Gaussian 09 GINC-KIMIK2028 CBGUSER 000242832 EM64L-G09RevD.01 16-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 161.08950319999997 0 1 AuxInfo=1/0/N:10,6,9,12,8,5,11,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:20FOO1N2C3CC3C3C3CC3C3HHHHHHHH/rB:;;;;s2;s2s3s5;s5;s5;s6;s1s4s8;s4s9;s6;s6;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31942.inp" -scrdir="/scratch/" chk=000242832.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 000242832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 10 12 11 6 7 7 11 12 7 8 9 10 13 14 11 15 12 16 17 18 19 20 1.328 1.4758 1.3687 1.2099 1.3565 1.3595 1.4951 1.3977 1.4024 1.5118 1.1037 1.1037 1.4052 1.0929 1.4047 1.0932 1.0974 1.0992 1.0992 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 7 7 8 2 2 2 10 10 13 2 2 3 5 5 11 5 5 12 6 6 6 17 17 18 1 1 4 4 4 9 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 12 8 9 9 10 13 14 13 14 14 3 5 5 11 15 15 12 16 16 17 18 19 18 19 19 4 8 8 9 20 20 116.6323 116.5524 121.4443 118.2831 120.2726 103.5588 107.4983 107.4986 113.8343 113.8341 110.0307 122.1294 110.4503 127.4204 116.1656 121.3451 122.4893 118.7419 120.252 121.0061 111.1467 111.5776 111.5778 107.817 107.8169 106.6842 114.7026 119.7259 125.5715 122.696 115.84 121.464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 12 12 11 11 8 8 9 9 7 7 9 9 7 7 8 8 2 2 2 13 13 13 14 14 14 5 5 15 15 5 5 16 16 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 7 7 11 11 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 10 13 14 3 5 1 8 9 20 2 3 2 3 11 15 11 15 12 16 12 16 17 18 19 17 18 19 17 18 19 1 4 1 4 4 20 4 20 179.9973 -59.2138 59.2083 0.0013 179.996 -179.9992 0.0 -0.0003 -179.9995 -0.0255 179.9689 179.9751 -0.0305 -179.9998 0.0013 -0.0004 -179.9993 179.9995 0.0004 0.0001 -179.999 -179.9986 -59.6165 59.6191 63.5989 -176.0189 -56.7833 -63.5959 56.7862 176.0219 179.9995 0.0004 -0.0016 179.9993 0.0003 179.9994 179.9994 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3622 LenP2D= 12692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.50D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00610 0.00690 0.00830 0.01694 0.02041 0.02050 0.02072 0.02075 0.02089 0.02105 0.02112 0.02198 0.05335 0.05379 0.05526 0.05774 0.05857 0.10944 0.12726 0.13497 0.15266 0.16000 0.16002 0.16047 0.16133 0.16821 0.21929 0.22836 0.23707 0.24297 0.24883 0.25184 0.26025 0.26985 0.31301 0.31475 0.33240 0.33276 0.33737 0.33775 0.33909 0.34056 0.34431 0.34460 0.35291 0.37285 0.41004 0.43942 0.45082 0.46156 0.49540 0.53132 0.55040 0.89509 RFO step: Lambda=-1.61962220D-06. 1 2 3 0.00156064 0.00000211 0.00000000 0.00000120 0.00000091 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.65309 2.83202 2.62595 2.37176 2.52496 2.58785 2.83127 2.67289 2.68290 2.87939 2.08784 2.08784 2.66181 2.06157 2.66303 2.06549 2.08825 2.08469 2.08469 2.06754 2.02537 2.03671 2.13103 2.07058 2.08157 1.86384 1.88442 1.88445 1.96909 1.96908 1.88938 2.15850 1.95247 2.17221 2.02986 2.12544 2.12788 2.07078 2.09060 2.12181 1.91191 1.93872 1.93871 1.88951 1.88951 1.89414 2.02413 2.05459 2.20447 2.14298 2.02223 2.11798 -3.14159 -1.01955 1.01955 -0.00207 -3.13949 3.14159 0.00002 -0.00001 3.14158 -0.00208 -3.13947 3.13955 0.00217 -3.14149 0.00005 0.00007 -3.14159 3.14150 -0.00004 -0.00006 3.14159 3.14157 -1.05507 1.05503 1.07403 -3.12261 -1.01252 -1.07403 1.01251 3.12261 3.14157 -0.00005 0.00004 -3.14158 0.00003 -3.14156 3.14156 -0.00003 -0.00046 0.00011 0.00017 -0.00008 0.00023 -0.00005 0.00042 -0.00001 0.00012 0.00013 0.00001 0.00001 -0.00003 0.00004 0.00004 -0.00001 0.00003 0.00005 0.00005 0.00000 -0.00003 0.00001 0.00009 -0.00005 -0.00004 0.00012 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 0.00004 0.00006 -0.00010 0.00010 -0.00004 -0.00006 -0.00001 0.00002 -0.00001 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00007 -0.00009 0.00003 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00012 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00012 0.00012 -0.00013 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00158 -0.00020 0.00071 0.00006 0.00089 -0.00048 0.00044 0.00014 -0.00008 0.00022 0.00007 0.00007 -0.00017 0.00011 0.00039 -0.00003 0.00003 0.00012 0.00012 0.00002 -0.00042 0.00007 0.00010 0.00002 -0.00012 0.00030 0.00033 0.00029 -0.00026 -0.00025 -0.00035 0.00028 -0.00019 -0.00009 0.00064 -0.00046 -0.00018 -0.00031 0.00040 -0.00009 -0.00021 -0.00009 -0.00008 0.00011 0.00011 0.00016 -0.00011 0.00082 -0.00071 0.00043 -0.00006 -0.00037 -0.00001 0.00004 -0.00004 0.00201 -0.00203 0.00001 -0.00002 0.00001 0.00001 0.00202 -0.00205 0.00198 -0.00209 -0.00010 -0.00005 -0.00006 -0.00001 0.00010 0.00004 0.00006 0.00000 0.00002 -0.00002 0.00006 -0.00042 -0.00047 -0.00038 0.00043 0.00039 0.00047 0.00002 0.00005 -0.00004 -0.00001 -0.00003 -0.00003 0.00003 0.00003 -0.00009 0.00029 -0.00023 -0.00032 -0.00005 0.00016 0.00081 -0.00019 0.00019 0.00019 -0.00002 -0.00002 0.00002 0.00003 -0.00016 0.00000 0.00002 0.00003 0.00003 0.00002 0.00021 -0.00001 0.00023 -0.00018 -0.00006 0.00025 -0.00009 -0.00009 -0.00002 -0.00002 -0.00004 -0.00014 0.00027 -0.00013 -0.00002 0.00013 -0.00011 0.00013 -0.00012 -0.00001 0.00062 -0.00013 -0.00013 -0.00009 -0.00009 -0.00020 0.00007 -0.00016 0.00008 -0.00013 -0.00018 0.00031 0.00000 0.00007 -0.00007 0.00007 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 0.00007 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00022 -0.00004 0.00017 -0.00026 0.00004 0.00026 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00167 0.00009 0.00048 -0.00025 0.00084 -0.00032 0.00124 -0.00004 0.00010 0.00040 0.00005 0.00005 -0.00015 0.00014 0.00022 -0.00003 0.00005 0.00015 0.00015 0.00004 -0.00021 0.00006 0.00033 -0.00015 -0.00018 0.00055 0.00024 0.00021 -0.00028 -0.00027 -0.00039 0.00014 0.00008 -0.00022 0.00062 -0.00033 -0.00029 -0.00018 0.00028 -0.00010 0.00042 -0.00021 -0.00021 0.00003 0.00003 -0.00005 -0.00003 0.00067 -0.00063 0.00030 -0.00025 -0.00006 -0.00001 0.00010 -0.00012 0.00207 -0.00210 0.00001 -0.00002 0.00001 0.00001 0.00209 -0.00213 0.00205 -0.00217 -0.00011 -0.00005 -0.00007 -0.00001 0.00010 0.00004 0.00006 0.00000 0.00002 0.00019 -0.00015 -0.00046 -0.00029 -0.00064 0.00048 0.00065 0.00030 0.00003 0.00005 -0.00003 -0.00001 -0.00003 -0.00003 0.00003 0.00002 2.65142 2.83211 2.62643 2.37150 2.52580 2.58753 2.83252 2.67285 2.68301 2.87979 2.08789 2.08789 2.66166 2.06171 2.66326 2.06546 2.08830 2.08484 2.08484 2.06758 2.02515 2.03677 2.13136 2.07043 2.08140 1.86439 1.88466 1.88466 1.96881 1.96881 1.88899 2.15864 1.95255 2.17200 2.03049 2.12510 2.12760 2.07060 2.09087 2.12171 1.91232 1.93851 1.93851 1.88954 1.88954 1.89409 2.02409 2.05525 2.20384 2.14328 2.02199 2.11792 3.14159 -1.01944 1.01943 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 -0.00001 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -1.05487 1.05488 1.07356 -3.12291 -1.01316 -1.07356 1.01316 3.12291 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000462 0.000089 0.005465 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.979231e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 10 12 11 6 7 7 11 12 7 8 9 10 13 14 11 15 12 16 17 18 19 20 1.404 1.4986 1.3896 1.2551 1.3362 1.3694 1.4982 1.4144 1.4197 1.5237 1.1048 1.1048 1.4086 1.0909 1.4092 1.093 1.1051 1.1032 1.1032 1.0941 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = 0.0001|-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 6 11 7 7 8 2 2 2 10 10 13 2 2 3 5 5 11 5 5 12 6 6 6 17 17 18 1 1 4 4 4 9 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 12 8 9 9 10 13 14 13 14 14 3 5 5 11 15 15 12 16 16 17 18 19 18 19 19 4 8 8 9 20 20 116.0449 116.6947 122.0989 118.6357 119.2654 106.79 107.9692 107.9711 112.8204 112.82 108.2535 123.6727 111.8682 124.4586 116.3027 121.7786 121.9187 118.6468 119.7823 121.5708 109.5443 111.0804 111.0801 108.2609 108.2608 108.526 115.9739 117.7192 126.3068 122.7836 115.8654 121.351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 7 7 7 6 6 12 12 11 11 8 8 9 9 7 7 9 9 7 7 8 8 2 2 2 13 13 13 14 14 14 5 5 15 15 5 5 16 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 6 6 6 7 7 11 11 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 10 13 14 3 5 1 8 9 20 2 3 2 3 11 15 11 15 12 16 12 16 17 18 19 17 18 19 17 18 19 1 4 1 4 4 20 4 180.0003 -58.4158 58.416 -0.1187 180.1203 179.9997 0.0011 -0.0004 -180.0006 -0.1193 180.1219 -180.117 0.1241 180.006 0.0026 0.0038 180.0003 -180.0055 -0.0023 -0.0033 179.9998 -180.0012 -60.4509 60.4487 61.5371 -178.9125 -58.013 -61.5375 58.0128 178.9124 -180.0014 -0.0028 0.0021 180.0006 0.0016 180.0017 -180.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 161.08950319999997 AuxInfo=1/0/N:10,6,9,12,8,5,11,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:20FOO1N2C3CC3C3C3CC3C3HHHHHHHH/rB:;;;;s2;s2s3s5;s5;s5;s6;s1s4s8;s4s9;s6;s6;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.940481 0.000000 5.991953 2.258051 0.000000 2.260310 4.983911 5.114604 0.000000 3.602735 2.353477 2.428542 2.814721 0.000000 6.370370 1.475762 2.689907 6.442287 3.730266 0.000000 4.884420 1.368727 1.209918 4.309133 1.495132 2.421196 0.000000 2.364052 2.704007 3.660015 2.456077 1.397729 4.177112 2.523771 0.000000 4.051917 3.646332 2.907786 2.425799 1.402393 4.900424 2.487797 2.428301 0.000000 6.572452 2.347212 4.146584 7.131763 4.675251 1.511767 3.636599 4.700934 5.993185 0.000000 1.327955 4.107637 4.805818 1.356455 2.379192 5.581788 3.776310 1.405231 2.724816 6.061166 0.000000 3.494955 4.768226 4.308940 1.359493 2.415447 6.130229 3.775853 2.782581 1.404687 7.075510 2.310167 0.000000 6.886129 2.091773 2.644022 6.784058 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0.01404 -0.01804 -0.07631 -0.09615 -0.02992 0.04459 0.04274 -0.11882 0.02492 -0.00797 -0.02517 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13094 0.86132 1.02759 0.90014 1.39118 1.16987 1.38308 0.45772 0.32531 0.48870 1.13234 0.85930 0.94795 0.88993 1.01634 1.17172 1.25266 0.19714 0.33896 0.46780 1.13245 0.85921 0.97346 0.83948 1.27346 1.12146 1.01503 0.38556 0.24701 0.36618 1.15976 0.83035 0.89295 0.72817 1.15255 0.93796 0.83890 0.27051 -0.09698 0.28696 1.17436 0.81390 0.76155 0.42233 0.90298 0.93734 0.77357 -0.05816 -0.21992 0.22741 1.17443 0.81419 0.75344 0.59593 0.65703 0.94519 0.98169 0.02406 0.07624 0.20411 1.17450 0.81387 0.80624 0.17383 0.91511 0.83413 0.75002 0.06627 0.09544 0.15894 1.17430 0.81404 0.74960 0.57184 0.91818 0.95209 0.77434 0.10373 0.14897 0.22334 1.17434 0.81402 0.75248 0.55766 0.91963 0.95764 0.75509 -0.02274 0.15506 0.22183 1.17419 0.81434 0.72687 0.67692 0.92713 0.86801 0.93901 0.20738 0.12272 0.22481 1.17439 0.81410 0.78745 0.24634 0.92655 0.75725 0.83070 0.17048 -0.01063 0.18560 1.17443 0.81419 0.76954 0.49453 0.94813 0.88876 0.74687 0.15746 0.10160 0.21704 0.51312 0.25364 0.51312 0.25364 0.50321 0.20325 0.50801 0.22201 0.51017 0.27186 0.51008 0.25638 0.51008 0.25639 0.51294 0.23610 3.5029 -0.0776 -0.0008 3.5038 -69.4691 -71.3467 -68.4384 12.6294 0.0003 0.0026 0.2823 -1.5953 1.3130 12.6294 0.0003 0.0026 62.3431 -2.6790 0.0331 -19.9947 -11.2337 0.0010 -5.1610 0.6369 0.0027 -0.0003 -2407.2958 -739.1058 -78.7054 64.8758 0.0626 27.3072 -0.0112 0.0661 -0.0292 -536.8018 -415.6148 -133.9411 -0.0022 0.0338 -22.1578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.08950319999997 AuxInfo=1/0/N:10,6,9,12,8,5,11,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:20FOO1N2C3CC3C3C3CC3C3HHHHHHHH/rB:;;;;s2;s2s3s5;s5;s5;s6;s1s4s8;s4s9;s6;s6;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.032001 0.000000 6.084460 2.332417 0.000000 2.323692 5.041095 5.126570 0.000000 3.678518 2.393043 2.438829 2.832932 0.000000 6.491660 1.498638 2.760052 6.515408 3.778894 0.000000 4.954847 1.389594 1.255080 4.330625 1.498246 2.450639 0.000000 2.407247 2.768947 3.707845 2.449110 1.414432 4.266811 2.549027 0.000000 4.136577 3.701254 2.896486 2.439488 1.419732 4.955660 2.509814 2.445325 0.000000 6.803417 2.426279 4.247737 7.309942 4.805988 1.523705 3.718344 4.894897 6.126539 0.000000 1.403956 4.175345 4.836621 1.336153 2.397984 5.673825 3.800845 1.408567 2.732738 6.269149 0.000000 3.572648 4.825524 4.303191 1.369430 2.433073 6.193352 3.798167 2.786778 1.409216 7.229947 2.303181 0.000000 7.009552 2.118539 2.698329 6.851298 4.087522 1.104840 2.699896 4.739268 5.118831 2.201858 6.112958 6.409133 0.000000 7.008160 2.118563 2.696919 6.849148 4.086275 1.104839 2.699926 4.738231 5.116829 2.201853 6.111347 6.406808 1.790537 0.000000 2.657355 2.453489 4.058239 3.423444 2.194546 3.861159 2.806001 1.090938 3.448148 4.174966 2.190689 3.876926 4.452121 4.451882 0.000000 5.229355 4.065617 2.582715 3.428055 2.179880 5.087298 2.705572 3.436234 1.093012 6.422198 3.825625 2.189386 5.110133 5.108092 4.357980 0.000000 7.908200 3.397481 4.888434 8.372281 5.789659 2.160878 4.578387 5.975959 7.055649 1.105056 7.359808 8.222631 2.549875 2.549872 5.278954 7.244637 0.000000 6.527988 2.683253 4.671756 7.221514 4.903267 2.178951 4.000075 4.805900 6.257704 1.103170 6.118008 7.262235 3.116164 2.550251 3.998477 6.653143 1.789442 0.000000 6.529479 2.683230 4.672569 7.223552 4.904304 2.178947 4.000053 4.806920 6.259339 1.103170 6.119615 7.264286 2.550254 3.116158 3.998739 6.654710 1.789441 1.790900 0.000000 4.415536 5.821913 5.000135 2.092765 3.438667 7.132438 4.694234 3.880036 2.187988 8.242805 3.276037 1.094096 7.283406 7.280809 4.969547 2.550703 9.207663 8.299000 8.301277 0.000000 1.6928475 0.5079482 0.3926751 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3604 LenP2D= 12580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.54D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -613.731777725753 -613.695112982913 0.036664742840 -613.871660196271 -0.176547213359 -613.876661375625 -0.005001179354 -613.947250128758 -0.070588753133 -613.949750360258 -0.002500231500 -613.949965664057 -0.000215303799 -613.950037916657 -0.000072252600 -613.950042820935 -0.000004904279 -613.950061291567 -0.000018470632 -613.950061096278 0.000000195289 -613.950061394273 -0.000000297995 -613.950061403346 -0.000000009073 -613.950061415207 -0.000000011861 -613.950061416177 -0.000000000970 -613.950061416218 -0.000000000041 -613.950061416231 -0.000000000013 -613.950061416 17 6.117134419911e+02 -2.772414149880e+03 8.796208994742e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37814387e+00 -3.05460597e-02 -3.10900210e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.017100406 0.051787833 0.000013102 -0.003077745 0.016941737 -0.000005772 0.019500123 -0.066177392 0.000007495 0.004609663 0.008041681 0.000002529 0.010013515 -0.008259591 -0.000004905 -0.001224863 0.001883995 -0.000000574 -0.024677693 0.047484522 0.000002700 -0.003516277 0.010924010 0.000000282 -0.004098673 -0.011748928 -0.000000840 0.007232730 0.006853862 -0.000002021 0.006049598 -0.049792271 -0.000011376 -0.005090810 -0.005227813 -0.000003407 0.003684201 -0.001003796 -0.001098556 0.003683640 -0.001003042 0.001099236 -0.001867933 -0.000388306 -0.000000326 0.000695813 0.000121231 0.000000375 0.005125958 -0.000687390 0.000000301 -0.000984396 -0.000710081 -0.003795456 -0.000984452 -0.000707678 0.003796247 0.002028007 0.001667420 0.000000967 0.066177392 0.015389323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.959462215739 -613.959515118613 -0.000052902874 -613.959514895086 0.000000223527 -613.959515550088 -0.000000655002 -613.959515639190 -0.000000089102 -613.959515661490 -0.000000022300 -613.959515662673 -0.000000001182 -613.959515662892 -0.000000000220 -613.959515662900 -0.000000000008 -613.959515662915 -0.000000000015 -613.959515663 10 6.111677219427e+02 -2.753278862859e+03 8.704352913389e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -24.283573 -18.825299 -18.779876 -14.031006 -10.050742 -10.034043 -9.972661 -9.967199 -9.965943 -9.948589 -9.941006 -9.908314 -1.116051 -1.027163 -0.949348 -0.903368 -0.778306 -0.721063 -0.717242 -0.639365 -0.607233 -0.579050 -0.535092 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13101 0.86129 1.02875 0.91321 1.38405 1.14221 1.38601 0.47259 0.35651 0.50341 1.13240 0.85927 0.95081 0.90193 1.01030 1.15392 1.25034 0.20852 0.34497 0.46737 1.13254 0.85914 0.97703 0.86047 1.27794 1.08328 1.01012 0.40818 0.25535 0.37821 1.15973 0.83038 0.89140 0.72121 1.16297 0.93438 0.84002 0.26620 -0.10940 0.28402 1.17440 0.81393 0.76083 0.44209 0.89598 0.92968 0.76960 -0.06999 -0.21156 0.23140 1.17445 0.81420 0.75193 0.60237 0.64881 0.94115 0.98146 0.02712 0.08277 0.19884 1.17459 0.81390 0.80509 0.21914 0.90028 0.81911 0.73695 0.05761 0.08578 0.16979 1.17433 0.81404 0.75195 0.57275 0.91472 0.95050 0.76536 0.09100 0.14993 0.22098 1.17437 0.81403 0.75419 0.56065 0.91574 0.95484 0.74760 -0.01792 0.14871 0.22057 1.17421 0.81437 0.72594 0.68406 0.91653 0.86853 0.93810 0.19373 0.12725 0.22776 1.17445 0.81412 0.78379 0.28311 0.91394 0.74777 0.82635 0.17640 -0.01700 0.18883 1.17444 0.81421 0.76969 0.49665 0.94482 0.88433 0.74907 0.15316 0.10403 0.21916 0.51241 0.25264 0.51240 0.25261 0.50397 0.20340 0.50697 0.21912 0.50666 0.27586 0.50842 0.25889 0.50842 0.25889 0.51407 0.23135 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O N C C C C C C C C H H H H H H H H -0.179039 -0.279826 -0.242273 0.019077 0.263651 -0.223107 0.217766 -0.405563 -0.272794 -0.670486 0.108241 -0.309555 0.234946 0.234990 0.292623 0.273909 0.217481 0.232695 0.232687 0.254578 0.00000 1.50221614e+00 -1.36398906e-01 5.01616820e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8183 -0.3467 0.0013 3.8340 -68.7895 -72.1754 -68.6830 13.8998 -0.0039 0.0033 1.0931 -2.2928 1.1996 13.8998 -0.0039 0.0033 77.7671 -5.9650 -0.0113 -16.8598 -13.4607 -0.0053 -3.4833 0.6931 -0.0144 -0.0206 -2477.0954 -753.0623 -79.1326 70.5148 -0.2002 26.2969 0.0497 -0.0998 -0.0049 -560.2389 -431.4535 -136.3075 0.0376 -0.0012 -23.4875 0 -613.9595157 4.06E-9 1.685E-4 0.8127089,-1.7046178,0.8919089,10.3341338,-0.0028841,0.0024557 C01 [X(C8H8F1N1O2)] 1.5022161 -0.1363989 0.0005016 @ 0.000158532 -0.000430519 0.000000662 -0.000027879 0.000114988 0.000140721 -0.000086206 0.000048314 0.000188698 -0.000130472 -0.000251554 0.000004431 -0.000250873 0.000227533 0.000144688 -0.000128793 -0.000016576 0.000009634 0.000400382 -0.000271025 -0.000492673 -0.000145756 -0.000197958 0.000015995 -0.000015635 -0.000120661 0.000014638 0.000183691 0.000010222 0.000003559 0.000008906 0.000758890 -0.000015858 -0.000010804 0.000060756 -0.000009760 0.000048892 -0.000020187 -0.000012614 0.000036424 -0.000023289 0.000009453 0.000014527 0.000036539 0.000000974 -0.000016252 0.000005268 -0.000000803 0.000032628 0.000027235 -0.000000975 -0.000023560 0.000008568 -0.000046199 -0.000022423 0.000009734 0.000045870 -0.000025326 0.000023722 -0.000000440 161.08950319999997 AuxInfo=1/0/N:10,6,9,12,8,5,11,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:20FOO1N2C3CC3C3C3CC3C3HHHHHHHH/rB:;;;;s2;s2s3s5;s5;s5;s6;s1s4s8;s4s9;s6;s6;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242832 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.08950319999997 0 1 AuxInfo=1/0/N:10,6,9,12,8,5,11,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:20FOO1N2C3CC3C3C3CC3C3HHHHHHHH/rB:;;;;s2;s2s3s5;s5;s5;s6;s1s4s8;s4s9;s6;s6;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18533.inp" -scrdir="/scratch/" chk=000242832-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 000242832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000776 0.000170 0.005428 0.002044 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.971473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.7163599828 136 320 136 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.08950319999997 AuxInfo=1/0/N:10,6,9,12,8,5,11,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:20FOO1N2C3CC3C3C3CC3C3HHHHHHHH/rB:;;;;s2;s2s3s5;s5;s5;s6;s1s4s8;s4s9;s6;s6;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.032001 0.000000 6.084460 2.332416 0.000000 2.323692 5.041095 5.126569 0.000000 3.678517 2.393043 2.438829 2.832932 0.000000 6.491660 1.498638 2.760052 6.515408 3.778894 0.000000 4.954847 1.389593 1.255079 4.330625 1.498246 2.450639 0.000000 2.407247 2.768946 3.707845 2.449111 1.414432 4.266811 2.549027 0.000000 4.136576 3.701253 2.896486 2.439488 1.419732 4.955659 2.509813 2.445325 0.000000 6.803417 2.426279 4.247736 7.309942 4.805988 1.523705 3.718344 4.894897 6.126539 0.000000 1.403955 4.175345 4.836621 1.336154 2.397984 5.673824 3.800845 1.408567 2.732738 6.269149 0.000000 3.572648 4.825524 4.303191 1.369430 2.433074 6.193352 3.798168 2.786778 1.409217 7.229947 2.303181 0.000000 7.009552 2.118540 2.698329 6.851298 4.087522 1.104840 2.699896 4.739267 5.118831 2.201857 6.112958 6.409134 0.000000 7.008161 2.118563 2.696920 6.849148 4.086276 1.104839 2.699927 4.738231 5.116829 2.201852 6.111347 6.406808 1.790537 0.000000 2.657355 2.453489 4.058238 3.423444 2.194545 3.861159 2.806001 1.090937 3.448147 4.174966 2.190688 3.876926 4.452121 4.451882 0.000000 5.229355 4.065617 2.582715 3.428055 2.179881 5.087299 2.705573 3.436235 1.093013 6.422199 3.825626 2.189386 5.110134 5.108093 4.357980 0.000000 7.908200 3.397481 4.888433 8.372280 5.789659 2.160877 4.578387 5.975958 7.055648 1.105055 7.359807 8.222631 2.549875 2.549871 5.278954 7.244637 0.000000 6.527988 2.683253 4.671756 7.221515 4.903267 2.178951 4.000076 4.805900 6.257704 1.103171 6.118008 7.262236 3.116164 2.550251 3.998478 6.653144 1.789442 0.000000 6.529479 2.683230 4.672568 7.223552 4.904304 2.178947 4.000052 4.806920 6.259339 1.103169 6.119615 7.264286 2.550253 3.116157 3.998740 6.654710 1.789441 1.790900 0.000000 4.415535 5.821913 5.000135 2.092765 3.438667 7.132438 4.694234 3.880036 2.187988 8.242805 3.276038 1.094096 7.283406 7.280810 4.969546 2.550703 9.207663 8.299000 8.301277 0.000000 C8H8FNO2 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 0 161.08950319999997 AuxInfo=1/0/N:10,6,9,12,8,5,11,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1/rA:20FOO1N2C3CC3C3C3CC3C3HHHHHHHH/rB:;;;;s2;s2s3s5;s5;s5;s6;s1s4s8;s4s9;s6;s6;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.6928479 0.5079482 0.3926751 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= 3916 NPrTT= 20376 LenC2= 3604 LenP2D= 12580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.54D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -613.743801267826 -613.664222645155 0.079578622671 -613.857956436102 -0.193733790947 -613.880726866535 -0.022770430433 -613.955186005294 -0.074459138759 -613.959106997829 -0.003920992535 -613.959337819166 -0.000230821337 -613.959453089176 -0.000115270010 -613.959460749541 -0.000007660365 -613.959522300549 -0.000061551008 -613.959521726739 0.000000573810 -613.959522442998 -0.000000716259 -613.959522436899 0.000000006099 -613.959522463603 -0.000000026705 -613.959522464490 -0.000000000887 -613.959522464546 -0.000000000055 -613.959522464564 -0.000000000018 -613.959522464566 -0.000000000003 -613.959522465 18 6.111676963229e+02 -2.753278857040e+03 8.704352782700e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 2.42D+02 9.27D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 1.14D+02 2.40D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 6.85D-01 1.21D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 3.05D-04 2.15D-03. 47 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 6.31D-08 3.10D-05. 9 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 4.94D-12 3.46D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 8.31D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.406 -3.251 109.431 0.031 -0.023 49.968 227.549 7.040 244.712 0.080 -0.099 74.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT584.500S 2018-01-16T14:36:21.000+01:00 -24.28357 -18.82530 -18.77988 -14.03101 -10.05074 -10.03405 -9.97266 -9.96720 -9.96594 -9.94859 -9.94101 -9.90831 -1.11605 -1.02716 -0.94935 -0.90337 -0.77831 -0.72106 -0.71724 -0.63937 -0.60723 -0.57905 -0.53509 -0.50699 -0.48194 -0.46078 -0.45293 -0.43987 -0.42227 -0.41788 -0.41468 -0.39656 -0.37059 -0.36733 -0.35909 -0.34968 -0.33661 -0.33389 -0.31965 -0.28492 -0.27575 -0.25515 -0.24938 -0.24173 -0.11867 -0.07096 -0.02373 0.03517 0.05265 0.07409 0.07563 0.09372 0.09955 0.12722 0.13731 0.14186 0.15030 0.15283 0.16518 0.17651 0.18379 0.19452 0.21387 0.21951 0.22534 0.25019 0.25362 0.25862 0.26712 0.27263 0.27989 0.29723 0.30575 0.30762 0.31495 0.33406 0.34652 0.35962 0.37254 0.38467 0.40521 0.40609 0.42291 0.43301 0.44010 0.44178 0.47388 0.48985 0.51325 0.55301 0.59499 0.60964 0.61628 0.64512 0.66084 0.69940 0.72046 0.76394 0.80324 0.81944 0.83329 0.84798 0.86342 0.89006 0.90310 0.91526 0.94331 0.97226 0.98589 1.00952 1.04367 1.05149 1.06159 1.06650 1.08064 1.14136 1.18582 1.24119 1.28879 1.31275 1.43666 1.64835 1.73375 1.92077 22.24526 22.43680 22.47030 22.47959 22.57256 22.60486 22.63788 22.69481 31.47953 41.49409 41.53410 52.97610 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 F O O N C C C C C C C C H H H H H H H H -0.179038 -0.279822 -0.242270 0.019087 0.263649 -0.223124 0.217761 -0.405557 -0.272795 -0.670478 0.108232 -0.309571 0.234951 0.234995 0.292627 0.273912 0.217478 0.232694 0.232687 0.254580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O N C C C C C C C C -0.179038 -0.279822 -0.242270 0.019087 0.263649 0.246823 0.217761 -0.112930 0.001117 0.012382 0.108232 -0.054991 0.00000 -1.50036892e+00 -1.55398688e-01 -5.01233962e-04 1.34405807e+02 -3.25137215e+00 1.09431028e+02 3.09053169e-02 -2.32759281e-02 4.99677419e+01 -6.0496 -5.8836 0.0006 0.0009 0.0012 9.0741 36.9126 68.2015 89.9594 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 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 36.8610 68.1878 89.9591 95.7348 181.9561 215.5390 224.8676 249.7463 311.8523 350.7559 387.6326 438.1812 495.4848 532.2398 537.8609 662.0688 715.6696 740.5834 778.0378 798.8517 823.9781 874.9398 904.3794 906.8829 957.7637 981.0747 1019.9186 1068.0923 1094.8784 1114.0429 1135.8861 1172.1397 1250.4324 1263.1459 1287.0926 1328.0208 1359.4927 1382.5510 1403.0875 1447.0331 1463.2905 1473.0876 1485.6469 1555.6915 1585.6351 1622.3867 2998.9991 3014.2670 3073.9493 3095.6104 3111.2097 3157.9026 3185.7311 3204.4793 3.1953 4.4122 4.5738 2.8614 2.9861 4.5904 5.4822 1.4733 4.8915 8.3329 5.1237 3.3417 5.6087 10.6842 6.1126 7.9928 7.8448 3.2101 7.9232 1.1030 3.8741 1.4103 5.7336 1.4286 7.2676 1.3927 2.2443 2.9422 1.5704 2.2325 1.4702 2.2710 1.1304 3.8456 1.6088 9.3661 1.4619 3.3925 1.2712 2.1778 1.0401 1.0658 1.0668 9.0677 6.5766 11.3262 1.0360 1.0582 1.1068 1.0985 1.1029 1.0900 1.0971 1.0941 0.0026 0.0121 0.0218 0.0155 0.0582 0.1256 0.1633 0.0541 0.2803 0.6040 0.4536 0.3780 0.8113 1.7832 1.0419 2.0642 2.3673 1.0373 2.8259 0.4147 1.5497 0.6361 2.7630 0.6922 3.9279 0.7898 1.3755 1.9776 1.1092 1.6324 1.1177 1.8383 1.0414 3.6151 1.5703 9.7323 1.5919 3.8206 1.4745 2.6868 1.3121 1.3627 1.3873 12.9299 9.7422 17.5649 5.4896 5.6649 6.1617 6.2021 6.2897 6.4046 6.5601 6.6197 0.4396 1.9667 0.5450 0.0474 7.7158 0.4404 8.5373 3.4722 3.6627 7.5690 2.6842 4.5371 1.8727 5.4623 0.7628 8.9543 8.5519 25.3510 23.1731 2.5554 4.0209 34.8368 49.6748 12.4629 3.6858 0.8160 45.1522 142.9576 26.1795 3.2903 6.1968 204.5046 0.0616 192.1437 83.2948 12.6357 2.6027 82.9603 30.0074 35.5465 13.1464 4.1693 14.9886 121.7797 37.4153 115.8481 17.3808 15.3551 6.3170 26.1558 41.0463 10.4768 4.6260 2.6068 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.26 0.00 0.00 0.03 0.00 0.00 -0.18 0.01 -0.22 0.23 -0.01 0.22 0.23 0.00 0.00 0.20 0.00 0.00 -0.17 0.00 0.00 -0.23 0.00 0.22 -0.40 0.00 -0.22 -0.40 0.00 0.00 -0.29 0.00 0.00 0.08 0.00 0.00 -0.23 0.00 0.00 0.31 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 -0.10 -0.01 0.24 -0.39 0.01 -0.23 -0.39 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.07 -0.02 -0.25 0.29 0.02 0.25 0.29 0.00 0.00 -0.17 0.21 -0.06 0.00 -0.06 0.09 0.00 0.03 0.11 0.00 0.04 -0.08 0.00 0.00 0.11 0.00 -0.05 -0.11 0.00 0.00 0.13 0.00 0.09 0.08 0.00 -0.06 0.05 0.00 -0.28 -0.22 0.00 0.10 -0.02 0.00 -0.05 -0.05 0.00 0.04 -0.15 0.00 0.04 -0.15 -0.01 0.15 0.13 0.00 -0.14 0.08 0.00 -0.26 -0.41 0.00 -0.38 -0.17 0.00 -0.38 -0.16 0.00 -0.10 -0.10 0.00 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 0.14 0.00 0.00 -0.17 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.06 0.20 0.17 -0.34 -0.20 -0.17 -0.34 0.00 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