Gaussian 09 GINC-KIMIK2063 CBGUSER 000237362 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.1347 0 1 AuxInfo=1/0/N:10,6,7,9,8,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,4.3,8.1,9.1/rA:23SO1O1NCCCCC3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s4;s8;s9;s5;s6;s6;s6;s7;s7;s7;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9478.inp" -scrdir="/scratch/" chk=000237362.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 2 3 4 5 8 18 6 7 11 12 13 14 15 16 17 9 19 20 10 21 22 23 1.451 1.4491 1.7316 1.7779 1.4855 1.0315 1.5241 1.5229 1.1211 1.0984 1.0997 1.1013 1.0984 1.1015 1.0986 1.5085 1.1169 1.1158 1.3297 1.0969 1.0819 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 8 1 1 1 6 6 7 5 5 5 12 12 13 5 5 5 15 15 16 4 4 4 9 9 19 8 8 10 9 9 22 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 3 4 5 4 5 5 8 18 18 6 7 11 7 11 11 12 13 14 13 14 14 15 16 17 16 17 17 9 19 20 19 20 20 10 21 21 22 23 23 119.8898 108.12 108.485 105.2667 110.7701 102.9043 117.491 115.2061 110.7943 107.9919 109.5698 109.83 112.2144 108.5705 108.6424 111.0005 112.3662 112.0694 106.5431 106.9003 107.6375 111.0267 112.1404 112.062 106.6871 106.9555 107.6649 113.0927 109.3877 107.4938 109.0337 111.5561 106.0191 123.4285 114.2314 122.3342 122.8957 124.2222 112.882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 18 18 18 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 4 4 19 19 20 20 8 8 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 18 8 18 8 18 6 7 11 6 7 11 6 7 11 9 19 20 9 19 20 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 10 21 10 21 10 21 22 23 22 23 -7.6022 125.811 -136.8617 -3.4485 107.0568 -119.53 -56.392 -178.8943 61.8414 77.1395 -45.3628 -164.627 -170.7864 66.7113 -52.5529 72.493 -49.2356 -163.922 -62.8353 175.4361 60.7497 176.2113 -64.5951 56.7624 -62.922 56.2716 177.6291 57.1745 176.3681 -62.2743 174.5231 55.2795 -65.9449 54.5707 -64.6728 174.1027 -65.484 175.2724 54.048 117.4166 -63.4511 -120.656 58.4763 -3.9024 175.2299 179.1808 -0.6773 0.1173 -179.7409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3894 LenP2D= 13045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.37D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00387 0.00432 0.00502 0.00592 0.00653 0.01676 0.01711 0.03021 0.03122 0.03306 0.04588 0.05112 0.05502 0.05528 0.05785 0.05848 0.06034 0.06201 0.08441 0.08541 0.09846 0.10272 0.12024 0.12504 0.13426 0.15233 0.15580 0.15863 0.15996 0.16000 0.16002 0.16011 0.16026 0.16040 0.16116 0.16474 0.17160 0.19965 0.21910 0.22700 0.24115 0.25571 0.29465 0.30034 0.30463 0.31650 0.32068 0.32116 0.33005 0.33527 0.33622 0.33750 0.33857 0.33866 0.34082 0.34183 0.35854 0.36576 0.42702 0.58887 0.60161 0.94913 RFO step: Lambda=-3.64713512D-08. 1 2 0.00111504 0.00000056 0.00000029 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.08987 3.08562 3.59331 3.74636 2.83719 1.96693 2.88813 2.88251 2.08501 2.09042 2.08680 2.08483 2.09072 2.08664 2.08436 2.86309 2.09192 2.09074 2.56423 2.07758 2.07036 2.07465 2.11592 1.88158 1.88246 1.88373 1.90321 1.76488 1.96307 1.79406 1.94730 1.85305 1.86747 1.73707 2.03179 1.96787 1.97384 1.89741 1.94241 1.94546 1.88681 1.89036 1.89978 1.89911 1.93500 1.94760 1.88855 1.88784 1.90421 1.99172 1.86685 1.85173 1.92352 1.93929 1.88582 2.16417 2.01997 2.09904 2.12264 2.12303 2.03749 0.19994 2.29660 -2.11363 -0.01698 2.17285 -2.01367 -0.93411 -3.11504 1.11125 1.39478 -0.78615 -2.84305 -2.90635 1.19590 -0.86099 1.46063 -0.67144 -2.68138 -0.54498 -2.67705 1.59620 3.03901 -1.16795 0.95656 -1.16827 0.90795 3.03247 1.15462 -3.05234 -0.92783 3.10991 1.03493 -1.09155 1.04184 -1.03314 3.12357 -1.27834 2.92986 0.80338 1.95791 -1.18204 -2.22461 0.91863 -0.13475 3.00849 -3.13643 0.01409 0.00344 -3.12921 -0.00006 -0.00002 -0.00005 0.00003 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00008 -0.00028 0.00016 0.00039 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00008 -0.00003 -0.00005 -0.00001 0.00002 0.00002 0.00003 -0.00003 0.00006 -0.00002 0.00002 -0.00013 0.00014 0.00009 0.00015 -0.00004 -0.00005 -0.00001 -0.00008 0.00007 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00020 -0.00014 -0.00018 0.00015 0.00019 0.00019 0.00011 -0.00002 -0.00009 0.00001 0.00005 -0.00006 0.00012 0.00021 0.00011 0.00020 0.00018 0.00027 -0.00007 -0.00012 -0.00012 -0.00023 -0.00028 -0.00028 -0.00020 -0.00024 -0.00024 0.00079 0.00083 0.00077 0.00057 0.00062 0.00055 0.00039 0.00035 0.00033 0.00038 0.00034 0.00032 0.00051 0.00047 0.00045 0.00005 0.00006 0.00007 0.00008 0.00009 0.00010 -0.00004 -0.00002 -0.00001 -0.00041 -0.00040 -0.00063 -0.00061 -0.00017 -0.00016 0.00003 0.00004 0.00001 0.00003 -0.00008 -0.00003 -0.00032 0.00003 0.00001 -0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00010 0.00003 0.00010 -0.00003 -0.00001 0.00007 0.00008 0.00005 -0.00003 -0.00001 0.00009 -0.00006 0.00002 0.00001 -0.00001 -0.00005 -0.00001 0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00015 0.00009 0.00013 0.00002 -0.00009 0.00002 -0.00009 0.00008 0.00001 -0.00002 -0.00005 0.00007 -0.00003 0.00011 -0.00004 0.00011 -0.00004 0.00011 -0.00046 -0.00037 -0.00042 -0.00045 -0.00036 -0.00041 -0.00036 -0.00027 -0.00031 0.00059 0.00060 0.00047 0.00042 0.00042 0.00030 0.00016 0.00015 0.00015 0.00009 0.00008 0.00008 0.00007 0.00005 0.00005 0.00011 0.00009 0.00008 0.00019 0.00017 0.00016 0.00021 0.00019 0.00019 -0.00051 -0.00044 -0.00049 -0.00042 -0.00051 -0.00044 0.00003 0.00023 -0.00004 0.00015 -0.00005 0.00005 -0.00061 0.00019 0.00040 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00012 0.00000 -0.00006 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00012 -0.00016 0.00013 0.00016 0.00023 0.00001 -0.00009 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00007 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00036 -0.00006 -0.00004 0.00017 0.00009 0.00021 0.00001 0.00006 -0.00007 -0.00001 0.00000 0.00001 0.00009 0.00032 0.00007 0.00030 0.00015 0.00038 -0.00053 -0.00049 -0.00054 -0.00069 -0.00064 -0.00069 -0.00055 -0.00051 -0.00056 0.00138 0.00143 0.00124 0.00098 0.00104 0.00085 0.00055 0.00050 0.00048 0.00047 0.00042 0.00040 0.00057 0.00052 0.00050 0.00015 0.00015 0.00015 0.00027 0.00026 0.00027 0.00018 0.00017 0.00018 -0.00092 -0.00083 -0.00111 -0.00103 -0.00068 -0.00060 0.00006 0.00027 -0.00003 0.00018 3.08981 3.08567 3.59270 3.74655 2.83759 1.96690 2.88814 2.88249 2.08500 2.09043 2.08681 2.08482 2.09072 2.08664 2.08437 2.86297 2.09192 2.09068 2.56425 2.07759 2.07037 2.07466 2.11590 1.88154 1.88247 1.88384 1.90305 1.76501 1.96323 1.79429 1.94731 1.85297 1.86745 1.73708 2.03180 1.96789 1.97389 1.89738 1.94237 1.94546 1.88680 1.89043 1.89979 1.89911 1.93498 1.94758 1.88857 1.88784 1.90423 1.99137 1.86680 1.85168 1.92369 1.93939 1.88603 2.16419 2.02003 2.09897 2.12263 2.12303 2.03749 0.20003 2.29692 -2.11357 -0.01668 2.17300 -2.01329 -0.93465 -3.11553 1.11071 1.39409 -0.78679 -2.84373 -2.90691 1.19539 -0.86155 1.46200 -0.67001 -2.68014 -0.54399 -2.67600 1.59705 3.03956 -1.16746 0.95704 -1.16779 0.90837 3.03287 1.15520 -3.05182 -0.92733 3.11006 1.03508 -1.09140 1.04211 -1.03288 3.12383 -1.27817 2.93003 0.80356 1.95699 -1.18288 -2.22572 0.91760 -0.13543 3.00789 -3.13638 0.01436 0.00341 -3.12903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.003378 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.646439e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 2 3 4 5 8 18 6 7 11 12 13 14 15 16 17 9 19 20 10 21 22 23 1.6351 1.6328 1.9015 1.9825 1.5014 1.0409 1.5283 1.5254 1.1033 1.1062 1.1043 1.1032 1.1064 1.1042 1.103 1.5151 1.107 1.1064 1.3569 1.0994 1.0956 1.0979 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 2 2 2 3 3 4 1 1 8 1 1 1 6 6 7 5 5 5 12 12 13 5 5 5 15 15 16 4 4 4 9 9 19 8 8 10 9 9 22 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 3 4 5 4 5 5 8 18 18 6 7 11 7 11 11 12 13 14 13 14 14 15 16 17 16 17 17 9 19 20 19 20 20 10 21 21 22 23 23 121.2335 107.8065 107.857 107.9295 109.0458 101.12 112.4758 102.7922 111.572 106.1722 106.9981 99.5269 116.413 112.7505 113.0929 108.7138 111.2918 111.4667 108.106 108.3097 108.8495 108.811 110.8676 111.5892 108.206 108.165 109.1033 114.1172 106.9627 106.0962 110.2098 111.1133 108.0494 123.998 115.7359 120.266 121.6182 121.6406 116.7394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 18 18 18 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 4 4 19 19 20 20 8 8 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 8 18 8 18 8 18 6 7 11 6 7 11 6 7 11 9 19 20 9 19 20 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 10 21 10 21 10 21 22 23 22 11.456 131.5855 -121.1023 -0.9728 124.4954 -115.3751 -53.5206 -178.4787 63.67 79.9149 -45.0432 -162.8945 -166.5219 68.5201 -49.3312 83.6877 -38.4709 -153.632 -31.2248 -153.3834 91.4555 174.1225 -66.9188 54.8068 -66.9368 52.0218 173.7474 66.155 -174.8864 -53.1608 178.1845 59.297 -62.5413 59.6929 -59.1947 178.9671 -73.2437 167.8687 46.0305 112.1797 -67.726 -127.4607 52.6336 -7.7205 172.3738 -179.7045 0.8076 0.1972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,6,7,9,8,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,4.3,8.1,9.1/rA:23SO1O1NCCCCC3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s4;s8;s9;s5;s6;s6;s6;s7;s7;s7;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450964 0.000000 1.449101 2.510135 0.000000 1.731564 2.581935 2.533698 0.000000 1.777943 2.627207 2.662381 2.744896 0.000000 2.675468 3.020616 3.270294 4.089727 1.524140 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0.30612 -0.35782 0.14315 -0.13356 -0.12367 0.37375 2.69062 -1.48260 -0.29394 0.28611 -0.84118 -2.03381 0.08838 0.38231 0.03430 0.04784 0.01654 0.02561 -0.06935 -0.00061 -0.05497 0.00344 -0.01274 0.07004 -0.02666 -0.00360 -0.01468 0.00453 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 0.74093 1.22755 0.97497 1.00695 1.15838 0.38016 1.79913 1.79930 1.80051 0.20894 0.20862 0.20713 0.73636 0.73640 0.75920 0.46645 0.42027 0.18426 1.13251 0.85909 0.95267 1.03372 1.21755 1.11032 1.08936 0.45175 0.37168 0.36043 1.13253 0.85906 0.95569 1.02283 1.22471 1.19736 0.98974 0.46856 0.43409 0.29623 1.15937 0.83096 0.82687 0.80073 0.93648 1.15751 0.96164 0.20925 0.48697 0.21562 1.17427 0.81403 0.72585 0.63649 0.85893 0.87794 0.92161 0.07142 0.08890 0.14484 1.17418 0.81434 0.72163 0.69113 0.87440 0.91945 0.93791 0.13668 0.18192 0.20993 1.17419 0.81436 0.72258 0.68643 0.93419 0.90081 0.89655 0.21242 0.17203 0.15403 1.17433 0.81425 0.73414 0.65976 0.83961 0.91843 0.87475 0.12774 0.14137 0.18486 1.17447 0.81418 0.76629 0.42401 0.93107 0.91035 0.74860 -0.00574 0.04491 0.19954 1.17442 0.81426 0.75625 0.57239 0.93437 0.94259 0.75792 0.11696 0.25189 0.27266 0.49966 0.22703 0.50944 0.26219 0.50815 0.24890 0.50697 0.22965 0.50954 0.26509 0.50575 0.23978 0.50962 0.23696 0.48520 0.17585 0.50559 0.25202 0.50758 0.26302 0.50977 0.21283 0.51877 0.25516 0.52038 0.26023 -0.2282 -3.8723 -0.9883 4.0030 -58.7219 -70.2926 -73.8398 2.2259 4.6145 -0.4244 8.8962 -2.6745 -6.2217 2.2259 4.6145 -0.4244 -11.9266 41.6641 -7.8306 -1.4129 6.3141 0.9880 -4.7043 3.6067 -0.2806 0.3826 -1835.3763 -449.3770 -309.6629 -118.8603 67.5791 -117.9710 25.7124 42.3535 17.5213 -366.0682 -398.2336 -126.4701 9.2488 11.7869 -46.5702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,6,7,9,8,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,4.3,8.1,9.1/rA:23SO1O1NCCCCC3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s4;s8;s9;s5;s6;s6;s6;s7;s7;s7;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635088 0.000000 1.632842 2.847534 0.000000 1.901496 2.861949 2.862427 0.000000 1.982490 2.931172 2.951123 3.000006 0.000000 2.820264 3.213392 3.520359 4.320007 1.528334 0.000000 2.832854 4.203878 3.177651 3.380632 1.525358 2.595494 0.000000 2.837710 2.994698 3.928629 1.501376 4.114932 5.266740 4.776186 0.000000 3.545806 3.537164 4.172022 2.531504 5.227043 6.246162 5.833035 1.515082 0.000000 4.822898 4.892226 5.294116 3.555809 6.443792 7.547852 6.896570 2.536902 1.356932 0.000000 2.423157 3.035469 3.749069 2.903321 1.103341 2.203950 2.205514 3.769976 5.083688 6.256506 0.000000 3.824033 4.211409 4.531340 5.121400 2.155076 1.106204 2.899200 6.082640 7.182017 8.459678 2.570385 0.000000 3.050537 3.584647 3.210190 4.737149 2.186534 1.104286 2.827712 5.783616 6.574292 7.868182 3.119328 1.789526 0.000000 2.932177 2.718457 3.847368 4.499704 2.187936 1.103245 3.538971 5.161454 6.076559 7.417684 2.529916 1.790985 1.795500 0.000000 3.836656 5.057911 4.221501 4.359061 2.153850 2.843807 1.106360 5.696585 6.848759 7.901081 2.621552 2.708185 3.139836 3.867189 0.000000 2.983727 4.442583 2.732480 3.791726 2.178512 2.871250 1.104203 5.240776 6.071201 7.125763 3.109904 3.305688 2.661397 3.845986 1.790717 0.000000 3.026055 4.492553 3.422541 2.904569 2.186653 3.542658 1.102998 4.328239 5.410948 6.329684 2.494975 3.878104 3.852072 4.363541 1.789278 1.798071 0.000000 2.361250 3.532510 2.689182 1.040852 3.581673 4.891382 3.610488 2.118166 2.612587 3.419099 3.706995 5.722620 5.115525 5.187569 4.644671 3.781085 3.024253 0.000000 2.793600 2.406693 4.156908 2.109349 3.928942 4.866146 4.904930 1.106995 2.163265 3.289688 3.462627 5.658095 5.490491 4.560684 5.749736 5.445028 4.658175 2.960001 0.000000 3.740395 3.982172 4.847815 2.097441 4.684201 5.953476 5.198317 1.106373 2.174201 2.677908 4.159063 6.647801 6.565421 5.908149 6.016645 5.790413 4.577591 2.630362 1.791213 0.000000 3.337937 3.114525 3.755251 2.936107 5.218652 6.024319 5.927651 2.225026 1.099408 2.133955 5.243113 7.040772 6.222161 5.773290 6.980149 6.021772 5.684061 2.978149 2.539942 3.128759 0.000000 5.541792 5.535726 5.794491 4.472530 7.292980 8.315329 7.736416 3.537209 2.144838 1.095586 7.195494 9.279772 8.539821 8.152537 8.777365 7.854483 7.208927 4.212966 4.205437 3.770150 2.485476 0.000000 5.371756 5.556035 5.957760 3.814793 6.773676 8.000063 7.124566 2.798598 2.146985 1.097860 6.462148 8.828503 8.410020 7.930354 8.061063 7.462049 6.427692 3.708525 3.621332 2.481394 3.120129 1.867609 0.000000 2.1928371 0.5800487 0.5559138 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= 132 132 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3851 LenP2D= 12718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.45D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -838.276283044688 -838.286638447879 -0.010355403190 -838.631709480857 -0.345071032978 -838.720279725435 -0.088570244578 -838.792744248504 -0.072464523069 -838.795377252746 -0.002633004242 -838.795878141724 -0.000500888978 -838.796034634573 -0.000156492849 -838.796042208589 -0.000007574016 -838.796043524936 -0.000001316347 -838.796166409460 -0.000122884524 -838.796166644854 -0.000000235394 -838.796166615918 0.000000028936 -838.796166661476 -0.000000045557 -838.796166666203 -0.000000004728 -838.796166666460 -0.000000000257 -838.796166666532 -0.000000000072 -838.796166666550 -0.000000000018 -838.796166666546 0.000000000004 -838.796166667 19 8.370872890431e+02 -3.378477684895e+03 1.000439004770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.97638322e-02 -1.52348762e+00 -3.88822262e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022578807 -0.123526605 -0.019041163 0.036132401 0.118910253 -0.134858072 -0.048163521 0.060397541 0.167834473 0.038106717 -0.028249914 0.001369431 -0.042587085 -0.043954223 -0.023713992 -0.008775820 0.010154008 -0.006092344 -0.000567933 -0.007646011 0.010052689 -0.000276864 -0.009940405 -0.012105574 -0.020989627 -0.000106055 -0.007059387 0.023655024 0.006018455 0.005918728 0.004993233 0.010594621 0.009076632 -0.000498439 -0.005201759 -0.000918546 0.000497038 0.001510746 0.004253866 0.001762596 0.001267601 -0.001005304 -0.002956175 -0.000839385 -0.004544390 -0.000072132 0.003425796 0.000804782 0.003925324 -0.000943069 0.000048816 -0.009742000 0.003774171 0.000926544 -0.000408754 0.000186907 0.006541405 -0.003044073 0.005093462 0.000763088 0.001553683 0.001599436 0.000536756 0.002250596 0.011081696 0.000540688 0.002627003 -0.013607267 0.000670875 0.167834473 0.036722704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.869837752558 -838.869851535357 -0.000013782800 -838.869851303110 0.000000232247 -838.869851574517 -0.000000271407 -838.869851630401 -0.000000055884 -838.869851638125 -0.000000007724 -838.869851640253 -0.000000002128 -838.869851640552 -0.000000000299 -838.869851640560 -0.000000000008 -838.869851640564 -0.000000000005 -838.869851641 10 8.356197873597e+02 -3.299791667261e+03 9.624588213873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -88.284450 -18.764716 -18.763147 -14.036249 -9.970785 -9.943233 -9.914057 -9.912034 -9.911445 -9.904867 -7.876405 -5.896524 -5.894992 -5.892692 -0.967022 -0.875747 -0.831971 -0.757566 -0.710437 -0.648394 -0.639417 -0.601135 -0.537972 -0.515235 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2.824437 2.631309 2.625608 2.636097 2.677596 2.689967 2.702811 2.786731 2.729055 2.983675 3.247373 3.318743 4.512260 4.612362 13.878990 13.860244 13.817673 29.694684 57.399717 57.415134 57.394856 57.396871 57.374517 57.394041 80.074117 105.856742 105.854144 495.270742 8.356197873597D+02 PT1237.400S 2018-01-10T04:48:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N C C C C C C H H H H H H H H H H H H H 1.184497 -0.579077 -0.580787 -0.585405 -0.314276 -0.661569 -0.667596 -0.469250 -0.007690 -0.593712 0.273315 0.228375 0.242950 0.263378 0.225363 0.254466 0.253422 0.338949 0.242383 0.229401 0.277401 0.226071 0.219389 0.00000 -9.94323 -9.91406 -9.91203 -9.91144 -9.90487 -7.87640 -5.89652 -5.89499 -5.89269 -0.96702 -0.87575 -0.83197 -0.75757 -0.71044 -0.64839 -0.63942 -0.60113 -0.53797 -0.51523 -0.47679 -0.44455 -0.43581 -0.42984 -0.40342 -0.39965 -0.38894 -0.37769 -0.36488 -0.35938 -0.34315 -0.33426 -0.32996 -0.32433 -0.27186 -0.24450 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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 23 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 0.74110 1.22728 0.97866 1.00502 1.15334 0.57819 1.79748 1.79644 1.79577 0.21054 0.20975 0.20819 0.68971 0.68584 0.69514 0.54771 0.46019 0.25271 1.13286 0.85892 0.97734 1.02505 1.21286 1.10175 0.94492 0.50294 0.43927 0.36025 1.13287 0.85892 0.97820 1.02005 1.21176 1.16437 0.88070 0.51076 0.47034 0.32925 1.15984 0.83046 0.86678 0.86221 0.88560 1.05649 0.95656 0.22454 0.46579 0.17534 1.17455 0.81396 0.73601 0.66966 0.80564 0.81504 0.91629 0.08637 0.10040 0.13293 1.17421 0.81436 0.72358 0.69578 0.86788 0.91671 0.93904 0.12848 0.17801 0.20775 1.17421 0.81437 0.72440 0.69087 0.93506 0.90841 0.88127 0.21601 0.17502 0.13430 1.17432 0.81424 0.73598 0.66754 0.83847 0.92095 0.88083 0.11285 0.18558 0.15177 1.17451 0.81422 0.76525 0.44185 0.91057 0.90227 0.75795 0.01367 0.07255 0.19525 1.17448 0.81431 0.75821 0.57993 0.91571 0.92362 0.76227 0.11627 0.23835 0.26941 0.50901 0.21464 0.50462 0.27013 0.50566 0.25181 0.50460 0.23046 0.50443 0.27122 0.50331 0.24026 0.50736 0.24119 0.49033 0.19715 0.50335 0.22195 0.50906 0.25068 0.51144 0.23334 0.51200 0.26368 0.51217 0.27231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N C C C C C C H H H H H H H H H H H H H 0.966948 -0.556171 -0.557225 -0.483612 -0.250848 -0.645800 -0.653918 -0.482536 -0.048105 -0.552574 0.276341 0.225252 0.242534 0.264941 0.224350 0.256430 0.251452 0.312521 0.274702 0.240263 0.255220 0.224323 0.215512 0.00000 -1.53397198e-01 -1.60938585e+00 -1.97379396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3899 -4.0907 -0.5017 4.1397 -55.9477 -71.3180 -74.8478 4.3823 3.5130 0.5622 11.4235 -3.9468 -7.4766 4.3823 3.5130 0.5622 -14.3694 37.8673 6.7294 -3.5329 1.8337 5.0666 -5.0517 1.8372 5.6410 4.1869 -2028.8576 -462.3190 -350.7650 -126.4551 57.3397 -122.1123 26.4229 12.9936 20.8884 -402.2908 -438.4885 -138.7742 26.7137 7.0145 -47.3496 0 -838.8698516 4.565E-9 2.293E-5 8.4930658,-2.9343599,-5.5587059,3.2581603,2.6118381,0.4179469 C01 [X(C6H13N1O2S1)] -0.1533972 -1.6093858 -0.1973794 @ 0.000066870 0.000018490 -0.000017596 -0.000007370 -0.000028043 0.000054642 -0.000004601 -0.000010460 -0.000009944 -0.000071546 0.000035070 0.000054107 -0.000018513 -0.000029000 -0.000002292 -0.000009595 0.000011517 0.000001451 0.000001608 -0.000008449 0.000008166 0.000070996 0.000005861 -0.000076119 -0.000044524 -0.000009081 0.000001625 0.000021224 -0.000007549 0.000019172 -0.000004330 0.000004401 -0.000004084 -0.000000773 -0.000004434 0.000010861 0.000003283 -0.000005785 0.000012760 -0.000002204 0.000000198 0.000012276 0.000005624 -0.000008357 -0.000005709 0.000004876 -0.000008699 -0.000002255 0.000006129 -0.000004173 -0.000007946 0.000002213 -0.000003032 -0.000010458 -0.000013334 0.000014404 0.000001094 -0.000002837 0.000014393 -0.000008401 0.000006713 0.000008046 -0.000005061 -0.000005473 0.000007019 -0.000005942 -0.000004437 0.000007663 -0.000020346 150.1347 AuxInfo=1/0/N:10,6,7,9,8,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,4.3,8.1,9.1/rA:23SO1O1NCCCCC3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s4;s8;s9;s5;s6;s6;s6;s7;s7;s7;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000237362 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1347 0 1 AuxInfo=1/0/N:10,6,7,9,8,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,4.3,8.1,9.1/rA:23SO1O1NCCCCC3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s4;s8;s9;s5;s6;s6;s6;s7;s7;s7;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22439.inp" -scrdir="/scratch/" chk=000237362-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 000237362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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| 0.000210 0.000053 0.109896 0.035766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.347397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.8432165883 134 304 134 44 44 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,6,7,9,8,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,4.3,8.1,9.1/rA:23SO1O1NCCCCC3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s4;s8;s9;s5;s6;s6;s6;s7;s7;s7;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635089 0.000000 1.632842 2.847535 0.000000 1.901495 2.861949 2.862427 0.000000 1.982490 2.931173 2.951123 3.000005 0.000000 2.820264 3.213392 3.520359 4.320007 1.528335 0.000000 2.832854 4.203879 3.177650 3.380632 1.525358 2.595494 0.000000 2.837710 2.994698 3.928629 1.501375 4.114932 5.266740 4.776186 0.000000 3.545806 3.537164 4.172021 2.531504 5.227043 6.246161 5.833035 1.515082 0.000000 4.822898 4.892227 5.294116 3.555810 6.443793 7.547852 6.896570 2.536902 1.356933 0.000000 2.423158 3.035470 3.749069 2.903321 1.103341 2.203950 2.205514 3.769977 5.083687 6.256507 0.000000 3.824033 4.211410 4.531340 5.121400 2.155077 1.106204 2.899200 6.082641 7.182017 8.459679 2.570386 0.000000 3.050537 3.584647 3.210190 4.737149 2.186534 1.104286 2.827711 5.783616 6.574292 7.868182 3.119327 1.789525 0.000000 2.932177 2.718457 3.847368 4.499704 2.187937 1.103245 3.538971 5.161454 6.076558 7.417684 2.529916 1.790985 1.795500 0.000000 3.836655 5.057911 4.221500 4.359061 2.153850 2.843806 1.106361 5.696585 6.848758 7.901081 2.621552 2.708185 3.139835 3.867188 0.000000 2.983727 4.442584 2.732480 3.791726 2.178512 2.871251 1.104202 5.240776 6.071200 7.125763 3.109905 3.305688 2.661397 3.845986 1.790717 0.000000 3.026055 4.492553 3.422541 2.904570 2.186652 3.542657 1.102998 4.328239 5.410948 6.329684 2.494975 3.878104 3.852071 4.363541 1.789278 1.798071 0.000000 2.361251 3.532511 2.689182 1.040853 3.581674 4.891382 3.610488 2.118166 2.612587 3.419100 3.706996 5.722620 5.115525 5.187570 4.644671 3.781085 3.024253 0.000000 2.793600 2.406693 4.156908 2.109348 3.928942 4.866145 4.904930 1.106995 2.163264 3.289688 3.462627 5.658096 5.490491 4.560684 5.749736 5.445028 4.658175 2.960001 0.000000 3.740394 3.982172 4.847814 2.097440 4.684200 5.953475 5.198316 1.106373 2.174201 2.677908 4.159062 6.647801 6.565420 5.908148 6.016644 5.790412 4.577590 2.630361 1.791214 0.000000 3.337937 3.114525 3.755250 2.936107 5.218652 6.024319 5.927651 2.225026 1.099408 2.133956 5.243113 7.040772 6.222160 5.773290 6.980148 6.021771 5.684061 2.978149 2.539942 3.128759 0.000000 5.541791 5.535726 5.794490 4.472529 7.292979 8.315329 7.736415 3.537208 2.144838 1.095585 7.195494 9.279772 8.539821 8.152537 8.777364 7.854482 7.208926 4.212966 4.205436 3.770149 2.485475 0.000000 5.371756 5.556035 5.957759 3.814793 6.773675 8.000063 7.124566 2.798598 2.146985 1.097860 6.462148 8.828503 8.410019 7.930353 8.061062 7.462048 6.427691 3.708524 3.621332 2.481394 3.120129 1.867609 0.000000 C6H13NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,6,7,9,8,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,4.3,8.1,9.1/rA:23SO1O1NCCCCC3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s4;s8;s9;s5;s6;s6;s6;s7;s7;s7;s4;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1928372 0.5800487 0.5559138 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= 4095 NPrTT= 19949 LenC2= 3851 LenP2D= 12718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.45D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -838.310794774963 -837.940805474571 0.369989300393 -838.239060354028 -0.298254879457 -838.030013385135 0.209046968893 -838.834695477746 -0.804682092612 -838.729699741632 0.104995736115 -838.862277275011 -0.132577533380 -838.869563132155 -0.007285857143 -838.869760483400 -0.000197351245 -838.869836360239 -0.000075876839 -838.869844964889 -0.000008604650 -838.869847018056 -0.000002053167 -838.869853378425 -0.000006360369 -838.869853422167 -0.000000043743 -838.869853344404 0.000000077764 -838.869853525452 -0.000000181049 -838.869853553715 -0.000000028263 -838.869853557844 -0.000000004129 -838.869853558248 -0.000000000404 -838.869853558278 -0.000000000030 -838.869853558275 0.000000000003 -838.869853558 21 8.356197970171e+02 -3.299791767015e+03 9.624588998518e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 2.33D+02 6.81D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 1.53D+02 2.55D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 4.11D-01 1.03D-01. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 7.12D-05 9.45D-04. 36 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 4.24D-09 7.38D-06. 4 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 5.04D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 316 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.588 -5.506 90.740 -1.501 -0.962 87.551 234.537 -14.471 199.853 8.580 6.233 204.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.600S 2018-01-10T04:51:16.000+01:00 -88.28445 -18.76471 -18.76313 -14.03626 -9.97079 -9.94324 -9.91405 -9.91203 -9.91145 -9.90487 -7.87640 -5.89652 -5.89499 -5.89269 -0.96702 -0.87574 -0.83197 -0.75757 -0.71044 -0.64839 -0.63942 -0.60114 -0.53797 -0.51524 -0.47679 -0.44454 -0.43581 -0.42984 -0.40342 -0.39966 -0.38894 -0.37769 -0.36488 -0.35938 -0.34315 -0.33426 -0.32996 -0.32433 -0.27186 -0.24450 -0.24140 -0.23671 -0.23578 -0.22030 -0.09126 -0.04315 -0.03653 -0.01450 0.01162 0.07082 0.09134 0.09729 0.10141 0.11248 0.12177 0.12740 0.13134 0.13417 0.14820 0.16090 0.16649 0.17092 0.17940 0.18529 0.19788 0.21844 0.24358 0.25103 0.26632 0.27298 0.28814 0.29736 0.30788 0.31357 0.31850 0.31904 0.33676 0.34184 0.35751 0.38463 0.39949 0.41495 0.44445 0.50786 0.51796 0.52520 0.55005 0.56988 0.59370 0.61999 0.63064 0.64368 0.71886 0.73819 0.76123 0.77584 0.79083 0.81148 0.82822 0.87420 0.90618 0.92544 0.95601 0.97157 0.98049 1.01753 1.04962 1.06593 1.07965 1.08524 1.11309 1.12967 1.16369 1.18354 1.19866 1.26555 1.29472 1.34345 1.40342 1.55377 5.09038 5.12207 5.17151 7.30200 22.36567 22.46603 22.57325 22.60620 22.61584 22.67693 31.42581 41.41919 41.44060 191.52813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N C C C C C C H H H H H H H H H H H H H 0.966974 -0.556158 -0.557218 -0.483580 -0.251074 -0.645720 -0.653769 -0.482630 -0.047984 -0.552683 0.276384 0.225248 0.242523 0.264931 0.224340 0.256407 0.251434 0.312511 0.274710 0.240280 0.255191 0.224341 0.215542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N C C C C C C 0.966974 -0.556158 -0.557218 -0.171069 0.025310 0.086982 0.078411 0.032360 0.207207 -0.112800 0.00000 3.99875841e-01 1.25195498e+00 -9.61829059e-01 1.50587536e+02 -5.50578644e+00 9.07403106e+01 -1.50136662e+00 -9.61934718e-01 8.75509690e+01 -14.3000 0.0021 0.0024 0.0025 6.7115 14.9220 20.8698 36.8667 50.2512 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 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