Gaussian 09 GINC-KIMIK2028 CBGUSER 000229505 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1106999999999 0 1 AuxInfo=1/0/N:14,12,15,7,10,11,8,13,9,16,6,1,2,3,4,5/E:(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1OO1O1O1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s8;s6s11;s12;s13s14;s2s3s10;s7;s7;s10;s10;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31232.inp" -scrdir="/scratch/" chk=000229505.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 000229505 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 5 6 7 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 15 9 16 25 16 6 6 13 9 10 17 18 9 11 12 16 19 20 13 21 14 22 15 15 23 24 1.2103 1.3751 0.9957 1.2088 1.2198 1.2182 1.4817 1.5136 1.5269 1.111 1.1168 1.5002 1.4023 1.4023 1.498 1.1206 1.1136 1.401 1.101 1.3994 1.0931 1.4048 1.3951 1.0916 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 16 4 4 5 9 9 9 10 10 17 9 9 11 1 1 7 7 7 7 16 16 19 8 8 13 8 8 14 6 6 11 12 12 15 13 13 14 2 2 3 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 5 13 13 10 17 18 17 18 18 11 12 12 7 8 8 16 19 20 19 20 20 13 21 21 14 22 22 11 15 15 15 23 23 14 24 24 3 10 10 112.8238 125.1969 117.2636 117.5392 111.6198 110.37 109.6139 110.3269 109.7144 104.9855 117.634 122.4911 119.8637 122.5378 120.9835 116.4741 110.9872 110.5426 111.3798 109.4937 110.6225 103.5723 119.143 120.4255 120.4307 120.4029 120.4226 119.1726 119.5021 119.2471 121.2504 120.2932 119.906 119.8007 119.0382 119.7718 121.1899 119.9837 109.7575 130.2578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 25 25 4 4 5 5 10 10 17 17 18 18 9 9 9 17 17 17 18 18 18 11 11 12 12 9 9 12 12 9 9 11 11 7 7 19 19 20 20 8 8 21 21 8 8 22 22 6 6 11 11 12 12 23 23 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 10 11 15 11 15 1 8 1 8 1 8 16 19 20 16 19 20 16 19 20 1 7 1 7 13 21 13 21 14 22 14 22 2 3 2 3 2 3 6 15 6 15 15 23 15 23 14 24 14 24 13 24 13 24 0.8786 -178.7978 177.8953 -1.8993 -2.3015 177.904 7.8813 -171.3453 130.957 -48.2696 -113.8842 66.8892 -159.9313 -38.2337 76.3379 76.9685 -161.3339 -46.7623 -38.2239 83.4737 -161.9546 -25.4587 153.7808 153.3212 -27.4393 179.9018 0.2155 1.0885 -178.5978 -179.3206 0.1813 -0.567 178.9348 -165.2575 15.1098 72.4335 -107.1993 -41.0949 139.2724 179.2959 -0.9138 -1.0179 178.7724 -0.1574 179.771 -179.6655 0.2629 179.9898 0.1203 0.199 -179.6706 0.3409 -179.7915 -179.5876 0.28 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5624 LenP2D= 18928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.53D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00205 0.00491 0.00615 0.00644 0.01621 0.01700 0.02003 0.02023 0.02055 0.02065 0.02085 0.02094 0.02118 0.02133 0.03295 0.03755 0.04074 0.04700 0.05306 0.05407 0.09432 0.09480 0.09954 0.12939 0.12979 0.15849 0.15869 0.16001 0.16010 0.16048 0.21797 0.21879 0.22046 0.22679 0.23421 0.24023 0.24980 0.25000 0.25030 0.25084 0.25237 0.26360 0.28794 0.29940 0.31107 0.31531 0.31861 0.32212 0.32354 0.32586 0.32771 0.33567 0.33956 0.34426 0.34636 0.35215 0.41717 0.41910 0.44964 0.45399 0.45954 0.46594 0.48614 0.50088 0.66907 0.95796 0.99411 1.00348 RFO step: Lambda=-6.16153811D-09. 1 2 3 0.00108562 0.00000169 0.00000000 0.00000142 0.00000001 0.00000001 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.38902 2.64451 1.88210 2.36651 2.43931 2.43460 2.81706 2.88685 2.90198 2.09272 2.09608 2.85126 2.67936 2.68539 2.86167 2.09254 2.08526 2.65445 2.06735 2.66951 2.06818 2.67063 2.66367 2.06795 2.06575 1.90906 2.17001 2.05392 2.05926 1.96331 1.91242 1.90683 1.93017 1.90885 1.83795 2.05858 2.14132 2.08327 2.11800 2.09705 2.06807 1.94949 1.91881 1.95609 1.89363 1.90801 1.83337 2.07553 2.09298 2.11467 2.10520 2.09877 2.07920 2.07613 2.07030 2.13675 2.10040 2.09391 2.08887 2.06521 2.08609 2.13189 2.13008 1.94041 2.21254 0.02222 -3.10155 3.13853 -0.00261 -0.00339 3.13865 0.08252 -3.07065 2.23710 -0.91607 -2.04077 1.08924 -2.84225 -0.73909 1.29299 1.29628 -2.88374 -0.85166 -0.72011 1.38305 -2.86806 -0.05566 3.09737 3.07944 -0.05072 3.13812 -0.00270 0.00280 -3.13802 -3.13443 0.00096 0.00058 3.13597 -2.89155 0.26891 1.27382 -1.84891 -0.71651 2.44394 3.13846 -0.00360 -0.00392 3.13721 -0.00332 3.13770 -3.13878 0.00224 -3.14115 0.00086 0.00091 -3.14027 0.00257 -3.13945 -3.13845 0.00271 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 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 0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00014 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00004 0.00001 0.00001 0.00003 0.00001 0.00005 -0.00003 0.00000 0.00002 0.00007 0.00005 -0.00003 -0.00002 -0.00002 0.00016 -0.00009 -0.00005 0.00009 -0.00009 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00004 0.00015 -0.00017 0.00015 -0.00004 -0.00013 0.00009 -0.00008 0.00000 -0.00003 0.00002 0.00001 0.00007 0.00005 -0.00011 0.00001 0.00001 -0.00002 0.00006 -0.00003 -0.00003 0.00008 -0.00007 -0.00001 -0.00013 -0.00020 0.00017 0.00017 0.00021 0.00021 0.00005 0.00009 0.00008 0.00012 0.00001 0.00005 -0.00128 -0.00097 -0.00114 -0.00144 -0.00112 -0.00129 -0.00135 -0.00104 -0.00121 0.00002 -0.00002 0.00013 0.00009 0.00009 0.00012 -0.00003 0.00001 -0.00015 -0.00019 -0.00003 -0.00007 -0.00170 -0.00178 -0.00202 -0.00210 -0.00192 -0.00200 0.00007 0.00007 0.00003 0.00003 0.00004 0.00008 0.00008 0.00012 -0.00006 -0.00011 -0.00006 -0.00011 0.00000 0.00005 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00008 0.00005 0.00004 0.00001 -0.00006 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00005 0.00001 0.00007 -0.00001 0.00001 -0.00006 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00004 -0.00014 -0.00001 -0.00001 0.00000 0.00000 -0.00019 -0.00018 -0.00024 -0.00023 -0.00026 -0.00025 -0.00009 -0.00002 0.00000 -0.00001 0.00006 0.00007 0.00000 0.00006 0.00008 0.00011 0.00011 0.00000 -0.00001 -0.00001 -0.00009 0.00010 0.00002 0.00007 0.00007 -0.00005 -0.00005 -0.00086 -0.00096 -0.00096 -0.00106 -0.00091 -0.00101 -0.00006 -0.00007 0.00002 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00006 -0.00002 0.00006 0.00008 -0.00001 0.00006 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00011 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00005 0.00005 0.00001 0.00001 0.00002 0.00000 0.00005 -0.00003 0.00000 0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00010 -0.00005 -0.00006 0.00011 -0.00010 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00022 -0.00018 0.00016 -0.00010 -0.00015 0.00008 -0.00008 0.00000 -0.00003 0.00003 0.00000 0.00006 0.00005 -0.00011 0.00001 0.00000 -0.00002 0.00006 -0.00003 -0.00003 0.00006 -0.00008 0.00003 -0.00017 -0.00033 0.00016 0.00017 0.00021 0.00021 -0.00014 -0.00009 -0.00015 -0.00011 -0.00025 -0.00020 -0.00137 -0.00099 -0.00114 -0.00145 -0.00107 -0.00122 -0.00136 -0.00098 -0.00113 0.00013 0.00008 0.00013 0.00008 0.00007 0.00003 0.00008 0.00003 -0.00008 -0.00012 -0.00008 -0.00012 -0.00256 -0.00274 -0.00298 -0.00315 -0.00283 -0.00301 0.00001 0.00000 0.00005 0.00005 0.00000 0.00005 0.00004 0.00009 -0.00008 -0.00005 -0.00008 -0.00004 0.00008 0.00004 0.00003 -0.00001 2.38904 2.64452 1.88208 2.36650 2.43931 2.43460 2.81695 2.88683 2.90197 2.09270 2.09607 2.85127 2.67936 2.68540 2.86164 2.09249 2.08532 2.65446 2.06736 2.66953 2.06818 2.67068 2.66364 2.06796 2.06575 1.90911 2.16997 2.05394 2.05928 1.96330 1.91252 1.90678 1.93011 1.90897 1.83785 2.05855 2.14136 2.08326 2.11800 2.09707 2.06806 1.94954 1.91903 1.95591 1.89379 1.90791 1.83323 2.07561 2.09290 2.11468 2.10517 2.09880 2.07920 2.07620 2.07035 2.13664 2.10042 2.09391 2.08886 2.06526 2.08606 2.13186 2.13014 1.94033 2.21256 0.02205 -3.10188 3.13870 -0.00245 -0.00318 3.13887 0.08238 -3.07074 2.23695 -0.91617 -2.04102 1.08904 -2.84363 -0.74008 1.29185 1.29483 -2.88481 -0.85288 -0.72147 1.38207 -2.86918 -0.05553 3.09745 3.07957 -0.05064 3.13820 -0.00267 0.00288 -3.13799 -3.13451 0.00084 0.00050 3.13585 -2.89411 0.26617 1.27085 -1.85206 -0.71934 2.44094 3.13846 -0.00360 -0.00387 3.13726 -0.00332 3.13775 -3.13874 0.00233 -3.14123 0.00082 0.00083 -3.14031 0.00265 -3.13941 -3.13842 0.00270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.008689 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.227023e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 5 6 7 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 15 9 16 25 16 6 6 13 9 10 17 18 9 11 12 16 19 20 13 21 14 22 15 15 23 24 1.2642 1.3994 0.996 1.2523 1.2908 1.2883 1.4907 1.5277 1.5357 1.1074 1.1092 1.5088 1.4179 1.421 1.5143 1.1073 1.1035 1.4047 1.094 1.4126 1.0944 1.4132 1.4096 1.0943 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 16 4 4 5 9 9 9 10 10 17 9 9 11 1 1 7 7 7 7 16 16 19 8 8 13 8 8 14 6 6 11 12 12 15 13 13 14 2 2 3 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 5 13 13 10 17 18 17 18 18 11 12 12 7 8 8 16 19 20 19 20 20 13 21 21 14 22 22 11 15 15 15 23 23 14 24 24 3 10 10 109.3813 124.3322 117.681 117.9868 112.4893 109.5735 109.2531 110.5908 109.3693 105.3069 117.948 122.6883 119.3626 121.3527 120.1523 118.4916 111.6978 109.9398 112.0756 108.4968 109.321 105.0446 118.919 119.9191 121.1619 120.6191 120.2504 119.1296 118.9538 118.6194 122.4269 120.3443 119.9721 119.6835 118.3276 119.5239 122.1485 122.0448 111.1773 126.7689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 25 25 4 4 5 5 10 10 17 17 18 18 9 9 9 17 17 17 18 18 18 11 11 12 12 9 9 12 12 9 9 11 11 7 7 19 19 20 20 8 8 21 21 8 8 22 22 6 6 11 11 12 12 23 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 16 16 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 10 11 15 11 15 1 8 1 8 1 8 16 19 20 16 19 20 16 19 20 1 7 1 7 13 21 13 21 14 22 14 22 2 3 2 3 2 3 6 15 6 15 15 23 15 23 14 24 14 24 13 24 13 1.2732 -177.7055 179.8246 -0.1497 -0.1941 179.8316 4.7281 -175.9351 128.1765 -52.4868 -116.9277 62.409 -162.8492 -42.347 74.0827 74.2716 -165.2262 -48.7965 -41.2594 79.2428 -164.3276 -3.1889 177.4662 176.439 -2.906 179.8012 -0.1546 0.1605 -179.7952 -179.5896 0.055 0.0332 179.6778 -165.6733 15.4073 72.9847 -105.9347 -41.0529 140.0277 179.8204 -0.2063 -0.2245 179.7488 -0.1904 179.777 -179.8389 0.1285 -179.9747 0.0493 0.0519 -179.924 0.1473 -179.8773 -179.8201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1106999999999 AuxInfo=1/0/N:14,12,15,7,10,11,8,13,9,16,6,1,2,3,4,5/E:(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1OO1O1O1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s8;s6s11;s12;s13s14;s2s3s10;s7;s7;s10;s10;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.002906 0.000000 4.888471 2.239068 0.000000 6.318434 10.805429 10.009962 0.000000 4.979290 9.692598 9.305714 2.164448 0.000000 5.162383 9.734727 9.076051 1.219768 1.218215 0.000000 2.392939 3.684326 2.886285 7.242116 6.426088 6.246971 0.000000 2.363245 6.197859 5.321021 4.727009 4.139297 3.773368 2.562432 0.000000 1.210287 4.861361 4.306192 6.040971 5.055597 4.972887 1.513552 1.500235 0.000000 2.761091 2.351115 2.458799 8.480217 7.387083 7.402644 1.526866 3.888675 2.514976 0.000000 2.825913 7.282260 6.637352 3.572093 2.738814 2.490543 3.792361 1.402338 2.483721 4.938787 0.000000 3.597738 6.632021 5.309999 4.941732 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0.995964 2.397584 11.876476 10.824449 10.774572 4.476934 7.075518 5.776838 3.272997 8.280196 7.345830 9.501080 8.722286 9.725716 1.968591 4.728794 4.557928 3.632942 3.490282 8.367098 6.643484 9.121522 10.779528 0.000000 1.5474878 0.1863205 0.1676643 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= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5592 LenP2D= 18789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.92D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 168 168 168 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -815.821628248445 -815.246514646897 0.575113601548 -813.765786695993 1.480727950904 -816.047990599420 -2.282203903427 -816.198313423359 -0.150322823939 -816.145950977638 0.052362445721 -816.229783880323 -0.083832902685 -816.255643986582 -0.025860106259 -816.256024204909 -0.000380218327 -816.256220939077 -0.000196734169 -816.256227890919 -0.000006951841 -816.256264478520 -0.000036587602 -816.256263702714 0.000000775806 -816.256264712427 -0.000001009713 -816.256264839021 -0.000000126593 -816.256264886521 -0.000000047501 -816.256264899996 -0.000000013475 -816.256264901108 -0.000000001112 -816.256264901148 -0.000000000040 -816.256264901167 -0.000000000019 -816.256264901 20 8.136981591892e+02 -3.925343930964e+03 1.288034530844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32640457e+00 -1.43864991e+00 -3.51049969e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001197437 0.072286798 0.027888892 -0.018147708 0.023722051 -0.007789991 0.002146417 -0.067963448 0.016889270 0.082325335 -0.050148295 -0.006562011 -0.010117505 0.096573193 -0.002761233 -0.057993556 -0.037503193 0.007319418 -0.006177234 -0.007919091 -0.001263112 -0.003101089 0.005239655 0.001695776 0.003707359 -0.065041637 -0.025692390 0.007846897 0.009988900 0.002594755 0.008197337 0.013471146 -0.000101338 -0.008167267 -0.008755812 -0.001112277 -0.012272135 -0.005847686 0.001744154 -0.001224670 -0.010311744 0.000858309 0.015799910 -0.002404071 -0.001893740 -0.001479183 0.048997497 -0.012799678 0.001454875 0.000581430 0.002841506 0.000043928 0.003888698 -0.002290880 -0.000646383 -0.006485394 -0.004726469 -0.002548484 -0.005195685 0.003834521 -0.000164620 -0.004458589 -0.000005521 -0.000968817 -0.000423289 -0.000250084 0.000319813 -0.001874474 0.000226039 -0.001448697 0.001958704 0.000032853 0.003812914 -0.002375662 0.001323230 0.096573193 0.024327781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.279652296389 -816.279665138382 -0.000012841992 -816.279665145530 -0.000000007148 -816.279665200445 -0.000000054916 -816.279665235043 -0.000000034598 -816.279665267740 -0.000000032697 -816.279665270101 -0.000000002361 -816.279665270166 -0.000000000065 -816.279665270179 -0.000000000013 -816.279665270 9 8.126572111262e+02 -3.894401406850e+03 1.273305201445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -18.824410 -18.812254 -18.811941 -18.782247 -18.782149 -14.222513 -10.054008 -10.018135 -9.993188 -9.959951 -9.958607 -9.958159 -9.954321 -9.953606 -9.934785 -9.934020 -1.121859 -1.031274 -0.978302 -0.966829 -0.950933 -0.836227 -0.764934 -0.748591 -0.731160 -0.671302 -0.654104 -0.608101 -0.572022 -0.556534 -0.519022 -0.498391 -0.480310 -0.473890 -0.470557 -0.467195 -0.456920 -0.438204 -0.431761 -0.424867 -0.415582 -0.408497 -0.386478 -0.377697 -0.367827 -0.362945 -0.350307 -0.347295 -0.340808 -0.328055 -0.290547 -0.281127 -0.278772 -0.270590 -0.267665 -0.250391 -0.249454 -0.230907 -0.150500 -0.125020 -0.070616 -0.065337 -0.033914 0.025503 0.042566 0.069077 0.071094 0.076680 0.094286 0.108279 0.121630 0.122579 0.130798 0.140760 0.148980 0.157858 0.160645 0.172897 0.173415 0.186041 0.201981 0.209281 0.220612 0.231825 0.235004 0.237253 0.250739 0.268362 0.271651 0.281189 0.290006 0.298668 0.312893 0.314106 0.320864 0.326240 0.331811 0.340991 0.347459 0.360169 0.367702 0.378910 0.383739 0.396738 0.411891 0.421588 0.433414 0.438035 0.461492 0.469656 0.473787 0.489525 0.502124 0.526971 0.532735 0.538191 0.554404 0.573505 0.591955 0.593347 0.611091 0.624806 0.641299 0.649259 0.664245 0.666493 0.695820 0.723526 0.729577 0.741715 0.764835 0.785206 0.805636 0.809247 0.816604 0.839430 0.848040 0.869246 0.893653 0.919253 0.924775 0.940220 0.957286 0.981122 0.996954 1.036871 1.056961 1.081827 1.133250 1.139248 1.163895 1.207184 1.290568 1.310133 1.356309 1.398372 1.446327 1.535229 1.551669 1.638168 1.670974 1.736039 22.252558 22.386929 22.480539 22.512814 22.557357 22.583828 22.633569 22.651106 22.673877 22.737689 31.329422 41.437304 41.437388 41.510497 41.514801 41.543192 29.116067 29.116653 29.116787 29.117306 29.116966 22.046797 15.957945 15.955614 15.954132 15.953197 15.954270 15.954311 15.952896 15.955140 15.955342 15.955385 2.501152 2.511047 2.617368 2.820691 2.853894 1.581800 1.741611 1.589502 1.648617 1.715179 1.884985 1.649371 1.650713 1.884824 2.035611 1.434250 1.705690 1.740997 1.595368 1.747181 1.169940 2.146216 2.203926 1.256336 1.714489 1.516385 1.952204 1.253277 1.551924 1.415551 1.525654 2.053434 1.789044 1.386817 2.405632 2.245221 1.344288 1.539798 2.391150 2.441058 2.555189 2.382416 2.410843 1.795138 1.691426 2.272068 1.901863 1.579565 2.592313 1.446628 1.824444 1.379734 1.686091 1.314124 1.501369 2.108334 1.973838 1.639130 2.093859 1.486834 1.717457 1.375205 2.346835 1.689046 1.726865 1.787653 1.665621 2.111412 1.403493 1.488218 1.328524 1.541692 1.459206 1.252891 1.405123 1.804852 1.963941 1.809555 1.693863 1.597670 1.913454 1.325712 2.096587 1.839467 2.034623 2.069382 2.048782 2.204145 1.482335 2.102607 1.729454 2.931845 1.543948 1.829523 2.766407 2.770905 2.631913 2.491363 2.315315 2.048317 2.498994 3.303101 2.493275 2.625182 2.167275 2.152348 2.582158 2.373060 2.599152 2.507662 2.455932 2.366693 2.627057 2.581192 2.594985 2.381350 2.670549 2.268230 2.600310 2.765028 2.415348 2.933580 2.887075 2.871685 2.965246 2.948385 2.890366 2.884527 2.609753 3.005939 3.005724 2.611614 2.604605 2.984415 2.780003 2.640291 2.719772 2.771151 3.957088 2.938989 2.979184 4.857294 4.745390 5.151054 5.170607 5.356497 57.410513 57.403523 57.414947 57.407240 57.409845 57.399564 57.394501 57.379183 57.395207 57.381906 80.066954 105.854883 105.851792 105.842996 105.844630 105.838475 8.126572111262D+02 PT2220.900S Fri Jan 5 11:27:27 2018 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 O O O O O N C C C C C C C C C C H H H H H H H H H -0.169315 -0.413194 -0.213279 -0.179148 -0.170865 0.035718 -0.522477 0.350085 0.125696 -0.505080 -0.497596 -0.354192 0.341473 -0.203426 -0.362527 0.176855 0.258895 0.263174 0.287063 0.267693 0.316921 0.252665 0.246602 0.289672 0.378586 0.00000 -14.22251 -10.05401 -10.01813 -9.99319 -9.95995 -9.95861 -9.95816 -9.95432 -9.95361 -9.93478 -9.93402 -1.12186 -1.03127 -0.97830 -0.96683 -0.95093 -0.83623 -0.76493 -0.74859 -0.73116 -0.67130 -0.65410 -0.60810 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85913 0.97762 0.87311 1.35150 1.06005 0.94925 0.45215 0.20626 0.34756 1.13238 0.85936 0.95569 0.88937 0.98968 1.20337 1.24976 0.20159 0.43180 0.49544 1.13254 0.85916 0.97729 0.85404 1.30645 1.04529 1.02239 0.45752 0.23861 0.34895 1.13277 0.85882 0.99204 0.93090 1.01170 1.23600 1.03667 0.25523 0.37724 0.36938 1.13277 0.85880 0.99327 0.93013 1.37428 0.87679 1.03202 0.44702 0.18061 0.36423 1.15967 0.83046 0.89558 0.64615 0.98792 0.95916 0.95968 0.14336 0.08215 0.31070 1.17421 0.81417 0.72121 0.66765 0.85533 0.90816 0.93368 0.08056 0.13967 0.22019 1.17438 0.81383 0.75380 0.48196 0.90656 0.91513 0.78008 -0.11119 -0.26352 0.23690 1.17464 0.81372 0.79078 0.36563 0.93482 0.85910 0.65960 0.03904 0.04923 0.17425 1.17420 0.81419 0.72429 0.65377 0.83985 0.90969 0.95127 0.05998 0.12602 0.23830 1.17438 0.81391 0.75540 0.60068 0.90795 0.98844 0.71407 0.11818 0.20433 0.18354 1.17441 0.81396 0.75637 0.59056 0.94996 0.92511 0.72521 0.11843 0.06193 0.22546 1.17440 0.81393 0.76725 0.37702 0.82541 0.90739 0.83918 -0.10564 -0.19767 0.22858 1.17440 0.81409 0.75478 0.54052 0.90787 0.95156 0.75089 -0.06794 0.14440 0.23561 1.17441 0.81402 0.75919 0.56906 0.96890 0.91080 0.72516 0.14892 0.07405 0.20691 1.17471 0.81395 0.80930 0.24796 0.85983 0.82679 0.72624 0.09363 0.09653 0.16609 0.50730 0.24428 0.50106 0.22558 0.49918 0.21428 0.50528 0.22797 0.49940 0.17134 0.51579 0.22296 0.51317 0.24109 0.50549 0.20100 0.47225 0.14732 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 O O O O O N C C C C C C C C C C H H H H H H H H H -0.209193 -0.408430 -0.242253 -0.200744 -0.189920 0.025159 -0.514829 0.312070 0.139200 -0.491564 -0.460879 -0.341407 0.370155 -0.206179 -0.351417 0.184979 0.248414 0.273353 0.286545 0.266751 0.329262 0.261252 0.245737 0.293516 0.380423 0.00000 -1.47878169e+00 -1.65174649e+00 -4.03656286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7587 -4.1983 -1.0260 5.7277 -103.9596 -96.2871 -91.6399 -12.1957 1.6015 1.9844 -6.6641 1.0084 5.6556 -12.1957 1.6015 1.9844 -227.5456 -35.7762 -12.2754 29.4716 -22.2101 -13.2355 8.2819 7.4416 -8.8117 -12.8072 -6019.8111 -828.2906 -120.9747 -174.1415 -8.8754 -35.7399 2.9336 19.4754 -1.3897 -1342.8006 -1071.5124 -169.2699 59.5899 9.0953 14.7256 0 -816.2796653 7.025E-9 7.885E-6 -4.954583,0.7497552,4.2048278,-9.0672153,1.190656,1.4753672 C01 [X(C10H9N1O5)] -1.4787817 -1.6517465 -0.4036563 @ 0.000000687 0.000004109 0.000001114 -0.000003675 0.000006112 0.000010543 0.000005039 -0.000004043 -0.000009928 0.000008369 0.000000866 -0.000000296 0.000004515 -0.000003324 0.000005422 -0.000023311 -0.000000104 -0.000003973 -0.000002079 0.000006258 0.000014027 -0.000000341 -0.000005129 -0.000001648 -0.000005371 0.000004877 0.000003618 0.000003482 -0.000008326 0.000022644 -0.000001027 -0.000011219 0.000002770 -0.000008378 0.000001144 -0.000005748 0.000026679 0.000025197 0.000001650 0.000013164 0.000000815 -0.000003072 -0.000014624 -0.000009319 -0.000006279 -0.000006084 -0.000009115 0.000006423 0.000003885 0.000003294 -0.000004793 -0.000000386 -0.000006348 -0.000008668 -0.000003746 0.000005141 -0.000008344 -0.000001832 -0.000002111 -0.000002599 -0.000003651 0.000000493 0.000003320 0.000002337 -0.000000917 -0.000002793 0.000001514 0.000000403 -0.000007876 0.000000641 0.000000448 -0.000006054 0.000004194 0.000000799 0.000000540 214.1106999999999 AuxInfo=1/0/N:14,12,15,7,10,11,8,13,9,16,6,1,2,3,4,5/E:(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1OO1O1O1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s8;s6s11;s12;s13s14;s2s3s10;s7;s7;s10;s10;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000229505 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1106999999999 0 1 AuxInfo=1/0/N:14,12,15,7,10,11,8,13,9,16,6,1,2,3,4,5/E:(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1OO1O1O1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s8;s6s11;s12;s13s14;s2s3s10;s7;s7;s10;s10;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20433.inp" -scrdir="/scratch/" chk=000229505-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 000229505 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000030 0.000008 0.014210 0.002897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.165170e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.1592801229 178 420 178 58 58 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 25 25 25 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 0 214.1106999999999 AuxInfo=1/0/N:14,12,15,7,10,11,8,13,9,16,6,1,2,3,4,5/E:(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1OO1O1O1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s8;s6s11;s12;s13s14;s2s3s10;s7;s7;s10;s10;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087371 0.000000 4.965125 2.320840 0.000000 6.380779 11.078355 10.103290 0.000000 4.916472 9.943778 9.373231 2.280767 0.000000 5.136923 9.946754 9.111955 1.290825 1.288338 0.000000 2.437556 3.747338 2.881132 7.421426 6.586431 6.367134 0.000000 2.406456 6.308360 5.345270 4.812958 4.194136 3.792959 2.609472 0.000000 1.264213 4.948433 4.332914 6.139251 5.103517 5.001725 1.527656 1.508821 0.000000 2.795382 2.404721 2.476247 8.681053 7.561601 7.542234 1.535663 3.944810 2.546901 0.000000 2.813614 7.455482 6.674905 3.647234 2.776818 2.494551 3.892736 1.417854 2.508405 5.051969 0.000000 3.702808 6.708267 5.334495 5.013841 5.022245 4.284641 3.009285 1.421048 2.571352 4.532010 2.450628 0.000000 4.217241 8.715993 7.736318 2.382505 2.384238 1.490726 5.040062 2.430969 3.798628 6.328140 1.404674 2.793923 0.000000 4.867408 8.108225 6.643327 4.177813 4.807187 3.783847 4.421727 2.461669 3.861642 5.943319 2.835840 1.412642 2.423749 0.000000 5.089154 9.030980 7.753332 2.769021 3.652570 2.497543 5.284299 2.848531 4.356776 6.732369 2.469676 2.448321 1.413237 1.409551 0.000000 4.255841 1.399413 1.252303 9.924703 8.954010 8.841948 2.524082 5.119217 3.866409 1.514332 6.351281 5.405840 7.546603 6.795134 7.766953 0.000000 3.190956 4.065138 3.134357 7.500958 6.880601 6.535063 1.107420 2.831635 2.166481 2.186510 4.163906 2.876884 5.152761 4.215458 5.205470 2.904971 0.000000 3.129631 4.005606 2.525080 7.594469 6.949914 6.618949 1.109197 2.897815 2.163683 2.172195 4.230008 2.970550 5.239760 4.319096 5.307487 2.632386 1.762169 0.000000 2.493132 2.761528 3.086591 8.696912 7.376136 7.502636 2.178132 4.151522 2.672495 1.107324 5.064171 4.962681 6.408789 6.345996 6.981953 2.140873 3.089961 2.641146 0.000000 2.997665 2.534922 3.256327 8.911240 7.693080 7.751585 2.202192 4.325955 2.944672 1.103473 5.316651 4.999603 6.609346 6.377178 7.089786 2.148629 2.489706 3.094424 1.754468 0.000000 2.478650 7.483897 7.003384 3.997389 2.460795 2.717507 4.216458 2.180473 2.698213 5.105980 1.093995 3.443662 2.181809 3.929827 3.460904 6.513226 4.636765 4.681347 4.932253 5.274458 0.000000 4.058022 6.104885 4.527065 6.081617 6.096031 5.378989 2.641692 2.187272 2.806089 4.154901 3.445786 1.094433 3.888292 2.167608 3.432471 4.767082 2.331195 2.414826 4.750156 4.696886 4.353507 0.000000 5.835799 8.596309 6.943132 4.836342 5.777072 4.665299 5.051187 3.451354 4.745123 6.584831 3.930144 2.176615 3.419353 1.094315 2.170731 7.257144 4.712566 4.817367 7.082879 7.050883 5.024130 2.492107 0.000000 6.150867 10.101798 8.761548 2.418724 3.969085 2.689814 6.357857 3.941226 5.449018 7.818217 3.447308 3.451952 2.171357 2.195819 1.093146 8.825481 6.233632 6.340240 8.072146 8.168468 4.346825 4.351270 2.533272 0.000000 5.998420 0.995964 2.397583 11.876476 10.824449 10.774572 4.476934 7.075518 5.776838 3.272997 8.280196 7.345830 9.501081 8.722286 9.725716 1.968591 4.728794 4.557928 3.632942 3.490282 8.367098 6.643484 9.121522 10.779528 0.000000 C10H9NO5 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 0 214.1106999999999 AuxInfo=1/0/N:14,12,15,7,10,11,8,13,9,16,6,1,2,3,4,5/E:(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1,16.1/rA:25O1OO1O1O1NCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s8;s6s11;s12;s13s14;s2s3s10;s7;s7;s10;s10;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5474876 0.1863205 0.1676643 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= 6555 NPrTT= 34293 LenC2= 5592 LenP2D= 18789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.92D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -815.817976685575 -815.851085977955 -0.033109292380 -813.673689068190 2.177396909765 -815.987577044934 -2.313887976744 -815.970368164793 0.017208880141 -816.170953989645 -0.200585824852 -816.177124041950 -0.006170052305 -816.246538147504 -0.069414105554 -816.277708753524 -0.031170606020 -816.279138095726 -0.001429342201 -816.279515553861 -0.000377458135 -816.279597522021 -0.000081968160 -816.279611433766 -0.000013911745 -816.279627702439 -0.000016268673 -816.279640153815 -0.000012451377 -816.279664313396 -0.000024159581 -816.279659583238 0.000004730158 -816.279664522179 -0.000004938941 -816.279664866414 -0.000000344235 -816.279664910030 -0.000000043616 -816.279664930545 -0.000000020515 -816.279664933713 -0.000000003168 -816.279664933775 -0.000000000062 -816.279664933779 -0.000000000004 -816.279664933784 -0.000000000005 -816.279664934 25 8.126572073772e+02 -3.894401308987e+03 1.273305156553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781524. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 4.28D+02 1.02D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 3.27D+02 5.50D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 9.51D-01 1.09D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 1.47D-03 3.71D-03. 65 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 2.46D-07 6.72D-05. 15 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 2.32D-11 7.02D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 5.61D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.101 4.279 143.003 -1.864 -0.397 61.791 341.024 38.492 379.155 -4.250 -1.778 100.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1140.800S Fri Jan 5 11:32:24 2018 -18.82441 -18.81225 -18.81194 -18.78225 -18.78215 -14.22251 -10.05401 -10.01813 -9.99319 -9.95995 -9.95861 -9.95816 -9.95432 -9.95361 -9.93478 -9.93402 -1.12186 -1.03127 -0.97830 -0.96683 -0.95093 -0.83623 -0.76493 -0.74859 -0.73116 -0.67130 -0.65410 -0.60810 -0.57202 -0.55653 -0.51902 -0.49839 -0.48031 -0.47389 -0.47056 -0.46720 -0.45692 -0.43820 -0.43176 -0.42487 -0.41558 -0.40850 -0.38648 -0.37770 -0.36783 -0.36294 -0.35031 -0.34729 -0.34081 -0.32806 -0.29055 -0.28113 -0.27877 -0.27059 -0.26767 -0.25039 -0.24945 -0.23091 -0.15050 -0.12502 -0.07062 -0.06534 -0.03391 0.02550 0.04257 0.06908 0.07109 0.07668 0.09429 0.10828 0.12163 0.12258 0.13080 0.14076 0.14898 0.15786 0.16064 0.17290 0.17341 0.18604 0.20198 0.20928 0.22061 0.23183 0.23501 0.23725 0.25074 0.26836 0.27165 0.28119 0.29001 0.29867 0.31289 0.31411 0.32087 0.32624 0.33181 0.34099 0.34746 0.36017 0.36770 0.37891 0.38374 0.39674 0.41189 0.42159 0.43341 0.43804 0.46149 0.46966 0.47379 0.48952 0.50212 0.52697 0.53274 0.53819 0.55440 0.57351 0.59195 0.59335 0.61109 0.62481 0.64130 0.64926 0.66424 0.66649 0.69582 0.72353 0.72958 0.74172 0.76484 0.78521 0.80564 0.80925 0.81660 0.83943 0.84804 0.86925 0.89365 0.91925 0.92478 0.94022 0.95729 0.98112 0.99696 1.03687 1.05696 1.08183 1.13325 1.13925 1.16390 1.20718 1.29057 1.31013 1.35631 1.39837 1.44633 1.53523 1.55167 1.63817 1.67097 1.73604 22.25256 22.38693 22.48054 22.51281 22.55736 22.58383 22.63357 22.65111 22.67388 22.73769 31.32942 41.43730 41.43739 41.51050 41.51480 41.54319 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 O O O O O N C C C C C C C C C C H H H H H H H H H -0.209194 -0.408430 -0.242253 -0.200742 -0.189919 0.025156 -0.514837 0.312080 0.139204 -0.491560 -0.460879 -0.341419 0.370159 -0.206181 -0.351415 0.184979 0.248415 0.273354 0.286543 0.266750 0.329262 0.261254 0.245737 0.293515 0.380423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O N C C C C C C C C C C -0.209194 -0.028007 -0.242253 -0.200742 -0.189919 0.025156 0.006933 0.312080 0.139204 0.061733 -0.131618 -0.080165 0.370159 0.039555 -0.057900 0.184979 0.00000 -1.46851913e+00 1.65949370e+00 4.09297997e-01 1.98100670e+02 4.27873652e+00 1.43002570e+02 -1.86391276e+00 -3.97074757e-01 6.17905676e+01 -6.1554 -0.0010 -0.0003 0.0006 2.0740 4.4387 18.2781 26.5670 49.9178 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 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 18.1789 26.5219 49.9158 55.8808 61.7316 109.6413 143.8057 153.9088 182.7394 216.4831 248.2427 305.2610 382.2726 411.9976 428.6249 442.7508 487.4597 505.9376 533.3245 566.9745 587.0696 636.6976 645.6065 670.0643 686.0082 701.3492 752.1199 797.4397 826.3905 833.2056 897.8503 948.7895 977.9095 988.5067 1007.2753 1009.0543 1017.6665 1059.5055 1076.0671 1090.3968 1106.8183 1150.0345 1181.3356 1200.6303 1221.9705 1247.7943 1260.8136 1283.9745 1321.5451 1376.0334 1379.7171 1394.9484 1432.3155 1438.9658 1444.0500 1475.1563 1572.7953 1603.7871 1615.4102 1660.2809 2980.7058 3012.5920 3031.2295 3077.4468 3150.7806 3168.4799 3176.1269 3187.1036 3514.5011 8.3419 10.4671 11.0519 5.6588 5.2341 2.3704 7.8658 4.9148 3.9492 6.9551 6.9620 8.8978 8.7498 3.0886 5.3013 4.0950 3.7909 2.6727 4.2805 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