Gaussian 09 GINC-KIMIK2072 CBGUSER 000228067 EM64L-G09RevD.01 7-Jan-2018 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 168.06389999999993 0 1 AuxInfo=1/0/N:11,10,9,12,8,6,7,1,2,4,3,5/E:(6,7)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNCCCCCHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s8;s1s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9323.inp" -scrdir="/scratch/" chk=000228067.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 000228067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 6 7 6 7 8 8 9 11 10 13 14 12 15 16 17 18 19 20 21 1.4308 0.9784 1.2109 1.2114 1.2106 1.2117 1.5694 1.5622 1.5367 1.516 1.528 1.1153 1.1146 1.535 1.1087 1.1109 1.1042 1.0994 1.1053 1.1041 1.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 2 2 4 3 3 5 6 6 6 7 7 9 8 8 8 10 10 13 9 9 9 12 12 15 8 8 8 17 17 18 1 1 1 10 10 20 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 4 8 8 5 8 8 7 9 11 9 11 11 10 13 14 13 14 14 12 15 16 15 16 16 17 18 19 18 19 19 10 20 21 20 21 21 110.8543 127.24 116.163 116.5548 126.998 116.4381 116.4946 108.6206 109.187 106.8569 107.1726 109.886 114.9843 113.2716 108.8405 109.6061 109.7695 110.6476 104.3091 110.8555 111.4324 110.8012 109.8461 108.6109 105.1103 112.4703 112.0268 111.4256 107.59 105.972 106.9944 109.7678 109.7216 102.5864 112.3724 112.3412 109.6025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 2 2 2 4 4 4 3 3 3 5 5 5 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 9 9 9 8 8 8 13 13 13 14 14 14 9 9 9 15 15 15 16 16 16 1 1 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 20 21 7 9 11 7 9 11 6 9 11 6 9 11 10 13 14 10 13 14 10 13 14 17 18 19 17 18 19 17 18 19 12 15 16 12 15 16 12 15 16 1 20 21 1 20 21 1 20 21 67.3685 -56.5832 -173.0202 61.7069 178.2668 -56.7923 -120.4808 -3.9209 121.02 -145.0856 97.0675 -28.5162 37.7269 -80.12 154.2963 174.4628 52.0655 -61.4352 -68.0603 169.5424 56.0417 54.4041 -67.9932 178.5061 48.3878 -72.9522 167.2161 -69.2831 169.3769 49.5451 169.7235 48.3835 -71.4483 172.6557 49.9833 -66.6767 -65.465 171.8625 55.2026 49.1235 -73.5489 169.7911 170.6349 -66.974 57.1788 -65.7771 56.614 -179.2332 48.6776 171.0687 -64.7785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4017 LenP2D= 14075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.23D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00216 0.00245 0.00297 0.00315 0.00394 0.01283 0.03433 0.03693 0.04052 0.04786 0.04796 0.04828 0.05485 0.05551 0.05756 0.05831 0.06012 0.06414 0.08046 0.08398 0.08466 0.11722 0.11950 0.12442 0.13929 0.15537 0.15921 0.15958 0.16144 0.16176 0.16511 0.21623 0.21945 0.22359 0.23948 0.24859 0.25506 0.25725 0.26446 0.26948 0.28962 0.29297 0.30233 0.31879 0.32134 0.32212 0.32593 0.32760 0.32864 0.33162 0.33249 0.33287 0.33761 0.41614 0.51567 0.67473 0.95257 0.99560 1.00538 RFO step: Lambda=-1.21614851D-07. 1 2 0.00103334 0.00000074 0.00000069 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.77282 1.87188 2.42246 2.41529 2.41547 2.42433 2.99450 2.98285 2.90022 2.88194 2.92349 2.08818 2.08873 2.91614 2.09583 2.08884 2.08045 2.08570 2.07946 2.10058 2.08511 1.90711 2.19928 2.02282 2.06061 2.19846 2.06130 2.02256 1.79832 1.91844 1.87950 1.88226 1.92684 2.04296 1.98186 1.87813 1.88925 1.91971 1.92452 1.86618 1.93249 1.92868 1.94053 1.90197 1.88570 1.87273 1.93208 1.90675 1.92249 1.90800 1.89295 1.90124 1.95486 1.94274 1.82095 1.92372 1.92927 1.88897 1.16239 -1.00015 -3.03351 0.99361 2.99616 -1.04326 -2.17911 -0.17656 2.06721 -2.20079 2.05387 -0.19784 0.98282 -1.04570 2.98578 -3.07195 1.08228 -0.92883 -1.12355 3.03068 1.01957 1.06057 -1.06839 -3.07950 0.92285 -1.17914 3.01631 -1.02824 -3.13023 1.06521 3.09333 0.99133 -1.09641 3.08439 0.97531 -1.10234 -1.09311 3.08100 1.00334 0.96081 -1.14826 3.05727 3.08725 -1.02279 1.06471 -1.07109 1.10205 -3.09364 0.95834 3.13148 -1.06421 -0.00003 -0.00001 -0.00014 0.00010 0.00001 -0.00005 -0.00002 -0.00006 0.00007 -0.00003 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00005 -0.00006 0.00001 -0.00005 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 0.00004 0.00010 0.00002 0.00003 0.00008 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00005 -0.00004 -0.00001 -0.00017 0.00017 0.00014 -0.00009 0.00003 -0.00008 0.00004 -0.00002 0.00011 -0.00010 0.00004 0.00002 0.00001 -0.00010 0.00000 0.00001 -0.00001 0.00007 -0.00008 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00007 -0.00003 0.00000 -0.00001 0.00004 0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00003 0.00085 0.00080 0.00074 0.00098 0.00093 0.00086 -0.00189 -0.00183 -0.00178 -0.00154 -0.00148 -0.00142 -0.00013 -0.00016 -0.00001 -0.00005 -0.00008 0.00007 -0.00008 -0.00011 0.00004 -0.00016 -0.00013 -0.00009 -0.00035 -0.00032 -0.00029 -0.00027 -0.00024 -0.00020 -0.00030 -0.00039 -0.00040 -0.00033 -0.00043 -0.00043 -0.00043 -0.00053 -0.00054 -0.00038 -0.00039 -0.00042 -0.00033 -0.00033 -0.00037 -0.00033 -0.00033 -0.00037 -0.00008 -0.00003 -0.00014 0.00005 0.00001 -0.00001 -0.00011 -0.00031 0.00021 -0.00014 -0.00013 0.00012 -0.00005 0.00000 -0.00003 0.00003 -0.00003 0.00006 -0.00008 -0.00002 0.00002 0.00009 0.00019 -0.00027 0.00008 -0.00017 0.00018 -0.00001 0.00021 -0.00016 -0.00017 0.00007 0.00030 -0.00020 0.00008 0.00020 -0.00021 -0.00010 0.00016 -0.00014 -0.00006 0.00019 -0.00006 0.00001 0.00000 -0.00008 0.00002 -0.00012 0.00000 -0.00016 0.00027 -0.00002 -0.00006 -0.00012 -0.00001 0.00011 -0.00001 0.00008 -0.00006 -0.00007 -0.00010 0.00050 0.00062 0.00013 0.00060 0.00072 0.00023 -0.00037 -0.00032 -0.00033 -0.00067 -0.00063 -0.00063 -0.00016 -0.00022 -0.00006 0.00005 -0.00002 0.00015 0.00037 0.00030 0.00047 0.00151 0.00176 0.00187 0.00120 0.00146 0.00156 0.00100 0.00126 0.00136 -0.00084 -0.00094 -0.00092 -0.00060 -0.00070 -0.00069 -0.00074 -0.00083 -0.00082 -0.00025 -0.00037 -0.00020 -0.00005 -0.00017 0.00000 -0.00014 -0.00026 -0.00009 -0.00007 -0.00002 -0.00014 0.00006 0.00003 0.00003 -0.00001 -0.00029 0.00024 -0.00006 -0.00012 0.00014 -0.00002 0.00002 -0.00005 0.00002 -0.00004 0.00006 -0.00008 -0.00001 0.00003 0.00011 0.00019 -0.00022 0.00004 -0.00018 0.00001 0.00017 0.00035 -0.00024 -0.00015 -0.00001 0.00034 -0.00022 0.00019 0.00010 -0.00018 -0.00008 0.00017 -0.00024 -0.00006 0.00020 -0.00006 0.00008 -0.00008 -0.00008 0.00001 -0.00011 -0.00001 -0.00018 0.00034 -0.00005 -0.00006 -0.00013 0.00003 0.00013 -0.00002 0.00005 -0.00003 -0.00005 -0.00007 0.00135 0.00142 0.00086 0.00158 0.00165 0.00110 -0.00226 -0.00215 -0.00210 -0.00221 -0.00211 -0.00206 -0.00029 -0.00038 -0.00007 0.00000 -0.00009 0.00022 0.00029 0.00019 0.00051 0.00135 0.00164 0.00178 0.00085 0.00113 0.00127 0.00074 0.00103 0.00117 -0.00114 -0.00133 -0.00132 -0.00094 -0.00113 -0.00112 -0.00117 -0.00136 -0.00135 -0.00064 -0.00076 -0.00063 -0.00038 -0.00050 -0.00037 -0.00047 -0.00059 -0.00046 2.77274 1.87186 2.42232 2.41534 2.41550 2.42436 2.99449 2.98256 2.90046 2.88188 2.92337 2.08832 2.08871 2.91616 2.09577 2.08886 2.08041 2.08576 2.07937 2.10057 2.08514 1.90722 2.19946 2.02260 2.06065 2.19828 2.06131 2.02273 1.79867 1.91820 1.87936 1.88225 1.92718 2.04274 1.98205 1.87823 1.88908 1.91963 1.92470 1.86594 1.93243 1.92888 1.94047 1.90205 1.88562 1.87265 1.93209 1.90664 1.92248 1.90782 1.89329 1.90119 1.95480 1.94260 1.82098 1.92384 1.92925 1.88902 1.16236 -1.00020 -3.03358 0.99496 2.99758 -1.04239 -2.17753 -0.17491 2.06830 -2.20306 2.05172 -0.19994 0.98060 -1.04781 2.98372 -3.07224 1.08189 -0.92890 -1.12355 3.03059 1.01979 1.06086 -1.06819 -3.07899 0.92420 -1.17751 3.01808 -1.02739 -3.12910 1.06649 3.09407 0.99236 -1.09524 3.08325 0.97398 -1.10367 -1.09405 3.07987 1.00222 0.95964 -1.14962 3.05591 3.08661 -1.02355 1.06408 -1.07147 1.10156 -3.09400 0.95787 3.13089 -1.06466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000025 0.004416 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.202917e-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 1 1 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 6 7 6 7 8 8 9 11 10 13 14 12 15 16 17 18 19 20 21 1.4673 0.9906 1.2819 1.2781 1.2782 1.2829 1.5846 1.5785 1.5347 1.5251 1.547 1.105 1.1053 1.5432 1.1091 1.1054 1.1009 1.1037 1.1004 1.1116 1.1034 -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 = 0.0|-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 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 12 2 2 4 3 3 5 6 6 6 7 7 9 8 8 8 10 10 13 9 9 9 12 12 15 8 8 8 17 17 18 1 1 1 10 10 20 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 4 8 8 5 8 8 7 9 11 9 11 11 10 13 14 13 14 14 12 15 16 15 16 16 17 18 19 18 19 19 10 20 21 20 21 21 109.2691 126.0093 115.8991 118.0644 125.9624 118.1039 115.8841 103.0359 109.9184 107.6876 107.8453 110.4 117.053 113.5521 107.6089 108.2462 109.9913 110.2671 106.9243 110.7236 110.5051 111.1843 108.9749 108.0428 107.2996 110.6998 109.2486 110.1507 109.3203 108.4579 108.9333 112.005 111.3106 104.3326 110.2209 110.5392 108.2299 -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|-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 22 22 22 2 2 2 4 4 4 3 3 3 5 5 5 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 9 9 9 8 8 8 13 13 13 14 14 14 9 9 9 15 15 15 16 16 1 1 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 10 20 21 7 9 11 7 9 11 6 9 11 6 9 11 10 13 14 10 13 14 10 13 14 17 18 19 17 18 19 17 18 19 12 15 16 12 15 16 12 15 16 1 20 21 1 20 21 1 20 66.6002 -57.3041 -173.8073 56.9296 171.6673 -59.7743 -124.8539 -10.1162 118.4422 -126.0962 117.6782 -11.3351 56.3112 -59.9143 171.0724 -176.0099 62.0098 -53.2183 -64.3747 173.6451 58.4169 60.7661 -61.2141 -176.4422 52.8757 -67.5599 172.8216 -58.9136 -179.3491 61.0323 177.2347 56.7991 -62.8194 176.7224 55.8813 -63.1597 -62.6308 176.5282 57.4872 55.0505 -65.7905 175.1685 176.8864 -58.6014 61.0032 -61.3691 63.143 -177.2523 54.9086 179.4207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.06389999999993 AuxInfo=1/0/N:11,10,9,12,8,6,7,1,2,4,3,5/E:(6,7)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNCCCCCHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s8;s1s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.317633 0.000000 5.264911 3.823510 0.000000 6.324076 2.169388 4.543760 0.000000 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0.08054 0.04200 0.04205 0.04799 -0.00823 0.18910 0.29880 -0.42455 -1.87826 0.23514 0.24759 -0.00122 -0.27248 0.75395 -0.50681 0.08720 0.07488 -0.01766 -0.11080 -0.25679 -0.02423 -0.20616 -0.27450 -0.10039 -0.14040 -0.20003 0.13945 -0.03473 0.04108 -0.36644 -0.06087 0.03499 -0.02511 0.00551 -0.00072 -0.02266 0.03038 -0.00453 0.00315 0.00188 -0.01091 -0.01978 -0.00276 0.00077 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13230 0.85954 0.94495 0.88923 1.14147 1.04100 1.27874 0.39641 0.24738 0.48959 1.13262 0.85887 0.98553 0.90949 1.01270 1.25861 1.07400 0.20309 0.37950 0.34153 1.13261 0.85889 0.98429 0.91437 1.04096 1.06552 1.24007 0.33021 0.23993 0.35568 1.13261 0.85890 0.98578 0.90979 1.35591 0.97615 1.01538 0.40098 0.20384 0.30684 1.13262 0.85887 0.98594 0.91046 1.02499 1.36853 0.94966 0.31473 0.42605 0.18208 1.15954 0.83054 0.90508 0.53911 1.00163 0.98898 0.97831 0.11893 0.12564 0.24566 1.15955 0.83058 0.90876 0.53090 0.97613 1.01012 0.98343 0.25499 0.13711 0.09923 1.17457 0.81363 0.75986 0.50222 0.83564 0.75298 0.89460 0.00367 -0.00136 -0.01214 1.17424 0.81420 0.72110 0.65255 0.83780 0.90936 0.93447 0.03020 0.15272 0.22310 1.17426 0.81419 0.72373 0.62626 0.85703 0.90153 0.91906 0.05251 0.16594 0.17643 1.17414 0.81434 0.72187 0.71954 0.96340 0.95111 0.83843 0.24453 0.21947 0.10838 1.17439 0.81423 0.74351 0.60995 0.76718 0.91530 0.91252 0.05463 0.18487 0.17243 0.50256 0.24591 0.50530 0.24019 0.51267 0.26257 0.50984 0.24875 0.50367 0.22561 0.50658 0.25229 0.50137 0.23013 0.51771 0.28262 0.51461 0.26490 0.49470 0.16604 -2.1277 0.0864 1.6311 2.6824 -86.6746 -76.4828 -69.3712 -2.8458 7.9377 -0.3891 -9.1650 1.0267 8.1383 -2.8458 7.9377 -0.3891 54.1918 4.5087 -0.0742 -12.1033 40.6325 -20.9754 7.5939 -0.2549 3.0680 0.0471 -2314.9293 -634.3092 -353.4559 -110.3631 84.7953 22.4156 -8.3115 21.3161 11.6613 -381.2834 -382.4183 -159.7797 4.1094 10.7697 -2.1176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06389999999993 AuxInfo=1/0/N:11,10,9,12,8,6,7,1,2,4,3,5/E:(6,7)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNCCCCCHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s8;s1s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.470802 0.000000 5.705598 3.548818 0.000000 6.499179 2.281182 4.613872 0.000000 5.672782 3.206311 2.281501 3.525956 0.000000 6.389897 1.281911 3.485174 1.278213 2.822846 0.000000 5.374954 2.830580 1.278115 3.475813 1.282901 2.476071 0.000000 5.072194 2.434924 2.454756 2.459816 2.430102 1.584623 1.578456 0.000000 3.853190 3.717466 3.458675 2.736347 2.929475 2.554113 2.516282 1.534733 0.000000 2.496222 4.991192 3.576753 4.281709 3.583496 3.961964 3.062259 2.578024 1.547043 0.000000 5.524190 2.924910 2.740389 3.458801 3.710054 2.511038 2.548630 1.525058 2.609644 3.174465 0.000000 1.467311 6.242560 5.022547 5.083749 4.643969 5.090523 4.419921 3.929548 2.542486 1.543155 4.615501 0.000000 4.148520 3.996775 4.385413 2.600074 3.911382 2.767437 3.470994 2.145357 1.105020 2.187075 2.853671 2.808687 0.000000 4.143022 3.876173 3.838458 2.615043 2.592056 2.703380 2.701543 2.153919 1.105307 2.190820 3.524242 2.752116 1.775917 0.000000 2.757406 5.121693 2.985759 4.770038 3.128874 4.257870 2.680373 2.813409 2.196680 1.109063 3.475326 2.173550 3.108436 2.577957 0.000000 2.691112 5.280368 3.779105 4.772303 4.338851 4.344994 3.539997 2.878277 2.202518 1.105364 2.903926 2.158654 2.528304 3.113369 1.783522 0.000000 6.548949 2.575893 2.738872 3.810536 3.943410 2.683696 2.783760 2.173655 3.544635 4.180172 1.100924 5.659978 3.828804 4.320932 4.315867 3.938151 0.000000 5.696620 3.332919 3.834584 3.421953 4.555993 2.789742 3.508118 2.157262 2.843665 3.504207 1.103707 4.746899 2.643655 3.816869 4.087614 3.102202 1.798396 0.000000 5.002264 3.910175 2.614645 4.405979 4.027755 3.483130 2.792734 2.166314 2.901136 2.887504 1.100400 4.355113 3.274218 3.889979 3.053000 2.362501 1.786065 1.793653 0.000000 2.138719 6.328128 5.258679 5.028811 4.409489 5.164082 4.501510 4.202447 2.780946 2.191509 5.181776 1.111579 3.161052 2.527805 2.536607 3.088152 6.164303 5.392150 5.057868 0.000000 2.042560 6.467719 5.739526 5.055304 5.346365 5.250856 5.062982 4.252271 2.801936 2.189424 4.812514 1.103391 2.615934 3.098769 3.095259 2.506652 5.900616 4.686929 4.660571 1.794563 0.000000 0.990555 7.605726 5.458423 6.829525 5.461506 6.605168 5.241991 5.235891 4.156058 2.736240 5.753575 2.023239 4.671275 4.349240 2.583553 3.047571 6.702525 6.099996 5.164660 2.394280 2.877275 0.000000 1.3931596 0.5345115 0.4748726 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4001 LenP2D= 13992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -680.628715495292 -680.430463576158 0.198251919134 -677.875325095202 2.555138480956 -680.376719610203 -2.501394515001 -680.881913071612 -0.505193461409 -680.703464253475 0.178448818137 -681.080551129017 -0.377086875542 -681.133891083153 -0.053339954136 -681.131095108240 0.002795974913 -681.132739272375 -0.001644164135 -681.138451416589 -0.005712144214 -681.138523770160 -0.000072353571 -681.138583111786 -0.000059341626 -681.138589082338 -0.000005970552 -681.138672582231 -0.000083499893 -681.138671990627 0.000000591604 -681.138672681345 -0.000000690718 -681.138672844922 -0.000000163577 -681.138672880902 -0.000000035980 -681.138672884196 -0.000000003294 -681.138672884224 -0.000000000028 -681.138672884233 -0.000000000009 -681.138672884259 -0.000000000025 -681.138672884 23 6.793683476347e+02 -3.153954520671e+03 1.015002525388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.37109158e-01 3.40009304e-02 6.41738349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024271460 0.001568434 0.011826409 0.089875203 0.036078713 0.022912354 -0.030432218 0.081181551 0.045577790 -0.018362363 -0.086933716 -0.041620530 0.034200545 -0.007766866 -0.092300691 -0.058462066 0.047253005 0.009649932 0.003732903 -0.065066568 0.037775257 -0.014157233 -0.009113163 0.013341795 0.002396406 -0.009136028 -0.006714009 0.000135678 0.001575839 0.003432707 -0.000316532 0.009076306 0.015314202 0.003205293 -0.005338178 0.002975250 0.001633084 0.006944943 0.000405043 0.001631962 0.002673187 0.003901640 -0.001348484 -0.000324329 -0.002710412 -0.001541356 -0.002762100 -0.003487777 0.000762558 -0.001022388 -0.003978563 -0.000700955 -0.004672949 -0.002049428 -0.000016684 -0.002279418 -0.003827979 0.006117497 -0.002539660 -0.005137068 0.006620785 0.001147853 -0.003137624 -0.000702562 0.009455533 -0.002148300 0.092300691 0.028174250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -681.168200450161 -681.168227256619 -0.000026806457 -681.168224820763 0.000002435856 -681.168227440720 -0.000002619958 -681.168227482983 -0.000000042263 -681.168227502314 -0.000000019331 -681.168227506536 -0.000000004222 -681.168227508221 -0.000000001685 -681.168227508239 -0.000000000018 -681.168227508233 0.000000000006 -681.168227508 10 6.783467475065e+02 -3.124007843541e+03 1.000851377403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.840169 -18.839305 -18.837176 -18.836606 -18.774509 -14.238862 -14.238505 -10.049061 -9.964616 -9.948255 -9.937947 -9.931184 -1.153156 -1.141538 -0.996169 -0.995553 -0.941432 -0.830847 -0.737625 -0.678840 -0.657442 -0.647745 -0.575534 -0.535997 -0.525590 -0.512234 -0.488766 -0.484181 -0.471537 -0.469493 -0.456207 -0.440427 -0.409389 -0.402939 -0.396570 -0.383271 -0.375123 -0.349177 -0.333814 -0.304461 -0.301911 -0.293302 -0.288713 -0.280188 -0.273429 -0.272199 -0.235290 -0.161002 -0.157295 -0.000968 0.006804 0.022860 0.058015 0.066850 0.077908 0.095117 0.101337 0.105932 0.118020 0.127187 0.133986 0.145404 0.150967 0.165454 0.172767 0.182137 0.199848 0.202829 0.205979 0.229784 0.237818 0.244523 0.267042 0.274632 0.298025 0.303131 0.319601 0.349070 0.355437 0.360304 0.390074 0.420481 0.436213 0.443165 0.458040 0.480434 0.511783 0.514767 0.543863 0.564614 0.571405 0.601588 0.616335 0.630816 0.639830 0.662975 0.671499 0.689472 0.702314 0.738617 0.762154 0.777906 0.785615 0.812479 0.830746 0.838036 0.869241 0.890051 0.955995 0.977531 0.993050 1.013075 1.059192 1.075649 1.086562 1.104709 1.126180 1.167877 1.177831 1.221927 1.258842 1.292680 1.447409 1.548966 1.616173 1.626160 1.694394 1.765632 22.406372 22.517607 22.592959 22.601253 22.628928 31.226620 31.267605 41.406801 41.438281 41.470525 41.503736 41.543553 29.116298 29.116280 29.116330 29.116311 29.118999 22.047564 22.047292 15.958080 15.960012 15.956122 15.954779 15.956978 2.476781 2.574980 2.836094 2.834456 2.541288 1.671047 1.528477 1.617904 2.422785 1.730289 1.583609 2.567962 2.196815 1.596936 1.993364 1.411126 2.472120 2.444510 1.573792 1.399182 1.402817 1.288575 1.207187 1.393342 1.280082 1.304566 1.239881 2.464117 2.508716 2.165291 2.208908 2.349852 2.571182 2.588013 2.262281 2.832485 2.828920 2.793147 3.223524 1.459712 1.268856 1.509184 1.282178 1.184349 2.378399 1.436689 2.251000 2.173699 1.460064 1.840523 1.580949 2.276833 1.584488 1.514482 1.660695 2.001638 2.331052 1.626886 2.465903 1.547281 1.672415 1.272775 1.755144 2.014034 2.283651 2.339844 1.821890 1.837743 2.403743 2.105512 2.293183 2.199298 2.273596 2.344770 2.402296 2.390033 2.339245 2.269054 2.190284 2.423374 2.435823 2.471746 2.392669 2.422274 2.293743 2.559805 2.329922 2.293996 2.463731 2.567364 2.526553 2.703787 3.207024 2.581746 2.922475 2.890549 3.067761 2.611915 2.915501 2.611646 2.912895 2.645197 2.704156 2.690548 2.670441 2.897782 3.075330 3.137428 3.379578 3.202103 3.441385 4.637951 5.068752 4.707273 5.330254 5.366529 57.419690 57.408501 57.389835 57.395696 57.377136 80.074680 80.068949 105.852845 105.846026 105.850984 105.839005 105.838247 6.783467475065D+02 PT1313.300S Sun Jan 7 04:23:01 2018 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 O O O O O N N C C C C C H H H H H H H H H H -0.420617 -0.155951 -0.162524 -0.146164 -0.153930 0.106573 0.109201 0.276318 -0.449740 -0.410934 -0.755206 -0.349009 0.251534 0.254508 0.224752 0.241411 0.270718 0.241130 0.268506 0.199673 0.220493 0.339258 0.00000 -14.23886 -14.23851 -10.04906 -9.96462 -9.94825 -9.93795 -9.93118 -1.15316 -1.14154 -0.99617 -0.99555 -0.94143 -0.83085 -0.73762 -0.67884 -0.65744 -0.64774 -0.57553 -0.53600 -0.52559 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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 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 -18.84017 -18.83931 -18.83718 -18.83661 -18.77451 -14.23886 -14.23851 -10.04906 -9.96462 -9.94825 -9.93795 -9.93118 -1.15316 -1.14154 -0.99617 -0.99555 -0.94143 -0.83085 -0.73762 -0.67884 -0.65744 -0.64774 -0.57553 -0.53600 -0.52559 -0.51223 -0.48877 -0.48418 -0.47154 -0.46949 -0.45621 -0.44043 -0.40939 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2.9676 -88.1750 -76.7602 -69.3646 -3.0026 8.1395 -1.7475 -10.0751 1.3397 8.7353 -3.0026 8.1395 -1.7475 65.0841 -1.7580 1.5515 -15.6265 32.9842 -22.1957 7.3710 -2.7989 2.1434 1.0702 -2444.1465 -644.4328 -371.9491 -100.2835 89.2051 3.6261 -21.9329 4.2112 3.4880 -392.0593 -384.6087 -165.2280 -20.2556 6.8494 -2.8753 0 -681.1682275 5.65E-9 5.277E-5 -7.4905555,0.9960526,6.4945028,-2.2323533,6.0515288,-1.2992576 C01 [X(C5H10N2O5)] -0.8718435 -0.2049486 0.7490435 @ 0.000040732 -0.000002218 -0.000027719 -0.000148484 -0.000017862 -0.000008047 0.000009263 0.000099195 0.000018590 -0.000015884 -0.000002197 -0.000006562 0.000015526 0.000024767 0.000038994 0.000115246 -0.000020514 0.000030111 -0.000068540 -0.000181122 -0.000070763 0.000159971 0.000197961 -0.000010900 -0.000098753 0.000025887 0.000002764 0.000036516 -0.000002016 -0.000028135 -0.000023098 0.000047967 -0.000019036 -0.000007918 -0.000006299 0.000000932 -0.000011831 -0.000045613 0.000013334 0.000023182 -0.000026483 0.000021444 -0.000012094 -0.000008053 0.000020424 -0.000001700 -0.000001772 0.000006876 -0.000001278 -0.000017186 -0.000008231 0.000015104 -0.000005319 0.000012445 0.000001336 -0.000027180 -0.000020092 -0.000018575 -0.000002201 0.000007099 0.000003941 -0.000013581 0.000016953 -0.000012661 -0.000016161 0.000009518 168.06389999999993 AuxInfo=1/0/N:11,10,9,12,8,6,7,1,2,4,3,5/E:(6,7)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNCCCCCHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s8;s1s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000228067 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.06389999999993 0 1 AuxInfo=1/0/N:11,10,9,12,8,6,7,1,2,4,3,5/E:(6,7)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNCCCCCHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s8;s1s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20125.inp" -scrdir="/scratch/" chk=000228067-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 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 (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| 0.000232 0.000057 0.020326 0.005727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.033423e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.6415690062 140 328 140 47 47 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 22 22 22 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 0 168.06389999999993 AuxInfo=1/0/N:11,10,9,12,8,6,7,1,2,4,3,5/E:(6,7)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNCCCCCHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s8;s1s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.470801 0.000000 5.705597 3.548819 0.000000 6.499179 2.281180 4.613871 0.000000 5.672781 3.206311 2.281500 3.525956 0.000000 6.389897 1.281911 3.485174 1.278212 2.822846 0.000000 5.374953 2.830580 1.278114 3.475813 1.282901 2.476072 0.000000 5.072194 2.434924 2.454756 2.459815 2.430102 1.584623 1.578456 0.000000 3.853190 3.717465 3.458674 2.736347 2.929475 2.554112 2.516282 1.534732 0.000000 2.496222 4.991192 3.576753 4.281709 3.583496 3.961964 3.062260 2.578024 1.547043 0.000000 5.524190 2.924909 2.740388 3.458801 3.710053 2.511038 2.548630 1.525058 2.609644 3.174465 0.000000 1.467311 6.242560 5.022547 5.083749 4.643969 5.090523 4.419922 3.929548 2.542486 1.543155 4.615502 0.000000 4.148519 3.996775 4.385414 2.600075 3.911382 2.767437 3.470995 2.145358 1.105021 2.187075 2.853672 2.808687 0.000000 4.143022 3.876172 3.838459 2.615043 2.592057 2.703380 2.701544 2.153919 1.105307 2.190821 3.524242 2.752116 1.775918 0.000000 2.757406 5.121692 2.985758 4.770038 3.128873 4.257869 2.680372 2.813408 2.196680 1.109064 3.475326 2.173551 3.108436 2.577957 0.000000 2.691112 5.280367 3.779105 4.772302 4.338850 4.344994 3.539997 2.878277 2.202518 1.105363 2.903925 2.158655 2.528303 3.113368 1.783522 0.000000 6.548948 2.575893 2.738872 3.810535 3.943410 2.683696 2.783760 2.173655 3.544634 4.180171 1.100924 5.659979 3.828804 4.320932 4.315867 3.938150 0.000000 5.696619 3.332919 3.834584 3.421952 4.555992 2.789742 3.508118 2.157262 2.843665 3.504207 1.103707 4.746900 2.643655 3.816869 4.087614 3.102202 1.798396 0.000000 5.002263 3.910175 2.614645 4.405979 4.027754 3.483130 2.792734 2.166314 2.901135 2.887504 1.100401 4.355113 3.274218 3.889979 3.052999 2.362500 1.786065 1.793653 0.000000 2.138718 6.328127 5.258678 5.028811 4.409489 5.164082 4.501510 4.202446 2.780946 2.191509 5.181776 1.111578 3.161051 2.527804 2.536607 3.088152 6.164302 5.392150 5.057867 0.000000 2.042560 6.467719 5.739526 5.055305 5.346365 5.250856 5.062982 4.252271 2.801937 2.189424 4.812515 1.103391 2.615934 3.098768 3.095259 2.506652 5.900616 4.686930 4.660571 1.794563 0.000000 0.990555 7.605726 5.458422 6.829525 5.461506 6.605167 5.241991 5.235891 4.156058 2.736240 5.753575 2.023239 4.671275 4.349240 2.583553 3.047571 6.702524 6.099996 5.164659 2.394280 2.877275 0.000000 C5H10N2O5 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 0 168.06389999999993 AuxInfo=1/0/N:11,10,9,12,8,6,7,1,2,4,3,5/E:(6,7)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNCCCCCHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s8;s1s10;s9;s9;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3931598 0.5345116 0.4748727 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= 4278 NPrTT= 22018 LenC2= 4001 LenP2D= 13992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -680.603235621088 -680.417176070884 0.186059550205 -677.693860670088 2.723315400796 -680.198947175025 -2.505086504937 -678.576177705856 1.622769469169 -680.949947049346 -2.373769343490 -680.450596238135 0.499350811211 -681.076151891513 -0.625555653378 -681.138027056668 -0.061875165155 -681.144043251887 -0.006016195219 -681.165108353077 -0.021065101190 -681.167972948246 -0.002864595169 -681.168000409192 -0.000027460946 -681.168026518728 -0.000026109536 -681.168060569561 -0.000034050833 -681.168134832252 -0.000074262691 -681.168155419254 -0.000020587002 -681.168246724646 -0.000091305393 -681.168243812359 0.000002912287 -681.168246907209 -0.000003094850 -681.168246933084 -0.000000025874 -681.168246946484 -0.000000013401 -681.168246965186 -0.000000018702 -681.168246967280 -0.000000002094 -681.168246967319 -0.000000000039 -681.168246967338 -0.000000000019 -681.168246967 26 6.783466235308e+02 -3.124007832946e+03 1.000851393441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 2.13D+02 6.57D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 2.55D+02 4.28D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 7.22D-01 1.07D-01. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 5.37D-04 2.38D-03. 44 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 6.11D-08 2.67D-05. 5 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 3.23D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 8.58D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.577 0.737 91.161 0.840 6.836 78.888 157.448 25.859 219.653 5.101 55.401 180.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT771.800S Sun Jan 7 04:26:17 2018 -18.84017 -18.83931 -18.83718 -18.83661 -18.77451 -14.23887 -14.23850 -10.04906 -9.96462 -9.94826 -9.93795 -9.93118 -1.15316 -1.14154 -0.99617 -0.99555 -0.94143 -0.83085 -0.73762 -0.67884 -0.65744 -0.64774 -0.57553 -0.53600 -0.52559 -0.51224 -0.48877 -0.48418 -0.47154 -0.46949 -0.45621 -0.44043 -0.40939 -0.40294 -0.39657 -0.38327 -0.37512 -0.34918 -0.33381 -0.30446 -0.30191 -0.29330 -0.28871 -0.28019 -0.27343 -0.27220 -0.23529 -0.16100 -0.15730 -0.00097 0.00681 0.02286 0.05801 0.06684 0.07790 0.09512 0.10134 0.10593 0.11802 0.12718 0.13398 0.14541 0.15097 0.16545 0.17276 0.18214 0.19985 0.20283 0.20598 0.22979 0.23782 0.24452 0.26703 0.27463 0.29802 0.30312 0.31960 0.34905 0.35543 0.36030 0.39007 0.42047 0.43620 0.44315 0.45802 0.48040 0.51178 0.51476 0.54386 0.56462 0.57141 0.60158 0.61633 0.63082 0.63983 0.66297 0.67149 0.68947 0.70231 0.73862 0.76216 0.77790 0.78561 0.81248 0.83075 0.83803 0.86924 0.89005 0.95600 0.97753 0.99306 1.01307 1.05919 1.07565 1.08656 1.10471 1.12618 1.16788 1.17782 1.22194 1.25884 1.29269 1.44741 1.54897 1.61617 1.62616 1.69438 1.76562 22.40637 22.51761 22.59296 22.60125 22.62893 31.22661 31.26760 41.40680 41.43828 41.47053 41.50373 41.54355 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 O O O O O N N C C C C C H H H H H H H H H H -0.429163 -0.173882 -0.167095 -0.162368 -0.180471 0.099233 0.107417 0.304086 -0.433182 -0.406493 -0.703423 -0.328012 0.244311 0.260263 0.216086 0.234289 0.273102 0.232553 0.256635 0.195941 0.222319 0.337853 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O N N C C C C C -0.091310 -0.173882 -0.167095 -0.162368 -0.180471 0.099233 0.107417 0.304086 0.071392 0.043883 0.058867 0.090248 0.00000 -8.65303778e-01 -1.81774771e-01 7.62569120e-01 9.45766723e+01 7.36948895e-01 9.11605057e+01 8.39837643e-01 6.83617351e+00 7.88878171e+01 -0.0005 -0.0003 0.0002 8.7855 11.4116 11.7250 45.1462 53.2655 56.2095 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 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 45.1102 53.2340 56.1281 62.2775 98.0753 130.0894 166.3280 197.8623 231.6380 251.1709 289.8974 307.4701 327.2952 333.1251 393.9001 450.8497 456.4785 525.7119 605.9776 667.3880 712.3498 752.8136 762.6503 770.0799 860.1722 907.7876 975.1322 1013.2525 1036.7803 1051.6118 1084.7287 1109.2917 1176.8740 1184.2040 1225.1213 1235.7879 1263.2166 1284.4998 1306.7421 1336.8866 1361.8374 1384.5375 1393.3142 1418.6657 1425.1461 1450.6708 1460.7147 1466.4758 1472.8500 1482.5488 2958.5868 2983.2363 3014.0866 3015.9434 3047.6524 3072.4449 3085.2973 3116.6354 3133.3189 3563.1311 9.9274 9.0272 2.3145 3.8437 6.1528 2.8727 8.1590 1.1632 3.8788 3.2808 4.2126 3.1820 1.2407 2.7260 11.9128 4.4303 6.5787 5.0566 5.1015 4.7254 7.3061 3.0584 2.5613 2.5220 1.3629 2.7503 4.0102 1.5499 3.3005 2.9723 1.4710 1.7672 2.2700 4.0160 8.3537 2.9276 1.2709 1.5926 1.1075 1.2769 1.3435 1.2579 1.3297 4.3428 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