Gaussian 09 GINC-KIMIK2072 CBGUSER 000212832 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11519999999996 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,6,13,14,4,5,3,1,2/E:(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:25O1O1NNNC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s7;s8;s9s11;s1s3s4;s2s3s5;s8;s9;s10;s10;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2431.inp" -scrdir="/scratch/" chk=000212832.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212832 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 6 13 14 13 22 23 14 24 25 7 8 9 10 11 15 12 16 17 18 19 12 20 21 1.2274 1.2181 1.4586 1.4294 1.4567 1.3921 1.0068 1.0106 1.3859 1.0108 1.0226 1.412 1.4042 1.4051 1.4892 1.3947 1.0901 1.3955 1.0897 1.1081 1.0986 1.0965 1.3997 1.0887 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 13 13 22 14 14 24 3 3 7 6 6 9 6 6 11 7 7 12 7 7 7 17 17 18 8 8 12 9 9 11 1 1 3 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 14 22 23 23 24 25 25 7 8 8 9 10 10 11 15 15 12 16 16 17 18 19 18 19 19 12 20 20 11 21 21 3 4 4 3 5 5 119.7496 116.5013 123.7076 123.6732 118.05 117.2483 117.8328 122.6808 117.1175 120.8984 117.7978 121.3038 117.9717 121.3366 120.6802 119.5092 120.0858 120.4 120.9021 119.4012 119.693 109.6122 112.2691 113.1638 106.8815 107.0873 107.5071 119.9171 119.954 120.1252 120.383 119.7928 119.8219 121.5219 120.6996 117.7548 119.5685 122.922 117.4702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 6 6 14 14 6 6 13 13 22 22 23 23 24 24 25 25 3 3 8 8 3 3 7 7 6 6 10 10 6 6 6 9 9 9 6 6 15 15 7 7 16 16 8 8 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 6 6 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 8 7 8 1 4 1 4 2 5 2 5 1 3 1 3 2 3 2 3 9 10 9 10 11 15 11 15 12 16 12 16 17 18 19 17 18 19 12 20 12 20 11 21 11 21 9 21 9 21 -100.4691 79.4356 77.2747 -102.8206 -175.858 5.9004 6.5693 -171.6722 -12.9755 164.8108 164.6697 -17.544 174.7803 -6.963 6.7182 -175.0251 -9.1393 173.1545 -171.1466 11.1472 178.6252 -2.6007 -1.2762 177.4979 -178.5913 2.2165 1.3131 -177.8791 0.4673 179.7556 -178.3153 0.973 -66.6095 52.0132 173.9362 112.1316 -129.2457 -7.3227 -0.5172 -179.8104 178.6724 -0.6208 0.2968 179.7505 -178.9894 0.4642 -0.276 -179.7295 179.016 -0.4375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5369 LenP2D= 18600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.52D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00732 0.00978 0.01153 0.01526 0.01591 0.01698 0.01790 0.01857 0.01872 0.02069 0.02093 0.02107 0.02117 0.02123 0.02136 0.02252 0.03982 0.05076 0.06345 0.07186 0.07456 0.14240 0.15759 0.15998 0.15999 0.16000 0.16002 0.16007 0.16028 0.16045 0.16198 0.16701 0.21990 0.22661 0.24470 0.24739 0.24958 0.25012 0.25115 0.25640 0.29077 0.32394 0.32975 0.33892 0.34214 0.34559 0.34818 0.34850 0.34926 0.35313 0.37420 0.38150 0.41501 0.41948 0.43631 0.44801 0.45024 0.45610 0.45792 0.45857 0.46286 0.46559 0.47738 0.49067 0.50666 0.74852 0.80096 0.93374 RFO step: Lambda=-5.66737950D-07. 1 2 3 0.00184475 0.00000146 0.00000000 0.00000098 0.00000017 0.00000017 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 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 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 2.41307 2.38647 2.75677 2.68539 2.75559 2.60911 1.92371 1.92265 2.59163 1.92245 1.95151 2.68815 2.67090 2.68004 2.86111 2.66789 2.07028 2.67032 2.07189 2.09005 2.08866 2.08439 2.67158 2.06940 2.07053 2.09208 2.02074 2.17029 2.14163 2.03584 2.10542 2.03987 2.08231 2.16096 2.09722 2.06787 2.11809 2.05040 2.11788 2.11458 2.09790 2.07614 2.10904 2.12191 2.07276 2.08847 1.91664 1.95352 1.94094 1.86796 1.88982 1.89241 2.08258 2.09650 2.10405 2.09541 2.09160 2.09615 2.15574 2.10935 2.01804 2.08559 2.18116 2.01643 -1.73897 1.40209 1.39031 -1.75182 -3.10815 0.04371 0.04688 -3.08445 -0.04122 3.10335 3.08743 -0.05118 3.12247 -0.02910 0.00710 3.13872 0.00067 3.13910 -3.13134 0.00709 3.12755 -0.04158 -0.01349 3.10056 -3.12708 0.03035 0.01397 -3.11178 0.00507 3.13726 -3.10903 0.02316 -1.24425 0.82785 2.94751 1.86878 -2.34230 -0.22263 -0.00555 -3.13546 3.11989 -0.01001 0.00292 3.13684 -3.12919 0.00473 -0.00274 -3.13663 3.12712 -0.00678 -0.00006 0.00003 0.00002 -0.00010 -0.00013 -0.00002 -0.00003 -0.00008 -0.00003 -0.00004 -0.00002 -0.00005 -0.00003 -0.00006 -0.00001 -0.00009 -0.00004 -0.00006 -0.00004 0.00000 -0.00005 -0.00004 -0.00008 -0.00003 -0.00002 -0.00020 -0.00004 0.00024 -0.00003 0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00003 -0.00005 0.00004 0.00001 -0.00004 0.00004 0.00005 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00012 -0.00007 -0.00005 -0.00012 -0.00015 0.00027 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00003 -0.00004 0.00002 -0.00004 -0.00004 0.00002 -0.00001 0.00005 -0.00003 0.00004 0.00000 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00015 0.00004 -0.00015 -0.00021 -0.00005 -0.00006 -0.00013 -0.00005 -0.00006 0.00006 -0.00002 -0.00008 -0.00010 0.00015 -0.00015 -0.00009 -0.00013 -0.00009 -0.00007 -0.00010 -0.00014 -0.00017 -0.00008 -0.00005 -0.00028 0.00002 0.00025 -0.00029 0.00025 0.00002 0.00000 -0.00004 0.00004 0.00003 -0.00004 0.00001 0.00003 -0.00012 0.00009 -0.00007 -0.00004 0.00011 -0.00010 0.00013 -0.00004 -0.00003 0.00002 0.00013 0.00011 -0.00007 -0.00016 0.00005 0.00002 -0.00007 0.00008 -0.00005 -0.00003 0.00006 -0.00019 0.00013 -0.00034 -0.00027 0.00061 0.00258 0.00238 0.00217 0.00197 -0.00054 -0.00139 -0.00008 -0.00093 -0.00027 -0.00079 -0.00071 -0.00123 -0.00046 0.00037 0.00038 0.00121 0.00008 0.00063 0.00035 0.00090 -0.00052 -0.00044 -0.00032 -0.00024 0.00036 0.00026 0.00016 0.00006 0.00022 0.00022 0.00015 0.00015 0.00199 0.00211 0.00201 0.00207 0.00219 0.00209 0.00010 0.00002 0.00020 0.00012 0.00003 -0.00018 0.00003 -0.00018 -0.00020 0.00001 -0.00011 0.00010 -0.00008 0.00001 0.00001 -0.00011 -0.00036 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00012 -0.00010 0.00004 0.00000 -0.00014 -0.00001 0.00001 0.00003 0.00000 0.00008 -0.00002 0.00005 0.00005 0.00002 0.00002 -0.00009 0.00005 0.00003 0.00004 0.00007 -0.00013 0.00004 0.00007 -0.00013 -0.00002 -0.00004 0.00006 0.00007 -0.00010 0.00001 -0.00009 -0.00001 0.00009 -0.00010 0.00005 0.00005 -0.00026 0.00015 0.00010 -0.00004 0.00001 0.00004 0.00002 0.00005 -0.00007 0.00004 0.00001 -0.00005 0.00003 0.00018 -0.00021 0.00015 -0.00010 -0.00005 0.00065 0.00074 -0.00031 -0.00022 -0.00025 -0.00063 0.00080 0.00041 0.00008 -0.00071 -0.00093 -0.00172 -0.00048 -0.00011 0.00016 0.00053 -0.00116 -0.00032 0.00122 0.00206 0.00023 -0.00056 0.00013 -0.00065 -0.00026 -0.00011 -0.00017 -0.00001 -0.00004 -0.00008 0.00075 0.00070 -0.00199 -0.00211 -0.00189 -0.00280 -0.00293 -0.00270 0.00010 0.00015 -0.00005 -0.00001 -0.00002 0.00015 0.00002 0.00019 -0.00001 -0.00018 -0.00006 -0.00023 0.00000 0.00016 0.00006 -0.00026 -0.00057 -0.00003 -0.00002 -0.00014 -0.00006 -0.00007 -0.00006 -0.00012 -0.00005 -0.00010 0.00001 -0.00015 -0.00008 -0.00010 -0.00009 0.00001 -0.00012 -0.00008 -0.00012 -0.00005 -0.00003 -0.00038 0.00007 0.00029 -0.00025 0.00032 -0.00011 0.00004 0.00003 -0.00009 0.00001 -0.00008 0.00007 0.00010 -0.00022 0.00011 -0.00016 -0.00004 0.00021 -0.00020 0.00019 0.00001 -0.00029 0.00017 0.00022 0.00006 -0.00006 -0.00012 0.00007 0.00007 -0.00014 0.00012 -0.00003 -0.00009 0.00010 -0.00001 -0.00008 -0.00019 -0.00037 0.00056 0.00323 0.00313 0.00186 0.00175 -0.00079 -0.00202 0.00071 -0.00052 -0.00019 -0.00150 -0.00164 -0.00295 -0.00094 0.00026 0.00054 0.00174 -0.00107 0.00031 0.00158 0.00296 -0.00029 -0.00100 -0.00019 -0.00089 0.00009 0.00015 -0.00001 0.00005 0.00019 0.00014 0.00090 0.00085 0.00000 0.00000 0.00012 -0.00073 -0.00073 -0.00061 0.00021 0.00017 0.00015 0.00011 0.00001 -0.00003 0.00005 0.00001 -0.00021 -0.00017 -0.00017 -0.00013 2.41307 2.38663 2.75683 2.68513 2.75502 2.60908 1.92369 1.92250 2.59157 1.92237 1.95144 2.68803 2.67085 2.67993 2.86112 2.66774 2.07020 2.67022 2.07179 2.09006 2.08853 2.08430 2.67146 2.06935 2.07050 2.09170 2.02082 2.17058 2.14138 2.03616 2.10530 2.03990 2.08234 2.16087 2.09723 2.06779 2.11816 2.05049 2.11766 2.11468 2.09774 2.07609 2.10924 2.12171 2.07295 2.08848 1.91635 1.95370 1.94116 1.86802 1.88976 1.89229 2.08265 2.09656 2.10391 2.09553 2.09157 2.09607 2.15584 2.10935 2.01796 2.08540 2.18079 2.01700 -1.73574 1.40522 1.39216 -1.75006 -3.10894 0.04169 0.04759 -3.08497 -0.04142 3.10185 3.08579 -0.05413 3.12153 -0.02884 0.00765 3.14047 -0.00040 3.13941 -3.12977 0.01005 3.12726 -0.04258 -0.01368 3.09967 -3.12699 0.03050 0.01396 -3.11174 0.00526 3.13740 -3.10813 0.02401 -1.24425 0.82785 2.94764 1.86805 -2.34303 -0.22324 -0.00535 -3.13529 3.12004 -0.00990 0.00293 3.13680 -3.12913 0.00475 -0.00294 -3.13680 3.12695 -0.00691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000056 0.006545 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.806375e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 6 13 14 13 22 23 14 24 25 7 8 9 10 11 15 12 16 17 18 19 12 20 21 1.2769 1.2629 1.4588 1.421 1.4582 1.3807 1.018 1.0174 1.3714 1.0173 1.0327 1.4225 1.4134 1.4182 1.514 1.4118 1.0955 1.4131 1.0964 1.106 1.1053 1.103 1.4137 1.0951 1.0957 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 13 13 13 22 14 14 24 3 3 7 6 6 9 6 6 11 7 7 12 7 7 7 17 17 18 8 8 12 9 9 11 1 1 3 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 14 22 23 23 24 25 25 7 8 8 9 10 10 11 15 15 12 16 16 17 18 19 18 19 19 12 20 20 11 21 21 3 4 4 3 5 5 119.8675 115.78 124.3485 122.7063 116.645 120.6315 116.8757 119.3078 123.8141 120.1621 118.4801 121.3578 117.4792 121.3453 121.1563 120.2008 118.9539 120.839 121.5767 118.7606 119.6605 109.8155 111.9287 111.2079 107.0261 108.2788 108.4273 119.3229 120.1203 120.5534 120.0579 119.84 120.1007 123.5149 120.8571 115.6254 119.4953 124.9713 115.5331 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 13 13 14 14 6 6 14 14 6 6 13 13 22 22 23 23 24 24 25 25 3 3 8 8 3 3 7 7 6 6 10 10 6 6 6 9 9 9 6 6 15 15 7 7 16 16 8 8 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 6 6 6 6 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 8 7 8 1 4 1 4 2 5 2 5 1 3 1 3 2 3 2 3 9 10 9 10 11 15 11 15 12 16 12 16 17 18 19 17 18 19 12 20 12 20 11 21 11 21 9 21 9 -99.6356 80.3339 79.6587 -100.3718 -178.084 2.5044 2.6858 -176.7258 -2.3619 177.8088 176.8968 -2.9325 178.9044 -1.667 0.4071 179.8356 0.0385 179.8572 -179.4127 0.406 179.1957 -2.3825 -0.7729 177.6489 -179.1687 1.7389 0.8004 -178.2919 0.2905 179.7517 -178.1345 1.3267 -71.2905 47.4323 168.8801 107.0734 -134.2038 -12.756 -0.3182 -179.6487 178.7567 -0.5738 0.1673 179.7275 -179.2892 0.2711 -0.1568 -179.7159 179.1707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 182.11519999999996 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13238 0.85934 0.96277 0.83918 1.04977 1.29462 1.08713 0.21050 0.45463 0.39986 1.13241 0.85927 0.96795 0.83914 1.19545 1.16513 1.06148 0.35525 0.32050 0.34805 1.15917 0.83099 0.80999 0.78886 0.95168 0.95538 1.18357 0.11240 0.14697 0.43512 1.15907 0.83134 0.82337 0.72391 1.00744 0.96172 1.18916 0.20749 0.20680 0.52658 1.15911 0.83129 0.82613 0.73113 0.97449 1.02896 1.14526 0.21179 0.25327 0.47109 1.17434 0.81391 0.75414 0.39275 0.79419 0.84271 0.94770 -0.11087 0.22374 -0.06758 1.17440 0.81385 0.76328 0.36364 0.92589 0.74955 0.91251 -0.13709 0.18272 -0.15827 1.17437 0.81400 0.75548 0.51482 0.92757 0.76418 0.93640 0.04612 0.24088 0.16717 1.17436 0.81402 0.75363 0.54152 0.91744 0.77104 0.94113 0.07996 0.24863 0.17703 1.17413 0.81428 0.72091 0.74030 0.92530 0.94573 0.88704 0.22610 0.24296 0.17116 1.17437 0.81415 0.75447 0.51845 0.92139 0.76891 0.93690 0.02031 0.24072 0.08323 1.17439 0.81412 0.75687 0.52230 0.94356 0.75522 0.92014 0.14497 0.23295 -0.03354 1.17447 0.81442 0.79389 0.13053 0.86703 0.85249 0.78395 0.06516 0.10698 0.15114 1.17447 0.81435 0.79385 0.12885 0.86437 0.83625 0.80135 0.07684 0.13917 0.12247 0.51537 0.22241 0.51874 0.23831 0.50097 0.21269 0.51036 0.25687 0.51428 0.26149 0.51845 0.24536 0.51848 0.24918 0.49266 0.16420 0.49132 0.16987 0.49498 0.18028 0.47205 0.15427 -1.3907 3.1278 -0.5289 3.4637 -75.8634 -81.5869 -76.8299 -7.7285 1.2222 0.1409 2.2300 -3.4935 1.2635 -7.7285 1.2222 0.1409 33.4567 62.4016 -7.5851 50.9790 -14.8067 1.3132 6.1452 12.3974 -18.8976 -1.4963 -1806.9690 -688.3173 -630.7194 -29.0463 111.5516 85.7650 33.7015 97.2017 56.1149 -412.9000 -416.3257 -244.4997 26.2882 23.3018 36.4431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:10,12,11,9,8,7,6,13,14,4,5,3,1,2/E:(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:25O1O1NNNC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s7;s8;s9s11;s1s3s4;s2s3s5;s8;s9;s10;s10;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.207437 0.000000 2.377777 2.352552 0.000000 2.312010 4.719394 2.371235 0.000000 2.621976 2.336884 2.393980 4.224989 0.000000 3.682842 2.723342 1.458820 2.745282 3.702510 0.000000 4.596952 3.202707 2.497403 3.519102 4.496706 1.422505 0.000000 4.423012 3.525503 2.468239 3.247509 4.565551 1.413378 2.472579 0.000000 5.888338 4.262368 3.774006 4.478137 5.828977 2.428298 1.418214 2.812917 0.000000 4.638852 3.364336 2.943730 4.010370 4.372301 2.560572 1.514033 3.863137 2.554499 0.000000 5.762396 4.519955 3.769581 4.283023 5.889088 2.449137 2.863852 1.411788 2.448801 4.377464 0.000000 6.382758 4.824688 4.273585 4.803543 6.420963 2.815142 2.471211 2.438587 1.413070 3.859808 1.413738 0.000000 1.276940 3.669435 1.421049 1.380683 2.852510 2.492445 3.440947 3.258241 4.666997 3.731899 4.546450 5.121595 0.000000 2.952631 1.262865 1.458196 3.750009 1.371433 2.470798 3.246607 3.392804 4.518870 3.359792 4.635105 5.090971 2.546381 0.000000 4.220255 3.773340 2.659366 3.333745 4.442377 2.167270 3.453424 1.095547 3.908087 4.726386 2.186117 3.439284 3.232762 3.479217 0.000000 6.701637 4.966554 4.661419 5.302349 6.587429 3.422494 2.170188 3.909269 1.096395 2.749613 3.439744 2.175363 5.520080 5.308539 5.004381 0.000000 4.825661 2.729370 3.081351 4.668368 3.941701 2.942616 2.156585 4.241146 3.189946 1.106008 4.848256 4.419972 4.079553 2.982690 5.010625 3.379729 0.000000 3.916505 3.704311 2.762616 3.435825 4.074594 2.820226 2.182614 4.190544 3.367176 1.105271 4.912066 4.577061 3.157979 3.323886 4.911473 3.639058 1.777852 0.000000 5.623504 4.341490 4.017882 4.802914 5.438418 3.467504 2.171907 4.641061 2.664862 1.103010 4.888414 4.074027 4.714364 4.447205 5.596631 2.405241 1.790288 1.791365 0.000000 6.492937 5.346265 4.644989 4.999813 6.669704 3.441599 3.958880 2.178071 3.444461 5.472344 1.095082 2.184455 5.328153 5.472792 2.522953 4.348046 5.917932 5.989961 5.964574 0.000000 7.457473 5.806629 5.369262 5.781313 7.497799 3.910783 3.457532 3.434290 2.176707 4.730236 2.180110 1.095679 6.190089 6.156695 4.351398 2.500824 5.290838 5.499121 4.753021 2.519931 0.000000 3.240167 4.794532 2.580683 1.017985 4.783838 2.367553 2.992323 2.699737 3.707375 3.750933 3.495412 3.926961 2.112219 4.038151 3.014460 4.539591 4.539198 3.395127 4.431003 4.224486 4.852074 0.000000 2.498900 5.632861 3.287701 1.017420 4.837294 3.762361 4.479217 4.178937 5.392001 4.851436 5.157867 5.690740 2.049724 4.578849 4.151318 6.162470 5.534385 4.144832 5.574956 5.787696 6.617298 1.768294 0.000000 3.560714 2.558322 3.315649 5.241184 1.017314 4.508250 5.205392 5.337935 6.497694 4.979154 6.609475 7.108451 3.869621 2.043809 5.204699 7.201012 4.355217 4.772811 5.998597 7.367374 8.158227 5.778476 5.846090 0.000000 1.798281 3.241834 2.539661 3.791031 1.032693 3.986212 4.855867 4.820191 6.220946 4.727224 6.199902 6.793621 2.433663 2.081782 4.608497 7.003454 4.490072 4.211200 5.783340 6.957932 7.887777 4.525989 4.221499 1.808500 0.000000 1.0865445 0.5426732 0.4776974 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= 160 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5368 LenP2D= 18602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.95D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -663.104656048654 -662.895672557984 0.208983490670 -663.356956979058 -0.461284421074 -663.430741707047 -0.073784727990 -663.467934933587 -0.037193226540 -663.476231337226 -0.008296403639 -663.477012700653 -0.000781363427 -663.477049561319 -0.000036860667 -663.477061430851 -0.000011869532 -663.477017626295 0.000043804557 -663.477017371877 0.000000254418 -663.477017980593 -0.000000608716 -663.477018051966 -0.000000071373 -663.477018074979 -0.000000023013 -663.477018075879 -0.000000000899 -663.477018075918 -0.000000000039 -663.477018075937 -0.000000000019 -663.477018076 17 6.608742499420e+02 -3.352827200325e+03 1.126826169901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.47145773e-01 1.23057384e+00 -2.08100232e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.061509519 -0.003967800 -0.011674911 -0.038817703 -0.042696100 0.028237941 -0.001479938 0.008698624 -0.001251580 -0.004169926 -0.009421003 -0.000200836 0.003737831 0.009774250 -0.000067948 0.009545326 -0.001768988 -0.001407018 0.000947798 0.000985382 0.001344248 0.005813406 -0.000501499 -0.003409424 -0.001661488 0.000084286 0.005450259 0.009646841 -0.006668341 0.010631199 -0.008634193 0.000676012 -0.008947738 -0.011900856 0.001662412 -0.001124821 -0.046102715 0.005436849 0.008386375 0.039110924 0.032785253 -0.028571574 0.003028914 -0.000446044 -0.002233155 -0.001001796 0.000444235 0.004022541 0.000247565 0.001544202 -0.000587495 0.004362287 0.002479397 -0.000666190 -0.004589864 0.002108377 0.001821163 -0.002599403 0.000106720 -0.003780274 -0.004126463 0.000585608 0.000108225 -0.011152062 -0.002102409 0.002954653 0.008062737 0.001819712 -0.000820695 -0.003939115 -0.009082617 0.003211213 -0.005837627 0.007463481 -0.001424157 0.061509519 0.014267609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -663.488043846323 -663.488096376350 -0.000052530027 -663.488081629381 0.000014746970 -663.488080050909 0.000001578472 -663.488082178277 -0.000002127368 -663.488082178890 -0.000000000613 -663.488082220980 -0.000000042090 -663.488082224855 -0.000000003875 -663.488082224960 -0.000000000105 -663.488082224980 -0.000000000020 -663.488082224985 -0.000000000005 -663.488082225 11 6.603260787665e+02 -3.343688172733e+03 1.122538528272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.748864 -18.728970 -14.053344 -14.032329 -14.005668 -10.048561 -10.030224 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13247 0.85928 0.96483 0.86531 1.01036 1.28591 1.09935 0.22502 0.46782 0.42213 1.13251 0.85919 0.97150 0.85764 1.18266 1.13723 1.06510 0.35914 0.32517 0.38817 1.15916 0.83099 0.81014 0.78781 0.95433 0.95843 1.17943 0.11186 0.13810 0.43742 1.15907 0.83134 0.82281 0.72973 1.00376 0.96497 1.18690 0.21001 0.20527 0.52093 1.15911 0.83129 0.82523 0.73469 0.96245 1.02775 1.16045 0.18208 0.25105 0.50676 1.17435 0.81393 0.75352 0.41036 0.79218 0.84002 0.94270 -0.10820 0.22555 -0.06846 1.17444 0.81388 0.76120 0.39144 0.91700 0.74728 0.90272 -0.13364 0.18705 -0.15299 1.17440 0.81402 0.75527 0.52558 0.92009 0.76035 0.93199 0.03641 0.23989 0.16294 1.17440 0.81405 0.75294 0.55578 0.90917 0.76753 0.93484 0.06759 0.25206 0.16896 1.17417 0.81430 0.72115 0.74300 0.91897 0.94092 0.88018 0.21552 0.24232 0.17142 1.17441 0.81417 0.75443 0.53302 0.91354 0.76353 0.93111 0.02829 0.24321 0.07775 1.17443 0.81414 0.75668 0.53578 0.93839 0.75087 0.91118 0.13976 0.23640 -0.02779 1.17451 0.81443 0.79390 0.13647 0.85913 0.84777 0.77625 0.04745 0.10897 0.16011 1.17452 0.81436 0.79424 0.13029 0.86795 0.82805 0.78401 0.06747 0.13177 0.14878 0.51277 0.23010 0.51568 0.24791 0.50323 0.21940 0.50780 0.26095 0.51133 0.26785 0.51504 0.25109 0.51538 0.25474 0.48453 0.16338 0.48678 0.16880 0.48945 0.17881 0.46120 0.15144 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 O O N N N C C C C C C C C C H H H H H H H H H H H -0.332476 -0.278301 -0.367690 -0.634785 -0.640850 0.224044 0.391626 -0.320926 -0.397307 -0.821951 -0.233440 -0.229841 0.280996 0.258550 0.257134 0.236415 0.277375 0.231246 0.220816 0.233871 0.229872 0.352090 0.344426 0.331741 0.387364 0.00000 -6.39368694e-01 1.36811927e+00 -2.25840590e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6251 3.4774 -0.0574 3.8388 -76.9370 -83.0335 -76.5401 -8.2172 1.6683 0.0949 1.8999 -4.1966 2.2968 -8.2172 1.6683 0.0949 24.2320 67.6094 -2.3662 53.0012 -13.2954 3.6908 4.5946 10.4393 -14.0593 -0.5794 -1841.7871 -707.8686 -624.6301 -30.6360 114.4460 76.1771 28.1834 91.6316 53.2573 -419.9120 -421.9300 -241.1227 26.6237 21.3275 32.0941 0 -663.4880822 5.602E-9 7.155E-5 1.4125013,-3.1200994,1.7075981,-6.1093109,1.2403257,0.0705283 C01 [X(C9H11N3O2)] -0.6393687 1.3681193 -0.0225841 @ -0.000056650 0.000074538 -0.000047946 -0.000014486 -0.000036305 -0.000025614 0.000139523 -0.000172771 -0.000115418 0.000101460 0.000039155 -0.000035762 -0.000048288 -0.000197319 -0.000062314 -0.000054798 0.000048226 0.000044760 -0.000056412 0.000031269 -0.000067480 -0.000046463 -0.000008305 -0.000056208 -0.000008925 -0.000014646 0.000045383 0.000015420 0.000051345 -0.000026286 0.000055826 0.000000404 0.000065974 0.000077477 -0.000013676 -0.000030811 -0.000107247 -0.000073970 0.000198311 0.000068436 0.000341755 0.000062356 -0.000007206 0.000003193 0.000039002 0.000004605 0.000010484 -0.000045223 -0.000023443 -0.000012197 -0.000006913 -0.000039789 -0.000033596 0.000030093 0.000051643 -0.000014448 -0.000009098 -0.000001606 -0.000001882 0.000032990 0.000017371 0.000002967 -0.000006538 0.000025699 -0.000007506 -0.000008747 -0.000083110 -0.000040790 -0.000003749 -0.000013406 0.000037876 -0.000016927 0.000004367 -0.000013798 0.000046162 182.11519999999996 AuxInfo=1/0/N:10,12,11,9,8,7,6,13,14,4,5,3,1,2/E:(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:25O1O1NNNC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s7;s8;s9s11;s1s3s4;s2s3s5;s8;s9;s10;s10;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000212832 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,6,13,14,4,5,3,1,2/E:(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:25O1O1NNNC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s7;s8;s9s11;s1s3s4;s2s3s5;s8;s9;s10;s10;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3118.inp" -scrdir="/scratch/" chk=000212832-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 000212832 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000347 0.000085 0.014685 0.003937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.3354901663 162 380 162 51 51 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 25 25 25 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 0 182.11519999999996 AuxInfo=1/0/N:10,12,11,9,8,7,6,13,14,4,5,3,1,2/E:(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:25O1O1NNNC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s7;s8;s9s11;s1s3s4;s2s3s5;s8;s9;s10;s10;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.207437 0.000000 2.377778 2.352552 0.000000 2.312010 4.719394 2.371235 0.000000 2.621976 2.336884 2.393979 4.224989 0.000000 3.682842 2.723342 1.458820 2.745282 3.702509 0.000000 4.596952 3.202707 2.497403 3.519102 4.496706 1.422505 0.000000 4.423013 3.525503 2.468239 3.247509 4.565550 1.413378 2.472579 0.000000 5.888338 4.262368 3.774006 4.478137 5.828976 2.428298 1.418214 2.812917 0.000000 4.638853 3.364336 2.943730 4.010371 4.372301 2.560572 1.514033 3.863137 2.554498 0.000000 5.762396 4.519954 3.769581 4.283023 5.889088 2.449137 2.863852 1.411788 2.448802 4.377464 0.000000 6.382758 4.824687 4.273585 4.803543 6.420963 2.815142 2.471211 2.438586 1.413071 3.859808 1.413738 0.000000 1.276940 3.669436 1.421049 1.380682 2.852511 2.492445 3.440947 3.258240 4.666997 3.731899 4.546450 5.121595 0.000000 2.952630 1.262865 1.458196 3.750009 1.371432 2.470797 3.246607 3.392804 4.518870 3.359792 4.635105 5.090970 2.546381 0.000000 4.220255 3.773341 2.659366 3.333744 4.442377 2.167271 3.453424 1.095548 3.908087 4.726386 2.186118 3.439284 3.232762 3.479217 0.000000 6.701638 4.966555 4.661419 5.302349 6.587429 3.422495 2.170189 3.909269 1.096395 2.749613 3.439744 2.175363 5.520080 5.308539 5.004381 0.000000 4.825661 2.729370 3.081351 4.668368 3.941700 2.942616 2.156585 4.241146 3.189946 1.106008 4.848256 4.419971 4.079553 2.982690 5.010625 3.379729 0.000000 3.916506 3.704311 2.762616 3.435826 4.074594 2.820226 2.182614 4.190544 3.367175 1.105271 4.912065 4.577060 3.157980 3.323886 4.911473 3.639058 1.777852 0.000000 5.623505 4.341491 4.017882 4.802915 5.438418 3.467505 2.171907 4.641061 2.664862 1.103010 4.888414 4.074027 4.714365 4.447205 5.596632 2.405241 1.790288 1.791364 0.000000 6.492937 5.346264 4.644988 4.999812 6.669703 3.441598 3.958879 2.178071 3.444462 5.472344 1.095082 2.184455 5.328153 5.472792 2.522953 4.348046 5.917932 5.989961 5.964574 0.000000 7.457474 5.806630 5.369263 5.781313 7.497799 3.910783 3.457533 3.434290 2.176708 4.730236 2.180111 1.095679 6.190089 6.156695 4.351399 2.500825 5.290838 5.499122 4.753021 2.519931 0.000000 3.240168 4.794532 2.580683 1.017985 4.783838 2.367553 2.992323 2.699737 3.707375 3.750933 3.495412 3.926961 2.112218 4.038151 3.014460 4.539591 4.539197 3.395127 4.431004 4.224486 4.852075 0.000000 2.498900 5.632861 3.287701 1.017420 4.837295 3.762361 4.479217 4.178937 5.392001 4.851436 5.157866 5.690739 2.049723 4.578848 4.151318 6.162470 5.534384 4.144832 5.574956 5.787696 6.617298 1.768294 0.000000 3.560715 2.558322 3.315649 5.241184 1.017314 4.508250 5.205391 5.337935 6.497694 4.979154 6.609474 7.108451 3.869622 2.043809 5.204700 7.201012 4.355217 4.772812 5.998597 7.367373 8.158227 5.778476 5.846090 0.000000 1.798280 3.241834 2.539661 3.791030 1.032694 3.986211 4.855866 4.820190 6.220945 4.727224 6.199901 6.793621 2.433663 2.081781 4.608496 7.003454 4.490072 4.211200 5.783341 6.957931 7.887777 4.525988 4.221499 1.808501 0.000000 C9H11N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:10,12,11,9,8,7,6,13,14,4,5,3,1,2/E:(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:25O1O1NNNC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s7;s8;s9s11;s1s3s4;s2s3s5;s8;s9;s10;s10;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0865444 0.5426732 0.4776974 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= 5671 NPrTT= 29247 LenC2= 5368 LenP2D= 18602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.95D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -663.121599557708 -662.815474347527 0.306125210182 -663.352125656608 -0.536651309081 -663.457415947468 -0.105290290860 -663.473072037483 -0.015656090015 -663.486895091208 -0.013823053725 -663.487991438716 -0.001096347508 -663.488051081828 -0.000059643113 -663.488065440573 -0.000014358745 -663.488027955704 0.000037484869 -663.488027073219 0.000000882485 -663.488028319779 -0.000001246560 -663.488028294677 0.000000025102 -663.488028332619 -0.000000037942 -663.488028333866 -0.000000001247 -663.488028333920 -0.000000000054 -663.488028333925 -0.000000000005 -663.488028333914 0.000000000011 -663.488028334 18 6.603264049955e+02 -3.343688818963e+03 1.122538895467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 2.83D+02 7.31D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 9.45D+01 1.88D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 3.14D-01 7.65D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 1.66D-04 1.06D-03. 55 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 4.25D-08 2.14D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 4.10D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 1.46D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.938 -0.931 105.343 3.429 -8.187 98.815 298.852 11.391 189.420 8.797 -22.643 181.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1108.700S 2017-11-18T00:06:18.000+01:00 -18.74886 -18.72896 -14.05334 -14.03233 -14.00565 -10.04855 -10.03020 -9.95601 -9.93066 -9.91997 -9.91873 -9.91765 -9.91507 -9.89433 -0.98182 -0.95225 -0.87267 -0.83847 -0.81719 -0.78242 -0.71042 -0.68521 -0.62892 -0.60977 -0.57446 -0.54825 -0.53106 -0.51224 -0.48831 -0.47763 -0.45689 -0.44029 -0.43255 -0.39905 -0.39463 -0.37831 -0.37612 -0.37120 -0.35722 -0.35063 -0.34955 -0.32506 -0.31853 -0.31593 -0.24977 -0.24433 -0.23515 -0.23095 -0.22625 -0.21989 -0.21305 -0.05527 -0.04686 -0.03154 0.02423 0.05351 0.07246 0.07822 0.09448 0.09713 0.10333 0.12437 0.12849 0.13568 0.14390 0.14928 0.15168 0.15642 0.16406 0.17341 0.19428 0.21000 0.21590 0.22351 0.24556 0.24845 0.25596 0.27013 0.28123 0.28919 0.30226 0.30640 0.31640 0.32497 0.33773 0.34808 0.35587 0.36063 0.36563 0.37150 0.39638 0.40134 0.40460 0.41925 0.42552 0.43667 0.43990 0.44424 0.45725 0.47577 0.48557 0.50526 0.52226 0.52448 0.53311 0.55088 0.56004 0.58893 0.60785 0.61037 0.63148 0.64070 0.67443 0.70254 0.72474 0.73187 0.75630 0.76484 0.78071 0.81208 0.84777 0.85791 0.88943 0.90593 0.91131 0.92093 0.94794 0.97019 0.98193 0.98872 1.02609 1.02904 1.04300 1.07893 1.11613 1.12434 1.13620 1.16338 1.19063 1.21288 1.27994 1.30440 1.34296 1.36341 1.46897 1.53665 1.64511 1.74205 22.28383 22.38133 22.40893 22.53376 22.57015 22.63384 22.65323 22.67515 22.77508 31.44633 31.47034 31.54783 41.53252 41.57746 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 O O N N N C C C C C C C C C H H H H H H H H H H H -0.332513 -0.278399 -0.367810 -0.634834 -0.641006 0.224141 0.391527 -0.320762 -0.397385 -0.821997 -0.233472 -0.229856 0.281123 0.258917 0.257109 0.236431 0.277360 0.231235 0.220825 0.233877 0.229864 0.352098 0.344433 0.331732 0.387363 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 O O N N N C C C C C C C C C -0.332513 -0.278399 -0.367810 0.061697 0.078090 0.224141 0.391527 -0.063653 -0.160954 -0.092577 0.000404 0.000008 0.281123 0.258917 0.00000 -8.23018782e-01 1.12577175e+00 5.80110866e-01 1.56937547e+02 -9.30557563e-01 1.05342689e+02 3.42921593e+00 -8.18673832e+00 9.88149408e+01 -9.6078 -0.0008 -0.0007 -0.0005 3.2663 8.9335 38.8248 65.2191 86.3351 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 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 38.8147 65.2069 86.3332 104.0617 122.2218 130.8475 183.7544 225.2879 303.4982 316.2525 376.3903 415.7092 424.2014 451.5208 462.1585 505.3132 517.6813 538.6853 549.1016 575.6906 588.6124 632.4639 681.6852 702.5047 725.1026 733.0834 769.2477 791.5979 798.6937 872.2898 948.5103 957.9628 987.1597 990.7729 1037.8834 1043.2240 1048.8308 1070.7056 1109.1889 1124.7058 1173.3572 1203.2081 1260.6373 1281.3115 1326.6136 1371.8182 1384.8406 1397.4618 1433.1855 1463.6376 1478.3253 1486.4677 1521.7606 1579.3116 1588.5547 1612.1217 1636.6766 1674.4045 2982.2219 3063.9324 3090.9656 3125.1210 3136.9019 3148.5416 3167.2244 3321.1744 3535.6525 3644.0246 3690.9795 4.5846 5.3885 5.1299 6.0342 5.4771 1.1000 2.7839 5.7838 4.0002 3.4451 4.4902 5.7100 4.6286 3.1459 3.1022 1.1826 3.7042 1.6804 1.5126 1.5361 3.9166 4.3431 4.4106 7.9831 2.9287 6.0842 1.4203 4.6210 1.1439 1.2963 1.3794 4.8321 1.6364 1.3313 2.7450 2.0515 1.7510 2.1560 2.2593 1.9483 1.0604 2.6549 3.4597 1.4756 2.5964 8.0060 4.5064 1.2314 2.1015 1.0639 1.3815 1.9408 1.9542 1.1984 6.1311 6.3958 2.5266 7.8481 1.0369 1.0971 1.0997 1.0865 1.0888 1.0947 1.1009 1.0621 1.0450 1.0908 1.1048 0.0041 0.0135 0.0225 0.0385 0.0482 0.0111 0.0554 0.1730 0.2171 0.2030 0.3748 0.5814 0.4907 0.3779 0.3904 0.1779 0.5849 0.2873 0.2687 0.3000 0.7995 1.0236 1.2076 2.3212 0.9072 1.9265 0.4952 1.7061 0.4299 0.5811 0.7312 2.6127 0.9396 0.7700 1.7422 1.3154 1.1349 1.4563 1.6377 1.4521 0.8601 2.2646 3.2395 1.4273 2.6922 8.8768 5.0919 1.4169 2.5433 1.3429 1.7788 2.5266 2.6664 1.7611 9.1158 9.7935 3.9876 12.9640 5.4332 6.0682 6.1903 6.2521 6.3127 6.3937 6.5066 6.9022 7.6971 8.5338 8.8675 0.2180 0.0246 0.9467 8.9200 0.3927 1.2312 1.9802 8.9979 2.2174 11.1819 14.2493 2.8646 6.4677 5.1673 6.8033 137.4433 10.3849 37.8339 18.6889 170.5634 32.6188 16.2582 0.4510 3.7384 26.0221 19.9467 38.0532 1.8339 166.4314 1.0677 0.7047 4.6622 0.8685 0.1314 20.3219 8.1502 3.0214 35.8193 9.0793 6.1296 0.8783 3.9742 7.6680 0.9025 395.9824 11.4915 219.9695 15.9447 2.0576 24.6677 15.2035 41.1717 504.9317 230.7249 2.2797 3.2142 52.1748 426.8260 17.7194 9.2808 20.5148 4.9678 4.9437 24.9392 20.2183 174.3747 43.9758 84.4353 64.3358 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.07 0.14 -0.01 0.05 -0.18 0.00 -0.01 -0.03 -0.01 -0.08 0.14 -0.01 0.01 -0.10 0.00 -0.01 -0.03 0.01 0.11 0.05 -0.01 -0.14 -0.09 0.01 0.09 0.06 0.04 0.26 0.13 -0.01 -0.16 -0.09 0.00 -0.04 -0.01 0.00 -0.05 0.09 -0.01 0.02 -0.11 -0.01 -0.22 -0.14 0.02 0.18 0.12 0.19 0.30 0.21 -0.07 0.39 0.15 0.02 0.21 0.10 -0.02 -0.27 -0.14 0.00 -0.06 -0.01 -0.01 -0.07 0.08 -0.02 -0.10 0.21 -0.01 0.03 -0.16 0.00 -0.02 -0.01 0.01 0.08 -0.21 0.01 -0.08 0.25 0.01 -0.02 0.05 0.01 -0.10 0.27 0.00 0.09 -0.27 0.01 0.00 0.03 -0.04 0.01 0.01 0.06 -0.01 0.00 -0.04 0.02 -0.06 -0.10 0.02 0.05 0.06 0.00 -0.07 0.01 0.01 -0.10 0.01 -0.01 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