Gaussian 09 GINC-KIMIK2027 CBGUSER 000182046 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 189.55479999999994 0 1 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29ClOO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s2s3s4;s2;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10230.inp" -scrdir="/scratch/" chk=000182046.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000182046 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 11 12 11 5 11 25 6 7 14 8 15 16 9 17 18 10 19 20 10 21 22 23 24 13 26 27 28 29 1.7874 1.4035 1.4496 1.2112 1.4974 1.3917 1.0221 1.5427 1.5406 1.1259 1.532 1.1093 1.1075 1.5338 1.1083 1.1081 1.5343 1.1069 1.1069 1.5343 1.107 1.1067 1.1072 1.106 1.5224 1.1055 1.1098 1.1057 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 11 4 4 4 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 2 2 3 2 2 2 13 13 26 1 1 1 12 12 28 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 11 25 25 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 4 4 13 26 27 26 27 27 12 28 29 28 29 29 115.4822 118.0019 116.0263 117.5993 111.6419 108.5138 106.6827 111.8663 108.6796 109.3047 112.6985 109.8142 108.6376 110.07 109.7976 105.5657 113.0993 108.1626 109.8906 109.595 109.9643 105.8578 111.3491 109.9899 109.6463 110.091 109.9369 105.6722 111.613 109.5246 110.1125 109.8634 109.8901 105.6654 111.334 109.7205 109.9691 109.7494 109.9352 105.9923 122.7488 107.9356 129.046 107.4757 102.851 109.9119 112.7189 112.5992 110.7619 108.1748 108.3639 107.3823 112.0655 111.8013 108.886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 11 11 11 25 25 25 5 5 25 25 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 2 2 2 26 26 26 27 27 27 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 12 12 12 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 4 13 26 27 6 7 14 6 7 14 2 3 2 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 1 28 29 1 28 29 1 28 29 -13.7795 171.6927 -92.4033 148.4449 30.453 72.5057 -163.7545 -46.0891 -75.0147 48.7251 166.3905 -162.2922 23.6355 -15.283 170.6447 71.0676 -52.0319 -167.0266 -50.7576 -173.8571 71.1482 -171.535 65.3655 -49.6293 -73.5763 164.8467 49.7265 50.0291 -71.5479 173.3319 170.4427 48.8657 -66.2545 54.0746 -68.2458 175.9636 177.0313 54.7109 -61.0796 -67.1734 170.5062 54.7157 -52.5926 -174.4806 69.7372 68.1747 -53.7133 -169.4955 -175.8547 62.2573 -53.5249 -56.0913 65.6017 -178.1895 66.1707 -172.1363 -55.9275 -177.8117 -56.1188 60.0901 55.2881 -66.3881 177.4059 176.9804 55.3042 -60.9017 -67.1693 171.1545 54.9485 56.8389 176.2373 -61.1936 169.4586 -71.1431 51.426 -64.3457 55.0527 177.6217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 174 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= 6555 NPrTT= 32198 LenC2= 6092 LenP2D= 20164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.93D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00247 0.00453 0.00469 0.00498 0.00588 0.00751 0.01710 0.01816 0.01959 0.02205 0.03636 0.03818 0.04043 0.04348 0.04606 0.04764 0.04803 0.05260 0.05405 0.05463 0.05565 0.05682 0.05720 0.06040 0.06093 0.06584 0.06996 0.07923 0.08084 0.08110 0.08129 0.08207 0.08304 0.08721 0.11721 0.12049 0.12110 0.14133 0.14187 0.15259 0.15847 0.15911 0.16348 0.17498 0.21107 0.21562 0.22143 0.22977 0.24414 0.25204 0.26470 0.27259 0.27363 0.27889 0.28769 0.28988 0.29460 0.30985 0.31903 0.32064 0.32614 0.32705 0.32782 0.32798 0.32871 0.32901 0.32911 0.32926 0.32939 0.32969 0.32991 0.33031 0.33195 0.33408 0.35026 0.40015 0.44106 0.46773 0.52156 0.91448 RFO step: Lambda=-4.27824129D-08. 1 2 3 0.00197287 0.00000275 0.00000000 0.00000179 0.00000082 0.00000082 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 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 3.56411 2.69507 2.78134 2.37583 2.79990 2.58475 1.92825 2.93730 2.92638 2.09004 2.92122 2.08858 2.09637 2.92890 2.09309 2.09219 2.92589 2.09592 2.09120 2.92617 2.09153 2.09986 2.09768 2.09203 2.87382 2.09392 2.08727 2.08147 2.07834 2.02291 2.12995 2.09651 2.05433 1.94733 1.91020 1.85917 1.93615 1.89427 1.91498 1.95605 1.90221 1.88345 1.93962 1.91107 1.86855 1.96585 1.87825 1.91713 1.89639 1.93505 1.86751 1.94266 1.90897 1.91629 1.91178 1.92344 1.85877 1.94252 1.91078 1.92831 1.92706 1.90466 1.84829 1.94244 1.90445 1.92599 1.90231 1.92242 1.86434 2.16800 1.89994 2.21506 1.91279 1.87127 1.90947 1.89954 1.96102 1.90756 1.94250 1.84898 1.84288 1.93635 1.95459 1.93371 -0.10338 3.05769 -2.19433 2.02981 -0.03699 1.37596 -2.75761 -0.68846 -1.68963 0.45998 2.52914 -3.12907 0.03267 -0.06173 3.10001 1.19965 -0.95467 -2.97806 -0.93512 -3.08944 1.17036 -3.04026 1.08860 -0.93478 -1.23019 2.96319 0.93599 0.92603 -1.16378 3.09221 3.01886 0.92905 -1.09815 0.96437 -1.15054 3.09894 3.09752 0.98260 -1.05110 -1.12503 3.04325 1.00954 -0.94301 -3.07827 1.17592 1.13627 -0.99900 -3.02799 -3.09927 1.04865 -0.98034 -0.97058 1.12937 -3.11044 1.14268 -3.04055 -0.99717 -3.10101 -1.00105 1.04232 0.95603 -1.14518 3.09794 3.08187 0.98065 -1.05941 -1.17663 3.00534 0.96528 1.22286 -3.00612 -0.83550 -3.01898 -0.96478 1.20585 -0.90388 1.15032 -2.96224 0.00005 0.00003 0.00004 -0.00006 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00019 0.00002 -0.00002 -0.00004 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00006 0.00007 -0.00003 0.00001 0.00001 0.00005 -0.00006 0.00003 -0.00003 0.00006 -0.00001 -0.00011 0.00001 0.00008 -0.00005 -0.00002 0.00006 -0.00001 0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00004 -0.00004 -0.00002 0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00006 0.00005 -0.00004 0.00001 -0.00001 0.00002 -0.00004 -0.00003 -0.00007 0.00010 0.00007 -0.00013 -0.00002 0.00012 -0.00006 0.00001 0.00007 0.00000 -0.00002 0.00017 -0.00021 -0.00001 -0.00104 -0.00077 0.00185 0.00174 0.00181 0.00240 0.00228 0.00241 0.00192 0.00181 0.00193 -0.00080 -0.00052 -0.00034 -0.00006 -0.00033 -0.00027 -0.00028 -0.00031 -0.00025 -0.00026 -0.00035 -0.00029 -0.00030 0.00039 0.00033 0.00031 0.00032 0.00026 0.00025 0.00032 0.00026 0.00024 0.00006 0.00005 0.00009 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00008 -0.00010 -0.00003 -0.00002 -0.00003 0.00004 -0.00003 -0.00005 0.00002 0.00019 0.00018 0.00012 0.00018 0.00018 0.00012 0.00013 0.00012 0.00007 -0.00018 -0.00016 -0.00012 -0.00015 -0.00013 -0.00008 -0.00020 -0.00018 -0.00013 -0.00002 0.00013 0.00010 -0.00007 0.00008 0.00005 -0.00001 0.00015 0.00011 0.00010 0.00006 0.00011 -0.00003 -0.00003 0.00003 0.00001 0.00005 -0.00007 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00006 -0.00005 0.00002 -0.00001 -0.00005 0.00003 0.00014 -0.00013 -0.00009 0.00007 0.00004 -0.00005 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00007 0.00002 0.00004 -0.00009 0.00000 -0.00007 0.00008 0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00007 0.00001 0.00000 0.00008 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00005 -0.00001 -0.00003 0.00007 0.00006 -0.00003 -0.00022 0.00019 -0.00008 0.00006 -0.00013 -0.00004 -0.00011 0.00015 0.00006 0.00028 0.00001 -0.00071 -0.00052 -0.00045 0.00121 0.00114 0.00122 0.00056 0.00049 0.00057 -0.00015 -0.00042 0.00050 0.00023 -0.00008 0.00002 -0.00004 -0.00008 0.00003 -0.00003 -0.00008 0.00003 -0.00003 0.00035 0.00030 0.00029 0.00026 0.00021 0.00019 0.00025 0.00020 0.00019 -0.00012 -0.00012 -0.00013 -0.00020 -0.00020 -0.00020 -0.00017 -0.00017 -0.00018 -0.00027 -0.00027 -0.00034 -0.00027 -0.00027 -0.00033 -0.00014 -0.00015 -0.00021 0.00012 0.00012 0.00012 0.00012 0.00012 0.00011 0.00014 0.00014 0.00013 0.00008 0.00009 0.00005 0.00009 0.00010 0.00006 0.00019 0.00020 0.00016 0.00030 0.00010 0.00021 0.00029 0.00009 0.00020 0.00016 -0.00004 0.00008 0.00028 0.00007 0.00009 -0.00007 -0.00006 0.00005 0.00000 0.00002 -0.00010 -0.00003 0.00006 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00009 0.00009 -0.00010 -0.00011 0.00012 0.00003 -0.00015 0.00002 0.00010 -0.00005 -0.00003 0.00009 -0.00008 0.00005 0.00003 -0.00013 0.00005 -0.00006 0.00012 0.00000 0.00003 0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00009 0.00000 0.00005 0.00002 0.00005 -0.00005 -0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00009 0.00007 0.00014 -0.00007 -0.00005 -0.00010 0.00014 -0.00006 0.00013 -0.00014 -0.00006 0.00007 -0.00006 0.00005 -0.00077 -0.00076 0.00114 0.00122 0.00137 0.00361 0.00343 0.00363 0.00248 0.00230 0.00250 -0.00095 -0.00094 0.00016 0.00017 -0.00041 -0.00025 -0.00032 -0.00039 -0.00022 -0.00029 -0.00043 -0.00026 -0.00033 0.00074 0.00063 0.00060 0.00058 0.00047 0.00044 0.00057 0.00046 0.00043 -0.00006 -0.00008 -0.00004 -0.00020 -0.00021 -0.00018 -0.00017 -0.00019 -0.00015 -0.00035 -0.00037 -0.00036 -0.00028 -0.00030 -0.00029 -0.00018 -0.00019 -0.00019 0.00031 0.00030 0.00024 0.00030 0.00029 0.00022 0.00027 0.00026 0.00020 -0.00010 -0.00007 -0.00007 -0.00006 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00028 0.00023 0.00031 0.00022 0.00017 0.00025 0.00015 0.00011 0.00019 3.56440 2.69514 2.78143 2.37576 2.79984 2.58480 1.92825 2.93732 2.92628 2.09001 2.92128 2.08860 2.09637 2.92887 2.09311 2.09218 2.92591 2.09595 2.09120 2.92616 2.09154 2.09988 2.09768 2.09204 2.87381 2.09392 2.08728 2.08145 2.07834 2.02287 2.13004 2.09659 2.05423 1.94722 1.91032 1.85920 1.93599 1.89429 1.91508 1.95599 1.90218 1.88354 1.93954 1.91112 1.86858 1.96572 1.87831 1.91707 1.89652 1.93505 1.86754 1.94269 1.90893 1.91631 1.91180 1.92343 1.85875 1.94250 1.91083 1.92822 1.92706 1.90472 1.84831 1.94249 1.90440 1.92597 1.90231 1.92246 1.86432 2.16801 1.89986 2.21513 1.91293 1.87120 1.90942 1.89944 1.96115 1.90750 1.94263 1.84884 1.84281 1.93641 1.95453 1.93377 -0.10415 3.05693 -2.19319 2.03103 -0.03562 1.37957 -2.75419 -0.68483 -1.68715 0.46228 2.53164 -3.13003 0.03172 -0.06157 3.10018 1.19923 -0.95493 -2.97838 -0.93551 -3.08967 1.17006 -3.04069 1.08834 -0.93511 -1.22945 2.96382 0.93659 0.92661 -1.16331 3.09265 3.01943 0.92951 -1.09772 0.96431 -1.15061 3.09890 3.09732 0.98239 -1.05128 -1.12520 3.04306 1.00939 -0.94336 -3.07864 1.17556 1.13598 -0.99930 -3.02828 -3.09945 1.04846 -0.98053 -0.97027 1.12968 -3.11020 1.14298 -3.04025 -0.99695 -3.10074 -1.00079 1.04252 0.95593 -1.14525 3.09787 3.08181 0.98063 -1.05943 -1.17664 3.00536 0.96530 1.22314 -3.00589 -0.83519 -3.01876 -0.96460 1.20610 -0.90372 1.15043 -2.96205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.008796 0.001973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.199713e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 11 12 11 5 11 25 6 7 14 8 15 16 9 17 18 10 19 20 10 21 22 23 24 13 26 27 28 29 1.886 1.4262 1.4718 1.2572 1.4816 1.3678 1.0204 1.5544 1.5486 1.106 1.5458 1.1052 1.1093 1.5499 1.1076 1.1071 1.5483 1.1091 1.1066 1.5485 1.1068 1.1112 1.11 1.1071 1.5208 1.1081 1.1045 1.1015 1.0998 -DE/DX = 0.0001|-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 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 11 5 5 11 4 4 4 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 2 2 3 2 2 2 13 13 26 1 1 1 12 12 28 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 11 25 25 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 4 4 13 26 27 26 27 27 12 28 29 28 29 29 115.9045 122.0373 120.1211 117.7046 111.5736 109.4463 106.5224 110.933 108.5339 109.7201 112.0733 108.9888 107.9136 111.1323 109.496 107.0598 112.6349 107.616 109.8437 108.6552 110.8702 107.0006 111.3064 109.3759 109.795 109.537 110.2052 106.4999 111.2982 109.4797 110.4839 110.4123 109.1291 105.8993 111.2939 109.1167 110.3509 108.9945 110.1465 106.8188 124.2171 108.8587 126.9136 109.5949 107.2157 109.4046 108.8359 112.3579 109.2953 111.297 105.9387 105.589 110.9446 111.9895 110.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 11 11 11 11 11 11 25 25 25 5 5 25 25 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 2 2 2 26 26 26 27 27 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 11 11 12 12 12 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 3 4 13 26 27 6 7 14 6 7 14 2 3 2 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 1 28 29 1 28 29 1 28 -5.9233 175.1928 -125.7258 116.2996 -2.1193 78.8368 -157.9996 -39.4458 -96.8085 26.3551 144.9089 -179.2827 1.8716 -3.5369 177.6174 68.7346 -54.6988 -170.6302 -53.5786 -177.0121 67.0566 -174.1941 62.3724 -53.5589 -70.4846 169.7784 53.6284 53.0575 -66.6795 177.1705 172.9679 53.2309 -62.9191 55.2545 -65.921 177.5563 177.4746 56.299 -60.2237 -64.4592 174.3653 57.8426 -54.0305 -176.372 67.3752 65.1033 -57.2383 -173.4911 -177.5752 60.0833 -56.1695 -55.6103 64.7083 -178.2149 65.471 -174.2104 -57.1336 -177.6748 -57.3562 59.7206 54.7766 -65.6141 177.4989 176.5781 56.1874 -60.6997 -67.416 172.1933 55.3062 70.065 -172.238 -47.8704 -172.9746 -55.2776 69.09 -51.7883 65.9087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.55479999999994 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29ClOO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s2s3s4;s2;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.924651 0.000000 2.980412 2.296971 0.000000 3.816900 2.260448 2.351073 0.000000 4.414438 3.644174 2.919032 1.497421 0.000000 3.922340 4.199048 3.454361 2.515199 1.542725 0.000000 5.825391 4.714784 4.332187 2.465931 1.540611 2.554189 0.000000 4.350897 4.649512 4.591539 3.142250 2.559504 1.532002 2.969289 0.000000 6.121422 5.134275 5.290387 3.118774 2.565144 2.970979 1.533756 2.533955 0.000000 5.794581 5.563952 5.597950 3.727018 2.982432 2.532277 2.537733 1.534272 1.534310 0.000000 2.932485 1.403508 1.211214 1.391688 2.477072 3.147062 3.749737 3.972658 4.476305 4.886301 0.000000 2.685191 1.449604 2.712188 3.595148 4.841059 5.195225 6.058350 5.715449 6.521011 6.807877 2.412844 0.000000 1.787438 2.396777 3.460439 4.236518 5.297971 5.209360 6.586303 5.511995 6.834114 6.791946 3.189268 1.522409 0.000000 4.699383 3.988800 2.623192 2.116072 1.125858 2.181770 2.188120 3.512761 3.521185 3.960734 2.637347 5.015216 5.610975 0.000000 2.958948 3.825773 2.919401 2.710170 2.184226 1.109331 3.509059 2.178089 3.971181 3.494089 2.821789 4.563833 4.417429 2.548371 0.000000 4.722725 5.209298 4.119813 3.447079 2.167610 1.107477 2.877317 2.173210 3.418319 2.837594 4.044285 6.143069 6.148433 2.425689 1.765353 0.000000 6.503322 5.661812 4.927446 3.404205 2.160142 2.873882 1.108275 3.424900 2.172745 2.849773 4.559974 6.939903 7.435954 2.421908 3.880600 2.756939 0.000000 6.344116 4.735019 4.489034 2.629831 2.182445 3.508602 1.108119 3.962763 2.177367 3.495687 3.875438 6.107898 6.860701 2.562502 4.339009 3.887044 1.768435 0.000000 3.848419 3.981708 4.432689 2.895917 2.879020 2.175219 3.398940 1.106872 2.834936 2.178507 3.620411 5.031793 4.761141 3.908932 2.482830 3.086966 4.113213 4.207845 0.000000 4.533176 5.418417 5.268158 4.135953 3.509939 2.170840 3.974080 1.106903 3.492540 2.176559 4.779863 6.319617 5.876279 4.331076 2.518406 2.472371 4.255317 5.013198 1.764181 0.000000 7.227962 6.123441 6.286340 4.105043 3.511538 3.968052 2.170890 3.491740 1.107005 2.175727 5.487457 7.537779 7.903883 4.335060 5.014483 4.235590 2.463085 2.523795 3.844012 4.329107 0.000000 5.885828 4.586355 5.211860 2.887213 2.900348 3.418427 2.178178 2.840283 1.106674 2.175821 4.215773 5.997255 6.337393 3.933055 4.239331 4.122430 3.086973 2.476709 2.694298 3.843779 1.764025 0.000000 6.449293 6.415363 6.116305 4.447155 3.388925 2.823624 2.836625 2.174011 2.174415 1.107206 5.571939 7.626598 7.610373 4.161042 3.836683 2.679981 2.702072 3.850020 3.090124 2.486474 2.480737 3.087555 0.000000 6.317912 6.129464 6.464740 4.513472 3.993468 3.490126 3.494085 2.176290 2.175890 1.105993 5.653253 7.354565 7.219143 5.021302 4.331292 3.838498 3.850567 4.330198 2.490905 2.515167 2.518928 2.481077 1.767450 0.000000 4.073590 2.355451 3.208466 1.022096 2.151760 2.922888 2.671552 3.031584 2.811083 3.467680 2.073515 3.779131 4.300737 3.013449 3.214436 3.938271 3.739260 2.812830 2.522294 4.055218 3.777287 2.252073 4.369901 4.048513 0.000000 3.689621 2.009041 3.634422 4.248228 5.623335 6.112961 6.691903 6.523265 7.083049 7.502017 3.221934 1.105466 2.199943 5.834451 5.571947 7.098930 7.637753 6.603528 5.751393 7.179773 8.038997 6.430607 8.386518 7.974486 4.274536 0.000000 2.951174 2.104498 2.304788 3.870872 4.943794 5.356932 6.254824 6.139349 6.946301 7.255304 2.515252 1.109829 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-0.03379 -0.02355 0.01614 0.06996 -0.04679 0.01306 0.01473 0.00009 0.03653 -0.00176 0.01989 0.01388 0.00434 -0.00040 0.00046 0.00071 -0.00065 -0.00106 0.00175 -0.00260 0.00116 0.00707 0.00000 -0.00041 -0.00008 0.00001 -0.00051 0.00078 0.00435 -0.00010 -0.00002 -0.00006 0.00004 0.00003 -0.00008 0.00000 0.00060 -0.00112 0.00157 0.00265 0.00853 0.00462 -0.01997 0.00067 0.00389 0.00042 -0.00585 0.01744 -0.00440 0.00891 -0.01309 -0.02877 0.02699 0.04215 0.01675 0.03066 -0.04748 -0.05388 0.02742 -0.03948 0.00359 -0.04984 -0.07832 -0.01304 -0.00694 -0.02098 -0.01574 0.00108 0.08093 0.01259 0.06380 -0.05833 0.06770 -0.14345 -0.06568 -0.04507 -0.01237 -0.14060 -0.00637 0.02021 -0.03837 0.15417 -0.66383 0.89255 0.75011 0.49729 0.07481 0.28465 0.35465 0.21916 -0.46574 0.34206 -0.40626 1.34055 0.22513 0.40911 -0.18690 0.40678 -0.67880 -0.22596 -0.07359 0.47301 0.23019 0.00196 0.06059 0.12963 -0.17092 0.57575 -0.09110 -0.34041 0.60112 0.09801 0.72026 0.28407 -0.37185 0.36042 0.31947 -0.04424 -0.01947 0.70464 -0.13556 0.01270 0.10248 -0.28388 0.00792 0.24879 0.00392 -0.07489 0.15320 -0.08388 -0.01469 0.15161 -0.14826 0.04822 0.25941 -0.09774 -0.18152 -0.41437 0.21398 -0.27526 0.09197 -0.47556 0.19192 -0.42768 -0.78971 -0.55650 0.42991 0.36744 -1.37619 0.17715 0.34702 -0.25356 -0.57333 -0.00416 0.38121 0.18403 2.01100 0.09392 -0.69891 0.05036 0.22670 -1.02882 0.17928 -0.15342 -0.08257 -0.37558 -0.03857 0.43818 -0.04246 0.17159 0.01676 0.04727 -0.01319 -0.11000 0.33896 -0.14357 -0.12134 -0.08798 -0.00541 0.00135 -0.12320 -0.09667 -0.11604 0.01398 0.01457 0.00226 -0.00147 -0.00083 0.00095 0.02177 0.00757 0.00052 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74382 1.22405 0.97386 1.01167 1.08412 0.91929 1.79230 1.80341 1.79291 0.22788 0.22735 0.22821 0.79342 0.93090 0.79748 0.72566 0.96661 0.75739 1.13232 0.85938 0.94390 0.88245 0.97956 1.24572 1.22120 0.16103 0.43952 0.42273 1.13243 0.85924 0.97002 0.83399 1.26978 1.06907 1.08258 0.40716 0.29252 0.31860 1.15920 0.83110 0.82649 0.73245 0.93988 1.07327 1.08434 0.10683 0.29028 0.33035 1.17439 0.81414 0.72921 0.59924 0.79084 0.93390 0.84901 0.02622 0.14160 0.02829 1.17427 0.81419 0.72287 0.63017 0.93008 0.86296 0.87658 0.22188 0.04924 0.13328 1.17427 0.81420 0.72192 0.63910 0.88523 0.87962 0.90514 0.12670 0.10540 0.18224 1.17427 0.81427 0.72257 0.61599 0.88130 0.87838 0.90731 0.12669 0.11215 0.18109 1.17428 0.81427 0.72319 0.61383 0.91352 0.86677 0.88514 0.22729 0.07409 0.12726 1.17428 0.81428 0.72337 0.61297 0.88461 0.90806 0.87162 0.13433 0.16660 0.08897 1.17446 0.81426 0.80155 0.13851 0.85254 0.83066 0.81158 0.06354 0.13089 0.11372 1.17438 0.81420 0.74672 0.59326 0.72469 0.95524 0.91873 0.08282 0.12235 0.15740 1.17436 0.81415 0.73584 0.73774 0.86179 0.94652 0.83001 0.15973 0.18641 0.12342 0.50784 0.24570 0.51162 0.25139 0.51339 0.28730 0.51290 0.28562 0.51235 0.26736 0.51474 0.28460 0.51494 0.27682 0.51489 0.27420 0.51710 0.29543 0.51430 0.28872 0.51610 0.28193 0.49416 0.19730 0.51244 0.25648 0.50292 0.23660 0.50715 0.23372 0.50717 0.22471 0.0288 -2.3531 1.4421 2.7601 -68.0479 -90.5443 -89.2490 -3.5805 3.2160 0.1182 14.5658 -7.9306 -6.6352 -3.5805 3.2160 0.1182 54.5082 -29.8251 35.0983 -7.6013 -6.0706 17.5070 -12.6307 -6.9750 16.1259 2.7114 -2733.2910 -639.7749 -662.9254 -140.1939 174.0263 -142.4729 -69.3927 180.6401 -79.0991 -604.9930 -624.5044 -216.9601 -22.8574 65.3997 -36.8834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.55479999999994 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29ClOO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s2s3s4;s2;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.261235 0.000000 4.102101 2.373002 0.000000 4.656018 2.272858 2.348861 0.000000 5.739043 3.691315 2.919888 1.481642 0.000000 5.577744 4.431369 3.425886 2.510951 1.554352 0.000000 6.956932 4.691410 4.360585 2.474081 1.548573 2.556176 0.000000 5.617059 4.879590 4.527593 3.114739 2.571292 1.545844 2.985302 0.000000 7.003689 5.135438 5.284021 3.102236 2.578317 2.991626 1.549907 2.556625 0.000000 6.878452 5.692432 5.571282 3.706928 3.006159 2.554654 2.558006 1.548315 1.548462 0.000000 3.833464 1.426169 1.257233 1.367792 2.493231 3.241332 3.745639 4.027494 4.459779 4.914449 0.000000 2.820172 1.471822 2.793300 3.626296 4.934868 5.519400 6.074381 6.047930 6.576241 7.025040 2.456474 0.000000 1.886046 2.445458 3.979209 4.538359 5.879941 6.207678 6.984296 6.429069 7.199589 7.473846 3.553897 1.520759 0.000000 6.153971 3.970814 2.643790 2.085799 1.106001 2.175349 2.185670 3.510719 3.525386 3.980520 2.632324 5.036326 6.174174 0.000000 4.869116 4.159270 2.861262 2.715138 2.180712 1.105229 3.505782 2.200699 3.995186 3.521262 2.959714 5.009399 5.646040 2.511592 0.000000 6.581680 5.434977 4.139657 3.440651 2.169656 1.109350 2.830669 2.182875 3.396675 2.831498 4.155173 6.485224 7.244055 2.438944 1.780893 0.000000 7.820406 5.653697 4.964420 3.408776 2.159414 2.820975 1.107615 3.386732 2.174229 2.827057 4.570038 6.977633 7.939690 2.444690 3.819758 2.643231 0.000000 7.296685 4.635363 4.548683 2.675059 2.188108 3.515854 1.107138 3.992547 2.202407 3.523881 3.857042 6.018265 7.034377 2.541694 4.343320 3.835541 1.780351 0.000000 4.744512 4.203572 4.319448 2.834570 2.859962 2.181145 3.399634 1.109113 2.842538 2.185399 3.629762 5.345855 5.553181 3.867937 2.511395 3.095628 4.070888 4.230564 0.000000 5.908546 5.703847 5.193635 4.108652 3.525548 2.184693 3.990507 1.106617 3.516889 2.192130 4.853774 6.740206 6.987580 4.338143 2.541426 2.503320 4.213778 5.040108 1.775362 0.000000 8.051803 6.075965 6.289886 4.089988 3.526118 3.989054 2.184327 3.518288 1.106788 2.195036 5.457748 7.537740 8.173239 4.347007 5.036788 4.211305 2.484504 2.536554 3.856636 4.360733 0.000000 6.413646 4.542460 5.176858 2.855941 2.899426 3.434961 2.200538 2.853951 1.111200 2.181791 4.160335 5.994083 6.493673 3.915136 4.264240 4.104860 3.100589 2.529516 2.691301 3.857564 1.770193 0.000000 7.754009 6.543853 6.099151 4.425166 3.405970 2.828765 2.837198 2.180643 2.179182 1.110045 5.608652 7.854657 8.394908 4.184916 3.842742 2.653293 2.654989 3.848890 3.095961 2.503229 2.497297 3.091576 0.000000 7.167422 6.260970 6.421510 4.488413 4.015164 3.516358 3.518226 2.194322 2.191835 1.107055 5.669943 7.579920 7.844103 5.036870 4.367946 3.840921 3.836157 4.367541 2.510337 2.535839 2.542394 2.490420 1.780144 0.000000 4.748033 2.346984 3.222910 1.020385 2.180326 3.122697 2.626393 3.268792 2.818635 3.606102 2.051773 3.812285 4.525280 2.960192 3.462658 4.085620 3.702447 2.689963 2.778660 4.311452 3.732229 2.235101 4.482618 4.197528 0.000000 3.797026 2.087922 3.466492 4.230020 5.556097 6.347583 6.564603 6.926125 7.144040 7.774007 3.136762 1.108056 2.151414 5.563641 5.921264 7.280445 7.475379 6.327730 6.244747 7.693675 8.026764 6.527095 8.600136 8.343284 4.340597 0.000000 2.967523 2.113403 2.275164 3.816607 4.904400 5.358888 6.215796 6.095183 6.877135 7.204154 2.473987 1.104534 2.193311 4.826107 4.691189 6.226629 7.000578 6.249189 5.527198 6.699377 7.884131 6.449603 7.928650 7.854671 4.263602 1.804610 0.000000 2.431328 3.406807 4.697550 5.553631 6.867263 7.178214 8.017771 7.459649 8.288362 8.550524 4.466581 2.173360 1.101466 7.069456 6.536288 8.182937 8.951172 8.039044 6.599648 7.967601 9.263292 7.590502 9.454327 8.925380 5.591407 2.468219 2.587353 0.000000 2.425205 2.636628 4.629995 4.661641 6.082961 6.483604 6.994503 6.499789 7.027983 7.385518 3.933322 2.185136 1.099810 6.517102 6.075648 7.566247 8.020673 6.986091 5.533608 7.112676 7.929496 6.194326 8.381529 7.638434 4.403280 2.573313 3.109470 1.811880 0.000000 1.1748646 0.3207863 0.2909491 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= 168 168 169 169 169 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 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= 6555 NPrTT= 32198 LenC2= 5985 LenP2D= 19677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.02D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1016.71310759985 -1016.69696650792 0.016141091931 -1016.92558317688 -0.228616668953 -1016.88835022176 0.037232955114 -1017.01123569584 -0.122885474074 -1017.01980480218 -0.008569106343 -1017.02003634246 -0.000231540278 -1017.02007536888 -0.000039026421 -1017.02008205480 -0.000006685923 -1017.02063179484 -0.000549740036 -1017.02063333616 -0.000001541322 -1017.02063301458 0.000000321581 -1017.02063347654 -0.000000461958 -1017.02063350009 -0.000000023557 -1017.02063350217 -0.000000002080 -1017.02063350235 -0.000000000177 -1017.02063350235 0.000000000007 -1017.02063350238 -0.000000000037 -1017.02063350 18 1.013474877286e+03 -4.342805159212e+03 1.337653399171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13389525e-02 -9.25798365e-01 5.67380038e-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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018002551 -0.008515570 -0.036095591 -0.003297326 -0.010502809 0.015865040 0.002925293 0.050005491 -0.039145807 -0.001369349 0.003445634 -0.019046799 0.005542083 0.015665848 0.005029656 0.004399827 0.003294726 -0.008748411 -0.004149679 0.009395371 0.002459790 0.000575340 -0.005627240 -0.005346471 -0.005605513 -0.001909900 0.004247861 -0.003464491 -0.007618827 0.000758351 -0.023798075 -0.033480217 0.047468336 0.007358754 0.003436639 0.008858991 0.028658752 -0.007281441 0.018015371 0.000769695 -0.011798424 0.004460407 -0.001181632 0.001419091 0.002297740 -0.002450917 0.000237205 0.000784257 -0.000392926 -0.001770344 -0.001368947 0.001642079 0.000530668 -0.001454702 0.001046340 -0.000405525 0.001810816 0.000394853 0.000058620 -0.000330783 0.000271641 0.000288708 0.000803573 0.002003392 -0.002033484 0.000955145 -0.000549758 0.002089025 -0.000846538 -0.000364132 -0.001271014 0.000409678 0.004132308 0.001213863 0.001905207 0.005756663 -0.000234882 -0.005356710 0.000871323 -0.004056731 -0.000270982 -0.001596433 0.000958183 0.001656106 -0.000125562 0.004467335 0.000225418 0.050005491 0.012135813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1017.03933223284 -1017.03951369029 -0.000181457458 -1017.03951308054 0.000000609757 -1017.03951437085 -0.000001290311 -1017.03953885618 -0.000024485335 -1017.03953903332 -0.000000177136 -1017.03953914684 -0.000000113521 -1017.03953941408 -0.000000267243 -1017.03953944392 -0.000000029836 -1017.03953944532 -0.000000001404 -1017.03953944536 -0.000000000043 -1017.03953944538 -0.000000000017 -1017.03953945 12 1.012984285876e+03 -4.245887047258e+03 1.289467960643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -100.684305 -18.795348 -18.740441 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16.538527 34.756557 57.396068 57.411125 57.417772 57.380954 57.412597 57.411997 57.368335 57.381881 57.385376 80.073861 105.849153 105.843355 561.700993 1.012984285876D+03 PT2020.500S 2017-09-18T19:11:20.000+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 O O N C C C C C C C C C H H H H H H H H H H H H H H H H -0.000326 -0.287804 -0.235383 -0.374187 -0.086849 -0.415522 -0.433809 -0.414012 -0.419636 -0.379085 0.268290 -0.289797 -0.569979 0.246455 0.236987 0.199309 0.201485 0.220287 0.200656 0.208237 0.210910 0.187470 0.196977 0.201969 0.308541 0.231082 0.260480 0.259129 0.268122 0.00000 -9.96370 -9.96131 -9.94026 -9.90112 -9.89973 -9.89274 -9.88901 -9.88823 -9.16296 -6.98886 -6.97507 -6.97480 -0.99942 -0.92199 -0.85248 -0.77119 -0.74808 -0.68855 -0.67201 -0.66524 -0.58666 -0.55323 -0.55161 -0.53426 -0.50282 -0.48705 -0.43802 -0.43312 -0.42108 -0.40195 -0.40138 -0.39335 -0.39163 -0.37318 -0.36819 -0.34558 -0.33701 -0.33524 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.22404 0.97392 1.01247 1.08222 0.92694 1.79992 1.79942 1.78805 0.22798 0.22808 0.22890 0.88248 0.87541 0.73185 0.92189 0.92503 0.68722 1.13237 0.85937 0.94645 0.89211 0.96346 1.23833 1.22144 0.17185 0.45003 0.43386 1.13252 0.85921 0.97257 0.85340 1.27425 1.05207 1.05871 0.44253 0.32099 0.32580 1.15910 0.83120 0.82121 0.70801 0.95067 1.08116 1.09551 0.10373 0.31545 0.32816 1.17439 0.81414 0.73127 0.58990 0.77125 0.93145 0.87595 0.02680 0.12314 0.01795 1.17430 0.81422 0.72361 0.63507 0.92358 0.86443 0.87085 0.21268 0.07132 0.12798 1.17428 0.81421 0.72154 0.64998 0.89158 0.87432 0.89583 0.15256 0.10370 0.17007 1.17429 0.81428 0.72231 0.62642 0.88750 0.86978 0.89951 0.14270 0.10663 0.15579 1.17430 0.81427 0.72269 0.62259 0.90765 0.86058 0.88390 0.21246 0.08661 0.12643 1.17431 0.81428 0.72315 0.62161 0.88501 0.91158 0.85536 0.14789 0.17752 0.06672 1.17453 0.81436 0.80181 0.13568 0.83789 0.81809 0.81159 0.06691 0.12526 0.11964 1.17439 0.81421 0.74625 0.59391 0.71432 0.91595 0.96423 0.03992 0.07588 0.19386 1.17446 0.81413 0.73669 0.75740 0.91640 0.89550 0.77999 0.18167 0.15113 0.14062 0.51544 0.23319 0.51255 0.24385 0.51288 0.29384 0.51242 0.28411 0.51346 0.26895 0.51291 0.27936 0.51470 0.28028 0.51457 0.27627 0.51549 0.30048 0.51332 0.29356 0.51515 0.28170 0.49137 0.18592 0.51136 0.26854 0.50186 0.22802 0.50828 0.23606 0.50834 0.21948 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H H -0.059644 -0.309262 -0.292031 -0.394215 -0.056235 -0.418032 -0.448060 -0.399221 -0.411487 -0.377434 0.294241 -0.232916 -0.547995 0.251373 0.243594 0.193284 0.203476 0.217593 0.207725 0.205026 0.209158 0.184023 0.193120 0.203150 0.322712 0.220099 0.270119 0.255657 0.272181 0.00000 -3.34010717e-01 -3.41464968e-01 1.15878586e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8490 -0.8679 2.9453 3.1858 -69.2705 -91.5841 -88.3012 0.9902 6.8036 0.0300 13.7814 -8.5322 -5.2492 0.9902 6.8036 0.0300 18.9764 13.8038 41.8811 -25.4668 23.7317 37.9563 -25.6100 5.6381 23.3632 -4.4415 -3419.7454 -747.3209 -618.3110 61.3234 272.2298 24.5399 -88.9073 194.8154 -91.3829 -767.3431 -762.8325 -228.1743 -60.2913 84.6290 17.5664 0 -1017.0395394 6.093E-9 2.397E-5 10.2461639,-6.3434874,-3.9026765,0.7361803,5.0583256,0.0222762 C01 [X(C9H16Cl1N1O2)] -0.3340107 -0.341465 1.1587859 @ -0.000008508 -0.000051041 -0.000036053 -0.000022896 -0.000007885 0.000043341 -0.000003747 -0.000050410 0.000019266 -0.000050182 -0.000053576 -0.000044447 0.000007987 0.000032812 0.000044473 -0.000016664 -0.000003015 -0.000003291 -0.000003186 0.000005808 -0.000031795 -0.000008798 -0.000022783 0.000005893 0.000006768 0.000006466 0.000006772 0.000001433 0.000001312 0.000028888 0.000022216 0.000089520 -0.000062235 0.000031351 -0.000021556 -0.000039776 0.000013377 0.000029697 0.000051360 -0.000007217 -0.000002202 -0.000030538 0.000003995 -0.000021178 -0.000001038 0.000000371 -0.000014844 -0.000008851 0.000001153 0.000017296 -0.000014176 0.000006547 0.000027493 -0.000013165 0.000005774 -0.000011068 0.000020224 -0.000002625 -0.000018860 0.000017131 -0.000004513 0.000022925 0.000012246 0.000010302 0.000024803 0.000007578 -0.000000467 -0.000003651 0.000008022 -0.000002624 -0.000002137 0.000023599 0.000020426 0.000012841 0.000011729 0.000015803 0.000008600 -0.000011520 -0.000007092 0.000001335 -0.000007249 -0.000003452 -0.000003957 -0.000004942 -0.000005532 0.000007258 0.000008552 189.55479999999994 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29ClOO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s2s3s4;s2;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000182046 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.55479999999994 0 1 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29ClOO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s2s3s4;s2;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20534.inp" -scrdir="/scratch/" chk=000182046-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 000182046 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000294 0.000068 0.095142 0.031042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.004591e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.3952932863 170 388 170 55 55 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 0 189.55479999999994 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29ClOO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s2s3s4;s2;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.261235 0.000000 4.102101 2.373001 0.000000 4.656018 2.272857 2.348861 0.000000 5.739043 3.691315 2.919888 1.481642 0.000000 5.577743 4.431368 3.425887 2.510951 1.554351 0.000000 6.956932 4.691411 4.360586 2.474082 1.548574 2.556176 0.000000 5.617059 4.879590 4.527594 3.114739 2.571291 1.545844 2.985303 0.000000 7.003689 5.135438 5.284022 3.102237 2.578317 2.991626 1.549907 2.556625 0.000000 6.878451 5.692431 5.571282 3.706928 3.006158 2.554654 2.558006 1.548315 1.548461 0.000000 3.833464 1.426168 1.257233 1.367792 2.493231 3.241331 3.745639 4.027493 4.459778 4.914448 0.000000 2.820172 1.471822 2.793300 3.626296 4.934868 5.519400 6.074381 6.047931 6.576242 7.025039 2.456474 0.000000 1.886046 2.445458 3.979209 4.538359 5.879941 6.207678 6.984297 6.429069 7.199589 7.473845 3.553897 1.520759 0.000000 6.153971 3.970813 2.643791 2.085800 1.106002 2.175349 2.185671 3.510719 3.525386 3.980520 2.632324 5.036326 6.174174 0.000000 4.869116 4.159269 2.861263 2.715138 2.180712 1.105229 3.505783 2.200699 3.995186 3.521261 2.959715 5.009400 5.646040 2.511592 0.000000 6.581679 5.434976 4.139657 3.440650 2.169655 1.109350 2.830669 2.182875 3.396674 2.831498 4.155172 6.485223 7.244055 2.438944 1.780893 0.000000 7.820406 5.653698 4.964421 3.408777 2.159414 2.820975 1.107614 3.386732 2.174229 2.827056 4.570038 6.977634 7.939690 2.444691 3.819758 2.643231 0.000000 7.296685 4.635362 4.548683 2.675059 2.188108 3.515854 1.107138 3.992548 2.202407 3.523881 3.857041 6.018265 7.034377 2.541694 4.343320 3.835540 1.780352 0.000000 4.744511 4.203572 4.319447 2.834570 2.859961 2.181145 3.399635 1.109113 2.842538 2.185399 3.629761 5.345854 5.553181 3.867937 2.511394 3.095628 4.070888 4.230564 0.000000 5.908545 5.703846 5.193635 4.108651 3.525547 2.184693 3.990507 1.106616 3.516889 2.192130 4.853773 6.740205 6.987579 4.338143 2.541426 2.503320 4.213777 5.040108 1.775362 0.000000 8.051802 6.075964 6.289886 4.089987 3.526117 3.989054 2.184327 3.518288 1.106788 2.195035 5.457747 7.537740 8.173239 4.347007 5.036788 4.211304 2.484504 2.536554 3.856636 4.360732 0.000000 6.413646 4.542460 5.176858 2.855941 2.899426 3.434961 2.200538 2.853951 1.111200 2.181790 4.160335 5.994084 6.493673 3.915136 4.264240 4.104860 3.100589 2.529516 2.691301 3.857563 1.770193 0.000000 7.754009 6.543852 6.099151 4.425166 3.405969 2.828765 2.837198 2.180643 2.179182 1.110045 5.608652 7.854657 8.394908 4.184916 3.842741 2.653293 2.654989 3.848890 3.095961 2.503229 2.497297 3.091576 0.000000 7.167421 6.260970 6.421511 4.488414 4.015163 3.516358 3.518226 2.194322 2.191835 1.107055 5.669943 7.579920 7.844103 5.036870 4.367945 3.840921 3.836156 4.367541 2.510338 2.535839 2.542394 2.490420 1.780144 0.000000 4.748033 2.346983 3.222909 1.020384 2.180326 3.122696 2.626394 3.268793 2.818636 3.606101 2.051772 3.812285 4.525280 2.960192 3.462658 4.085619 3.702448 2.689963 2.778659 4.311451 3.732229 2.235102 4.482618 4.197528 0.000000 3.797026 2.087922 3.466491 4.230020 5.556098 6.347583 6.564604 6.926125 7.144041 7.774007 3.136762 1.108056 2.151414 5.563641 5.921264 7.280444 7.475380 6.327730 6.244747 7.693675 8.026763 6.527095 8.600136 8.343284 4.340597 0.000000 2.967524 2.113403 2.275163 3.816606 4.904400 5.358888 6.215796 6.095183 6.877135 7.204154 2.473987 1.104534 2.193311 4.826107 4.691189 6.226628 7.000578 6.249189 5.527198 6.699377 7.884130 6.449604 7.928650 7.854671 4.263601 1.804609 0.000000 2.431328 3.406807 4.697549 5.553631 6.867264 7.178214 8.017772 7.459650 8.288363 8.550524 4.466582 2.173360 1.101467 7.069457 6.536288 8.182937 8.951173 8.039044 6.599648 7.967601 9.263292 7.590503 9.454327 8.925380 5.591407 2.468219 2.587353 0.000000 2.425206 2.636628 4.629995 4.661640 6.082960 6.483604 6.994503 6.499789 7.027983 7.385517 3.933322 2.185136 1.099811 6.517102 6.075648 7.566247 8.020673 6.986091 5.533607 7.112675 7.929495 6.194326 8.381528 7.638434 4.403280 2.573313 3.109471 1.811881 0.000000 C9H16ClNO2 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 0 189.55479999999994 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29ClOO1NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s2s3s4;s2;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1748647 0.3207863 0.2909491 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= 6555 NPrTT= 32198 LenC2= 5985 LenP2D= 19677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.02D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1016.74132739223 -1016.68334063163 0.057986760607 -1016.91931684392 -0.235976212294 -1016.89379502594 0.025521817980 -1017.01450077772 -0.120705751780 -1017.03901330118 -0.024512523454 -1017.03927275706 -0.000259455884 -1017.03939655445 -0.000123797394 -1017.03940595451 -0.000009400058 -1017.03954767490 -0.000141720390 -1017.03954816867 -0.000000493767 -1017.03954823199 -0.000000063321 -1017.03954841289 -0.000000180898 -1017.03954842964 -0.000000016754 -1017.03954843133 -0.000000001686 -1017.03954843142 -0.000000000092 -1017.03954843143 -0.000000000015 -1017.03954843 17 1.012984186924e+03 -4.245887137101e+03 1.289468108460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148950. 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= 14535 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= 7.03D-15 1.11D-09 XBig12= 1.19D+02 5.26D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.03D-15 1.11D-09 XBig12= 5.27D+01 1.94D+00. 87 vectors produced by pass 2 Test12= 7.03D-15 1.11D-09 XBig12= 2.56D-01 6.30D-02. 87 vectors produced by pass 3 Test12= 7.03D-15 1.11D-09 XBig12= 9.18D-05 8.66D-04. 46 vectors produced by pass 4 Test12= 7.03D-15 1.11D-09 XBig12= 7.57D-09 9.14D-06. 3 vectors produced by pass 5 Test12= 7.03D-15 1.11D-09 XBig12= 4.88D-13 6.52D-08. 1 vectors produced by pass 6 Test12= 7.03D-15 1.11D-09 XBig12= 2.29D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 398 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.707 -6.979 107.808 -1.224 3.371 102.238 191.003 -12.381 169.527 -2.211 4.040 189.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1287.400S 2017-09-18T19:17:14.000+02:00 -100.68427 -18.79535 -18.74046 -14.02369 -10.03814 -9.96370 -9.96130 -9.94027 -9.90113 -9.89973 -9.89274 -9.88901 -9.88823 -9.16293 -6.98884 -6.97504 -6.97477 -0.99943 -0.92199 -0.85249 -0.77118 -0.74808 -0.68855 -0.67201 -0.66524 -0.58666 -0.55323 -0.55161 -0.53427 -0.50282 -0.48705 -0.43802 -0.43313 -0.42108 -0.40195 -0.40138 -0.39335 -0.39163 -0.37319 -0.36820 -0.34558 -0.33701 -0.33524 -0.33455 -0.32927 -0.30439 -0.29993 -0.27930 -0.26936 -0.26420 -0.25576 -0.24965 -0.24091 -0.22625 -0.21340 -0.02727 -0.00050 0.04948 0.06356 0.09137 0.09877 0.10171 0.10521 0.10867 0.11292 0.12305 0.12623 0.13698 0.15346 0.15843 0.16756 0.17576 0.18040 0.18140 0.18435 0.18623 0.19711 0.20680 0.20763 0.21153 0.21615 0.23045 0.23355 0.25195 0.26661 0.26973 0.27510 0.28662 0.29005 0.29971 0.30271 0.31441 0.32629 0.33101 0.34493 0.35937 0.36421 0.37413 0.38051 0.39802 0.41789 0.43422 0.44006 0.45324 0.46324 0.47776 0.48754 0.50704 0.52039 0.53271 0.60430 0.61180 0.62148 0.64046 0.68051 0.69961 0.71131 0.72722 0.73946 0.77412 0.79969 0.82521 0.83069 0.84648 0.85700 0.88741 0.89994 0.90554 0.93939 0.96015 0.96261 0.98571 1.02829 1.04227 1.06609 1.09557 1.09784 1.10780 1.10886 1.12297 1.14624 1.16954 1.18381 1.18576 1.19990 1.22011 1.29446 1.32962 1.37731 1.42689 1.50062 1.65526 1.71611 5.90598 5.91727 5.92909 8.65632 22.37014 22.45563 22.47008 22.58287 22.59180 22.60337 22.65556 22.66670 22.67904 31.49903 41.50799 41.54861 217.52848 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H H -0.059614 -0.309207 -0.291954 -0.394077 -0.056381 -0.418006 -0.447994 -0.399174 -0.411381 -0.377554 0.293903 -0.232811 -0.548066 0.251374 0.243617 0.193266 0.203484 0.217578 0.207745 0.205005 0.209129 0.183995 0.193155 0.203174 0.322747 0.220092 0.270118 0.255655 0.272181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N C C C C C C C C C -0.059614 -0.309207 -0.291954 -0.071330 0.194993 0.018878 -0.026932 0.013576 -0.018256 0.018776 0.293903 0.257398 -0.020231 0.00000 -4.54226946e-01 -3.24627787e-01 -1.12223402e+00 1.36707178e+02 -6.97863495e+00 1.07808327e+02 -1.22387644e+00 3.37051381e+00 1.02238463e+02 -10.2906 -5.7566 -0.0028 -0.0018 -0.0013 13.7330 16.0032 25.5423 56.5792 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 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