 -0.00005 0.00000 0.00014 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00010 -0.00002 0.00003 0.00002 -0.00004 -0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 -0.00007 0.00002 0.00000 -0.00003 -0.00012 0.00002 -0.00004 -0.00002 0.00005 0.00011 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00010 0.00010 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00013 -0.00001 0.00014 -0.00012 -0.00023 -0.00025 0.00050 0.00019 -0.00011 -0.00002 -0.00012 0.00000 -0.00034 -0.00025 -0.00016 -0.00006 0.00014 0.00016 -0.00005 -0.00003 0.00019 0.00003 0.00025 0.00009 0.00010 -0.00006 -0.00008 0.00009 -0.00023 -0.00006 -0.00012 0.00005 -0.00018 -0.00027 -0.00003 -0.00012 0.00019 0.00010 0.00001 -0.00007 0.00003 -0.00004 0.00013 0.00006 0.00019 0.00003 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0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00011 0.00000 0.00011 -0.00013 -0.00037 -0.00032 0.00056 0.00029 -0.00004 -0.00001 -0.00006 0.00000 -0.00094 -0.00095 -0.00003 -0.00004 0.00059 0.00035 -0.00035 -0.00059 0.00024 0.00011 0.00026 0.00013 0.00013 0.00000 -0.00013 0.00000 -0.00023 -0.00009 -0.00012 0.00002 -0.00020 -0.00026 -0.00008 -0.00014 0.00019 0.00020 0.00005 0.00006 0.00005 0.00002 0.00011 0.00009 0.00013 0.00003 0.00006 -0.00004 0.00012 0.00014 -0.00001 0.00002 -0.00016 -0.00005 0.00000 0.00010 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00007 0.00003 0.00006 -0.00004 -0.00006 0.00006 0.00004 -0.00001 0.00004 -0.00011 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00007 -0.00006 0.00001 0.00000 -0.00004 -0.00004 -0.00222 -0.00226 -0.00157 -0.00200 -0.00204 -0.00135 3.54478 3.55073 2.80820 1.87485 2.39504 2.68985 2.59964 1.95501 2.88083 2.88604 2.09167 2.68118 2.66500 2.80348 2.66557 2.69852 2.65127 2.66391 2.69144 2.67743 2.06889 2.68236 2.07000 2.67748 2.07021 2.67269 2.06229 2.07033 2.67686 2.07005 2.07058 2.90141 2.06978 1.89623 2.22263 1.99549 2.06304 1.98331 2.03433 1.78261 1.78899 1.94232 1.93745 1.93133 2.22913 2.12251 1.88501 2.09815 2.29989 1.91551 2.25205 2.11505 1.89721 2.28755 2.09830 2.04150 2.17344 2.06781 2.06056 2.12015 2.10247 2.06889 2.10740 2.10689 2.07117 2.11360 2.09841 2.08404 2.08939 2.10975 2.13227 2.08412 2.06671 2.10277 2.09163 2.08878 2.11006 2.08775 2.08537 2.20849 2.05918 2.01546 1.92197 1.93771 1.86611 1.94893 1.86606 1.91989 -1.18124 0.89354 3.00819 -2.99576 0.17841 0.21605 -2.89297 0.00067 3.13025 3.06966 -0.08395 2.31864 -0.84538 0.10817 -3.05585 -1.96382 1.15534 -2.27622 0.90183 -0.09901 3.07904 1.97642 -1.12872 -0.07877 3.07800 3.08366 -0.04276 0.10261 -3.06951 -3.06363 0.04744 0.01276 -3.11150 3.13677 0.01252 0.00795 -3.13222 -3.11430 0.02872 0.05769 -3.09902 -3.11700 0.00947 3.10562 -0.04013 0.00413 3.14157 3.10956 -0.02798 -0.01303 3.13262 3.09031 -0.05369 -0.01826 3.12093 0.02095 -3.13394 -3.12205 0.00624 -0.01392 3.13336 3.13183 -0.00408 0.00328 -3.13667 3.14085 0.00090 -0.01580 3.13896 3.12822 -0.00020 0.01037 -3.13286 -3.13690 0.00305 1.99560 -2.13537 -0.06641 -1.13506 1.01716 3.08611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000018 0.005631 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.300575e-07 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 20 20 20 6 28 19 11 19 30 7 9 21 8 11 10 12 10 13 14 15 16 22 17 23 18 24 16 25 26 18 27 29 20 31 1.8756 1.8792 1.486 0.9921 1.2674 1.4234 1.3757 1.0345 1.5245 1.5272 1.1068 1.4188 1.4103 1.4836 1.4106 1.428 1.403 1.4097 1.4242 1.4168 1.0948 1.4194 1.0954 1.4169 1.0955 1.4143 1.0913 1.0956 1.4165 1.0954 1.0957 1.5354 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 11 19 3 3 3 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 5 5 7 8 8 16 9 9 17 10 10 18 11 11 16 12 12 15 13 13 18 14 14 17 4 4 5 1 1 1 2 2 19 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 28 19 30 30 7 9 21 9 21 21 8 11 11 10 12 12 10 13 13 9 14 14 7 15 15 16 22 22 17 23 23 18 24 24 16 25 25 15 26 26 18 27 27 17 29 29 5 20 20 2 19 31 19 31 31 108.6473 127.3437 114.3344 118.2087 113.6402 116.5573 102.1403 102.5017 111.2838 111.0027 110.6565 127.7184 121.6127 108.0041 120.2142 131.7744 109.7509 129.0323 121.1845 108.7034 131.0666 120.2228 116.9736 124.5259 118.4751 118.0619 121.4768 120.4612 118.5388 120.746 120.7147 118.6701 121.1003 120.2292 119.4071 119.7151 120.8776 122.1704 119.4114 118.414 120.4787 119.8412 119.6793 120.8976 119.6188 119.4835 126.5433 117.9826 115.4709 110.1287 111.0437 106.9383 111.6334 106.9008 110.0038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 28 28 28 19 19 30 30 11 11 30 30 3 3 9 9 21 21 3 3 7 7 21 21 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 5 5 7 7 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 13 13 27 27 4 4 4 5 5 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 6 6 6 11 11 11 11 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 7 9 21 7 15 7 15 4 20 4 20 8 11 8 11 8 11 10 13 10 13 10 13 10 12 10 12 5 15 5 15 9 14 9 14 16 22 16 22 8 14 8 14 17 23 17 23 18 24 18 24 16 25 16 25 15 26 15 26 18 27 18 27 17 29 17 29 12 26 12 26 14 29 14 29 1 2 31 1 2 -67.6791 51.1997 172.3562 -171.5903 10.2764 12.3807 -165.7526 0.005 179.3303 175.8989 -4.7757 132.8349 -48.4428 6.1827 -175.095 -112.5264 66.1959 -130.4102 51.6705 -5.6597 176.4211 113.2471 -64.6722 -4.5014 176.371 176.6854 -2.4422 5.8682 -175.8814 -175.5358 2.7147 0.7281 -178.277 179.7172 0.7122 0.448 -179.4645 -178.4394 1.648 3.2989 -177.5692 -178.5903 0.5416 177.9476 -2.296 0.2368 179.9932 178.1637 -1.6028 -0.7457 179.4878 177.0598 -3.0798 -1.0476 178.8128 1.2029 -179.5582 -178.8836 0.3552 -0.7968 179.5262 179.4467 -0.2302 0.1879 -179.7183 179.9565 0.0503 -0.9033 179.8505 179.238 -0.0082 0.5935 -179.5002 -179.729 0.1773 114.4663 -122.2182 -3.7152 -64.92 58.3956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:18,17,16,14,13,12,15,10,8,9,11,7,6,20,19,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,20.1/rA:31ClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s5s7;s8;s9;s10;s11;s12s15;s13;s14s17;s4s5;s1s2s19;s6;s12;s13;s14;s15;s16;s17;s3;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.849662 0.000000 6.464822 4.518308 0.000000 2.836600 3.696770 5.322845 0.000000 3.968406 3.039390 3.020624 2.312675 0.000000 6.806659 4.883757 1.428085 5.241641 3.033138 0.000000 6.368422 5.026742 2.446416 4.285269 2.421886 1.520472 0.000000 7.625013 6.423446 3.496743 5.280215 3.735113 2.417769 1.423193 0.000000 8.308523 6.384858 2.477249 6.569548 4.452256 1.522701 2.375556 2.357800 0.000000 8.707647 7.134254 3.505697 6.578212 4.754437 2.416066 2.348519 1.475708 1.427653 0.000000 5.194902 4.365252 3.135192 2.914805 1.431040 2.635845 1.395062 2.443863 3.750138 3.671966 0.000000 7.883356 7.132605 4.725057 5.250348 4.269168 3.733080 2.444993 1.385892 3.716961 2.602000 2.840509 0.000000 9.372495 7.217123 3.180144 7.842035 5.644067 2.622593 3.735921 3.671110 1.381096 2.444604 5.086664 4.979729 0.000000 10.076057 8.506075 4.735553 7.864646 6.122870 3.730077 3.708055 2.602604 2.443019 1.385648 4.979417 3.287693 2.842813 0.000000 5.559990 5.357430 4.475307 2.832093 2.504653 3.882977 2.418734 2.794085 4.729891 4.248785 1.415480 2.445329 6.108727 5.366676 0.000000 6.937729 6.648496 5.102335 4.167329 3.761280 4.287267 2.783107 2.396955 4.702296 3.827577 2.430686 1.408561 6.050957 4.671770 1.390720 0.000000 10.667830 8.588240 4.499831 8.955239 6.841758 3.863497 4.706374 4.238275 2.395790 2.784048 6.098205 5.357489 1.409893 2.439112 6.931408 6.610696 0.000000 10.976389 9.146773 5.126407 8.963594 7.039512 4.285347 4.694238 3.829729 2.779140 2.399182 6.053391 4.672711 2.438384 1.408724 6.622210 6.036340 1.393465 0.000000 2.686049 2.714028 4.318147 1.208928 1.400891 4.413292 3.736638 4.950179 5.843267 6.085036 2.512275 5.235485 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1.410573 3.752727 2.641763 2.868396 0.000000 7.373909 7.474168 3.258003 7.910452 5.624316 2.645695 3.762032 3.702070 1.403001 2.466226 5.118692 5.039976 0.000000 8.694028 8.686627 4.865465 8.012227 6.137981 3.753705 3.732180 2.633610 2.460254 1.409684 5.031308 3.349394 2.864104 0.000000 5.516140 5.413937 4.524326 2.957089 2.520451 3.894333 2.435699 2.833955 4.761113 4.292996 1.424242 2.478229 6.161004 5.441149 0.000000 6.817826 6.715762 5.188040 4.325520 3.786523 4.301974 2.791190 2.424337 4.733473 3.866473 2.450915 1.416820 6.106365 4.738161 1.414343 0.000000 8.754439 8.809514 4.600627 9.057717 6.839865 3.895973 4.742819 4.282749 2.426122 2.820659 6.147866 5.434595 1.419434 2.464814 7.005067 6.685840 0.000000 9.330383 9.341419 5.253861 9.098166 7.051504 4.319102 4.727406 3.868384 2.808295 2.431292 6.108461 4.742035 2.461928 1.416855 6.700149 6.108946 1.416540 0.000000 2.818389 2.831309 4.169804 1.267419 1.375679 4.343417 3.727124 4.965414 5.792227 6.073516 2.508839 5.285473 6.978847 7.456819 3.072879 4.480043 8.210441 8.412196 0.000000 1.875552 1.879191 4.528508 2.406242 2.463075 5.064365 4.844990 6.196654 6.579898 7.122891 3.840038 6.695349 7.590164 8.530022 4.588684 5.985786 8.924527 9.331646 1.535415 0.000000 4.539886 5.347066 2.031071 5.317706 3.139810 1.106848 2.185015 3.124838 2.183881 3.124346 3.026279 4.376923 3.028870 4.383662 4.304316 4.821159 4.313295 4.850461 4.357702 4.935938 0.000000 8.392272 8.313975 5.742266 6.415669 5.382460 4.611176 3.454575 2.191134 4.301856 2.975734 3.963075 1.094812 5.440423 3.206816 3.465261 2.186028 5.558900 4.617324 6.364268 7.786427 5.237386 0.000000 7.111135 7.259602 3.155346 8.140556 5.800358 2.935344 4.308742 4.541313 2.177081 3.461480 5.555493 5.929022 1.095397 3.959494 6.743424 6.876487 2.191575 3.457241 7.098076 7.492198 3.106893 6.427633 0.000000 9.389673 9.351129 5.750850 8.325237 6.666121 4.603471 4.272076 2.955811 3.460730 2.186951 5.423152 3.192989 3.959576 1.095510 5.555088 4.604900 3.455695 2.184157 7.919689 9.112943 5.238627 2.699060 5.054962 0.000000 5.448563 5.307673 5.262368 2.272328 2.781646 4.802402 3.426567 3.925252 5.791993 5.382084 2.181814 3.465290 7.184039 6.527829 1.091312 2.185311 8.075035 7.791055 2.811444 4.326208 5.121282 4.363351 7.705217 6.606090 0.000000 7.620750 7.488694 6.264696 4.759911 4.675061 5.396437 3.886631 3.419362 5.769889 4.794448 3.435423 2.175356 7.121121 5.493225 2.162238 1.095569 7.603031 6.899554 5.160699 6.692071 5.892584 2.509879 7.930091 5.173063 2.495871 0.000000 9.496017 9.558319 5.357591 10.047229 7.785606 4.813017 5.781682 5.376612 3.421449 3.915995 7.178076 6.524299 2.182235 3.451851 8.080917 7.780979 1.095422 2.177883 9.148093 9.764261 5.140883 6.610808 2.524019 4.352674 9.144565 8.694736 0.000000 5.387515 4.427550 0.992134 5.633476 3.378093 2.033582 2.768959 3.626284 2.705765 3.588021 3.430021 4.801711 3.346372 4.735728 4.657132 5.205023 4.542296 5.116470 4.582057 5.003870 2.866436 5.635982 3.353806 5.579360 5.412303 6.245484 5.291976 0.000000 10.419596 10.412994 6.330560 10.113197 8.113395 5.413643 5.760790 4.792066 3.903928 3.425640 7.120100 5.491070 3.449560 2.177744 7.612920 6.895469 2.175996 1.095702 9.467537 10.415551 5.925975 5.178494 4.356693 2.509934 8.700987 7.591390 2.498209 6.148921 0.000000 3.055060 2.867003 2.110057 3.252824 1.034545 2.536317 2.520107 3.927933 4.029671 4.643714 2.076060 4.759319 5.071837 6.045465 3.386577 4.516156 6.377117 6.780820 2.075627 2.570907 2.663272 5.832530 5.090120 6.717833 3.777376 5.486383 7.245317 2.654208 7.866894 0.000000 2.431947 2.434700 5.614335 2.507356 3.378325 6.123092 5.791110 7.094010 7.634685 8.107846 4.662564 7.453260 8.673462 9.509745 5.178471 6.592731 9.997734 10.363720 2.169735 1.095294 5.981429 8.529153 8.586425 10.038068 4.701489 7.171574 10.850134 6.050965 11.441480 3.633305 0.000000 0.5140418 0.1588954 0.1327968 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 224 224 224 225 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57067 LenC2= 9683 LenP2D= 30809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 227 229 229 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1702.03430418209 -1701.85475596027 0.179548221824 -1702.16852896828 -0.313773008014 -1702.26201374682 -0.093484778536 -1702.33280178927 -0.070788042453 -1702.33707135038 -0.004269561113 -1702.33757230279 -0.000500952407 -1702.33768489402 -0.000112591227 -1702.33769236946 -0.000007475442 -1702.33773092261 -0.000038553154 -1702.33773432063 -0.000003398015 -1702.33773205964 0.000002260989 -1702.33773556800 -0.000003508358 -1702.33773570001 -0.000000132012 -1702.33773570416 -0.000000004149 -1702.33773570464 -0.000000000485 -1702.33773570466 -0.000000000014 -1702.33773570463 0.000000000026 -1702.33773570 18 1.697036793506e+03 -7.403821847490e+03 2.307569166937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80210614e+00 3.50012390e-01 -7.45999660e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.045916818 -0.012448203 -0.001510479 0.020268654 0.037671288 0.030931535 -0.017935020 0.027756748 -0.014736689 -0.028542238 -0.066090599 0.003187712 -0.000664470 0.000756145 0.002524799 0.005136388 -0.011368772 0.012765593 0.012627555 -0.005416576 0.004493839 0.001081496 0.016117768 0.002984169 -0.009059801 -0.013432878 0.003691349 -0.015629381 0.005400413 0.001326728 -0.013121565 0.009808356 -0.000720784 0.001391741 -0.012024301 -0.001792945 0.003253576 0.010299685 0.001357318 0.009487167 -0.005682493 -0.000733065 -0.018215084 -0.003090561 -0.002093329 0.008138845 -0.011497928 -0.000248309 0.004448483 0.013769612 0.000653330 0.008868038 -0.010941854 -0.001033471 0.041461309 0.056348267 -0.008220425 0.014256587 -0.006557730 -0.035124890 0.003090258 -0.004361969 -0.002463199 0.004428583 -0.004069277 -0.000413156 -0.001139471 0.004261392 0.000725271 0.001832699 -0.005052570 -0.000639047 0.003943795 0.001986778 0.000208751 -0.001332482 -0.002274529 -0.000365637 0.003559415 0.002414564 0.000131588 0.002414395 -0.001712089 -0.004866416 0.004113561 -0.000457157 -0.000078698 -0.002598779 -0.004977088 -0.000769532 0.000352564 -0.005134441 0.010828086 0.066090599 0.015153902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1702.36509174066 -1702.36511692305 -0.000025182391 -1702.36511781545 -0.000000892405 -1702.36505154391 0.000066271541 -1702.36505463167 -0.000003087762 -1702.36505203621 0.000002595462 -1702.36505516082 -0.000003124610 -1702.36505528275 -0.000000121924 -1702.36505528348 -0.000000000731 -1702.36505528362 -0.000000000143 -1702.36505528363 -0.000000000012 -1702.36505528360 0.000000000032 -1702.36505528 12 1.695991418253e+03 -7.392748757468e+03 2.302610177520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74386 1.22399 0.97456 1.01166 1.09084 0.92086 1.80309 1.79786 1.78578 0.22752 0.22786 0.22900 0.92527 0.85918 0.70338 0.96606 0.86998 0.61343 0.74386 1.22399 0.97454 1.01169 1.09017 0.92166 1.80257 1.79437 1.78981 0.22756 0.22821 0.22863 0.91849 0.81387 0.75535 0.95960 0.80545 0.69365 1.13238 0.85945 0.94716 0.91287 1.23698 1.17660 1.01514 0.49273 0.44679 0.23634 1.13255 0.85914 0.97759 0.86481 1.25588 1.09073 1.01982 0.38971 0.25976 0.38116 1.15911 0.83112 0.82361 0.74485 0.97143 1.01429 1.14376 0.05300 0.21418 0.45708 1.17440 0.81389 0.73354 0.64620 0.88051 0.80653 0.87957 0.11541 0.06818 0.19659 1.17428 0.81366 0.74391 0.45890 0.92275 0.89140 0.80792 -0.02053 0.04325 0.20008 1.17435 0.81372 0.75408 0.45031 0.90206 0.92987 0.77801 -0.11617 -0.13313 0.20426 1.17435 0.81375 0.75124 0.42151 0.89262 0.92114 0.78504 -0.06909 -0.09494 0.20001 1.17436 0.81372 0.75320 0.46426 0.92657 0.90302 0.77585 -0.10121 -0.07708 0.20676 1.17435 0.81387 0.76030 0.35892 0.86782 0.89856 0.81784 -0.09756 -0.11275 0.18541 1.17435 0.81405 0.74807 0.55669 0.93035 0.91667 0.77603 0.18212 0.09655 0.23869 1.17437 0.81402 0.75062 0.57062 0.91690 0.94375 0.75760 0.04025 0.20108 0.23408 1.17436 0.81403 0.74992 0.55632 0.91528 0.93577 0.76757 0.04522 0.18907 0.23946 1.17435 0.81404 0.75209 0.55986 0.96539 0.88884 0.76820 0.14080 0.07506 0.23394 1.17442 0.81409 0.75576 0.53729 0.90994 0.93704 0.75252 -0.06745 0.14854 0.23952 1.17442 0.81415 0.75591 0.52587 0.92199 0.91929 0.75922 0.05877 0.06187 0.24075 1.17443 0.81413 0.75674 0.52834 0.93932 0.90587 0.75287 0.14457 -0.02231 0.23420 1.17449 0.81420 0.78860 0.20752 0.86084 0.87462 0.76267 0.05237 -0.05389 0.16908 1.17472 0.81366 0.72633 1.01691 0.99282 0.78474 0.69780 0.30749 0.13375 0.09643 0.50941 0.21993 0.51528 0.23996 0.51430 0.22342 0.51548 0.24046 0.50641 0.19249 0.51500 0.25476 0.51517 0.25265 0.48317 0.16335 0.51536 0.25369 0.47201 0.13907 0.50233 0.13527 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 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.025817 0.016530 -0.456446 -0.231148 -0.412437 -0.314820 -0.035623 0.242645 0.204362 0.160564 0.333234 -0.433577 -0.403311 -0.387007 -0.372585 -0.201663 -0.232239 -0.228158 0.349494 -0.744652 0.270662 0.244761 0.262279 0.244054 0.301102 0.230240 0.232179 0.353489 0.230943 0.388918 0.362397 0.00000 1.72278639e+00 -8.64717871e-02 -2.95520438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3789 -0.2198 -0.7511 4.4483 -125.0365 -126.3509 -131.4386 -0.8998 0.5053 1.2471 2.5722 1.2578 -3.8300 -0.8998 0.5053 1.2471 244.6752 -153.3539 -10.7156 98.4741 -22.3151 -2.3382 44.0078 -27.6949 -10.8274 5.2460 -7093.2355 -2241.2193 -553.7879 403.0911 -83.5378 521.8607 -64.4244 -135.2724 -115.8761 -1676.7474 -1460.5803 -481.5364 -7.2674 -27.7848 157.7785 0 -1702.3650553 4.04E-9 2.967E-5 1.9123718,0.9351139,-2.8474857,-0.6689678,0.3756496,0.9272171 C01 [X(C15H11Cl2N1O2)] 1.7227864 -0.0864718 -0.2955204 @ 0.000014471 0.000030144 0.000084282 -0.000034443 0.000009265 0.000067612 -0.000009336 -0.000006807 0.000007053 0.000027224 0.000051781 0.000012085 0.000041809 -0.000051960 0.000025997 0.000012458 -0.000024194 -0.000000761 -0.000008791 0.000037395 -0.000012241 0.000019664 -0.000003593 -0.000013308 -0.000016298 0.000017896 -0.000005834 -0.000005942 -0.000015561 -0.000006071 -0.000018313 0.000003266 -0.000000233 0.000007897 0.000001517 0.000006477 0.000003215 0.000000098 -0.000002638 0.000004836 0.000000050 -0.000001528 0.000018210 -0.000016923 -0.000004963 -0.000007984 0.000008038 -0.000004654 -0.000004307 0.000000392 0.000000986 -0.000000017 0.000000042 -0.000000109 -0.000046378 0.000013438 0.000037782 -0.000003733 -0.000061917 -0.000210916 -0.000009779 0.000002970 0.000010151 0.000003955 0.000003756 -0.000008690 -0.000005524 -0.000001496 0.000006563 0.000000583 0.000001267 -0.000006440 0.000001631 0.000001695 -0.000005271 0.000000871 -0.000000120 -0.000008838 0.000001450 -0.000000022 0.000002367 0.000001568 -0.000001282 0.000009773 0.000001518 0.000005225 -0.000004327 -0.000000135 -0.000000141 -0.000003032 0.000009618 -0.000004218 0.000028727 297.0719999999998 AuxInfo=1/0/N:18,17,16,14,13,12,15,10,8,9,11,7,6,20,19,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,20.1/rA:31ClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s5s7;s8;s9;s10;s11;s12s15;s13;s14s17;s4s5;s1s2s19;s6;s12;s13;s14;s15;s16;s17;s3;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000276246 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0719999999998 0 1 AuxInfo=1/0/N:18,17,16,14,13,12,15,10,8,9,11,7,6,20,19,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,20.1/rA:31ClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s5s7;s8;s9;s10;s11;s12s15;s13;s14s17;s4s5;s1s2s19;s6;s12;s13;s14;s15;s16;s17;s3;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8949.inp" -scrdir="/scratch/" chk=000276246-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276246 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000048 0.128009 0.028986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.914252e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.7821025444 238 548 238 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:18,17,16,14,13,12,15,10,8,9,11,7,6,20,19,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,20.1/rA:31ClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s5s7;s8;s9;s10;s11;s12s15;s13;s14s17;s4s5;s1s2s19;s6;s12;s13;s14;s15;s16;s17;s3;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078123 0.000000 4.635281 4.217461 0.000000 3.714789 3.789132 5.290102 0.000000 3.256740 3.204904 2.947922 2.361182 0.000000 5.054588 5.229798 1.486037 5.277143 2.991925 0.000000 5.228110 5.262131 2.519793 4.376138 2.415799 1.524519 0.000000 6.608146 6.598508 3.597552 5.407020 3.736747 2.421403 1.418797 0.000000 6.549474 6.634999 2.563236 6.635841 4.422262 1.527247 2.380054 2.366157 0.000000 7.306444 7.326027 3.611181 6.687800 4.742369 2.417758 2.348421 1.483554 1.427973 0.000000 4.548087 4.514829 3.159475 2.995927 1.423426 2.635089 1.410277 2.469718 3.764198 3.696337 0.000000 7.315262 7.248245 4.839917 5.401792 4.287981 3.755182 2.452950 1.410573 3.752727 2.641763 2.868396 0.000000 7.373908 7.474168 3.258003 7.910451 5.624315 2.645694 3.762031 3.702069 1.403001 2.466226 5.118691 5.039975 0.000000 8.694028 8.686627 4.865466 8.012227 6.137981 3.753705 3.732180 2.633610 2.460254 1.409684 5.031308 3.349394 2.864104 0.000000 5.516139 5.413937 4.524326 2.957089 2.520451 3.894332 2.435699 2.833955 4.761112 4.292996 1.424242 2.478229 6.161003 5.441149 0.000000 6.817826 6.715762 5.188041 4.325519 3.786523 4.301974 2.791190 2.424338 4.733473 3.866474 2.450916 1.416820 6.106365 4.738162 1.414342 0.000000 8.754438 8.809514 4.600627 9.057717 6.839865 3.895973 4.742819 4.282748 2.426122 2.820659 6.147866 5.434595 1.419434 2.464814 7.005066 6.685841 0.000000 9.330384 9.341419 5.253861 9.098166 7.051505 4.319102 4.727406 3.868384 2.808296 2.431292 6.108461 4.742035 2.461929 1.416855 6.700149 6.108947 1.416540 0.000000 2.818389 2.831309 4.169805 1.267418 1.375679 4.343418 3.727124 4.965415 5.792228 6.073517 2.508840 5.285473 6.978847 7.456820 3.072880 4.480043 8.210442 8.412197 0.000000 1.875553 1.879190 4.528508 2.406243 2.463074 5.064365 4.844990 6.196654 6.579898 7.122892 3.840038 6.695349 7.590164 8.530023 4.588684 5.985786 8.924527 9.331647 1.535415 0.000000 4.539885 5.347067 2.031071 5.317706 3.139810 1.106848 2.185015 3.124838 2.183881 3.124346 3.026278 4.376923 3.028869 4.383663 4.304316 4.821159 4.313295 4.850462 4.357703 4.935938 0.000000 8.392271 8.313974 5.742266 6.415668 5.382460 4.611175 3.454575 2.191133 4.301856 2.975734 3.963075 1.094812 5.440422 3.206817 3.465260 2.186028 5.558900 4.617325 6.364268 7.786427 5.237386 0.000000 7.111135 7.259602 3.155347 8.140556 5.800359 2.935345 4.308743 4.541313 2.177081 3.461480 5.555493 5.929022 1.095398 3.959494 6.743424 6.876488 2.191575 3.457241 7.098077 7.492199 3.106894 6.427633 0.000000 9.389673 9.351128 5.750850 8.325236 6.666121 4.603471 4.272076 2.955810 3.460730 2.186950 5.423152 3.192989 3.959575 1.095510 5.555087 4.604900 3.455695 2.184157 7.919689 9.112942 5.238627 2.699060 5.054962 0.000000 5.448563 5.307673 5.262369 2.272328 2.781647 4.802402 3.426567 3.925252 5.791993 5.382084 2.181815 3.465290 7.184039 6.527829 1.091312 2.185310 8.075034 7.791055 2.811444 4.326208 5.121282 4.363350 7.705218 6.606089 0.000000 7.620749 7.488694 6.264697 4.759910 4.675061 5.396437 3.886632 3.419363 5.769889 4.794449 3.435423 2.175356 7.121121 5.493226 2.162238 1.095569 7.603031 6.899554 5.160699 6.692070 5.892584 2.509879 7.930091 5.173063 2.495871 0.000000 9.496017 9.558319 5.357591 10.047228 7.785606 4.813017 5.781681 5.376611 3.421448 3.915994 7.178075 6.524298 2.182236 3.451851 8.080916 7.780979 1.095421 2.177882 9.148093 9.764261 5.140883 6.610808 2.524019 4.352674 9.144564 8.694736 0.000000 5.387514 4.427550 0.992133 5.633476 3.378092 2.033582 2.768958 3.626284 2.705764 3.588021 3.430021 4.801710 3.346371 4.735728 4.657131 5.205023 4.542296 5.116470 4.582057 5.003870 2.866436 5.635982 3.353806 5.579360 5.412303 6.245484 5.291976 0.000000 10.419596 10.412994 6.330560 10.113196 8.113395 5.413643 5.760790 4.792066 3.903928 3.425640 7.120099 5.491069 3.449560 2.177744 7.612920 6.895469 2.175996 1.095702 9.467538 10.415552 5.925975 5.178494 4.356693 2.509934 8.700986 7.591390 2.498210 6.148921 0.000000 3.055059 2.867003 2.110058 3.252824 1.034544 2.536317 2.520107 3.927934 4.029671 4.643715 2.076060 4.759319 5.071836 6.045465 3.386577 4.516157 6.377117 6.780821 2.075627 2.570906 2.663273 5.832530 5.090121 6.717833 3.777376 5.486383 7.245317 2.654208 7.866895 0.000000 2.431947 2.434700 5.614334 2.507357 3.378324 6.123092 5.791111 7.094011 7.634685 8.107847 4.662564 7.453260 8.673461 9.509745 5.178472 6.592731 9.997734 10.363720 2.169735 1.095294 5.981429 8.529152 8.586425 10.038067 4.701489 7.171574 10.850134 6.050965 11.441481 3.633305 0.000000 C15H11Cl2NO2 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 0 297.0719999999998 AuxInfo=1/0/N:18,17,16,14,13,12,15,10,8,9,11,7,6,20,19,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,20.1/rA:31ClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s5s7;s8;s9;s10;s11;s12s15;s13;s14s17;s4s5;s1s2s19;s6;s12;s13;s14;s15;s16;s17;s3;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5140418 0.1588954 0.1327968 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57067 LenC2= 9683 LenP2D= 30809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1702.06985897702 -1701.46680619737 0.603052779653 -1702.11110033100 -0.644294133629 -1702.33139592939 -0.220295598388 -1702.35201811435 -0.020622184957 -1702.36318005943 -0.011161945088 -1702.36447755601 -0.001297496577 -1702.36486720375 -0.000389647741 -1702.36499893808 -0.000131734334 -1702.36508515591 -0.000086217829 -1702.36509596835 -0.000010812440 -1702.36506024794 0.000035720418 -1702.36506235641 -0.000002108475 -1702.36506083940 0.000001517008 -1702.36506425883 -0.000003419426 -1702.36506454817 -0.000000289338 -1702.36506456458 -0.000000016407 -1702.36506456482 -0.000000000248 -1702.36506456489 -0.000000000069 -1702.36506456491 -0.000000000022 -1702.36506456 20 1.695991308887e+03 -7.392748371688e+03 2.302609895692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191788 IEndB= 191788 NGot= 402653184 MDV= 402534919 LenX= 402534919 LenY= 402477834 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.31D-14 1.04D-09 XBig12= 6.68D+02 1.35D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.31D-14 1.04D-09 XBig12= 1.73D+02 2.68D+00. 93 vectors produced by pass 2 Test12= 1.31D-14 1.04D-09 XBig12= 7.69D-01 8.80D-02. 93 vectors produced by pass 3 Test12= 1.31D-14 1.04D-09 XBig12= 6.70D-04 2.76D-03. 83 vectors produced by pass 4 Test12= 1.31D-14 1.04D-09 XBig12= 3.07D-07 4.20D-05. 22 vectors produced by pass 5 Test12= 1.31D-14 1.04D-09 XBig12= 2.63D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.04D-09 XBig12= 3.51D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 480 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.953 -18.029 220.388 1.540 2.955 110.212 508.041 -42.535 474.985 7.256 7.373 196.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3279.300S 2018-03-19T11:30:25.000+01:00 -100.71973 -100.71862 -18.79097 -18.76855 -14.05957 -10.03602 -10.03152 -9.98170 -9.97152 -9.93159 -9.93128 -9.92715 -9.92559 -9.92291 -9.92288 -9.92237 -9.92151 -9.92141 -9.91925 -9.91591 -9.19830 -9.19717 -7.02443 -7.02341 -7.01040 -7.00996 -7.00930 -7.00871 -0.98058 -0.95465 -0.88591 -0.82764 -0.81969 -0.78188 -0.75802 -0.74004 -0.71191 -0.69433 -0.66600 -0.64998 -0.63344 -0.60259 -0.56668 -0.55818 -0.54921 -0.52026 -0.50826 -0.47596 -0.46121 -0.45564 -0.44048 -0.43558 -0.42865 -0.42489 -0.42177 -0.40575 -0.39980 -0.38879 -0.38669 -0.38099 -0.37514 -0.35074 -0.34569 -0.33647 -0.33434 -0.32792 -0.31756 -0.30057 -0.29997 -0.29300 -0.28698 -0.28058 -0.27391 -0.26408 -0.25607 -0.24008 -0.23156 -0.21743 -0.21024 -0.09561 -0.08280 -0.07326 -0.06274 -0.04009 -0.01490 0.02202 0.03084 0.06785 0.07625 0.08300 0.09258 0.10599 0.11005 0.11580 0.11693 0.12368 0.12538 0.13287 0.14116 0.16074 0.16441 0.17143 0.17719 0.17986 0.19581 0.20157 0.21346 0.21887 0.23621 0.24542 0.24955 0.25122 0.25820 0.26266 0.27447 0.27716 0.27865 0.28916 0.29440 0.29754 0.31383 0.31732 0.31929 0.32550 0.33289 0.34542 0.35187 0.35335 0.35838 0.36196 0.36652 0.36740 0.37308 0.38064 0.38790 0.39495 0.40074 0.40232 0.41298 0.42360 0.43585 0.43817 0.44412 0.45836 0.46710 0.46877 0.48469 0.49907 0.50612 0.52428 0.54159 0.54643 0.55856 0.57239 0.57589 0.58541 0.59227 0.59754 0.61058 0.61345 0.62523 0.63227 0.64481 0.67093 0.68805 0.69317 0.69463 0.70172 0.71269 0.72104 0.74486 0.74789 0.76203 0.78929 0.80535 0.81153 0.84028 0.84761 0.86235 0.89583 0.90439 0.92112 0.93665 0.94211 0.95850 0.97093 0.97955 0.98974 0.99617 1.01283 1.04292 1.05107 1.07628 1.12269 1.13336 1.13789 1.16092 1.18215 1.19241 1.21989 1.22945 1.24869 1.28200 1.33672 1.40373 1.41301 1.45520 1.46044 1.64657 1.67226 5.85919 5.87340 5.88386 5.88983 5.89163 5.90521 8.62705 8.66048 22.26067 22.38321 22.44076 22.51915 22.53527 22.56397 22.58722 22.60639 22.63484 22.65295 22.69247 22.71810 22.72589 22.78112 22.80918 31.48692 41.47092 41.52114 217.50310 217.53185 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 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.025788 0.016541 -0.456425 -0.231124 -0.412347 -0.314984 -0.035602 0.242593 0.204404 0.160581 0.333022 -0.433569 -0.403346 -0.387028 -0.372424 -0.201674 -0.232216 -0.228150 0.349474 -0.744673 0.270742 0.244758 0.262301 0.244097 0.301108 0.230243 0.232161 0.353496 0.230944 0.388911 0.362398 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 19 20 Cl Cl O O N C C C C C C C C C C C C C C C 0.025788 0.016541 -0.102929 -0.231124 -0.023436 -0.044243 -0.035602 0.242593 0.204404 0.160581 0.333022 -0.188810 -0.141045 -0.142931 -0.071316 0.028568 -0.000056 0.002794 0.349474 -0.382275 0.00000 1.70601047e+00 -1.39870418e-01 3.64539190e-01 2.82953181e+02 -1.80293932e+01 2.20387986e+02 1.54003775e+00 2.95532268e+00 1.10211790e+02 -10.5717 -2.1925 -0.0009 0.0012 0.0016 3.6366 7.1796 34.0226 55.1973 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.5735 34.0133 55.1969 60.0514 107.5886 115.7011 131.1365 140.6250 174.3264 209.1810 213.2159 244.3360 258.2476 281.3557 313.8041 382.5952 392.0788 417.2230 425.5924 437.4811 473.1583 513.7562 528.5152 552.9104 592.2129 607.0614 615.0378 632.7636 663.8675 699.9827 731.3769 741.1256 749.3310 763.0828 772.1044 802.3143 816.1355 834.6361 851.0333 879.5007 889.3673 918.6650 956.0077 958.1605 962.0249 990.6674 992.6989 1020.4041 1061.0479 1073.3005 1114.7753 1168.4562 1178.9022 1181.2382 1190.5334 1193.0324 1194.3853 1198.7482 1211.4156 1230.9651 1278.7223 1292.7016 1314.4254 1346.8762 1379.7723 1404.2120 1428.4151 1451.5473 1460.7343 1485.4597 1541.7449 1595.5330 1604.8723 1616.6633 1620.8796 1626.1318 3010.8443 3128.6880 3136.3634 3138.1000 3149.2175 3157.8281 3164.1250 3166.1202 3197.6082 3347.7726 3547.7840 13.2622 7.6886 10.7384 10.4277 5.4133 5.0017 6.4210 6.8081 7.7684 6.0185 6.9471 14.2225 4.7776 6.2880 4.6235 6.3987 5.9336 1.4977 2.8714 3.6699 7.0743 5.0584 3.5775 5.7430 9.1011 5.3460 4.3938 5.7090 4.5237 5.8715 5.0692 1.8893 8.9463 5.2769 1.5609 1.8232 1.7289 2.1314 4.5071 2.9682 1.6614 1.4344 1.5086 5.3505 6.3997 1.3375 1.3257 2.1477 2.1554 2.9772 1.7856 1.2153 1.5125 1.2860 1.3930 1.4906 1.3522 1.5788 1.7965 2.0538 1.8876 1.8213 2.5161 1.1754 7.4233 3.3882 3.0477 3.0168 2.8786 3.5154 2.1209 6.7300 6.7608 9.5071 7.2235 4.3788 1.0829 1.0856 1.0877 1.0894 1.0951 1.0961 1.0899 1.1003 1.0948 1.0798 1.0661 0.0001 0.0052 0.0193 0.0222 0.0369 0.0394 0.0651 0.0793 0.1391 0.1552 0.1861 0.5003 0.1877 0.2933 0.2682 0.5519 0.5374 0.1536 0.3064 0.4138 0.9331 0.7866 0.5888 1.0344 1.8806 1.1608 0.9792 1.3468 1.1746 1.6950 1.5976 0.6114 2.9596 1.8104 0.5483 0.6915 0.6785 0.8748 1.9233 1.3527 0.7743 0.7132 0.8123 2.8942 3.4897 0.7734 0.7697 1.3175 1.4297 2.0207 1.3074 0.9776 1.2385 1.0572 1.1633 1.2500 1.1365 1.3367 1.5533 1.8336 1.8185 1.7932 2.5612 1.2563 8.3265 3.9362 3.6638 3.7450 3.6188 4.5703 2.9703 10.0942 10.2596 14.6399 11.1815 6.8221 5.7838 6.2609 6.3041 6.3208 6.3987 6.4400 6.4287 6.4988 6.5951 7.1305 7.9061 0.2818 0.0989 1.3289 0.6229 5.3810 1.4618 2.1777 4.1917 1.5250 3.0591 1.6649 3.5158 1.5742 0.9395 1.5200 3.0788 15.1149 90.3057 14.0257 11.8993 33.0763 2.9206 3.1167 15.2648 95.2898 9.3515 2.5867 6.6794 15.5330 41.0337 17.8521 5.7701 39.3145 25.3723 96.0537 53.1618 6.7997 58.5929 27.5318 12.4610 5.9261 3.0981 6.4470 54.4671 5.8848 2.5008 0.5873 4.2241 4.6271 1.0739 0.7841 2.5722 28.3005 5.5967 7.5301 15.4205 6.7024 6.1691 4.4254 16.2261 3.8389 11.8978 42.2007 24.9309 5.5439 6.2436 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