Gaussian 09 GINC-KIMIK2023 CBGUSER 000129665 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 169.06690319999996 0 1 AuxInfo=1/0/N:9,8,10,12,11,7,1,6,4,5,2,3/CRV:4.3,5.3,10.1,12.1/rA:22FOO1OO1NCCCCC3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s2s3s7;s4s5s9;s8;s8;s9;s9;s10;s10;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14574.inp" -scrdir="/scratch/" chk=000129665.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 21 11 12 22 12 7 19 20 8 10 11 9 13 14 12 15 16 17 18 1.3618 1.3586 0.9809 1.2258 1.3579 0.981 1.2218 1.4704 1.0197 1.0197 1.5456 1.5348 1.5319 1.5344 1.0991 1.0986 1.5096 1.095 1.0952 1.0951 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 19 6 6 6 8 8 10 7 7 7 9 9 13 8 8 8 12 12 15 1 1 1 7 7 17 2 2 3 4 4 5 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 21 22 19 20 20 8 10 11 10 11 11 9 13 14 13 14 14 12 15 16 15 16 16 7 17 18 17 18 18 3 7 7 5 9 9 111.8739 111.8788 109.9245 109.7195 105.9386 109.3892 108.1132 106.9067 110.4622 111.8542 109.9805 114.6317 109.6785 109.1575 108.8519 108.462 105.6729 111.7048 110.278 110.1809 107.5902 107.8298 109.1675 109.6121 107.7603 106.8656 112.1338 111.7411 108.5132 121.7648 113.3925 124.8426 123.7226 110.0227 126.2546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 19 19 19 20 20 20 6 6 6 10 10 10 11 11 11 6 6 6 8 8 8 11 11 11 6 6 8 8 10 10 7 7 7 13 13 13 14 14 14 8 8 15 15 16 16 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 3 7 5 9 8 10 11 8 10 11 9 13 14 9 13 14 9 13 14 1 17 18 1 17 18 1 17 18 2 3 2 3 2 3 12 15 16 12 15 16 12 15 16 4 5 4 5 4 5 -0.1007 -179.9906 -0.0276 -179.9624 174.5239 54.189 -64.1821 58.4065 -61.9285 179.7004 60.4958 -62.2894 -177.6278 179.3843 56.599 -58.7394 -57.7546 179.4602 64.1217 -177.1863 63.1758 -58.9132 63.1524 -56.4854 -178.5744 -60.7947 179.5674 57.4784 -179.8316 0.2825 -60.1122 120.002 63.0222 -116.8636 177.4156 57.8231 -62.7555 -59.3544 -178.9469 60.4745 55.1611 -64.4314 174.99 178.8981 -1.0347 -59.9364 120.1309 57.6952 -122.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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= 3989 LenP2D= 13990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00190 0.00316 0.00385 0.00586 0.00750 0.01810 0.02236 0.02247 0.03709 0.03743 0.04252 0.04581 0.04772 0.04957 0.05356 0.05446 0.05663 0.05975 0.07270 0.08450 0.09208 0.12418 0.13182 0.15403 0.15757 0.15928 0.16116 0.16185 0.16316 0.16626 0.17680 0.21682 0.22458 0.22844 0.24199 0.24943 0.25241 0.26585 0.28669 0.29050 0.29813 0.30672 0.31201 0.33768 0.33877 0.34064 0.34154 0.34277 0.34422 0.37560 0.42291 0.44340 0.46209 0.51214 0.51376 0.51950 0.53221 0.92093 0.93491 RFO step: Lambda=-2.72073341D-07. 1 2 3 0.00222497 0.00000423 0.00000000 0.00000352 0.00000031 0.00000031 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 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 2.76862 2.62291 1.88262 2.36656 2.65327 1.88242 2.36647 2.77918 1.93403 1.93048 2.92437 2.95399 2.90781 2.90793 2.09364 2.08364 2.85754 2.08381 2.09860 2.09061 2.08838 1.91115 1.90162 2.01441 2.02098 2.02096 1.93612 1.90007 1.85529 1.91807 1.99036 1.86014 1.96983 1.88458 1.90318 1.89867 1.93499 1.86922 1.96003 1.95470 1.89989 1.90261 1.87606 1.86657 1.94852 1.86518 1.87010 1.90590 1.93287 1.94030 2.13978 1.98074 2.16174 2.12143 1.94213 2.21933 0.04864 -3.04832 0.01671 -3.10060 -2.78426 1.38622 -0.61150 1.05756 -1.05515 -3.05287 1.04870 -1.05062 -3.07592 -3.13242 1.05144 -0.97386 -1.04530 3.13857 1.11327 -3.13346 1.09109 -1.05115 1.02599 -1.03264 3.10831 -1.13890 3.08565 0.94342 -2.61192 0.57495 -0.47305 2.71381 1.64647 -1.44985 -2.77693 1.35857 -0.70168 -0.68571 -2.83340 1.38954 1.36536 -0.78233 -2.84258 -2.79056 0.37700 -0.61386 2.55370 1.40344 -1.71219 -0.00011 -0.00008 0.00001 0.00005 -0.00008 -0.00001 -0.00009 -0.00011 -0.00003 -0.00007 0.00001 0.00007 0.00000 0.00004 -0.00001 0.00002 0.00005 0.00001 -0.00003 0.00001 0.00002 0.00005 0.00004 -0.00004 0.00002 0.00003 0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00004 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00007 -0.00001 -0.00001 -0.00004 -0.00003 0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 -0.00013 0.00004 -0.00007 -0.00019 -0.00013 -0.00010 -0.00019 -0.00009 -0.00007 -0.00013 -0.00022 0.00001 -0.00011 0.00009 -0.00006 0.00007 0.00009 -0.00001 -0.00012 0.00001 0.00003 0.00002 0.00025 -0.00003 0.00056 0.00029 0.00017 -0.00031 0.00001 0.00006 -0.00021 0.00025 -0.00015 0.00017 0.00001 0.00034 -0.00016 -0.00020 -0.00020 -0.00058 -0.00003 0.00013 0.00038 0.00036 0.00021 -0.00007 0.00018 0.00004 -0.00009 -0.00027 0.00001 -0.00023 0.00023 0.00016 -0.00009 -0.00007 0.00018 0.00002 -0.00040 -0.00010 0.00278 0.00279 0.00264 0.00158 0.00160 0.00145 0.00035 -0.00009 0.00005 0.00012 -0.00033 -0.00019 0.00035 -0.00009 0.00004 -0.00038 -0.00045 -0.00007 -0.00043 -0.00050 -0.00013 -0.00038 -0.00045 -0.00008 -0.00117 -0.00132 -0.00107 -0.00122 -0.00094 -0.00109 -0.00221 -0.00179 -0.00187 -0.00186 -0.00144 -0.00152 -0.00199 -0.00157 -0.00165 0.00035 0.00066 -0.00044 -0.00013 0.00025 0.00057 -0.00002 -0.00004 0.00002 0.00012 -0.00005 0.00005 0.00002 -0.00016 -0.00001 -0.00010 0.00020 0.00020 0.00008 0.00017 0.00000 0.00003 0.00007 -0.00003 0.00001 0.00003 0.00003 0.00013 0.00009 0.00019 0.00025 0.00043 0.00064 -0.00029 -0.00018 0.00009 -0.00008 -0.00023 -0.00017 0.00009 0.00027 -0.00017 -0.00002 0.00002 -0.00006 0.00032 -0.00043 0.00003 -0.00021 0.00035 0.00025 0.00006 -0.00004 -0.00029 -0.00003 0.00008 0.00014 -0.00018 0.00005 0.00006 0.00001 -0.00006 0.00023 -0.00002 0.00047 0.00034 0.00272 0.00240 0.00290 0.00141 0.00108 0.00158 0.00020 0.00046 0.00025 0.00031 0.00057 0.00037 0.00002 0.00029 0.00008 0.00055 0.00052 0.00064 -0.00011 -0.00014 -0.00002 0.00009 0.00005 0.00017 -0.00298 -0.00323 -0.00235 -0.00260 -0.00245 -0.00270 0.00148 0.00124 0.00090 0.00136 0.00112 0.00078 0.00127 0.00103 0.00069 0.00384 0.00370 0.00423 0.00409 0.00455 0.00441 -0.00015 0.00000 -0.00005 -0.00007 -0.00018 -0.00005 -0.00017 -0.00026 -0.00008 -0.00023 -0.00002 0.00021 -0.00004 0.00026 -0.00007 0.00010 0.00016 -0.00004 -0.00011 0.00004 0.00006 0.00015 0.00034 0.00016 0.00081 0.00072 0.00081 -0.00060 -0.00017 0.00016 -0.00029 0.00002 -0.00032 0.00026 0.00028 0.00017 -0.00018 -0.00018 -0.00026 -0.00026 -0.00046 0.00016 0.00018 0.00071 0.00046 -0.00001 0.00014 -0.00025 -0.00012 -0.00019 0.00015 -0.00041 0.00028 0.00021 -0.00009 -0.00013 0.00040 0.00000 0.00006 0.00024 0.00550 0.00519 0.00554 0.00299 0.00268 0.00302 0.00055 0.00037 0.00030 0.00043 0.00025 0.00018 0.00037 0.00019 0.00012 0.00017 0.00007 0.00057 -0.00054 -0.00064 -0.00015 -0.00030 -0.00040 0.00009 -0.00414 -0.00455 -0.00342 -0.00382 -0.00339 -0.00379 -0.00073 -0.00055 -0.00097 -0.00050 -0.00032 -0.00075 -0.00072 -0.00054 -0.00097 0.00419 0.00437 0.00379 0.00397 0.00480 0.00498 2.76847 2.62292 1.88257 2.36648 2.65309 1.88237 2.36629 2.77893 1.93395 1.93025 2.92435 2.95421 2.90777 2.90819 2.09357 2.08374 2.85770 2.08377 2.09849 2.09065 2.08845 1.91130 1.90195 2.01457 2.02179 2.02167 1.93693 1.89948 1.85512 1.91822 1.99007 1.86016 1.96951 1.88483 1.90346 1.89884 1.93482 1.86903 1.95977 1.95444 1.89942 1.90277 1.87623 1.86728 1.94898 1.86517 1.87024 1.90565 1.93275 1.94011 2.13993 1.98032 2.16202 2.12164 1.94205 2.21920 0.04904 -3.04832 0.01678 -3.10036 -2.77875 1.39141 -0.60596 1.06055 -1.05247 -3.04985 1.04925 -1.05025 -3.07562 -3.13200 1.05169 -0.97368 -1.04492 3.13876 1.11339 -3.13329 1.09116 -1.05058 1.02545 -1.03328 3.10816 -1.13920 3.08525 0.94351 -2.61606 0.57041 -0.47648 2.70999 1.64308 -1.45364 -2.77766 1.35802 -0.70266 -0.68621 -2.83372 1.38880 1.36463 -0.78287 -2.84355 -2.78637 0.38137 -0.61007 2.55766 1.40824 -1.70721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000032 0.009072 0.002225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.825230e-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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 21 11 12 22 12 7 19 20 8 10 11 9 13 14 12 15 16 17 18 1.4651 1.388 0.9962 1.2523 1.4041 0.9961 1.2523 1.4707 1.0234 1.0216 1.5475 1.5632 1.5387 1.5388 1.1079 1.1026 1.5121 1.1027 1.1105 1.1063 1.1051 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 7 7 19 6 6 6 8 8 10 7 7 7 9 9 13 8 8 8 12 12 15 1 1 1 7 7 17 2 2 3 4 4 5 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 21 22 19 20 20 8 10 11 10 11 11 9 13 14 13 14 14 12 15 16 15 16 16 7 17 18 17 18 18 3 7 7 5 9 9 109.5008 108.9545 115.4171 115.7935 115.7923 110.9318 108.8662 106.3003 109.8971 114.0391 106.5781 112.8631 107.9784 109.0444 108.7858 110.8669 107.0982 112.3012 111.9963 108.8555 109.0116 107.4901 106.9466 111.642 106.8671 107.1491 109.1999 110.7454 111.1712 122.6004 113.488 123.8585 121.549 111.2761 127.1581 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 21 21 22 22 19 19 19 20 20 20 6 6 6 10 10 10 11 11 11 6 6 6 8 8 8 11 11 11 6 6 8 8 10 10 7 7 7 13 13 13 14 14 14 8 8 15 15 16 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 11 11 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 3 7 5 9 8 10 11 8 10 11 9 13 14 9 13 14 9 13 14 1 17 18 1 17 18 1 17 18 2 3 2 3 2 3 12 15 16 12 15 16 12 15 16 4 5 4 5 4 2.7869 -174.6561 0.9576 -177.6512 -159.5262 79.4248 -35.0363 60.5935 -60.4556 -174.9167 60.086 -60.1961 -176.2373 -179.4747 60.2433 -55.7979 -59.8911 179.8269 63.7857 -179.5342 62.5149 -60.2263 58.7849 -59.166 178.0928 -65.2541 176.795 54.0538 -149.6518 32.9423 -27.104 155.4901 94.3357 -83.0702 -159.1065 77.8401 -40.2034 -39.2883 -162.3416 79.6149 78.2292 -44.8242 -162.8677 -159.8872 21.6004 -35.1716 146.316 80.4111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 169.06690319999996 AuxInfo=1/0/N:9,8,10,12,11,7,1,6,4,5,2,3/CRV:4.3,5.3,10.1,12.1/rA:22FOO1OO1NCCCCC3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s2s3s7;s4s5s9;s8;s8;s9;s9;s10;s10;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.644369 0.000000 3.990882 2.258724 0.000000 6.475763 5.524882 5.687077 0.000000 5.199206 5.090356 5.925455 2.275684 0.000000 3.630114 3.645171 2.689909 5.223586 5.044255 0.000000 2.369231 2.417698 2.448496 4.941761 4.373106 1.470399 0.000000 2.911485 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0.05668 -0.01483 0.00323 0.01301 0.02408 0.02167 -0.12123 0.07395 -0.00240 0.02254 0.02041 -0.00229 0.00265 -0.00069 0.00711 -0.00398 -0.00216 0.00018 -0.07411 0.11523 0.13300 -0.02143 -0.00216 0.05149 -0.00139 0.01340 0.03079 -0.01339 0.01693 -0.04638 -0.02241 -0.04366 0.04235 0.01200 0.07579 0.03928 0.00821 -0.01400 -0.01242 -0.01728 -0.00792 -0.01056 0.00096 -0.01869 0.04633 -0.05661 -0.03274 0.05718 -0.01082 -0.00432 -0.07781 0.03720 0.08083 0.06879 -0.10829 -0.03013 -0.03149 -0.07831 0.15922 0.02603 0.10862 0.01222 0.06656 0.33074 0.09231 0.00272 -0.26992 0.23202 0.18658 -0.14793 -0.13779 -0.06050 0.22635 -0.15510 0.26218 0.72143 -0.16141 0.25825 0.16356 0.14942 0.23546 0.01613 -0.76582 0.21140 0.11323 0.12413 -0.05894 0.07678 0.00550 0.11768 0.13491 0.14509 0.42715 -0.00703 -0.47096 0.07263 -0.01882 -0.01169 -0.00804 0.00134 0.00059 0.00208 -0.00155 0.00161 -0.02521 -0.00429 0.01297 -0.00352 -0.00008 -0.00001 -0.00001 0.00039 -0.00010 -0.00007 0.00000 0.00039 -0.00084 0.00034 0.00025 0.00162 0.00012 -0.00011 -0.00003 0.00778 0.00110 0.00803 -0.00134 -0.02032 0.02044 -0.03872 0.04025 0.07244 0.04953 0.00146 0.03562 -0.00107 -0.01295 -0.02253 0.02349 0.02823 0.02470 -0.00876 0.00446 0.00910 0.01114 0.00533 -0.09492 0.05586 0.00252 0.02220 0.02317 -0.00228 0.00196 -0.00434 0.03334 -0.00278 -0.00911 -0.00069 -0.48572 0.83239 0.95979 -0.26006 0.03614 0.40397 -0.02142 -0.03555 0.17678 0.10539 0.18984 -0.45875 0.00585 -0.58706 0.51668 -0.03515 0.33713 0.23767 -0.17287 -0.19881 -0.15355 -0.24011 -0.20532 0.00007 0.11242 -0.16028 -0.18019 -0.25502 -0.70798 0.26080 0.06578 0.31817 -0.23851 0.04175 0.22200 0.07087 0.12502 0.06353 -0.13656 -0.07072 0.11763 -0.23673 0.01617 0.08140 0.00736 0.16498 -0.17621 0.01304 0.91073 -0.58754 -0.54879 0.34193 0.17972 0.04951 -0.87915 0.40549 -0.51444 -1.49250 0.04088 -0.24345 -0.20595 -0.18689 0.13715 -0.07234 -0.19199 0.23667 0.12857 0.36013 -0.40749 -0.07531 -0.16950 0.49188 -0.38297 -0.18387 -0.11189 -0.10031 0.35153 -0.12379 0.02800 -0.00425 0.03897 -0.01549 -0.04173 0.04746 0.05336 -0.00312 -0.00315 0.00457 0.00304 0.00782 0.00116 1 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13092 0.86141 1.01868 0.91762 1.41886 1.36238 1.16662 0.49396 0.45354 0.35136 1.13229 0.85941 0.95248 0.86862 1.24941 1.21507 1.01153 0.48528 0.40780 0.19928 1.13250 0.85917 0.97661 0.83788 1.02241 1.06755 1.30356 0.35123 0.21034 0.44121 1.13229 0.85942 0.95252 0.86852 1.01909 1.19727 1.26087 0.20211 0.40300 0.49896 1.13248 0.85921 0.97508 0.83763 1.29526 1.08174 1.02353 0.42670 0.22292 0.36166 1.15943 0.83085 0.84474 0.83815 1.04479 1.10949 0.90046 0.28365 0.38287 0.15601 1.17434 0.81392 0.73496 0.51000 0.90049 0.86620 0.81250 0.05311 0.00362 0.00977 1.17424 0.81418 0.72252 0.64000 0.83221 0.89373 0.95524 0.02663 0.11243 0.25177 1.17417 0.81415 0.72608 0.63840 0.84943 0.91266 0.95057 0.06838 0.12764 0.22190 1.17444 0.81399 0.76462 0.59952 0.96451 0.88758 0.72915 0.14576 0.11507 0.08642 1.17457 0.81384 0.80744 0.21424 0.74915 0.88322 0.83252 0.19280 0.11529 0.10791 1.17460 0.81396 0.80893 0.20870 0.89121 0.83931 0.72883 0.11498 0.08415 0.17747 0.51459 0.26287 0.50929 0.22133 0.51150 0.22612 0.50735 0.21598 0.51946 0.27989 0.52079 0.28022 0.50747 0.22147 0.50906 0.23600 0.47733 0.13816 0.47856 0.14348 -0.4489 -0.2162 -1.3652 1.4533 -60.2350 -83.7885 -60.5318 5.6167 3.3136 10.6878 7.9501 -15.6034 7.6532 5.6167 3.3136 10.6878 45.4777 -12.8650 12.8862 -1.2662 17.1269 -0.1778 -16.3600 6.0631 3.2145 -8.6356 -1464.8900 -621.2546 -320.4328 62.9842 39.8024 22.3429 11.6553 -27.4824 28.2681 -502.7265 -340.2490 -151.2999 33.2452 -4.7926 -23.7267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.06690319999996 AuxInfo=1/0/N:9,8,10,12,11,7,1,6,4,5,2,3/CRV:4.3,5.3,10.1,12.1/rA:22FOO1OO1NCCCCC3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s2s3s7;s4s5s9;s8;s8;s9;s9;s10;s10;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.127434 0.000000 3.822331 2.316863 0.000000 6.568992 5.099402 6.311499 0.000000 5.575380 5.320875 6.422691 2.319377 0.000000 3.772686 3.603878 2.762005 5.256009 4.662120 0.000000 2.505856 2.448814 2.466439 4.975879 4.349946 1.470680 0.000000 2.972518 2.797484 3.737975 3.745122 2.918463 2.486733 1.547510 0.000000 4.401868 3.142303 4.110705 2.408059 2.478376 3.014605 2.571605 1.538808 0.000000 1.465088 3.254945 3.185260 6.273890 5.244744 2.468445 1.563186 2.546546 3.937960 0.000000 2.968622 1.387986 1.252329 5.382787 5.349246 2.408519 1.538747 2.588930 3.109873 2.486743 0.000000 5.410224 4.486849 5.621358 1.404052 1.252280 4.223867 3.883719 2.533874 1.512144 5.056801 4.595039 0.000000 3.311819 3.870735 4.579035 4.003459 2.525284 2.718469 2.163476 1.107907 2.166430 2.756270 3.518367 2.623730 0.000000 2.568224 2.599010 4.106113 4.055620 3.264139 3.427592 2.173495 1.102613 2.189160 2.733988 2.861627 2.950872 1.778070 0.000000 4.628478 2.633404 3.947328 2.497419 3.274098 3.627873 2.997110 2.203403 1.102704 4.378857 2.984719 2.142174 3.085282 2.471758 0.000000 4.923264 3.587226 3.918007 2.814218 3.031151 2.538069 2.663364 2.169282 1.110533 4.154094 3.184762 2.128204 2.624873 3.079229 1.778518 0.000000 2.076288 4.210865 4.160539 6.413084 5.017460 2.731035 2.192011 2.769665 4.213060 1.106305 3.455649 5.085426 2.516654 3.052839 4.870693 4.407771 0.000000 2.079087 3.647454 2.936786 7.160065 6.260228 2.735374 2.211037 3.514025 4.768409 1.105126 2.680172 5.999117 3.776439 3.748894 5.125107 4.819619 1.824367 0.000000 4.213812 3.857405 2.358666 6.037467 5.644293 1.023444 2.121882 3.392994 3.825413 2.893939 2.506835 5.118955 3.723545 4.245702 4.263756 3.240956 3.310199 2.763376 0.000000 4.116568 4.474072 3.752735 5.451364 4.493856 1.021569 2.124613 2.778651 3.385948 2.748074 3.352935 4.311227 2.584162 3.766400 4.211160 2.904686 2.584406 3.093677 1.732302 0.000000 3.820769 0.996238 2.398569 5.765976 6.227826 4.327576 3.310490 3.784137 3.980760 4.020430 1.960150 5.316849 4.861504 3.566732 3.311333 4.334497 5.046713 4.211871 4.392132 5.265256 0.000000 7.278900 6.024722 7.272475 0.996135 2.386179 6.045766 5.797634 4.475148 3.272235 7.013954 6.317218 1.967801 4.550433 4.736884 3.460502 3.664149 7.041528 7.947453 6.871297 6.121702 6.710974 0.000000 1.3629657 0.4988183 0.4575637 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 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= 3988 LenP2D= 13961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.27D-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 -689.009201891450 -689.107549569363 -0.098347677914 -689.187681773369 -0.080132204005 -688.580338254242 0.607343519127 -689.270106114315 -0.689767860073 -689.319657859328 -0.049551745013 -689.326667025786 -0.007009166458 -689.326922797220 -0.000255771434 -689.326930110062 -0.000007312842 -689.326937756780 -0.000007646718 -689.327044533117 -0.000106776336 -689.327044675225 -0.000000142108 -689.327044649947 0.000000025278 -689.327044711079 -0.000000061131 -689.327044720323 -0.000000009245 -689.327044720531 -0.000000000208 -689.327044720547 -0.000000000015 -689.327044720565 -0.000000000018 -689.327044721 18 6.871550914632e+02 -3.142214108506e+03 1.005077135198e+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= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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. -1.76617967e-01 -8.50727367e-02 -5.37118292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004784803 -0.040007936 0.059328657 0.008966389 -0.022418556 0.017349766 -0.012657478 0.035792840 -0.010196782 0.013447459 0.027286322 -0.002054049 0.012821855 -0.043963192 0.009004762 -0.000370552 -0.001338539 -0.007397917 0.007529270 0.002587737 -0.008387244 0.002059314 -0.001815449 0.009272949 -0.005820518 -0.006937473 -0.002349496 -0.002312488 0.017580472 -0.029673519 0.007996908 -0.014292530 -0.008112786 -0.029127432 0.018531609 -0.007765725 -0.001086909 -0.003592876 -0.005465062 -0.002368915 -0.002402635 0.002978353 -0.000730941 0.008313468 0.001337192 -0.001643648 0.008094914 -0.002559313 0.006739573 -0.002018362 -0.009816524 -0.007412385 0.007430008 -0.005979300 -0.007859453 0.013918978 -0.000907786 0.009903157 -0.005457431 -0.007258938 -0.004119687 0.009660061 0.005761413 0.010831285 -0.004951432 0.002891349 0.059328657 0.015108638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.351364836056 -689.351411546172 -0.000046710116 -689.351407722976 0.000003823196 -689.351412240283 -0.000004517307 -689.351449941556 -0.000037701273 -689.351449972487 -0.000000030931 -689.351450073457 -0.000000100970 -689.351450085845 -0.000000012388 -689.351450105853 -0.000000020008 -689.351450105973 -0.000000000121 -689.351450105972 0.000000000001 -689.351450105976 -0.000000000004 -689.351450106 12 6.863195690289e+02 -3.118073221217e+03 9.935748934159e+02 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= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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. (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 -24.252759 -18.830959 -18.811050 -18.786165 -18.767884 -14.000925 -10.054826 -10.039311 -9.986047 -9.981697 -9.914603 -9.910589 -1.070912 -1.038674 -1.016805 -0.957584 -0.936249 -0.843160 -0.732347 -0.694355 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13101 0.86138 1.02109 0.93161 1.41237 1.34640 1.14804 0.50636 0.47592 0.39346 1.13237 0.85935 0.95596 0.88635 1.22358 1.20652 1.01629 0.45290 0.42825 0.23117 1.13254 0.85914 0.97611 0.85775 1.03477 1.07101 1.26886 0.29905 0.30266 0.44231 1.13239 0.85935 0.95575 0.88975 1.00336 1.19274 1.24444 0.21638 0.42910 0.49318 1.13254 0.85917 0.97725 0.85148 1.28404 1.05829 1.03298 0.42911 0.25677 0.35981 1.15921 0.83124 0.81865 0.79940 1.13736 1.05692 0.90694 0.42680 0.33563 0.18016 1.17440 0.81397 0.73645 0.51182 0.89870 0.85458 0.80213 0.03320 -0.00156 0.01521 1.17426 0.81418 0.72201 0.64746 0.83473 0.88982 0.94920 0.03758 0.11228 0.21817 1.17419 0.81419 0.72451 0.65252 0.83913 0.90804 0.95657 0.05000 0.14493 0.22280 1.17461 0.81393 0.76429 0.63340 0.95496 0.86845 0.68760 0.15396 0.11805 0.08634 1.17467 0.81383 0.81084 0.24203 0.78537 0.82593 0.81158 0.14269 0.13953 0.09662 1.17472 0.81392 0.81135 0.24780 0.88860 0.80442 0.71607 0.11166 0.08931 0.16915 0.50883 0.26231 0.50886 0.23102 0.50675 0.22031 0.49796 0.22384 0.51303 0.28320 0.51230 0.26679 0.48953 0.19377 0.49782 0.22143 0.47049 0.14203 0.47343 0.15036 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 F O O O O N C C C C C C H H H H H H H H H H -0.227641 -0.392727 -0.244205 -0.416444 -0.241447 -0.652305 0.161105 -0.399698 -0.486875 -0.255592 0.156906 0.172993 0.228854 0.260116 0.272938 0.278200 0.203765 0.220905 0.316700 0.280755 0.387486 0.376211 0.00000 -1.05653382e-01 3.92726873e-01 -3.98205378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2685 0.9982 -1.0121 1.4467 -69.3359 -78.4485 -61.5304 4.2345 4.5898 6.1783 0.4357 -8.6769 8.2412 4.2345 4.5898 6.1783 64.6724 6.7998 17.5877 -0.7511 11.7345 12.0813 -18.2667 11.1338 8.3975 -21.5526 -1680.8281 -579.2173 -324.2434 94.6886 63.8136 9.9867 -11.7738 -1.0481 -4.3751 -527.5455 -380.8514 -136.4494 -12.3694 10.5802 -25.2358 0 -689.3514501 4.655E-9 6.221E-5 0.3239267,-6.4510508,6.1271241,3.1482366,3.4123876,4.5934201 C01 [X(C6H10F1N1O4)] -0.1056534 0.3927269 -0.3982054 @ -0.000010770 0.000029639 -0.000110834 -0.000032557 -0.000001904 -0.000102282 -0.000017006 0.000044553 -0.000024580 -0.000066673 -0.000075775 -0.000017851 -0.000040613 0.000077168 0.000037519 -0.000096432 -0.000125265 -0.000019374 0.000182462 0.000105190 -0.000136762 -0.000063448 -0.000021744 -0.000008895 -0.000029623 0.000150789 -0.000000509 -0.000061204 -0.000089659 0.000155121 0.000004588 -0.000029468 0.000077170 0.000149388 -0.000063300 -0.000041823 0.000022504 -0.000004960 0.000036235 0.000011089 -0.000019545 0.000018949 0.000004409 -0.000030470 0.000030732 0.000000136 -0.000051660 -0.000005405 0.000018070 0.000003746 -0.000017898 -0.000008254 0.000018853 -0.000014510 0.000044856 0.000028875 0.000055650 -0.000019226 0.000045661 0.000049347 0.000008092 -0.000009560 0.000026668 0.000000211 0.000018836 0.000013331 169.06690319999996 AuxInfo=1/0/N:9,8,10,12,11,7,1,6,4,5,2,3/CRV:4.3,5.3,10.1,12.1/rA:22FOO1OO1NCCCCC3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s2s3s7;s4s5s9;s8;s8;s9;s9;s10;s10;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000129665 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.06690319999996 0 1 AuxInfo=1/0/N:9,8,10,12,11,7,1,6,4,5,2,3/CRV:4.3,5.3,10.1,12.1/rA:22FOO1OO1NCCCCC3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s2s3s7;s4s5s9;s8;s8;s9;s9;s10;s10;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15245.inp" -scrdir="/scratch/" chk=000129665-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 000129665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 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| 0.000261 0.000079 0.036136 0.008161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.360976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.8272152270 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 0 169.06690319999996 AuxInfo=1/0/N:9,8,10,12,11,7,1,6,4,5,2,3/CRV:4.3,5.3,10.1,12.1/rA:22FOO1OO1NCCCCC3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s2s3s7;s4s5s9;s8;s8;s9;s9;s10;s10;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.127435 0.000000 3.822332 2.316863 0.000000 6.568993 5.099403 6.311499 0.000000 5.575381 5.320875 6.422692 2.319377 0.000000 3.772687 3.603879 2.762006 5.256010 4.662120 0.000000 2.505857 2.448815 2.466439 4.975879 4.349947 1.470680 0.000000 2.972518 2.797485 3.737975 3.745123 2.918463 2.486732 1.547510 0.000000 4.401869 3.142303 4.110706 2.408059 2.478377 3.014606 2.571606 1.538809 0.000000 1.465089 3.254945 3.185261 6.273891 5.244745 2.468446 1.563186 2.546546 3.937960 0.000000 2.968623 1.387987 1.252328 5.382788 5.349247 2.408519 1.538747 2.588930 3.109874 2.486743 0.000000 5.410224 4.486849 5.621358 1.404052 1.252280 4.223867 3.883719 2.533874 1.512144 5.056801 4.595040 0.000000 3.311820 3.870735 4.579036 4.003459 2.525284 2.718468 2.163476 1.107906 2.166430 2.756271 3.518367 2.623730 0.000000 2.568225 2.599010 4.106113 4.055620 3.264139 3.427592 2.173496 1.102614 2.189160 2.733989 2.861627 2.950872 1.778070 0.000000 4.628478 2.633404 3.947329 2.497419 3.274099 3.627873 2.997110 2.203403 1.102704 4.378857 2.984719 2.142173 3.085282 2.471757 0.000000 4.923265 3.587226 3.918007 2.814218 3.031152 2.538069 2.663364 2.169282 1.110534 4.154094 3.184763 2.128205 2.624872 3.079229 1.778519 0.000000 2.076289 4.210866 4.160539 6.413085 5.017461 2.731034 2.192011 2.769665 4.213060 1.106305 3.455649 5.085427 2.516655 3.052840 4.870693 4.407771 0.000000 2.079088 3.647455 2.936786 7.160065 6.260229 2.735374 2.211037 3.514025 4.768410 1.105126 2.680172 5.999117 3.776439 3.748895 5.125108 4.819620 1.824367 0.000000 4.213812 3.857405 2.358666 6.037467 5.644293 1.023445 2.121881 3.392993 3.825414 2.893939 2.506834 5.118956 3.723544 4.245702 4.263756 3.240956 3.310198 2.763375 0.000000 4.116569 4.474073 3.752736 5.451365 4.493857 1.021568 2.124613 2.778651 3.385949 2.748074 3.352935 4.311227 2.584162 3.766400 4.211161 2.904686 2.584406 3.093677 1.732302 0.000000 3.820769 0.996238 2.398569 5.765977 6.227827 4.327577 3.310490 3.784137 3.980760 4.020429 1.960150 5.316849 4.861504 3.566732 3.311333 4.334497 5.046713 4.211871 4.392132 5.265256 0.000000 7.278901 6.024722 7.272476 0.996135 2.386179 6.045765 5.797634 4.475148 3.272235 7.013955 6.317218 1.967801 4.550433 4.736884 3.460502 3.664150 7.041528 7.947454 6.871297 6.121702 6.710974 0.000000 C6H10FNO4 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 0 169.06690319999996 AuxInfo=1/0/N:9,8,10,12,11,7,1,6,4,5,2,3/CRV:4.3,5.3,10.1,12.1/rA:22FOO1OO1NCCCCC3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s7;s2s3s7;s4s5s9;s8;s8;s9;s9;s10;s10;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3629652 0.4988181 0.4575636 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= 3988 LenP2D= 13961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.27D-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= 138 138 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -689.041495252095 -689.132910726331 -0.091415474236 -689.189015561976 -0.056104835645 -688.631005609167 0.558009952809 -689.306877293622 -0.675871684455 -689.339171129813 -0.032293836191 -689.351113899842 -0.011942770029 -689.351422864108 -0.000308964266 -689.351432065296 -0.000009201188 -689.351435495981 -0.000003430684 -689.351438268638 -0.000002772657 -689.351438023422 0.000000245216 -689.351438405987 -0.000000382566 -689.351438421622 -0.000000015635 -689.351438434219 -0.000000012597 -689.351438434375 -0.000000000156 -689.351438434410 -0.000000000035 -689.351438434404 0.000000000006 -689.351438434 18 6.863196830482e+02 -3.118073283873e+03 9.935749471629e+02 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=50121511. 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= 1.05D+02 5.60D+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= 7.12D+01 3.55D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 1.15D-01 4.10D-02. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 8.24D-05 1.06D-03. 44 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 7.57D-09 8.30D-06. 5 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 4.84D-13 6.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 313 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.135 3.024 83.132 -5.021 2.543 73.882 135.786 13.450 155.247 -16.280 -1.707 135.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT741S Wed Jul 5 07:56:02 2017 -24.25275 -18.83095 -18.81105 -18.78616 -18.76789 -14.00092 -10.05482 -10.03931 -9.98604 -9.98169 -9.91460 -9.91059 -1.07090 -1.03867 -1.01681 -0.95758 -0.93625 -0.84316 -0.73235 -0.69435 -0.63143 -0.61504 -0.55221 -0.53764 -0.48792 -0.46052 -0.45282 -0.43737 -0.43307 -0.42775 -0.42080 -0.41133 -0.40655 -0.38940 -0.36838 -0.36368 -0.34477 -0.33664 -0.32552 -0.31542 -0.30339 -0.29378 -0.28813 -0.27688 -0.25377 -0.23478 -0.20701 -0.07306 -0.05072 0.01828 0.02264 0.03845 0.06167 0.09476 0.10220 0.11589 0.11877 0.13352 0.13882 0.14977 0.15907 0.16601 0.17261 0.17582 0.18612 0.20783 0.21797 0.23819 0.24969 0.26405 0.27471 0.29619 0.29751 0.32418 0.34289 0.34638 0.36128 0.38051 0.38772 0.39751 0.41208 0.44228 0.45383 0.46706 0.48129 0.48754 0.50572 0.51094 0.54491 0.57740 0.58904 0.61489 0.62108 0.64696 0.65498 0.69762 0.74618 0.75742 0.78042 0.79206 0.80493 0.80854 0.83087 0.84406 0.85847 0.89260 0.91385 0.94342 0.97174 0.97481 0.98504 1.01137 1.01867 1.05067 1.05518 1.11091 1.13016 1.16342 1.19302 1.24875 1.28044 1.41406 1.45039 1.55949 1.60293 1.69078 1.72653 1.89232 22.34587 22.42901 22.51911 22.57378 22.62692 22.67065 31.48171 41.44414 41.45201 41.52735 41.53298 52.94420 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 F O O O O N C C C C C C H H H H H H H H H H -0.227667 -0.392781 -0.244228 -0.416427 -0.241436 -0.652374 0.161241 -0.399903 -0.486812 -0.255510 0.156992 0.172964 0.228870 0.260157 0.272936 0.278199 0.203733 0.220903 0.316706 0.280754 0.387480 0.376204 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O O O N C C C C C C -0.227667 -0.005301 -0.244228 -0.040223 -0.241436 -0.054913 0.161241 0.089124 0.064322 0.169126 0.156992 0.172964 0.00000 -9.28213867e-02 -2.43494683e-01 5.06073008e-01 9.51351134e+01 3.02393793e+00 8.31320369e+01 -5.02095292e+00 2.54342456e+00 7.38819027e+01 -12.9124 -0.0001 0.0005 0.0006 1.4381 11.0316 34.8432 50.5881 53.5676 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 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1.0947 1.0872 1.0935 1.3784 3.4010 7.9625 1.0666 1.0653 1.0555 1.0909 1.1123 1.0977 1.0445 1.0640 1.0638 1.1006 0.0076 0.0170 0.0077 0.0256 0.0352 0.0316 0.1020 0.1205 0.1072 0.1811 0.0782 0.2512 0.2029 0.4185 0.3591 0.4763 0.2584 0.3569 0.5164 0.7388 0.3032 0.3672 1.1476 1.9374 0.5329 1.7849 1.1358 3.7395 1.1456 1.4237 1.6769 1.7558 1.5861 1.8814 1.1883 0.9342 1.5112 1.3136 1.7486 1.5401 1.5411 1.4327 2.3469 1.9313 1.3514 1.3471 1.3891 2.0708 5.4851 12.9531 5.5608 5.6542 5.6179 6.0638 6.2498 6.1831 7.4680 7.7055 7.7226 8.5263 1.5462 1.8436 1.1646 1.7481 3.4688 1.7095 8.0244 3.4243 0.3497 0.9184 43.9030 4.6910 9.0236 31.2962 5.1582 38.1385 206.8053 50.1569 28.2404 21.4666 166.3225 129.7240 13.6605 8.1801 21.1416 1.6843 11.8259 64.7778 21.7375 21.6927 177.7503 121.6473 181.3352 22.0534 10.4357 0.6905 7.8739 18.0498 16.0339 34.0229 41.4808 17.3153 15.8152 37.7845 10.2161 18.3981 28.0509 173.9675 139.3296 195.9559 26.7622 7.8793 37.9819 1.7490 23.6016 9.2775 14.8943 31.4754 21.4272 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