Gaussian 09 GINC-KIMIK2070 CBGUSER 000202538 EM64L-G09RevD.01 7-Nov-2017 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 144.08709999999996 0 1 AuxInfo=1/0/N:10,9,6,7,5,8,11,3,4,1,2/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3CC3C3CCC3HHHHHHHHHH/rB:;;;;s5;s3s5;s1s4s5;s7;s6;s2s3s4;s6;s6;s3;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18505.inp" -scrdir="/scratch/" chk=000202538.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 000202538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 8 11 7 11 14 8 11 21 6 7 8 10 12 13 9 15 16 17 18 19 20 1.2119 1.2147 1.4112 1.4294 1.0238 1.4463 1.4066 1.0304 1.504 1.3646 1.4647 1.5279 1.1091 1.1151 1.4905 1.1047 1.1 1.1025 1.0959 1.0943 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 8 8 11 6 6 7 5 5 5 10 10 12 3 3 5 1 1 4 7 7 7 15 15 16 6 6 6 18 18 19 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 11 21 21 7 8 8 10 12 13 12 13 13 5 9 9 4 5 5 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 123.0406 120.3324 116.6251 124.7152 118.0042 117.2805 123.0671 115.2779 121.6459 111.7719 110.2884 109.3355 110.3938 109.3369 105.5145 120.1453 114.8467 125.0073 116.1531 128.6496 115.1962 111.6679 113.1516 111.2459 106.4249 106.3391 107.6309 111.1521 112.0752 110.9919 107.9079 107.173 107.3167 120.3765 124.3706 115.2528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 7 7 14 14 11 11 21 21 8 8 21 21 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 12 12 12 13 13 13 3 3 3 5 5 5 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 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 7 11 11 11 11 8 8 8 8 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 5 9 5 9 2 4 2 4 1 5 1 5 2 3 2 3 10 12 13 10 12 13 3 9 3 9 1 4 1 4 18 19 20 18 19 20 18 19 20 15 16 17 15 16 17 -0.4694 179.245 -179.9518 -0.2374 -179.4724 0.5943 0.0279 -179.9054 179.2661 -0.376 -0.6299 179.7281 179.9172 -0.1525 -0.1862 179.7441 -81.7073 41.5028 157.0935 97.2128 -139.5772 -23.9865 178.7252 -0.9583 -0.1277 -179.8112 1.9954 -178.4159 -179.0677 0.5209 -179.6087 59.5476 -60.4289 57.241 -63.6027 176.4209 -58.4102 -179.2539 60.7696 163.0067 42.9544 -78.3566 -17.2949 -137.3472 101.3418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3586 LenP2D= 12842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.31D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00203 0.00398 0.01214 0.01331 0.01419 0.01427 0.01466 0.01576 0.01987 0.03890 0.04136 0.04537 0.05501 0.05520 0.05643 0.07258 0.07386 0.09325 0.12908 0.15311 0.15818 0.15917 0.16004 0.16014 0.16046 0.16098 0.16241 0.19647 0.21637 0.23586 0.24364 0.24951 0.25388 0.25775 0.27599 0.29392 0.32017 0.32340 0.32781 0.33217 0.33312 0.33519 0.33674 0.33749 0.33913 0.34190 0.34342 0.36607 0.39963 0.42283 0.42862 0.43659 0.45455 0.53692 0.81543 0.97234 RFO step: Lambda=-1.37098885D-07. 1 2 0.00081378 0.00000050 0.00000050 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.39427 2.38239 2.65603 2.65673 1.93144 2.69497 2.64435 1.93628 2.86575 2.61561 2.78915 2.93317 2.08923 2.08758 2.85591 2.07536 2.09141 2.09149 2.08852 2.08992 2.08630 2.18625 2.09484 2.00209 2.22097 2.03251 2.02970 2.17539 2.02999 2.07736 1.96669 1.93502 1.87789 1.91929 1.89123 1.87018 2.09942 1.99250 2.19126 2.08494 2.18328 2.01497 1.94503 1.93619 1.93311 1.88674 1.88140 1.87893 1.93122 1.94567 1.92569 1.88785 1.88428 1.88727 2.14558 2.17031 1.96730 -0.00685 3.12998 3.13531 -0.01105 -3.14129 -0.00205 -0.00023 3.13901 -3.13588 0.00603 0.00486 -3.13641 3.14127 0.00207 0.00053 -3.13867 -1.54696 0.61272 2.65255 1.56225 -2.56126 -0.52143 3.12365 -0.01260 0.01526 -3.12099 0.01623 -3.12570 3.12735 -0.01458 -3.11283 1.06862 -1.02865 1.00199 -1.09974 3.08617 -1.03691 -3.13864 1.04727 3.13343 1.03016 -1.05533 -0.01322 -2.11649 2.08120 0.00005 -0.00013 0.00011 -0.00004 -0.00001 -0.00006 0.00013 -0.00001 0.00002 -0.00009 0.00007 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00005 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00004 -0.00003 0.00000 0.00001 0.00000 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 -0.00001 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 0.00000 0.00005 -0.00009 0.00010 -0.00006 0.00000 -0.00017 0.00016 -0.00001 -0.00003 -0.00004 0.00008 0.00001 0.00002 -0.00002 -0.00010 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00018 -0.00015 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00004 0.00008 0.00009 -0.00013 0.00004 -0.00002 0.00011 -0.00001 -0.00002 -0.00004 -0.00002 0.00005 -0.00001 0.00002 0.00000 -0.00004 -0.00004 0.00009 -0.00010 0.00001 0.00005 -0.00030 -0.00017 -0.00052 -0.00006 -0.00010 0.00014 0.00011 0.00014 0.00005 0.00009 0.00000 0.00001 0.00005 0.00006 0.00010 0.00095 0.00093 0.00094 0.00076 0.00074 0.00075 -0.00013 0.00026 0.00006 0.00046 -0.00002 0.00008 -0.00020 -0.00010 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00001 -0.00299 -0.00302 -0.00306 -0.00337 -0.00339 -0.00343 0.00002 -0.00008 0.00018 -0.00008 -0.00001 -0.00013 0.00021 -0.00001 0.00007 -0.00015 0.00012 -0.00002 0.00003 0.00001 -0.00001 0.00007 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00008 0.00006 0.00007 0.00015 -0.00022 -0.00022 0.00016 0.00006 0.00006 -0.00009 -0.00003 0.00003 -0.00001 0.00004 -0.00002 0.00010 -0.00007 0.00018 -0.00012 -0.00007 0.00008 0.00000 0.00003 -0.00007 0.00000 -0.00006 0.00003 0.00011 -0.00004 -0.00002 -0.00001 -0.00006 0.00018 -0.00011 -0.00007 0.00004 0.00063 -0.00026 0.00032 0.00002 0.00002 0.00031 0.00031 -0.00012 -0.00011 -0.00017 -0.00016 0.00002 0.00002 0.00007 0.00007 0.00003 0.00004 0.00002 0.00021 0.00022 0.00020 0.00005 -0.00061 -0.00013 -0.00079 0.00001 0.00000 0.00018 0.00016 -0.00029 -0.00035 -0.00032 -0.00023 -0.00030 -0.00026 -0.00029 -0.00036 -0.00032 0.00131 0.00133 0.00138 0.00193 0.00195 0.00200 0.00008 -0.00017 0.00028 -0.00014 -0.00001 -0.00030 0.00037 -0.00002 0.00004 -0.00019 0.00020 0.00000 0.00005 -0.00002 -0.00010 0.00008 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00012 0.00009 0.00004 0.00033 -0.00037 -0.00024 0.00015 0.00008 0.00004 -0.00009 -0.00004 0.00002 0.00002 0.00005 -0.00006 0.00005 0.00001 0.00027 -0.00024 -0.00003 0.00006 0.00011 0.00002 -0.00009 -0.00004 -0.00007 0.00008 0.00010 -0.00002 -0.00002 -0.00005 -0.00010 0.00027 -0.00022 -0.00005 0.00009 0.00032 -0.00043 -0.00020 -0.00004 -0.00008 0.00045 0.00042 0.00002 -0.00006 -0.00008 -0.00016 0.00003 0.00007 0.00013 0.00016 0.00098 0.00097 0.00096 0.00097 0.00096 0.00095 -0.00008 -0.00035 -0.00007 -0.00033 -0.00001 0.00007 -0.00002 0.00006 -0.00029 -0.00039 -0.00032 -0.00022 -0.00032 -0.00025 -0.00030 -0.00040 -0.00033 -0.00169 -0.00169 -0.00168 -0.00144 -0.00144 -0.00143 2.39434 2.38222 2.65630 2.65659 1.93143 2.69467 2.64472 1.93627 2.86578 2.61542 2.78935 2.93317 2.08928 2.08756 2.85580 2.07543 2.09142 2.09150 2.08852 2.08993 2.08632 2.18628 2.09472 2.00218 2.22101 2.03284 2.02933 2.17515 2.03014 2.07744 1.96674 1.93493 1.87785 1.91931 1.89125 1.87023 2.09935 1.99255 2.19127 2.08521 2.18304 2.01494 1.94509 1.93630 1.93313 1.88665 1.88136 1.87886 1.93130 1.94577 1.92567 1.88783 1.88423 1.88718 2.14585 2.17009 1.96725 -0.00676 3.13031 3.13488 -0.01124 -3.14133 -0.00213 0.00022 3.13942 -3.13586 0.00598 0.00478 -3.13657 3.14130 0.00214 0.00066 -3.13850 -1.54598 0.61369 2.65351 1.56321 -2.56030 -0.52048 3.12357 -0.01295 0.01519 -3.12133 0.01623 -3.12563 3.12733 -0.01453 -3.11312 1.06823 -1.02897 1.00177 -1.10006 3.08592 -1.03721 -3.13904 1.04694 3.13174 1.02847 -1.05701 -0.01466 -2.11793 2.07977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000030 0.003772 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.321694e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 8 11 7 11 14 8 11 21 6 7 8 10 12 13 9 15 16 17 18 19 20 1.267 1.2607 1.4055 1.4059 1.0221 1.4261 1.3993 1.0246 1.5165 1.3841 1.476 1.5522 1.1056 1.1047 1.5113 1.0982 1.1067 1.1068 1.1052 1.1059 1.104 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 11 8 8 11 6 6 7 5 5 5 10 10 12 3 3 5 1 1 4 7 7 7 15 15 16 6 6 6 18 18 19 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 11 21 21 7 8 8 10 12 13 12 13 13 5 9 9 4 5 5 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 125.2631 120.0254 114.7114 127.2523 116.4543 116.2934 124.6407 116.3098 119.0241 112.6832 110.8685 107.5953 109.9671 108.3595 107.1532 120.2877 114.1619 125.5498 119.4581 125.0929 115.449 111.4421 110.9356 110.7588 108.1021 107.7963 107.6546 110.6507 111.4788 110.3339 108.166 107.9615 108.1329 122.9324 124.3494 112.718 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 14 14 7 7 14 14 11 11 21 21 8 8 21 21 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 12 12 12 13 13 13 3 3 3 5 5 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 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 11 11 11 11 8 8 8 8 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 5 9 5 9 2 4 2 4 1 5 1 5 2 3 2 3 10 12 13 10 12 13 3 9 3 9 1 4 1 4 18 19 20 18 19 20 18 19 20 15 16 17 15 16 -0.3922 179.3349 179.64 -0.6329 -179.9825 -0.1175 -0.0132 179.8518 -179.6726 0.3457 0.2785 -179.7031 179.9816 0.1189 0.0304 -179.8323 -88.6342 35.1063 151.9799 89.5101 -146.7494 -29.8758 178.9719 -0.722 0.8743 -178.8196 0.93 -179.0896 179.184 -0.8356 -178.352 61.2275 -58.9376 57.4099 -63.0106 176.8242 -59.4104 -179.8309 60.0039 179.5322 59.0238 -60.4662 -0.7574 -121.2659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:10,9,6,7,5,8,11,3,4,1,2/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3CC3C3CCC3HHHHHHHHHH/rB:;;;;s5;s3s5;s1s4s5;s7;s6;s2s3s4;s6;s6;s3;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579509 0.000000 4.048344 2.296600 0.000000 2.259567 2.320103 2.395197 0.000000 2.414794 4.089371 2.405813 2.457842 0.000000 2.893764 5.592074 3.811550 3.812248 1.503958 0.000000 3.615725 3.590240 1.411192 2.800309 1.364642 2.522650 0.000000 1.211871 3.647658 2.841948 1.446332 1.464710 2.507698 2.470838 0.000000 4.940194 4.739520 2.445552 4.284782 2.533297 3.040635 1.490506 3.875459 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85925 0.97019 0.83345 1.27891 1.10655 1.03266 0.41054 0.22144 0.36331 1.13243 0.85927 0.97074 0.82750 1.05590 1.30035 1.06250 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5.8280 1.8098 -3.9967 -1.3020 -1.3430 -41.9025 27.4405 1.1080 30.2282 -2.6884 -7.3233 6.4043 -3.3419 3.9823 1.7605 -1581.8201 -784.4290 -147.7696 28.2052 -3.1110 -3.1488 -21.0051 12.6890 -8.2171 -329.3404 -257.9222 -151.5146 -4.9066 2.4306 8.8451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,9,6,7,5,8,11,3,4,1,2/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3CC3C3CCC3HHHHHHHHHH/rB:;;;;s5;s3s5;s1s4s5;s7;s6;s2s3s4;s6;s6;s3;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680070 0.000000 4.074483 2.343722 0.000000 2.327288 2.353362 2.335413 0.000000 2.435954 4.176076 2.419406 2.453817 0.000000 2.894609 5.690881 3.845727 3.824855 1.516488 0.000000 3.649579 3.645685 1.405508 2.761458 1.384120 2.569395 0.000000 1.266991 3.685014 2.810195 1.426116 1.475955 2.542104 2.465069 0.000000 5.000998 4.785451 2.449141 4.262850 2.575294 3.124901 1.511280 3.901859 0.000000 3.556583 6.435248 4.636907 4.610180 2.554294 1.552169 3.419153 3.381970 3.766708 0.000000 3.647392 1.260708 1.405883 1.399331 2.915634 4.430185 2.496709 2.531387 3.798162 5.214992 0.000000 3.875845 6.208151 4.148622 4.577874 2.171752 1.105572 2.777317 3.417655 2.837563 2.191689 4.969069 0.000000 2.485720 6.088468 4.519375 3.987010 2.129068 1.104698 3.387861 2.591580 4.114223 2.170198 4.850998 1.778497 0.000000 5.095644 2.521877 1.022073 3.249444 3.341417 4.674591 2.111332 3.832073 2.583226 5.404873 2.054882 4.826543 5.425403 0.000000 5.102314 5.730097 3.391380 4.856474 2.719516 2.683270 2.168767 4.184337 1.098232 3.221637 4.646563 2.130654 3.696198 3.659275 0.000000 5.658119 4.935882 2.740246 4.731924 3.301066 3.896417 2.168891 4.529478 1.106725 4.748961 4.094303 3.434048 4.768790 2.609896 1.785009 0.000000 5.631137 4.940692 2.748064 4.719643 3.288289 3.867405 2.166699 4.509770 1.106769 4.142111 4.094103 3.695174 4.924536 2.632380 1.781583 1.786825 0.000000 4.288421 7.509487 5.672544 5.617119 3.507788 2.200150 4.390669 4.310990 4.553095 1.105196 6.276585 2.524199 2.511745 6.419921 3.807624 5.468084 4.953638 0.000000 4.310170 6.386900 4.454069 4.886936 2.844653 2.211203 3.271121 3.871154 3.304545 1.105937 5.222423 2.572707 3.103187 5.066088 2.782355 4.360418 3.421563 1.790725 0.000000 3.107428 6.279791 4.809646 4.340413 2.808594 2.195232 3.807937 3.160879 4.455564 1.104024 5.117430 3.106625 2.510236 5.650298 4.108962 5.471505 4.743144 1.786861 1.789401 0.000000 2.512553 2.567463 3.263389 1.024636 3.375968 4.629441 3.786051 2.094186 5.286823 5.348779 2.068396 5.449532 4.620111 4.092308 5.869767 5.731768 5.717540 6.316030 5.709071 4.924655 0.000000 1.6181268 0.9058584 0.6172476 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= 127 127 127 128 128 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3582 LenP2D= 12793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.38D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -531.732353955004 -531.806542902767 -0.074188947762 -531.903503359940 -0.096960457173 -531.342559505993 0.560943853947 -532.034921435426 -0.692361929434 -532.067836638436 -0.032915203009 -532.070382475065 -0.002545836629 -532.070568670583 -0.000186195518 -532.070585292690 -0.000016622107 -532.070588429388 -0.000003136697 -532.070555786063 0.000032643324 -532.070555667564 0.000000118499 -532.070555998711 -0.000000331147 -532.070556102455 -0.000000103744 -532.070556125682 -0.000000023227 -532.070556126393 -0.000000000711 -532.070556126533 -0.000000000140 -532.070556126545 -0.000000000012 -532.070556126540 0.000000000005 -532.070556127 19 5.300286853969e+02 -2.481431463751e+03 7.998337104912e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.39255936e-01 1.82013766e+00 1.51683571e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.043922731 -0.066667711 -0.008180433 0.067693530 -0.001402503 0.009164589 -0.012858981 -0.015178038 -0.001396061 -0.004393323 0.021774556 0.000475702 -0.011506847 -0.012175189 -0.004948927 -0.005701961 -0.002937654 -0.013444666 0.021890814 0.005717854 0.000522848 0.052151457 0.049143631 0.008731758 -0.012794248 0.009737247 -0.001423150 -0.005754410 -0.003253605 0.005353400 -0.050726086 0.006176721 -0.006689577 -0.000652593 -0.000369560 0.001486718 0.003472472 0.004285072 0.004011663 0.001372606 -0.004038353 -0.000058773 0.002390673 -0.001071295 0.001318153 0.004725926 0.000668042 -0.001379105 0.001006253 0.001155128 0.002915267 -0.006439521 0.000137995 -0.000798852 0.001579481 0.006732583 0.002766591 0.001766309 -0.003488476 0.002007906 -0.003298821 0.005053555 -0.000435052 0.067693530 0.018475557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -532.081792265648 -532.081835165858 -0.000042900210 -532.081858261452 -0.000023095593 -532.081856186405 0.000002075047 -532.081858728261 -0.000002541856 -532.081858698820 0.000000029441 -532.081858766423 -0.000000067603 -532.081858771743 -0.000000005320 -532.081858771953 -0.000000000209 -532.081858772027 -0.000000000074 -532.081858772022 0.000000000005 -532.081858772 11 5.296039987736e+02 -2.470162462583e+03 7.944096728738e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.752929 -18.746044 -14.068278 -14.054841 -10.052091 -10.018169 -9.990017 -9.930656 -9.930500 -9.908552 -9.890305 -0.990326 -0.955720 -0.901021 -0.852935 -0.758879 -0.704853 -0.668099 -0.615529 -0.597566 -0.575158 -0.519955 -0.510327 -0.461365 -0.438465 -0.414159 -0.403066 -0.395987 -0.392042 -0.382373 -0.370394 -0.359996 -0.353798 -0.339130 -0.315673 -0.305531 -0.302276 -0.246234 -0.242497 -0.215974 -0.212238 -0.077540 -0.037578 0.035228 0.051926 0.064512 0.078310 0.097760 0.102010 0.106002 0.123613 0.126877 0.140105 0.152384 0.160085 0.163774 0.169864 0.183231 0.186186 0.196680 0.227233 0.236066 0.243432 0.246986 0.248826 0.265870 0.271362 0.289608 0.297237 0.314539 0.322317 0.330395 0.351751 0.356824 0.374089 0.383858 0.403019 0.424217 0.451258 0.473660 0.483776 0.487721 0.502026 0.505366 0.532011 0.552974 0.564512 0.618901 0.633555 0.671514 0.706530 0.758843 0.766916 0.788476 0.794951 0.810509 0.824092 0.833313 0.863778 0.886558 0.928399 0.956800 0.978594 1.021604 1.026120 1.031138 1.085689 1.091139 1.103848 1.116992 1.136366 1.164801 1.204989 1.236209 1.334171 1.360061 1.403979 1.636320 1.710301 22.308334 22.388782 22.531236 22.579581 22.597761 22.647773 22.714673 31.434906 31.467424 41.527974 41.559254 29.117806 29.117426 22.043967 22.043574 15.958845 15.956993 15.956956 15.954168 15.955292 15.957608 15.957663 2.258490 2.546900 2.212351 2.188559 1.660812 1.469036 1.483425 1.829931 1.714652 1.406038 1.464794 1.542419 1.553529 1.147004 1.445950 1.113300 1.326411 1.561391 1.394458 1.804123 1.595147 2.022720 1.375725 1.251576 1.470642 1.212454 2.169904 2.376370 2.370180 1.813412 1.882211 2.215442 1.290242 2.121714 1.214400 1.416551 0.968194 1.189981 1.424562 1.292563 2.201157 1.184542 1.209069 1.639120 1.209641 1.313636 1.386404 1.178255 1.686413 1.252622 1.287922 1.470254 1.604788 1.822479 1.582460 1.410318 1.292923 1.677251 1.590742 1.503341 2.331903 1.866515 2.343699 1.474622 2.489532 2.440274 2.195004 2.747193 2.946552 1.953733 1.839772 1.876604 3.101287 1.963391 2.740451 2.621679 2.262683 2.255212 2.373455 2.717792 2.547474 2.593127 2.651110 2.717296 2.847044 2.976176 2.800476 2.648563 2.800242 2.901804 2.913351 2.910418 2.961148 2.956964 2.601429 2.691085 2.532207 2.648761 2.654967 2.864316 2.790573 2.700051 2.571215 3.465147 2.887239 3.804027 5.132549 5.195639 57.406348 57.400660 57.401523 57.407137 57.389433 57.383934 57.395964 80.074518 80.075656 105.846177 105.842964 5.296039987736D+02 PT1181.200S Tue Nov 7 15:47:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C H H H H H H H H H H -0.208731 -0.219029 -0.433820 -0.416805 0.141556 -0.515178 0.300076 0.127922 -0.797602 -0.698522 0.132545 0.197220 0.254756 0.337950 0.256874 0.238881 0.260945 0.226201 0.217415 0.240943 0.356405 0.00000 -10.01817 -9.99002 -9.93066 -9.93050 -9.90855 -9.89030 -0.99033 -0.95572 -0.90102 -0.85294 -0.75888 -0.70485 -0.66810 -0.61553 -0.59757 -0.57516 -0.51996 -0.51033 -0.46137 -0.43846 -0.41416 -0.40307 -0.39599 -0.39204 -0.38237 -0.37039 -0.36000 -0.35380 -0.33913 -0.31567 -0.30553 -0.30228 -0.24623 -0.24250 -0.21597 -0.21224 -0.07754 -0.03758 0.03523 0.05193 0.06451 0.07831 0.09776 0.10201 0.10600 0.12361 0.12688 0.14011 0.15238 0.16009 0.16377 0.16986 0.18323 0.18619 0.19668 0.22723 0.23607 0.24343 0.24699 0.24883 0.26587 0.27136 0.28961 0.29724 0.31454 0.32232 0.33039 0.35175 0.35682 0.37409 0.38386 0.40302 0.42422 0.45126 0.47366 0.48378 0.48772 0.50203 0.50537 0.53201 0.55297 0.56451 0.61890 0.63355 0.67151 0.70653 0.75884 0.76692 0.78848 0.79495 0.81051 0.82409 0.83331 0.86378 0.88656 0.92840 0.95680 0.97859 1.02160 1.02612 1.03114 1.08569 1.09114 1.10385 1.11699 1.13637 1.16480 1.20499 1.23621 1.33417 1.36006 1.40398 1.63632 1.71030 22.30833 22.38878 22.53124 22.57958 22.59776 22.64777 22.71467 31.43491 31.46742 41.52797 41.55925 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 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 -18.75293 -18.74604 -14.06828 -14.05484 -10.05209 -10.01817 -9.99002 -9.93066 -9.93050 -9.90855 -9.89030 -0.99033 -0.95572 -0.90102 -0.85294 -0.75888 -0.70485 -0.66810 -0.61553 -0.59757 -0.57516 -0.51996 -0.51033 -0.46137 -0.43846 -0.41416 -0.40307 -0.39599 -0.39204 -0.38237 -0.37039 -0.36000 -0.35380 -0.33913 -0.31567 -0.30553 -0.30228 -0.24623 -0.24250 -0.21597 -0.21224 -0.07754 -0.03758 0.03523 0.05193 0.06451 0.07831 0.09776 0.10201 0.10600 0.12361 0.12688 0.14011 0.15238 0.16009 0.16377 0.16986 0.18323 0.18619 0.19668 0.22723 0.23607 0.24343 0.24699 0.24883 0.26587 0.27136 0.28961 0.29724 0.31454 0.32232 0.33039 0.35175 0.35682 0.37409 0.38386 0.40302 0.42422 0.45126 0.47366 0.48378 0.48772 0.50203 0.50537 0.53201 0.55297 0.56451 0.61890 0.63355 0.67151 0.70653 0.75884 0.76692 0.78848 0.79495 0.81051 0.82409 0.83331 0.86378 0.88656 0.92840 0.95680 0.97859 1.02160 1.02612 1.03114 1.08569 1.09114 1.10385 1.11699 1.13637 1.16480 1.20499 1.23621 1.33417 1.36006 1.40398 1.63632 1.71030 22.30833 22.38878 22.53124 22.57958 22.59776 22.64777 22.71467 31.43491 31.46742 41.52797 41.55925 0.00003 0.58056 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02722 -0.10329 0.02999 0.04662 0.02025 -0.00819 -0.01555 0.02498 0.02944 0.00398 -0.00986 0.00053 -0.01261 0.00065 0.02230 0.00080 -0.00396 0.03922 0.00049 0.00127 0.01192 -0.04485 0.00087 0.00477 -0.00190 -0.00587 -0.00015 0.00001 0.00077 0.00067 -0.00031 0.00042 0.00051 -0.00265 -0.00467 0.01049 -0.00176 -0.01244 -0.00594 -0.01630 0.02071 -0.00252 -0.02144 -0.01060 -0.00901 -0.01757 -0.01045 0.01557 -0.01266 0.00970 -0.01421 0.00145 0.01652 -0.00029 0.01840 0.01101 -0.00224 0.02069 -0.00762 0.00246 0.00540 0.00966 0.00843 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85917 0.97370 0.85904 1.25207 1.08881 1.03316 0.41695 0.25277 0.38202 1.13253 0.85919 0.97450 0.85142 1.01583 1.29699 1.06681 0.22140 0.44265 0.39133 1.15913 0.83114 0.82607 0.73707 0.98251 0.98735 1.16172 0.07390 0.18135 0.45897 1.15920 0.83106 0.83304 0.72283 0.98340 0.98861 1.14605 0.08588 0.17763 0.46119 1.17431 0.81401 0.74529 0.43515 0.90922 0.87600 0.82695 -0.07704 -0.09619 0.24069 1.17424 0.81424 0.71953 0.69271 0.84168 0.95008 0.88683 0.10267 0.20013 0.12221 1.17445 0.81401 0.76359 0.35207 0.81091 0.95026 0.77580 -0.07076 -0.03675 0.19734 1.17454 0.81399 0.79059 0.23389 0.82568 0.91268 0.74988 0.08440 0.11368 0.17761 1.17416 0.81431 0.72254 0.72158 0.94463 0.86894 0.93214 0.24432 0.15561 0.20999 1.17427 0.81437 0.72657 0.68500 0.90535 0.92511 0.86704 0.20249 0.23625 0.14535 1.17444 0.81442 0.79211 0.13131 0.87262 0.84642 0.79046 0.05590 0.23640 0.15497 0.51502 0.28775 0.50808 0.23778 0.48867 0.16729 0.50938 0.22952 0.50546 0.24659 0.50530 0.24411 0.51115 0.26613 0.51166 0.28188 0.50932 0.24529 0.48217 0.15685 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C H H H H H H H H H H -0.250215 -0.252647 -0.399215 -0.388897 0.151593 -0.504319 0.269090 0.123052 -0.788215 -0.681802 0.130963 0.197238 0.254146 0.344047 0.261098 0.247949 0.250591 0.222716 0.206452 0.245387 0.360987 0.00000 -8.32486900e-01 1.94756918e+00 -4.98373738e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1160 4.9502 -0.1267 5.3850 -76.2214 -62.0554 -65.8026 -3.8582 -1.2286 -1.2913 -8.1950 5.9711 2.2239 -3.8582 -1.2286 -1.2913 -47.9516 28.3405 -1.3531 30.8608 -1.6989 -8.4660 6.9901 -3.5859 2.5795 1.4769 -1640.5968 -798.9697 -147.3319 14.7448 -6.7811 -18.1907 -8.3238 10.7262 1.4731 -340.7918 -267.3245 -151.0589 -1.4126 3.3582 5.1504 0 -532.0818588 6.417E-9 6.551E-5 -6.0927598,4.4393614,1.6533984,-2.8684891,-0.9134144,-0.9600308 C01 [X(C7H10N2O2)] -0.8324869 1.9475692 -0.0498374 @ -0.000062861 -0.000021020 0.000000191 -0.000134745 -0.000046205 0.000002640 0.000112734 -0.000075057 0.000038505 -0.000189587 -0.000116170 -0.000013766 0.000050119 0.000092548 0.000000476 -0.000018498 0.000003164 0.000010809 -0.000191997 -0.000013002 -0.000006694 0.000168731 -0.000050346 0.000008820 0.000041274 -0.000055331 -0.000005235 -0.000004981 0.000018224 -0.000034069 0.000229580 0.000179703 0.000026945 0.000004501 0.000014119 -0.000019393 0.000008738 0.000005302 0.000000768 -0.000012212 -0.000003858 -0.000002866 -0.000018958 0.000011793 -0.000015653 0.000004682 0.000009296 -0.000006272 -0.000000460 0.000007990 -0.000005160 -0.000007432 0.000005662 -0.000005056 -0.000005223 0.000004884 0.000003026 -0.000006747 0.000000033 -0.000000493 0.000033339 0.000028271 0.000022478 144.08709999999996 AuxInfo=1/0/N:10,9,6,7,5,8,11,3,4,1,2/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3CC3C3CCC3HHHHHHHHHH/rB:;;;;s5;s3s5;s1s4s5;s7;s6;s2s3s4;s6;s6;s3;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000202538 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:10,9,6,7,5,8,11,3,4,1,2/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3CC3C3CCC3HHHHHHHHHH/rB:;;;;s5;s3s5;s1s4s5;s7;s6;s2s3s4;s6;s6;s3;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19188.inp" -scrdir="/scratch/" chk=000202538-Freq.chk nprocshared=4 mem=3GB #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 000202538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000065 0.044602 0.014888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 614.0668926263 130 304 130 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,9,6,7,5,8,11,3,4,1,2/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3CC3C3CCC3HHHHHHHHHH/rB:;;;;s5;s3s5;s1s4s5;s7;s6;s2s3s4;s6;s6;s3;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680071 0.000000 4.074484 2.343722 0.000000 2.327289 2.353363 2.335414 0.000000 2.435955 4.176077 2.419407 2.453818 0.000000 2.894608 5.690881 3.845727 3.824854 1.516487 0.000000 3.649579 3.645686 1.405509 2.761458 1.384119 2.569394 0.000000 1.266992 3.685014 2.810196 1.426116 1.475955 2.542103 2.465069 0.000000 5.000998 4.785452 2.449141 4.262850 2.575293 3.124901 1.511281 3.901859 0.000000 3.556583 6.435249 4.636907 4.610180 2.554294 1.552169 3.419153 3.381970 3.766708 0.000000 3.647392 1.260709 1.405883 1.399331 2.915634 4.430185 2.496708 2.531387 3.798161 5.214992 0.000000 3.875845 6.208151 4.148622 4.577874 2.171751 1.105573 2.777316 3.417655 2.837563 2.191689 4.969068 0.000000 2.485720 6.088469 4.519375 3.987010 2.129068 1.104698 3.387861 2.591581 4.114223 2.170198 4.850998 1.778497 0.000000 5.095644 2.521878 1.022073 3.249444 3.341417 4.674590 2.111332 3.832074 2.583226 5.404873 2.054882 4.826542 5.425403 0.000000 5.102313 5.730096 3.391379 4.856474 2.719515 2.683270 2.168766 4.184337 1.098231 3.221637 4.646562 2.130654 3.696198 3.659275 0.000000 5.658120 4.935882 2.740246 4.731924 3.301065 3.896417 2.168891 4.529478 1.106725 4.748961 4.094302 3.434048 4.768790 2.609895 1.785009 0.000000 5.631137 4.940692 2.748064 4.719643 3.288289 3.867405 2.166700 4.509771 1.106769 4.142111 4.094102 3.695175 4.924537 2.632379 1.781584 1.786825 0.000000 4.288421 7.509488 5.672544 5.617119 3.507788 2.200151 4.390668 4.310990 4.553095 1.105196 6.276585 2.524199 2.511745 6.419921 3.807624 5.468085 4.953638 0.000000 4.310171 6.386901 4.454069 4.886936 2.844653 2.211203 3.271121 3.871154 3.304545 1.105937 5.222423 2.572707 3.103188 5.066088 2.782355 4.360418 3.421563 1.790726 0.000000 3.107427 6.279791 4.809646 4.340412 2.808594 2.195231 3.807936 3.160879 4.455564 1.104024 5.117429 3.106625 2.510236 5.650298 4.108962 5.471505 4.743144 1.786861 1.789401 0.000000 2.512553 2.567464 3.263389 1.024635 3.375968 4.629440 3.786051 2.094185 5.286823 5.348779 2.068397 5.449531 4.620111 4.092308 5.869767 5.731767 5.717539 6.316029 5.709070 4.924654 0.000000 C7H10N2O2 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 0 144.08709999999996 AuxInfo=1/0/N:10,9,6,7,5,8,11,3,4,1,2/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3CC3C3CCC3HHHHHHHHHH/rB:;;;;s5;s3s5;s1s4s5;s7;s6;s2s3s4;s6;s6;s3;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6181265 0.9058583 0.6172475 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= 3741 NPrTT= 19176 LenC2= 3582 LenP2D= 12793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.38D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -531.736775253867 -531.790258875625 -0.053483621758 -531.901804540274 -0.111545664649 -531.208925980874 0.692878559400 -532.040027551398 -0.831101570524 -532.076881691852 -0.036854140455 -532.081439906086 -0.004558214234 -532.081800670278 -0.000360764192 -532.081835546585 -0.000034876306 -532.081839965994 -0.000004419410 -532.081854769678 -0.000014803684 -532.081854532145 0.000000237533 -532.081854951296 -0.000000419152 -532.081855020616 -0.000000069320 -532.081855048053 -0.000000027437 -532.081855049124 -0.000000001071 -532.081855049206 -0.000000000082 -532.081855049229 -0.000000000023 -532.081855049220 0.000000000009 -532.081855049 19 5.296040310451e+02 -2.470162403957e+03 7.944096252358e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.24D+02 9.06D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 9.18D+01 2.04D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 4.01D-01 1.00D-01. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 4.26D-04 3.07D-03. 40 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 5.74D-08 2.10D-05. 8 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 4.28D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 6.23D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 302 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.229 7.925 109.351 4.632 0.904 56.493 225.879 46.212 233.326 18.172 7.341 87.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT614S Tue Nov 7 15:50:16 2017 -18.75293 -18.74604 -14.06828 -14.05484 -10.05209 -10.01817 -9.99002 -9.93066 -9.93050 -9.90855 -9.89030 -0.99033 -0.95572 -0.90102 -0.85294 -0.75888 -0.70485 -0.66810 -0.61553 -0.59757 -0.57516 -0.51996 -0.51033 -0.46137 -0.43846 -0.41416 -0.40307 -0.39599 -0.39204 -0.38237 -0.37039 -0.36000 -0.35380 -0.33913 -0.31567 -0.30553 -0.30228 -0.24623 -0.24250 -0.21597 -0.21224 -0.07754 -0.03758 0.03523 0.05193 0.06451 0.07831 0.09776 0.10201 0.10601 0.12361 0.12688 0.14011 0.15238 0.16008 0.16377 0.16986 0.18323 0.18619 0.19668 0.22722 0.23607 0.24343 0.24698 0.24883 0.26587 0.27136 0.28961 0.29724 0.31454 0.32232 0.33039 0.35175 0.35682 0.37407 0.38386 0.40302 0.42421 0.45126 0.47366 0.48378 0.48772 0.50203 0.50537 0.53201 0.55298 0.56451 0.61891 0.63355 0.67152 0.70653 0.75884 0.76692 0.78847 0.79496 0.81051 0.82409 0.83332 0.86377 0.88656 0.92840 0.95680 0.97860 1.02160 1.02612 1.03114 1.08569 1.09114 1.10385 1.11699 1.13636 1.16480 1.20499 1.23620 1.33417 1.36006 1.40398 1.63632 1.71030 22.30833 22.38878 22.53124 22.57958 22.59776 22.64778 22.71467 31.43491 31.46742 41.52797 41.55925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C H H H H H H H H H H -0.250219 -0.252648 -0.399191 -0.388867 0.151641 -0.504288 0.269023 0.123046 -0.788193 -0.681816 0.130946 0.197228 0.254132 0.344047 0.261089 0.247947 0.250588 0.222717 0.206451 0.245386 0.360981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.250219 -0.252648 -0.055144 -0.027886 0.151641 -0.052928 0.269023 0.123046 -0.028569 -0.007261 0.130946 0.00000 -8.74575616e-01 1.92887032e+00 -5.56834157e-02 1.22228674e+02 7.92503645e+00 1.09351062e+02 4.63231826e+00 9.04465886e-01 5.64932852e+01 -9.1273 -5.1862 -0.0007 -0.0005 0.0005 12.6411 50.6366 75.6719 79.7246 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 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