Gaussian 09 GINC-KIMIK2077 CBGUSER 000129120 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,10,11,8,12,9,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NN2C3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:;;s2s3;;s5;s3s6;s5;s3s5;s6;s7;s1s8;s10;s11s13;s8;s8;s9;s10;s11;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9651.inp" -scrdir="/scratch/" chk=000129120.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 12 24 4 4 7 9 6 8 9 7 10 11 12 15 16 17 13 18 14 19 20 21 14 22 23 1.4219 0.972 1.2522 1.4508 1.3767 1.369 1.423 1.477 1.3758 1.3967 1.4091 1.3994 1.5359 1.0979 1.0963 1.0827 1.3996 1.0864 1.3977 1.0849 1.0942 1.095 1.3935 1.0867 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 12 4 4 7 2 6 6 8 5 5 7 3 3 6 5 5 5 12 12 15 3 3 5 6 6 13 7 7 14 1 1 1 8 8 20 10 10 14 11 11 13 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 24 7 9 9 3 8 9 9 7 10 10 6 11 11 12 15 16 15 16 16 5 17 17 13 18 18 14 19 19 8 20 21 20 21 21 14 22 22 13 23 23 107.7655 125.6923 124.1259 110.1818 115.5959 126.5199 107.7149 125.7652 107.0638 134.1708 118.7654 107.1088 130.2308 122.6605 113.6808 108.7236 110.1833 108.6005 108.9509 106.4375 107.9308 121.9106 130.1586 119.2005 120.977 119.8225 117.5502 121.8397 120.61 109.4756 108.0929 108.8505 110.0404 111.8512 108.444 120.7787 119.5212 119.7 121.0446 119.4073 119.548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 24 24 24 7 9 4 4 9 9 4 4 7 7 8 8 9 9 6 6 6 9 9 9 6 6 8 8 5 5 10 10 5 5 7 7 3 3 6 6 5 5 5 15 15 15 16 16 16 6 6 18 18 7 7 19 19 10 10 22 22 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 4 4 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 20 21 2 2 6 11 6 11 5 17 5 17 7 10 7 10 12 15 16 12 15 16 3 17 3 17 3 11 3 11 13 18 13 18 14 19 14 19 1 20 21 1 20 21 1 20 21 14 22 14 22 13 23 13 23 11 23 11 23 -74.0821 166.055 48.4585 -179.9188 0.0031 179.9365 -0.0787 0.0053 179.9902 -179.9383 0.0332 -0.0058 179.9656 -179.9935 0.0061 -0.0007 179.9989 89.9973 -148.9112 -32.6207 -89.9943 31.0973 147.3878 0.0039 -179.9643 179.9968 0.0285 -0.0027 -179.989 179.9975 0.0113 179.9973 -0.0838 -0.0031 179.9158 -179.9961 0.0101 -0.0133 179.9929 61.3201 179.9816 -59.4137 -59.8402 58.8212 179.426 -175.3862 -56.7247 63.88 -0.0025 179.9758 -179.9223 0.0559 0.0073 -179.99 -179.9987 0.0039 0.0003 179.9976 -179.978 0.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5098 LenP2D= 17765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.89D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00310 0.00861 0.01601 0.01774 0.01948 0.01996 0.02032 0.02047 0.02088 0.02107 0.02127 0.02136 0.02151 0.02169 0.02465 0.03306 0.04303 0.05236 0.05518 0.05893 0.09264 0.11758 0.12946 0.13983 0.15013 0.15984 0.16000 0.16003 0.16052 0.16725 0.19749 0.22001 0.22317 0.22460 0.22771 0.24093 0.24529 0.24968 0.25064 0.28067 0.29510 0.33943 0.34114 0.34293 0.34430 0.35116 0.35172 0.35215 0.35313 0.35476 0.35673 0.38821 0.39960 0.40164 0.41597 0.44208 0.45347 0.45756 0.46307 0.46896 0.48148 0.51521 0.52291 0.53151 0.82691 RFO step: Lambda=-1.76058974D-07. 1 2 3 0.00199371 0.00000210 0.00000000 0.00000144 0.00000013 0.00000013 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 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 D56 D57 D58 D59 D60 2.76452 1.87543 2.41290 2.67547 2.69049 2.68048 2.78211 2.84376 2.62672 2.70268 2.67280 2.65203 2.94252 2.08733 2.09305 2.05371 2.67128 2.07003 2.67396 2.06530 2.08283 2.09903 2.68676 2.06974 2.06953 1.90132 2.11879 2.25201 1.91237 1.97462 2.19896 1.87431 2.20867 1.87919 2.32609 2.07790 1.86008 2.27050 2.15261 1.95553 1.92658 1.92518 1.88244 1.89409 1.87772 1.89880 2.09848 2.28523 2.06795 2.11300 2.10222 2.03561 2.12192 2.12566 1.95801 1.82856 1.94083 1.91312 1.92185 1.89849 2.11510 2.08810 2.07999 2.11720 2.08207 2.08391 -1.03863 -3.11284 1.12237 -3.14083 0.00722 -3.13392 0.00476 0.00235 3.14103 3.12950 0.02327 -0.00624 -3.11248 -3.09679 0.04973 -0.00597 3.14054 1.42662 -2.75828 -0.68550 -1.65465 0.44364 2.51642 0.00741 3.10857 3.09786 -0.08416 0.00217 -3.13676 3.13967 0.00074 3.13574 0.00011 -0.00048 -3.13612 -3.13942 0.00124 -0.00117 3.13949 1.15082 -3.10865 -1.02073 -0.97299 1.05072 3.13864 -3.00238 -0.97867 1.10925 0.00074 -3.14032 3.13642 -0.00465 0.00140 3.14121 -3.13926 0.00055 -0.00124 -3.14105 3.13983 0.00002 0.00013 -0.00001 -0.00008 -0.00006 0.00004 -0.00008 -0.00002 -0.00003 -0.00007 -0.00008 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -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 0.00029 0.00004 -0.00015 0.00035 0.00026 -0.00002 0.00018 0.00007 -0.00021 0.00001 -0.00012 -0.00008 0.00003 -0.00006 -0.00002 0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00004 -0.00007 -0.00008 -0.00001 -0.00001 -0.00044 -0.00054 0.00057 -0.00003 -0.00012 -0.00014 0.00008 0.00005 -0.00006 0.00000 0.00007 -0.00003 0.00006 -0.00003 -0.00026 0.00006 0.00001 0.00001 -0.00002 0.00022 0.00004 -0.00014 0.00011 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00022 -0.00031 0.00000 0.00023 0.00011 0.00018 -0.00001 0.00013 -0.00013 0.00002 0.00005 -0.00007 -0.00131 -0.00129 -0.00133 -0.00014 0.00004 0.00011 0.00003 -0.00004 -0.00012 -0.00011 -0.00050 0.00006 -0.00033 0.00020 0.00028 0.00003 0.00010 -0.00168 -0.00180 -0.00148 -0.00147 -0.00159 -0.00128 -0.00005 0.00039 -0.00023 0.00020 0.00001 0.00008 -0.00006 0.00002 -0.00006 0.00005 0.00003 0.00014 0.00003 0.00003 -0.00006 -0.00006 0.00098 0.00062 0.00106 0.00106 0.00070 0.00114 0.00081 0.00045 0.00089 -0.00003 -0.00003 -0.00014 -0.00014 0.00005 0.00003 0.00006 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00026 -0.00002 -0.00010 -0.00007 -0.00006 -0.00020 -0.00010 -0.00008 0.00000 -0.00010 0.00004 -0.00001 -0.00018 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00008 -0.00003 -0.00001 0.00000 0.00030 0.00004 -0.00004 0.00001 0.00014 -0.00010 -0.00005 0.00014 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00003 -0.00018 0.00018 -0.00001 0.00003 0.00003 -0.00007 -0.00002 0.00006 -0.00004 -0.00003 0.00005 -0.00002 -0.00031 0.00035 -0.00017 0.00008 0.00003 0.00004 0.00001 -0.00006 0.00005 0.00001 -0.00005 0.00003 -0.00136 -0.00151 -0.00168 0.00023 -0.00012 0.00018 0.00002 0.00047 0.00030 -0.00043 -0.00019 -0.00075 -0.00050 -0.00020 0.00006 -0.00042 -0.00015 -0.00161 -0.00181 -0.00183 -0.00134 -0.00155 -0.00157 0.00071 0.00043 0.00048 0.00020 -0.00004 0.00012 -0.00026 -0.00010 -0.00023 -0.00020 0.00006 0.00009 0.00027 0.00016 0.00008 -0.00003 0.00065 0.00095 0.00108 0.00074 0.00104 0.00116 0.00075 0.00105 0.00118 0.00001 0.00005 -0.00002 0.00002 0.00000 -0.00007 0.00010 0.00004 -0.00004 0.00003 -0.00008 -0.00001 0.00055 0.00002 -0.00025 0.00028 0.00021 -0.00021 0.00009 -0.00001 -0.00021 -0.00009 -0.00009 -0.00009 -0.00015 -0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00015 -0.00012 -0.00001 -0.00001 -0.00015 -0.00050 0.00052 -0.00002 0.00002 -0.00024 0.00003 0.00019 -0.00005 -0.00001 0.00006 -0.00004 0.00004 0.00000 -0.00023 0.00008 -0.00002 -0.00017 0.00016 0.00021 0.00007 -0.00011 0.00004 -0.00005 0.00009 -0.00004 -0.00004 0.00003 0.00001 -0.00053 0.00004 -0.00017 0.00032 0.00014 0.00022 0.00000 0.00008 -0.00007 0.00004 0.00000 -0.00004 -0.00267 -0.00280 -0.00300 0.00009 -0.00008 0.00029 0.00004 0.00043 0.00018 -0.00054 -0.00069 -0.00069 -0.00083 0.00000 0.00034 -0.00039 -0.00004 -0.00328 -0.00360 -0.00331 -0.00281 -0.00313 -0.00284 0.00065 0.00081 0.00025 0.00041 -0.00003 0.00020 -0.00031 -0.00009 -0.00029 -0.00015 0.00009 0.00023 0.00030 0.00019 0.00002 -0.00009 0.00163 0.00157 0.00214 0.00180 0.00174 0.00231 0.00157 0.00151 0.00207 -0.00002 0.00002 -0.00016 -0.00012 0.00005 -0.00004 0.00016 0.00007 -0.00005 0.00004 -0.00009 0.00000 2.76507 1.87545 2.41265 2.67575 2.69070 2.68027 2.78220 2.84375 2.62651 2.70259 2.67271 2.65195 2.94237 2.08726 2.09304 2.05372 2.67129 2.07001 2.67396 2.06527 2.08280 2.09888 2.68665 2.06972 2.06952 1.90117 2.11829 2.25253 1.91235 1.97464 2.19872 1.87434 2.20886 1.87914 2.32607 2.07796 1.86004 2.27053 2.15261 1.95529 1.92666 1.92516 1.88226 1.89425 1.87793 1.89887 2.09837 2.28527 2.06790 2.11309 2.10218 2.03557 2.12195 2.12566 1.95748 1.82861 1.94065 1.91344 1.92199 1.89871 2.11509 2.08818 2.07992 2.11724 2.08207 2.08388 -1.04130 -3.11564 1.11936 -3.14074 0.00715 -3.13363 0.00480 0.00278 3.14121 3.12896 0.02258 -0.00693 -3.11331 -3.09679 0.05007 -0.00636 3.14050 1.42334 -2.76188 -0.68881 -1.65746 0.44051 2.51358 0.00807 3.10938 3.09811 -0.08376 0.00215 -3.13656 3.13935 0.00065 3.13545 -0.00004 -0.00040 -3.13589 -3.13912 0.00143 -0.00115 3.13940 1.15246 -3.10708 -1.01860 -0.97118 1.05246 3.14095 -3.00081 -0.97717 1.11131 0.00072 -3.14030 3.13626 -0.00476 0.00145 3.14117 -3.13910 0.00062 -0.00129 -3.14101 3.13974 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000025 0.006828 0.001994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.139933e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 12 24 4 4 7 9 6 8 9 7 10 11 12 15 16 17 13 18 14 19 20 21 14 22 23 1.4629 0.9924 1.2768 1.4158 1.4237 1.4184 1.4722 1.5049 1.39 1.4302 1.4144 1.4034 1.5571 1.1046 1.1076 1.0868 1.4136 1.0954 1.415 1.0929 1.1022 1.1108 1.4218 1.0953 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 A41 12 4 4 7 2 6 6 8 5 5 7 3 3 6 5 5 5 12 12 15 3 3 5 6 6 13 7 7 14 1 1 1 8 8 20 10 10 14 11 11 13 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 24 7 9 9 3 8 9 9 7 10 10 6 11 11 12 15 16 15 16 16 5 17 17 13 18 18 14 19 19 8 20 21 20 21 21 14 22 22 13 23 23 108.9375 121.3979 129.0306 109.5707 113.1371 125.9911 107.3902 126.5477 107.6695 133.2751 119.0549 106.5746 130.0899 123.3353 112.0435 110.3852 110.3046 107.8556 108.5232 107.5856 108.7933 120.2338 130.9341 118.485 121.0659 120.4482 116.632 121.5768 121.7912 112.1856 104.769 111.2011 109.6138 110.114 108.7753 121.186 119.6393 119.1747 121.3067 119.2939 119.3993 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D56 D57 D58 D59 24 24 24 7 9 4 4 9 9 4 4 7 7 8 8 9 9 6 6 6 9 9 9 6 6 8 8 5 5 10 10 5 5 7 7 3 3 6 6 5 5 5 15 15 15 16 16 16 6 6 18 18 7 7 19 19 10 10 22 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 12 12 12 4 4 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 20 21 2 2 6 11 6 11 5 17 5 17 7 10 7 10 12 15 16 12 15 16 3 17 3 17 3 11 3 11 13 18 13 18 14 19 14 19 1 20 21 1 20 21 1 20 21 14 22 14 22 13 23 13 23 11 23 11 -59.5093 -178.3524 64.3069 -179.9562 0.4139 -179.5605 0.2729 0.1344 179.9677 179.3074 1.333 -0.3574 -178.3317 -177.4327 2.8493 -0.342 179.94 81.7393 -158.0376 -39.2761 -94.8042 25.4189 144.1804 0.4246 178.1079 177.4945 -4.8222 0.1245 -179.7229 179.8896 0.0423 179.6649 0.0062 -0.0277 -179.6864 -179.8758 0.0708 -0.067 179.8796 65.9374 -178.1128 -58.4838 -55.748 60.2019 179.8309 -172.0237 -56.0739 63.5551 0.0427 -179.9271 179.7035 -0.2662 0.08 179.9778 -179.8664 0.0314 -0.071 -179.9687 179.8989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:13,14,10,11,8,12,9,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NN2C3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:;;s2s3;;s5;s3s6;s5;s3s5;s6;s7;s1s8;s10;s11s13;s8;s8;s9;s10;s11;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379067 0.000000 4.369565 2.289708 0.000000 5.387521 1.252219 1.450842 0.000000 2.943203 4.098732 2.219652 3.618592 0.000000 4.030870 4.495901 2.230935 3.640595 1.423003 0.000000 4.768076 3.586484 1.376652 2.516088 2.267586 1.396651 0.000000 2.415953 5.271070 3.651462 4.987568 1.476956 2.589944 3.703352 0.000000 3.264213 2.759856 1.369000 2.491520 1.375842 2.260383 2.251606 2.539621 0.000000 4.850362 5.846141 3.557581 4.892903 2.608611 1.409094 2.414600 3.288526 3.655212 0.000000 6.033663 4.361183 2.518375 3.128909 3.611944 2.453294 1.399445 4.988155 3.621636 2.830541 0.000000 1.421899 5.969410 4.484823 5.749962 2.522378 3.454475 4.534835 1.535851 3.409168 3.969748 5.752798 0.000000 6.084424 6.347093 4.121521 5.227463 3.812661 2.422580 2.764036 4.667025 4.612648 1.399638 2.429890 5.298749 0.000000 6.582801 5.726836 3.722874 4.509908 4.194035 2.800364 2.391971 5.355828 4.597111 2.428359 1.397726 6.048849 1.393493 0.000000 2.654881 5.207985 3.977917 5.155703 2.104270 3.404113 4.323760 1.097940 2.697218 4.243852 5.671913 2.154076 5.594735 6.184330 0.000000 3.352774 6.102382 4.295967 5.693308 2.121493 2.772271 4.061443 1.096342 3.363433 3.034660 5.196924 2.157421 4.415178 5.313941 1.757461 0.000000 3.222349 2.523802 2.147837 2.769616 2.233006 3.324237 3.275271 2.960616 1.082650 4.701305 4.600049 3.689401 5.694326 5.650983 2.745050 3.905123 0.000000 4.796349 6.664510 4.408420 5.808848 2.961128 2.177494 3.408590 3.129789 4.224131 1.086357 3.916764 3.673002 2.156733 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4.752881 3.731052 4.681399 2.695742 3.609465 4.142582 2.682097 2.828690 4.520151 5.346809 1.951944 5.630049 5.973919 3.086711 3.660513 2.906273 4.658867 6.000930 2.836198 2.225500 6.452906 6.980247 0.000000 0.7998426 0.6420141 0.3813001 -9.95093 -9.94419 -9.92908 -9.92480 -9.92361 -9.92258 -9.91807 -9.91704 -9.91010 -1.08523 -0.95236 -0.94948 -0.80330 -0.77207 -0.71498 -0.69901 -0.68652 -0.63566 -0.59440 -0.58073 -0.54118 -0.52797 -0.48084 -0.47453 -0.46317 -0.44801 -0.44550 -0.43107 -0.41695 -0.40717 -0.39889 -0.38685 -0.37585 -0.36437 -0.35168 -0.34883 -0.32975 -0.32217 -0.31785 -0.27958 -0.27133 -0.23295 -0.22607 -0.21228 -0.21070 -0.13533 -0.06568 -0.02412 0.00833 0.04542 0.06021 0.08433 0.09540 0.10133 0.11255 0.11870 0.12033 0.12970 0.13544 0.14280 0.15153 0.16026 0.16139 0.17806 0.18296 0.19563 0.21918 0.22452 0.24269 0.24964 0.25321 0.26157 0.26320 0.27724 0.29991 0.30523 0.31202 0.32835 0.33465 0.34214 0.35072 0.35472 0.36303 0.37129 0.37270 0.37602 0.39154 0.39895 0.40714 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -18.81914 -18.76100 -14.13740 -14.09131 -9.95773 -9.95093 -9.94419 -9.92908 -9.92480 -9.92361 -9.92258 -9.91807 -9.91704 -9.91010 -1.08523 -0.95236 -0.94948 -0.80330 -0.77207 -0.71498 -0.69901 -0.68652 -0.63566 -0.59440 -0.58073 -0.54118 -0.52797 -0.48084 -0.47453 -0.46317 -0.44801 -0.44550 -0.43107 -0.41695 -0.40717 -0.39889 -0.38685 -0.37585 -0.36437 -0.35168 -0.34883 -0.32975 -0.32217 -0.31785 -0.27958 -0.27133 -0.23295 -0.22607 -0.21228 -0.21070 -0.13533 -0.06568 -0.02412 0.00833 0.04542 0.06021 0.08433 0.09540 0.10133 0.11255 0.11870 0.12033 0.12970 0.13544 0.14280 0.15153 0.16026 0.16139 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4.743138 2.712772 3.649508 4.196738 2.686562 2.835333 4.561563 5.406788 2.016785 5.678467 6.031749 2.981135 3.708387 2.950290 4.702608 6.058631 2.878435 2.427416 6.512740 7.046510 0.000000 0.7795052 0.6219611 0.3742038 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5088 LenP2D= 17681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.49D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.789668616160 -645.198582532555 0.591086083605 -645.633958585061 -0.435376052506 -645.019505105330 0.614453479731 -646.066120352280 -1.046615246950 -646.060173234386 0.005947117894 -646.090699981047 -0.030526746661 -646.099272901193 -0.008572920146 -646.099610947304 -0.000338046111 -646.099677555870 -0.000066608566 -646.099681678733 -0.000004122863 -646.099708439021 -0.000026760288 -646.099706979735 0.000001459287 -646.099708770933 -0.000001791198 -646.099708875992 -0.000000105059 -646.099708925191 -0.000000049199 -646.099708949722 -0.000000024532 -646.099708950388 -0.000000000666 -646.099708950423 -0.000000000035 -646.099708950433 -0.000000000010 -646.099708950 20 6.440111822314e+02 -3.206588609984e+03 1.066916649958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.29246044e-01 1.61522753e+00 1.53012993e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.025559397 -0.013323967 -0.009079471 -0.018377214 -0.003590058 0.003889902 -0.005323076 -0.053091965 -0.002786196 0.035452034 0.014769034 -0.006948317 -0.023705197 0.002490272 0.006836472 0.010284281 0.026494957 -0.001062609 0.040904182 -0.000533213 -0.010013650 -0.004323337 0.008285238 0.011673386 -0.028622685 0.000238978 0.004602948 -0.006883819 0.004172911 0.001613504 0.001850394 -0.010079133 -0.001038719 0.004948864 0.008436094 0.006288646 -0.007226753 0.015096088 0.002803870 0.013886592 -0.007464298 -0.003873413 -0.005956250 -0.001075675 0.000881385 0.001967658 0.006691817 0.004053644 -0.000931661 -0.002441621 0.001179410 -0.004254191 0.004660886 0.001579060 0.002287930 -0.005523566 -0.000874177 -0.005405564 0.000690206 0.001349198 0.007272513 0.010645939 -0.001352349 0.002204934 0.005359229 -0.000124914 0.005409581 0.000192856 -0.001252625 0.010100181 -0.011101009 -0.008344986 0.053091965 0.012653154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -646.114045049250 -646.114104095553 -0.000059046303 -646.114092922763 0.000011172790 -646.114105198204 -0.000012275441 -646.114175284195 -0.000070085991 -646.114174877085 0.000000407111 -646.114175445581 -0.000000568496 -646.114175468476 -0.000000022895 -646.114175566601 -0.000000098125 -646.114175571012 -0.000000004411 -646.114175571167 -0.000000000155 -646.114175571150 0.000000000016 -646.114175571172 -0.000000000022 -646.114175571 13 6.431239331383e+02 -3.182171453438e+03 1.055227021711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -18.808246 -18.764781 -14.135990 -14.098368 -9.966672 -9.957227 -9.956984 -9.944918 -9.936510 -9.930971 -9.930223 -9.926968 -9.925277 -9.923387 -1.068869 -0.933562 -0.930062 -0.799630 -0.770270 -0.713034 -0.699226 -0.685387 -0.632462 -0.589974 -0.578349 -0.543617 -0.525883 -0.475446 -0.469541 -0.457789 -0.447053 -0.439848 -0.428777 -0.414519 -0.411204 -0.400998 -0.381982 -0.368006 -0.358384 -0.351606 -0.348083 -0.331273 -0.320627 -0.317213 -0.285047 -0.271235 -0.232910 -0.228609 -0.215837 -0.211424 -0.135119 -0.070770 -0.035556 -0.002970 0.039636 0.068633 0.080479 0.086384 0.089123 0.099628 0.109146 0.113632 0.120777 0.125615 0.133611 0.140685 0.148837 0.152936 0.162445 0.172447 0.185349 0.206590 0.213983 0.230571 0.245292 0.250471 0.255459 0.260194 0.266157 0.290418 0.302902 0.307129 0.317560 0.328183 0.336566 0.340325 0.343288 0.348780 0.354584 0.360317 0.365563 0.385697 0.386951 0.393302 0.404071 0.419449 0.428844 0.441554 0.457676 0.460254 0.471274 0.484456 0.500853 0.527991 0.534806 0.543884 0.569015 0.585591 0.593221 0.608682 0.627787 0.652159 0.659201 0.674954 0.688346 0.715635 0.732295 0.765080 0.783109 0.836236 0.862760 0.880577 0.892597 0.914043 0.938136 0.941605 0.962631 0.986663 0.995045 1.007516 1.040149 1.081584 1.102481 1.116548 1.123625 1.139711 1.165598 1.184008 1.238511 1.278775 1.323482 1.340954 1.433113 1.449975 1.583764 1.637324 22.271289 22.477748 22.518262 22.556165 22.565183 22.620033 22.639838 22.661357 22.717738 22.768697 31.307987 31.467205 41.449790 41.478262 29.116968 29.118930 22.049188 22.042944 15.953041 15.960255 15.954386 15.954581 15.952453 15.954778 15.954917 15.956368 15.956161 15.956199 2.485339 2.443285 2.122910 1.703471 1.634477 1.738806 1.646643 1.711333 1.925504 1.582439 1.612853 1.666018 1.329934 2.059888 1.433283 1.546710 1.230477 1.411762 1.678266 1.242551 1.304023 1.400967 1.355948 1.436117 1.701964 1.324151 1.647150 1.560410 1.491700 1.346356 1.909687 1.408390 1.434671 1.976696 1.604864 2.571753 2.291113 1.461979 1.629234 1.715578 1.526934 1.869117 2.066878 1.419390 1.571770 1.977192 1.336527 1.390635 1.583978 1.145790 1.374508 1.350909 1.998479 1.444620 1.816204 1.224706 1.557779 1.551262 1.250729 1.378250 1.248530 1.370721 1.389129 1.504525 1.807313 1.500142 1.483446 1.511172 1.902875 1.836288 1.931343 2.061809 1.901841 1.839838 1.855300 1.689380 1.666517 2.181688 1.959428 2.154989 1.704579 1.719535 1.930048 2.552836 1.813857 2.477518 1.925528 2.007973 1.732690 2.382811 1.957410 1.807205 2.163045 2.616511 2.506508 2.856399 2.172399 2.480085 2.715387 2.532848 2.475522 2.495969 2.222164 2.504779 2.572729 2.579158 2.821111 2.734936 2.910458 2.985808 2.866136 2.807780 2.892744 2.957847 2.852663 2.753415 2.847680 2.741381 2.865321 2.819604 2.758815 2.792075 2.755063 2.647951 3.324846 2.793787 2.974501 2.992340 3.744373 3.145461 4.935823 4.803863 57.409652 57.408391 57.398946 57.406460 57.408373 57.398142 57.395367 57.399360 57.390274 57.382052 80.077432 80.071302 105.848321 105.851329 6.431239331383D+02 PT1890.500S Thu Jul 6 01:03:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.427655 -0.194003 -0.187799 0.065114 0.345799 0.121566 0.280826 -0.534367 -0.454531 -0.408340 -0.356880 -0.349294 -0.244892 -0.207073 0.241208 0.209285 0.327409 0.242657 0.269036 0.230725 0.203033 0.236127 0.238274 0.353775 0.00000 -9.95723 -9.95698 -9.94492 -9.93651 -9.93097 -9.93022 -9.92697 -9.92528 -9.92339 -1.06887 -0.93356 -0.93006 -0.79963 -0.77027 -0.71303 -0.69923 -0.68539 -0.63246 -0.58997 -0.57835 -0.54362 -0.52588 -0.47545 -0.46954 -0.45779 -0.44705 -0.43985 -0.42878 -0.41452 -0.41120 -0.40100 -0.38198 -0.36801 -0.35838 -0.35161 -0.34808 -0.33127 -0.32063 -0.31721 -0.28505 -0.27123 -0.23291 -0.22861 -0.21584 -0.21142 -0.13512 -0.07077 -0.03556 -0.00297 0.03964 0.06863 0.08048 0.08638 0.08912 0.09963 0.10915 0.11363 0.12078 0.12562 0.13361 0.14068 0.14884 0.15294 0.16245 0.17245 0.18535 0.20659 0.21398 0.23057 0.24529 0.25047 0.25546 0.26019 0.26616 0.29042 0.30290 0.30713 0.31756 0.32818 0.33657 0.34032 0.34329 0.34878 0.35458 0.36032 0.36556 0.38570 0.38695 0.39330 0.40407 0.41945 0.42884 0.44155 0.45768 0.46025 0.47127 0.48446 0.50085 0.52799 0.53481 0.54388 0.56902 0.58559 0.59322 0.60868 0.62779 0.65216 0.65920 0.67495 0.68835 0.71563 0.73230 0.76508 0.78311 0.83624 0.86276 0.88058 0.89260 0.91404 0.93814 0.94161 0.96263 0.98666 0.99505 1.00752 1.04015 1.08158 1.10248 1.11655 1.12362 1.13971 1.16560 1.18401 1.23851 1.27878 1.32348 1.34095 1.43311 1.44998 1.58376 1.63732 22.27129 22.47775 22.51826 22.55616 22.56518 22.62003 22.63984 22.66136 22.71774 22.76870 31.30799 31.46720 41.44979 41.47826 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 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0.13534 -0.04506 0.23769 0.50946 0.24935 0.50895 0.28081 0.50579 0.17343 0.51495 0.24431 0.51093 0.21879 0.51654 0.25661 0.51468 0.28420 0.51506 0.25400 0.51458 0.25129 0.48622 0.16541 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.436940 -0.223829 -0.217891 0.062922 0.342341 0.139735 0.290917 -0.545130 -0.425204 -0.397820 -0.342241 -0.323386 -0.240832 -0.207260 0.241187 0.210240 0.320784 0.240739 0.270282 0.226841 0.201115 0.230939 0.234126 0.348362 0.00000 5.37273333e-01 1.64505922e+00 3.87910717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3656 4.1813 0.9860 4.5078 -83.6630 -86.8590 -83.7890 1.7609 -7.9125 1.5658 1.1073 -2.0887 0.9813 1.7609 -7.9125 1.5658 89.5829 69.4823 2.9512 -4.4097 3.9946 20.6312 3.2389 -13.0587 4.4369 -7.4625 -2145.3732 -1720.7375 -236.4281 57.5396 -148.2087 66.4448 8.6593 3.3864 16.2148 -532.7367 -413.1312 -295.2466 14.3431 -3.0360 13.0952 0 -646.1141756 3.687E-9 4.862E-5 0.8232644,-1.5528716,0.7296072,1.3091644,-5.8827553,1.1641246 C01 [X(C10H10N2O2)] 0.5372733 1.6450592 0.3879107 @ -0.000046772 -0.000152475 -0.000004532 0.000047517 0.000057759 -0.000008005 -0.000141319 -0.000114064 0.000051715 -0.000039956 0.000018137 0.000016339 -0.000002495 -0.000078470 0.000037832 0.000026967 -0.000033977 -0.000059150 0.000019386 0.000091891 -0.000013280 0.000000015 0.000003267 0.000003130 0.000079479 0.000088749 -0.000030874 -0.000019299 -0.000013003 0.000006894 -0.000015252 -0.000020596 -0.000005905 0.000081028 0.000190989 0.000091313 0.000028175 -0.000035246 -0.000010484 -0.000033781 0.000029189 0.000006601 -0.000000683 0.000003546 -0.000029512 0.000005460 -0.000012420 0.000007852 0.000000763 -0.000002822 -0.000009828 0.000016156 -0.000003347 -0.000003020 -0.000007107 0.000005415 -0.000001999 0.000009767 0.000006437 -0.000014602 -0.000010473 -0.000048564 0.000009012 0.000004195 -0.000011490 -0.000003948 -0.000004664 -0.000007489 -0.000004346 0.000002892 0.000038583 -0.000031204 180.11919999999992 AuxInfo=1/0/N:13,14,10,11,8,12,9,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NN2C3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:;;s2s3;;s5;s3s6;s5;s3s5;s6;s7;s1s8;s10;s11s13;s8;s8;s9;s10;s11;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000129120 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,10,11,8,12,9,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NN2C3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:;;s2s3;;s5;s3s6;s5;s3s5;s6;s7;s1s8;s10;s11s13;s8;s8;s9;s10;s11;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10288.inp" -scrdir="/scratch/" chk=000129120-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000064 0.039982 0.012370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.007294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 837.7063133413 160 376 160 50 50 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 24 24 24 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,10,11,8,12,9,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NN2C3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:;;s2s3;;s5;s3s6;s5;s3s5;s6;s7;s1s8;s10;s11s13;s8;s8;s9;s10;s11;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.659347 0.000000 4.546772 2.248442 0.000000 5.608955 1.276849 1.415800 0.000000 3.064588 4.151947 2.283518 3.666197 0.000000 4.101601 4.520082 2.287846 3.640592 1.472231 0.000000 4.887335 3.575047 1.423748 2.476260 2.343312 1.430195 0.000000 2.507005 5.380761 3.746056 5.081795 1.504850 2.652535 3.800331 0.000000 3.453982 2.811703 1.418448 2.558476 1.390002 2.307124 2.322069 2.586100 0.000000 4.849359 5.872173 3.623781 4.891559 2.650055 1.414385 2.451678 3.331897 3.703466 0.000000 6.124262 4.328995 2.563212 3.068089 3.693957 2.494185 1.403395 5.090105 3.696444 2.889013 0.000000 1.462919 6.115701 4.556130 5.839402 2.539302 3.425873 4.554176 1.557115 3.479772 3.881459 5.753271 0.000000 6.077639 6.354327 4.184001 5.204681 3.866833 2.430184 2.783145 4.725141 4.671572 1.413582 2.472732 5.212470 0.000000 6.619160 5.711761 3.777714 4.465447 4.266851 2.824492 2.398339 5.441368 4.668214 2.470035 1.414996 6.003101 1.421775 0.000000 2.707561 5.355755 4.105833 5.302645 2.154677 3.516738 4.472506 1.104567 2.759417 4.342678 5.830762 2.167811 5.714176 6.332190 0.000000 3.437169 6.192890 4.394944 5.773554 2.155947 2.858113 4.173751 1.107593 3.404242 3.119571 5.324235 2.178799 4.513919 5.434355 1.784962 0.000000 3.513193 2.603524 2.178416 2.861873 2.256695 3.378716 3.341495 3.024326 1.086776 4.757531 4.668954 3.840501 5.757641 5.721312 2.801990 3.945713 0.000000 4.766505 6.703174 4.478412 5.820315 2.991844 2.190754 3.455573 3.153032 4.265739 1.095413 3.984349 3.563567 2.183468 3.461931 4.195014 2.665160 5.238529 0.000000 6.861543 4.130302 2.896883 2.867143 4.522490 3.485166 2.184095 5.983624 4.234616 3.981892 1.092909 6.649780 3.470722 2.196838 6.633036 6.300208 5.074535 5.077244 0.000000 2.043776 7.082298 5.592742 6.875628 3.482493 4.388184 5.592582 2.188976 4.435993 4.682628 6.783305 1.102184 6.032768 6.945492 2.496424 2.481417 4.675724 4.156382 7.708146 0.000000 2.132891 6.442881 4.662263 5.971445 2.789601 3.186918 4.357534 2.201809 3.863504 3.324428 5.373005 1.110759 4.542851 5.421968 3.094295 2.542381 4.447341 2.956897 6.318783 1.799075 0.000000 6.821602 7.447762 5.278101 6.288503 4.799837 3.425537 3.878195 5.465063 5.711536 2.174655 3.453927 5.845080 1.095257 2.176977 6.487984 5.097762 6.793736 2.510354 4.364147 6.551891 5.072015 0.000000 7.653315 6.469486 4.708960 5.195811 5.360250 3.919454 3.396815 6.528556 5.705383 3.453082 2.172096 7.049897 2.179331 1.095148 7.425019 6.483330 6.738216 4.354129 2.526749 7.980260 6.409215 2.493286 0.000000 0.992436 4.822195 3.768692 4.743138 2.712772 3.649508 4.196738 2.686563 2.835333 4.561564 5.406788 2.016786 5.678468 6.031748 2.981135 3.708388 2.950290 4.702608 6.058632 2.878436 2.427417 6.512740 7.046509 0.000000 C10H10N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,10,11,8,12,9,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NN2C3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:;;s2s3;;s5;s3s6;s5;s3s5;s6;s7;s1s8;s10;s11s13;s8;s8;s9;s10;s11;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7795052 0.6219611 0.3742038 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= 5460 NPrTT= 28290 LenC2= 5088 LenP2D= 17681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.49D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.823350851629 -645.171843677394 0.651507174235 -645.483938322936 -0.312094645542 -644.254719091483 1.229219231453 -646.027998782821 -1.773279691338 -646.017347657961 0.010651124860 -646.098623622360 -0.081275964399 -646.113384194534 -0.014760572174 -646.113838519264 -0.000454324730 -646.114165767064 -0.000327247801 -646.114198094706 -0.000032327642 -646.114214129441 -0.000016034735 -646.114215598864 -0.000001469423 -646.114142828355 0.000072770509 -646.114142882401 -0.000000054046 -646.114142798640 0.000000083761 -646.114142977123 -0.000000178484 -646.114143010506 -0.000000033383 -646.114143011508 -0.000000001002 -646.114143011616 -0.000000000108 -646.114143011653 -0.000000000037 -646.114143011653 0.000000000000 -646.114143012 22 6.431241355583e+02 -3.182171826773e+03 1.055227234862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 9.59D+02 2.20D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 4.51D+02 3.81D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 2.57D+00 1.39D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 1.47D-03 3.44D-03. 53 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 2.25D-07 4.95D-05. 11 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 1.03D-11 6.56D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 2.05D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 354 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.021 -0.625 189.113 15.447 1.779 67.853 288.597 23.095 519.191 43.289 15.053 110.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1062.600S Thu Jul 6 01:09:05 2017 -18.80825 -18.76478 -14.13599 -14.09837 -9.96667 -9.95722 -9.95698 -9.94491 -9.93651 -9.93096 -9.93021 -9.92696 -9.92527 -9.92338 -1.06887 -0.93356 -0.93006 -0.79963 -0.77027 -0.71303 -0.69922 -0.68539 -0.63246 -0.58997 -0.57835 -0.54361 -0.52588 -0.47545 -0.46954 -0.45779 -0.44705 -0.43985 -0.42878 -0.41451 -0.41120 -0.40100 -0.38198 -0.36800 -0.35838 -0.35160 -0.34808 -0.33127 -0.32062 -0.31720 -0.28505 -0.27123 -0.23291 -0.22861 -0.21584 -0.21142 -0.13512 -0.07077 -0.03555 -0.00297 0.03965 0.06864 0.08048 0.08640 0.08913 0.09963 0.10915 0.11364 0.12078 0.12562 0.13361 0.14069 0.14884 0.15294 0.16245 0.17244 0.18536 0.20658 0.21400 0.23057 0.24532 0.25050 0.25551 0.26023 0.26622 0.29044 0.30293 0.30712 0.31753 0.32817 0.33657 0.34033 0.34329 0.34878 0.35461 0.36031 0.36559 0.38573 0.38696 0.39329 0.40402 0.41948 0.42886 0.44157 0.45770 0.46024 0.47127 0.48446 0.50092 0.52801 0.53480 0.54384 0.56902 0.58559 0.59321 0.60868 0.62778 0.65213 0.65921 0.67497 0.68836 0.71564 0.73229 0.76508 0.78312 0.83626 0.86277 0.88059 0.89261 0.91405 0.93819 0.94161 0.96264 0.98668 0.99505 1.00752 1.04020 1.08158 1.10250 1.11655 1.12364 1.13970 1.16560 1.18402 1.23849 1.27878 1.32348 1.34096 1.43309 1.44996 1.58376 1.63733 22.27130 22.47776 22.51828 22.55618 22.56519 22.62004 22.63985 22.66137 22.71775 22.76870 31.30798 31.46721 41.44979 41.47826 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.436976 -0.223828 -0.217785 0.062903 0.342409 0.140008 0.290705 -0.545169 -0.425256 -0.397983 -0.342176 -0.323255 -0.240852 -0.207261 0.241165 0.210228 0.320783 0.240766 0.270261 0.226817 0.201077 0.230945 0.234122 0.348352 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 O O N N C C C C C C C C C C -0.088624 -0.223828 -0.217785 0.062903 0.342409 0.140008 0.290705 -0.093777 -0.104473 -0.157217 -0.071915 0.104639 -0.009907 0.026861 0.00000 1.94063046e-01 -1.71517892e+00 -4.06767652e-01 1.54020725e+02 -6.24638177e-01 1.89112741e+02 1.54473651e+01 1.77941555e+00 6.78525346e+01 -11.5377 -0.0010 -0.0008 -0.0005 3.2319 6.8135 32.3684 64.2847 102.3263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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