Gaussian 09 GINC-KIMIK2033 CBGUSER 000295241 EM64L-G09RevD.01 16-Apr-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 269.06189999999987 0 1 AuxInfo=1/0/N:11,14,15,16,17,12,7,8,6,9,18,13,5,10,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s8;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32402.inp" -scrdir="/scratch/" chk=000295241.chk nprocshared=4 mem=7GB #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 000295241 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 11 11 11 12 12 14 14 15 15 16 16 17 17 13 18 10 5 10 19 6 7 8 11 12 20 13 21 10 14 15 22 23 24 13 25 16 26 17 27 18 28 18 29 1.726 1.7233 1.2135 1.4328 1.4094 1.0229 1.4234 1.406 1.399 1.4948 1.3954 1.0981 1.3964 1.0907 1.5018 1.4017 1.4013 1.1006 1.0997 1.0992 1.3938 1.0905 1.3972 1.0926 1.397 1.0914 1.3976 1.0907 1.3979 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 4 4 6 5 5 8 5 5 12 6 6 13 10 10 14 3 3 4 6 6 6 22 22 23 7 7 13 1 1 8 9 9 16 9 9 17 14 14 18 15 15 18 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 6 7 7 8 11 11 12 20 20 13 21 21 14 15 15 4 9 9 22 23 24 23 24 24 13 25 25 8 12 12 16 26 26 17 27 27 18 28 28 18 29 29 16 17 17 126.1652 115.907 117.8993 118.6677 121.1872 120.1439 118.8784 121.9681 119.1535 120.4341 120.3061 119.2595 119.799 120.2572 119.9438 118.7368 120.459 120.7575 123.6179 123.7445 112.6358 112.1073 111.7363 111.8039 106.0963 106.147 108.6162 118.8699 120.2909 120.8392 118.8963 119.2294 121.8742 119.8244 120.0704 120.1032 119.8428 120.3053 119.8477 118.6948 120.6436 120.6602 118.6875 120.6947 120.6169 118.9323 118.8816 122.1861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 19 5 5 19 19 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 8 8 8 5 5 20 20 6 6 21 21 14 14 15 15 10 10 15 15 10 10 14 14 7 7 25 25 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 6 7 3 9 3 9 8 11 8 11 12 20 12 20 13 21 13 21 22 23 24 22 23 24 13 25 13 25 1 12 1 12 3 4 3 4 16 26 16 26 17 27 17 27 1 8 1 8 18 28 18 28 18 29 18 29 2 17 2 17 2 16 2 16 174.6658 -5.7285 -3.3441 176.2616 -0.4754 179.9975 177.499 -2.0281 179.3641 -0.7168 -0.2459 179.6733 -179.4411 0.7649 0.1588 -179.6351 0.1518 -179.9278 -179.7697 0.1507 -178.6549 -59.7008 62.28 1.2641 120.2181 -117.801 0.0238 -179.9656 179.82 -0.1694 179.9914 0.0308 0.0708 -179.8898 -63.3803 116.1461 114.1541 -66.3195 178.5211 -0.9637 0.9944 -178.4904 -178.2526 0.9948 -0.7685 178.4789 179.919 -0.1205 -0.0916 179.8688 -0.5215 179.9159 178.9631 -0.5996 0.0786 179.729 -179.1723 0.4781 179.9101 -0.1692 -0.5273 179.3933 -179.6875 0.3918 0.6617 -179.2589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 9591 NPrTT= 47995 LenC2= 8015 LenP2D= 25745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.76D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00449 0.00834 0.01227 0.01388 0.01495 0.01508 0.01680 0.01833 0.01926 0.02056 0.02086 0.02096 0.02103 0.02111 0.02119 0.02120 0.02121 0.02124 0.02126 0.02148 0.02151 0.02161 0.02389 0.04575 0.07020 0.07265 0.13950 0.15510 0.15846 0.15999 0.16000 0.16000 0.16003 0.16005 0.16023 0.16036 0.16076 0.18522 0.21990 0.22376 0.22902 0.23023 0.23488 0.23905 0.24607 0.24980 0.25000 0.25006 0.25262 0.26869 0.28153 0.32374 0.32929 0.33059 0.33620 0.33724 0.33742 0.33875 0.34524 0.34671 0.34713 0.34730 0.34750 0.34762 0.36956 0.40232 0.41325 0.41835 0.41937 0.43272 0.43938 0.44127 0.44939 0.45608 0.45926 0.46061 0.46100 0.46451 0.49192 0.53039 0.88869 RFO step: Lambda=-1.03763846D-07. 1 2 0.00063698 0.00000023 0.00000097 0.00000096 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 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 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 3.45006 3.43862 2.39939 2.69029 2.64001 1.92945 2.70710 2.68388 2.66997 2.87242 2.66523 2.06166 2.65989 2.06769 2.85035 2.68116 2.68402 2.08215 2.09531 2.09580 2.65554 2.06652 2.66243 2.06813 2.66741 2.07264 2.66412 2.06656 2.66209 2.06646 2.24564 2.01271 2.02359 2.04790 2.13519 2.10009 2.07096 2.11930 2.09292 2.09812 2.08028 2.10477 2.09753 2.09063 2.09502 2.04396 2.16215 2.07649 2.15960 2.11590 2.00757 1.93233 1.95826 1.95572 1.86422 1.86477 1.88363 2.07810 2.09797 2.10711 2.07499 2.08662 2.12157 2.11104 2.06451 2.10760 2.10777 2.11540 2.05893 2.07153 2.10930 2.10235 2.07247 2.10921 2.10142 2.08060 2.07578 2.12675 3.12436 -0.02155 0.03901 -3.10691 -0.06885 3.08890 3.01621 -0.10923 3.13563 -0.00303 -0.00173 -3.14040 -3.13375 0.01349 0.00339 -3.13255 -0.00042 -3.14127 3.13829 -0.00256 -3.13183 -1.05090 1.07140 0.01272 2.09366 -2.06723 -0.00284 3.14085 3.13302 -0.00647 3.14137 0.00096 -0.00097 -3.14138 -0.37650 2.74938 2.72785 -0.42945 3.13233 -0.00029 0.02607 -3.10655 -3.12547 -0.03497 -0.02177 3.06873 -3.13972 0.00068 -0.00024 3.14016 -0.01000 3.13348 3.12240 -0.01730 0.00160 3.12906 -3.09051 0.03695 -3.14111 -0.01099 -0.00141 3.12872 -3.13789 0.01514 0.01776 -3.11239 0.00000 -0.00001 0.00018 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00006 0.00008 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00006 -0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00004 -0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00015 0.00011 -0.00003 -0.00006 -0.00005 0.00001 0.00012 0.00019 -0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00010 -0.00004 -0.00013 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00006 -0.00002 -0.00001 -0.00005 0.00002 0.00001 0.00010 0.00010 -0.00004 -0.00005 -0.00001 -0.00003 0.00038 0.00032 0.00030 0.00023 -0.00005 0.00000 0.00003 0.00008 0.00007 0.00006 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00004 -0.00002 -0.00005 -0.00007 -0.00010 -0.00002 -0.00006 -0.00001 -0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00006 0.00003 0.00009 0.00007 -0.00006 -0.00008 0.00018 -0.00005 -0.00004 -0.00002 -0.00001 0.00005 -0.00007 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00017 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00006 0.00000 0.00017 0.00005 -0.00021 0.00000 0.00004 -0.00004 0.00003 -0.00009 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00012 0.00001 -0.00012 -0.00014 -0.00019 0.00033 0.00001 -0.00011 -0.00005 0.00010 0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00007 0.00002 -0.00008 0.00006 0.00022 -0.00027 0.00004 -0.00001 -0.00003 0.00003 -0.00008 0.00005 0.00000 0.00008 -0.00007 -0.00001 0.00046 -0.00014 0.00033 0.00019 0.00029 0.00032 0.00043 0.00044 0.00037 -0.00002 -0.00009 -0.00041 -0.00029 0.00008 0.00019 -0.00006 0.00006 0.00001 0.00012 -0.00007 -0.00001 -0.00011 -0.00013 -0.00007 -0.00018 -0.00005 0.00006 -0.00016 -0.00005 -0.00001 0.00009 -0.00013 -0.00003 -0.00077 -0.00088 -0.00056 -0.00067 0.00023 -0.00004 0.00002 -0.00024 -0.00024 0.00003 -0.00002 0.00025 0.00006 -0.00003 -0.00005 -0.00014 -0.00001 -0.00007 0.00026 0.00019 0.00002 -0.00002 -0.00026 -0.00030 0.00003 0.00000 0.00009 0.00006 -0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00007 0.00024 -0.00010 -0.00007 -0.00002 0.00000 0.00005 -0.00009 0.00005 -0.00003 0.00000 0.00002 0.00002 0.00016 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 -0.00008 -0.00001 0.00004 0.00000 0.00003 0.00001 -0.00007 0.00001 0.00020 0.00009 -0.00028 0.00001 0.00003 -0.00005 0.00003 -0.00010 0.00008 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00014 0.00001 -0.00014 -0.00009 -0.00024 0.00033 -0.00003 -0.00011 -0.00007 0.00013 0.00011 -0.00001 0.00005 -0.00005 -0.00001 0.00001 0.00005 -0.00007 0.00007 0.00003 -0.00010 0.00006 0.00027 -0.00032 0.00008 -0.00004 -0.00004 0.00006 -0.00010 0.00004 0.00003 0.00010 -0.00013 0.00013 0.00057 -0.00017 0.00027 0.00013 0.00031 0.00045 0.00062 0.00043 0.00038 0.00000 -0.00005 -0.00042 -0.00039 0.00003 0.00006 -0.00003 0.00006 0.00002 0.00011 -0.00010 -0.00003 -0.00018 -0.00015 -0.00008 -0.00022 -0.00003 0.00007 -0.00006 0.00005 -0.00005 0.00003 -0.00014 -0.00006 -0.00040 -0.00056 -0.00027 -0.00043 0.00017 -0.00004 0.00005 -0.00016 -0.00017 0.00009 -0.00003 0.00023 0.00008 0.00000 -0.00002 -0.00011 -0.00003 -0.00012 0.00019 0.00010 -0.00001 -0.00008 -0.00027 -0.00034 -0.00001 -0.00001 0.00008 0.00008 0.00003 0.00003 0.00010 0.00010 3.45002 3.43855 2.39963 2.69019 2.63994 1.92944 2.70710 2.68393 2.66989 2.87247 2.66520 2.06166 2.65990 2.06771 2.85051 2.68116 2.68404 2.08211 2.09528 2.09578 2.65551 2.06654 2.66235 2.06811 2.66745 2.07264 2.66415 2.06657 2.66202 2.06647 2.24585 2.01280 2.02331 2.04791 2.13522 2.10004 2.07099 2.11920 2.09299 2.09811 2.08029 2.10477 2.09758 2.09060 2.09500 2.04410 2.16216 2.07634 2.15951 2.11566 2.00790 1.93230 1.95815 1.95565 1.86435 1.86488 1.88361 2.07815 2.09793 2.10711 2.07501 2.08668 2.12150 2.11111 2.06454 2.10750 2.10783 2.11568 2.05861 2.07161 2.10927 2.10231 2.07252 2.10911 2.10146 2.08063 2.07588 2.12662 3.12449 -0.02098 0.03884 -3.10664 -0.06871 3.08920 3.01666 -0.10861 3.13606 -0.00266 -0.00173 -3.14045 -3.13417 0.01310 0.00343 -3.13249 -0.00045 -3.14121 3.13830 -0.00245 -3.13193 -1.05093 1.07122 0.01257 2.09358 -2.06746 -0.00287 3.14093 3.13296 -0.00642 3.14132 0.00099 -0.00111 -3.14143 -0.37690 2.74882 2.72758 -0.42988 3.13250 -0.00033 0.02612 -3.10671 -3.12564 -0.03488 -0.02180 3.06896 -3.13964 0.00068 -0.00027 3.14005 -0.01003 3.13337 3.12259 -0.01720 0.00159 3.12899 -3.09079 0.03661 -3.14113 -0.01100 -0.00133 3.12880 -3.13787 0.01516 0.01786 -3.11230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000021 0.003007 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.060142e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 11 11 11 12 12 14 14 15 15 16 16 17 17 13 18 10 5 10 19 6 7 8 11 12 20 13 21 10 14 15 22 23 24 13 25 16 26 17 27 18 28 18 29 1.8257 1.8196 1.2697 1.4236 1.397 1.021 1.4325 1.4202 1.4129 1.52 1.4104 1.091 1.4076 1.0942 1.5083 1.4188 1.4203 1.1018 1.1088 1.1091 1.4052 1.0936 1.4089 1.0944 1.4115 1.0968 1.4098 1.0936 1.4087 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 4 4 6 5 5 8 5 5 12 6 6 13 10 10 14 3 3 4 6 6 6 22 22 23 7 7 13 1 1 8 9 9 16 9 9 17 14 14 18 15 15 18 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 6 7 7 8 11 11 12 20 20 13 21 21 14 15 15 4 9 9 22 23 24 23 24 24 13 25 25 8 12 12 16 26 26 17 27 27 18 28 28 18 29 29 16 17 17 128.666 115.3199 115.943 117.3358 122.3373 120.3264 118.6573 121.4271 119.9154 120.2133 119.1914 120.5946 120.1798 119.7842 120.036 117.1105 123.8821 118.9739 123.736 121.232 115.0255 110.7145 112.2 112.0543 106.8117 106.8434 107.9238 119.0661 120.2051 120.7287 118.8884 119.5547 121.5568 120.9536 118.2878 120.7565 120.7661 121.2037 117.968 118.6901 120.8542 120.4557 118.7436 120.8491 120.4023 119.2098 118.9334 121.8536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 10 19 19 5 5 19 19 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 8 8 8 5 5 20 20 6 6 21 21 14 14 15 15 10 10 15 15 10 10 14 14 7 7 25 25 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 6 7 3 9 3 9 8 11 8 11 12 20 12 20 13 21 13 21 22 23 24 22 23 24 13 25 13 25 1 12 1 12 3 4 3 4 16 26 16 26 17 27 17 27 1 8 1 8 18 28 18 28 18 29 18 29 2 17 2 17 2 16 2 179.0126 -1.235 2.2349 -178.0126 -3.9446 176.9808 172.8162 -6.2584 179.6585 -0.1738 -0.0992 -179.9315 -179.5508 0.7729 0.1944 -179.4818 -0.0243 -179.9816 179.8106 -0.1467 -179.4408 -60.212 61.3865 0.729 119.9577 -118.4437 -0.1627 179.9576 179.509 -0.3708 179.9874 0.0552 -0.0555 -179.9876 -21.5719 157.5281 156.2944 -24.6056 179.4692 -0.0167 1.494 -177.992 -179.0763 -2.0039 -1.2473 175.8252 -179.8929 0.0388 -0.0138 179.9179 -0.573 179.5355 178.9002 -0.9913 0.0915 179.282 -177.0734 2.1172 -179.9726 -0.6297 -0.0806 179.2622 -179.7881 0.8673 1.0176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.06189999999987 AuxInfo=1/0/N:11,14,15,16,17,12,7,8,6,9,18,13,5,10,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s8;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.622890 0.000000 6.774791 6.720503 0.000000 5.939139 6.685633 2.313630 0.000000 4.506562 8.118165 2.930450 1.432785 0.000000 3.998214 8.869592 4.335127 2.456750 1.423384 0.000000 3.989121 8.946201 2.793585 2.473077 1.406011 2.452118 0.000000 2.694095 10.259582 5.278826 3.731619 2.430362 1.399004 2.805118 0.000000 8.276045 4.488642 2.398415 2.423019 3.806735 4.853860 4.473147 6.153988 0.000000 6.879290 5.989926 1.213482 1.409433 2.534315 3.790939 2.995584 4.960065 1.501753 0.000000 5.184077 8.420092 5.145185 2.902232 2.552173 1.494834 3.834289 2.495852 4.962457 4.299747 0.000000 2.696470 10.325446 4.120253 3.748226 2.431409 2.827783 1.395425 2.438838 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3.514780 2.881453 4.507201 4.032820 4.693171 0.000000 4.852980 8.634763 2.063602 2.716363 2.177386 3.450087 1.098133 3.903231 4.166206 2.678894 4.726306 2.156627 3.395988 4.990388 5.015405 6.351378 6.370582 6.915649 3.724276 0.000000 2.831982 10.940499 6.323953 4.617520 3.426111 2.164407 3.895670 1.090722 7.017854 5.920037 2.701356 3.420057 2.158712 7.932742 7.427498 9.081818 8.644104 9.377136 4.685878 4.993735 0.000000 5.108729 9.344760 6.199177 3.990393 3.471215 2.164285 4.616285 2.598545 6.050915 5.392050 1.100586 4.831874 3.992843 6.906481 6.249880 7.817037 7.243870 7.946423 3.543096 5.596940 2.333765 0.000000 5.872510 7.892440 5.094910 2.896131 2.882653 2.159037 4.204330 3.235364 4.656484 4.173803 1.099702 4.843361 4.436039 5.322202 5.042768 6.211182 5.975561 6.479318 2.308715 4.981875 3.471794 1.758341 0.000000 5.856781 7.914172 5.200470 2.921161 2.900241 2.159501 4.219253 3.221465 4.712640 4.247463 1.099219 4.847523 4.428065 5.739168 4.668479 6.569260 5.656476 6.510817 2.289074 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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 H 1S|2S|20 H 1S|2S|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 0.74381 1.22406 0.97426 1.01003 1.08583 0.92461 1.78330 1.80334 1.80249 0.22828 0.22702 0.22758 0.68286 0.93383 0.91757 0.52955 0.95548 0.96652 0.74381 1.22405 0.97434 1.00997 1.08767 0.92516 1.78466 1.80131 1.80303 0.22818 0.22734 0.22713 0.70009 0.90625 0.92903 0.55251 0.92284 0.95302 1.13243 0.85924 0.97130 0.84162 1.31133 1.08274 1.02306 0.40255 0.21647 0.35726 1.15917 0.83108 0.82304 0.76374 0.96658 1.00076 1.14254 0.13713 0.18768 0.47188 1.17435 0.81398 0.75973 0.34695 0.80376 0.94059 0.84261 -0.07578 -0.07773 0.15938 1.17432 0.81396 0.75358 0.36140 0.92175 0.88388 0.80277 -0.11647 -0.11329 0.17313 1.17432 0.81404 0.75237 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0.23816 0.51018 0.25331 0.51091 0.25739 0.51349 0.23006 0.51383 0.22446 0.51594 0.22271 0.51277 0.22536 0.51309 0.22575 1.4531 -3.4000 -1.0437 3.8420 -136.2073 -114.9506 -115.6025 2.8692 -0.4484 -2.9993 -13.9539 7.3029 6.6510 2.8692 -0.4484 -2.9993 39.3099 7.5570 -7.9964 -19.0253 14.9742 -11.5752 18.1181 6.7309 -8.6894 -29.4276 -11952.0034 -944.4088 -362.6134 245.1306 -22.7388 149.5405 -57.4719 0.8074 -72.2202 -1906.4680 -1876.8209 -204.4587 -41.4623 2.6713 49.3200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06189999999987 AuxInfo=1/0/N:11,14,15,16,17,12,7,8,6,9,18,13,5,10,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s8;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.950999 0.000000 7.001793 6.842024 0.000000 6.056159 6.900105 2.352464 0.000000 4.633433 8.323003 2.993094 1.423641 0.000000 4.117129 9.058472 4.402067 2.439659 1.432536 0.000000 4.111372 9.172206 2.893251 2.491368 1.420247 2.474643 0.000000 2.792361 10.463596 5.373622 3.729782 2.447392 1.412890 2.827269 0.000000 8.441321 4.635184 2.423478 2.451444 3.832866 4.854662 4.544413 6.178731 0.000000 7.043245 6.141459 1.269701 1.397035 2.542376 3.783259 3.058221 4.980916 1.508339 0.000000 5.323642 8.561820 5.187801 2.879022 2.575531 1.520021 3.875805 2.539458 4.912974 4.255425 0.000000 2.799791 10.562757 4.244426 3.771601 2.454030 2.853361 1.410380 2.454838 5.944211 4.466040 4.373294 0.000000 1.825694 11.127266 5.298302 4.230742 2.807776 2.444784 2.426854 1.407551 6.620533 5.240590 3.835167 1.405249 0.000000 9.513169 4.101422 2.852690 3.700256 5.000206 6.126218 5.483886 7.403885 1.418808 2.497713 6.255349 6.889619 7.716206 0.000000 8.910575 4.100930 3.696766 2.938912 4.327638 5.019798 5.321628 6.412445 1.420323 2.584771 4.676344 6.652905 7.097752 2.445949 0.000000 10.834119 2.793278 4.250979 4.885382 6.255182 7.270914 6.847299 8.605581 2.460552 3.810560 7.186812 8.256142 9.022093 1.408899 2.831874 0.000000 10.307792 2.788521 4.862839 4.335310 5.730249 6.362484 6.719116 7.765533 2.461872 3.869881 5.856731 8.060412 8.497890 2.829922 1.411531 2.463377 0.000000 11.169140 1.819641 5.060586 5.115187 6.536993 7.347962 7.354500 8.740238 2.815553 4.322047 6.993524 8.747782 9.343841 2.424789 2.426800 1.409793 1.408717 0.000000 6.531493 6.518671 3.221527 1.021023 2.076666 2.542639 3.371921 3.949473 2.524950 2.059668 2.390813 4.530230 4.737366 3.870635 2.528889 4.847969 3.856796 4.817299 0.000000 4.978107 8.851208 2.161438 2.725427 2.172277 3.456962 1.090985 3.918147 4.246012 2.752036 4.745688 2.178462 3.422161 4.964332 5.243714 6.362258 6.585672 7.038242 3.728946 0.000000 2.911023 11.129635 6.415676 4.611226 3.443413 2.174703 3.921359 1.094176 7.027444 5.930448 2.739286 3.440833 2.172603 8.296453 7.108572 9.436724 8.406638 9.462329 4.650987 5.012272 0.000000 5.218028 9.484856 6.244951 3.965192 3.483365 2.170086 4.644670 2.621617 6.002182 5.349791 1.101824 4.865399 4.026954 7.343321 5.688159 8.240816 6.799296 7.981377 3.484537 5.607400 2.355908 0.000000 6.021499 8.046806 5.150485 2.883999 2.918116 2.193969 4.257246 3.286017 4.622299 4.143574 1.108793 4.906095 4.500082 5.869508 4.387746 6.723009 5.471018 6.529224 2.222911 5.010859 3.514890 1.774861 0.000000 6.007746 8.009458 5.201073 2.895370 2.923690 2.192358 4.259500 3.275792 4.613809 4.164553 1.109052 4.901192 4.490195 6.015274 4.136209 6.841269 5.255014 6.498094 2.264662 5.018920 3.500756 1.775435 1.793407 0.000000 2.936966 11.283157 4.675761 4.663054 3.446192 3.946901 2.176446 3.445386 6.650034 5.144908 5.466801 1.093555 2.177391 7.461317 7.479645 8.856467 8.873990 9.463965 5.500681 2.515826 4.341838 5.936464 5.980854 5.975762 0.000000 9.396183 4.974682 2.509057 3.982360 5.104096 6.359800 5.318211 7.529429 2.163894 2.652017 6.715309 6.684041 7.654808 1.094405 3.429171 2.181685 3.923956 3.426031 4.380592 4.632498 8.491074 7.808613 6.353884 6.601376 7.120048 0.000000 8.338572 4.944049 4.053576 2.694805 3.927637 4.374614 5.074124 5.752562 2.198731 2.847063 3.868990 6.300422 6.565854 3.450147 1.096795 3.927328 2.155802 3.410450 2.071113 5.200341 6.354968 4.824049 3.729440 3.179194 7.206964 4.346784 0.000000 11.683515 2.924245 4.913398 5.839835 7.168346 8.242021 7.645906 9.548811 3.454509 4.679545 8.216181 9.045628 9.889680 2.182029 3.925400 1.093575 3.450653 2.178606 5.869324 7.063724 10.408262 9.273626 7.718387 7.911989 9.569245 2.529465 5.020616 0.000000 10.811885 2.915757 5.828531 5.016866 6.348317 6.790491 7.442860 8.182253 3.456259 4.764810 6.077851 8.729016 9.034576 3.923233 2.184309 3.450293 1.093524 2.177026 4.387571 7.415759 8.714806 6.913972 5.719051 5.363202 9.597730 5.017176 2.487068 4.347681 0.000000 1.2974746 0.1052798 0.0979633 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 47995 LenC2= 7974 LenP2D= 25556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.27D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1588.79295044920 -1588.76631336887 0.026637080331 -1588.99433022971 -0.228016860849 -1588.98835496607 0.005975263643 -1589.12772077122 -0.139365805151 -1589.13728908079 -0.009568309569 -1589.13961649303 -0.002327412238 -1589.13981205792 -0.000195564891 -1589.13982614908 -0.000014091162 -1589.13988225685 -0.000056107769 -1589.13988029631 0.000001960538 -1589.13988292963 -0.000002633315 -1589.13988287041 0.000000059218 -1589.13988296153 -0.000000091120 -1589.13988296749 -0.000000005964 -1589.13988296766 -0.000000000168 -1589.13988296772 -0.000000000054 -1589.13988296770 0.000000000013 -1589.13988297 18 1.584198408751e+03 -6.467151681622e+03 1.932005297593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.71712016e-01 -1.33765336e+00 -4.10615456e-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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.046958695 0.002491177 0.000512790 0.044443322 -0.012786717 -0.003044508 -0.013965762 0.071124919 0.015377760 -0.007276049 -0.000464538 0.001091139 0.011991851 -0.003452938 -0.000299189 0.000888198 0.000649516 0.000151857 0.005892190 0.015773038 0.006344468 -0.000506133 -0.001497291 -0.000544348 -0.011271805 0.003522706 -0.000660260 0.010562536 -0.070039869 -0.016343789 0.003094755 -0.009036078 -0.004021008 -0.000797932 0.004128130 0.001349992 0.021372145 -0.000736527 -0.000102293 -0.000616834 0.007089343 -0.004932540 -0.004938886 -0.005174854 0.004174095 0.001379669 0.005212929 -0.006164957 0.001336207 -0.004827425 0.005774888 -0.021765867 0.005342180 0.002191177 0.002648736 0.002407370 0.000115787 -0.002411414 -0.005666977 -0.002306889 -0.000945652 -0.001969801 -0.000770808 -0.002172600 0.000559817 0.000379796 0.005012915 0.000029448 -0.003446063 0.005108233 -0.002938276 0.003232207 -0.001305883 0.001569252 0.000615554 -0.000793859 0.000984790 -0.000572960 -0.001580892 -0.001119015 0.002031119 0.001860424 0.000191003 -0.001351839 0.001717084 -0.001365311 0.001218823 0.071124919 0.014120636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1589.15981317804 -1589.15983970266 -0.000026524615 -1589.15983955386 0.000000148799 -1589.15983983188 -0.000000278019 -1589.15983985024 -0.000000018364 -1589.15983986216 -0.000000011918 -1589.15983986241 -0.000000000252 -1589.15983986244 -0.000000000035 -1589.15983986242 0.000000000021 -1589.15983986 9 1.583229822857e+03 -6.426007461157e+03 1.911900273009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718417 -100.702587 -18.753214 -14.059907 -10.024282 -9.988634 -9.968371 -9.967663 -9.946699 -9.946298 -9.942788 -9.940139 -9.939342 -9.935380 -9.925113 -9.922334 -9.922085 -9.915184 -9.197420 -9.181598 -7.023201 -7.009529 -7.009000 -7.007327 -6.993632 -6.993329 -0.967199 -0.881759 -0.829625 -0.810969 -0.783302 -0.765348 -0.719792 -0.711811 -0.706382 -0.674623 -0.648306 -0.603613 -0.585849 -0.572125 -0.549765 -0.532342 -0.514893 -0.489332 -0.451462 -0.444365 -0.433310 -0.427548 -0.420837 -0.411860 -0.407439 -0.399817 -0.390423 -0.388077 -0.373840 -0.372151 -0.367015 -0.351593 -0.347210 -0.337682 -0.335705 -0.326454 -0.313555 -0.297985 -0.283284 -0.269013 -0.264220 -0.259662 -0.241821 -0.238729 -0.221190 -0.203685 -0.096782 -0.070767 -0.051910 -0.045564 -0.028862 -0.015240 -0.003774 0.029984 0.074275 0.083844 0.090586 0.092798 0.101618 0.120813 0.127871 0.131531 0.132439 0.138887 0.141894 0.152125 0.159800 0.161730 0.173736 0.180568 0.187850 0.214356 0.224697 0.231228 0.236965 0.243316 0.248427 0.264264 0.270965 0.281136 0.282650 0.286307 0.291104 0.300818 0.310696 0.316937 0.329282 0.334196 0.337858 0.340051 0.341448 0.354624 0.357397 0.364578 0.365957 0.370479 0.379082 0.380850 0.384886 0.391205 0.391492 0.396352 0.402692 0.410013 0.419159 0.423244 0.443591 0.461327 0.479529 0.481745 0.489211 0.499217 0.500476 0.509838 0.521959 0.550465 0.560299 0.587891 0.593271 0.605264 0.610859 0.619221 0.624000 0.643914 0.667766 0.673364 0.688424 0.692923 0.723353 0.728172 0.737737 0.757642 0.760563 0.786089 0.800586 0.819647 0.849000 0.881319 0.883789 0.911575 0.929808 0.933310 0.946556 0.955243 0.968045 0.999505 1.015820 1.022280 1.046564 1.059033 1.065751 1.072692 1.082530 1.121676 1.161131 1.171503 1.192152 1.213024 1.259310 1.303818 1.339207 1.343731 1.389887 1.429223 1.455324 1.711323 5.859820 5.875852 5.891371 5.894379 5.908350 5.910412 8.791469 8.814261 22.242346 22.297705 22.461506 22.514893 22.541393 22.553553 22.571776 22.610827 22.636444 22.644478 22.669120 22.694107 22.749419 22.771501 31.494322 41.549318 217.693028 217.716782 137.016879 137.016896 29.117220 22.044358 15.956846 15.956610 15.956156 15.956389 15.953560 15.954848 15.954721 15.955376 15.954612 15.954414 15.954018 15.955801 15.954619 15.954135 21.398099 21.398106 20.479045 20.497476 20.497729 20.479133 20.497537 20.497527 2.434270 2.096250 1.856064 1.901613 2.264100 2.267267 1.594833 1.640266 2.021095 2.030693 1.547806 1.860284 1.496494 1.532730 1.625265 1.631083 1.299835 1.339690 1.650702 1.459141 1.504209 1.672589 1.457437 1.111399 1.155210 1.362627 1.250112 1.344969 2.116946 1.281978 1.180568 1.824422 1.230113 1.504573 1.798817 1.440562 1.627081 1.855787 2.384576 2.384266 1.916388 1.252645 1.778353 1.204287 2.378159 1.735244 1.763339 1.390033 1.416632 1.651477 2.649686 2.653803 1.988149 1.376082 1.773479 1.323897 1.695126 1.322801 1.333318 1.417328 1.276090 1.213035 1.649060 1.380812 1.384409 1.342906 1.330230 1.391996 1.334295 1.458864 0.986316 1.780513 1.407354 1.490498 1.294970 1.279805 1.771182 1.409141 1.776505 1.421608 1.487074 1.384400 1.312791 1.609127 1.371628 1.657335 1.567241 1.547948 1.958686 1.840151 2.015761 1.514207 1.503187 2.056561 1.750473 2.249373 1.961400 1.673175 1.532195 1.660387 1.865858 2.092311 1.937268 2.134151 2.032631 1.936382 2.249082 1.687392 1.805248 1.981053 2.329200 2.594430 2.546124 2.325794 1.862311 2.521112 2.207607 2.276223 3.397143 2.284623 3.113970 2.666278 2.319998 3.149576 2.338084 3.187116 2.912067 2.730430 2.682870 2.458900 2.510803 2.833712 2.474509 2.941170 2.710364 2.616288 3.012502 2.797594 2.772407 2.877429 2.713628 2.916436 2.761442 3.034641 3.031227 2.927385 3.055239 2.973592 2.854379 2.698156 3.101195 3.186495 2.858995 3.257713 2.665276 3.235776 2.945889 2.711183 2.718646 2.772236 2.859407 2.748272 3.385378 3.126095 3.440490 5.063395 16.518656 16.519320 16.514623 16.580768 16.516117 16.579554 34.859684 34.863922 57.409699 57.408935 57.408730 57.410823 57.407604 57.401577 57.406295 57.394192 57.390484 57.397405 57.396645 57.396002 57.382240 57.383697 80.071812 105.844287 561.918335 561.929106 1.583229822857D+03 PT2136.500S 2018-04-16T15:38:36.000+02:00 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 Cl Cl O N 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 -0.020405 -0.000389 -0.197996 -0.483589 0.312169 0.344966 -0.308081 -0.384084 0.266239 0.099090 -0.853299 -0.248022 -0.157535 -0.367347 -0.382759 -0.202817 -0.204965 -0.141962 0.340741 0.309939 0.258511 0.250851 0.236508 0.231697 0.256457 0.261712 0.261353 0.261865 0.261152 0.00000 -9.98863 -9.96837 -9.96766 -9.94670 -9.94630 -9.94279 -9.94014 -9.93934 -9.93538 -9.92511 -9.92233 -9.92209 -9.91518 -9.19742 -9.18160 -7.02320 -7.00953 -7.00900 -7.00733 -6.99363 -6.99333 -0.96720 -0.88176 -0.82962 -0.81097 -0.78330 -0.76535 -0.71979 -0.71181 -0.70638 -0.67462 -0.64831 -0.60361 -0.58585 -0.57213 -0.54976 -0.53234 -0.51489 -0.48933 -0.45146 -0.44437 -0.43331 -0.42755 -0.42084 -0.41186 -0.40744 -0.39982 -0.39042 -0.38808 -0.37384 -0.37215 -0.36701 -0.35159 -0.34721 -0.33768 -0.33571 -0.32645 -0.31355 -0.29798 -0.28328 -0.26901 -0.26422 -0.25966 -0.24182 -0.23873 -0.22119 -0.20368 -0.09678 -0.07077 -0.05191 -0.04556 -0.02886 -0.01524 -0.00377 0.02998 0.07427 0.08384 0.09059 0.09280 0.10162 0.12081 0.12787 0.13153 0.13244 0.13889 0.14189 0.15213 0.15980 0.16173 0.17374 0.18057 0.18785 0.21436 0.22470 0.23123 0.23696 0.24332 0.24843 0.26426 0.27096 0.28114 0.28265 0.28631 0.29110 0.30082 0.31070 0.31694 0.32928 0.33420 0.33786 0.34005 0.34145 0.35462 0.35740 0.36458 0.36596 0.37048 0.37908 0.38085 0.38489 0.39121 0.39149 0.39635 0.40269 0.41001 0.41916 0.42324 0.44359 0.46133 0.47953 0.48174 0.48921 0.49922 0.50048 0.50984 0.52196 0.55046 0.56030 0.58789 0.59327 0.60526 0.61086 0.61922 0.62400 0.64391 0.66777 0.67336 0.68842 0.69292 0.72335 0.72817 0.73774 0.75764 0.76056 0.78609 0.80059 0.81965 0.84900 0.88132 0.88379 0.91158 0.92981 0.93331 0.94656 0.95524 0.96804 0.99950 1.01582 1.02228 1.04656 1.05903 1.06575 1.07269 1.08253 1.12168 1.16113 1.17150 1.19215 1.21302 1.25931 1.30382 1.33921 1.34373 1.38989 1.42922 1.45532 1.71132 5.85982 5.87585 5.89137 5.89438 5.90835 5.91041 8.79147 8.81426 22.24235 22.29770 22.46151 22.51489 22.54139 22.55355 22.57178 22.61083 22.63644 22.64448 22.66912 22.69411 22.74942 22.77150 31.49432 41.54932 217.69303 217.71678 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 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-0.23255 0.04450 -0.04834 0.02241 0.06145 0.02130 -0.13457 -0.07862 -0.00361 0.00770 0.02809 0.00572 -0.01482 -0.00994 0.09595 0.00495 0.01024 0.01551 -0.04736 0.00992 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 20 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|20 H 1S|2S|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 0.74383 1.22402 0.97458 1.01036 1.08744 0.92846 1.78182 1.80325 1.80250 0.22895 0.22728 0.22792 0.65675 0.92950 0.91378 0.56883 0.97142 0.98322 0.74384 1.22401 0.97467 1.01028 1.08957 0.92822 1.78319 1.80184 1.80243 0.22876 0.22733 0.22777 0.67516 0.91227 0.91445 0.58492 0.93803 0.97419 1.13251 0.85919 0.97205 0.86787 1.31305 1.03922 1.02544 0.43714 0.22827 0.38461 1.15913 0.83111 0.82056 0.76374 0.97167 0.99939 1.15191 0.14015 0.17146 0.47341 1.17436 0.81401 0.76047 0.35297 0.80271 0.94979 0.82506 -0.08344 -0.12732 0.19705 1.17436 0.81397 0.75121 0.39869 0.91184 0.88404 0.79212 -0.09598 -0.14035 0.21803 1.17435 0.81405 0.75364 0.54735 0.92508 0.93722 0.76271 0.03609 0.14164 0.23405 1.17436 0.81402 0.75108 0.53734 0.91610 0.92324 0.78531 0.07374 0.15196 0.23637 1.17435 0.81390 0.75219 0.47972 0.89965 0.90407 0.80277 -0.06211 -0.19750 0.17565 1.17450 0.81400 0.78772 0.24993 0.89829 0.84767 0.74973 0.09665 0.06808 0.17445 1.17418 0.81429 0.72033 0.74789 0.92837 0.88567 0.92034 0.27277 0.17600 0.20528 1.17437 0.81407 0.75189 0.54313 0.91748 0.92806 0.77321 0.01457 0.08340 0.23102 1.17449 0.81398 0.74890 0.64629 0.74606 0.95291 0.83771 -0.04873 -0.00573 0.24694 1.17441 0.81401 0.75661 0.56193 0.90957 0.94023 0.75409 0.02450 0.18407 0.21211 1.17438 0.81402 0.75122 0.56042 0.92219 0.90405 0.78545 0.11901 0.08566 0.22641 1.17438 0.81407 0.75381 0.53071 0.93642 0.89826 0.78249 0.08191 0.02401 0.21466 1.17438 0.81408 0.75319 0.52079 0.90372 0.92516 0.78844 -0.02391 0.15316 0.21065 1.17453 0.81397 0.75469 0.63489 0.76651 0.93088 0.82877 -0.03600 0.01056 0.22109 0.49780 0.16482 0.50364 0.18144 0.51264 0.22979 0.50988 0.23775 0.50711 0.25910 0.50698 0.26372 0.51108 0.23215 0.50837 0.21032 0.51601 0.26261 0.51052 0.22674 0.51096 0.22913 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 Cl Cl O N 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 -0.063894 -0.040923 -0.259366 -0.482532 0.334341 0.292087 -0.326195 -0.363524 0.257311 0.138963 -0.845126 -0.231194 -0.112811 -0.331501 -0.342810 -0.210731 -0.219661 -0.099895 0.337380 0.314920 0.257573 0.252370 0.233796 0.229304 0.256771 0.281318 0.221381 0.262746 0.259902 0.00000 6.08422092e-01 -1.42645815e+00 -1.84391870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5465 -3.6257 -0.4687 3.9695 -139.3258 -110.0953 -122.0308 4.8489 -0.4045 -1.8618 -15.5085 13.7220 1.7865 4.8489 -0.4045 -1.8618 52.3155 2.1111 2.8830 -7.6598 27.7718 -5.6970 5.1603 7.1104 -0.4548 -16.9991 -12631.1784 -1090.7781 -181.4723 317.6376 11.7254 147.3022 -18.1924 34.1559 -6.7228 -1930.8747 -2015.8823 -219.8285 -29.0390 10.0891 48.2900 0 -1589.1598399 4.648E-9 4.3E-5 -11.5302096,10.2019799,1.3282296,3.6050281,-0.3007082,-1.3842214 C01 [X(C14H11Cl2N1O1)] 0.6084221 -1.4264581 -0.1843919 @ 0.000004619 -0.000002348 -0.000000213 -0.000008311 0.000007557 -0.000002417 -0.000022370 0.000181507 0.000012710 -0.000084443 0.000058384 -0.000021620 0.000050847 -0.000046771 0.000021946 -0.000052148 0.000014882 -0.000000936 -0.000029906 0.000022094 -0.000000446 0.000034019 0.000009271 -0.000013391 0.000042865 0.000078103 -0.000023197 0.000007975 -0.000286838 0.000003109 0.000017888 -0.000041415 -0.000007872 0.000005151 -0.000023613 -0.000000311 -0.000000068 0.000018336 0.000006653 0.000021116 -0.000032084 0.000019941 -0.000031727 0.000029643 0.000009112 -0.000035399 0.000010135 0.000001923 0.000033569 0.000011652 -0.000017672 0.000003023 -0.000036931 0.000005640 0.000018597 0.000015606 0.000003368 -0.000000797 -0.000000514 0.000003388 -0.000001953 -0.000002040 0.000002302 0.000000872 0.000013400 0.000002253 -0.000004002 0.000015973 0.000008908 -0.000002668 0.000010783 -0.000010360 0.000001293 0.000002781 0.000001121 0.000010167 -0.000002987 -0.000003700 0.000029275 -0.000023052 -0.000004375 0.000001356 0.000000005 -0.000000488 -0.000008841 -0.000001521 0.000004625 269.06189999999987 AuxInfo=1/0/N:11,14,15,16,17,12,7,8,6,9,18,13,5,10,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s8;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000295241 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.06189999999987 0 1 AuxInfo=1/0/N:11,14,15,16,17,12,7,8,6,9,18,13,5,10,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s8;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-547.inp" -scrdir="/scratch/" chk=000295241-Freq.chk nprocshared=4 mem=7GB #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 000295241 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 (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| 0.000297 0.000049 0.017204 0.004737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.177586e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1341.7174800085 218 500 218 72 72 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 29 29 29 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 0 269.06189999999987 AuxInfo=1/0/N:11,14,15,16,17,12,7,8,6,9,18,13,5,10,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s8;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.950999 0.000000 7.001793 6.842024 0.000000 6.056160 6.900104 2.352464 0.000000 4.633434 8.323002 2.993093 1.423641 0.000000 4.117129 9.058473 4.402067 2.439659 1.432536 0.000000 4.111373 9.172206 2.893249 2.491368 1.420247 2.474643 0.000000 2.792361 10.463596 5.373622 3.729783 2.447393 1.412890 2.827270 0.000000 8.441322 4.635184 2.423478 2.451444 3.832866 4.854663 4.544413 6.178731 0.000000 7.043245 6.141459 1.269701 1.397035 2.542376 3.783259 3.058220 4.980916 1.508340 0.000000 5.323642 8.561821 5.187801 2.879022 2.575530 1.520021 3.875806 2.539458 4.912974 4.255425 0.000000 2.799791 10.562757 4.244426 3.771602 2.454030 2.853361 1.410381 2.454838 5.944211 4.466040 4.373294 0.000000 1.825694 11.127265 5.298301 4.230742 2.807777 2.444783 2.426855 1.407550 6.620533 5.240589 3.835167 1.405249 0.000000 9.513170 4.101421 2.852691 3.700256 5.000206 6.126219 5.483885 7.403886 1.418808 2.497714 6.255349 6.889620 7.716206 0.000000 8.910575 4.100930 3.696766 2.938912 4.327637 5.019799 5.321628 6.412446 1.420323 2.584771 4.676344 6.652905 7.097752 2.445949 0.000000 10.834120 2.793278 4.250979 4.885382 6.255182 7.270915 6.847299 8.605582 2.460552 3.810561 7.186813 8.256142 9.022094 1.408899 2.831875 0.000000 10.307792 2.788521 4.862839 4.335309 5.730248 6.362484 6.719116 7.765533 2.461871 3.869881 5.856731 8.060412 8.497889 2.829923 1.411531 2.463378 0.000000 11.169141 1.819640 5.060587 5.115187 6.536993 7.347963 7.354500 8.740239 2.815554 4.322048 6.993525 8.747782 9.343841 2.424789 2.426801 1.409794 1.408718 0.000000 6.531493 6.518671 3.221527 1.021023 2.076666 2.542640 3.371922 3.949473 2.524950 2.059668 2.390813 4.530230 4.737366 3.870635 2.528889 4.847969 3.856796 4.817300 0.000000 4.978108 8.851207 2.161437 2.725428 2.172277 3.456962 1.090984 3.918147 4.246012 2.752036 4.745688 2.178463 3.422161 4.964332 5.243714 6.362258 6.585672 7.038243 3.728946 0.000000 2.911024 11.129635 6.415675 4.611226 3.443413 2.174703 3.921360 1.094176 7.027444 5.930448 2.739285 3.440833 2.172603 8.296454 7.108572 9.436724 8.406637 9.462330 4.650987 5.012272 0.000000 5.218028 9.484856 6.244950 3.965192 3.483366 2.170085 4.644671 2.621618 6.002182 5.349791 1.101824 4.865399 4.026954 7.343321 5.688159 8.240817 6.799296 7.981378 3.484537 5.607400 2.355907 0.000000 6.021500 8.046805 5.150484 2.883999 2.918116 2.193969 4.257246 3.286017 4.622299 4.143573 1.108793 4.906095 4.500083 5.869508 4.387745 6.723009 5.471017 6.529224 2.222911 5.010859 3.514890 1.774862 0.000000 6.007746 8.009457 5.201072 2.895370 2.923690 2.192358 4.259501 3.275793 4.613809 4.164553 1.109052 4.901192 4.490195 6.015274 4.136209 6.841269 5.255013 6.498094 2.264662 5.018920 3.500756 1.775435 1.793407 0.000000 2.936966 11.283157 4.675761 4.663054 3.446193 3.946901 2.176446 3.445385 6.650035 5.144908 5.466800 1.093555 2.177390 7.461317 7.479645 8.856467 8.873990 9.463965 5.500682 2.515826 4.341838 5.936464 5.980853 5.975762 0.000000 9.396184 4.974682 2.509058 3.982360 5.104096 6.359801 5.318211 7.529429 2.163894 2.652017 6.715310 6.684041 7.654808 1.094405 3.429171 2.181685 3.923956 3.426031 4.380592 4.632498 8.491074 7.808613 6.353883 6.601376 7.120048 0.000000 8.338572 4.944049 4.053577 2.694805 3.927636 4.374614 5.074123 5.752562 2.198731 2.847063 3.868990 6.300422 6.565854 3.450148 1.096796 3.927329 2.155803 3.410451 2.071113 5.200341 6.354968 4.824049 3.729439 3.179193 7.206964 4.346785 0.000000 11.683515 2.924245 4.913398 5.839834 7.168345 8.242021 7.645905 9.548811 3.454509 4.679545 8.216181 9.045628 9.889679 2.182028 3.925399 1.093574 3.450653 2.178605 5.869323 7.063723 10.408262 9.273626 7.718386 7.911988 9.569245 2.529465 5.020616 0.000000 10.811885 2.915757 5.828531 5.016865 6.348316 6.790492 7.442860 8.182254 3.456259 4.764810 6.077851 8.729016 9.034576 3.923233 2.184309 3.450293 1.093524 2.177026 4.387571 7.415759 8.714806 6.913972 5.719050 5.363202 9.597730 5.017176 2.487068 4.347681 0.000000 C14H11Cl2NO 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 0 269.06189999999987 AuxInfo=1/0/N:11,14,15,16,17,12,7,8,6,9,18,13,5,10,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s8;s11;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2974745 0.1052798 0.0979633 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= 9591 NPrTT= 47995 LenC2= 7974 LenP2D= 25556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.27D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1588.82906267369 -1588.05752973479 0.771532938901 -1588.74190682230 -0.684377087509 -1589.11903025106 -0.377123428759 -1589.12047620900 -0.001445957945 -1589.15863045810 -0.038154249095 -1589.15926708722 -0.000636629125 -1589.15957415279 -0.000307065571 -1589.15965080846 -0.000076655665 -1589.15970185653 -0.000051048070 -1589.15972886209 -0.000027005560 -1589.15983485724 -0.000105995147 -1589.15983466689 0.000000190348 -1589.15983512246 -0.000000455568 -1589.15983528117 -0.000000158713 -1589.15983536565 -0.000000084479 -1589.15983536972 -0.000000004067 -1589.15983537005 -0.000000000336 -1589.15983537004 0.000000000007 -1589.15983537006 -0.000000000017 -1589.15983537 20 1.583229895582e+03 -6.426007601224e+03 1.911900390264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184704. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.17D-14 1.11D-09 XBig12= 7.56D+02 1.62D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.17D-14 1.11D-09 XBig12= 1.34D+02 2.01D+00. 87 vectors produced by pass 2 Test12= 1.17D-14 1.11D-09 XBig12= 7.91D-01 1.44D-01. 87 vectors produced by pass 3 Test12= 1.17D-14 1.11D-09 XBig12= 1.05D-03 4.00D-03. 75 vectors produced by pass 4 Test12= 1.17D-14 1.11D-09 XBig12= 1.76D-07 3.04D-05. 16 vectors produced by pass 5 Test12= 1.17D-14 1.11D-09 XBig12= 2.01D-11 5.76D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.11D-09 XBig12= 3.31D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 441 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.855 3.704 170.509 4.375 -5.323 76.747 566.946 4.482 379.349 11.062 -15.970 120.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1846S 2018-04-16T15:46:26.000+02:00 -100.71842 -100.70258 -18.75321 -14.05991 -10.02428 -9.98863 -9.96837 -9.96766 -9.94670 -9.94630 -9.94279 -9.94014 -9.93934 -9.93538 -9.92511 -9.92233 -9.92208 -9.91518 -9.19742 -9.18159 -7.02320 -7.00953 -7.00900 -7.00732 -6.99363 -6.99332 -0.96720 -0.88176 -0.82962 -0.81097 -0.78330 -0.76535 -0.71979 -0.71181 -0.70638 -0.67462 -0.64830 -0.60361 -0.58585 -0.57213 -0.54976 -0.53234 -0.51489 -0.48933 -0.45146 -0.44436 -0.43331 -0.42755 -0.42084 -0.41186 -0.40744 -0.39982 -0.39042 -0.38808 -0.37384 -0.37215 -0.36701 -0.35159 -0.34721 -0.33768 -0.33570 -0.32645 -0.31355 -0.29798 -0.28328 -0.26901 -0.26422 -0.25966 -0.24182 -0.23873 -0.22119 -0.20368 -0.09678 -0.07077 -0.05191 -0.04556 -0.02886 -0.01524 -0.00377 0.02998 0.07427 0.08385 0.09059 0.09280 0.10162 0.12082 0.12787 0.13153 0.13244 0.13889 0.14190 0.15212 0.15980 0.16174 0.17374 0.18057 0.18785 0.21436 0.22470 0.23123 0.23697 0.24332 0.24843 0.26427 0.27097 0.28114 0.28266 0.28631 0.29111 0.30082 0.31070 0.31693 0.32929 0.33420 0.33787 0.34006 0.34145 0.35463 0.35740 0.36458 0.36596 0.37048 0.37908 0.38085 0.38489 0.39121 0.39150 0.39636 0.40270 0.41001 0.41916 0.42324 0.44359 0.46133 0.47953 0.48174 0.48921 0.49922 0.50047 0.50984 0.52196 0.55047 0.56029 0.58789 0.59327 0.60526 0.61086 0.61923 0.62400 0.64392 0.66776 0.67337 0.68843 0.69293 0.72335 0.72816 0.73773 0.75765 0.76057 0.78610 0.80058 0.81965 0.84900 0.88132 0.88379 0.91158 0.92981 0.93331 0.94655 0.95524 0.96805 0.99950 1.01582 1.02228 1.04657 1.05903 1.06575 1.07268 1.08253 1.12167 1.16113 1.17149 1.19216 1.21303 1.25932 1.30382 1.33921 1.34373 1.38989 1.42922 1.45532 1.71133 5.85982 5.87586 5.89138 5.89438 5.90834 5.91042 8.79147 8.81427 22.24235 22.29771 22.46151 22.51490 22.54139 22.55355 22.57178 22.61083 22.63644 22.64448 22.66912 22.69411 22.74942 22.77150 31.49432 41.54932 217.69303 217.71679 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 Cl Cl O N 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 -0.063887 -0.040919 -0.259358 -0.482582 0.334453 0.292070 -0.326211 -0.363565 0.257305 0.138971 -0.845123 -0.231210 -0.112801 -0.331517 -0.342798 -0.210735 -0.219648 -0.099907 0.337388 0.314910 0.257576 0.252373 0.233792 0.229304 0.256767 0.281328 0.221377 0.262745 0.259902 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 O N C C C C C C C C C C C C C C -0.063887 -0.040919 -0.259358 -0.145194 0.334453 0.292070 -0.011301 -0.105988 0.257305 0.138971 -0.129654 0.025557 -0.112801 -0.050189 -0.121421 0.052009 0.040254 -0.099907 0.00000 6.51902763e-01 1.40984758e+00 1.61969976e-01 3.47855094e+02 3.70432345e+00 1.70508668e+02 4.37540386e+00 -5.32290023e+00 7.67470956e+01 -4.4355 -0.0019 -0.0014 0.0017 1.4348 7.3894 22.1813 33.5131 48.5256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1575 33.4247 48.5209 76.0999 88.7374 136.1464 161.0787 180.4622 195.3559 206.1092 233.8982 260.2270 284.0349 310.7867 352.8925 366.1575 407.5923 420.3933 445.4420 452.5724 481.6561 509.6893 537.9569 547.6428 620.6635 630.1273 645.1142 675.9600 705.0692 722.0024 741.0567 781.9812 823.1119 842.9521 849.3106 859.7955 871.4918 871.5794 950.2128 980.1176 983.5246 988.3978 998.4476 1042.2555 1070.0771 1079.4317 1091.1922 1112.2030 1124.3496 1187.3869 1193.8155 1244.3352 1264.5571 1285.9960 1299.1768 1368.1201 1370.1256 1394.4767 1398.5777 1400.7519 1449.5874 1474.9979 1481.5785 1484.7763 1511.3782 1569.3535 1587.1297 1596.4244 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