Gaussian 09 GINC-KIMIK2025 CBGUSER 000100852 EM64L-G09RevD.01 25-Jul-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 195.58409999999992 0 1 AuxInfo=1/0/N:12,13,10,6,7,4,5,11,9,14,8,1,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3/rA:29ClNNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s9;s10;s1s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26606.inp" -scrdir="/scratch/" chk=000100852.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 000100852 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 4 5 8 6 7 23 6 15 16 7 17 18 19 20 21 22 9 10 11 12 13 24 14 25 26 27 28 14 29 1.721 1.4692 1.467 1.3995 1.4621 1.4619 1.0196 1.5283 1.0976 1.0968 1.5285 1.0968 1.0973 1.0973 1.0953 1.0954 1.0974 1.4105 1.4097 1.3948 1.4942 1.3949 1.0879 1.3948 1.0877 1.0946 1.0952 1.0955 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 2 2 2 6 6 15 2 2 2 7 7 17 3 3 3 4 4 19 3 3 3 5 5 21 2 2 9 8 8 11 8 8 13 9 9 14 9 9 9 26 26 27 10 10 14 1 1 11 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 8 8 7 23 23 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 9 10 10 11 12 12 13 24 24 14 25 25 26 27 28 27 28 28 14 29 29 11 13 13 115.6974 118.0646 119.7139 110.1143 109.2503 109.2577 110.4939 109.3129 110.7175 110.1942 108.7135 107.3563 110.5238 110.2425 109.6793 108.7185 109.9925 107.6317 111.3973 109.9044 109.0913 110.1304 109.1788 107.0291 111.4477 109.1137 109.8667 109.1782 110.1162 107.0066 121.8294 120.2851 117.8854 121.0477 120.0764 118.876 121.0628 120.1665 118.7698 120.0032 120.1512 119.8455 110.4138 110.7691 111.7663 109.277 107.612 106.8739 120.0026 119.1975 120.7998 120.01 119.9917 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 23 23 23 6 6 6 23 23 23 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 9 9 8 8 12 12 8 8 8 11 11 11 8 8 24 24 9 9 25 25 10 10 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 15 16 6 15 16 7 17 18 7 17 18 9 10 9 10 4 19 20 4 19 20 5 21 22 5 21 22 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 11 12 11 12 13 24 13 24 14 25 14 25 26 27 28 26 27 28 14 29 14 29 1 13 1 13 1 11 1 11 49.2187 -72.2134 169.7199 -159.1471 79.4208 -38.6458 -49.1629 -169.38 72.2769 159.6994 39.4823 -78.8608 89.9348 -90.0007 -119.5981 60.4664 59.564 -62.7798 -179.8392 179.5599 57.2161 -59.8432 -59.5196 179.8377 62.8142 -179.511 59.8462 -57.1773 -53.396 68.8176 -173.9414 67.5129 -170.2736 -53.0326 -175.0879 -52.8744 64.3666 53.3282 173.9331 -68.8618 174.4543 -64.9407 52.2644 -67.9261 52.6788 169.884 -179.9315 0.0816 0.0055 -179.9815 179.9317 0.277 -0.0063 -179.661 -0.002 179.9194 179.9851 -0.0935 -69.3426 51.8478 170.9063 110.6702 -128.1394 -9.0809 0.0036 -179.9182 179.6631 -0.2588 -179.9852 -0.0009 0.0931 -179.9225 179.9844 0.0 -0.095 179.9206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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= 7021 NPrTT= 34791 LenC2= 6465 LenP2D= 21788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.83D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00723 0.00992 0.01078 0.01416 0.01550 0.01728 0.02000 0.02093 0.02103 0.02154 0.02160 0.02162 0.02170 0.02220 0.02828 0.03080 0.04499 0.04683 0.04971 0.05492 0.05639 0.06288 0.06413 0.07212 0.07356 0.07401 0.08395 0.08732 0.08884 0.09032 0.09119 0.09503 0.11967 0.12598 0.15447 0.15722 0.15945 0.15990 0.16034 0.16065 0.16214 0.16335 0.20144 0.20735 0.22205 0.22874 0.24098 0.24980 0.25610 0.27987 0.28187 0.29974 0.30127 0.32922 0.33393 0.33955 0.33977 0.33983 0.34043 0.34097 0.34156 0.34199 0.34220 0.34242 0.34321 0.34865 0.35100 0.35135 0.35720 0.36138 0.37391 0.37415 0.41638 0.43551 0.44312 0.45079 0.46264 0.46773 0.48970 0.49202 RFO step: Lambda=-2.41546067D-07. 1 2 3 0.00128065 0.00000117 0.00000000 0.00000144 0.00000099 0.00000099 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 A49 A50 A51 A52 A53 A54 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 3.45787 2.81509 2.80081 2.70229 2.79348 2.79341 1.94112 2.90899 2.10627 2.07977 2.91284 2.08697 2.10858 2.11419 2.08890 2.08915 2.11317 2.71585 2.69232 2.67508 2.86883 2.66592 2.06771 2.65842 2.06934 2.09385 2.08786 2.08573 2.65444 2.06723 1.94373 2.05596 2.05968 1.95417 1.97305 1.97249 1.92321 1.92081 1.91594 1.89792 1.92157 1.88391 1.91465 1.90066 1.95044 1.91098 1.88973 1.89706 1.90004 1.96935 1.90480 1.88762 1.90957 1.89185 1.90717 1.90482 1.96996 1.90501 1.88544 1.89051 2.09672 2.11156 2.07375 2.07552 2.12812 2.07802 2.12557 2.09046 2.06699 2.10570 2.08521 2.09180 1.96409 1.92481 1.93021 1.87590 1.86727 1.89913 2.06545 2.10845 2.10917 2.07833 2.08503 2.11966 1.00863 -1.08428 3.12780 -2.81491 1.37537 -0.69574 -1.00599 -3.09715 1.09008 2.81915 0.72799 -1.36796 1.14345 -2.05039 -2.72545 0.36389 1.03276 -1.06291 3.11598 -2.99840 1.18911 -0.91518 -1.03921 -3.12115 1.05903 2.99166 0.90972 -1.19329 -0.99577 1.14976 -3.07602 1.11092 -3.02673 -0.96933 -3.11159 -0.96605 1.09135 1.00214 3.08397 -1.14717 3.08698 -1.11438 0.93767 -1.13053 0.95130 3.00335 3.12813 0.04649 0.03766 -3.04398 -3.11268 0.04860 -0.02267 3.13862 -0.02123 -3.12976 3.06216 -0.04638 -1.58044 0.51404 2.61551 1.62119 -2.56752 -0.46605 -0.00959 -3.13568 3.11256 -0.01352 -3.13344 -0.01174 -0.02503 3.09667 -3.13444 0.02712 -0.00837 -3.12999 0.00016 -0.00004 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00008 -0.00003 -0.00003 -0.00008 -0.00005 -0.00007 0.00003 -0.00004 0.00001 -0.00001 -0.00005 -0.00003 -0.00005 0.00001 -0.00002 -0.00006 -0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00006 0.00003 0.00003 0.00005 -0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00007 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00049 -0.00008 -0.00011 0.00013 0.00010 0.00012 0.00003 0.00005 -0.00003 -0.00007 0.00009 -0.00002 -0.00003 -0.00011 -0.00003 -0.00005 -0.00009 0.00007 -0.00009 0.00002 0.00001 -0.00004 0.00001 -0.00011 -0.00003 -0.00001 -0.00003 -0.00006 -0.00003 -0.00005 -0.00004 -0.00001 -0.00015 0.00012 0.00000 -0.00001 -0.00006 0.00007 0.00021 -0.00019 0.00007 -0.00011 -0.00011 0.00010 -0.00020 0.00020 -0.00009 0.00010 -0.00008 -0.00009 -0.00001 0.00000 0.00006 0.00014 -0.00016 -0.00004 0.00000 0.00003 0.00006 0.00011 0.00007 -0.00023 0.00012 -0.00009 0.00019 -0.00010 -0.00005 -0.00007 0.00012 -0.00010 0.00005 0.00005 0.00019 -0.00018 -0.00005 -0.00002 -0.00009 0.00015 -0.00010 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0.00024 0.00022 0.00018 -0.00047 -0.00063 -0.00028 -0.00061 -0.00077 -0.00042 -0.00072 -0.00087 -0.00053 0.00023 0.00017 0.00040 0.00035 0.00029 0.00052 0.00058 0.00052 0.00076 -0.00053 -0.00001 0.00003 0.00055 0.00041 0.00051 -0.00015 -0.00005 0.00004 -0.00001 -0.00045 -0.00050 -0.00314 -0.00293 -0.00305 -0.00262 -0.00242 -0.00254 0.00021 -0.00019 0.00011 -0.00029 -0.00002 0.00002 0.00002 0.00007 -0.00010 -0.00015 0.00030 0.00026 3.45871 2.81486 2.80070 2.70241 2.79359 2.79359 1.94110 2.90903 2.10622 2.07962 2.91284 2.08682 2.10847 2.11395 2.08880 2.08905 2.11293 2.71576 2.69223 2.67519 2.86877 2.66593 2.06765 2.65826 2.06924 2.09374 2.08787 2.08567 2.65430 2.06716 1.94358 2.05597 2.06006 1.95395 1.97297 1.97236 1.92315 1.92079 1.91611 1.89780 1.92169 1.88383 1.91459 1.90079 1.95022 1.91097 1.88966 1.89730 1.89987 1.96921 1.90469 1.88780 1.90963 1.89202 1.90709 1.90477 1.96982 1.90509 1.88551 1.89064 2.09671 2.11135 2.07395 2.07545 2.12836 2.07782 2.12548 2.09048 2.06706 2.10546 2.08532 2.09194 1.96443 1.92469 1.93011 1.87595 1.86708 1.89915 2.06528 2.10862 2.10919 2.07822 2.08476 2.12004 1.00907 -1.08363 3.12846 -2.81399 1.37649 -0.69460 -1.00630 -3.09749 1.08950 2.81852 0.72733 -1.36886 1.14229 -2.05211 -2.72633 0.36246 1.03302 -1.06268 3.11616 -2.99858 1.18890 -0.91544 -1.03939 -3.12135 1.05879 2.99190 0.90994 -1.19311 -0.99624 1.14914 -3.07630 1.11031 -3.02750 -0.96975 -3.11230 -0.96692 1.09082 1.00237 3.08414 -1.14676 3.08733 -1.11409 0.93820 -1.12994 0.95182 3.00410 3.12760 0.04647 0.03769 -3.04343 -3.11228 0.04911 -0.02282 3.13857 -0.02119 -3.12977 3.06171 -0.04687 -1.58358 0.51110 2.61246 1.61857 -2.56994 -0.46859 -0.00938 -3.13587 3.11267 -0.01381 -3.13346 -0.01172 -0.02501 3.09673 -3.13454 0.02698 -0.00806 -3.12973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000026 0.007168 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.968306e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 4 5 8 6 7 23 6 15 16 7 17 18 19 20 21 22 9 10 11 12 13 24 14 25 26 27 28 14 29 1.8298 1.4897 1.4821 1.43 1.4782 1.4782 1.0272 1.5394 1.1146 1.1006 1.5414 1.1044 1.1158 1.1188 1.1054 1.1055 1.1182 1.4372 1.4247 1.4156 1.5181 1.4107 1.0942 1.4068 1.095 1.108 1.1048 1.1037 1.4047 1.0939 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 5 6 6 7 2 2 2 6 6 15 2 2 2 7 7 17 3 3 3 4 4 19 3 3 3 5 5 21 2 2 9 8 8 11 8 8 13 9 9 14 9 9 9 26 26 27 10 10 14 1 1 11 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 8 8 7 23 23 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 9 10 10 11 12 12 13 24 24 14 25 25 26 27 28 27 28 28 14 29 29 11 13 13 111.3673 117.7977 118.0108 111.9656 113.0477 113.0151 110.1918 110.0542 109.7754 108.7429 110.0981 107.94 109.7012 108.8995 111.7519 109.4911 108.2735 108.6938 108.8641 112.8354 109.1368 108.1525 109.41 108.3948 109.2727 109.1384 112.8705 109.1491 108.028 108.318 120.1333 120.9834 118.8171 118.9184 121.9323 119.0617 121.7863 119.7743 118.43 120.6477 119.4738 119.8515 112.5343 110.2833 110.5931 107.4812 106.9866 108.8123 118.3417 120.8055 120.8467 119.0793 119.4634 121.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001 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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 23 23 23 6 6 6 23 23 23 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 9 9 8 8 12 12 8 8 8 11 11 11 8 8 24 24 9 9 25 25 10 10 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 15 16 6 15 16 7 17 18 7 17 18 9 10 9 10 4 19 20 4 19 20 5 21 22 5 21 22 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 11 12 11 12 13 24 13 24 14 25 14 25 26 27 28 26 27 28 14 29 14 29 1 13 1 13 1 11 1 57.7902 -62.1246 179.2097 -161.2826 78.8027 -39.8631 -57.6389 -177.4535 62.4572 161.5256 41.711 -78.3783 65.5151 -117.4787 -156.1568 20.8494 59.1728 -60.9003 178.5327 -171.7958 68.1311 -52.4359 -59.5421 -178.8285 60.6777 171.4095 52.1231 -68.3707 -57.0536 65.8765 -176.2431 63.651 -173.4188 -55.5385 -178.2809 -55.3507 62.5296 57.4187 176.6984 -65.7278 176.8712 -63.849 53.7247 -64.7744 54.5054 172.0792 179.2286 2.6635 2.1579 -174.4072 -178.3436 2.7846 -1.2988 179.8295 -1.2165 -179.3223 175.4487 -2.6572 -90.5525 29.4521 149.8577 92.8872 -147.1083 -26.7026 -0.5497 -179.6611 178.3366 -0.7748 -179.5329 -0.6728 -1.4342 177.4259 -179.5903 1.5539 -0.4793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.58409999999992 AuxInfo=1/0/N:12,13,10,6,7,4,5,11,9,14,8,1,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3/rA:29ClNNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s9;s10;s1s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.940179 0.000000 8.785319 2.854660 0.000000 6.756081 1.469171 2.470611 0.000000 6.782929 1.467017 2.471371 2.485911 0.000000 8.162757 2.462974 1.462141 1.528265 2.880303 0.000000 8.184797 2.461890 1.461891 2.879726 1.528535 2.396899 0.000000 4.540732 1.399546 4.250438 2.460063 2.479162 3.737452 3.749991 0.000000 4.000045 2.455714 5.188978 3.338943 3.578860 4.469344 4.645707 1.410521 0.000000 4.000002 2.436364 5.051681 3.318411 3.102934 4.712267 4.568603 1.409692 2.415941 0.000000 2.703367 3.729535 6.536522 4.577316 4.763894 5.813188 5.956762 2.442245 1.394836 2.789695 0.000000 5.186269 2.899316 5.090497 3.542909 3.976853 4.244955 4.601704 2.516874 1.494197 3.793612 2.488200 0.000000 2.703161 3.716874 6.428150 4.562412 4.417617 6.002020 5.896899 2.441788 2.789634 1.394933 2.415840 4.283644 0.000000 1.720964 4.219229 7.065699 5.077941 5.103770 6.466670 6.486802 2.819768 2.415912 2.416031 1.394774 3.774855 1.394821 0.000000 6.915370 2.104683 2.792513 1.097559 2.841877 2.167555 3.364461 2.886426 3.983942 3.288880 5.063937 4.467192 4.537516 5.291720 0.000000 6.467619 2.121641 3.402294 1.096750 3.418314 2.148017 3.836850 2.631885 3.115400 3.563817 4.250699 3.187325 4.589525 4.873141 1.767960 0.000000 6.511406 2.113894 3.402447 3.414335 1.096805 3.833407 2.148357 2.656747 3.530784 3.216353 4.578665 3.951964 4.340881 4.914550 3.843249 4.211083 0.000000 6.948212 2.107248 2.793788 2.847127 1.097332 3.368474 2.165061 2.908956 4.212889 3.050664 5.255510 4.859305 4.379431 5.323176 2.770339 3.850135 1.770939 0.000000 8.272488 2.790791 2.105815 2.166571 3.290931 1.097327 2.668643 3.959598 4.371979 5.149199 5.741199 3.787328 6.353099 6.601907 3.071641 2.438498 4.038153 4.034449 0.000000 8.853322 3.401105 2.094094 2.152946 3.873631 1.095327 3.345814 4.576830 5.291589 5.446687 6.579103 5.059051 6.704538 7.194416 2.447212 2.497396 4.878054 4.189122 1.762911 0.000000 8.888443 3.399733 2.094236 3.873046 2.153250 3.346142 1.095429 4.594540 5.549406 5.229319 6.798670 5.575210 6.540099 7.225694 4.184504 4.880836 2.501676 2.442103 3.661177 4.170270 0.000000 8.295711 2.790356 2.105162 3.291038 2.166665 2.668324 1.097375 3.972491 4.558125 5.014791 5.891599 4.195167 6.251658 6.623019 4.031862 4.044520 2.434939 3.069337 2.468450 3.660495 1.762776 0.000000 9.731508 3.792162 1.019622 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0.35475 -0.55474 -0.36110 -1.19023 -0.51537 -0.97228 0.15011 0.00961 0.16434 -1.18572 -0.14443 -1.37686 -2.54190 -0.99650 0.16416 0.18476 -0.03659 -1.16752 -0.80206 -0.43369 0.18228 1.23584 -0.37577 -0.15388 0.11454 0.07038 0.05711 0.13897 0.85464 0.48382 0.43412 -0.91676 -1.48697 -0.85274 0.33302 1.05367 0.98888 -0.40856 0.08566 -0.11607 -0.11459 -0.59122 0.85553 0.12135 -2.82419 -1.19340 0.35006 -0.89986 -0.73386 -2.93473 -1.00533 0.09890 -0.22647 -0.00114 -0.10074 0.02226 -0.26589 -0.06872 -0.06842 -0.10724 -0.00385 -0.11013 -0.00726 -0.07540 -0.02003 -0.04070 0.05506 -0.04938 -0.00928 -0.07194 -0.05505 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 0.74381 1.22406 0.97423 1.01001 1.08629 0.92070 1.78327 1.80354 1.80236 0.22824 0.22694 0.22762 0.68290 0.93714 0.91566 0.52607 0.95498 0.96623 1.15901 0.83122 0.79545 0.75356 0.92690 1.22212 0.97152 0.06265 0.37067 0.13452 1.15937 0.83097 0.83964 0.75256 0.93107 1.15949 0.95874 0.12448 0.38842 0.11965 1.17430 0.81417 0.73440 0.61293 0.87639 0.94603 0.82530 0.08103 0.18863 0.11500 1.17430 0.81419 0.73518 0.60245 0.87419 0.89480 0.88067 0.07328 0.15897 0.14618 1.17428 0.81419 0.73330 0.61768 0.87776 0.87881 0.90056 0.12265 0.16225 0.15724 1.17428 0.81419 0.73287 0.62024 0.87914 0.94110 0.83635 0.12472 0.20479 0.10969 1.17432 0.81392 0.75894 0.34360 0.84840 0.93310 0.81794 -0.13919 -0.05787 0.19572 1.17438 0.81381 0.76066 0.37259 0.92341 0.91269 0.76028 -0.17472 -0.11815 0.18647 1.17437 0.81398 0.75577 0.51339 0.92625 0.93841 0.76379 0.06460 0.14727 0.24491 1.17433 0.81396 0.74959 0.52828 0.92864 0.92148 0.79419 0.09508 0.14979 0.23866 1.17415 0.81427 0.72504 0.71486 0.93546 0.88757 0.93016 0.23404 0.17256 0.23274 1.17434 0.81406 0.75029 0.51303 0.92619 0.92362 0.78907 0.01408 0.09239 0.23029 1.17436 0.81396 0.75267 0.61937 0.79245 0.96708 0.84431 -0.07004 0.04318 0.24474 0.51897 0.26388 0.51834 0.27187 0.51757 0.26636 0.52011 0.27983 0.52003 0.28835 0.51996 0.26318 0.51985 0.26219 0.52013 0.29159 0.51452 0.22001 0.51856 0.23678 0.51698 0.22277 0.51375 0.25451 0.51013 0.24731 0.51590 0.26387 0.51662 0.23424 -2.8437 1.1271 0.4166 3.0871 -95.0375 -86.2070 -90.2254 -3.8807 -2.1534 -0.7157 -4.5475 4.2830 0.2645 -3.8807 -2.1534 -0.7157 -148.5106 -5.2194 -0.0373 -8.4199 25.4660 11.8544 -35.8726 0.4509 -0.1746 9.8358 -4388.4667 -662.3281 -358.3837 -59.3450 -37.6893 23.5824 9.3202 12.5212 -7.9877 -846.5145 -790.2954 -176.5513 -16.0484 -2.8338 10.7397 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 0 195.58409999999992 AuxInfo=1/0/N:12,13,10,6,7,4,5,11,9,14,8,1,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3/rA:29ClNNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s9;s10;s1s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.087724 0.000000 8.928478 2.862304 0.000000 6.925136 1.489682 2.454869 0.000000 6.901712 1.482123 2.462757 2.454529 0.000000 8.342631 2.484324 1.478246 1.539373 2.902660 0.000000 8.321716 2.472437 1.478211 2.889619 1.541409 2.450518 0.000000 4.657949 1.429988 4.280168 2.500177 2.496451 3.791322 3.784416 0.000000 4.128212 2.484696 5.224658 3.166148 3.786911 4.401844 4.862822 1.437165 0.000000 4.108925 2.484403 5.087109 3.589247 2.897152 4.894921 4.410403 1.424713 2.463563 0.000000 2.798117 3.767299 6.580796 4.481333 4.923439 5.794048 6.138939 2.457010 1.415591 2.808831 0.000000 5.315697 2.959030 5.170826 3.209284 4.368058 4.073680 5.031350 2.584200 1.518117 3.871156 2.529105 0.000000 2.801760 3.783248 6.480898 4.805012 4.291395 6.186004 5.794662 2.477387 2.861326 1.410743 2.452346 4.376158 0.000000 1.829826 4.257964 7.100574 5.139900 5.115057 6.538810 6.517146 2.828189 2.452182 2.417595 1.406775 3.829518 1.404670 0.000000 7.104188 2.144803 2.720855 1.114588 2.732614 2.171314 3.301862 2.937226 3.778379 3.676787 4.930672 4.083698 4.873463 5.372559 0.000000 6.625544 2.130681 3.413757 1.100568 3.406785 2.178362 3.884203 2.656500 2.800603 3.890992 4.058083 2.552656 4.889792 4.928833 1.791436 0.000000 6.588477 2.115822 3.417814 3.404285 1.104378 3.888512 2.175217 2.650157 3.902934 2.732784 4.858803 4.639128 3.993103 4.888318 3.742515 4.229961 0.000000 7.096538 2.160431 2.733131 2.759476 1.115813 3.329541 2.167846 2.954877 4.350524 2.994524 5.369297 5.096751 4.363501 5.365276 2.565598 3.763172 1.804052 0.000000 8.415089 2.764077 2.172679 2.166666 3.338770 1.118779 2.765069 3.976737 4.325119 5.229639 5.735830 3.686564 6.450286 6.638865 3.085192 2.466629 4.131547 4.037868 0.000000 9.042148 3.436794 2.116241 2.173144 3.888198 1.105396 3.400205 4.637496 5.139734 5.727429 6.491499 4.700304 6.975615 7.277002 2.466834 2.526237 4.924907 4.120788 1.803906 0.000000 9.011910 3.424207 2.116332 3.877419 2.171660 3.400399 1.105532 4.630410 5.813116 5.007627 7.018335 6.092251 6.374273 7.246398 4.094374 4.919759 2.525984 2.451224 3.775582 4.219521 0.000000 8.388992 2.748868 2.172659 3.322989 2.166402 2.763605 1.118242 3.965688 4.818179 4.744750 6.101796 4.779090 6.047103 6.612100 4.010727 4.131573 2.448262 3.080728 2.607816 3.775739 1.802707 0.000000 9.930922 3.847678 1.027197 3.375844 3.381815 2.104586 2.104177 5.274956 6.160337 6.095793 7.538331 5.966700 7.492067 8.101423 3.629318 4.238076 4.238360 3.635560 2.566665 2.410488 2.408305 2.567853 0.000000 4.959589 2.718786 4.846943 3.796494 2.565091 4.960368 4.094044 2.185244 3.458211 1.094183 3.902869 4.762250 2.158058 3.403632 3.689756 4.352802 2.355401 2.356931 5.441485 5.792027 4.481012 4.607295 5.825160 0.000000 2.914610 4.654278 7.384179 5.227544 5.893208 6.463290 7.008969 3.450892 2.174498 3.903527 1.095047 2.718120 3.437959 2.170648 5.744199 4.630884 5.843011 6.396686 6.283893 7.092728 7.936881 6.874556 8.302808 4.997568 0.000000 5.812032 3.358843 5.247758 3.106678 4.828462 3.960194 5.411047 3.140814 2.195830 4.429886 3.102403 1.108017 4.952445 4.391549 3.871689 2.159350 5.301562 5.421093 3.671850 4.339209 6.500052 5.284175 6.007221 5.277210 3.184014 0.000000 6.149798 2.605348 4.435387 2.901699 3.869425 3.408761 4.255707 2.728124 2.165243 4.104435 3.385297 1.104849 4.864519 4.557039 3.943289 2.493358 4.164921 4.743330 2.827322 4.145349 5.325494 3.857337 5.146897 4.830235 3.699916 1.784341 0.000000 5.241928 3.964748 6.169000 4.306294 5.307611 5.078442 5.945592 3.441614 2.168311 4.581934 2.653859 1.103719 4.835075 4.029462 5.185567 3.622874 5.435015 6.090047 4.556087 5.689414 6.988185 5.558481 6.919172 5.548497 2.430926 1.777767 1.795926 0.000000 2.939306 4.666021 7.210788 5.696037 4.932100 7.060865 6.459966 3.468629 3.955241 2.183475 3.444411 5.469575 1.093931 2.178430 5.634472 5.866100 4.533947 4.842165 7.397054 7.844856 6.899735 6.783525 8.213320 2.492034 4.340426 6.032896 5.936685 5.901699 0.000000 1.6691520 0.2744570 0.2467375 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= 174 174 174 174 174 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 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= 7021 NPrTT= 34791 LenC2= 6443 LenP2D= 21618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.62D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 173 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -996.608934088505 -996.679612675127 -0.070678586622 -996.859093632655 -0.179480957528 -996.855729139587 0.003364493068 -996.875316085357 -0.019586945770 -996.877353523022 -0.002037437666 -996.877386503794 -0.000032980771 -996.877390096099 -0.000003592305 -996.877437688207 -0.000047592107 -996.877437810467 -0.000000122260 -996.877437875074 -0.000000064607 -996.877438001909 -0.000000126836 -996.877438008078 -0.000000006169 -996.877438008812 -0.000000000734 -996.877438008844 -0.000000000032 -996.877438008850 -0.000000000006 -996.877438009 16 9.936991173713e+02 -4.300334399261e+03 1.330301245722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11878858e+00 4.43425296e-01 1.63910353e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047520990 -0.001260229 -0.000548291 -0.018335000 0.021821842 0.007731466 -0.001407083 -0.010451007 -0.005093721 -0.001698045 0.000741325 0.007334026 0.001618708 0.000763033 -0.005650966 -0.002057032 0.000553253 -0.010174031 -0.001764498 -0.006646715 0.006106095 0.014893769 -0.013224724 -0.001832034 -0.006625004 0.012189175 0.001426192 -0.002305018 -0.002262963 0.000973811 0.007875144 0.001941176 -0.000653152 -0.000345213 0.007072884 0.004356422 0.004139055 -0.013403503 -0.001333062 -0.031541196 -0.000259076 -0.000100793 -0.003941466 -0.008936041 -0.008982985 0.004962084 0.003594045 -0.001016521 0.004500643 0.001267216 0.003297297 -0.005411604 -0.013129438 -0.000392133 0.006762472 0.013747260 0.003529047 -0.003044028 -0.000598856 -0.006903867 -0.002775122 -0.005699073 0.003915540 0.006684751 0.011421276 0.008502624 -0.010991705 -0.002292026 -0.001232031 -0.004002653 -0.004072276 -0.000653821 0.002296552 0.004245999 0.001165976 -0.006989054 0.003729566 -0.003324323 -0.007873585 -0.000594816 0.000622547 0.005074490 0.003698079 -0.000142284 0.004778650 -0.003955385 -0.000927027 0.047520990 0.008935533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.897079565387 -996.897118582510 -0.000039017124 -996.897117773712 0.000000808798 -996.897070647558 0.000047126155 -996.897070753404 -0.000000105847 -996.897070765912 -0.000000012508 -996.897071081944 -0.000000316032 -996.897071089788 -0.000000007844 -996.897071090030 -0.000000000243 -996.897071090085 -0.000000000054 -996.897071090120 -0.000000000035 -996.897071090 11 9.928223222371e+02 -4.273332664561e+03 1.317301721892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -100.691000 -14.008725 -13.985958 -9.953013 -9.940954 -9.926656 -9.926445 -9.925131 -9.925004 -9.918526 -9.910697 -9.908583 -9.906193 -9.892970 -9.170036 -6.995694 -6.982062 -6.981865 -0.868106 -0.820819 -0.793974 -0.747721 -0.704535 -0.694007 -0.668437 -0.632129 -0.602821 -0.584318 -0.547140 -0.524816 -0.501680 -0.482133 -0.445171 -0.436276 -0.415919 -0.412478 -0.404797 -0.395856 -0.390174 -0.378597 -0.370542 -0.361405 -0.348146 -0.347686 -0.331660 -0.324756 -0.316087 -0.311763 -0.305279 -0.298725 -0.277165 -0.257964 -0.225804 -0.222498 -0.176027 -0.167068 -0.039699 -0.030515 -0.004666 0.053813 0.078881 0.087014 0.091812 0.093890 0.103777 0.116079 0.124513 0.128342 0.136736 0.141542 0.145916 0.156946 0.159975 0.167953 0.169211 0.178172 0.182168 0.186785 0.195888 0.197596 0.200644 0.211295 0.223205 0.231734 0.241599 0.257165 0.275590 0.284505 0.294168 0.301244 0.316812 0.322396 0.324588 0.332391 0.340919 0.350823 0.359330 0.368654 0.372715 0.379280 0.381852 0.398126 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2.846259 2.734852 2.735584 2.619655 2.792281 3.286940 2.684064 2.886771 2.765232 2.720001 2.820912 2.695071 2.765851 2.759308 2.944285 3.496484 2.947709 4.348088 16.519941 16.516075 16.580804 34.860647 57.409013 57.407236 57.411130 57.410357 57.407776 57.377697 57.395296 57.389507 57.396125 57.395038 57.383427 80.073580 80.070098 561.921396 9.928223222371D+02 PT1780.300S 2017-07-25T04:07:11.000+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 N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.014037 -0.227625 -0.264373 -0.368191 -0.354208 -0.438710 -0.437385 0.311120 0.388570 -0.342750 -0.393995 -0.820837 -0.227355 -0.182082 0.217149 0.209794 0.216070 0.200051 0.191619 0.216861 0.217958 0.188285 0.265468 0.244658 0.260259 0.231741 0.242567 0.220234 0.249146 0.00000 -9.92666 -9.92644 -9.92513 -9.92500 -9.91853 -9.91070 -9.90858 -9.90619 -9.89297 -9.17004 -6.99569 -6.98206 -6.98187 -0.86811 -0.82082 -0.79397 -0.74772 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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 -100.69100 -14.00872 -13.98596 -9.95301 -9.94095 -9.92666 -9.92644 -9.92513 -9.92500 -9.91853 -9.91070 -9.90858 -9.90619 -9.89297 -9.17004 -6.99569 -6.98206 -6.98187 -0.86811 -0.82082 -0.79397 -0.74772 -0.70453 -0.69401 -0.66844 -0.63213 -0.60282 -0.58432 -0.54714 -0.52482 -0.50168 -0.48213 -0.44517 -0.43628 -0.41592 -0.41248 -0.40480 -0.39586 -0.39017 -0.37860 -0.37054 -0.36141 -0.34815 -0.34769 -0.33166 -0.32476 -0.31609 -0.31176 -0.30528 -0.29873 -0.27717 -0.25796 -0.22580 -0.22250 -0.17603 -0.16707 -0.03970 -0.03051 -0.00467 0.05381 0.07888 0.08701 0.09181 0.09389 0.10378 0.11608 0.12451 0.12834 0.13674 0.14154 0.14592 0.15695 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 1.22403 0.97449 1.01050 1.08567 0.92830 1.78195 1.80314 1.80257 0.22898 0.22737 0.22800 0.65789 0.92728 0.91382 0.57635 0.97600 0.98927 1.15923 0.83099 0.81333 0.77723 0.92401 1.08855 1.04182 0.08549 0.24999 0.22476 1.15935 0.83107 0.83264 0.74729 0.93064 1.07466 1.04134 0.13924 0.29193 0.24744 1.17433 0.81414 0.73287 0.63663 0.87529 0.93355 0.82359 0.06644 0.17571 0.12183 1.17432 0.81419 0.73353 0.62377 0.87567 0.84279 0.91701 0.07021 0.13536 0.17189 1.17433 0.81424 0.73240 0.62289 0.86866 0.84624 0.91516 0.11902 0.13779 0.18674 1.17433 0.81420 0.72983 0.64348 0.86846 0.92230 0.83922 0.11381 0.19310 0.12940 1.17439 0.81396 0.76043 0.36553 0.82844 0.93053 0.80811 -0.09212 -0.07939 0.20802 1.17440 0.81395 0.75505 0.39512 0.90592 0.89327 0.77702 -0.12668 -0.13983 0.22111 1.17434 0.81406 0.74972 0.53599 0.91708 0.92204 0.78719 0.00673 0.15017 0.27665 1.17436 0.81401 0.74991 0.54381 0.91848 0.92239 0.78236 0.07133 0.14181 0.24129 1.17419 0.81430 0.72202 0.73980 0.93441 0.87659 0.92144 0.24694 0.17108 0.22734 1.17437 0.81407 0.75009 0.53953 0.91623 0.92676 0.77764 0.03598 0.07897 0.23438 1.17448 0.81399 0.74725 0.65083 0.73814 0.95467 0.84525 -0.04920 -0.01945 0.25349 0.51061 0.26845 0.51815 0.26137 0.51441 0.26124 0.51082 0.28972 0.51060 0.30007 0.51503 0.27280 0.51514 0.27278 0.51073 0.29741 0.50623 0.22237 0.51721 0.23606 0.51283 0.23252 0.50891 0.26649 0.50635 0.24619 0.51098 0.25891 0.51228 0.23765 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.079425 -0.195391 -0.295595 -0.354368 -0.358744 -0.417465 -0.428133 0.282095 0.330688 -0.333985 -0.359752 -0.828121 -0.248011 -0.109456 0.220939 0.220479 0.224342 0.199455 0.189331 0.212168 0.212084 0.191856 0.271396 0.246731 0.254652 0.224593 0.247461 0.230116 0.250062 0.00000 -1.67258406e+00 3.04640271e-01 1.08331617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2513 0.7743 0.2754 4.3300 -96.5331 -83.9039 -92.6308 -0.9786 -2.3277 -3.6688 -5.5105 7.1187 -1.6082 -0.9786 -2.3277 -3.6688 -187.7697 -5.5926 -10.7031 -14.1278 16.3512 9.2443 -35.5082 0.8775 -0.3158 8.0271 -4560.7596 -763.8655 -286.1915 10.7792 -60.0976 40.5429 67.0391 -4.8288 68.3547 -866.9124 -819.5784 -181.4431 -9.8723 -5.0973 11.7735 0 -996.8970711 5.924E-9 5.861E-5 -4.0969287,5.2925999,-1.1956712,-0.7276016,-1.7305677,-2.7276299 C01 [X(C11H15Cl1N2)] -1.6725841 0.3046403 0.1083316 @ 0.000155836 -0.000024932 -0.000007004 -0.000054017 -0.000061817 0.000038353 -0.000061501 0.000002610 -0.000039181 0.000042805 0.000024273 -0.000003423 0.000000580 -0.000055766 0.000006016 0.000034009 0.000108158 0.000032200 0.000040138 0.000009907 0.000096131 0.000157892 0.000029120 -0.000060866 -0.000130134 -0.000039093 0.000014123 -0.000093807 0.000017548 0.000014217 0.000131227 0.000042431 0.000012603 0.000066099 -0.000017448 -0.000044145 0.000096930 -0.000007860 -0.000032871 -0.000319028 0.000004989 0.000008486 0.000000637 0.000027407 0.000024579 -0.000020504 -0.000031244 0.000012548 -0.000024584 0.000009542 -0.000042288 -0.000004153 0.000062734 -0.000012752 -0.000017636 -0.000070471 -0.000022396 0.000013729 0.000002475 0.000032473 0.000014081 0.000026640 -0.000018874 -0.000015271 -0.000045129 -0.000065123 0.000019877 0.000008570 0.000006068 0.000002341 0.000009293 -0.000013945 -0.000015134 -0.000035819 0.000000748 0.000015941 0.000027347 0.000071081 -0.000013183 -0.000023730 -0.000000318 -0.000009850 -0.000016080 -0.000000026 -0.000013316 0.000016344 -0.000006415 195.58409999999992 AuxInfo=1/0/N:12,13,10,6,7,4,5,11,9,14,8,1,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3/rA:29ClNNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s9;s10;s1s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000100852 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.58409999999992 0 1 AuxInfo=1/0/N:12,13,10,6,7,4,5,11,9,14,8,1,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3/rA:29ClNNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s9;s10;s1s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20570.inp" -scrdir="/scratch/" chk=000100852-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 000100852 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000334 0.000072 0.029376 0.009159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.281022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.3115526987 178 408 178 56 56 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 0 195.58409999999992 AuxInfo=1/0/N:12,13,10,6,7,4,5,11,9,14,8,1,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3/rA:29ClNNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s9;s10;s1s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.087724 0.000000 8.928478 2.862303 0.000000 6.925137 1.489682 2.454868 0.000000 6.901713 1.482123 2.462757 2.454529 0.000000 8.342630 2.484323 1.478247 1.539373 2.902660 0.000000 8.321716 2.472438 1.478211 2.889618 1.541408 2.450518 0.000000 4.657949 1.429988 4.280168 2.500178 2.496452 3.791322 3.784416 0.000000 4.128212 2.484695 5.224658 3.166149 3.786911 4.401843 4.862822 1.437164 0.000000 4.108925 2.484403 5.087109 3.589247 2.897153 4.894921 4.410403 1.424713 2.463563 0.000000 2.798117 3.767299 6.580795 4.481334 4.923440 5.794048 6.138939 2.457010 1.415591 2.808831 0.000000 5.315697 2.959030 5.170826 3.209285 4.368057 4.073680 5.031349 2.584200 1.518118 3.871156 2.529105 0.000000 2.801760 3.783247 6.480897 4.805012 4.291395 6.186003 5.794662 2.477387 2.861325 1.410743 2.452346 4.376158 0.000000 1.829826 4.257963 7.100573 5.139900 5.115057 6.538809 6.517145 2.828188 2.452181 2.417595 1.406775 3.829517 1.404671 0.000000 7.104189 2.144804 2.720854 1.114588 2.732614 2.171314 3.301862 2.937227 3.778380 3.676787 4.930673 4.083698 4.873463 5.372559 0.000000 6.625544 2.130680 3.413757 1.100569 3.406785 2.178362 3.884203 2.656500 2.800602 3.890992 4.058082 2.552656 4.889791 4.928833 1.791437 0.000000 6.588477 2.115823 3.417815 3.404286 1.104378 3.888513 2.175218 2.650157 3.902934 2.732783 4.858803 4.639128 3.993102 4.888317 3.742515 4.229961 0.000000 7.096538 2.160431 2.733131 2.759476 1.115813 3.329541 2.167847 2.954877 4.350523 2.994524 5.369296 5.096751 4.363501 5.365275 2.565598 3.763172 1.804052 0.000000 8.415089 2.764077 2.172679 2.166666 3.338769 1.118779 2.765069 3.976738 4.325119 5.229640 5.735831 3.686564 6.450286 6.638865 3.085193 2.466629 4.131548 4.037868 0.000000 9.042148 3.436794 2.116241 2.173143 3.888197 1.105396 3.400205 4.637496 5.139734 5.727429 6.491499 4.700304 6.975615 7.277001 2.466834 2.526238 4.924908 4.120788 1.803906 0.000000 9.011909 3.424207 2.116332 3.877419 2.171660 3.400399 1.105532 4.630410 5.813115 5.007627 7.018334 6.092251 6.374272 7.246397 4.094374 4.919760 2.525984 2.451225 3.775583 4.219521 0.000000 8.388992 2.748868 2.172659 3.322990 2.166401 2.763604 1.118242 3.965689 4.818179 4.744750 6.101797 4.779089 6.047103 6.612099 4.010727 4.131573 2.448263 3.080729 2.607816 3.775739 1.802707 0.000000 9.930922 3.847678 1.027198 3.375844 3.381815 2.104587 2.104178 5.274957 6.160337 6.095794 7.538331 5.966700 7.492067 8.101423 3.629318 4.238076 4.238361 3.635561 2.566665 2.410487 2.408306 2.567853 0.000000 4.959589 2.718786 4.846942 3.796494 2.565091 4.960368 4.094044 2.185245 3.458211 1.094183 3.902869 4.762250 2.158058 3.403632 3.689757 4.352802 2.355401 2.356931 5.441485 5.792026 4.481011 4.607295 5.825160 0.000000 2.914610 4.654277 7.384178 5.227544 5.893208 6.463289 7.008969 3.450891 2.174498 3.903527 1.095047 2.718120 3.437960 2.170648 5.744199 4.630884 5.843011 6.396686 6.283893 7.092728 7.936880 6.874556 8.302808 4.997569 0.000000 5.812032 3.358842 5.247758 3.106679 4.828462 3.960193 5.411047 3.140814 2.195830 4.429886 3.102403 1.108017 4.952445 4.391549 3.871689 2.159350 5.301562 5.421093 3.671850 4.339209 6.500052 5.284175 6.007222 5.277210 3.184014 0.000000 6.149798 2.605348 4.435387 2.901700 3.869425 3.408761 4.255707 2.728124 2.165242 4.104435 3.385297 1.104848 4.864519 4.557038 3.943290 2.493358 4.164921 4.743329 2.827322 4.145349 5.325493 3.857337 5.146898 4.830234 3.699916 1.784341 0.000000 5.241928 3.964747 6.169000 4.306294 5.307611 5.078441 5.945591 3.441614 2.168311 4.581934 2.653859 1.103719 4.835075 4.029462 5.185568 3.622873 5.435015 6.090047 4.556087 5.689414 6.988184 5.558481 6.919171 5.548497 2.430926 1.777767 1.795925 0.000000 2.939306 4.666021 7.210788 5.696038 4.932101 7.060864 6.459967 3.468630 3.955241 2.183475 3.444411 5.469575 1.093931 2.178430 5.634473 5.866101 4.533948 4.842165 7.397055 7.844856 6.899735 6.783526 8.213321 2.492034 4.340427 6.032896 5.936685 5.901699 0.000000 C11H15ClN2 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 0 195.58409999999992 AuxInfo=1/0/N:12,13,10,6,7,4,5,11,9,14,8,1,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3/rA:29ClNNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s9;s10;s1s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6691522 0.2744570 0.2467375 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= 7021 NPrTT= 34791 LenC2= 6443 LenP2D= 21618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.62D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -996.662208133593 -996.725747700230 -0.063539566637 -996.887264292334 -0.161516592104 -996.884229949915 0.003034342419 -996.894204679714 -0.009974729799 -996.896912070114 -0.002707390400 -996.896943458288 -0.000031388174 -996.896947588263 -0.000004129975 -996.897015116455 -0.000067528192 -996.897014882820 0.000000233636 -996.897015291499 -0.000000408680 -996.897015442836 -0.000000151336 -996.897015446328 -0.000000003493 -996.897015446652 -0.000000000323 -996.897015446641 0.000000000011 -996.897015446657 -0.000000000016 -996.897015447 16 9.928226905782e+02 -4.273333132343e+03 1.317301873620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782506. 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= 15931 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= 7.59D-15 1.11D-09 XBig12= 3.59D+02 1.20D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 8.53D+01 1.71D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 5.43D-01 1.50D-01. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 6.66D-04 2.79D-03. 50 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 6.20D-08 2.49D-05. 5 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 4.70D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 1.44D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.663 2.034 135.944 0.215 -3.311 84.828 345.083 3.248 256.283 0.453 -14.172 138.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1525.700S 2017-07-25T04:13:56.000+02:00 -100.69100 -14.00871 -13.98595 -9.95301 -9.94095 -9.92665 -9.92644 -9.92512 -9.92500 -9.91853 -9.91069 -9.90858 -9.90619 -9.89297 -9.17004 -6.99569 -6.98206 -6.98187 -0.86810 -0.82081 -0.79397 -0.74772 -0.70454 -0.69401 -0.66843 -0.63213 -0.60282 -0.58432 -0.54714 -0.52481 -0.50167 -0.48212 -0.44516 -0.43628 -0.41591 -0.41248 -0.40479 -0.39585 -0.39017 -0.37860 -0.37054 -0.36141 -0.34815 -0.34769 -0.33166 -0.32476 -0.31609 -0.31176 -0.30528 -0.29872 -0.27717 -0.25796 -0.22580 -0.22250 -0.17603 -0.16707 -0.03970 -0.03051 -0.00466 0.05384 0.07888 0.08702 0.09182 0.09390 0.10378 0.11609 0.12452 0.12835 0.13676 0.14156 0.14592 0.15695 0.15998 0.16795 0.16922 0.17817 0.18218 0.18679 0.19590 0.19760 0.20066 0.21130 0.22321 0.23175 0.24161 0.25718 0.27561 0.28449 0.29418 0.30123 0.31683 0.32242 0.32461 0.33239 0.34098 0.35083 0.35938 0.36866 0.37272 0.37930 0.38185 0.39815 0.40487 0.40602 0.41776 0.42268 0.42812 0.44614 0.45548 0.47047 0.47951 0.49257 0.50617 0.52410 0.52626 0.54155 0.57847 0.59253 0.61681 0.62624 0.64168 0.64889 0.67672 0.70005 0.71442 0.73557 0.76915 0.79473 0.80369 0.83421 0.85261 0.89133 0.89454 0.90717 0.91812 0.93842 0.96483 0.98394 0.99750 1.01096 1.02118 1.03685 1.05741 1.08646 1.11008 1.11698 1.12485 1.13571 1.15527 1.18644 1.21118 1.22013 1.22708 1.26839 1.31940 1.33162 1.43215 1.45592 1.49308 1.58662 5.88706 5.91873 5.92226 8.82045 22.29444 22.50852 22.53670 22.56315 22.58667 22.62271 22.63462 22.65618 22.67296 22.70702 22.78874 31.48785 31.58627 217.72227 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.079448 -0.195428 -0.295675 -0.354057 -0.358912 -0.417492 -0.427829 0.282169 0.330750 -0.334031 -0.359741 -0.828198 -0.248063 -0.109410 0.220834 0.220431 0.224338 0.199434 0.189299 0.212160 0.212044 0.191754 0.271388 0.246749 0.254647 0.224608 0.247478 0.230126 0.250076 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 Cl N N C C C C C C C C C C C -0.079448 -0.195428 -0.024288 0.087209 0.064860 -0.016033 -0.024031 0.282169 0.330750 -0.087282 -0.105094 -0.125986 0.002012 -0.109410 0.00000 1.67838899e+00 2.31946428e-01 -1.77729831e-01 2.10662510e+02 2.03365267e+00 1.35944327e+02 2.14846433e-01 -3.31138201e+00 8.48282101e+01 -8.1768 -0.0030 -0.0026 -0.0013 3.6646 11.2098 48.9356 79.0887 83.8110 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 48.9263 79.0490 83.7979 164.0796 191.0126 209.7809 214.0092 245.8080 250.1238 280.5962 317.4399 363.8095 388.6874 410.8537 451.6552 459.5996 477.2795 516.8474 545.3302 551.7271 637.4951 680.9796 703.5685 717.7241 809.6586 833.1752 849.8553 867.8273 875.7522 921.1142 932.7506 939.2831 991.7116 1041.8544 1044.5029 1051.3409 1064.3711 1091.6382 1097.3122 1115.6973 1141.9367 1166.9480 1195.4162 1198.1609 1231.1067 1235.5734 1272.9600 1281.9394 1322.8027 1337.5278 1345.2046 1361.0606 1374.3734 1386.1961 1391.0535 1396.0064 1445.2523 1453.3792 1456.2569 1457.4322 1466.3701 1466.8765 1483.1923 1489.5588 1572.7425 1598.0836 2866.6878 2874.8553 2902.2088 2918.6757 2968.0645 3038.5644 3042.4853 3047.5936 3054.5203 3084.7462 3094.0180 3147.7529 3148.7435 3170.8729 3464.9872 5.4456 3.5583 4.0404 5.6136 2.6582 1.4092 2.3263 7.0008 2.5777 2.0772 2.8593 4.2315 2.1819 5.6626 2.9241 2.9935 2.8608 2.1035 3.6276 3.5974 4.2401 1.8013 3.5037 3.5876 1.4796 4.6608 1.4986 3.5369 1.3387 1.9857 2.3377 1.7425 1.5237 1.8195 1.9540 1.7177 1.8006 1.9219 2.2280 2.4308 2.0503 3.3913 1.9720 1.1094 1.5066 1.5178 1.3715 1.2933 1.2530 1.3399 1.8453 2.8051 1.8815 1.4425 1.5031 2.3454 1.3418 1.0930 1.0875 1.1558 1.1083 1.0673 2.3566 1.1101 7.4245 6.3666 1.0709 1.0696 1.0683 1.0714 1.0392 1.0898 1.0910 1.0934 1.0914 1.0995 1.0892 1.0899 1.0896 1.0967 1.0754 0.0077 0.0131 0.0167 0.0890 0.0571 0.0365 0.0628 0.2492 0.0950 0.0964 0.1698 0.3300 0.1942 0.5632 0.3514 0.3725 0.3840 0.3311 0.6356 0.6452 1.0153 0.4922 1.0219 1.0889 0.5715 1.9063 0.6377 1.5694 0.6049 0.9927 1.1983 0.9057 0.8829 1.1636 1.2560 1.1186 1.2019 1.3494 1.5806 1.7828 1.5752 2.7209 1.6603 0.9383 1.3454 1.3652 1.3094 1.2522 1.2918 1.4124 1.9674 3.0617 2.0939 1.6331 1.7137 2.6931 1.6513 1.3603 1.3588 1.4465 1.4040 1.3531 3.0544 1.4512 10.8202 9.5798 5.1851 5.2083 5.3016 5.3774 5.3936 5.9281 5.9503 5.9836 5.9996 6.1644 6.1434 6.3628 6.3651 6.4966 7.6073 0.0289 0.5352 0.6681 0.2772 3.0399 0.2796 2.4451 0.3561 6.8468 3.3569 4.6208 1.2129 8.3758 17.8837 6.0125 2.9729 17.0406 52.2313 3.1163 13.8721 48.9401 60.5748 2.9402 1.1832 43.0063 35.0018 0.8954 14.8941 15.6771 2.8989 8.7888 4.0198 10.4680 13.8851 25.7511 3.0955 3.9625 3.2890 26.6050 20.7509 34.7263 17.8849 34.7655 8.0840 81.4435 11.9499 4.8827 7.3427 34.7956 4.9373 17.0262 12.4041 16.4619 0.8641 21.5865 16.6719 2.2641 25.6989 7.1459 29.8344 8.2683 18.7403 123.1248 55.0641 0.7946 8.4479 75.5139 93.6016 79.0393 103.0653 34.4820 50.7909 55.0595 20.5368 29.5993 19.4945 14.0211 11.8674 1.6118 6.1396 1.0657 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 0.20 0.01 0.04 -0.15 -0.03 -0.05 0.22 -0.10 -0.02 -0.03 0.02 0.04 -0.11 -0.03 -0.04 0.18 0.09 0.02 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