Gaussian 09 GINC-KIMIK2030 CBGUSER 000242653 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.10049999999995 0 1 AuxInfo=1/0/N:8,11,13,10,9,7,12,4,6,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,13.1/rA:21OO1NNN2N2C3CC3C3CC3C3HHHHHHHH/rB:;;;;;s3s4;s3;s5s7;s3s5;s1s8;s2s6s9;s4s6;s8;s8;s10;s11;s11;s4;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26574.inp" -scrdir="/scratch/" chk=000242653.chk nprocshared=4 mem=7GB #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 000242653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 10 11 11 13 11 21 12 7 8 10 7 13 19 9 10 12 13 9 11 14 15 12 16 17 18 20 1.4251 0.984 1.1998 1.3967 1.4676 1.4374 1.396 1.4359 1.0104 1.3947 1.3372 1.4617 1.2926 1.4215 1.5424 1.12 1.1127 1.4721 1.0799 1.1095 1.1045 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 7 7 13 9 12 3 3 4 3 3 3 11 11 14 5 5 7 3 3 5 1 1 1 8 8 17 2 2 6 4 4 6 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 21 8 10 10 13 19 19 10 13 4 9 9 11 14 15 14 15 15 7 12 12 5 16 16 8 17 18 17 18 18 6 9 9 6 20 20 110.6322 127.5647 105.5756 126.6427 115.0301 121.7259 123.188 106.6901 125.0181 130.7001 106.724 122.5741 111.7946 108.8184 110.2051 108.8212 110.8425 106.1697 109.636 129.1155 121.2478 111.3662 121.7439 126.878 110.2341 102.9134 110.2455 110.8129 112.504 109.7171 119.2752 128.7712 111.9536 124.1705 113.9725 121.8554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 8 8 10 10 7 7 7 10 10 10 7 7 8 8 13 13 19 19 7 7 19 19 10 10 9 9 13 13 12 12 3 3 4 4 3 3 3 14 14 14 15 15 15 5 5 7 7 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 13 13 13 13 9 9 10 10 12 12 13 13 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 8 17 18 4 9 4 9 11 14 15 11 14 15 5 16 5 16 3 9 3 9 6 20 6 20 7 12 3 16 2 9 4 20 5 12 5 12 1 17 18 1 17 18 1 17 18 2 6 2 6 -73.3399 168.4293 51.4617 4.7664 -175.7259 179.6559 -0.8364 80.8203 -158.9585 -42.9233 -93.0408 27.1805 143.2156 0.9222 179.7449 175.8737 -5.3036 178.6423 -0.7981 1.2833 -178.1572 0.9155 -179.5292 178.2312 -2.2134 0.0507 179.7515 -0.6008 -179.3492 179.9668 0.0245 -0.5487 179.9296 0.5191 -179.2093 -179.9238 0.3477 80.1785 -166.5607 -43.3198 -40.0411 73.2197 -163.5394 -156.4376 -43.1767 80.0641 0.4687 -179.5958 -179.8609 0.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4175 LenP2D= 14811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.00D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00334 0.01150 0.01187 0.01346 0.01449 0.01539 0.01645 0.01675 0.01829 0.01974 0.02130 0.04100 0.04889 0.05135 0.05344 0.05803 0.06143 0.09538 0.12206 0.12826 0.14015 0.14469 0.15932 0.16017 0.17479 0.20777 0.21944 0.22492 0.22931 0.24097 0.24243 0.24741 0.25000 0.25719 0.30160 0.31888 0.32334 0.32749 0.33073 0.33406 0.33776 0.35211 0.36029 0.36252 0.37005 0.38214 0.39496 0.43270 0.45042 0.45245 0.45922 0.46975 0.50774 0.55340 0.62402 0.91277 RFO step: Lambda=-1.57875993D-07. 1 2 3 0.00300749 0.00000424 0.00000000 0.00000322 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.75966 1.87348 2.37105 2.62590 2.78317 2.68237 2.61876 2.66592 1.93061 2.66173 2.52912 2.76727 2.47633 2.66670 2.92278 2.08530 2.09315 2.78339 2.05583 2.08375 2.09923 2.07394 1.92212 2.23518 1.83440 2.20858 2.01674 2.15670 2.10957 1.83920 2.13423 2.26536 1.87715 2.14060 1.95941 1.88122 1.91395 1.89909 1.93164 1.87589 1.90758 2.26818 2.10742 1.96641 2.11692 2.19947 1.95086 1.83366 1.94896 1.90235 1.92861 1.89583 2.10221 2.20423 1.97674 2.19065 1.99777 2.09477 -1.25444 2.96811 0.91622 0.10880 -3.04604 -3.13592 -0.00758 1.47134 -2.72063 -0.68352 -1.54622 0.54499 2.58210 0.00805 3.12126 3.04859 -0.12138 3.12523 -0.00136 0.00366 -3.12293 0.00463 -3.13801 3.12679 -0.01585 -0.00007 3.13654 -0.00495 -3.11656 3.13979 -0.00063 -0.00362 3.13907 0.00501 -3.13214 3.13451 -0.00264 1.15644 -3.10762 -1.02555 -0.92433 1.09479 -3.10632 -2.98182 -0.96270 1.11937 0.01029 -3.13255 -3.13677 0.00357 0.00005 0.00001 0.00014 0.00003 0.00000 0.00000 -0.00005 0.00008 -0.00002 0.00006 0.00000 0.00010 -0.00007 0.00003 0.00001 0.00000 0.00001 -0.00010 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00007 0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00005 -0.00003 -0.00005 -0.00003 0.00003 -0.00003 -0.00003 0.00004 -0.00009 0.00002 -0.00007 -0.00008 -0.00001 -0.00009 0.00004 -0.00004 0.00012 0.00002 -0.00004 0.00007 0.00000 -0.00004 0.00013 0.00002 -0.00021 0.00001 -0.00001 0.00001 0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00005 0.00007 0.00000 0.00023 -0.00023 -0.00001 0.00002 0.00001 -0.00003 -0.00006 -0.00001 0.00005 0.00008 0.00010 0.00009 -0.00017 -0.00015 0.00005 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00042 0.00052 0.00035 0.00029 0.00042 -0.00027 -0.00015 0.00213 0.00243 0.00247 0.00279 0.00310 0.00313 0.00034 -0.00025 -0.00019 -0.00078 0.00008 -0.00006 -0.00032 -0.00046 -0.00009 0.00002 0.00030 0.00041 0.00028 0.00018 -0.00039 0.00024 -0.00021 -0.00009 0.00017 0.00005 -0.00008 0.00001 0.00004 0.00013 -0.00073 -0.00066 -0.00079 -0.00094 -0.00087 -0.00100 -0.00094 -0.00087 -0.00100 0.00019 0.00006 0.00008 -0.00005 0.00009 0.00002 0.00011 0.00006 0.00001 0.00003 -0.00010 0.00021 -0.00004 0.00008 0.00000 0.00027 -0.00011 0.00012 0.00019 -0.00004 0.00004 -0.00023 -0.00003 0.00007 -0.00007 0.00003 0.00006 0.00017 -0.00003 -0.00021 -0.00001 0.00022 -0.00021 -0.00004 -0.00004 -0.00005 -0.00001 0.00006 0.00007 0.00013 0.00000 0.00001 -0.00020 0.00000 0.00000 0.00003 -0.00003 0.00007 -0.00010 0.00003 0.00006 -0.00003 -0.00008 0.00004 0.00004 -0.00003 -0.00022 0.00017 0.00005 -0.00003 -0.00013 0.00016 -0.00185 -0.00191 -0.00182 0.00057 0.00010 -0.00016 -0.00063 0.00199 0.00213 0.00219 0.00285 0.00300 0.00306 0.00021 0.00021 -0.00049 -0.00048 -0.00068 -0.00015 -0.00048 0.00006 0.00048 -0.00003 0.00029 -0.00022 -0.00071 0.00014 0.00031 0.00031 0.00015 -0.00020 -0.00029 0.00024 0.00085 0.00009 0.00042 -0.00034 -0.00079 -0.00077 -0.00076 -0.00101 -0.00099 -0.00097 -0.00089 -0.00087 -0.00086 -0.00081 -0.00044 0.00012 0.00050 0.00005 0.00008 0.00008 0.00000 -0.00002 0.00007 -0.00013 0.00019 0.00000 -0.00001 0.00002 0.00020 -0.00019 0.00010 0.00010 0.00000 0.00000 -0.00011 -0.00002 0.00004 0.00000 0.00004 0.00002 0.00030 -0.00001 -0.00042 -0.00001 0.00021 -0.00020 -0.00002 0.00001 -0.00005 -0.00002 0.00006 0.00002 0.00020 -0.00001 0.00024 -0.00043 -0.00001 0.00002 0.00004 -0.00006 0.00002 -0.00012 0.00008 0.00014 0.00007 0.00001 -0.00013 -0.00011 0.00003 -0.00016 0.00014 0.00002 -0.00004 -0.00014 0.00018 -0.00143 -0.00139 -0.00147 0.00087 0.00052 -0.00044 -0.00078 0.00411 0.00456 0.00466 0.00565 0.00609 0.00619 0.00055 -0.00004 -0.00067 -0.00126 -0.00060 -0.00021 -0.00079 -0.00041 0.00039 -0.00001 0.00059 0.00019 -0.00043 0.00033 -0.00008 0.00055 -0.00006 -0.00030 -0.00013 0.00029 0.00078 0.00010 0.00046 -0.00021 -0.00152 -0.00143 -0.00155 -0.00195 -0.00186 -0.00197 -0.00183 -0.00174 -0.00186 -0.00063 -0.00038 0.00020 0.00045 2.75971 1.87356 2.37113 2.62591 2.78315 2.68244 2.61863 2.66611 1.93061 2.66171 2.52914 2.76748 2.47613 2.66680 2.92288 2.08530 2.09315 2.78327 2.05581 2.08379 2.09923 2.07397 1.92215 2.23548 1.83439 2.20816 2.01673 2.15691 2.10937 1.83919 2.13424 2.26531 1.87713 2.14066 1.95943 1.88142 1.91394 1.89934 1.93121 1.87588 1.90760 2.26822 2.10735 1.96643 2.11680 2.19955 1.95100 1.83373 1.94897 1.90221 1.92850 1.89586 2.10205 2.20437 1.97676 2.19061 1.99762 2.09495 -1.25587 2.96672 0.91475 0.10966 -3.04552 -3.13636 -0.00836 1.47546 -2.71607 -0.67886 -1.54058 0.55108 2.58829 0.00860 3.12122 3.04791 -0.12264 3.12463 -0.00157 0.00287 -3.12334 0.00502 -3.13801 3.12738 -0.01566 -0.00050 3.13687 -0.00503 -3.11602 3.13973 -0.00093 -0.00374 3.13937 0.00579 -3.13204 3.13498 -0.00285 1.15492 -3.10906 -1.02710 -0.92628 1.09293 -3.10830 -2.98366 -0.96445 1.11751 0.00967 -3.13293 -3.13657 0.00402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000028 0.008907 0.003007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.788536e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 10 11 11 13 11 21 12 7 8 10 7 13 19 9 10 12 13 9 11 14 15 12 16 17 18 20 1.4604 0.9914 1.2547 1.3896 1.4728 1.4195 1.3858 1.4107 1.0216 1.4085 1.3384 1.4644 1.3104 1.4112 1.5467 1.1035 1.1076 1.4729 1.0879 1.1027 1.1109 1.0975 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 11 7 7 8 7 7 13 9 12 3 3 4 3 3 3 11 11 14 5 5 7 3 3 5 1 1 1 8 8 17 2 2 6 4 4 6 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 21 8 10 10 13 19 19 10 13 4 9 9 11 14 15 14 15 15 7 12 12 5 16 16 8 17 18 17 18 18 6 9 9 6 20 20 110.1295 128.0661 105.1033 126.5421 115.5505 123.57 120.8694 105.3787 122.2821 129.7955 107.5529 122.6473 112.2659 107.7857 109.6611 108.81 110.6751 107.4804 109.2963 129.957 120.7461 112.6668 121.2903 126.0204 111.7763 105.0608 111.6674 108.9964 110.5011 108.623 120.448 126.2933 113.2586 125.5147 114.4636 120.0216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 21 8 8 10 10 7 7 7 10 10 10 7 7 8 8 13 13 19 19 7 7 19 19 10 10 9 9 13 13 12 12 3 3 4 4 3 3 3 14 14 14 15 15 15 5 5 7 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 13 13 13 13 9 9 10 10 12 12 13 13 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 8 17 18 4 9 4 9 11 14 15 11 14 15 5 16 5 16 3 9 3 9 6 20 6 20 7 12 3 16 2 9 4 20 5 12 5 12 1 17 18 1 17 18 1 17 18 2 6 2 -71.874 170.06 52.4954 6.2337 -174.5254 -179.6751 -0.4343 84.3018 -155.8807 -39.1627 -88.592 31.2255 147.9435 0.461 178.8352 174.6712 -6.9547 179.0625 -0.0779 0.2097 -178.9307 0.2654 -179.7945 179.1518 -0.9081 -0.0041 179.7105 -0.2837 -178.5659 179.8967 -0.0363 -0.2073 179.8556 0.2872 -179.4583 179.5945 -0.151 66.2592 -178.0538 -58.7598 -52.9601 62.727 -177.9791 -170.846 -55.1589 64.1351 0.5897 -179.4819 -179.7237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.10049999999995 AuxInfo=1/0/N:8,11,13,10,9,7,12,4,6,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,13.1/rA:21OO1NNN2N2C3CC3C3CC3C3HHHHHHHH/rB:;;;;;s3s4;s3;s5s7;s3s5;s1s8;s2s6s9;s4s6;s8;s8;s10;s11;s11;s4;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.158084 0.000000 3.111391 4.673552 0.000000 4.865223 4.133118 2.538173 0.000000 4.610315 3.106777 2.292270 3.630286 0.000000 6.658555 2.300268 4.137141 2.411974 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13231 0.85953 0.94616 0.89103 1.14002 1.05116 1.26744 0.40498 0.26845 0.45617 1.13246 0.85919 0.97772 0.83104 1.18238 1.22868 0.99502 0.28977 0.32124 0.33078 1.15924 0.83099 0.83061 0.70003 0.96900 0.97731 1.12702 0.07873 0.09698 0.40636 1.15914 0.83115 0.82730 0.72065 0.99488 0.96851 1.15685 0.14914 0.12153 0.44924 1.15983 0.83023 0.89346 0.76717 0.93933 1.10280 0.86061 -0.03104 0.24031 0.25975 1.15974 0.83036 0.88959 0.70952 1.13212 0.94152 0.86372 0.26717 -0.08029 0.28799 1.17426 0.81419 0.76025 0.22016 0.85753 0.86480 0.86783 -0.03957 -0.02829 0.19268 1.17432 0.81425 0.73619 0.64547 0.80769 0.91797 0.91591 0.09845 0.19360 0.10481 1.17427 0.81404 0.75563 0.42441 0.91553 0.83207 0.87407 -0.02184 0.11766 0.23465 1.17442 0.81422 0.77749 0.44000 0.92284 0.79580 0.84834 0.15044 0.09896 0.23533 1.17439 0.81430 0.74831 0.58319 0.92004 0.80930 0.87053 0.18428 0.09298 0.11692 1.17445 0.81401 0.79119 0.24132 0.90617 0.85231 0.77208 0.17205 0.06862 0.16410 1.17449 0.81428 0.78243 0.43053 0.79540 0.97761 0.77746 0.15407 0.12135 0.19636 0.50076 0.23858 0.50866 0.28035 0.51266 0.20029 0.51175 0.25632 0.51567 0.27320 0.49564 0.19470 0.50941 0.25268 0.48862 0.15132 7.6432 -6.2858 2.3309 10.1668 -100.2847 -69.7127 -74.3495 5.5350 1.1751 -1.2607 -18.8357 11.7363 7.0995 5.5350 1.1751 -1.2607 -0.4763 -33.2440 3.4510 13.7740 -13.8568 40.9315 -6.7066 7.3243 7.6393 -4.7809 -2848.2156 -678.7495 -207.2362 5.6284 57.4813 75.6404 -4.4013 -6.0693 -7.2291 -474.1670 -423.0434 -157.4231 0.6448 -8.6920 10.3498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:8,11,13,10,9,7,12,4,6,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,13.1/rA:21OO1NNN2N2C3CC3C3CC3C3HHHHHHHH/rB:;;;;;s3s4;s3;s5s7;s3s5;s1s8;s2s6s9;s4s6;s8;s8;s10;s11;s11;s4;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.961993 0.000000 3.035190 4.694650 0.000000 4.801781 4.166397 2.513229 0.000000 4.404440 3.120928 2.295699 3.621814 0.000000 6.532298 2.362388 4.149879 2.419754 3.823229 0.000000 4.049077 3.684110 1.389569 1.385786 2.299775 2.775766 0.000000 2.490117 6.127964 1.472793 3.188321 3.707211 5.295350 2.573655 0.000000 4.755983 2.435474 2.259432 2.453914 1.408525 2.453017 1.411159 3.698204 0.000000 3.354071 4.364663 1.419451 3.596301 1.338353 4.571984 2.230160 2.583302 2.185173 0.000000 1.460351 6.774217 2.507496 3.819252 4.470367 5.891531 3.381622 1.546670 4.450356 3.420855 0.000000 6.060895 1.254703 3.658538 2.913428 2.611148 1.464379 2.507194 5.033849 1.472905 3.632411 5.700463 0.000000 6.012322 3.554506 3.713848 1.410746 4.146260 1.310415 2.365800 4.574946 2.756820 4.524336 5.134826 2.431330 0.000000 2.682893 6.734406 2.092771 4.165409 4.005417 6.154044 3.392669 1.103494 4.315086 2.721097 2.170368 5.730860 5.525986 0.000000 3.440352 6.453673 2.119847 2.967847 4.386878 5.276184 2.795954 1.107650 4.100578 3.412382 2.197454 5.279114 4.362625 1.782943 0.000000 3.239052 5.285169 2.191442 4.595947 2.164987 5.655916 3.265613 2.875430 3.246248 1.087897 3.615769 4.663575 5.595001 2.607713 3.819240 0.000000 2.045816 7.835212 3.443081 4.609984 5.507827 6.824400 4.338732 2.172180 5.489827 4.383340 1.102674 6.730858 5.953206 2.508783 2.490212 4.444569 0.000000 2.136486 6.448683 2.772766 3.330553 4.602634 5.338960 3.189572 2.197652 4.291730 3.808521 1.110863 5.342785 4.521833 3.097940 2.574836 4.248577 1.797842 0.000000 4.772223 5.186000 2.848334 1.021635 4.427652 3.323622 2.128346 3.029037 3.393199 4.146877 3.562856 3.934032 2.124364 4.041939 2.524034 5.036709 4.152250 3.045296 0.000000 6.732522 4.448674 4.607373 2.115889 5.237693 2.088239 3.335412 5.257203 3.853329 5.546145 5.723330 3.430257 1.097479 6.248061 4.868995 6.599025 6.419734 5.009686 2.392574 0.000000 0.991406 6.193478 2.814154 4.556723 3.724711 5.980787 3.670518 2.782035 4.134583 2.871391 2.027809 5.385803 5.631518 3.094667 3.797839 2.870999 2.883199 2.377749 4.728537 6.436739 0.000000 1.5908062 0.5372709 0.4432472 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4181 LenP2D= 14832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.00D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -639.892336772030 -639.004585465298 0.887751306732 -639.746548990098 -0.741963524800 -640.146227755483 -0.399678765385 -640.152349499697 -0.006121744214 -640.161674132541 -0.009324632843 -640.163418823910 -0.001744691369 -640.163689462067 -0.000270638157 -640.163744801437 -0.000055339370 -640.163753703992 -0.000008902554 -640.163754431323 -0.000000727332 -640.163733407121 0.000021024202 -640.163733623573 -0.000000216453 -640.163733577861 0.000000045713 -640.163733652728 -0.000000074868 -640.163733663251 -0.000000010523 -640.163733663563 -0.000000000312 -640.163733663587 -0.000000000024 -640.163733663602 -0.000000000015 -640.163733664 19 6.376428682345e+02 -3.047091778564e+03 9.931631885868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00706438e+00 -2.47303080e+00 9.17065506e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013609888 0.018661414 -0.011702484 -0.055275943 0.059045820 -0.015933556 -0.004010195 0.006231745 0.000231957 -0.007967312 0.016057349 -0.001633697 0.004244341 0.009595217 -0.000310581 -0.011663311 -0.003601580 -0.002308492 -0.004167875 0.003928948 -0.001116533 0.003383972 -0.005372804 0.008700762 0.003689213 -0.007051649 0.001325370 -0.009335858 -0.017843876 -0.000870383 0.006746914 -0.010748822 0.007316448 0.053511669 -0.052455670 0.015026644 0.021163401 -0.006565171 0.004635631 -0.005869651 -0.005361554 -0.006534938 -0.002137806 0.002125698 -0.001799165 0.004224267 0.003300412 0.001604834 -0.007046760 -0.001514521 0.002498800 -0.004629723 -0.005562678 0.002285338 0.003590830 -0.010262280 0.001412161 0.000573591 0.002749563 0.000079597 -0.002633653 0.004644440 -0.002907712 0.059045820 0.015801076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.172407602962 -640.172447881004 -0.000040278043 -640.172446861274 0.000001019730 -640.172448324529 -0.000001463256 -640.172448354910 -0.000000030381 -640.172448393965 -0.000000039055 -640.172448394289 -0.000000000324 -640.172448394389 -0.000000000100 -640.172448394397 -0.000000000009 -640.172448394 9 6.374167474682e+02 -3.046787388561e+03 9.931066059749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.794955 -18.732215 -14.101729 -14.097689 -14.016898 -14.008328 -10.016916 -10.006723 -10.001369 -9.992379 -9.990547 -9.983443 -9.951044 -0.988584 -0.963799 -0.943741 -0.929706 -0.856285 -0.832711 -0.741316 -0.718463 -0.634917 -0.624452 -0.615728 -0.593445 -0.530166 -0.518263 -0.504780 -0.492392 -0.466902 -0.448520 -0.434511 -0.426437 -0.417279 -0.401968 -0.396467 -0.371829 -0.350152 -0.344787 -0.313106 -0.277258 -0.273685 -0.253326 -0.239869 -0.229736 -0.213809 -0.194791 -0.080775 -0.053822 -0.036867 -0.005818 0.010379 0.053457 0.055429 0.068348 0.076734 0.078987 0.084958 0.102729 0.115163 0.121469 0.137093 0.139636 0.148212 0.186139 0.200078 0.207967 0.213610 0.225715 0.226926 0.240615 0.246035 0.258617 0.268606 0.273576 0.281877 0.293123 0.296349 0.308974 0.323202 0.333426 0.337108 0.357341 0.360658 0.379698 0.403685 0.420696 0.434115 0.453270 0.459560 0.494472 0.504740 0.511402 0.535293 0.546114 0.570120 0.603550 0.614053 0.620549 0.628240 0.650820 0.663649 0.694758 0.736754 0.753213 0.767304 0.775076 0.788280 0.810086 0.821511 0.840889 0.845668 0.849791 0.885589 0.908652 0.913038 0.958657 0.998277 1.023333 1.038606 1.054153 1.072616 1.085315 1.123530 1.142983 1.185073 1.239874 1.340726 1.350768 1.437529 1.469738 1.596631 1.718386 22.319238 22.407097 22.440278 22.471433 22.535250 22.556993 22.664347 31.411420 31.464259 31.489805 31.531171 41.437407 41.569429 29.118980 29.117080 22.045073 22.044823 22.046813 22.045678 15.954137 15.956953 15.957075 15.957761 15.959912 15.955211 15.952645 1.821626 2.500404 2.243280 2.263409 2.017987 2.136108 1.790394 1.744425 1.667205 1.758623 1.677275 1.647542 1.495424 1.698440 1.430140 1.528734 1.301923 1.575505 1.458679 1.324408 1.534377 1.494683 1.329984 1.357486 1.515290 2.413637 2.075210 1.732336 1.756028 2.103870 1.963295 2.066177 1.815475 2.356854 1.895931 2.014310 1.888475 1.320776 1.623041 1.497637 1.551294 1.493764 2.032484 1.630556 1.724596 1.536878 1.816026 1.642156 1.415653 1.764276 1.745862 2.021146 1.461470 1.288263 2.073959 1.446997 1.532272 1.461026 1.898442 1.608620 1.595139 2.036083 2.057808 1.912878 1.459462 1.753329 1.877474 2.022290 1.539314 2.658296 1.914016 1.663110 1.505660 2.874753 2.509969 2.653891 1.603864 2.667751 2.514365 2.363475 2.926458 2.937704 2.825530 2.147904 2.107974 2.178329 2.479534 2.159494 2.167471 2.278617 2.512936 2.743306 2.644613 2.646337 3.027862 2.591803 2.675389 2.879821 2.656408 2.845617 2.491602 2.681818 2.711327 2.565356 2.662553 2.828912 2.780547 2.835851 2.694671 2.738489 2.896240 2.640165 2.802575 2.853553 3.829450 3.794181 3.932468 4.243357 4.719899 5.182102 57.407377 57.406015 57.404807 57.398230 57.391326 57.389063 57.392758 80.074499 80.072111 80.070990 80.068592 105.852873 105.843328 6.374167474682D+02 PT981.200S 2018-01-16T22:35:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C C C H H H H H H H H -0.417240 -0.148266 -0.176262 -0.378386 -0.022450 -0.001440 0.316144 -0.408651 -0.120493 -0.257842 -0.314227 0.043714 -0.223976 0.260658 0.210993 0.287048 0.231924 0.211126 0.309656 0.237907 0.360063 0.00000 -14.00833 -10.01692 -10.00672 -10.00137 -9.99238 -9.99055 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1.59663 1.71839 22.31924 22.40710 22.44028 22.47143 22.53525 22.55699 22.66435 31.41142 31.46426 31.48980 31.53117 41.43741 41.56943 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 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 -18.79495 -18.73222 -14.10173 -14.09769 -14.01690 -14.00833 -10.01692 -10.00672 -10.00137 -9.99238 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13236 0.85949 0.94864 0.90393 1.12879 1.06695 1.23927 0.38968 0.31229 0.44723 1.13256 0.85912 0.98039 0.85788 1.17738 1.19443 0.99127 0.32288 0.33099 0.34697 1.15922 0.83099 0.83107 0.69252 0.97104 0.98305 1.12883 0.08140 0.08719 0.40493 1.15911 0.83117 0.82775 0.71027 1.00035 0.97581 1.15540 0.14193 0.12081 0.43977 1.15988 0.83018 0.89691 0.77761 0.92899 1.09710 0.86171 -0.03192 0.24320 0.25822 1.15982 0.83029 0.89383 0.73043 1.11702 0.93000 0.86488 0.26011 -0.07294 0.28676 1.17423 0.81417 0.76155 0.19902 0.86108 0.86874 0.87581 -0.03844 -0.03104 0.19096 1.17431 0.81425 0.73754 0.63600 0.80507 0.91979 0.91965 0.09764 0.18539 0.10810 1.17428 0.81403 0.75569 0.42386 0.91588 0.83232 0.86991 -0.03002 0.12085 0.22742 1.17440 0.81420 0.77728 0.44393 0.92729 0.80083 0.84398 0.14828 0.10150 0.23290 1.17442 0.81430 0.74604 0.59236 0.94126 0.79033 0.85294 0.19084 0.08667 0.10984 1.17452 0.81404 0.78891 0.27751 0.88877 0.84412 0.76167 0.17446 0.06063 0.17775 1.17446 0.81428 0.78192 0.42273 0.80340 0.97707 0.77814 0.15802 0.12465 0.19945 0.50862 0.23124 0.51045 0.28067 0.50937 0.20173 0.51347 0.24842 0.51320 0.28677 0.48991 0.19415 0.51147 0.24810 0.48434 0.15281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C C C H H H H H H H H -0.428620 -0.193862 -0.170227 -0.362372 -0.021873 -0.000191 0.323917 -0.397729 -0.104231 -0.264603 -0.299001 0.037634 -0.234134 0.260138 0.208885 0.288905 0.238110 0.200031 0.315947 0.240433 0.362846 0.00000 3.16518907e+00 -2.80745862e+00 1.08542881e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0451 -7.1358 2.7589 11.1021 -99.8223 -70.4423 -74.7335 4.1351 1.6498 -0.7475 -18.1563 11.2237 6.9325 4.1351 1.6498 -0.7475 14.3252 -39.4721 6.2547 12.6197 -24.3461 47.2762 -7.2743 5.7902 9.6731 -3.1606 -2732.4959 -680.5519 -220.3054 -21.4540 58.5359 74.8459 2.7921 -9.5183 -0.0372 -481.5780 -429.8086 -159.1138 14.5452 -10.0310 9.1308 0 -640.1724484 9.521E-9 6.39E-5 -13.4987489,8.344571,5.1541779,3.0743683,1.2265928,-0.5557145 C01 [X(C7H8N4O2)] 3.1651891 -2.8074586 1.0854288 @ -0.000003990 0.000064271 0.000031187 -0.000129614 0.000066573 -0.000022134 0.000023747 -0.000012685 0.000062563 0.000154807 0.000064429 0.000021386 0.000043688 0.000064794 0.000002662 -0.000020449 -0.000137329 0.000000039 -0.000044237 -0.000071698 -0.000046181 -0.000006119 0.000071381 0.000029862 -0.000152584 -0.000028031 0.000015588 -0.000000998 0.000001998 -0.000043449 -0.000015682 -0.000073261 -0.000000900 0.000302006 0.000045175 0.000024934 -0.000143336 0.000051421 -0.000002466 0.000007303 -0.000015844 -0.000000440 -0.000000856 -0.000029076 -0.000017489 -0.000000744 -0.000016556 -0.000003918 0.000016007 -0.000024022 -0.000002332 0.000005367 0.000013318 0.000009544 -0.000045004 -0.000007220 -0.000009833 0.000011636 -0.000013309 -0.000003116 -0.000000950 -0.000014331 -0.000045506 172.10049999999995 AuxInfo=1/0/N:8,11,13,10,9,7,12,4,6,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,13.1/rA:21OO1NNN2N2C3CC3C3CC3C3HHHHHHHH/rB:;;;;;s3s4;s3;s5s7;s3s5;s1s8;s2s6s9;s4s6;s8;s8;s10;s11;s11;s4;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242653 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.10049999999995 0 1 AuxInfo=1/0/N:8,11,13,10,9,7,12,4,6,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,13.1/rA:21OO1NNN2N2C3CC3C3CC3C3HHHHHHHH/rB:;;;;;s3s4;s3;s5s7;s3s5;s1s8;s2s6s9;s4s6;s8;s8;s10;s11;s11;s4;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21094.inp" -scrdir="/scratch/" chk=000242653-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 000242653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000312 0.000073 0.056296 0.023227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.811995e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.0915489268 146 344 146 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 21 21 21 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 0 172.10049999999995 AuxInfo=1/0/N:8,11,13,10,9,7,12,4,6,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,13.1/rA:21OO1NNN2N2C3CC3C3CC3C3HHHHHHHH/rB:;;;;;s3s4;s3;s5s7;s3s5;s1s8;s2s6s9;s4s6;s8;s8;s10;s11;s11;s4;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.961993 0.000000 3.035189 4.694651 0.000000 4.801781 4.166398 2.513229 0.000000 4.404440 3.120929 2.295699 3.621814 0.000000 6.532297 2.362388 4.149879 2.419755 3.823230 0.000000 4.049077 3.684110 1.389569 1.385786 2.299775 2.775766 0.000000 2.490117 6.127964 1.472792 3.188321 3.707211 5.295350 2.573655 0.000000 4.755983 2.435474 2.259432 2.453914 1.408525 2.453016 1.411159 3.698205 0.000000 3.354071 4.364663 1.419452 3.596302 1.338353 4.571984 2.230161 2.583303 2.185174 0.000000 1.460350 6.774217 2.507496 3.819252 4.470367 5.891531 3.381622 1.546670 4.450356 3.420855 0.000000 6.060895 1.254704 3.658538 2.913428 2.611147 1.464379 2.507194 5.033849 1.472904 3.632410 5.700463 0.000000 6.012322 3.554506 3.713849 1.410746 4.146261 1.310415 2.365800 4.574947 2.756820 4.524337 5.134827 2.431330 0.000000 2.682893 6.734406 2.092770 4.165408 4.005416 6.154044 3.392668 1.103494 4.315086 2.721098 2.170368 5.730860 5.525987 0.000000 3.440352 6.453673 2.119847 2.967846 4.386878 5.276184 2.795954 1.107650 4.100578 3.412382 2.197455 5.279114 4.362626 1.782943 0.000000 3.239053 5.285169 2.191442 4.595947 2.164987 5.655916 3.265614 2.875431 3.246249 1.087897 3.615769 4.663575 5.595002 2.607713 3.819240 0.000000 2.045816 7.835212 3.443081 4.609983 5.507827 6.824400 4.338732 2.172180 5.489827 4.383340 1.102674 6.730858 5.953206 2.508783 2.490212 4.444569 0.000000 2.136485 6.448684 2.772766 3.330554 4.602634 5.338960 3.189573 2.197653 4.291731 3.808522 1.110863 5.342786 4.521834 3.097940 2.574837 4.248577 1.797842 0.000000 4.772223 5.186001 2.848334 1.021635 4.427653 3.323622 2.128346 3.029037 3.393200 4.146878 3.562856 3.934033 2.124365 4.041938 2.524034 5.036709 4.152250 3.045297 0.000000 6.732522 4.448675 4.607373 2.115889 5.237694 2.088239 3.335412 5.257203 3.853329 5.546146 5.723331 3.430257 1.097479 6.248061 4.868995 6.599025 6.419735 5.009686 2.392574 0.000000 0.991406 6.193478 2.814153 4.556722 3.724710 5.980786 3.670517 2.782035 4.134583 2.871391 2.027809 5.385802 5.631518 3.094667 3.797839 2.871000 2.883199 2.377749 4.728537 6.436739 0.000000 C7H8N4O2 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 0 172.10049999999995 AuxInfo=1/0/N:8,11,13,10,9,7,12,4,6,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,13.1/rA:21OO1NNN2N2C3CC3C3CC3C3HHHHHHHH/rB:;;;;;s3s4;s3;s5s7;s3s5;s1s8;s2s6s9;s4s6;s8;s8;s10;s11;s11;s4;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5908059 0.5372709 0.4432472 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= 4465 NPrTT= 23302 LenC2= 4181 LenP2D= 14832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.00D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -639.896253389305 -638.897067539641 0.999185849664 -639.724250321836 -0.827182782194 -640.162216184496 -0.437965862660 -640.165142545087 -0.002926360591 -640.170870269712 -0.005727724626 -640.172278547207 -0.001408277495 -640.172428518371 -0.000149971164 -640.172449745439 -0.000021227068 -640.172455903143 -0.000006157704 -640.172455316588 0.000000586555 -640.172455166101 0.000000150487 -640.172455551454 -0.000000385353 -640.172455616795 -0.000000065341 -640.172455668953 -0.000000052158 -640.172455672778 -0.000000003825 -640.172455672982 -0.000000000203 -640.172455672986 -0.000000000004 -640.172455672987 -0.000000000001 -640.172455673 19 6.374167236623e+02 -3.046787297280e+03 9.931065690179e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 3.42D+02 1.37D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.57D+02 1.98D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 6.66D-01 9.77D-02. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 5.48D-04 2.41D-03. 53 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 7.92D-08 3.70D-05. 10 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 7.89D-12 3.35D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.46D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.238 4.415 116.455 -14.542 -1.847 60.261 293.596 43.860 251.720 -46.490 -14.396 97.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT808.900S 2018-01-16T22:39:07.000+01:00 -18.79495 -18.73221 -14.10173 -14.09769 -14.01690 -14.00833 -10.01692 -10.00672 -10.00137 -9.99238 -9.99055 -9.98345 -9.95104 -0.98858 -0.96379 -0.94374 -0.92971 -0.85629 -0.83271 -0.74132 -0.71846 -0.63492 -0.62445 -0.61573 -0.59345 -0.53017 -0.51826 -0.50478 -0.49239 -0.46690 -0.44852 -0.43451 -0.42643 -0.41728 -0.40197 -0.39647 -0.37183 -0.35015 -0.34478 -0.31310 -0.27726 -0.27369 -0.25333 -0.23987 -0.22974 -0.21381 -0.19479 -0.08077 -0.05382 -0.03686 -0.00582 0.01038 0.05346 0.05542 0.06834 0.07673 0.07898 0.08496 0.10273 0.11517 0.12146 0.13709 0.13964 0.14821 0.18615 0.20008 0.20797 0.21362 0.22574 0.22693 0.24062 0.24605 0.25863 0.26859 0.27358 0.28187 0.29315 0.29634 0.30897 0.32320 0.33343 0.33710 0.35734 0.36066 0.37970 0.40370 0.42069 0.43411 0.45326 0.45955 0.49447 0.50475 0.51140 0.53529 0.54611 0.57012 0.60355 0.61405 0.62055 0.62824 0.65081 0.66365 0.69476 0.73676 0.75322 0.76729 0.77508 0.78827 0.81009 0.82151 0.84090 0.84567 0.84980 0.88559 0.90866 0.91305 0.95867 0.99828 1.02334 1.03861 1.05416 1.07261 1.08531 1.12352 1.14302 1.18508 1.23987 1.34073 1.35079 1.43754 1.46973 1.59663 1.71838 22.31924 22.40710 22.44028 22.47143 22.53525 22.55699 22.66435 31.41142 31.46426 31.48981 31.53117 41.43741 41.56943 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 O O N N N N C C C C C C C H H H H H H H H -0.428606 -0.193870 -0.170233 -0.362404 -0.021878 -0.000236 0.323939 -0.397891 -0.104280 -0.264601 -0.298933 0.037681 -0.234058 0.260186 0.208925 0.288924 0.238097 0.200020 0.315952 0.240424 0.362843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C C C C C -0.065763 -0.193870 -0.170233 -0.046452 -0.021878 -0.000236 0.323939 0.071220 -0.104280 0.024324 0.139184 0.037681 0.006366 0.00000 3.24070271e+00 2.77613410e+00 -9.32387878e-01 1.43238260e+02 4.41483185e+00 1.16455434e+02 -1.45424336e+01 -1.84718795e+00 6.02613624e+01 -13.7849 -9.5125 0.0007 0.0008 0.0011 1.2477 33.8794 52.2481 95.4316 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 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 33.6779 52.1526 95.4196 120.0724 173.0457 217.6130 263.7640 319.0623 333.7925 367.1707 451.0337 476.5340 482.4588 508.1370 530.5943 582.6701 639.1408 658.9949 670.6949 683.7343 764.6228 790.0298 843.2757 861.4377 886.4965 916.1707 934.3290 1004.1509 1018.8056 1036.3108 1084.3950 1135.7495 1183.5303 1190.2410 1255.3147 1301.7878 1324.3769 1332.7042 1340.1294 1345.9264 1360.7510 1375.4577 1415.8436 1456.2348 1461.0166 1510.3056 1535.3018 1597.0327 1639.0280 2965.0168 3000.7509 3079.2090 3086.4512 3121.3606 3235.1044 3535.4959 3554.7465 5.3999 7.5716 5.3898 3.5191 4.7385 4.6142 3.9350 5.2523 1.1917 2.8918 4.2737 3.9018 3.8813 2.7417 1.4809 6.4398 3.6993 12.1456 6.6550 4.7054 2.3351 2.5828 3.0917 6.0642 1.4618 2.6512 3.4761 3.8764 2.6206 3.0699 2.9090 2.0406 1.5758 1.6187 2.1345 1.8783 2.5736 1.4351 1.9798 1.5913 1.4987 1.2473 3.0343 1.1700 1.0952 4.0820 7.3428 6.4566 12.3712 1.0683 1.0648 1.0971 1.0987 1.0926 1.0988 1.0793 1.0665 0.0036 0.0121 0.0289 0.0299 0.0836 0.1287 0.1613 0.3150 0.0782 0.2297 0.5122 0.5220 0.5323 0.4171 0.2456 1.2882 0.8904 3.1077 1.7638 1.2960 0.8044 0.9498 1.2953 2.6514 0.6768 1.3112 1.7879 2.3029 1.6026 1.9425 2.0154 1.5508 1.3005 1.3511 1.9817 1.8754 2.6596 1.5017 2.0949 1.6984 1.6350 1.3903 3.5838 1.4618 1.3774 5.4859 10.1976 9.7025 19.5809 5.5334 5.6489 6.1286 6.1666 6.2721 6.7754 7.9487 7.9402 3.0532 5.4874 3.7756 2.5166 1.0231 3.9591 1.9813 13.1553 178.9381 8.2616 11.1292 18.9840 24.5604 22.0956 61.7903 1.3414 4.5572 5.5004 5.2394 16.3788 16.2887 1.4291 7.4532 7.1620 12.2303 56.1160 13.8889 63.5322 51.4981 3.2954 45.4022 9.9322 23.7302 26.0960 3.2970 9.0336 27.9682 17.2207 24.9468 9.9045 18.1333 11.2619 8.6445 17.3657 7.0645 14.0763 301.2952 75.0612 362.3301 41.9342 34.5164 12.6662 27.2962 20.5763 1.0946 26.5447 7.5560 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.14 0.26 0.20 -0.02 0.04 -0.03 0.01 -0.10 -0.07 0.11 -0.05 0.07 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