Gaussian 09 GINC-KIMIK2132 CBGUSER 000032911 EM64L-G09RevD.01 30-Apr-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 198.9969999999999 0 1 AuxInfo=1/0/N:9,8,7,11,12,10,1,2,3,6,5,4/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:20ClClNN2N2N2CCCC3C3C3HHHHHHHH/rB:;;;;;s3;s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30109.inp" -scrdir="/scratch/" chk=000032911.chk nprocshared=8 mem=31GB #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 000032911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 12 7 10 17 10 12 10 11 11 12 8 13 14 9 15 16 18 19 20 1.7081 1.7081 1.458 1.3778 1.0134 1.3583 1.3427 1.3583 1.3428 1.3427 1.3428 1.5266 1.0965 1.0966 1.5209 1.0966 1.0966 1.0948 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 10 11 3 3 3 8 8 13 7 7 7 9 9 15 8 8 8 18 18 19 3 3 4 1 1 5 2 2 4 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 17 17 12 11 12 8 13 14 13 14 14 9 15 16 15 16 16 18 19 20 19 20 20 4 5 5 5 6 6 4 6 6 123.2235 119.3976 117.3786 114.6461 114.6388 113.3636 110.308 109.6442 109.6133 109.6529 109.4893 108.0976 111.3519 109.9313 109.9217 109.319 109.4036 106.8027 110.9948 111.0084 110.238 108.3299 108.0825 108.0818 117.9651 117.9561 124.0789 116.6877 116.676 126.6363 116.6931 116.6705 126.6364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 17 17 17 7 7 17 17 12 12 10 10 11 11 10 10 12 12 11 11 3 3 3 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 12 12 10 10 11 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 13 14 8 13 14 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 9 15 16 9 15 16 9 15 16 18 19 20 18 19 20 18 19 20 178.5847 -60.5601 57.9523 -1.6108 119.2445 -122.2431 179.9989 0.0063 0.1906 -179.802 179.9901 -0.0178 -179.991 0.0266 -179.992 0.0159 179.9773 -0.0224 -179.9707 0.0289 179.9863 -0.0312 -179.1273 -57.8221 59.4674 60.0226 -178.6722 -61.3827 -58.4206 62.8845 -179.826 -60.2174 60.3274 -179.9411 178.1209 -61.3342 58.3973 61.4894 -177.9658 -58.2343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4091 LenP2D= 13512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.46D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00490 0.00924 0.01330 0.01985 0.02140 0.02274 0.02405 0.02449 0.02449 0.02452 0.03726 0.04394 0.04946 0.05456 0.05586 0.05599 0.08178 0.09199 0.12071 0.12671 0.15696 0.16000 0.16008 0.16044 0.17217 0.21897 0.21991 0.22047 0.25000 0.25000 0.25000 0.25083 0.25226 0.29482 0.29977 0.32039 0.34058 0.34059 0.34075 0.34154 0.34272 0.34293 0.34423 0.34934 0.37362 0.45410 0.49013 0.50471 0.50924 0.54055 0.55165 0.56629 0.59331 RFO step: Lambda=-2.63526205D-06. 1 2 3 0.00166624 0.00000167 0.00000000 0.00000112 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.41031 3.40869 2.79072 2.56087 1.93307 2.62684 2.53208 2.61896 2.53986 2.56638 2.57426 2.91105 2.09186 2.09114 2.91598 2.09491 2.09523 2.08958 2.08954 2.08645 2.16598 2.09244 2.02475 1.99195 1.98730 1.96521 1.92735 1.90710 1.90534 1.93113 1.93212 1.85938 1.94557 1.90974 1.90993 1.91402 1.91326 1.86975 1.93939 1.93948 1.93712 1.88159 1.88190 1.88188 2.04667 2.07256 2.16395 2.02963 2.02199 2.23157 2.03528 2.02153 2.22638 3.12228 -1.03293 0.99424 -0.02424 2.10373 -2.15228 3.13993 -0.00190 0.00309 -3.13874 3.14140 0.00007 -3.14152 -0.00077 -3.14048 0.00085 3.14145 -0.00130 3.14116 0.00072 3.14118 0.00043 3.13664 -1.02641 1.01733 1.02290 -3.14015 -1.09641 -1.03437 1.08577 3.12951 -1.04621 1.04897 -3.14019 3.11933 -1.06867 1.02535 1.07116 -3.11684 -1.02282 0.00024 0.00016 0.00003 -0.00014 -0.00014 -0.00025 -0.00057 -0.00055 -0.00043 -0.00029 0.00010 -0.00006 -0.00015 -0.00012 -0.00010 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00019 -0.00004 0.00023 0.00013 0.00027 -0.00010 0.00002 0.00000 0.00001 -0.00003 -0.00005 0.00006 -0.00002 0.00005 0.00006 -0.00003 -0.00003 -0.00003 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00011 0.00007 -0.00018 0.00007 0.00002 -0.00009 0.00013 -0.00010 -0.00003 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00004 0.00005 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00004 0.00002 0.00005 0.00003 0.00117 0.00112 0.00005 -0.00005 -0.00007 0.00041 -0.00051 0.00018 -0.00039 -0.00012 0.00003 -0.00032 -0.00011 -0.00011 -0.00018 -0.00019 -0.00018 -0.00014 -0.00015 -0.00014 0.00003 -0.00021 0.00018 -0.00010 -0.00007 -0.00053 0.00007 -0.00013 -0.00016 0.00007 0.00004 0.00012 -0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00009 -0.00006 -0.00006 -0.00001 0.00005 0.00004 0.00003 0.00018 0.00008 -0.00026 -0.00028 -0.00020 0.00048 -0.00020 -0.00028 0.00048 0.00004 0.00008 0.00006 0.00008 0.00012 0.00009 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00006 -0.00003 0.00004 0.00003 0.00006 -0.00005 -0.00008 0.00003 -0.00007 0.00002 -0.00049 -0.00055 -0.00048 -0.00042 -0.00047 -0.00040 -0.00063 -0.00068 -0.00061 -0.00005 -0.00006 -0.00006 0.00001 0.00000 0.00000 -0.00009 -0.00011 -0.00010 0.00029 0.00007 0.00011 -0.00036 -0.00024 -0.00069 -0.00073 -0.00115 -0.00055 -0.00042 0.00023 0.00005 -0.00035 -0.00026 -0.00017 -0.00019 -0.00017 -0.00024 -0.00024 -0.00021 -0.00090 -0.00028 0.00118 0.00057 0.00101 0.00000 -0.00016 0.00010 0.00007 -0.00030 -0.00049 0.00082 0.00003 0.00058 0.00075 -0.00040 -0.00034 -0.00064 0.00033 0.00019 -0.00034 0.00013 -0.00013 -0.00020 0.00036 0.00033 -0.00069 0.00046 0.00013 -0.00059 0.00062 -0.00033 -0.00029 -0.00032 -0.00074 0.00034 0.00040 -0.00001 0.00107 0.00056 0.00080 -0.00014 0.00011 -0.00055 -0.00081 -0.00109 0.00160 -0.00093 -0.00066 -0.00150 0.00172 0.00212 -0.00110 0.00192 -0.00075 0.00249 0.00240 0.00239 0.00267 0.00258 0.00257 0.00215 0.00206 0.00205 -0.00145 -0.00094 -0.00128 -0.00193 -0.00142 -0.00177 -0.00072 -0.00020 -0.00055 0.00146 0.00118 0.00016 -0.00040 -0.00030 -0.00028 -0.00124 -0.00097 -0.00094 -0.00054 0.00026 -0.00027 -0.00047 -0.00037 -0.00035 -0.00038 -0.00035 -0.00038 -0.00038 -0.00035 -0.00087 -0.00049 0.00136 0.00046 0.00094 -0.00053 -0.00009 -0.00003 -0.00009 -0.00024 -0.00045 0.00094 0.00002 0.00055 0.00071 -0.00042 -0.00032 -0.00056 0.00027 0.00013 -0.00034 0.00019 -0.00008 -0.00016 0.00054 0.00041 -0.00095 0.00018 -0.00007 -0.00011 0.00042 -0.00060 0.00018 -0.00028 -0.00066 0.00040 0.00048 0.00010 0.00116 0.00059 0.00082 -0.00014 0.00009 -0.00056 -0.00081 -0.00103 0.00157 -0.00088 -0.00063 -0.00145 0.00168 0.00204 -0.00107 0.00185 -0.00073 0.00200 0.00185 0.00191 0.00226 0.00211 0.00217 0.00153 0.00138 0.00144 -0.00150 -0.00100 -0.00134 -0.00192 -0.00142 -0.00177 -0.00081 -0.00031 -0.00066 3.41176 3.40988 2.79088 2.56047 1.93277 2.62656 2.53084 2.61799 2.53892 2.56584 2.57452 2.91079 2.09140 2.09076 2.91563 2.09453 2.09488 2.08920 2.08916 2.08610 2.16511 2.09195 2.02611 1.99242 1.98824 1.96468 1.92725 1.90707 1.90525 1.93089 1.93167 1.86032 1.94559 1.91029 1.91064 1.91360 1.91294 1.86919 1.93966 1.93961 1.93677 1.88178 1.88182 1.88172 2.04721 2.07297 2.16300 2.02981 2.02191 2.23146 2.03569 2.02092 2.22657 3.12200 -1.03359 0.99464 -0.02376 2.10383 -2.15112 3.14052 -0.00108 0.00296 -3.13865 3.14084 -0.00074 3.14064 0.00080 -3.14136 0.00022 3.14000 0.00037 -3.13999 -0.00035 -3.14016 -0.00030 3.13864 -1.02455 1.01925 1.02516 -3.13804 -1.09423 -1.03284 1.08715 3.13095 -1.04770 1.04798 -3.14153 3.11741 -1.07009 1.02358 1.07035 -3.11715 -1.02348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000572 0.000128 0.004692 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.670370e-06 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 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 12 7 10 17 10 12 10 11 11 12 8 13 14 9 15 16 18 19 20 1.8047 1.8038 1.4768 1.3552 1.0229 1.3901 1.3399 1.3859 1.344 1.3581 1.3622 1.5405 1.107 1.1066 1.5431 1.1086 1.1087 1.1058 1.1057 1.1041 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 7 10 10 10 11 3 3 3 8 8 13 7 7 7 9 9 15 8 8 8 18 18 19 3 3 4 1 1 5 2 2 4 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 17 17 12 11 12 8 13 14 13 14 14 9 15 16 15 16 16 18 19 20 19 20 20 4 5 5 5 6 6 4 6 6 124.1015 119.888 116.0099 114.1305 113.8639 112.5983 110.4289 109.2688 109.1677 110.6457 110.7022 106.5347 111.4731 109.42 109.431 109.6655 109.6216 107.1286 111.1189 111.1241 110.9886 107.8072 107.8248 107.8238 117.2658 118.749 123.9852 116.2891 115.8513 127.8596 116.6127 115.8249 127.5624 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0001|-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|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 10 10 10 17 17 17 7 7 17 17 12 12 10 10 11 11 10 10 12 12 11 11 3 3 3 13 13 13 14 14 14 7 7 7 15 15 15 16 16 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 12 12 10 10 11 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 13 14 8 13 14 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 9 15 16 9 15 16 9 15 16 18 19 20 18 19 20 18 19 178.8935 -59.1827 56.9656 -1.3889 120.5349 -123.3168 179.9048 -0.109 0.1772 -179.8365 179.9892 0.0038 180.0042 -0.044 -179.9363 0.0489 179.9919 -0.0747 -180.0249 0.0414 -180.0234 0.0245 179.7162 -58.8089 58.289 58.6078 -179.9173 -62.8194 -59.2652 62.2098 179.3076 -59.9432 60.1017 -179.9196 178.7246 -61.2305 58.7482 61.3731 -178.582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9969999999999 AuxInfo=1/0/N:9,8,7,11,12,10,1,2,3,6,5,4/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:20ClClNN2N2N2CCCC3C3C3HHHHHHHH/rB:;;;;;s3;s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.202341 0.000000 4.948318 4.948332 0.000000 4.389067 2.604015 2.344916 0.000000 2.604063 4.389127 2.344853 2.399526 0.000000 2.603806 2.603769 4.092781 2.399497 2.399592 0.000000 5.195343 6.299424 1.458045 3.710822 2.813571 5.041396 0.000000 6.720538 7.369498 2.449824 4.777283 4.313277 6.439631 1.526649 0.000000 7.366718 8.745938 3.799887 6.142038 5.241552 7.543976 2.516821 1.520858 0.000000 3.845066 3.845014 1.377843 1.358291 1.358347 2.714938 2.495153 3.768428 4.999698 0.000000 1.708095 3.819931 3.537894 2.680972 1.342844 1.342724 4.155240 5.647113 6.576427 2.273590 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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 0.74384 1.22400 0.97484 1.00906 1.10246 0.89004 1.80362 1.78382 1.80103 0.22642 0.22797 0.22734 0.94400 0.69175 0.90258 0.91606 0.51991 0.92648 0.74384 1.22400 0.97481 1.00918 1.10189 0.89193 1.79293 1.79447 1.80107 0.22724 0.22716 0.22734 0.80807 0.82728 0.90305 0.69999 0.73405 0.92721 1.15911 0.83119 0.82509 0.70224 0.95420 0.99154 1.17763 0.08631 0.15305 0.45545 1.15966 0.83040 0.88385 0.70329 0.92330 1.13630 0.90595 -0.12408 0.28025 0.29318 1.15965 0.83039 0.88415 0.70310 1.04174 1.02163 0.90599 0.06351 0.07506 0.29963 1.15969 0.83036 0.88847 0.69339 1.13122 0.92755 0.90281 0.20617 -0.13584 0.28617 1.17428 0.81427 0.73706 0.59821 0.80918 0.87252 0.97195 0.02201 0.07843 0.22207 1.17423 0.81426 0.72328 0.61215 0.86075 0.89153 0.93286 0.06546 0.15524 0.19967 1.17420 0.81436 0.72619 0.67301 0.89283 0.90377 0.93072 0.16505 0.17920 0.21540 1.17437 0.81432 0.78816 0.20168 0.88614 0.88294 0.79297 -0.02785 0.18624 0.18583 1.17432 0.81424 0.78363 0.45036 0.90739 0.87224 0.80504 0.24743 0.01124 0.21954 1.17432 0.81424 0.78229 0.45093 0.88726 0.88961 0.80799 0.13877 0.12948 0.22000 0.51593 0.24974 0.51555 0.24989 0.51766 0.26499 0.51780 0.26509 0.49300 0.17043 0.51416 0.26839 0.51418 0.26816 0.51454 0.25772 -5.0440 -1.0763 0.0197 5.1576 -82.8308 -87.9841 -82.8823 2.1628 -0.0008 -0.0385 1.7350 -3.4184 1.6834 2.1628 -0.0008 -0.0385 -130.4538 -16.4861 0.3845 -30.2271 -18.2344 0.2849 -21.8783 -4.4846 0.1193 0.0868 -3688.0821 -1273.7651 -102.4894 15.8421 0.9623 55.6593 -0.4876 0.2471 -0.1590 -814.3471 -627.5325 -230.9733 0.1783 -0.0305 7.0362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9969999999999 AuxInfo=1/0/N:9,8,7,11,12,10,1,2,3,6,5,4/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:20ClClNN2N2N2CCCC3C3C3HHHHHHHH/rB:;;;;;s3;s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.373547 0.000000 5.043982 5.029327 0.000000 4.512293 2.685978 2.344076 0.000000 2.685470 4.517193 2.358769 2.450859 0.000000 2.690437 2.692626 4.100222 2.424166 2.427190 0.000000 5.316674 6.414368 1.476784 3.741138 2.849722 5.086925 0.000000 6.856296 7.467613 2.478312 4.797939 4.360944 6.487052 1.540464 0.000000 7.526286 8.878890 3.849696 6.193178 5.312452 7.625120 2.548411 1.543071 0.000000 3.954399 3.959767 1.355157 1.390063 1.385896 2.745156 2.502282 3.778726 5.036338 0.000000 1.804656 3.925303 3.536511 2.707744 1.344036 1.358069 4.190647 5.690640 6.652510 2.287860 0.000000 3.927440 1.803803 3.526919 1.339922 2.713532 1.362240 4.793419 6.004908 7.320273 2.291412 2.263151 0.000000 5.034621 6.686878 2.117830 4.103159 2.828547 5.125863 1.106967 2.191096 2.795275 2.814142 4.116139 5.009078 0.000000 4.996867 6.675964 2.116254 4.094158 2.796950 5.101149 1.106582 2.191524 2.801209 2.798637 4.084780 4.993387 1.774015 0.000000 7.299877 7.453100 2.718071 4.861899 4.753799 6.711795 2.176599 1.108579 2.182053 4.013661 6.033394 6.110807 3.101485 2.539007 0.000000 7.325709 7.455920 2.714187 4.863043 4.770809 6.726776 2.176866 1.108747 2.181614 4.020093 6.052571 6.118021 2.542642 3.101866 1.783892 0.000000 5.933312 5.011423 1.022937 2.460967 3.264677 4.633090 2.175508 2.585015 4.108904 2.024513 4.311873 3.786279 2.889855 2.901590 2.575437 2.553807 0.000000 7.382661 9.123851 4.175236 6.461684 5.350862 7.702617 2.813318 2.198480 1.105758 5.243088 6.657745 7.510972 2.605648 3.162501 3.108685 2.544825 4.557285 0.000000 7.359465 9.123082 4.179079 6.462301 5.337824 7.691562 2.814647 2.198530 1.105737 5.239845 6.642505 7.506814 3.155919 2.613770 2.544547 3.108435 4.570265 1.786948 0.000000 8.615164 9.662300 4.666212 6.993304 6.337168 8.593746 3.512183 2.195581 1.104099 5.934583 7.681050 8.187862 3.811030 3.816287 2.525738 2.524227 4.730744 1.785824 1.785796 0.000000 0.8756733 0.3550085 0.2538204 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= 144 144 144 144 144 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4068 LenP2D= 13379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.61D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 144 144 144 144 144 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1371.52586695735 -1371.52252831049 0.003338646862 -1371.76917296121 -0.246644650716 -1371.76219073381 0.006982227399 -1371.78809617400 -0.025905440187 -1371.79227606728 -0.004179893280 -1371.79243554349 -0.000159476215 -1371.79248177064 -0.000046227147 -1371.79252359503 -0.000041824393 -1371.79252351834 0.000000076695 -1371.79252374796 -0.000000229620 -1371.79252387048 -0.000000122526 -1371.79252390531 -0.000000034825 -1371.79252390557 -0.000000000261 -1371.79252390560 -0.000000000034 -1371.79252390562 -0.000000000017 -1371.79252391 16 1.367948435638e+03 -4.928782112346e+03 1.343807756946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 4160749568 MDV= 4093048533 LenX= 4093048533 LenY= 4093024988 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98446557e+00 -4.23435232e-01 7.74478339e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010169665 0.043200643 -0.000061726 0.032645844 -0.030018879 -0.000178960 0.022233298 0.005906702 -0.000181222 0.007932214 -0.016356125 -0.000074844 -0.003220617 0.017406408 0.000020653 0.015226898 0.006492282 -0.000102054 -0.003353535 -0.001570677 -0.000459382 0.001694643 -0.002136633 0.000063295 -0.003949532 0.000152391 0.000204573 -0.033236462 -0.009337507 0.000266181 -0.015966634 -0.022770893 0.000066516 -0.027411647 0.006399487 0.000200696 0.001027676 0.005894710 0.003834077 0.001434181 0.005770462 -0.003383115 0.000777176 -0.004577940 -0.006360977 0.000379602 -0.004733276 0.006303971 0.001517110 -0.007588567 -0.000008849 -0.000847839 0.004699630 0.005074525 -0.000637854 0.004766248 -0.005122551 -0.006414189 -0.001598464 -0.000100807 0.043200643 0.011973324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1371.80337084734 -1371.80344953238 -0.000078685045 -1371.80343560673 0.000013925647 -1371.80345999557 -0.000024388833 -1371.80346128622 -0.000001290648 -1371.80346141046 -0.000000124248 -1371.80346143213 -0.000000021670 -1371.80346143266 -0.000000000525 -1371.80346143305 -0.000000000392 -1371.80346143308 -0.000000000025 -1371.80346143307 0.000000000009 -1371.80346143 11 1.367234619012e+03 -4.897433885514e+03 1.328584219650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 4160749568 MDV= 4093048533 LenX= 4093048533 LenY= 4093024988 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -100.720196 -100.720021 -14.062807 -14.041294 -14.040108 -14.039453 -10.049251 -10.049010 -10.047316 -9.957370 -9.925241 -9.905944 -9.199217 -9.199034 -7.025288 -7.025126 -7.011796 -7.011589 -7.009999 -7.009826 -0.991209 -0.913925 -0.879913 -0.843887 -0.784483 -0.781977 -0.736724 -0.661546 -0.626087 -0.604472 -0.570908 -0.539112 -0.515731 -0.459837 -0.453812 -0.439596 -0.437255 -0.403502 -0.387434 -0.385006 -0.357508 -0.347051 -0.346225 -0.339176 -0.324952 -0.314565 -0.288128 -0.281206 -0.279533 -0.272563 -0.248199 -0.245362 -0.239789 -0.100666 -0.083043 -0.039976 -0.007364 0.036810 0.041358 0.067590 0.088029 0.103643 0.106331 0.135717 0.136579 0.155390 0.159331 0.166650 0.179044 0.188469 0.195624 0.205925 0.208029 0.226588 0.250707 0.257404 0.257769 0.273562 0.273937 0.287985 0.300136 0.307443 0.317773 0.323586 0.332757 0.338134 0.363862 0.386891 0.390141 0.395381 0.420850 0.443708 0.468959 0.517331 0.527727 0.547970 0.549857 0.555545 0.580327 0.595503 0.607006 0.610689 0.674773 0.678601 0.687495 0.698397 0.707481 0.715798 0.717223 0.739068 0.769604 0.776340 0.808477 0.840094 0.875441 0.924145 0.953445 0.977114 0.994615 1.022747 1.058234 1.075670 1.081163 1.099413 1.127217 1.136853 1.206597 1.280200 1.324871 1.380445 1.425098 1.436459 5.854405 5.866668 5.874556 5.884717 5.888809 5.895210 8.754335 8.871791 22.357641 22.397770 22.403678 22.492604 22.581239 22.625775 31.436279 31.461929 31.484422 31.501436 217.649612 217.785943 137.016759 137.016769 22.045078 22.045109 22.044983 22.045164 15.956928 15.956970 15.957081 15.958897 15.958286 15.957665 21.398063 21.398047 20.478370 20.478340 20.496894 20.496943 20.498899 20.498897 1.818993 1.959086 2.149759 2.102666 2.773656 2.879115 1.477984 1.661454 2.058078 2.027125 1.472026 1.603749 1.811916 1.051137 1.514515 1.061900 2.052374 2.199400 1.147462 1.129428 1.574050 1.327417 1.469891 2.001564 1.214408 1.099362 2.346008 2.427715 2.331799 2.248022 2.058026 2.080284 1.782798 2.005923 2.007372 3.119332 2.935166 2.369707 1.356376 1.114403 1.123427 1.182457 1.350071 1.978798 1.277562 1.779514 0.834236 1.535022 1.834302 1.887374 1.453687 1.572960 1.123136 1.394245 1.610425 1.277509 1.495411 1.857905 1.408416 1.378367 1.525926 1.146787 1.809019 1.697517 1.428299 2.108229 2.673804 2.433245 1.331957 2.862438 2.804494 2.730816 3.536807 3.913887 2.114230 2.095077 2.423299 2.618574 2.768509 2.398355 2.281312 2.166438 2.838972 2.533345 2.340007 3.114332 2.880014 2.732320 2.944904 2.355189 2.730420 2.536988 2.619273 3.006132 2.577768 2.997806 3.049261 2.750839 3.013735 2.460166 2.598090 2.643932 2.688839 2.577936 3.921800 2.910612 2.724075 3.553169 3.749196 3.566236 3.873485 4.062062 16.517669 16.516192 16.515849 16.579427 16.517832 16.580040 34.837220 34.905912 57.394511 57.400261 57.400678 57.411699 57.397270 57.375289 80.072955 80.072597 80.072709 80.069810 561.873389 562.022791 1.367234619012D+03 PT428.800S 2017-04-30T18:09:03.000+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 Cl Cl N N N N C C C C C C H H H H H H H H 0.084761 0.084479 -0.335820 0.007902 0.015140 0.110003 -0.299987 -0.429428 -0.674728 0.115194 -0.285424 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0.77634 0.80848 0.84009 0.87544 0.92414 0.95345 0.97711 0.99461 1.02275 1.05823 1.07567 1.08116 1.09941 1.12722 1.13685 1.20660 1.28020 1.32487 1.38044 1.42510 1.43646 5.85440 5.86667 5.87456 5.88472 5.88881 5.89521 8.75434 8.87179 22.35764 22.39777 22.40368 22.49260 22.58124 22.62577 31.43628 31.46193 31.48442 31.50144 217.64961 217.78594 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 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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 0.74386 1.22397 0.97514 1.00945 1.10127 0.90328 1.80299 1.78265 1.80137 0.22688 0.22866 0.22766 0.93110 0.66905 0.90276 0.93023 0.56429 0.94918 0.74386 1.22397 0.97511 1.00954 1.10098 0.90426 1.79208 1.79351 1.80141 0.22781 0.22772 0.22766 0.79084 0.80899 0.90339 0.73191 0.75941 0.94950 1.15912 0.83117 0.82655 0.70545 0.95992 0.99279 1.16696 0.08057 0.15993 0.44536 1.15972 0.83035 0.88662 0.71951 0.91968 1.11708 0.90580 -0.11706 0.27608 0.29821 1.15971 0.83035 0.88694 0.72125 1.03436 1.00422 0.90659 0.05311 0.08437 0.30400 1.15976 0.83031 0.89153 0.71685 1.11949 0.91097 0.90271 0.20670 -0.13992 0.29233 1.17433 0.81428 0.73614 0.61580 0.79681 0.86579 0.96869 0.02500 0.08130 0.22294 1.17428 0.81428 0.72191 0.62877 0.85071 0.88365 0.92738 0.06581 0.15499 0.19357 1.17424 0.81439 0.72451 0.68661 0.88341 0.89724 0.92481 0.16526 0.18296 0.21689 1.17442 0.81431 0.78906 0.21916 0.88376 0.86877 0.78845 -0.02454 0.17064 0.18863 1.17443 0.81426 0.77657 0.49193 0.89341 0.84095 0.78936 0.23507 0.01354 0.21838 1.17443 0.81426 0.77527 0.49239 0.86641 0.86548 0.79244 0.13265 0.12554 0.21839 0.51094 0.25094 0.51085 0.24978 0.51252 0.27261 0.51258 0.27427 0.48734 0.16982 0.50972 0.27346 0.50972 0.27323 0.51035 0.26216 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl N N N N C C C C C C H H H H H H H H 0.026206 0.028041 -0.327818 0.003998 0.015113 0.109277 -0.301068 -0.415335 -0.670303 0.127334 -0.247901 -0.257254 0.238113 0.239367 0.214870 0.213152 0.342850 0.216820 0.217050 0.227488 0.00000 -2.35594192e+00 -4.92856164e-01 3.45342959e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9882 -1.2527 0.0088 6.1178 -83.5965 -89.4996 -83.3958 2.1490 -0.0151 -0.0026 1.9008 -4.0023 2.1015 2.1490 -0.0151 -0.0026 -148.7410 -18.6781 -0.1242 -36.2056 -15.7234 -0.0639 -24.8501 -4.6520 -0.0648 0.0926 -3776.7988 -1361.4395 -103.7012 19.4164 -2.0176 55.8001 2.0384 -2.6800 2.4617 -850.6887 -647.1010 -245.3992 0.7927 -0.9824 7.8706 0 -1371.8034614 4.405E-9 2.246E-4 1.4131661,-2.9756009,1.5624347,1.5977057,-0.0112514,-0.0019556 C01[X(C6H8Cl2N4)] -2.3559419 -0.4928562 0.0034534 @ 0.000077316 0.000224038 -0.000027688 0.000156523 -0.000063033 0.000022624 0.000272805 -0.000327270 0.000028214 0.000434793 0.000594911 0.000038906 0.000537602 -0.000655146 -0.000035869 -0.000132526 0.000256150 -0.000007314 0.000042715 0.000360944 0.000015075 0.000110003 0.000023180 -0.000008255 0.000028604 0.000064069 0.000002761 -0.000196438 0.000386893 -0.000027123 -0.000303504 -0.000338325 0.000117281 -0.000745535 -0.000324434 -0.000094761 -0.000030314 -0.000165976 -0.000064829 -0.000054418 -0.000138785 0.000041256 -0.000065108 0.000016334 0.000136218 -0.000070694 0.000039885 -0.000113982 -0.000120039 0.000156567 -0.000009371 -0.000027792 -0.000080071 -0.000093712 -0.000016931 -0.000078061 0.000093109 0.000102938 0.000048130 -0.000012540 198.9969999999999 AuxInfo=1/0/N:9,8,7,11,12,10,1,2,3,6,5,4/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:20ClClNN2N2N2CCCC3C3C3HHHHHHHH/rB:;;;;;s3;s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000032911 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.9969999999999 0 1 AuxInfo=1/0/N:9,8,7,11,12,10,1,2,3,6,5,4/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:20ClClNN2N2N2CCCC3C3C3HHHHHHHH/rB:;;;;;s3;s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30686.inp" -scrdir="/scratch/" chk=000032911-Freq.chk nprocshared=8 mem=31GB #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 000032911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000804 0.000232 0.031050 0.010950 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.029575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.8115771625 152 344 152 53 53 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9969999999999 AuxInfo=1/0/N:9,8,7,11,12,10,1,2,3,6,5,4/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:20ClClNN2N2N2CCCC3C3C3HHHHHHHH/rB:;;;;;s3;s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.373548 0.000000 5.043982 5.029328 0.000000 4.512294 2.685979 2.344076 0.000000 2.685469 4.517193 2.358769 2.450859 0.000000 2.690437 2.692627 4.100222 2.424166 2.427189 0.000000 5.316673 6.414368 1.476783 3.741137 2.849722 5.086924 0.000000 6.856296 7.467613 2.478311 4.797939 4.360944 6.487052 1.540464 0.000000 7.526286 8.878891 3.849695 6.193178 5.312452 7.625119 2.548411 1.543072 0.000000 3.954399 3.959767 1.355157 1.390063 1.385896 2.745156 2.502281 3.778726 5.036338 0.000000 1.804656 3.925303 3.536512 2.707745 1.344036 1.358069 4.190648 5.690640 6.652510 2.287860 0.000000 3.927440 1.803803 3.526919 1.339922 2.713532 1.362240 4.793419 6.004908 7.320274 2.291412 2.263152 0.000000 5.034621 6.686878 2.117830 4.103158 2.828547 5.125863 1.106967 2.191096 2.795276 2.814142 4.116139 5.009078 0.000000 4.996866 6.675964 2.116253 4.094158 2.796950 5.101149 1.106583 2.191524 2.801210 2.798637 4.084780 4.993386 1.774016 0.000000 7.299877 7.453100 2.718071 4.861898 4.753799 6.711795 2.176598 1.108578 2.182053 4.013661 6.033394 6.110806 3.101485 2.539006 0.000000 7.325709 7.455920 2.714188 4.863043 4.770810 6.726777 2.176867 1.108748 2.181614 4.020094 6.052573 6.118022 2.542642 3.101867 1.783892 0.000000 5.933312 5.011424 1.022937 2.460967 3.264677 4.633089 2.175507 2.585015 4.108904 2.024513 4.311873 3.786279 2.889854 2.901590 2.575437 2.553807 0.000000 7.382660 9.123851 4.175235 6.461684 5.350862 7.702617 2.813318 2.198481 1.105758 5.243088 6.657745 7.510972 2.605648 3.162501 3.108684 2.544824 4.557284 0.000000 7.359464 9.123082 4.179078 6.462300 5.337824 7.691561 2.814648 2.198530 1.105737 5.239845 6.642505 7.506814 3.155919 2.613771 2.544547 3.108435 4.570264 1.786948 0.000000 8.615164 9.662300 4.666212 6.993305 6.337169 8.593746 3.512183 2.195581 1.104100 5.934583 7.681050 8.187863 3.811031 3.816288 2.525738 2.524227 4.730743 1.785824 1.785796 0.000000 C6H8Cl2N4 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 0 198.9969999999999 AuxInfo=1/0/N:9,8,7,11,12,10,1,2,3,6,5,4/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,10.2,11.2,12.2/rA:20ClClNN2N2N2CCCC3C3C3HHHHHHHH/rB:;;;;;s3;s7;s8;s3s4s5;s1s5s6;s2s4s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.8756731 0.3550085 0.2538204 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= 4656 NPrTT= 22852 LenC2= 4068 LenP2D= 13379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.61D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 144 144 144 144 144 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1371.55457955199 -1371.52893476415 0.025644787848 -1371.77807189575 -0.249137131604 -1371.78043188268 -0.002359986932 -1371.80145093407 -0.021019051389 -1371.80322102341 -0.001770089342 -1371.80333705444 -0.000116031029 -1371.80338593930 -0.000048884855 -1371.80338704547 -0.000001106177 -1371.80344518478 -0.000058139308 -1371.80344533276 -0.000000147975 -1371.80344512485 0.000000207909 -1371.80344539488 -0.000000270029 -1371.80344539960 -0.000000004722 -1371.80344539980 -0.000000000203 -1371.80344539989 -0.000000000087 -1371.80344539988 0.000000000003 -1371.80344540 17 1.367234722211e+03 -4.897434064802e+03 1.328584320028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491996. IVT= 90278 IEndB= 90278 NGot= 4160749568 MDV= 4093048285 LenX= 4093048285 LenY= 4093024740 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407872. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.33D-15 1.59D-09 XBig12= 2.95D+02 1.21D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.33D-15 1.59D-09 XBig12= 1.52D+02 3.32D+00. 60 vectors produced by pass 2 Test12= 8.33D-15 1.59D-09 XBig12= 8.89D-01 1.83D-01. 59 vectors produced by pass 3 Test12= 8.33D-15 1.59D-09 XBig12= 1.65D-03 6.05D-03. 43 vectors produced by pass 4 Test12= 8.33D-15 1.59D-09 XBig12= 3.69D-07 1.18D-04. 13 vectors produced by pass 5 Test12= 8.33D-15 1.59D-09 XBig12= 3.91D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 8.33D-15 1.59D-09 XBig12= 2.57D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.042 -2.600 132.042 -0.187 -0.013 57.347 277.990 1.721 255.330 -0.521 -0.121 89.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT449S 2017-04-30T18:10:22.000+02:00 -100.72020 -100.72002 -14.06280 -14.04130 -14.04010 -14.03945 -10.04925 -10.04901 -10.04731 -9.95737 -9.92524 -9.90594 -9.19922 -9.19903 -7.02529 -7.02512 -7.01180 -7.01159 -7.01000 -7.00982 -0.99121 -0.91392 -0.87991 -0.84389 -0.78448 -0.78198 -0.73672 -0.66154 -0.62609 -0.60447 -0.57091 -0.53911 -0.51573 -0.45984 -0.45381 -0.43959 -0.43725 -0.40350 -0.38743 -0.38500 -0.35751 -0.34705 -0.34622 -0.33917 -0.32495 -0.31456 -0.28813 -0.28121 -0.27953 -0.27256 -0.24820 -0.24536 -0.23979 -0.10067 -0.08304 -0.03997 -0.00736 0.03681 0.04136 0.06759 0.08803 0.10364 0.10633 0.13572 0.13658 0.15539 0.15933 0.16669 0.17905 0.18847 0.19562 0.20593 0.20805 0.22658 0.25071 0.25741 0.25777 0.27356 0.27393 0.28798 0.30014 0.30744 0.31778 0.32358 0.33275 0.33814 0.36387 0.38690 0.39013 0.39538 0.42085 0.44371 0.46897 0.51733 0.52773 0.54797 0.54987 0.55555 0.58033 0.59551 0.60701 0.61068 0.67477 0.67862 0.68750 0.69840 0.70747 0.71582 0.71725 0.73907 0.76960 0.77634 0.80848 0.84010 0.87545 0.92415 0.95345 0.97713 0.99462 1.02275 1.05823 1.07567 1.08116 1.09941 1.12721 1.13685 1.20659 1.28021 1.32489 1.38044 1.42509 1.43645 5.85439 5.86666 5.87455 5.88472 5.88880 5.89521 8.75434 8.87180 22.35764 22.39777 22.40368 22.49260 22.58124 22.62578 31.43628 31.46193 31.48443 31.50144 217.64961 217.78594 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 Cl Cl N N N N C C C C C C H H H H H H H H 0.026234 0.028021 -0.327784 0.003972 0.015119 0.109243 -0.301103 -0.415305 -0.670305 0.127333 -0.247944 -0.257170 0.238114 0.239368 0.214866 0.213146 0.342846 0.216818 0.217047 0.227486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N N N N C C C C C C 0.026234 0.028021 0.015062 0.003972 0.015119 0.109243 0.176378 0.012707 -0.008955 0.127333 -0.247944 -0.257170 0.00000 -2.33687771e+00 -5.76342346e-01 4.67919063e-03 1.62041984e+02 -2.59966030e+00 1.32041887e+02 -1.87076320e-01 -1.32109520e-02 5.73467742e+01 0.0024 0.0028 0.0033 2.2548 6.4561 8.1498 28.7417 69.9628 70.7169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2643 69.7684 70.6738 127.4538 145.4490 166.9909 187.3484 219.2892 223.0480 237.7663 286.4997 374.1297 387.6213 430.1025 541.6914 580.8744 620.6011 639.5373 673.2146 751.9413 789.2257 790.1852 870.5660 885.2586 907.6144 934.8085 1054.2237 1091.3518 1117.9296 1151.3703 1160.8300 1186.9842 1244.1988 1279.9047 1289.8641 1301.7352 1346.2342 1368.4386 1399.9818 1446.3631 1476.1205 1480.5253 1480.8475 1483.9421 1496.8906 1586.0759 2974.1288 2983.7837 2993.4127 3018.9781 3049.9709 3080.0847 3087.6704 3546.4747 2.6650 2.2699 4.2991 4.1748 9.2465 9.7907 14.6936 1.2107 3.8975 3.3586 5.9866 5.1304 14.4327 15.6140 5.1124 1.1966 10.0134 8.9209 8.8537 1.0862 11.6884 12.2927 12.6278 1.1596 1.8241 7.1280 3.3006 2.3197 4.6760 1.5734 4.0560 12.0901 1.2090 8.0665 1.0777 1.5400 2.1557 1.7741 1.2189 3.2902 1.0647 1.0510 1.3258 1.9620 1.1485 7.6834 1.0595 1.0365 1.0587 1.1014 1.1050 1.1011 1.0995 1.0772 0.0013 0.0065 0.0127 0.0400 0.1153 0.1609 0.3039 0.0343 0.1142 0.1119 0.2895 0.4231 1.2776 1.7018 0.8839 0.2379 2.2723 2.1498 2.3642 0.3619 4.2895 4.5223 5.6387 0.5354 0.8853 3.6700 2.1613 1.6278 3.4432 1.2289 3.2202 10.0362 1.1027 7.7856 1.0564 1.5375 2.3019 1.9574 1.4076 4.0553 1.3669 1.3573 1.7129 2.5456 1.5162 11.3881 5.5214 5.4367 5.5891 5.9143 6.0562 6.1549 6.1758 7.9826 0.4817 0.1083 0.1069 1.1422 0.0072 1.7162 0.5295 0.2419 1.8118 0.2115 6.1160 2.8551 2.5005 7.2038 14.0938 85.8831 1.6616 10.6965 9.9210 5.7082 14.8200 152.3881 1.5698 3.1191 5.9806 47.5206 3.1658 0.1649 93.2294 0.3911 64.6462 163.9850 0.1080 50.9701 0.1305 99.6440 261.3467 106.9879 8.2579 349.5000 2.3874 18.4034 113.0167 280.8938 1.0963 795.1890 21.8103 24.0411 31.1858 2.5533 20.9600 65.1620 39.3168 85.2119 17 17 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.19 0.00 0.00 -0.16 0.00 0.00 -0.14 0.00 0.00 0.10 0.00 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