Gaussian 09 GINC-KIMIK2075 CBGUSER 000149416 EM64L-G09RevD.01 30-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 229.57889999999986 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,13,9,7,8,1,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,15.1,16.1/rA:28ClO1O1NNN2C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4;s2s4s5;s5;s4;s7;s7;s1s9;s11;s12;s14s15;s9;s9;s10;s10;s10;s11;s12;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22840.inp" -scrdir="/scratch/" chk=000149416.chk nprocshared=4 mem=3GB #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 000149416 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 13 8 6 7 8 10 6 8 9 11 12 13 17 18 19 20 21 14 22 15 23 24 25 16 26 16 27 28 1.7813 1.2371 1.2357 1.445 1.4134 1.4672 1.4947 1.4065 1.4569 1.3708 1.3707 1.5206 1.0976 1.0958 1.0925 1.0931 1.0941 1.3948 1.0847 1.3949 1.0825 1.0945 1.0944 1.3947 1.0862 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 8 3 4 4 11 2 2 4 5 5 5 13 13 17 4 4 4 19 19 20 7 7 14 7 7 15 1 1 1 9 9 24 11 11 16 12 12 16 14 14 15 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 8 10 10 8 9 9 5 11 12 12 4 5 5 13 17 18 17 18 18 19 20 21 20 21 21 14 22 22 15 23 23 9 24 25 24 25 25 16 26 26 16 27 27 15 28 28 120.1985 120.1979 119.6036 120.8144 118.3631 120.8224 113.579 118.1879 118.2069 123.6052 122.1245 121.5307 116.3426 111.0296 107.6549 110.4242 109.06 111.9729 106.4931 110.572 112.5354 109.3754 104.0632 109.3522 110.8178 118.1969 123.5893 118.1739 118.1922 124.4652 117.3302 111.4276 107.3989 107.4686 111.1703 111.4273 107.7454 120.0041 120.0264 119.9674 119.9985 120.0456 119.9554 120.0031 120.0113 119.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 7 7 10 10 7 7 7 8 8 8 8 9 6 6 9 9 6 6 6 8 8 8 4 4 12 12 4 4 11 11 5 5 5 17 17 17 18 18 18 7 7 22 22 7 7 23 23 11 11 26 26 12 12 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 10 10 6 6 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 12 11 12 2 5 2 5 19 20 21 19 20 21 3 3 2 4 2 4 13 17 18 13 17 18 14 22 14 22 15 23 15 23 1 24 25 1 24 25 1 24 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 29.9948 -150.0327 -149.9928 29.9797 30.0053 -150.5222 -150.007 29.4654 -52.9588 -168.8545 67.5174 127.0535 11.1579 -112.4703 179.9993 0.0054 -149.9996 30.5246 29.9943 -149.4815 90.0009 -150.6904 -34.8137 -89.9931 29.3157 145.1923 179.9883 2.3337 0.0174 -177.6372 -179.9771 1.3429 -0.0062 -178.6861 179.6342 -60.5996 59.6057 61.1706 -179.0633 -58.8579 -56.4293 63.3369 -176.4578 -0.0196 -179.4909 177.7641 -1.7072 -0.0028 -179.7425 178.7721 -0.9675 0.0114 -179.9295 179.483 -0.4579 0.0 179.9409 179.7399 -0.3192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6853 LenP2D= 22624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.52D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00476 0.00716 0.00896 0.01067 0.01278 0.01392 0.02125 0.02150 0.02160 0.02163 0.02200 0.02224 0.02325 0.02364 0.02582 0.02715 0.03600 0.04474 0.04810 0.05185 0.05574 0.06055 0.07076 0.07428 0.09581 0.12733 0.14931 0.15458 0.15796 0.15984 0.16003 0.16020 0.16065 0.16098 0.16280 0.16723 0.18176 0.21824 0.21975 0.22249 0.22732 0.23379 0.24032 0.24536 0.25148 0.25413 0.27240 0.28190 0.30110 0.33975 0.34159 0.34278 0.34309 0.34404 0.34495 0.35139 0.35208 0.35256 0.35269 0.35462 0.35599 0.36013 0.37343 0.39846 0.40773 0.40994 0.42590 0.45379 0.46328 0.46650 0.49653 0.54567 0.56664 0.61497 0.77755 0.85178 0.85842 RFO step: Lambda=-1.45638043D-07. 1 2 3 0.00169557 0.00000134 0.00000000 0.00000075 0.00000023 0.00000023 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 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 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 3.56429 2.39132 2.41004 2.74397 2.62409 2.81429 2.68241 2.75161 2.81063 2.68577 2.68669 2.90693 2.07995 2.08539 2.08287 2.07679 2.08213 2.66770 2.05942 2.66484 2.06688 2.07627 2.07401 2.66937 2.07027 2.66984 2.07013 2.06932 2.11915 2.03443 2.12920 2.05826 2.11731 2.07668 1.98440 2.14209 2.06035 2.08063 2.20560 2.04723 2.03034 1.95086 1.88132 1.87184 1.91994 1.91824 1.92077 1.88665 1.91509 1.96084 1.89479 1.91762 1.88796 2.08911 2.09274 2.10127 2.10150 2.10381 2.07760 1.88396 1.84777 1.85788 1.96302 1.94606 1.95764 2.11418 2.07425 2.09473 2.10265 2.08178 2.09872 2.07829 2.10313 2.10176 -0.49151 2.66594 2.62031 -0.50542 0.29456 -2.85475 -2.81564 0.31823 -0.63641 -2.69989 1.48239 2.47523 0.41176 -1.68915 2.94229 0.06806 -2.42169 0.72690 0.45892 -2.67568 1.40472 -2.76657 -0.69889 -1.46676 0.64514 2.71282 -3.12750 0.02600 -0.00194 -3.13163 3.12521 -0.04187 -0.00110 3.11501 -3.12479 -1.09282 1.12369 1.06908 3.10105 -0.96563 -1.04847 0.98349 -3.08319 0.00471 3.13995 3.13434 -0.01360 0.00145 3.13408 -3.11504 0.01759 -0.00435 3.13859 -3.13952 0.00342 0.00124 3.14149 -3.13129 0.00895 -0.00011 -0.00004 0.00009 0.00001 0.00003 -0.00003 -0.00001 0.00008 -0.00002 0.00006 0.00006 0.00002 0.00001 0.00002 0.00004 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00003 -0.00008 -0.00002 0.00003 -0.00001 0.00005 0.00003 0.00002 -0.00005 0.00007 -0.00002 -0.00006 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00009 0.00012 0.00008 -0.00003 0.00001 -0.00034 0.00030 0.00005 0.00000 0.00008 -0.00003 0.00004 0.00002 -0.00004 0.00005 -0.00003 0.00005 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00006 0.00001 0.00000 0.00004 0.00020 -0.00024 0.00006 0.00010 -0.00015 0.00001 0.00004 -0.00001 -0.00003 0.00018 -0.00010 -0.00008 0.00006 -0.00005 0.00000 0.00002 0.00007 -0.00009 0.00011 -0.00009 -0.00007 -0.00016 0.00011 0.00010 0.00001 -0.00006 0.00006 -0.00001 0.00023 -0.00023 0.00003 0.00008 0.00006 -0.00002 -0.00002 -0.00013 0.00005 -0.00010 0.00005 0.00004 -0.00003 0.00000 -0.00006 0.00006 0.00000 0.00059 0.00045 0.00083 0.00069 0.00021 -0.00017 -0.00005 -0.00043 -0.00040 -0.00021 -0.00023 -0.00015 0.00003 0.00002 -0.00012 -0.00016 0.00068 0.00102 0.00075 0.00109 -0.00049 -0.00047 -0.00061 -0.00056 -0.00054 -0.00068 -0.00020 -0.00037 -0.00007 -0.00023 0.00015 -0.00002 0.00002 -0.00015 -0.00020 -0.00009 -0.00029 -0.00019 -0.00007 -0.00027 -0.00013 -0.00001 -0.00021 0.00004 0.00001 0.00021 0.00018 0.00004 0.00006 0.00020 0.00022 0.00002 0.00010 0.00006 0.00013 -0.00007 -0.00014 -0.00008 -0.00016 -0.00044 -0.00002 0.00004 -0.00008 0.00006 -0.00012 0.00012 0.00009 -0.00010 0.00010 0.00008 0.00010 0.00002 0.00003 0.00011 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00006 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00009 -0.00010 -0.00011 0.00005 0.00002 0.00018 -0.00003 0.00017 -0.00013 0.00009 0.00002 -0.00012 -0.00014 0.00002 0.00005 0.00000 0.00005 0.00002 -0.00005 -0.00010 0.00009 -0.00003 0.00001 0.00008 0.00009 0.00003 -0.00011 0.00005 -0.00007 0.00002 0.00017 0.00014 0.00015 -0.00009 -0.00019 -0.00013 -0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00116 0.00114 0.00168 0.00166 0.00063 0.00093 0.00008 0.00038 -0.00025 -0.00013 -0.00022 0.00027 0.00040 0.00031 -0.00003 0.00012 0.00021 -0.00007 0.00006 -0.00021 -0.00058 -0.00065 -0.00059 -0.00040 -0.00048 -0.00042 -0.00008 -0.00007 -0.00005 -0.00004 0.00006 0.00006 0.00003 0.00003 -0.00016 0.00007 -0.00034 -0.00009 0.00013 -0.00027 -0.00015 0.00008 -0.00033 0.00010 0.00005 0.00010 0.00004 -0.00006 0.00001 -0.00006 0.00001 -0.00013 -0.00014 -0.00008 -0.00008 0.00011 0.00012 0.00004 0.00005 -0.00064 -0.00011 0.00016 0.00000 0.00003 -0.00011 -0.00022 0.00039 -0.00005 0.00009 0.00015 0.00007 0.00005 0.00005 0.00007 0.00005 -0.00004 0.00004 0.00001 0.00003 -0.00002 0.00005 0.00009 -0.00003 0.00003 0.00004 0.00003 0.00002 0.00007 0.00029 -0.00034 -0.00006 0.00016 -0.00012 0.00019 0.00001 0.00016 -0.00017 0.00028 -0.00008 -0.00020 -0.00008 -0.00004 0.00005 0.00002 0.00012 -0.00007 0.00005 -0.00019 0.00002 -0.00019 0.00012 0.00018 0.00009 -0.00003 -0.00006 0.00004 0.00016 -0.00021 0.00020 0.00023 0.00021 -0.00011 -0.00021 -0.00026 0.00004 -0.00013 0.00008 0.00008 -0.00005 -0.00003 -0.00009 0.00010 -0.00001 0.00175 0.00159 0.00251 0.00235 0.00083 0.00076 0.00002 -0.00005 -0.00065 -0.00034 -0.00045 0.00012 0.00043 0.00032 -0.00015 -0.00003 0.00088 0.00095 0.00082 0.00088 -0.00107 -0.00112 -0.00120 -0.00097 -0.00102 -0.00110 -0.00028 -0.00044 -0.00012 -0.00028 0.00021 0.00004 0.00005 -0.00011 -0.00037 -0.00002 -0.00063 -0.00028 0.00006 -0.00054 -0.00028 0.00006 -0.00054 0.00015 0.00006 0.00031 0.00022 -0.00002 0.00007 0.00014 0.00023 -0.00011 -0.00004 -0.00002 0.00004 0.00004 -0.00002 -0.00004 -0.00011 3.56364 2.39121 2.41020 2.74397 2.62412 2.81418 2.68219 2.75200 2.81058 2.68586 2.68684 2.90700 2.08000 2.08544 2.08294 2.07685 2.08209 2.66774 2.05943 2.66486 2.06686 2.07632 2.07411 2.66934 2.07030 2.66987 2.07016 2.06934 2.11922 2.03472 2.12886 2.05821 2.11747 2.07656 1.98459 2.14210 2.06051 2.08047 2.20587 2.04715 2.03014 1.95077 1.88128 1.87189 1.91996 1.91837 1.92070 1.88670 1.91490 1.96086 1.89460 1.91774 1.88814 2.08920 2.09271 2.10122 2.10154 2.10397 2.07739 1.88416 1.84800 1.85809 1.96292 1.94585 1.95738 2.11423 2.07413 2.09481 2.10272 2.08173 2.09869 2.07820 2.10323 2.10175 -0.48977 2.66753 2.62282 -0.50307 0.29540 -2.85399 -2.81562 0.31818 -0.63706 -2.70023 1.48194 2.47535 0.41219 -1.68883 2.94215 0.06803 -2.42081 0.72785 0.45974 -2.67479 1.40365 -2.76769 -0.70009 -1.46772 0.64412 2.71172 -3.12778 0.02556 -0.00206 -3.13190 3.12542 -0.04182 -0.00105 3.11490 -3.12515 -1.09284 1.12305 1.06880 3.10111 -0.96618 -1.04875 0.98356 -3.08373 0.00486 3.14002 3.13465 -0.01338 0.00144 3.13414 -3.11490 0.01781 -0.00446 3.13855 -3.13954 0.00347 0.00129 3.14146 -3.13133 0.00884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000024 0.006534 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229459e-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 1 2 3 4 4 4 5 5 5 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 13 8 6 7 8 10 6 8 9 11 12 13 17 18 19 20 21 14 22 15 23 24 25 16 26 16 27 28 1.8861 1.2654 1.2753 1.452 1.3886 1.4893 1.4195 1.4561 1.4873 1.4212 1.4217 1.5383 1.1007 1.1035 1.1022 1.099 1.1018 1.4117 1.0898 1.4102 1.0937 1.0987 1.0975 1.4126 1.0955 1.4128 1.0955 1.095 -DE/DX = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 6 6 8 3 4 4 11 2 2 4 5 5 5 13 13 17 4 4 4 19 19 20 7 7 14 7 7 15 1 1 1 9 9 24 11 11 16 12 12 16 14 14 15 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 8 10 10 8 9 9 5 11 12 12 4 5 5 13 17 18 17 18 18 19 20 21 20 21 21 14 22 22 15 23 23 9 24 25 24 25 25 16 26 26 16 27 27 15 28 28 121.4186 116.5643 121.9942 117.9298 121.3132 118.985 113.6977 122.7329 118.0495 119.2114 126.3714 117.2975 116.3297 111.7758 107.7918 107.2484 110.0043 109.9073 110.0522 108.097 109.7268 112.3477 108.5636 109.8714 108.172 119.6972 119.9052 120.3941 120.4071 120.5394 119.0377 107.943 105.8693 106.4486 112.4729 111.5011 112.1648 121.1337 118.846 120.0193 120.4728 119.2773 120.2478 119.0772 120.5005 120.4223 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 8 8 10 10 7 7 10 10 7 7 7 8 8 8 8 9 6 6 9 9 6 6 6 8 8 8 4 4 12 12 4 4 11 11 5 5 5 17 17 17 18 18 18 7 7 22 22 7 7 23 23 11 11 26 26 12 12 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 10 10 6 6 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 12 11 12 2 5 2 5 19 20 21 19 20 21 3 3 2 4 2 4 13 17 18 13 17 18 14 22 14 22 15 23 15 23 1 24 25 1 24 25 1 24 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 -28.1617 152.7469 150.1329 -28.9585 16.8771 -163.5652 -161.3243 18.2333 -36.4637 -154.6921 84.9346 141.8203 23.5919 -96.7814 168.5809 3.8998 -138.7527 41.6481 26.2943 -153.3049 80.4847 -158.5127 -40.0433 -84.0389 36.9637 155.4331 -179.1923 1.4897 -0.111 -179.429 179.0612 -2.3988 -0.0631 178.4769 -179.0371 -62.614 64.3824 61.2537 177.6768 -55.3268 -60.0731 56.35 -176.6536 0.27 179.9061 179.5846 -0.7793 0.0833 179.5693 -178.4785 1.0076 -0.2493 179.8281 -179.8811 0.1962 0.0713 179.994 -179.4098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.57889999999986 AuxInfo=1/0/N:10,16,14,15,11,12,13,9,7,8,1,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,15.1,16.1/rA:28ClO1O1NNN2C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4;s2s4s5;s5;s4;s7;s7;s1s9;s11;s12;s14s15;s9;s9;s10;s10;s10;s11;s12;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.708017 0.000000 4.611292 4.561436 0.000000 6.237029 2.321190 4.076458 0.000000 4.045658 2.308347 2.288861 2.395850 0.000000 4.899303 3.612734 1.235709 2.878758 1.494730 0.000000 7.307855 2.867190 5.342420 1.445045 3.678446 4.109638 0.000000 4.875760 1.237134 3.580373 1.413421 1.406454 2.523122 2.478025 0.000000 2.732102 2.869079 2.685322 3.691805 1.456931 2.534946 4.949912 2.490101 0.000000 6.793214 3.585794 3.839188 1.467151 2.836616 2.802445 2.524570 2.489798 4.073699 0.000000 7.271693 2.869887 5.762840 2.416323 4.069043 4.562023 1.370797 2.873183 5.255560 3.705815 0.000000 8.518412 4.046632 6.339427 2.416463 4.808087 5.128796 1.370679 3.656441 6.062841 2.902979 2.416132 0.000000 1.781331 3.305894 3.325222 4.638620 2.454545 3.332129 5.681844 3.299815 1.520580 5.283060 5.628731 6.940040 0.000000 8.523138 4.091238 7.105314 3.690766 5.462963 5.906019 2.373022 4.245157 6.624353 4.855401 1.394761 2.789829 6.916730 0.000000 9.608924 4.987804 7.580497 3.690941 6.033691 6.354045 2.372993 4.810049 7.281528 4.274340 2.789750 1.394913 8.020207 2.415992 0.000000 9.610928 5.005891 7.912738 4.184963 6.306160 6.682908 2.739919 5.045968 7.522068 5.083658 2.415821 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9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74381 1.22406 0.97369 1.01212 1.08267 0.92055 1.78801 1.80043 1.80017 0.22835 0.22760 0.22757 0.73801 0.89296 0.89022 0.63670 0.91362 0.89987 1.13248 0.85919 0.97240 0.85425 1.29178 1.05542 1.04981 0.41421 0.21201 0.36751 1.13269 0.85889 0.99292 0.91453 1.05354 1.14570 1.11721 0.20890 0.37088 0.38111 1.15914 0.83107 0.81276 0.73993 0.94999 0.96236 1.17723 0.12613 0.07162 0.43153 1.15944 0.83071 0.84496 0.72677 0.97230 1.00214 1.03485 0.11711 0.22039 0.29113 1.16067 0.82936 0.97906 0.87275 1.03700 0.79646 0.80498 0.05346 0.15971 0.20107 1.17435 0.81400 0.77131 0.23895 0.83063 0.90384 0.87358 -0.14323 -0.03217 0.00639 1.17439 0.81431 0.79045 0.16185 0.85015 0.86844 0.80641 0.10914 0.05818 0.15612 1.17424 0.81426 0.73582 0.60469 0.82643 0.92346 0.92012 0.07972 0.10881 0.15332 1.17420 0.81434 0.73540 0.70441 0.97081 0.77665 0.96077 0.20196 0.08990 0.21776 1.17428 0.81403 0.75379 0.50887 0.95291 0.87160 0.83592 0.12112 0.13076 0.18030 1.17426 0.81407 0.75019 0.51093 0.92769 0.89482 0.84637 0.05449 0.20544 0.21936 1.17431 0.81416 0.73247 0.75819 0.80729 0.92505 0.92403 0.11122 0.19908 0.17736 1.17438 0.81409 0.75675 0.52034 0.92053 0.87043 0.83262 -0.03697 0.19212 0.19440 1.17438 0.81410 0.75603 0.51698 0.93588 0.86059 0.82701 0.09395 0.09922 0.16307 1.17437 0.81414 0.75533 0.51440 0.94146 0.85941 0.82902 0.12357 0.10063 0.13883 0.50942 0.22536 0.50796 0.22260 0.51904 0.25382 0.51450 0.25161 0.51374 0.22516 0.51705 0.22295 0.52033 0.23917 0.51277 0.20998 0.50991 0.17962 0.51996 0.24388 0.52041 0.24548 0.51986 0.24390 2.7781 2.1628 0.5122 3.5578 -104.6528 -103.3423 -99.3643 -1.1614 -1.2942 11.9125 -2.1997 -0.8891 3.0888 -1.1614 -1.2942 11.9125 238.1716 43.2244 -8.9871 64.4699 21.8819 4.2702 33.7328 9.4687 -2.2597 1.7345 -5958.4656 -1103.6210 -370.1934 -349.8322 49.0924 -215.6677 28.6655 42.2113 -0.8883 -1219.0340 -1029.5442 -237.3170 88.1095 -11.2119 -61.2702 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 0 229.57889999999986 AuxInfo=1/0/N:10,16,14,15,11,12,13,9,7,8,1,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,15.1,16.1/rA:28ClO1O1NNN2C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4;s2s4s5;s5;s4;s7;s7;s1s9;s11;s12;s14s15;s9;s9;s10;s10;s10;s11;s12;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.656731 0.000000 4.634789 4.466541 0.000000 6.310259 2.369313 4.133332 0.000000 4.149518 2.326278 2.257554 2.417033 0.000000 4.944873 3.500725 1.275338 2.877411 1.419471 0.000000 7.389898 2.922992 5.464361 1.452047 3.759318 4.191053 0.000000 4.962874 1.265431 3.577341 1.388610 1.456091 2.464001 2.477670 0.000000 2.776961 2.817060 2.708251 3.732835 1.487321 2.534063 5.000532 2.535983 0.000000 6.953181 3.693983 3.945415 1.489258 2.852968 2.819316 2.502090 2.517442 4.195843 0.000000 7.479294 2.824401 6.407330 2.521942 4.448409 5.173010 1.421248 3.000852 5.423279 3.781253 0.000000 8.637588 4.293164 6.119120 2.464000 4.789035 4.866850 1.421733 3.703138 6.159871 2.861647 2.452254 0.000000 1.886139 3.167085 3.250638 4.633008 2.505187 3.279411 5.708285 3.304911 1.538282 5.345093 5.942258 6.884067 0.000000 8.775060 4.148098 7.711328 3.799291 5.831780 6.463614 2.449644 4.392683 6.819336 4.904527 1.411684 2.814512 7.252766 0.000000 9.776338 5.256132 7.477638 3.765736 6.096512 6.225906 2.457523 4.899625 7.416656 4.244286 2.829200 1.410171 8.039867 2.435399 0.000000 9.847963 5.208533 8.192308 4.297283 6.546641 6.925964 2.846262 5.188432 7.711188 5.105218 2.459724 2.450582 8.211281 1.412568 1.412816 0.000000 2.955309 2.654160 3.727156 3.825930 2.103332 3.390398 4.983175 2.642824 1.100663 4.391991 5.204873 6.253196 2.176276 6.588523 7.440617 7.595021 0.000000 2.943513 3.870868 2.404814 4.401191 2.098399 2.671799 5.774591 3.394975 1.103542 4.524020 6.346020 6.825100 2.177188 7.753295 8.148976 8.565564 1.806155 0.000000 7.863799 4.351995 5.010329 2.110101 3.852905 3.915927 2.598291 3.318995 5.111722 1.102209 3.813188 2.670864 6.317912 4.746718 3.898343 4.795559 5.143749 5.437924 0.000000 6.400893 3.829646 3.474636 2.128508 2.508647 2.557057 3.388819 2.638760 3.630129 1.098992 4.511800 3.934468 4.961429 5.742043 5.305585 6.085489 3.809717 3.758538 1.787152 0.000000 7.347627 4.326277 3.722425 2.163262 3.220326 2.678738 3.005434 3.114355 4.645483 1.101815 4.393567 2.993265 5.651650 5.408813 4.360485 5.411195 5.060913 4.880110 1.804011 1.782431 0.000000 6.703923 2.163044 6.294115 2.763775 4.169222 5.140249 2.179917 2.740289 4.883044 4.144578 1.089798 3.441526 5.317685 2.176523 3.918967 3.445745 4.527815 5.874430 4.314024 4.655945 4.870090 0.000000 8.841817 4.826294 5.769069 2.682269 4.801207 4.586169 2.190414 3.991921 6.252557 2.535717 3.449267 1.093747 7.056004 3.907908 2.163828 3.433316 6.476923 6.770347 2.361031 3.625947 2.330212 4.354725 0.000000 2.428587 3.846854 2.804826 4.990488 2.819332 3.104021 6.082840 3.786558 2.205807 5.578963 6.466394 7.116206 1.098717 7.744942 8.294256 8.582216 3.106463 2.527364 6.628469 5.238204 5.673668 5.972974 7.168529 0.000000 2.436058 2.606556 4.004206 4.485087 2.818226 3.744769 5.331713 3.121830 2.192817 5.466896 5.342539 6.567194 1.097521 6.571623 7.597077 7.609448 2.505911 3.098396 6.381506 5.267229 5.829421 4.643045 6.891504 1.822528 0.000000 9.058186 4.575513 8.498006 4.682007 6.519860 7.281440 3.436129 5.067310 7.348003 5.870184 2.164568 3.910014 7.667310 1.095541 3.431469 2.178070 7.016884 8.338133 5.723970 6.632162 6.433928 2.491723 5.003432 8.233016 6.883180 0.000000 10.727549 6.283191 8.111334 4.631051 6.934292 6.896851 3.444508 5.834380 8.312452 4.865560 3.924598 2.167845 8.953310 3.432865 1.095466 2.180681 8.397394 8.982315 4.437980 5.947657 4.806243 5.014352 2.476840 9.131280 8.555700 4.344128 0.000000 10.843647 6.211758 9.261112 5.392238 7.630470 7.999165 3.941298 6.263139 8.776549 6.164639 3.451232 3.443781 9.226935 2.182799 2.182189 1.095037 8.638758 9.647666 5.793860 7.154153 6.434032 4.349562 4.336216 9.595160 8.576075 2.516447 2.519156 0.000000 1.0129491 0.2070526 0.1783919 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= 182 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6813 LenP2D= 22429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.77D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1161.60708801540 -1160.89807054696 0.709017468444 -1161.31605100690 -0.417980459944 -1159.54176438630 1.774286620607 -1161.88157696345 -2.339812577154 -1161.88121857797 0.000358385478 -1161.96032571311 -0.079107135141 -1161.96317589849 -0.002850185378 -1161.96413640171 -0.000960503220 -1161.96421362520 -0.000077223492 -1161.96422954838 -0.000015923177 -1161.96428616019 -0.000056611814 -1161.96427943657 0.000006723621 -1161.96428682155 -0.000007384978 -1161.96428689849 -0.000000076936 -1161.96428702765 -0.000000129159 -1161.96428707693 -0.000000049285 -1161.96428707946 -0.000000002532 -1161.96428707958 -0.000000000113 -1161.96428707958 -0.000000000007 -1161.96428708 20 1.158338833708e+03 -5.072924646153e+03 1.581837859812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09299936e+00 8.50895738e-01 2.01510246e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.031787812 -0.011938013 0.015130643 -0.007822280 -0.039622230 0.006050342 -0.027726686 0.007363961 -0.004160870 -0.022790231 -0.001348519 -0.002974913 -0.019757050 0.026603194 -0.008777010 0.034828101 -0.018352997 0.008297617 -0.055905766 0.021588707 0.018639768 0.032866147 0.028368723 -0.003767931 0.001581664 -0.009766606 0.013623674 0.007363971 0.004807748 0.000247049 0.009561417 -0.026331981 -0.025707121 0.030811627 0.010796993 0.012385131 0.021705072 0.004830568 -0.022014632 -0.000735763 -0.007880159 -0.006742852 0.010537752 0.003338405 0.002525570 0.015408167 -0.004770576 -0.001539548 0.001301524 -0.003176068 0.003766335 -0.003589327 0.005868185 -0.005325875 0.007920521 0.001190935 0.004388855 -0.004782640 -0.002052557 -0.003591999 -0.001365270 0.008068732 -0.002132966 -0.006386567 -0.000232664 0.001624394 -0.005301237 0.004808295 0.003232932 -0.001617663 0.003451841 -0.003672570 0.004634174 -0.001364391 0.002903302 0.000281885 -0.004720004 -0.003903265 0.004886866 0.002804018 0.002675359 0.005879403 -0.002333541 -0.001179421 0.055905766 0.014693499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1161.98693591080 -1161.98696466262 -0.000028751820 -1161.98695975885 0.000004903775 -1161.98696497622 -0.000005217370 -1161.98696512930 -0.000000153078 -1161.98696515092 -0.000000021623 -1161.98696515386 -0.000000002942 -1161.98696515387 -0.000000000005 -1161.98696515392 -0.000000000051 -1161.98696515394 -0.000000000020 -1161.98696515 10 1.157426844233e+03 -5.039497076410e+03 1.565680182841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.691772 -18.815377 -18.771204 -14.142632 -14.096463 -14.077094 -10.062014 -9.968869 -9.965684 -9.962318 -9.951540 -9.922674 -9.920713 -9.917594 -9.916588 -9.914073 -9.170389 -6.996237 -6.982594 -6.982184 -1.077371 -0.997813 -0.901856 -0.886460 -0.786861 -0.778484 -0.711428 -0.696531 -0.693128 -0.673883 -0.640121 -0.600531 -0.573981 -0.555621 -0.518470 -0.497069 -0.479637 -0.471083 -0.455203 -0.441368 -0.435865 -0.429872 -0.412284 -0.407664 -0.393946 -0.387155 -0.381464 -0.377420 -0.372308 -0.365722 -0.352393 -0.348889 -0.338496 -0.330724 -0.317512 -0.279366 -0.274014 -0.257355 -0.255045 -0.245475 -0.238684 -0.216864 -0.215262 -0.133088 -0.064439 -0.049748 -0.033949 -0.027165 0.055212 0.060007 0.072901 0.076847 0.086838 0.095787 0.100158 0.111982 0.118721 0.126060 0.133703 0.136459 0.144432 0.151471 0.160189 0.166829 0.180470 0.185748 0.194489 0.206595 0.210129 0.218549 0.225405 0.232555 0.253637 0.257432 0.270299 0.273436 0.275372 0.281089 0.302643 0.311752 0.315661 0.322481 0.333892 0.347094 0.351447 0.355528 0.359310 0.365911 0.375088 0.380189 0.390815 0.395635 0.405716 0.415829 0.419233 0.431329 0.441861 0.445767 0.464619 0.480810 0.487995 0.518705 0.522728 0.563557 0.570088 0.591213 0.606587 0.614441 0.617281 0.630839 0.641655 0.646340 0.653122 0.662183 0.687559 0.704284 0.715690 0.722177 0.739759 0.769264 0.798228 0.828655 0.857646 0.869587 0.872236 0.896225 0.900490 0.916084 0.925490 0.941376 0.962061 0.980240 1.006288 1.032670 1.062451 1.075534 1.086842 1.092753 1.108632 1.123385 1.142158 1.182943 1.216872 1.262940 1.296071 1.304664 1.338313 1.415405 1.471753 1.501779 1.610172 1.690585 5.902454 5.903715 5.919327 8.660267 22.280330 22.379655 22.468511 22.530168 22.540081 22.548507 22.585084 22.620529 22.665849 22.760323 31.303148 31.435304 31.505799 41.451834 41.531064 217.534775 137.017143 29.116692 29.116978 22.048764 22.044284 22.046344 15.958885 15.957370 15.957780 15.957790 15.956998 15.954575 15.955746 15.955669 15.956045 15.954399 21.398390 20.479692 20.497411 20.498004 2.481154 2.399958 2.272373 2.094340 1.589944 2.228026 2.116681 1.796969 1.627008 1.741194 2.031590 1.824807 1.536120 1.537771 1.478432 1.748795 1.336645 1.848976 1.396301 1.509073 1.293083 1.336715 1.435558 1.296478 1.656667 1.532814 1.701502 1.503066 1.352081 1.861859 1.895638 1.362018 1.153167 1.462117 1.390285 2.078347 1.665189 2.326873 2.308973 2.301657 1.219465 2.374695 1.780061 2.525769 1.907311 1.397822 2.261690 2.242508 1.735992 1.768424 2.264110 1.520804 1.729398 1.335266 2.005798 1.666091 1.246157 1.249175 1.251072 1.445157 1.690260 1.362362 1.327031 1.382715 1.483354 1.897660 1.719432 1.638682 1.327776 1.462713 1.284440 1.600306 1.544246 1.910444 1.383036 1.324905 1.532684 1.502152 2.102532 1.469413 1.552214 2.401335 1.499825 1.882244 1.905919 1.909417 1.736152 1.565715 2.131163 2.230277 1.921928 2.070581 1.666179 2.204796 1.923072 1.918271 1.842672 2.357229 1.960330 1.750087 2.542084 2.631842 1.973894 2.409196 2.399393 2.171302 2.960929 2.346830 2.599933 2.338056 2.521279 2.166969 2.350661 2.250702 2.610352 2.871094 3.041554 2.482546 2.835179 2.701589 2.487397 2.746973 2.720367 2.826953 2.856925 2.909590 2.876284 2.861699 3.085630 2.981304 2.912000 2.886058 2.897315 3.010064 2.815929 2.645018 2.831389 2.893398 2.886563 2.712184 2.729339 2.731865 2.777189 3.370398 2.806633 3.089870 2.894063 3.770274 3.135240 3.960368 4.865644 5.127021 16.519541 16.532357 16.558468 34.764405 57.407801 57.396994 57.409179 57.395728 57.408008 57.403918 57.381262 57.391733 57.396621 57.381552 80.075253 80.073183 80.070145 105.847636 105.844555 561.716188 1.157426844233D+03 PT6678.900S 2017-07-30T17:04:45.000+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 Cl O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.000393 -0.209058 -0.176374 -0.261765 -0.199808 0.105503 0.562349 0.210573 -0.340875 -0.646204 -0.343587 -0.397631 -0.623161 -0.238691 -0.241215 -0.251168 0.265226 0.269433 0.227148 0.233894 0.261099 0.259996 0.240491 0.277247 0.310469 0.236158 0.234106 0.236240 0.00000 -14.07709 -10.06201 -9.96887 -9.96568 -9.96232 -9.95154 -9.92267 -9.92071 -9.91759 -9.91659 -9.91407 -9.17039 -6.99624 -6.98259 -6.98218 -1.07737 -0.99781 -0.90186 -0.88646 -0.78686 -0.77848 -0.71143 -0.69653 -0.69313 -0.67388 -0.64012 -0.60053 -0.57398 -0.55562 -0.51847 -0.49707 -0.47964 -0.47108 -0.45520 -0.44137 -0.43587 -0.42987 -0.41228 -0.40766 -0.39395 -0.38715 -0.38146 -0.37742 -0.37231 -0.36572 -0.35239 -0.34889 -0.33850 -0.33072 -0.31751 -0.27937 -0.27401 -0.25735 -0.25505 -0.24548 -0.23868 -0.21686 -0.21526 -0.13309 -0.06444 -0.04975 -0.03395 -0.02716 0.05521 0.06001 0.07290 0.07685 0.08684 0.09579 0.10016 0.11198 0.11872 0.12606 0.13370 0.13646 0.14443 0.15147 0.16019 0.16683 0.18047 0.18575 0.19449 0.20660 0.21013 0.21855 0.22541 0.23256 0.25364 0.25743 0.27030 0.27344 0.27537 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74383 1.22404 0.97399 1.01229 1.08311 0.92741 1.78782 1.79828 1.80125 0.22887 0.22808 0.22783 0.72920 0.86208 0.89976 0.68336 0.88669 0.95289 1.13252 0.85916 0.97305 0.86798 1.29656 1.02533 1.05692 0.43466 0.22619 0.38493 1.13273 0.85889 0.99158 0.92998 1.02052 1.24094 1.03448 0.22854 0.41182 0.37840 1.15916 0.83108 0.81718 0.72914 0.95441 1.01296 1.11385 0.09653 0.14299 0.35638 1.15949 0.83066 0.84784 0.73997 0.96532 0.93538 1.09418 0.16843 0.08218 0.38457 1.16056 0.82949 0.96682 0.86521 1.04080 0.84427 0.78298 0.07381 0.13206 0.22690 1.17441 0.81410 0.76310 0.33425 0.80246 0.94097 0.81924 -0.08798 -0.16182 0.19597 1.17445 0.81436 0.79056 0.17183 0.83723 0.85751 0.80193 0.07050 0.03775 0.15692 1.17432 0.81424 0.73830 0.61300 0.81344 0.91593 0.90966 0.08947 0.14225 0.12229 1.17426 0.81432 0.73595 0.72325 0.97743 0.80533 0.90293 0.23521 0.10748 0.18470 1.17437 0.81406 0.75475 0.54766 0.93963 0.91465 0.76496 0.07205 0.10432 0.22907 1.17435 0.81409 0.75057 0.54375 0.90842 0.93235 0.78488 0.03162 0.16946 0.24186 1.17445 0.81414 0.73598 0.76900 0.77122 0.91204 0.90490 0.12941 0.22470 0.13845 1.17442 0.81412 0.75590 0.53614 0.90459 0.94224 0.75659 -0.02105 0.12829 0.23224 1.17441 0.81413 0.75491 0.53382 0.91525 0.92825 0.76200 0.08494 0.03079 0.23088 1.17441 0.81417 0.75568 0.53166 0.92949 0.91108 0.76477 0.13602 -0.01295 0.23891 0.50749 0.23181 0.50444 0.22762 0.51083 0.24236 0.51153 0.23974 0.51017 0.22793 0.50736 0.19568 0.51724 0.23474 0.50899 0.20874 0.50659 0.18183 0.51532 0.25370 0.51569 0.25432 0.51531 0.25117 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 Cl O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.050772 -0.257317 -0.227883 -0.213699 -0.208010 0.077095 0.405296 0.286956 -0.332904 -0.660866 -0.315515 -0.351351 -0.574301 -0.223493 -0.229370 -0.243264 0.260703 0.267941 0.246813 0.248727 0.261899 0.296957 0.248023 0.282270 0.311581 0.230973 0.229992 0.233520 0.00000 1.61137259e+00 5.47311785e-01 7.20409076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0957 1.3911 1.8311 4.6971 -108.0481 -103.9684 -99.7254 0.5048 -4.1701 3.5882 -4.1341 -0.0544 4.1886 0.5048 -4.1701 3.5882 267.7759 17.9595 12.6104 92.5134 18.1263 -1.5357 21.3648 12.6813 12.4455 -1.2350 -6352.5709 -1200.9177 -269.4881 -281.4557 -176.9300 -143.1826 -50.2657 -20.4806 -66.8355 -1276.3713 -1085.1558 -244.8099 -12.8236 -41.0994 -46.8162 0 -1161.9869652 5.174E-9 4.176E-5 -3.0736217,-0.0404806,3.1141023,0.3753254,-3.1003842,2.6677674 C01 [X(C10H12Cl1N3O2)] 1.6113726 0.5473118 0.7204091 @ 0.000095201 0.000048869 -0.000027938 -0.000036417 0.000043044 0.000005667 -0.000080382 0.000051362 -0.000014443 0.000046608 0.000018206 0.000067131 -0.000090308 0.000058816 -0.000022556 0.000079476 -0.000064056 0.000015644 -0.000107951 0.000042135 -0.000012808 0.000076000 -0.000106987 -0.000002915 0.000042629 0.000010061 0.000008615 -0.000048379 0.000017213 -0.000095381 0.000028873 -0.000038260 -0.000002193 0.000047084 0.000025895 0.000003876 -0.000164614 -0.000065147 0.000058751 0.000010967 0.000004210 -0.000015162 -0.000001716 -0.000001838 -0.000006112 0.000007318 -0.000009771 -0.000005772 0.000006304 -0.000012736 0.000005315 -0.000010780 0.000008249 0.000023611 0.000032622 -0.000003317 0.000029540 -0.000010353 -0.000019933 0.000020935 -0.000002517 -0.000011959 0.000008754 0.000006969 -0.000002437 0.000001531 0.000004180 -0.000002967 -0.000004411 0.000019057 0.000010337 -0.000013498 0.000035755 -0.000003004 -0.000015569 -0.000004936 -0.000008787 -0.000004060 0.000007809 0.000008337 -0.000004247 0.000011501 0.000004463 -0.000002306 229.57889999999986 AuxInfo=1/0/N:10,16,14,15,11,12,13,9,7,8,1,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,15.1,16.1/rA:28ClO1O1NNN2C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4;s2s4s5;s5;s4;s7;s7;s1s9;s11;s12;s14s15;s9;s9;s10;s10;s10;s11;s12;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000149416 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.57889999999986 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,13,9,7,8,1,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,15.1,16.1/rA:28ClO1O1NNN2C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4;s2s4s5;s5;s4;s7;s7;s1s9;s11;s12;s14s15;s9;s9;s10;s10;s10;s11;s12;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5672.inp" -scrdir="/scratch/" chk=000149416-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149416 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000225 0.000055 0.037372 0.009359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.602640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.4030992021 192 444 192 63 63 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 28 28 28 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 0 229.57889999999986 AuxInfo=1/0/N:10,16,14,15,11,12,13,9,7,8,1,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,15.1,16.1/rA:28ClO1O1NNN2C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4;s2s4s5;s5;s4;s7;s7;s1s9;s11;s12;s14s15;s9;s9;s10;s10;s10;s11;s12;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.656731 0.000000 4.634789 4.466540 0.000000 6.310259 2.369313 4.133332 0.000000 4.149518 2.326278 2.257553 2.417033 0.000000 4.944874 3.500725 1.275338 2.877411 1.419471 0.000000 7.389898 2.922992 5.464361 1.452047 3.759318 4.191054 0.000000 4.962874 1.265431 3.577340 1.388610 1.456091 2.464002 2.477670 0.000000 2.776962 2.817059 2.708250 3.732835 1.487320 2.534062 5.000531 2.535982 0.000000 6.953181 3.693983 3.945415 1.489258 2.852968 2.819316 2.502091 2.517443 4.195842 0.000000 7.479295 2.824402 6.407330 2.521942 4.448410 5.173010 1.421248 3.000853 5.423279 3.781253 0.000000 8.637589 4.293164 6.119120 2.464000 4.789035 4.866851 1.421734 3.703139 6.159870 2.861648 2.452254 0.000000 1.886140 3.167085 3.250637 4.633008 2.505187 3.279411 5.708285 3.304911 1.538282 5.345092 5.942258 6.884068 0.000000 8.775061 4.148098 7.711328 3.799292 5.831781 6.463614 2.449644 4.392684 6.819336 4.904527 1.411684 2.814512 7.252766 0.000000 9.776338 5.256133 7.477638 3.765736 6.096513 6.225906 2.457523 4.899625 7.416656 4.244287 2.829199 1.410171 8.039867 2.435398 0.000000 9.847963 5.208534 8.192308 4.297284 6.546641 6.925965 2.846262 5.188432 7.711187 5.105218 2.459724 2.450583 8.211281 1.412567 1.412816 0.000000 2.955309 2.654161 3.727155 3.825930 2.103332 3.390398 4.983175 2.642824 1.100663 4.391991 5.204873 6.253196 2.176276 6.588524 7.440617 7.595022 0.000000 2.943514 3.870868 2.404814 4.401191 2.098399 2.671799 5.774591 3.394975 1.103542 4.524020 6.346020 6.825101 2.177189 7.753296 8.148976 8.565564 1.806155 0.000000 7.863800 4.351995 5.010329 2.110101 3.852906 3.915927 2.598291 3.318996 5.111721 1.102209 3.813188 2.670864 6.317912 4.746718 3.898344 4.795560 5.143749 5.437924 0.000000 6.400893 3.829645 3.474636 2.128508 2.508646 2.557057 3.388819 2.638759 3.630128 1.098992 4.511800 3.934469 4.961428 5.742043 5.305585 6.085490 3.809717 3.758537 1.787152 0.000000 7.347627 4.326276 3.722425 2.163261 3.220326 2.678738 3.005435 3.114356 4.645482 1.101815 4.393568 2.993266 5.651650 5.408813 4.360485 5.411195 5.060913 4.880110 1.804011 1.782431 0.000000 6.703923 2.163044 6.294114 2.763775 4.169222 5.140249 2.179916 2.740289 4.883043 4.144578 1.089798 3.441526 5.317684 2.176524 3.918967 3.445745 4.527816 5.874430 4.314024 4.655944 4.870090 0.000000 8.841817 4.826294 5.769069 2.682269 4.801207 4.586169 2.190414 3.991922 6.252557 2.535717 3.449267 1.093747 7.056004 3.907907 2.163828 3.433316 6.476923 6.770347 2.361030 3.625947 2.330212 4.354725 0.000000 2.428588 3.846854 2.804825 4.990488 2.819331 3.104020 6.082840 3.786557 2.205807 5.578962 6.466394 7.116206 1.098716 7.744942 8.294256 8.582216 3.106463 2.527364 6.628469 5.238203 5.673668 5.972974 7.168529 0.000000 2.436058 2.606555 4.004205 4.485087 2.818226 3.744769 5.331713 3.121830 2.192817 5.466895 5.342539 6.567195 1.097521 6.571624 7.597077 7.609447 2.505910 3.098396 6.381506 5.267228 5.829421 4.643045 6.891503 1.822528 0.000000 9.058186 4.575513 8.498005 4.682006 6.519860 7.281440 3.436129 5.067310 7.348003 5.870184 2.164568 3.910014 7.667309 1.095541 3.431469 2.178069 7.016884 8.338133 5.723969 6.632162 6.433927 2.491723 5.003431 8.233016 6.883180 0.000000 10.727549 6.283191 8.111335 4.631051 6.934293 6.896852 3.444509 5.834380 8.312452 4.865561 3.924598 2.167845 8.953310 3.432864 1.095467 2.180681 8.397395 8.982315 4.437980 5.947657 4.806244 5.014352 2.476841 9.131280 8.555700 4.344127 0.000000 10.843647 6.211758 9.261111 5.392237 7.630470 7.999165 3.941297 6.263139 8.776548 6.164639 3.451231 3.443781 9.226934 2.182798 2.182189 1.095037 8.638758 9.647666 5.793860 7.154152 6.434032 4.349562 4.336215 9.595160 8.576075 2.516446 2.519155 0.000000 C10H12ClN3O2 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 0 229.57889999999986 AuxInfo=1/0/N:10,16,14,15,11,12,13,9,7,8,1,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,15.1,16.1/rA:28ClO1O1NNN2C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4;s2s4s5;s5;s4;s7;s7;s1s9;s11;s12;s14s15;s9;s9;s10;s10;s10;s11;s12;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0129491 0.2070526 0.1783919 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= 7750 NPrTT= 39152 LenC2= 6813 LenP2D= 22429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.77D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1161.62732336879 -1161.06919188379 0.558131485003 -1161.62446394597 -0.555272062181 -1161.85399521194 -0.229531265973 -1161.91013422393 -0.056139011994 -1161.98053060067 -0.070396376741 -1161.98531593198 -0.004785331304 -1161.98660971095 -0.001293778968 -1161.98681663102 -0.000206920073 -1161.98682142775 -0.000004796727 -1161.98697990648 -0.000158478737 -1161.98697948426 0.000000422219 -1161.98698009610 -0.000000611841 -1161.98698023862 -0.000000142520 -1161.98698039221 -0.000000153584 -1161.98698041356 -0.000000021348 -1161.98698041468 -0.000000001129 -1161.98698041474 -0.000000000053 -1161.98698041472 0.000000000015 -1161.98698041 19 1.157426722103e+03 -5.039496903634e+03 1.565680101915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255524. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.34D-15 1.15D-09 XBig12= 4.29D+02 1.07D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.34D-15 1.15D-09 XBig12= 2.64D+02 3.47D+00. 84 vectors produced by pass 2 Test12= 9.34D-15 1.15D-09 XBig12= 9.56D-01 1.04D-01. 84 vectors produced by pass 3 Test12= 9.34D-15 1.15D-09 XBig12= 5.53D-04 3.26D-03. 65 vectors produced by pass 4 Test12= 9.34D-15 1.15D-09 XBig12= 1.21D-07 3.22D-05. 11 vectors produced by pass 5 Test12= 9.34D-15 1.15D-09 XBig12= 1.04D-11 6.39D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.15D-09 XBig12= 2.07D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.675 -7.958 152.671 -10.269 -8.186 79.508 372.715 -19.060 354.286 -18.571 -39.913 135.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1433.100S 2017-07-30T17:10:56.000+02:00 -100.69176 -18.81538 -18.77122 -14.14263 -14.09647 -14.07709 -10.06202 -9.96887 -9.96569 -9.96232 -9.95154 -9.92268 -9.92072 -9.91760 -9.91659 -9.91408 -9.17038 -6.99623 -6.98258 -6.98217 -1.07737 -0.99782 -0.90186 -0.88646 -0.78686 -0.77848 -0.71143 -0.69653 -0.69313 -0.67388 -0.64012 -0.60053 -0.57399 -0.55562 -0.51847 -0.49707 -0.47964 -0.47108 -0.45521 -0.44137 -0.43587 -0.42987 -0.41229 -0.40767 -0.39395 -0.38716 -0.38147 -0.37742 -0.37231 -0.36572 -0.35239 -0.34889 -0.33850 -0.33073 -0.31751 -0.27937 -0.27401 -0.25735 -0.25504 -0.24548 -0.23869 -0.21686 -0.21526 -0.13309 -0.06444 -0.04975 -0.03395 -0.02717 0.05521 0.06000 0.07290 0.07685 0.08683 0.09577 0.10015 0.11198 0.11872 0.12606 0.13370 0.13645 0.14442 0.15147 0.16016 0.16683 0.18046 0.18574 0.19448 0.20660 0.21012 0.21854 0.22541 0.23255 0.25364 0.25742 0.27027 0.27341 0.27536 0.28108 0.30264 0.31176 0.31566 0.32248 0.33390 0.34708 0.35144 0.35552 0.35933 0.36591 0.37509 0.38017 0.39077 0.39562 0.40573 0.41582 0.41923 0.43134 0.44186 0.44578 0.46461 0.48082 0.48799 0.51869 0.52272 0.56354 0.57007 0.59121 0.60658 0.61445 0.61728 0.63083 0.64161 0.64629 0.65311 0.66219 0.68754 0.70428 0.71570 0.72217 0.73976 0.76926 0.79826 0.82865 0.85764 0.86958 0.87223 0.89623 0.90049 0.91609 0.92548 0.94139 0.96207 0.98024 1.00625 1.03264 1.06244 1.07553 1.08684 1.09275 1.10862 1.12338 1.14217 1.18295 1.21688 1.26293 1.29608 1.30467 1.33832 1.41540 1.47176 1.50180 1.61018 1.69058 5.90245 5.90367 5.91937 8.66028 22.28033 22.37964 22.46851 22.53017 22.54008 22.54851 22.58508 22.62053 22.66585 22.76032 31.30315 31.43530 31.50580 41.45183 41.53105 217.53479 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 Cl O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.050764 -0.257278 -0.227879 -0.213867 -0.208084 0.077131 0.405600 0.286897 -0.332893 -0.660879 -0.315685 -0.351372 -0.574374 -0.223441 -0.229352 -0.243317 0.260711 0.267982 0.246818 0.248734 0.261906 0.296992 0.248036 0.282294 0.311598 0.230955 0.229988 0.233543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N N N C C C C C C C C C C -0.050764 -0.257278 -0.227879 -0.213867 -0.208084 0.077131 0.405600 0.286897 0.195801 0.096579 -0.018692 -0.103336 0.019517 0.007514 0.000636 -0.009775 0.00000 1.65443652e+00 5.30696011e-01 6.29786841e-01 2.24674547e+02 -7.95793393e+00 1.52671088e+02 -1.02685561e+01 -8.18598051e+00 7.95082234e+01 -4.5881 -0.0010 -0.0007 0.0006 5.3913 7.1444 22.8871 37.8083 44.7044 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8199 37.7336 44.6757 64.6915 101.1794 110.9091 143.3581 181.7941 198.3764 215.1780 232.5668 275.5398 304.9264 327.3392 354.1433 376.1464 387.5943 407.5163 451.7020 481.5894 523.7241 593.0271 614.3903 654.4296 687.9622 695.1823 706.4905 738.1963 767.3693 790.8514 821.6256 838.2532 894.5563 916.2897 973.1587 986.3932 995.5729 1021.3257 1031.7433 1042.2353 1053.3102 1090.6441 1100.9342 1120.3938 1163.0347 1176.6961 1200.2988 1213.7392 1245.1452 1264.2785 1315.0843 1326.2126 1335.3259 1353.1170 1367.1036 1382.0082 1435.9703 1443.2599 1447.6178 1457.7402 1481.2158 1484.0660 1489.8647 1587.0807 1600.8614 1614.5264 3011.3834 3043.1150 3080.0914 3104.6360 3119.9448 3131.4246 3132.4997 3142.6193 3159.7884 3171.7745 3174.0420 3209.0919 4.5565 9.7722 8.8001 5.3976 2.5087 7.0743 5.1067 4.4661 10.6745 5.2312 5.7431 1.2178 3.8246 3.1484 5.1300 4.3018 4.6854 2.8933 6.5424 8.2011 3.3235 6.4899 6.3089 5.5673 7.1648 2.0899 6.7364 2.1481 1.7600 2.0243 5.2527 1.2522 2.7667 1.4214 1.3662 5.7742 1.3240 4.1430 2.0194 1.5927 3.9451 1.7232 1.7345 1.4615 2.5341 1.0657 1.1381 1.9991 3.3259 1.1704 1.4188 1.5076 2.0560 1.7574 3.4011 8.7537 1.1838 1.9924 1.2084 1.0895 1.0858 2.0444 1.0876 6.2697 7.8483 6.8914 1.0342 1.0595 1.0562 1.1036 1.1042 1.0961 1.0893 1.0902 1.0944 1.0992 1.1128 1.0942 0.0014 0.0082 0.0103 0.0133 0.0151 0.0513 0.0618 0.0870 0.2475 0.1427 0.1830 0.0545 0.2095 0.1988 0.3791 0.3586 0.4147 0.2831 0.7865 1.1207 0.5371 1.3447 1.4031 1.4048 1.9979 0.5951 1.9810 0.6897 0.6106 0.7460 2.0892 0.5184 1.3045 0.7031 0.7623 3.3101 0.7732 2.5462 1.2665 1.0193 2.5788 1.2077 1.2386 1.0809 2.0196 0.8694 0.9661 1.7351 3.0381 1.1022 1.4458 1.5623 2.1599 1.8958 3.7452 9.8506 1.4382 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