Gaussian 09 GINC-KIMIK2028 CBGUSER 000234372 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:7,10,11,4,8,9,3,5,6,2,1/E:(2,3)(5,6)(8,9)/CRV:2.2,3.2,5.2,6.2/rA:26NCCCCCCC2C2C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4;s5;s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9564.inp" -scrdir="/scratch/" chk=000234372.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234372 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R23 R24 R25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 2 5 6 3 12 13 4 14 15 7 16 17 8 18 19 9 20 21 22 23 24 10 11 25 26 1.501 1.5049 1.5051 1.5381 1.1101 1.1143 1.5337 1.1097 1.1073 1.5269 1.1075 1.1082 1.4469 1.1235 1.1177 1.4468 1.1239 1.1182 1.0958 1.0958 1.0965 1.2048 1.2048 1.032 1.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 1 3 3 12 2 2 2 4 4 14 3 3 3 7 7 16 1 1 1 8 8 18 1 1 1 9 9 20 4 4 4 22 22 23 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 6 3 12 13 12 13 13 4 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 111.5987 110.4048 110.282 109.2084 113.152 108.2693 110.6616 108.9314 106.4862 111.1084 109.2557 110.4858 110.3396 110.2075 105.2847 111.5169 110.1018 109.8801 109.6888 109.5913 105.9066 110.7617 107.4329 113.2175 108.6783 109.9381 106.604 110.9239 107.1779 113.2739 108.8997 109.9105 106.4374 111.2039 111.7126 111.5468 107.4594 107.3789 107.3062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 5 6 8 9 5 6 8 9 8 9 10 11 8 9 10 11 10 11 25 26 10 11 25 26 4 18 17 25 4 18 17 25 -1 -1 -1 -1 -2 -2 -2 -2 180.9097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.795 180.1844 180.0778 180.0761 180.1869 179.7648 179.691 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 5 5 5 6 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 3 12 13 3 12 13 8 18 19 8 18 19 9 20 21 9 20 21 4 14 15 4 14 15 4 14 15 7 16 17 7 16 17 7 16 17 22 23 24 22 23 24 22 23 24 -162.0592 74.2056 -43.5815 74.9127 -48.8225 -166.6096 64.5043 -176.9391 -59.5129 -172.3976 -53.841 63.5852 -170.6217 -51.8601 65.2293 65.5864 -175.6521 -58.5627 176.5166 54.5439 -60.8347 -58.289 179.7383 64.3597 58.4533 -63.5195 -178.898 179.6613 57.6605 -58.6147 -58.9989 179.0004 62.7252 56.852 -65.1487 178.5761 179.4418 -60.5002 59.5982 -58.3194 61.7386 -178.163 57.5507 177.6087 -62.293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4375 LenP2D= 14977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.22D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00300 0.00314 0.00384 0.00411 0.00591 0.01004 0.01790 0.02370 0.03302 0.03370 0.03517 0.03529 0.04195 0.04611 0.04758 0.04825 0.05444 0.05495 0.05537 0.06519 0.06644 0.07383 0.07600 0.07650 0.08122 0.08262 0.08342 0.08501 0.09383 0.12115 0.12191 0.12815 0.14174 0.15605 0.16000 0.16008 0.16029 0.16110 0.16228 0.16834 0.19129 0.20520 0.21869 0.22277 0.22917 0.25732 0.28642 0.29220 0.29495 0.30818 0.31120 0.31314 0.31774 0.31892 0.32044 0.32328 0.32579 0.32775 0.32817 0.32871 0.33484 0.33993 0.34115 0.34172 0.36190 0.37905 0.38710 0.41789 0.42463 0.99231 1.02463 RFO step: Lambda=-9.74361373D-07. 1 2 3 0.00187835 0.00000385 0.00000000 0.00000254 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 A41 A42 A43 A44 A45 A46 A47 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 2.81373 2.81826 2.81439 2.91484 2.12149 2.08902 2.92270 2.09178 2.09599 2.91753 2.09672 2.09556 2.78609 2.09101 2.12015 2.78761 2.08769 2.12234 2.08886 2.09085 2.09019 2.32950 2.32923 2.03046 2.03062 1.96721 1.95048 1.93346 1.98077 1.94437 1.86362 1.91362 1.89102 1.86544 1.95536 1.89055 1.93824 1.92060 1.89311 1.86387 1.96572 1.91035 1.90620 1.91080 1.91161 1.85591 1.97545 1.87464 1.95296 1.90120 1.89244 1.86326 1.98482 1.88174 1.94913 1.89309 1.88950 1.86086 1.94516 1.93782 1.93692 1.88114 1.88182 1.87824 3.16916 3.16924 3.13857 3.13518 3.16638 3.16661 3.12760 3.12280 -2.84808 1.26504 -0.76576 1.24422 -0.92584 -2.95665 1.08523 -3.09874 -1.05931 -2.99788 -0.89867 1.14076 -3.03351 -0.93377 1.10493 1.04030 3.14004 -1.10445 3.04344 0.92173 -1.11981 -1.05313 3.10834 1.06680 0.97685 -1.14486 3.09679 3.13449 1.00460 -1.02072 -1.04434 3.10896 1.08365 0.98881 -1.14108 3.11679 3.14062 -1.04520 1.04301 -1.01292 1.08444 -3.11054 1.01571 3.11307 -1.08191 0.00001 0.00021 0.00019 -0.00009 0.00005 -0.00004 -0.00007 0.00002 0.00004 -0.00004 0.00001 0.00002 -0.00002 -0.00008 0.00001 0.00003 -0.00007 0.00003 0.00003 0.00005 0.00005 0.00014 0.00016 0.00013 0.00014 -0.00001 -0.00006 0.00005 -0.00008 0.00001 0.00001 0.00002 0.00004 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00006 -0.00001 -0.00002 0.00003 0.00006 0.00000 -0.00008 -0.00004 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00013 -0.00004 0.00019 -0.00003 -0.00001 0.00017 0.00000 0.00023 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00005 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00028 0.00053 0.00043 -0.00019 0.00022 -0.00012 0.00007 -0.00005 -0.00002 0.00013 0.00000 0.00001 0.00002 -0.00030 0.00011 0.00020 -0.00022 0.00012 0.00001 0.00005 0.00003 0.00002 0.00004 0.00013 0.00015 0.00017 -0.00048 -0.00051 -0.00026 -0.00014 0.00011 0.00011 0.00014 0.00007 0.00009 0.00003 -0.00006 -0.00003 -0.00012 0.00010 -0.00005 -0.00008 0.00009 -0.00001 -0.00005 0.00011 0.00015 -0.00002 -0.00031 0.00014 -0.00052 0.00061 0.00040 0.00001 -0.00046 -0.00029 -0.00030 0.00067 -0.00008 -0.00017 -0.00016 0.00018 0.00022 0.00003 0.00059 0.00021 0.00306 -0.00007 0.00039 0.00100 -0.00009 0.00517 0.00182 0.00198 0.00190 0.00275 0.00291 0.00283 0.00008 0.00034 0.00090 -0.00083 -0.00057 -0.00001 0.00073 0.00063 0.00119 0.00127 0.00116 0.00173 0.00235 0.00232 0.00221 0.00206 0.00202 0.00192 0.00228 0.00225 0.00214 0.00152 0.00162 0.00148 0.00159 0.00169 0.00155 0.00162 0.00172 0.00159 0.00009 0.00015 -0.00003 -0.00004 0.00001 -0.00016 0.00005 0.00011 -0.00007 -0.00008 0.00017 0.00026 -0.00010 -0.00014 0.00003 -0.00029 0.00008 0.00010 -0.00024 0.00004 0.00005 -0.00009 0.00010 -0.00013 -0.00017 0.00004 -0.00012 0.00007 0.00007 0.00009 0.00012 0.00012 0.00015 0.00015 -0.00051 -0.00002 0.00012 -0.00024 0.00002 -0.00026 0.00008 0.00010 0.00032 -0.00019 -0.00013 0.00006 0.00006 0.00024 -0.00004 -0.00004 0.00006 -0.00006 0.00004 0.00006 -0.00006 -0.00006 0.00013 -0.00019 -0.00001 0.00034 -0.00024 -0.00039 -0.00002 0.00003 0.00035 0.00040 -0.00037 -0.00008 0.00013 0.00017 -0.00010 -0.00014 0.00000 0.00012 -0.00006 0.00016 -0.00093 -0.00046 -0.00013 -0.00063 0.00074 -0.00077 -0.00071 -0.00096 -0.00051 -0.00045 -0.00069 0.00066 0.00071 0.00039 0.00033 0.00037 0.00006 0.00080 0.00099 0.00054 0.00140 0.00159 0.00114 -0.00208 -0.00195 -0.00186 -0.00217 -0.00203 -0.00195 -0.00168 -0.00155 -0.00146 -0.00109 -0.00116 -0.00108 -0.00134 -0.00141 -0.00133 -0.00121 -0.00128 -0.00120 -0.00055 -0.00064 -0.00044 -0.00047 -0.00056 -0.00036 -0.00049 -0.00058 -0.00038 0.00020 0.00071 0.00069 -0.00028 0.00008 -0.00009 -0.00022 0.00003 0.00008 -0.00011 0.00004 0.00006 -0.00007 -0.00020 -0.00001 0.00003 -0.00019 0.00000 0.00008 0.00012 0.00012 0.00014 0.00016 0.00029 0.00030 -0.00034 -0.00051 -0.00039 -0.00050 -0.00012 -0.00015 0.00019 0.00024 0.00039 -0.00011 -0.00010 0.00000 0.00003 0.00012 0.00007 -0.00009 -0.00002 0.00003 0.00004 0.00001 0.00004 0.00010 0.00011 -0.00050 0.00013 -0.00018 0.00037 0.00001 0.00000 -0.00044 0.00006 0.00010 0.00030 -0.00016 -0.00004 0.00001 0.00008 0.00008 0.00003 0.00071 0.00014 0.00321 -0.00100 -0.00007 0.00087 -0.00072 0.00591 0.00104 0.00127 0.00095 0.00223 0.00246 0.00214 0.00074 0.00105 0.00129 -0.00050 -0.00020 0.00005 0.00154 0.00162 0.00173 0.00267 0.00276 0.00287 0.00027 0.00037 0.00035 -0.00011 -0.00001 -0.00003 0.00060 0.00070 0.00068 0.00043 0.00046 0.00040 0.00025 0.00028 0.00022 0.00041 0.00044 0.00038 -0.00046 -0.00049 -0.00047 -0.00052 -0.00055 -0.00052 -0.00044 -0.00047 -0.00045 2.81392 2.81897 2.81508 2.91455 2.12157 2.08893 2.92248 2.09181 2.09607 2.91742 2.09676 2.09562 2.78601 2.09081 2.12014 2.78764 2.08750 2.12234 2.08894 2.09097 2.09031 2.32964 2.32939 2.03075 2.03092 1.96687 1.94997 1.93307 1.98027 1.94426 1.86347 1.91381 1.89126 1.86583 1.95526 1.89045 1.93824 1.92063 1.89323 1.86394 1.96563 1.91034 1.90623 1.91083 1.91162 1.85595 1.97555 1.87476 1.95247 1.90133 1.89226 1.86363 1.98484 1.88173 1.94869 1.89315 1.88960 1.86116 1.94501 1.93779 1.93693 1.88122 1.88190 1.87828 3.16987 3.16938 3.14178 3.13418 3.16631 3.16748 3.12689 3.12871 -2.84704 1.26631 -0.76481 1.24645 -0.92338 -2.95451 1.08598 -3.09770 -1.05802 -2.99838 -0.89887 1.14081 -3.03197 -0.93215 1.10666 1.04298 -3.14039 -1.10158 3.04371 0.92209 -1.11947 -1.05324 3.10833 1.06677 0.97745 -1.14416 3.09746 3.13492 1.00505 -1.02032 -1.04408 3.10924 1.08387 0.98922 -1.14064 3.11717 3.14016 -1.04569 1.04254 -1.01344 1.08389 -3.11106 1.01527 3.11260 -1.08235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000058 0.006882 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.610390e-06 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 R23 R24 R25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 2 5 6 3 12 13 4 14 15 7 16 17 8 18 19 9 20 21 22 23 24 10 11 25 26 1.489 1.4914 1.4893 1.5425 1.1226 1.1055 1.5466 1.1069 1.1091 1.5439 1.1095 1.1089 1.4743 1.1065 1.1219 1.4751 1.1048 1.1231 1.1054 1.1064 1.1061 1.2327 1.2326 1.0745 1.0746 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 1 1 1 3 3 12 2 2 2 4 4 14 3 3 3 7 7 16 1 1 1 8 8 18 1 1 1 9 9 20 4 4 4 22 22 23 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 6 3 12 13 12 13 13 4 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 112.7128 111.7541 110.779 113.4897 111.4043 106.7776 109.6426 108.3474 106.8816 112.034 108.3208 111.0531 110.0422 108.4674 106.792 112.6276 109.4552 109.2173 109.4807 109.5274 106.3357 113.1849 107.4091 111.8966 108.9307 108.4288 106.7571 113.7221 107.8155 111.677 108.4659 108.2601 106.6193 111.4496 111.029 110.9771 107.7814 107.8204 107.6155 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A40 A41 A42 A43 A44 A45 A46 5 6 8 9 5 6 8 8 9 10 11 8 9 10 10 11 25 26 10 11 25 4 18 17 25 4 18 17 -1 -1 -1 -1 -2 -2 -2 181.5794 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 181.5841 179.8266 179.6326 181.42 181.4333 179.1984 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 5 5 5 6 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 3 12 13 3 12 13 8 18 19 8 18 19 9 20 21 9 20 21 4 14 15 4 14 15 4 14 15 7 16 17 7 16 17 7 16 17 22 23 24 22 23 24 22 23 -163.1832 72.4816 -43.8749 71.2884 -53.0468 -169.4033 62.1793 -177.545 -60.6938 -171.766 -51.4902 65.361 -173.8071 -53.5013 63.3076 59.605 -180.0892 -63.2803 174.3761 52.811 -64.1605 -60.3401 178.0948 61.1233 55.9695 -65.5956 177.4328 179.5929 57.5593 -58.4827 -59.836 178.1303 62.0883 56.6544 -65.3793 178.5787 179.9445 -59.8854 59.7601 -58.0363 62.1338 -178.2207 58.1957 178.3658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 134.1137 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6.460829 1.074475 7.091591 5.344711 3.834187 5.525729 6.695560 6.733356 5.618798 4.263428 4.258418 6.682270 6.442430 8.096298 8.304182 7.423914 0.000000 4.609901 6.025109 6.585754 8.115748 4.678655 3.781739 8.928145 5.779322 2.307056 6.811646 1.074559 6.397569 6.684732 6.470385 6.272385 8.415505 8.585492 3.776867 5.149889 4.253370 4.258458 9.996742 8.728699 8.895475 7.755140 0.000000 1.1640264 0.5821920 0.4105781 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= 137 137 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4363 LenP2D= 14868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.36D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.772349800074 -443.859211543177 -0.086861743103 -443.993699334523 -0.134487791346 -443.991546561157 0.002152773366 -444.004952342347 -0.013405781190 -444.006385098717 -0.001432756370 -444.006397425271 -0.000012326554 -444.006399102493 -0.000001677222 -444.006305210219 0.000093892274 -444.006304887729 0.000000322490 -444.006305328091 -0.000000440361 -444.006305343187 -0.000000015096 -444.006305352825 -0.000000009637 -444.006305352945 -0.000000000120 -444.006305352946 -0.000000000002 -444.006305352951 -0.000000000005 -444.006305353 16 4.419548428693e+02 -2.150991176459e+03 7.047226455247e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.41691675e-01 8.15447054e-02 -5.48319249e-01 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000614893 -0.002557470 -0.016767574 -0.003174515 -0.000970739 0.015162640 -0.000625542 -0.004365569 -0.000520962 0.000949436 -0.000082431 -0.001005371 -0.009222149 0.018768632 0.003140224 0.019424888 -0.002763538 0.003321494 0.005864977 -0.000717475 0.000240873 -0.007184350 0.031850395 -0.017938851 0.029949610 -0.011112291 -0.018310375 0.002641186 -0.018222509 0.008241422 -0.016777717 0.007847764 0.008223175 -0.001153924 0.002544306 -0.005404315 -0.002111348 0.005805189 0.000639769 -0.000674419 -0.002172685 -0.002509140 0.002961370 0.000667037 -0.001911527 -0.000346541 0.000677573 -0.001351016 -0.001021742 -0.000451797 0.000655885 0.008565423 -0.002324489 -0.003493385 0.001461013 0.000837712 -0.001292771 -0.009102816 -0.006334966 -0.002797090 -0.000020693 -0.002130213 -0.001200263 0.006525845 -0.001578609 -0.001426488 -0.001055218 0.006567351 -0.001777932 -0.001322812 -0.001286732 0.006042719 0.004966999 -0.031544044 0.016055202 -0.028902069 0.013049598 0.015983659 0.031850395 0.010126956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -444.015973241990 -444.015988284106 -0.000015042116 -444.015979163154 0.000009120952 -444.015978325798 0.000000837356 -444.015979323070 -0.000000997272 -444.015979352051 -0.000000028980 -444.015979364069 -0.000000012018 -444.015979364458 -0.000000000390 -444.015979364578 -0.000000000119 -444.015979364606 -0.000000000028 -444.015979365 10 4.414796269833e+02 -2.137820109177e+03 6.983770029950e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.001722 -9.951582 -9.946419 -9.918468 -9.917958 -9.913874 -9.906752 -9.902234 -9.892348 -9.889752 -9.881279 -0.851869 -0.718925 -0.712816 -0.687938 -0.651131 -0.640780 -0.598808 -0.544582 -0.517932 -0.486479 -0.475682 -0.443877 -0.440473 -0.425994 -0.411559 -0.388558 -0.376573 -0.371071 -0.361236 -0.359102 -0.331686 -0.306924 -0.291502 -0.288852 -0.279686 -0.249344 -0.241847 -0.239607 -0.232904 -0.173343 -0.014178 0.007353 0.009153 0.015319 0.081882 0.083098 0.095975 0.097917 0.103884 0.110327 0.113952 0.129592 0.143072 0.149221 0.153146 0.158853 0.167760 0.170814 0.177992 0.179613 0.190888 0.193899 0.198238 0.204962 0.213749 0.224245 0.233511 0.240933 0.249795 0.256997 0.271103 0.277503 0.278701 0.297858 0.301096 0.313096 0.320191 0.323637 0.328512 0.339566 0.364823 0.372204 0.392737 0.403328 0.411783 0.423324 0.439158 0.444598 0.471535 0.483660 0.494959 0.505129 0.537682 0.542348 0.564106 0.574984 0.618023 0.664975 0.786433 0.809255 0.816222 0.833031 0.837848 0.865128 0.891635 0.915108 0.943106 0.953719 0.955679 0.965634 0.999316 1.024731 1.034612 1.040388 1.079889 1.088675 1.114353 1.136066 1.167695 1.190550 1.197711 1.246355 1.288306 1.295813 1.331771 1.381411 1.446936 1.555916 22.362977 22.419696 22.512369 22.591177 22.624049 22.634956 22.653550 22.672409 22.755572 22.760389 31.540868 22.049179 15.957798 15.957735 15.958082 15.952331 15.952599 15.955543 15.955551 15.959027 15.957711 15.957722 1.719640 1.385185 1.624825 1.691001 1.530895 1.695616 1.544016 1.515145 1.227121 1.301228 1.252077 1.196267 1.160497 1.081976 0.948008 1.143283 1.109274 1.322318 1.186193 1.158059 1.201499 1.106181 1.261787 1.321015 1.040760 1.185553 1.165602 1.187831 1.181407 1.682276 1.423789 1.304894 1.406581 1.319651 1.081116 1.291014 1.175296 1.296477 1.250291 1.090307 1.152273 1.196147 1.282557 1.191408 0.948526 1.436673 1.227350 1.104578 1.232550 0.959213 1.168539 1.073855 1.373253 1.438578 1.243390 1.609375 1.450306 1.392923 1.400767 1.439841 1.469199 1.174451 1.292683 1.457166 1.740011 1.441042 1.498044 1.624094 1.488268 1.544192 1.636540 1.870849 1.730896 2.038726 1.964963 1.717499 2.048863 1.747337 2.087921 1.859509 2.162745 2.030824 1.765980 1.581252 1.636086 1.543212 1.758952 1.914714 2.356090 2.626174 2.357493 3.182203 3.173377 3.037184 3.162914 3.214308 3.047895 3.152737 3.001587 2.936944 2.939189 2.490103 2.826988 2.899594 2.583656 2.592712 2.693545 2.643546 2.589577 2.543719 2.786634 2.744274 2.857965 3.127189 3.341931 3.057107 3.044805 3.790877 57.372967 57.370059 57.412554 57.394995 57.389768 57.388891 57.389193 57.374486 57.438376 57.438893 80.071579 4.414796269833D+02 PT971.500S 2017-12-15T12:10:13.000+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 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.111764 -0.360617 -0.367335 -0.347366 -0.449771 -0.441375 -0.705534 0.237350 0.225552 -0.516475 -0.508135 0.183847 0.232639 0.224564 0.183497 0.191684 0.199180 0.253716 0.208430 0.231918 0.210595 0.219128 0.212144 0.217276 0.287565 0.289288 0.00000 -9.91387 -9.90675 -9.90223 -9.89235 -9.88975 -9.88128 -0.85187 -0.71892 -0.71282 -0.68794 -0.65113 -0.64078 -0.59881 -0.54458 -0.51793 -0.48648 -0.47568 -0.44388 -0.44047 -0.42599 -0.41156 -0.38856 -0.37657 -0.37107 -0.36124 -0.35910 -0.33169 -0.30692 -0.29150 -0.28885 -0.27969 -0.24934 -0.24185 -0.23961 -0.23290 -0.17334 -0.01418 0.00735 0.00915 0.01532 0.08188 0.08310 0.09597 0.09792 0.10388 0.11033 0.11395 0.12959 0.14307 0.14922 0.15315 0.15885 0.16776 0.17081 0.17799 0.17961 0.19089 0.19390 0.19824 0.20496 0.21375 0.22425 0.23351 0.24093 0.24979 0.25700 0.27110 0.27750 0.27870 0.29786 0.30110 0.31310 0.32019 0.32364 0.32851 0.33957 0.36482 0.37220 0.39274 0.40333 0.41178 0.42332 0.43916 0.44460 0.47153 0.48366 0.49496 0.50513 0.53768 0.54235 0.56411 0.57498 0.61802 0.66497 0.78643 0.80926 0.81622 0.83303 0.83785 0.86513 0.89163 0.91511 0.94311 0.95372 0.95568 0.96563 0.99932 1.02473 1.03461 1.04039 1.07989 1.08868 1.11435 1.13607 1.16769 1.19055 1.19771 1.24636 1.28831 1.29581 1.33177 1.38141 1.44694 1.55592 22.36298 22.41970 22.51237 22.59118 22.62405 22.63496 22.65355 22.67241 22.75557 22.76039 31.54087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00172 -9.95158 -9.94642 -9.91847 -9.91796 -9.91387 -9.90675 -9.90223 -9.89235 -9.88975 -9.88128 -0.85187 -0.71892 -0.71282 -0.68794 -0.65113 -0.64078 -0.59881 -0.54458 -0.51793 -0.48648 -0.47568 -0.44388 -0.44047 -0.42599 -0.41156 -0.38856 -0.37657 -0.37107 -0.36124 -0.35910 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0.84390 -0.07037 -0.10288 -0.08421 0.02325 -0.06204 0.08175 -0.06361 0.04367 0.01614 -0.13343 0.02814 -0.00783 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15947 0.83077 0.83591 0.77598 0.89146 0.86833 1.22689 0.06443 0.04988 0.40092 1.17434 0.81416 0.73026 0.63909 0.79580 0.93071 0.90002 0.01672 0.17086 0.17216 1.17430 0.81423 0.72626 0.60819 0.85614 0.89211 0.90880 0.04835 0.15973 0.18178 1.17430 0.81430 0.72360 0.61026 0.85085 0.89745 0.90198 0.05313 0.16147 0.15644 1.17428 0.81418 0.73286 0.66357 0.89592 0.83682 0.92941 0.13736 0.06796 0.18018 1.17427 0.81420 0.73324 0.65567 0.89724 0.84113 0.92505 0.12207 0.08600 0.17756 1.17426 0.81437 0.72502 0.68532 0.88983 0.90271 0.90714 0.17799 0.20354 0.21289 1.17458 0.81393 0.76353 0.26801 0.79380 0.92158 0.80975 0.17890 -0.05435 0.11455 1.17457 0.81391 0.76230 0.27123 0.90299 0.81700 0.80809 -0.01762 0.14740 0.12418 1.17452 0.81410 0.73882 0.56559 0.78395 0.94413 0.82776 0.24428 0.17097 0.24105 1.17453 0.81409 0.73996 0.56503 0.93054 0.80217 0.82137 0.18230 0.22409 0.24094 0.51090 0.31870 0.51359 0.25427 0.51090 0.27059 0.51594 0.29932 0.51381 0.29510 0.51378 0.28778 0.50584 0.23392 0.50535 0.28916 0.50971 0.24591 0.50470 0.29055 0.51128 0.27202 0.51089 0.28085 0.51071 0.27523 0.49929 0.22514 0.49891 0.22347 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 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.104044 -0.344124 -0.369873 -0.343782 -0.432547 -0.426459 -0.693062 0.215731 0.195932 -0.505164 -0.495011 0.170394 0.232147 0.218515 0.184742 0.191093 0.198438 0.260239 0.205489 0.244373 0.204750 0.216701 0.208263 0.214062 0.275571 0.277625 0.00000 2.61827172e-01 1.02718557e-01 -5.01283840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6655 0.2611 -1.2741 1.4610 -64.1244 -64.6705 -68.6289 -2.0881 -0.5054 -1.6408 1.6835 1.1374 -2.8209 -2.0881 -0.5054 -1.6408 -52.9268 -32.9874 -1.0151 -13.5629 15.4248 9.5362 -9.0853 -3.1092 16.6367 -6.2402 -2324.8218 -1031.5704 -189.6398 -107.9996 -65.6666 18.6832 -42.2929 2.6447 19.0191 -575.7242 -442.1669 -225.3823 41.2627 -35.7458 3.2370 0 -444.0159794 6.297E-9 7.54E-5 1.2516685,0.8456348,-2.0973033,-1.5524694,-0.3757417,-1.2198953 C01 [X(C10H15N1)] 0.2618272 0.1027186 -0.5012838 @ 0.000164931 -0.000038476 0.000126504 0.000152325 -0.000084595 0.000005706 -0.000032089 -0.000011112 -0.000018670 -0.000027487 0.000027351 0.000020239 -0.000304704 -0.000105150 0.000034760 0.000031009 0.000227108 -0.000086397 -0.000044587 -0.000030088 -0.000020599 -0.000001336 0.000135187 -0.000093781 0.000137432 -0.000041858 -0.000000267 0.000116686 0.000003870 -0.000005023 0.000071961 0.000083579 0.000154975 -0.000016539 0.000050847 -0.000051473 -0.000029712 0.000039529 0.000010369 -0.000010813 -0.000022633 0.000014017 0.000000528 0.000032960 -0.000020839 -0.000006140 0.000011124 -0.000016891 0.000001717 -0.000017840 0.000002012 0.000066873 -0.000040749 -0.000018327 0.000058242 -0.000017570 -0.000013509 -0.000065140 -0.000038199 0.000008481 -0.000006812 -0.000048398 -0.000031672 0.000020689 -0.000028742 -0.000022249 -0.000007943 0.000045255 -0.000016594 -0.000010393 -0.000001677 0.000046794 -0.000073861 -0.000132172 0.000044942 -0.000184840 0.000002449 -0.000052509 134.1137 AuxInfo=1/0/N:7,10,11,4,8,9,3,5,6,2,1/E:(2,3)(5,6)(8,9)/CRV:2.2,3.2,5.2,6.2/rA:26NCCCCCCC2C2C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4;s5;s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000234372 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:7,10,11,4,8,9,3,5,6,2,1/E:(2,3)(5,6)(8,9)/CRV:2.2,3.2,5.2,6.2/rA:26NCCCCCCC2C2C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4;s5;s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10121.inp" -scrdir="/scratch/" chk=000234372-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 000234372 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000289 0.000072 0.032720 0.009878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.654813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.9475018605 140 324 140 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 26 26 26 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 0 0 0 134.1137 AuxInfo=1/0/N:7,10,11,4,8,9,3,5,6,2,1/E:(2,3)(5,6)(8,9)/CRV:2.2,3.2,5.2,6.2/rA:26NCCCCCCC2C2C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4;s5;s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488960 0.000000 2.535159 1.542465 0.000000 3.898004 2.561485 1.546626 0.000000 1.491361 2.481117 3.847056 5.013232 0.000000 1.489313 2.465521 3.116413 4.536503 2.453191 0.000000 5.104554 3.942668 2.571583 1.543892 6.359170 5.555668 0.000000 2.475706 2.998467 4.280567 5.209058 1.474334 3.777807 6.567860 0.000000 2.482290 3.793543 4.403287 5.898038 2.946915 1.475141 6.818057 4.257613 0.000000 3.584331 3.854587 4.990104 5.699508 2.706610 4.962153 7.014541 1.232721 5.426119 0.000000 3.593449 4.978737 5.559736 7.078295 3.797138 2.707262 7.935120 4.998164 1.232576 6.099875 0.000000 2.167350 1.122646 2.191739 2.814860 2.870982 2.696884 4.246961 3.561147 4.118669 4.453945 5.332762 0.000000 2.095067 1.105463 2.162112 2.752605 2.568372 3.388438 4.199221 2.500771 4.571443 3.073644 5.683758 1.789740 0.000000 2.721025 2.162836 1.106921 2.188782 4.013290 3.447405 2.823684 4.255299 4.482013 4.843792 5.518211 3.096103 2.510861 0.000000 2.850820 2.199676 1.109148 2.170033 4.287656 2.864561 2.774750 5.008433 4.117999 5.859983 5.255323 2.550835 3.095390 1.779007 0.000000 4.204548 2.785368 2.183173 1.109537 5.213430 4.681477 2.181103 5.536467 6.129577 6.097534 7.350345 2.575130 3.065013 3.101614 2.534927 0.000000 4.148424 2.788740 2.179637 1.108925 5.033476 5.081386 2.181250 4.913576 6.401867 5.177283 7.562253 3.151358 2.518703 2.531208 3.086559 1.775646 0.000000 2.106182 3.412644 4.626523 5.929104 1.106518 2.597886 7.184047 2.111057 2.481629 3.235310 3.027725 3.822143 3.607100 4.664687 4.919330 6.175354 6.014442 0.000000 2.175061 2.782813 4.281333 5.277246 1.121936 2.785390 6.713183 2.116180 3.402734 3.230015 4.268563 2.720588 2.903521 4.692749 4.654136 5.242562 5.324657 1.788568 0.000000 2.108394 2.636057 2.694532 4.106713 3.396497 1.104757 4.880693 4.573488 2.104495 5.683296 3.226733 2.914830 3.677690 3.021932 2.112951 4.310566 4.831139 3.615240 3.775229 0.000000 2.171415 2.781540 3.607650 4.816318 2.765045 1.123092 5.924230 4.172482 2.115557 5.381308 3.229160 2.537778 3.709470 4.198887 3.297880 4.698245 5.395753 2.999137 2.626102 1.786493 0.000000 6.036005 4.758903 3.535748 2.203088 7.202244 6.539703 1.105377 7.311618 7.850483 7.656913 8.990306 4.935328 4.877986 3.836940 3.793721 2.527238 2.528665 8.092459 7.475636 5.904796 6.817651 0.000000 5.295563 4.267433 2.838356 2.198578 6.656825 5.445812 1.106433 7.084464 6.665959 7.676880 7.753829 4.459679 4.768356 3.191318 2.586329 2.547806 3.108083 7.399669 6.973735 4.617333 5.762086 1.786908 0.000000 5.251821 4.270025 2.836429 2.197655 6.516720 5.796347 1.106080 6.606737 6.920127 6.964388 7.957861 4.817371 4.435021 2.638439 3.132942 3.107393 2.546296 7.266126 7.036370 5.110861 6.347711 1.787067 1.785587 0.000000 4.599623 4.736610 5.750255 6.291974 3.781035 6.008025 7.543248 2.307143 6.460829 1.074475 7.091591 5.344711 3.834187 5.525729 6.695559 6.733357 5.618798 4.263428 4.258418 6.682270 6.442430 8.096298 8.304182 7.423914 0.000000 4.609901 6.025110 6.585754 8.115749 4.678656 3.781739 8.928146 5.779323 2.307056 6.811646 1.074560 6.397570 6.684732 6.470385 6.272386 8.415506 8.585492 3.776867 5.149889 4.253371 4.258459 9.996742 8.728699 8.895476 7.755140 0.000000 C10H15N 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 0 0 0 134.1137 AuxInfo=1/0/N:7,10,11,4,8,9,3,5,6,2,1/E:(2,3)(5,6)(8,9)/CRV:2.2,3.2,5.2,6.2/rA:26NCCCCCCC2C2C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4;s5;s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1640265 0.5821919 0.4105781 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= 4656 NPrTT= 23281 LenC2= 4363 LenP2D= 14868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.36D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.800174928323 -443.879920691520 -0.079745763197 -444.005861892485 -0.125941200964 -444.000806445909 0.005055446576 -444.014680097431 -0.013873651522 -444.016003782329 -0.001323684898 -444.016022256568 -0.000018474239 -444.016023593244 -0.000001336677 -444.015981117000 0.000042476244 -444.015980926517 0.000000190483 -444.015981204683 -0.000000278166 -444.015981233125 -0.000000028442 -444.015981241725 -0.000000008600 -444.015981241955 -0.000000000230 -444.015981241972 -0.000000000017 -444.015981241991 -0.000000000019 -444.015981242 16 4.414796644977e+02 -2.137820226632e+03 6.983770790314e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122563. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 1.41D+02 4.24D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 7.78D+01 2.25D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 6.69D-01 1.09D-01. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 1.28D-04 1.57D-03. 37 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 1.49D-08 1.47D-05. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 5.18D-13 5.97D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 1.49D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.58D-15 Solved reduced A of dimension 353 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.827 11.082 122.627 6.662 -3.922 81.384 188.641 29.416 204.432 19.384 -14.222 139.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT865.600S 2017-12-15T12:14:06.000+01:00 -14.00171 -9.95158 -9.94642 -9.91847 -9.91795 -9.91387 -9.90675 -9.90224 -9.89235 -9.88975 -9.88128 -0.85186 -0.71893 -0.71281 -0.68794 -0.65113 -0.64078 -0.59881 -0.54458 -0.51793 -0.48648 -0.47568 -0.44387 -0.44047 -0.42599 -0.41156 -0.38856 -0.37657 -0.37107 -0.36124 -0.35910 -0.33169 -0.30692 -0.29150 -0.28885 -0.27969 -0.24934 -0.24185 -0.23961 -0.23290 -0.17334 -0.01418 0.00735 0.00915 0.01532 0.08188 0.08310 0.09598 0.09792 0.10388 0.11032 0.11395 0.12959 0.14307 0.14922 0.15314 0.15885 0.16776 0.17081 0.17800 0.17961 0.19088 0.19390 0.19824 0.20496 0.21375 0.22425 0.23351 0.24093 0.24979 0.25699 0.27111 0.27750 0.27870 0.29786 0.30110 0.31309 0.32019 0.32364 0.32852 0.33957 0.36483 0.37221 0.39274 0.40332 0.41177 0.42333 0.43916 0.44460 0.47154 0.48367 0.49495 0.50514 0.53768 0.54233 0.56410 0.57498 0.61802 0.66498 0.78645 0.80926 0.81623 0.83303 0.83785 0.86513 0.89164 0.91511 0.94310 0.95372 0.95568 0.96563 0.99932 1.02473 1.03461 1.04039 1.07989 1.08868 1.11435 1.13607 1.16770 1.19055 1.19771 1.24635 1.28830 1.29581 1.33177 1.38142 1.44693 1.55592 22.36298 22.41970 22.51237 22.59118 22.62405 22.63496 22.65355 22.67241 22.75557 22.76039 31.54088 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 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.103981 -0.344203 -0.369902 -0.343796 -0.432592 -0.426369 -0.693118 0.215730 0.195892 -0.505173 -0.495004 0.170411 0.232172 0.218534 0.184766 0.191104 0.198450 0.260240 0.205495 0.244365 0.204705 0.216713 0.208280 0.214079 0.275578 0.277625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.103981 0.058380 0.033398 0.045757 0.033144 0.022700 -0.054047 0.215730 0.195892 -0.229595 -0.217378 0.00000 2.56218647e-01 -1.28804788e-01 4.98146760e-01 1.27826720e+02 1.10815477e+01 1.22626784e+02 6.66194208e+00 -3.92213819e+00 8.13843662e+01 0.0003 0.0004 0.0006 5.7426 8.5540 10.1857 43.8156 58.0621 64.5087 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.4101 57.9619 64.4153 68.8890 111.9261 139.1376 144.1425 167.9024 238.6664 265.1386 282.1421 314.6343 319.7851 327.4905 359.7515 435.6457 520.7459 575.5307 625.1213 628.1667 659.7967 662.2022 739.2351 793.8535 807.3361 899.1358 921.7107 936.6273 955.3480 971.4610 992.6329 1030.3722 1074.4859 1082.1377 1120.4495 1125.4211 1170.0005 1229.3169 1234.5883 1241.4770 1277.1699 1290.8894 1296.6916 1346.7693 1353.4086 1360.4197 1379.6590 1391.6684 1457.7944 1461.4880 1465.8402 1470.1038 1478.5393 1479.4140 1489.2536 2143.9199 2145.7209 2817.2348 2827.0816 2839.2721 2965.3993 2974.6679 2976.5972 3009.7630 3017.2613 3029.7732 3033.2936 3051.5951 3072.1177 3074.4405 3427.1585 3428.0839 2.5194 2.5439 2.5257 3.4901 2.5893 2.9078 2.9684 2.7268 1.1212 3.5723 3.0781 3.0626 3.1075 2.7085 5.2483 3.0180 4.9604 5.6199 1.2300 1.2307 1.2536 1.2399 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