Gaussian 09 GINC-KIMIK2131 CBGUSER 000004378 EM64L-G09RevD.01 14-Apr-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 118.0697 0 1 AuxInfo=1/0/N:6,7,9,4,5,8,3,1,2/E:(1,2)/CRV:6.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14481.inp" -scrdir="/scratch/" chk=000004378.chk nprocshared=8 mem=31GB #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 000004378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 8 22 8 5 9 18 5 6 7 10 8 11 12 13 14 15 16 17 19 20 21 1.3613 0.981 1.223 1.4624 1.4546 1.0199 1.5482 1.5331 1.5323 1.0997 1.5214 1.099 1.0947 1.0947 1.0951 1.0949 1.0958 1.0944 1.0956 1.0932 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 5 5 9 5 5 5 6 6 7 3 3 3 4 4 8 4 4 4 12 12 13 4 4 4 15 15 16 1 1 2 3 3 3 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 22 9 18 18 6 7 10 7 10 10 4 8 11 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 2 5 5 19 20 21 20 21 21 111.8061 110.7289 109.1738 109.0606 114.923 111.58 106.9853 110.2353 105.9381 106.6298 110.8482 106.5483 108.2815 115.6692 107.5748 107.681 110.582 111.3259 110.7849 108.2093 107.901 107.9117 111.4972 110.3659 112.0562 107.4564 108.2952 106.9531 122.3253 111.8415 125.8302 108.4841 113.9231 112.003 105.857 106.8953 109.2578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 9 9 9 18 18 18 5 5 5 18 18 18 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 3 3 4 4 11 11 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 5 4 8 11 4 8 11 19 20 21 19 20 21 3 8 11 3 8 11 3 8 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 2 1 2 1 2 0.1669 179.5708 173.7926 -59.5729 56.0117 53.7084 -179.6572 -64.0725 -171.6034 70.7851 -53.8553 -51.4515 -169.063 66.2966 -176.2752 62.3135 -58.0642 57.2883 -64.1231 175.4992 -58.9821 179.6065 59.2288 53.9418 -66.3853 173.5271 -178.9345 60.7384 -59.3492 -63.9434 175.7295 55.6419 63.5335 -177.1185 -58.0406 -65.4263 53.9217 172.9996 -179.9795 -60.6315 58.4464 147.2278 -33.3936 -89.0803 90.2983 31.2397 -149.3816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3240 NPrTT= 16159 LenC2= 3173 LenP2D= 11438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.63D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00212 0.00338 0.00364 0.00867 0.00886 0.01679 0.02185 0.03047 0.04308 0.04720 0.04969 0.05166 0.05332 0.05448 0.05487 0.05563 0.05573 0.06470 0.06974 0.07622 0.12495 0.15020 0.15789 0.15950 0.16000 0.16000 0.16007 0.16019 0.16051 0.16114 0.16361 0.17459 0.17805 0.18045 0.19766 0.23667 0.24265 0.25472 0.27940 0.29337 0.29685 0.30879 0.33668 0.33828 0.34095 0.34154 0.34202 0.34240 0.34266 0.34309 0.34372 0.34426 0.35831 0.37801 0.38595 0.44204 0.46511 0.51031 0.89291 RFO step: Lambda=-1.80439624D-07. 1 2 3 0.00231694 0.00000276 0.00000000 0.00000314 0.00000226 0.00000226 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.66623 1.88267 2.35705 2.77162 2.78139 1.93769 2.97484 2.91823 2.92165 2.10318 2.89836 2.11484 2.09005 2.08570 2.08930 2.08994 2.08885 2.08514 2.08610 2.08640 2.11232 1.89361 2.04506 1.94391 1.98271 1.96566 1.95628 1.81839 1.95542 1.87452 1.88455 1.90888 1.92332 1.97677 1.93476 1.87307 1.84609 1.94715 1.94217 1.92010 1.87737 1.88668 1.88828 1.93830 1.92728 1.93301 1.87949 1.88213 1.90205 2.11598 1.92749 2.23972 1.90624 1.91421 1.99166 1.87241 1.88740 1.88814 -0.02519 3.11498 3.04875 -1.10337 0.96058 0.72441 2.85547 -1.36376 -3.06510 1.17069 -0.95063 -0.75818 -2.80558 1.35629 -2.84390 1.31510 -0.69299 1.21522 -0.90897 -2.91706 -0.81801 -2.94220 1.33290 0.98238 -1.11450 3.07613 -3.07629 1.11002 -0.98253 -1.00962 -3.10651 1.08413 1.28727 -2.91216 -0.80357 -0.94227 1.14149 -3.03310 -3.00297 -0.91921 1.18938 2.72384 -0.41932 -1.44365 1.69638 0.58121 -2.56194 -0.00001 0.00001 0.00009 -0.00004 0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00010 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00003 -0.00005 -0.00010 0.00003 0.00004 -0.00006 0.00003 0.00001 0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00015 0.00002 0.00018 0.00013 0.00016 0.00009 -0.00015 0.00022 0.00002 0.00003 0.00004 0.00010 0.00007 0.00002 0.00006 0.00003 0.00007 0.00004 0.00007 0.00006 0.00013 -0.00011 0.00004 -0.00056 0.00024 0.00003 -0.00009 -0.00008 0.00000 0.00015 0.00000 -0.00021 -0.00030 0.00021 0.00003 0.00032 -0.00001 0.00009 0.00012 -0.00010 -0.00006 -0.00003 -0.00001 -0.00011 -0.00013 0.00005 0.00012 -0.00002 0.00010 0.00021 -0.00016 -0.00005 -0.00006 -0.00016 0.00013 0.00014 0.00002 -0.00006 0.00015 -0.00027 0.00045 0.00015 0.00006 0.00059 0.00030 0.00020 0.00027 0.00023 0.00034 -0.00024 -0.00027 -0.00017 -0.00158 -0.00107 -0.00125 -0.00152 -0.00102 -0.00120 -0.00143 -0.00093 -0.00111 -0.00014 -0.00020 -0.00019 -0.00024 -0.00030 -0.00029 -0.00014 -0.00020 -0.00020 -0.00141 -0.00142 -0.00134 -0.00137 -0.00139 -0.00131 -0.00156 -0.00157 -0.00149 0.00070 0.00024 0.00025 -0.00021 0.00063 0.00017 -0.00008 0.00004 0.00009 -0.00009 0.00001 0.00001 0.00009 -0.00018 -0.00006 0.00002 -0.00016 0.00001 -0.00006 0.00002 -0.00005 0.00001 -0.00011 -0.00004 -0.00013 -0.00004 -0.00009 -0.00010 -0.00034 0.00033 -0.00010 -0.00019 0.00009 0.00013 -0.00002 0.00001 -0.00001 0.00025 0.00008 0.00003 -0.00003 -0.00005 -0.00030 -0.00012 -0.00023 0.00011 0.00008 0.00010 0.00007 0.00003 0.00006 -0.00008 -0.00005 -0.00012 0.00017 -0.00024 0.00025 -0.00001 -0.00010 -0.00005 -0.00027 0.00031 0.00011 0.00005 -0.00022 0.00061 -0.00019 -0.00001 -0.00031 -0.00005 0.00013 -0.00018 0.00168 0.00139 0.00156 0.00173 0.00144 0.00161 -0.00130 -0.00154 -0.00114 -0.00119 -0.00143 -0.00103 -0.00130 -0.00155 -0.00114 -0.00115 -0.00102 -0.00103 -0.00120 -0.00107 -0.00108 -0.00122 -0.00108 -0.00110 -0.00059 -0.00060 -0.00041 -0.00039 -0.00040 -0.00021 -0.00039 -0.00040 -0.00021 0.00274 0.00365 0.00309 0.00399 0.00284 0.00375 -0.00023 0.00007 0.00027 0.00003 0.00016 0.00009 -0.00006 0.00004 -0.00004 0.00004 -0.00012 0.00011 0.00001 0.00004 0.00001 0.00004 -0.00004 0.00000 -0.00006 0.00002 0.00004 -0.00021 -0.00029 -0.00021 0.00016 -0.00016 0.00000 0.00005 -0.00002 0.00016 -0.00001 0.00003 -0.00022 0.00024 0.00000 0.00026 -0.00031 -0.00004 -0.00011 0.00000 0.00002 0.00007 0.00006 -0.00008 -0.00008 -0.00003 0.00006 -0.00013 0.00027 -0.00003 0.00009 -0.00006 -0.00016 -0.00021 -0.00014 0.00045 0.00013 -0.00001 -0.00006 0.00034 0.00026 0.00014 -0.00025 0.00054 0.00042 0.00003 0.00195 0.00163 0.00190 0.00149 0.00116 0.00143 -0.00287 -0.00262 -0.00240 -0.00271 -0.00245 -0.00223 -0.00273 -0.00247 -0.00225 -0.00129 -0.00122 -0.00122 -0.00144 -0.00137 -0.00137 -0.00136 -0.00129 -0.00130 -0.00200 -0.00203 -0.00176 -0.00177 -0.00179 -0.00152 -0.00195 -0.00197 -0.00170 0.00344 0.00389 0.00334 0.00378 0.00348 0.00392 2.66600 1.88273 2.35731 2.77165 2.78156 1.93778 2.97477 2.91828 2.92161 2.10322 2.89824 2.11495 2.09006 2.08574 2.08931 2.08998 2.08881 2.08514 2.08604 2.08642 2.11236 1.89340 2.04476 1.94370 1.98287 1.96551 1.95627 1.81844 1.95539 1.87467 1.88455 1.90891 1.92310 1.97701 1.93477 1.87333 1.84578 1.94712 1.94206 1.92011 1.87739 1.88675 1.88834 1.93822 1.92721 1.93298 1.87955 1.88200 1.90232 2.11595 1.92758 2.23965 1.90608 1.91400 1.99151 1.87286 1.88753 1.88813 -0.02525 3.11532 3.04901 -1.10323 0.96032 0.72495 2.85590 -1.36373 -3.06315 1.17232 -0.94873 -0.75669 -2.80441 1.35772 -2.84677 1.31248 -0.69539 1.21251 -0.91142 -2.91929 -0.82074 -2.94467 1.33065 0.98109 -1.11572 3.07491 -3.07772 1.10865 -0.98390 -1.01098 -3.10779 1.08284 1.28527 -2.91418 -0.80532 -0.94403 1.13970 -3.03463 -3.00491 -0.92118 1.18768 2.72728 -0.41543 -1.44031 1.70016 0.58469 -2.55802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000026 0.007249 0.002317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.622356e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 8 22 8 5 9 18 5 6 7 10 8 11 12 13 14 15 16 17 19 20 21 1.4109 0.9963 1.2473 1.4667 1.4719 1.0254 1.5742 1.5443 1.5461 1.113 1.5337 1.1191 1.106 1.1037 1.1056 1.1059 1.1054 1.1034 1.1039 1.1041 1.1178 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 5 5 9 5 5 5 6 6 7 3 3 3 4 4 8 4 4 4 12 12 13 4 4 4 15 15 16 1 1 2 3 3 3 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 22 9 18 18 6 7 10 7 10 10 4 8 11 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 2 5 5 19 20 21 20 21 21 108.4959 117.173 111.3779 113.6007 112.6241 112.0863 104.1864 112.0371 107.4018 107.9769 109.3708 110.198 113.2604 110.8537 107.319 105.7734 111.5636 111.2782 110.0139 107.5654 108.0985 108.1904 111.0567 110.4251 110.7533 107.6866 107.8383 108.9795 121.2366 110.4369 128.3264 109.2195 109.6762 114.1135 107.2811 108.14 108.1825 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 22 22 9 9 9 18 18 18 5 5 5 18 18 18 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 3 3 4 4 11 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 8 8 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 5 4 8 11 4 8 11 19 20 21 19 20 21 3 8 11 3 8 11 3 8 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 2 1 2 1 -1.4431 178.4749 174.6804 -63.2187 55.037 41.5056 163.6065 -78.1378 -175.6172 67.0756 -54.4671 -43.4406 -160.7478 77.7096 -162.9436 75.3498 -39.7054 69.6267 -52.0799 -167.1351 -46.8688 -168.5754 76.3694 56.2861 -63.8564 176.2495 -176.2582 63.5993 -56.2948 -57.8471 -177.9896 62.1163 73.7551 -166.8543 -46.041 -53.9878 65.4028 -173.784 -172.0574 -52.6668 68.1465 156.0643 -24.025 -82.7153 97.1954 33.3011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:6,7,9,4,5,8,3,1,2/E:(1,2)/CRV:6.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264748 0.000000 3.537717 2.769489 0.000000 3.281597 3.376486 2.479332 0.000000 2.389293 2.447154 1.462417 1.548185 0.000000 3.278325 4.104685 3.868112 1.533059 2.597594 0.000000 4.097134 3.397607 2.953287 1.532277 2.547504 2.514582 0.000000 1.361277 1.222952 2.391800 2.598481 1.521391 3.191025 3.143620 0.000000 3.730202 3.021777 1.454636 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0.04653 0.16939 -0.00438 0.00609 0.01110 0.01302 0.01897 0.00055 0.00056 0.00322 0.00992 0.00144 0.00045 0.00029 0.00010 -0.00102 -0.00078 -0.00015 0.00039 0.00439 0.00022 0.00011 -0.00315 -0.00045 -0.00871 0.00217 0.00180 0.00522 0.00457 0.01542 0.00827 0.03704 -0.04050 0.03716 0.00600 -0.00946 -0.01167 0.11659 0.10685 -0.00473 -0.03247 -0.03491 0.00303 0.02549 0.03816 -0.01413 0.01779 -0.02063 -0.23308 0.09091 -0.02907 0.22340 0.42829 -0.62374 0.53922 -0.02102 -0.07722 0.19814 -0.23492 0.00132 0.79407 -0.09817 -0.09930 1.50392 -0.97469 -0.19059 -0.15459 0.18994 0.89979 -0.03697 -0.05203 0.22039 0.51563 -0.26478 0.07091 -0.22594 -0.02382 0.27548 0.06341 0.35011 0.08592 0.12585 -0.18692 -0.14929 0.10211 -0.24465 -0.06341 -0.34945 0.54838 0.04384 -0.45911 -0.62601 0.05835 -0.24822 -0.14036 0.10316 -0.16109 -0.10421 -0.09968 -1.60342 -0.58919 -0.02950 -0.56452 -0.68468 0.42928 -1.22032 -0.25769 -0.35976 -1.42762 0.77807 -0.13850 -0.68324 -0.27061 -0.17561 -0.14245 0.19234 -0.14598 0.54945 -0.37805 -0.09338 -0.01594 -0.06297 -0.18071 0.03645 -0.00717 -0.01873 0.04598 -0.02805 0.00252 0.00034 -0.00004 0.00007 0.00040 0.00010 -0.00004 -0.00002 -0.00002 0.00000 0.09303 -0.09094 -0.01157 -0.02738 -0.10139 -0.07156 -0.08901 0.14572 -0.09377 -0.02947 -0.00443 0.02742 0.09357 0.02107 -0.01057 -0.02399 -0.04558 -0.04026 -0.04902 -0.10395 0.03002 -0.02879 -0.01655 -0.02363 -0.00489 0.00677 -0.00085 0.00643 0.18912 0.00982 0.03317 0.01528 -0.06432 -0.00195 0.01337 0.04634 -0.01164 -0.01208 0.00133 -0.02792 0.00218 0.03754 -0.01665 0.00521 -0.03862 -0.05537 -0.03688 0.01365 0.01623 -0.01377 0.01949 -0.00585 -0.02583 0.07232 -0.02788 -0.02533 -0.07310 0.07003 -0.05208 0.01035 -0.02014 0.09464 0.12321 0.08262 -0.01985 0.15530 -0.05209 0.05600 -0.18775 0.17557 -0.01111 -0.11787 -0.34368 0.27267 0.32771 -0.15924 0.37195 -0.10959 0.24338 0.83144 0.10341 -0.29647 0.10499 0.07057 0.01086 0.54194 0.02835 -0.05735 -0.12721 -0.16710 -0.05100 0.01509 -0.28522 0.14779 0.34085 -0.03592 -0.43146 -0.43056 -0.01425 0.00832 0.00266 -0.00181 0.00005 0.00329 -0.00465 -0.02610 0.01505 0.00024 0.00000 0.00022 -0.00062 0.00171 -0.00009 0.00011 0.00006 0.00033 0.00837 0.00382 -0.00876 -0.01234 -0.04011 -0.03190 -0.04069 0.07357 -0.05024 -0.01640 -0.01028 -0.00130 0.06548 0.00149 -0.00324 -0.01603 -0.03259 -0.02903 -0.03351 -0.08072 0.03003 -0.02700 -0.02007 -0.02315 -0.00444 0.03350 -0.00204 0.03132 1.35029 0.16356 0.32141 0.07935 -0.55450 0.03488 0.19493 0.54985 0.02225 0.00125 0.16396 -0.28748 0.15158 0.23541 0.03706 0.27589 -0.36311 -0.27383 -0.41265 0.02004 -0.09744 -0.02833 0.08587 0.04967 -0.00906 0.15639 -0.27501 -0.09297 -0.18407 0.01867 0.11523 -0.58278 -0.63096 0.13229 0.16022 0.19100 0.03435 0.30822 -0.31198 0.05462 0.06880 -0.13352 -0.18579 -0.14817 0.94648 -0.81672 -0.94319 0.28692 -1.19627 0.01119 -0.69302 -0.27113 -0.18020 0.80784 -0.24726 0.29064 -0.11131 -0.03921 -0.33141 -0.15974 0.02507 -0.08570 -0.08028 0.05082 -0.55043 0.20585 0.03682 0.16506 0.36509 0.49553 0.00113 -0.05010 -0.00962 -0.06309 0.01871 0.03662 -0.01216 0.00314 -0.01168 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13229 0.85941 0.95177 0.86984 1.24752 1.00450 1.22379 0.48433 0.19048 0.43420 1.13249 0.85917 0.97553 0.83781 1.02969 1.30975 1.05778 0.33299 0.44092 0.22481 1.15937 0.83091 0.83835 0.78217 0.90487 0.92246 1.22193 0.05553 0.13331 0.44054 1.17432 0.81410 0.72765 0.55278 0.83669 0.89158 0.89117 0.05007 0.10624 0.04652 1.17431 0.81403 0.73348 0.58720 0.87932 0.81848 0.92375 0.00967 0.04013 0.14087 1.17422 0.81430 0.72584 0.68630 0.89860 0.90045 0.92433 0.18050 0.17293 0.22755 1.17421 0.81430 0.72480 0.68402 0.92558 0.93257 0.86761 0.19214 0.25546 0.12496 1.17460 0.81385 0.81143 0.22702 0.76060 0.85864 0.83885 0.16977 0.11341 0.10902 1.17421 0.81437 0.73320 0.69069 0.82080 0.95819 0.93467 0.09607 0.24879 0.20545 0.52096 0.28042 0.51887 0.25810 0.51541 0.26814 0.51461 0.26156 0.51439 0.26994 0.51411 0.25934 0.51548 0.28463 0.51226 0.24149 0.51314 0.23555 0.51692 0.25450 0.51535 0.22388 0.51981 0.29071 0.47869 0.14655 0.5963 0.0858 2.5431 2.6135 -54.1216 -48.1343 -60.8790 -1.2325 -3.5106 -3.6976 0.2567 6.2440 -6.5007 -1.2325 -3.5106 -3.6976 -11.9259 27.4780 2.0899 -12.6301 -0.4144 2.2416 2.7768 -2.2543 -1.0467 -0.6407 -859.0890 -398.5258 -285.7671 -10.4596 9.9001 -30.9952 -24.4363 7.3606 -1.7712 -222.6635 -205.4877 -142.2549 -1.1250 -1.3779 1.3473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:6,7,9,4,5,8,3,1,2/E:(1,2)/CRV:6.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317671 0.000000 3.658473 2.882419 0.000000 3.179677 3.421331 2.482119 0.000000 2.419557 2.506158 1.466679 1.574215 0.000000 3.163982 4.269300 3.842535 1.544262 2.594847 0.000000 3.809483 3.331690 3.093046 1.546069 2.588195 2.562560 0.000000 1.410908 1.247295 2.461075 2.559207 1.533747 3.227982 2.980123 0.000000 4.120897 3.225189 1.471851 3.856595 2.507826 5.064765 4.482574 3.034517 0.000000 4.148282 4.285668 2.546038 1.112955 2.139062 2.156719 2.165902 3.460719 3.936821 0.000000 2.441203 3.271152 2.167949 2.186210 1.119126 2.662169 3.517355 2.130259 2.808773 2.552517 0.000000 3.387212 4.821242 4.073766 2.205327 2.836388 1.106007 3.529726 3.642620 5.127631 2.497613 2.450766 0.000000 2.557452 3.945773 4.280190 2.199990 2.890775 1.103703 2.859350 2.966445 5.378998 3.091347 2.983351 1.782755 0.000000 4.183780 5.140359 4.638259 2.185358 3.548962 1.105608 2.782887 4.208314 5.963575 2.502484 3.697592 1.790352 1.789526 0.000000 3.413127 2.978353 3.693663 2.200484 2.962876 2.782392 1.105947 2.784133 4.932183 3.095182 3.859364 3.825369 2.633715 3.059806 0.000000 4.760134 4.419233 3.980143 2.192028 3.537364 2.862519 1.105373 4.055318 5.421691 2.457790 4.355689 3.849504 3.295343 2.636678 1.785434 0.000000 4.243248 3.148789 2.707177 2.194726 2.738355 3.518933 1.103408 3.111865 4.008176 2.563795 3.807420 4.374509 3.832221 3.822328 1.785573 1.797974 0.000000 4.462272 3.839560 1.025379 2.564205 2.073390 3.950120 3.232998 3.352255 2.103853 2.174737 2.602802 4.118358 4.614903 4.581992 4.069479 3.893146 2.850353 0.000000 5.195094 4.050627 2.110616 4.585855 3.431707 5.912154 5.059066 4.031355 1.103914 4.480306 3.792719 5.999520 6.318844 6.721803 5.615173 5.905925 4.405541 2.364444 0.000000 3.844332 2.610835 2.116516 4.268208 2.836147 5.414713 4.687316 2.762496 1.104075 4.593940 3.237490 5.580498 5.515823 6.362954 4.906260 5.719270 4.184781 2.981462 1.778124 0.000000 4.208969 3.876142 2.181766 4.239353 2.819106 5.214462 5.158588 3.432817 1.117794 4.264071 2.658660 5.040800 5.543249 6.171646 5.602077 6.077081 4.859813 2.643251 1.799012 1.799626 0.000000 0.996266 2.377025 4.390184 4.012832 3.285113 3.978203 4.377290 1.968514 4.720395 5.034977 3.404861 4.285807 3.204275 4.919601 3.771036 5.328713 4.754843 5.267668 5.766446 4.232163 4.868421 0.000000 1.8164735 1.3186574 1.0424421 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= 115 115 115 115 116 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 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= 3240 NPrTT= 16159 LenC2= 3167 LenP2D= 11383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.81D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.773435451516 -440.868066558569 -0.094631107052 -440.934838708725 -0.066772150157 -440.414064411162 0.520774297564 -441.007716131108 -0.593651719946 -441.049625757378 -0.041909626270 -441.056444312158 -0.006818554780 -441.056640005600 -0.000195693442 -441.056652567266 -0.000012561666 -441.056653383464 -0.000000816199 -441.056717438811 -0.000064055347 -441.056717558756 -0.000000119945 -441.056717511689 0.000000047066 -441.056717575779 -0.000000064089 -441.056717578116 -0.000000002337 -441.056717578175 -0.000000000059 -441.056717578185 -0.000000000011 -441.056717578183 0.000000000002 -441.056717578 18 4.394945988466e+02 -2.028757759128e+03 6.491673167280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24075821. IVT= 60586 IEndB= 60586 NGot= 4160749568 MDV= 4137660692 LenX= 4137660692 LenY= 4137646795 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34601367e-01 3.37494598e-02 1.00052709e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009728980 0.015596520 0.026766597 -0.017338792 0.002964548 -0.037466880 0.001775202 -0.002431936 -0.008023333 0.006914185 -0.000047973 -0.011022988 0.000740013 -0.003809134 0.004229985 -0.005644632 0.002863144 0.003410840 0.002123918 -0.003398355 -0.003927366 0.020476093 -0.014981314 0.010587242 -0.015603983 -0.015192103 -0.000463958 -0.003545966 -0.006905770 0.006396063 0.002562800 0.010434923 0.012084322 -0.000138362 0.004086081 0.006916910 -0.000494018 0.006039000 -0.002868271 0.005157622 -0.003100023 -0.001358169 -0.002636785 0.004515095 -0.004218001 0.007567304 -0.000649362 0.000081929 -0.006121943 -0.001911373 -0.001605372 0.005576787 -0.008924334 -0.000219382 -0.004564465 -0.005183466 -0.000957881 0.002344550 0.004702558 -0.004356070 -0.004650266 0.006893436 0.013640113 -0.004228242 0.008439839 -0.007626330 0.037466880 0.009229348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -441.068546355989 -441.068613202803 -0.000066846814 -441.068611142521 0.000002060282 -441.068613828598 -0.000002686078 -441.068613861033 -0.000000032435 -441.068613900231 -0.000000039198 -441.068613900813 -0.000000000582 -441.068613900836 -0.000000000023 -441.068613900840 -0.000000000004 -441.068613901 9 4.389170735324e+02 -2.014419622384e+03 6.424004744992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24074572. IVT= 60586 IEndB= 60586 NGot= 4160749568 MDV= 4137660692 LenX= 4137660692 LenY= 4137646795 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= 6786 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 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 -18.808290 -18.764626 -13.983938 -10.031759 -9.945858 -9.916648 -9.908564 -9.881907 -9.875696 -1.013481 -0.933261 -0.829212 -0.726317 -0.652278 -0.613240 -0.600704 -0.543567 -0.513341 -0.442957 -0.439717 -0.412016 -0.403364 -0.395413 -0.378650 -0.369726 -0.354210 -0.345449 -0.337747 -0.327403 -0.323902 -0.292151 -0.289843 -0.288018 -0.272079 -0.228689 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0.38497 -0.17422 0.19428 0.12508 -0.12389 0.38132 -0.13191 -0.58183 -1.21088 0.53934 0.51130 1.02081 0.13329 -0.82322 0.44618 -0.07560 0.69833 0.17043 0.02614 -0.16333 0.15084 -0.27697 -0.19960 -0.22367 -0.21903 0.07841 0.09569 -0.32275 0.45806 0.16299 0.03931 0.33607 -0.45839 -0.00743 0.04943 -0.00256 -0.05363 0.03105 0.04257 -0.01402 -0.00268 -0.00797 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13239 0.85934 0.95462 0.89288 1.24508 0.99019 1.20379 0.49266 0.21337 0.43679 1.13254 0.85912 0.97816 0.85095 1.02462 1.30629 1.04294 0.32677 0.45105 0.24473 1.15927 0.83112 0.82386 0.76730 0.90528 0.91521 1.24399 0.06968 0.15141 0.48321 1.17438 0.81410 0.72772 0.56450 0.82417 0.88816 0.87954 0.04694 0.12545 0.03542 1.17437 0.81407 0.73224 0.58970 0.86674 0.81560 0.91227 0.00848 0.00815 0.15541 1.17425 0.81431 0.72397 0.69757 0.89251 0.90349 0.91120 0.18115 0.18912 0.21821 1.17424 0.81433 0.72352 0.69933 0.92769 0.92474 0.85752 0.22017 0.23626 0.12178 1.17473 0.81383 0.81349 0.26010 0.74458 0.83535 0.82684 0.16740 0.10102 0.11364 1.17427 0.81444 0.73203 0.69657 0.79738 0.95280 0.93176 0.09337 0.23573 0.21486 0.51610 0.29026 0.50968 0.27133 0.51113 0.27883 0.50919 0.25193 0.51031 0.27994 0.51072 0.27442 0.51118 0.28351 0.50704 0.23755 0.50504 0.23508 0.51266 0.26820 0.51128 0.23182 0.51086 0.29936 0.47392 0.15306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C H H H H H H H H H H H H H -0.421112 -0.217183 -0.350331 -0.080388 -0.077032 -0.705782 -0.699557 0.149006 -0.643210 0.193648 0.218993 0.210036 0.238873 0.209746 0.214859 0.205314 0.255409 0.259880 0.219133 0.256900 0.189779 0.373018 0.00000 3.64728566e-01 -9.07656976e-02 8.19232680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9270 -0.2307 2.0823 2.2910 -55.4045 -48.5288 -60.1408 -0.5399 -3.8479 -4.0972 -0.7131 6.1626 -5.4495 -0.5399 -3.8479 -4.0972 -11.5286 23.5799 5.0004 -10.1607 -2.8151 3.4118 2.6956 -0.0749 -5.2583 -0.6206 -870.3591 -411.4925 -319.4635 -31.7150 2.8302 -44.0911 -16.6190 4.4700 26.0473 -227.2169 -212.0327 -144.7314 7.9237 -0.3800 -7.8935 0 -441.0686139 6.048E-9 3.584E-5 -0.5302022,4.5817352,-4.0515329,-0.4014315,-2.8607916,-3.046148 C01 [X(C6H13N1O2)] 0.3647286 -0.0907657 0.8192327 @ 0.000027234 -0.000014511 0.000038102 -0.000073132 0.000004343 -0.000065165 0.000084775 -0.000002893 -0.000075690 0.000031636 -0.000002670 -0.000049031 -0.000064178 0.000019662 0.000055788 -0.000012553 0.000002568 0.000021825 0.000028496 -0.000031710 0.000029267 0.000090236 -0.000054924 0.000115130 -0.000110525 0.000003955 0.000025406 -0.000008551 -0.000008598 -0.000014627 0.000000167 0.000009235 -0.000010714 -0.000007020 -0.000004135 -0.000014391 -0.000005710 0.000023222 -0.000018527 -0.000010265 0.000011923 0.000001350 -0.000010996 0.000001241 -0.000006942 -0.000021503 0.000027015 0.000011350 -0.000008291 0.000014107 -0.000001147 0.000005227 -0.000012313 -0.000006039 0.000038752 0.000012752 0.000011276 0.000009831 0.000010445 -0.000001646 0.000028847 0.000003874 -0.000027510 -0.000012479 -0.000012589 -0.000018064 118.0697 AuxInfo=1/0/N:6,7,9,4,5,8,3,1,2/E:(1,2)/CRV:6.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000004378 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:6,7,9,4,5,8,3,1,2/E:(1,2)/CRV:6.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15512.inp" -scrdir="/scratch/" chk=000004378-Freq.chk nprocshared=8 mem=31GB #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 000004378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000302 0.000068 0.018424 0.006874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.286484e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 492.0334500963 116 268 116 36 36 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 0 118.0697 AuxInfo=1/0/N:6,7,9,4,5,8,3,1,2/E:(1,2)/CRV:6.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317671 0.000000 3.658473 2.882419 0.000000 3.179677 3.421331 2.482120 0.000000 2.419558 2.506159 1.466679 1.574215 0.000000 3.163983 4.269301 3.842535 1.544263 2.594848 0.000000 3.809483 3.331690 3.093046 1.546069 2.588194 2.562561 0.000000 1.410909 1.247295 2.461075 2.559207 1.533747 3.227983 2.980122 0.000000 4.120897 3.225189 1.471850 3.856595 2.507825 5.064765 4.482573 3.034516 0.000000 4.148283 4.285669 2.546038 1.112955 2.139062 2.156720 2.165903 3.460720 3.936821 0.000000 2.441203 3.271152 2.167949 2.186209 1.119126 2.662169 3.517355 2.130259 2.808773 2.552518 0.000000 3.387212 4.821242 4.073766 2.205327 2.836388 1.106007 3.529726 3.642620 5.127631 2.497614 2.450766 0.000000 2.557453 3.945774 4.280191 2.199989 2.890775 1.103703 2.859350 2.966446 5.378998 3.091347 2.983351 1.782755 0.000000 4.183780 5.140359 4.638259 2.185358 3.548961 1.105608 2.782887 4.208315 5.963575 2.502485 3.697593 1.790352 1.789526 0.000000 3.413127 2.978353 3.693662 2.200484 2.962876 2.782393 1.105946 2.784133 4.932182 3.095182 3.859364 3.825369 2.633716 3.059806 0.000000 4.760134 4.419232 3.980142 2.192028 3.537363 2.862519 1.105373 4.055318 5.421690 2.457790 4.355688 3.849504 3.295342 2.636678 1.785434 0.000000 4.243248 3.148789 2.707177 2.194727 2.738355 3.518934 1.103409 3.111864 4.008175 2.563796 3.807420 4.374509 3.832222 3.822329 1.785572 1.797974 0.000000 4.462272 3.839560 1.025379 2.564205 2.073390 3.950120 3.232998 3.352255 2.103853 2.174737 2.602802 4.118358 4.614903 4.581991 4.069478 3.893145 2.850352 0.000000 5.195094 4.050627 2.110616 4.585855 3.431708 5.912155 5.059066 4.031355 1.103914 4.480307 3.792720 5.999520 6.318845 6.721804 5.615172 5.905925 4.405540 2.364444 0.000000 3.844332 2.610836 2.116516 4.268209 2.836148 5.414714 4.687316 2.762496 1.104076 4.593941 3.237490 5.580498 5.515824 6.362954 4.906260 5.719270 4.184781 2.981463 1.778124 0.000000 4.208969 3.876142 2.181766 4.239353 2.819107 5.214463 5.158588 3.432817 1.117794 4.264072 2.658661 5.040801 5.543250 6.171647 5.602077 6.077080 4.859812 2.643251 1.799011 1.799626 0.000000 0.996265 2.377025 4.390184 4.012832 3.285113 3.978203 4.377290 1.968514 4.720394 5.034978 3.404860 4.285807 3.204275 4.919601 3.771036 5.328712 4.754843 5.267668 5.766445 4.232162 4.868421 0.000000 C6H13NO2 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 0 118.0697 AuxInfo=1/0/N:6,7,9,4,5,8,3,1,2/E:(1,2)/CRV:6.3,9.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8164733 1.3186574 1.0424421 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= 3240 NPrTT= 16159 LenC2= 3167 LenP2D= 11383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.81D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.796248259680 -440.885493630997 -0.089245371317 -440.936804392004 -0.051310761007 -440.447640631269 0.489163760735 -441.027392699294 -0.579752068025 -441.059252515937 -0.031859816643 -441.068090703334 -0.008838187398 -441.068472461746 -0.000381758412 -441.068484161877 -0.000011700131 -441.068484792900 -0.000000631022 -441.068610969123 -0.000126176223 -441.068611166935 -0.000000197812 -441.068611159073 0.000000007862 -441.068611172693 -0.000000013620 -441.068611173760 -0.000000001067 -441.068611174188 -0.000000000429 -441.068611174197 -0.000000000009 -441.068611174195 0.000000000002 -441.068611174 18 4.389170443491e+02 -2.014419588970e+03 6.424004833506e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24074768. IVT= 60782 IEndB= 60782 NGot= 4160749568 MDV= 4137660496 LenX= 4137660496 LenY= 4137646599 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= 6786 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= 4160749228 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24074667. 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= 6786 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= 4.17D-15 1.45D-09 XBig12= 7.62D+01 3.75D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 2.43D+01 1.92D+00. 66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 3.27D-02 2.74D-02. 66 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 1.79D-05 4.53D-04. 28 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 7.55D-10 2.23D-06. 3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 2.54D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 295 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.027 -1.046 78.716 4.031 -0.495 71.703 122.173 -1.539 125.432 19.251 -1.016 129.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT417.200S 2017-04-14T23:51:03.000+02:00 -18.80829 -18.76462 -13.98393 -10.03176 -9.94586 -9.91665 -9.90856 -9.88191 -9.87570 -1.01348 -0.93326 -0.82921 -0.72632 -0.65228 -0.61324 -0.60070 -0.54357 -0.51334 -0.44296 -0.43972 -0.41201 -0.40336 -0.39541 -0.37865 -0.36972 -0.35421 -0.34545 -0.33775 -0.32740 -0.32390 -0.29215 -0.28984 -0.28802 -0.27208 -0.22869 -0.16962 -0.05208 0.03825 0.06337 0.10327 0.10703 0.10820 0.11695 0.12900 0.14074 0.14372 0.15522 0.16126 0.16937 0.17945 0.18318 0.18538 0.20216 0.21223 0.22072 0.23108 0.23339 0.24982 0.27333 0.28047 0.29710 0.30626 0.32408 0.34309 0.34863 0.36972 0.38100 0.39594 0.40348 0.44387 0.45651 0.47494 0.49607 0.51157 0.51961 0.53595 0.58211 0.61359 0.65204 0.70019 0.73385 0.75571 0.79084 0.82625 0.83024 0.87663 0.90124 0.92988 0.95275 0.97778 1.00217 1.03479 1.04931 1.06660 1.07851 1.11054 1.11925 1.13938 1.15563 1.17251 1.17982 1.25574 1.30073 1.36212 1.50199 1.62853 1.78123 22.39061 22.53566 22.56582 22.62853 22.65372 22.66895 31.51824 41.46106 41.56457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C H H H H H H H H H H H H H -0.421129 -0.217244 -0.350312 -0.080540 -0.077055 -0.705675 -0.699549 0.149126 -0.643218 0.193665 0.219021 0.210031 0.238848 0.209730 0.214869 0.205325 0.255419 0.259871 0.219130 0.256897 0.189778 0.373014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.048115 -0.217244 -0.090441 0.113124 0.141965 -0.047066 -0.023936 0.149126 0.022587 0.00000 -3.09223809e-01 -3.08091741e-01 -7.88600383e-01 8.40272268e+01 -1.04626914e+00 7.87160860e+01 4.03110161e+00 -4.94876183e-01 7.17034988e+01 -12.9084 -0.0003 0.0004 0.0005 10.9059 13.9834 40.0034 80.7309 107.7748 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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1.0524 1.0520 1.0526 8.1905 1.0799 1.0567 1.0831 1.0358 1.0367 1.0746 1.0996 1.0994 1.1004 1.0989 1.0997 1.0750 1.0639 0.0052 0.0125 0.0154 0.0495 0.0439 0.0333 0.0299 0.0360 0.1319 0.1619 0.1848 0.2860 0.2710 0.4439 0.3050 0.2899 0.7975 0.9208 1.4707 1.2678 0.6161 0.9396 0.8475 1.4579 1.7192 1.1163 1.0927 1.1000 2.6239 1.7011 1.7712 1.4249 1.4352 1.2387 1.5681 1.6761 1.3600 1.3966 1.4390 1.4784 1.3291 1.3386 1.3975 1.3542 1.3748 1.3912 13.4590 5.2205 5.1566 5.5303 5.4207 5.4329 5.8179 6.1123 6.1144 6.1760 6.1814 6.2032 7.7182 7.7067 0.9239 0.1013 2.7379 0.8963 1.5439 1.1153 0.7276 0.4145 0.8096 10.2669 3.9368 8.5427 17.3070 10.1506 110.2705 67.2775 39.8497 57.9297 0.6312 6.0776 3.7445 12.2139 1.7178 89.1892 196.7271 4.6956 5.7247 6.5922 36.3323 3.8934 13.8806 9.0191 10.6975 9.3251 1.7400 9.9313 24.8492 15.5154 11.1038 14.6289 2.5736 1.8523 11.9715 7.3179 16.8366 22.4756 191.6783 53.6207 155.5816 40.1156 28.8036 27.1498 34.9917 24.0206 46.7027 25.0243 39.7264 17.9506 0.4162 21.8925 8 8 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