Gaussian 09 GINC-KIMIK2035 CBGUSER 000236797 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:14,11,10,9,8,7,13,15,6,5,12,16,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:27O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s1s4;s12;s11;s13;s2s3s15;s7;s8;s4;s9;s10;s11;s13;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9555.inp" -scrdir="/scratch/" chk=000236797.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 000236797 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 12 16 27 16 5 12 19 6 7 8 11 9 17 10 18 10 20 21 14 22 13 15 23 24 25 16 26 1.2132 1.3757 0.9969 1.2082 1.435 1.4034 1.0263 1.4182 1.4052 1.4016 1.4768 1.3951 1.0962 1.3965 1.0905 1.3977 1.0903 1.088 1.3322 1.0943 1.5034 1.3325 1.0992 1.0812 1.0825 1.4809 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 16 5 5 12 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 6 6 14 1 1 4 12 12 15 11 11 24 13 13 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 12 19 19 6 7 7 8 11 11 9 17 17 10 18 18 10 20 20 9 21 21 14 22 22 4 13 13 15 23 23 24 25 25 16 26 26 3 15 15 112.5539 125.9848 115.6081 118.4029 118.3077 121.6328 120.0562 118.9125 122.8491 118.2362 119.8492 120.4184 119.7323 120.888 119.3155 119.7954 120.5277 119.4309 120.0413 119.7649 120.0354 120.1997 123.794 114.1488 122.0402 124.6688 122.2837 113.0369 122.8845 113.995 123.0508 123.2648 123.5926 113.128 120.7645 124.0354 115.1934 120.2409 109.3308 130.4255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 12 12 19 19 5 5 19 19 4 4 7 7 4 4 6 6 5 5 11 11 5 5 8 8 5 5 17 17 6 6 18 18 7 7 20 20 6 6 22 22 1 1 4 4 12 12 23 23 13 13 26 26 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 3 15 6 7 6 7 1 13 1 13 8 11 8 11 9 17 9 17 10 18 10 18 14 22 14 22 10 20 10 20 9 21 9 21 8 21 8 21 24 25 24 25 15 23 15 23 16 26 16 26 2 3 2 3 1.1404 -179.4076 179.4448 -1.2148 0.2109 179.5513 0.3446 -178.4888 179.5592 0.7258 179.0973 -0.3581 -0.2538 -179.7092 -179.4059 0.6743 -0.0769 -179.9967 0.4376 -179.9521 179.9182 -0.4714 -69.0186 112.457 111.5226 -67.0018 0.2325 -179.8262 -179.8471 0.0942 -0.2879 179.704 -179.8964 0.0955 -0.0526 179.9555 -179.9935 0.0145 -178.5004 0.011 -0.0889 178.4225 107.1786 -69.8667 -73.9564 108.9983 -177.4423 1.5651 -0.6631 178.3444 175.809 -4.8129 -3.282 176.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6195 LenP2D= 20625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.27D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00435 0.00996 0.01268 0.01440 0.01516 0.01684 0.01786 0.01909 0.02013 0.02033 0.02079 0.02083 0.02093 0.02103 0.02128 0.02133 0.02148 0.02403 0.02965 0.03033 0.03721 0.04467 0.05853 0.13684 0.15474 0.15648 0.15951 0.15995 0.15999 0.16003 0.16010 0.16026 0.16081 0.16254 0.19942 0.20919 0.21927 0.22014 0.22535 0.23620 0.24059 0.24462 0.25010 0.25577 0.27359 0.29813 0.33565 0.33775 0.34022 0.34171 0.34248 0.34402 0.34765 0.34796 0.35039 0.35481 0.35820 0.36722 0.37192 0.41293 0.42645 0.43261 0.43828 0.45083 0.45920 0.46115 0.47744 0.48393 0.49876 0.53206 0.59432 0.60352 0.86314 0.99061 RFO step: Lambda=-3.45841523D-08. 1 2 3 0.00167155 0.00000172 0.00000000 0.00000093 0.00000014 0.00000014 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 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.40359 2.65551 1.88103 2.36869 2.68307 2.63416 1.93766 2.71845 2.68554 2.68499 2.80214 2.66280 2.06212 2.66177 2.07228 2.67243 2.06984 2.06874 2.58204 2.07942 2.82822 2.57821 2.07345 2.06886 2.07218 2.80180 2.07084 1.90625 2.24992 1.99927 2.03399 2.06052 2.12411 2.09723 2.05914 2.17454 2.04930 2.09494 2.07450 2.11375 2.12671 2.06568 2.09039 2.10540 2.07991 2.09778 2.08112 2.09796 2.10411 2.25148 1.99109 2.03946 2.17897 2.09103 2.01316 2.20678 1.99331 2.08015 2.09878 2.15423 2.02658 2.10481 2.15646 2.02150 2.13643 1.92474 2.22201 0.00488 -3.14099 3.05764 -0.13922 -0.08964 2.99669 -0.07744 3.07268 3.06992 -0.06314 3.02679 -0.09245 -0.06043 3.10352 -3.06510 0.07599 0.02009 -3.12200 0.06096 -3.11142 -3.10136 0.00944 -0.61547 2.58026 2.54837 -0.53910 0.02237 -3.13430 -3.11870 0.00780 -0.02009 3.11999 -3.13046 0.00961 -0.02273 3.12039 3.13411 -0.00596 -3.11040 -0.06337 -0.02420 3.02284 2.64699 -0.41098 -0.50267 2.72255 -3.09577 0.01334 -0.04155 3.06756 3.13852 -0.00762 0.02701 -3.11913 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00007 -0.00002 -0.00002 0.00006 0.00003 0.00002 0.00001 -0.00002 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00006 0.00000 0.00001 -0.00005 0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00007 0.00005 0.00002 0.00002 -0.00005 0.00003 -0.00004 0.00008 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00007 0.00008 -0.00001 -0.00031 0.00013 0.00016 0.00007 0.00002 -0.00008 0.00012 -0.00029 0.00016 0.00002 -0.00001 -0.00001 0.00009 -0.00009 -0.00017 -0.00022 -0.00009 -0.00014 -0.00061 -0.00057 -0.00068 -0.00065 -0.00010 -0.00029 -0.00005 -0.00024 0.00014 0.00017 0.00009 0.00011 -0.00004 -0.00001 0.00014 0.00016 0.00075 0.00071 0.00056 0.00053 -0.00005 -0.00007 -0.00007 -0.00009 0.00008 0.00012 0.00006 0.00010 -0.00004 -0.00008 -0.00001 -0.00005 0.00004 0.00005 0.00007 0.00009 -0.00135 -0.00103 -0.00139 -0.00106 0.00022 0.00012 -0.00012 -0.00022 0.00023 0.00004 0.00033 0.00013 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00005 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00006 0.00002 -0.00002 0.00001 0.00002 0.00004 0.00000 0.00005 -0.00001 0.00004 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00010 0.00004 0.00005 0.00010 0.00001 -0.00011 -0.00018 0.00008 0.00010 0.00007 -0.00004 -0.00003 0.00005 -0.00008 0.00004 0.00009 -0.00001 -0.00009 -0.00005 0.00006 0.00007 0.00002 0.00018 0.00013 0.00013 0.00012 0.00002 0.00001 -0.00017 0.00001 -0.00012 0.00006 0.00011 0.00020 0.00006 0.00015 0.00011 0.00004 -0.00005 -0.00012 -0.00028 -0.00017 -0.00010 0.00001 0.00001 0.00007 -0.00008 -0.00002 -0.00004 -0.00006 0.00003 0.00001 -0.00002 0.00000 -0.00008 -0.00006 0.00011 0.00013 0.00000 0.00002 -0.00058 -0.00064 -0.00056 -0.00063 -0.00001 0.00002 0.00006 0.00008 -0.00001 0.00011 -0.00003 0.00009 0.00001 -0.00006 -0.00002 0.00000 0.00007 0.00003 0.00001 -0.00002 -0.00002 0.00005 0.00004 0.00001 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00003 0.00000 0.00005 -0.00003 0.00000 0.00003 0.00004 0.00002 0.00000 0.00010 -0.00007 0.00008 -0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00009 -0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00010 0.00000 0.00010 0.00003 0.00010 -0.00012 -0.00049 0.00021 0.00026 0.00014 -0.00002 -0.00011 0.00017 -0.00037 0.00020 0.00012 -0.00001 -0.00010 0.00004 -0.00004 -0.00009 -0.00020 0.00009 -0.00001 -0.00048 -0.00045 -0.00067 -0.00064 -0.00028 -0.00028 -0.00017 -0.00017 0.00026 0.00037 0.00015 0.00026 0.00008 0.00003 0.00008 0.00004 0.00047 0.00054 0.00047 0.00053 -0.00003 0.00000 -0.00015 -0.00011 0.00003 0.00006 0.00008 0.00011 -0.00006 -0.00008 -0.00009 -0.00012 0.00014 0.00018 0.00007 0.00011 -0.00193 -0.00167 -0.00195 -0.00169 0.00021 0.00014 -0.00007 -0.00014 0.00022 0.00014 0.00030 0.00022 2.40360 2.65544 1.88101 2.36869 2.68314 2.63419 1.93768 2.71843 2.68552 2.68504 2.80218 2.66281 2.06212 2.66177 2.07229 2.67246 2.06985 2.06875 2.58200 2.07942 2.82826 2.57818 2.07345 2.06888 2.07222 2.80182 2.07084 1.90635 2.24984 1.99935 2.03398 2.06051 2.12407 2.09727 2.05910 2.17463 2.04925 2.09495 2.07452 2.11372 2.12672 2.06567 2.09038 2.10538 2.07993 2.09778 2.08111 2.09796 2.10411 2.25137 1.99109 2.03956 2.17899 2.09113 2.01304 2.20629 1.99352 2.08041 2.09892 2.15421 2.02647 2.10497 2.15609 2.02170 2.13654 1.92472 2.22191 0.00492 -3.14103 3.05754 -0.13942 -0.08954 2.99668 -0.07792 3.07222 3.06926 -0.06378 3.02651 -0.09273 -0.06060 3.10335 -3.06484 0.07636 0.02024 -3.12174 0.06104 -3.11139 -3.10128 0.00948 -0.61500 2.58079 2.54883 -0.53856 0.02234 -3.13430 -3.11885 0.00769 -0.02005 3.12005 -3.13038 0.00972 -0.02279 3.12030 3.13401 -0.00608 -3.11025 -0.06318 -0.02412 3.02294 2.64506 -0.41265 -0.50462 2.72086 -3.09556 0.01347 -0.04161 3.06742 3.13875 -0.00747 0.02731 -3.11891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.006260 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.947686e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 12 16 27 16 5 12 19 6 7 8 11 9 17 10 18 10 20 21 14 22 13 15 23 24 25 16 26 1.2719 1.4052 0.9954 1.2535 1.4198 1.3939 1.0254 1.4385 1.4211 1.4208 1.4828 1.4091 1.0912 1.4085 1.0966 1.4142 1.0953 1.0947 1.3664 1.1004 1.4966 1.3643 1.0972 1.0948 1.0965 1.4826 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 16 5 5 12 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 6 6 14 1 1 4 12 12 15 11 11 24 13 13 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 12 19 19 6 7 7 8 11 11 9 17 17 10 18 18 10 20 20 9 21 21 14 22 22 4 13 13 15 23 23 24 25 25 16 26 26 3 15 15 109.2202 128.9107 114.5497 116.5388 118.059 121.7025 120.1626 117.9799 124.592 117.4163 120.031 118.8602 121.1087 121.8512 118.3549 119.7705 120.6303 119.1701 120.1939 119.2392 120.204 120.5567 129.0001 114.0808 116.8524 124.8456 119.8072 115.3455 126.4393 114.2083 119.184 120.2514 123.4285 116.1145 120.5964 123.5562 115.8233 122.4083 110.2792 127.312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 12 12 19 19 5 5 19 19 4 4 7 7 4 4 6 6 5 5 11 11 5 5 8 8 5 5 17 17 6 6 18 18 7 7 20 20 6 6 22 22 1 1 4 4 12 12 23 23 13 13 26 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 16 16 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 3 15 6 7 6 7 1 13 1 13 8 11 8 11 9 17 9 17 10 18 10 18 14 22 14 22 10 20 10 20 9 21 9 21 8 21 8 21 24 25 24 25 15 23 15 23 16 26 16 26 2 3 2 0.2798 -179.9657 175.1896 -7.9767 -5.1358 171.6979 -4.4372 176.0515 175.8936 -3.6177 173.4221 -5.297 -3.4622 177.8187 -175.6171 4.3542 1.1511 -178.8777 3.493 -178.2713 -177.6949 0.5409 -35.2636 147.8378 146.0107 -30.8879 1.282 -179.5823 -178.6886 0.4471 -1.151 178.7621 -179.3624 0.5507 -1.3022 178.7851 179.571 -0.3417 -178.2127 -3.6305 -1.3864 173.1957 151.6613 -23.5473 -28.8009 155.9905 -177.3744 0.7641 -2.3805 175.7581 179.8242 -0.4364 1.5475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:14,11,10,9,8,7,13,15,6,5,12,16,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:27O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s1s4;s12;s11;s13;s2s3s15;s7;s8;s4;s9;s10;s11;s13;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.591724 0.000000 5.209307 2.241949 0.000000 2.319188 5.334823 5.170438 0.000000 2.941285 6.667514 6.605090 1.435026 0.000000 4.342269 7.357098 7.406232 2.449624 1.418175 0.000000 2.812205 7.510699 7.417398 2.479772 1.405241 2.445850 0.000000 5.293135 8.692023 8.789283 3.729531 2.428545 1.401627 2.799663 0.000000 4.145591 8.818780 8.794478 3.748193 2.423323 2.809953 1.395094 2.416990 0.000000 5.221599 9.349767 9.409437 4.239188 2.804531 2.434019 2.425050 1.396499 1.397717 0.000000 5.153669 6.987183 7.088026 2.899810 2.542449 1.476757 3.818434 2.470609 4.285827 3.766160 0.000000 1.213223 4.816489 4.458389 1.403439 2.528961 3.779131 2.997377 4.953386 4.391209 5.205411 4.295676 0.000000 2.383427 3.579640 2.955799 2.425157 3.809401 4.850422 4.479560 6.154490 5.866974 6.586220 4.973768 1.503448 0.000000 5.492009 6.959583 6.731634 3.249814 3.259224 2.478688 4.570114 3.471707 5.158344 4.717636 1.332160 4.523533 4.932005 0.000000 3.353675 2.331153 2.444033 3.134980 4.510897 5.392207 5.288534 6.724419 6.640294 7.264777 5.305712 2.492232 1.332473 5.346885 0.000000 4.655976 1.375663 1.208192 4.504499 5.915101 6.709408 6.736969 8.076687 8.096284 8.691642 6.429171 3.856125 2.446891 6.273367 1.480910 0.000000 2.084471 7.302752 7.123009 2.726971 2.176273 3.442781 1.096182 3.895803 2.159811 3.415167 4.714268 2.687910 4.177870 5.356531 5.058647 6.482494 0.000000 6.332812 9.343623 9.497540 4.603457 3.417127 2.156503 3.890164 1.090506 3.404840 2.157052 2.657413 5.903782 7.006185 3.588183 7.497739 8.789337 4.986293 0.000000 3.205866 4.962544 4.842227 1.026312 2.094214 2.571500 3.368105 3.967022 4.516676 4.759195 2.448359 2.096004 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5.742690 6.401618 4.543677 3.182627 7.435623 6.723303 2.415321 6.184489 0.000000 4.685425 5.421121 5.848310 2.689596 3.139341 2.914016 4.458859 4.179412 5.342049 5.241305 2.172586 3.651811 3.949279 1.096549 3.954757 5.027324 4.999492 4.560338 2.055304 6.363659 6.210993 3.110294 4.747356 1.859521 0.000000 4.057746 2.469612 3.366062 2.792171 4.027258 4.542564 5.104657 5.881527 6.328992 6.664546 4.224653 2.873798 2.171427 3.820702 1.095841 2.194214 5.180799 6.493891 2.188294 7.199826 7.716995 4.876488 3.126000 4.222866 3.646815 0.000000 6.766959 0.995400 2.407621 6.104529 7.433198 7.903139 8.470930 9.264860 9.751859 10.113243 7.304921 5.779017 4.417246 6.531361 3.237295 1.971408 8.383385 9.774897 5.480609 10.580330 11.164730 7.822481 4.622602 6.481152 6.266609 3.456629 0.000000 1.0169826 0.2500009 0.2088232 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= 176 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6227 LenP2D= 20770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.08D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -742.985484861764 -743.073944197475 -0.088459335711 -743.121757576590 -0.047813379115 -742.614044954432 0.507712622158 -743.288216140905 -0.674171186473 -743.309838591191 -0.021622450286 -743.324514789757 -0.014676198566 -743.327316170111 -0.002801380354 -743.327451622126 -0.000135452015 -743.327472045292 -0.000020423166 -743.327473945825 -0.000001900533 -743.327419306760 0.000054639065 -743.327419402772 -0.000000096012 -743.327419481162 -0.000000078390 -743.327419565734 -0.000000084572 -743.327419579211 -0.000000013477 -743.327419580023 -0.000000000812 -743.327419580089 -0.000000000066 -743.327419580109 -0.000000000020 -743.327419580 19 7.406070225630e+02 -3.696427066937e+03 1.232080811983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.90564509e-01 1.16220450e+00 8.82955476e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007162151 -0.070959392 -0.026022729 -0.008272490 -0.001926646 0.031937190 -0.023971905 0.020406000 -0.065667834 0.004868507 -0.004461076 0.001068415 -0.015381193 0.005824986 -0.002290066 0.000360049 0.000070099 -0.000639773 -0.006603885 -0.015265803 -0.006727565 0.004646604 0.002715154 0.004252218 0.004385029 -0.007277568 -0.001861274 0.011935938 -0.002644670 0.001543679 0.004306914 -0.014723737 0.015841574 -0.004020434 0.071020528 0.026562429 0.019517433 -0.003925622 -0.023660018 -0.011001802 0.020635576 -0.013171580 -0.015764413 0.006549592 0.017901812 0.021491757 -0.016001575 0.041569173 0.001625053 0.004415237 0.002162502 0.001382425 0.003085319 0.001319368 -0.000730914 -0.001487059 -0.001087954 0.000896791 -0.003157964 -0.000829895 0.004925784 -0.000696793 0.000656061 -0.000661835 0.006170621 0.002941195 -0.005682478 -0.000028350 0.002399344 -0.002517042 0.009272401 0.007173187 0.001765430 -0.006339043 -0.009546576 0.001576209 -0.000566933 -0.002131841 0.003762317 -0.000703282 -0.003691042 0.071020528 0.017406729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.347560011206 -743.347632363960 -0.000072352754 -743.347632366095 -0.000000002134 -743.347632577743 -0.000000211648 -743.347632869868 -0.000000292125 -743.347632895713 -0.000000025845 -743.347632896646 -0.000000000932 -743.347632896730 -0.000000000084 -743.347632896763 -0.000000000034 -743.347632896752 0.000000000011 -743.347632897 10 7.397900041963e+02 -3.690351161326e+03 1.229354334795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823742 -18.778271 -18.754577 -14.057395 -10.052798 -10.025059 -9.970651 -9.951405 -9.950912 -9.936089 -9.935836 -9.920520 -9.919283 -9.917508 -9.915485 -9.910945 -1.027502 -0.966180 -0.948057 -0.881251 -0.790928 -0.756466 -0.734807 -0.693033 -0.676617 -0.646868 -0.597191 -0.578770 -0.553815 -0.538675 -0.521628 -0.493772 -0.473506 -0.455912 -0.447494 -0.426142 -0.424061 -0.414011 -0.411293 -0.399416 -0.393075 -0.387134 -0.372367 -0.364927 -0.350845 -0.348601 -0.341091 -0.329636 -0.315199 -0.292835 -0.285498 -0.280074 -0.270460 -0.248571 -0.227999 -0.220986 -0.206275 -0.127647 -0.081422 -0.052710 -0.024619 -0.010247 0.021718 0.030492 0.059024 0.087926 0.094446 0.102383 0.103473 0.115395 0.124714 0.132103 0.133854 0.140977 0.156333 0.164585 0.175425 0.181444 0.185171 0.199539 0.209877 0.221038 0.233867 0.236856 0.246288 0.251177 0.257833 0.265025 0.269142 0.283290 0.287229 0.299197 0.306907 0.317472 0.329758 0.332342 0.341430 0.342579 0.355238 0.357281 0.360649 0.369939 0.373843 0.377619 0.381451 0.395196 0.401127 0.406032 0.416773 0.420606 0.432558 0.443821 0.452186 0.467334 0.477638 0.500106 0.504009 0.511399 0.524056 0.549234 0.563056 0.567556 0.585423 0.592540 0.613923 0.621541 0.631392 0.651703 0.662308 0.707874 0.719535 0.725640 0.737655 0.757538 0.760968 0.785689 0.788470 0.829797 0.846390 0.861656 0.880352 0.895257 0.922539 0.926506 0.927512 0.955262 0.983687 0.996740 1.020623 1.039404 1.046135 1.101554 1.131369 1.144072 1.152654 1.181168 1.232601 1.277371 1.302052 1.322534 1.334136 1.397266 1.471065 1.547160 1.686250 1.699374 22.253267 22.320656 22.432119 22.480414 22.537970 22.558826 22.568768 22.653210 22.657396 22.675221 22.683033 22.766966 31.493559 41.439728 41.519362 41.541598 29.116213 29.117256 29.117347 22.044002 15.957778 15.957630 15.956226 15.953010 15.955427 15.954708 15.955406 15.954690 15.956048 15.955580 15.955723 15.954034 2.510767 2.439334 2.850172 2.104121 1.564528 1.647178 1.540788 1.700232 1.631028 1.739979 1.686259 1.497080 1.662724 1.441354 1.540298 1.352896 1.424786 1.206636 1.731227 1.921366 1.552088 1.409504 1.518165 1.399727 1.345964 1.363450 1.548788 2.171937 1.237379 2.115920 1.224911 1.433035 1.401038 1.869207 1.843219 1.100528 1.715949 2.444189 1.197112 2.409329 1.539728 1.847778 1.374863 1.685189 1.812537 1.712901 1.925413 1.600103 1.547277 1.501689 1.330093 1.302425 1.411379 1.649236 1.495589 1.894182 1.550944 1.397897 1.425830 1.675328 1.677635 1.726028 1.725343 1.167649 1.217468 1.273127 1.422101 1.215811 1.263194 1.587659 1.329172 1.815576 1.264601 1.614247 1.333909 1.542905 1.745219 1.432710 1.637580 1.769422 1.875976 1.611966 2.040823 1.577915 1.659127 1.807129 1.727037 1.633262 1.575657 1.779702 2.065937 1.806560 1.835604 2.204820 2.104516 1.951786 2.463793 1.940695 2.320318 2.183001 1.968298 2.123126 2.122122 2.689601 2.374746 2.486476 2.716980 2.038344 3.011603 2.573975 2.618605 2.283071 2.122445 2.698483 2.035290 2.535280 2.702835 2.595650 2.666971 2.762506 2.587331 2.746871 3.028582 2.948860 2.628635 2.892639 2.896580 2.896649 2.952385 2.902444 2.809276 2.754230 2.975313 2.872330 2.739725 2.732189 2.708948 2.824004 2.682794 2.632884 2.692030 2.761510 2.757871 2.885714 2.813900 3.536130 3.300798 4.858418 5.098125 5.124431 57.410513 57.409703 57.404247 57.398863 57.385908 57.406028 57.404023 57.401024 57.399315 57.393066 57.391011 57.381844 80.072382 105.854837 105.842502 105.844726 7.397900041963D+02 PT2171S 2017-12-15T18:34:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.195387 -0.428620 -0.209227 -0.461868 0.311695 0.166045 -0.336630 -0.351874 -0.244421 -0.246718 -0.234819 0.144953 -0.283279 -0.548785 -0.269422 0.176649 0.307313 0.245712 0.335071 0.234458 0.233824 0.246029 0.276366 0.231313 0.242578 0.277146 0.381900 0.00000 -10.02506 -9.97065 -9.95141 -9.95091 -9.93609 -9.93584 -9.92052 -9.91928 -9.91751 -9.91548 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13254 0.85916 0.97535 0.86643 1.30613 1.02935 1.03331 0.43464 0.26833 0.34372 1.13238 0.85936 0.95527 0.89262 1.09297 1.19434 1.15256 0.31057 0.44416 0.39292 1.13255 0.85914 0.97927 0.85114 1.17452 1.08856 1.10707 0.32725 0.38907 0.32320 1.15913 0.83109 0.82307 0.75518 0.97650 1.04669 1.10013 0.13968 0.24630 0.37525 1.17439 0.81396 0.76206 0.35355 0.80685 0.93106 0.83041 -0.08888 -0.08075 0.15371 1.17432 0.81394 0.75119 0.45302 0.91145 0.88061 0.81954 -0.07950 -0.07667 0.13061 1.17435 0.81405 0.75307 0.55127 0.92550 0.89687 0.80343 0.06009 0.14441 0.22049 1.17440 0.81404 0.75413 0.55180 0.90364 0.90714 0.79813 0.06384 0.15940 0.23303 1.17442 0.81411 0.75627 0.54209 0.90911 0.91002 0.78199 0.01584 0.13295 0.19095 1.17439 0.81416 0.75358 0.53141 0.92933 0.88679 0.79515 0.15385 0.02460 0.19191 1.17445 0.81404 0.75928 0.49675 0.83342 0.87890 0.87725 0.15776 0.06949 0.13293 1.17450 0.81414 0.79109 0.23728 0.89267 0.82750 0.78111 0.06823 0.08356 0.14544 1.17448 0.81394 0.76455 0.57467 0.91166 0.76566 0.90055 0.10392 0.15060 0.09470 1.17442 0.81422 0.75184 0.60762 0.83186 0.90294 0.88033 0.20323 0.20747 0.22600 1.17440 0.81407 0.76017 0.51845 0.88118 0.81248 0.91707 0.08821 0.18702 0.11441 1.17465 0.81399 0.80884 0.22687 0.91271 0.74876 0.77728 0.12635 0.14912 0.08878 0.50492 0.18543 0.51558 0.24956 0.48849 0.18567 0.51502 0.25131 0.51539 0.25158 0.51422 0.26734 0.50286 0.21463 0.51169 0.26169 0.51234 0.25134 0.50921 0.23503 0.47230 0.14330 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.248959 -0.427151 -0.231793 -0.453025 0.343640 0.221500 -0.343534 -0.359553 -0.227750 -0.255176 -0.194266 0.184485 -0.254724 -0.599932 -0.267474 0.172639 0.309644 0.234859 0.325837 0.233661 0.233032 0.218443 0.282501 0.226623 0.236317 0.255763 0.384395 0.00000 7.20722631e-01 1.30285145e+00 1.21427714e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8319 3.3115 3.0864 4.8834 -85.6441 -91.7028 -98.6812 -7.7210 -4.8752 -0.2700 6.3652 0.3066 -6.6718 -7.7210 -4.8752 -0.2700 18.7138 18.8778 43.1481 -1.0694 18.8033 80.7901 -3.5622 12.7317 25.9528 8.1307 -4472.4766 -1083.8422 -458.0951 -41.1077 -379.2357 189.3637 -181.3468 -105.8945 -205.6403 -884.2023 -925.2803 -277.8819 25.9494 -51.6182 102.8318 0 -743.3476329 4.515E-9 1.52E-5 4.732396,0.2279313,-4.9603273,-5.7403489,-3.6245838,-0.2007172 C01 [X(C12H11N1O3)] 0.7207226 1.3028515 1.2142771 @ 0.000016117 -0.000020975 -0.000015867 0.000004670 -0.000007212 -0.000015858 0.000012567 -0.000016766 -0.000019651 -0.000016486 0.000017884 0.000013688 0.000024996 -0.000017554 -0.000004282 -0.000027518 -0.000009869 -0.000024457 -0.000015890 0.000006239 0.000003981 0.000008835 0.000000365 0.000010710 -0.000003041 -0.000011770 -0.000002352 0.000016722 0.000012017 0.000003717 -0.000007300 0.000039739 0.000015878 0.000007328 -0.000005625 0.000025877 -0.000032109 0.000022301 0.000005280 0.000027724 -0.000024470 0.000021656 0.000007648 -0.000008462 -0.000012004 -0.000045627 0.000018088 0.000033322 0.000004145 0.000002581 -0.000002361 0.000001892 0.000008410 0.000000412 -0.000001354 0.000009882 -0.000008881 0.000003905 -0.000000519 0.000001863 0.000002890 0.000002004 0.000007056 0.000001793 0.000001416 0.000000881 0.000006553 -0.000009632 -0.000006516 -0.000012390 0.000017370 -0.000012125 -0.000015482 -0.000009134 -0.000016351 0.000020908 -0.000014350 -0.000006962 0.000008502 -0.000001957 0.000003347 206.1332999999999 AuxInfo=1/0/N:14,11,10,9,8,7,13,15,6,5,12,16,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:27O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s1s4;s12;s11;s13;s2s3s15;s7;s8;s4;s9;s10;s11;s13;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000236797 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:14,11,10,9,8,7,13,15,6,5,12,16,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:27O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s1s4;s12;s11;s13;s2s3s15;s7;s8;s4;s9;s10;s11;s13;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10272.inp" -scrdir="/scratch/" chk=000236797-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 000236797 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000035 0.025219 0.009837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.745226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.8591831491 182 428 182 57 57 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:14,11,10,9,8,7,13,15,6,5,12,16,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:27O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s1s4;s12;s11;s13;s2s3s15;s7;s8;s4;s9;s10;s11;s13;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.971511 0.000000 5.154746 2.331067 0.000000 2.363660 5.159227 5.226807 0.000000 3.014234 6.465114 6.643883 1.419819 0.000000 4.426587 6.923905 7.467828 2.450871 1.438544 0.000000 2.918185 7.521395 7.448440 2.481164 1.421129 2.478591 0.000000 5.395279 8.278716 8.853139 3.735955 2.450724 1.420835 2.820318 0.000000 4.268163 8.783650 8.836543 3.759933 2.451435 2.849348 1.409095 2.435137 0.000000 5.349795 9.124626 9.471155 4.257883 2.841012 2.472856 2.452763 1.408546 1.414188 0.000000 5.248246 6.360307 7.216469 2.950635 2.586553 1.482829 3.868344 2.481485 4.329591 3.796870 0.000000 1.271923 4.923358 4.437397 1.393936 2.538734 3.790134 3.048885 4.982093 4.455339 5.265054 4.324474 0.000000 2.397952 3.648304 2.942232 2.443164 3.820391 4.859802 4.518828 6.176036 5.916446 6.632848 5.012167 1.496627 0.000000 5.305059 5.652776 6.455686 3.052938 3.233936 2.572123 4.615160 3.731058 5.320180 4.972758 1.366356 4.238680 4.594373 0.000000 3.632395 2.370054 2.454057 2.966464 4.351568 5.101267 5.290245 6.468976 6.621671 7.134066 4.920864 2.554788 1.364330 4.395586 0.000000 4.834682 1.405233 1.253457 4.430618 5.825640 6.522855 6.753839 7.905771 8.097677 8.611363 6.187749 3.898208 2.473625 5.488695 1.482647 0.000000 2.182449 7.479628 7.117537 2.706981 2.169661 3.459701 1.091229 3.911429 2.182938 3.446944 4.750235 2.733474 4.206758 5.322172 5.168535 6.566932 0.000000 6.434119 8.799563 9.566951 4.611714 3.441277 2.168242 3.916914 1.096601 3.430399 2.172653 2.647839 5.927337 7.021378 3.914158 7.176024 8.562446 5.008005 0.000000 3.239073 4.520981 4.930027 1.025367 2.068093 2.546753 3.359366 3.951375 4.512900 4.756836 2.487031 2.066802 2.531432 2.312699 2.593604 3.993933 3.711195 4.644091 0.000000 4.684216 9.627442 9.534356 4.642200 3.438970 3.944552 2.165590 3.431145 1.095313 2.181212 5.424542 5.121038 6.606039 6.397500 7.415043 8.871133 2.506863 4.340242 5.476814 0.000000 6.361978 10.173081 10.561845 5.352066 3.935711 3.460345 3.445761 2.175758 2.184605 1.094733 4.656672 6.342959 7.722050 5.876008 8.215523 9.691878 4.355407 2.503801 5.830547 2.521611 0.000000 6.230155 6.892604 8.008140 3.928185 3.461251 2.177418 4.624925 2.666996 4.855980 4.061115 1.100381 5.307175 5.947167 2.106186 5.704601 6.907483 5.576625 2.416524 3.426237 5.930637 4.744195 0.000000 2.616247 4.037231 2.637808 3.370439 4.679628 5.803730 5.199241 7.088767 6.607549 7.444563 6.007229 2.188728 1.097225 5.512933 2.127251 2.673415 4.709999 7.971296 3.557708 7.191956 8.524012 6.979072 0.000000 6.284667 5.678247 6.735065 4.040908 4.301246 3.539709 5.690264 4.567341 6.349496 5.888736 2.138392 5.154489 5.286930 1.094790 4.860203 5.742690 6.401618 4.543677 3.182626 7.435623 6.723303 2.415322 6.184489 0.000000 4.685425 5.421122 5.848310 2.689596 3.139342 2.914017 4.458860 4.179412 5.342049 5.241306 2.172587 3.651811 3.949278 1.096549 3.954758 5.027324 4.999492 4.560338 2.055304 6.363660 6.210994 3.110295 4.747356 1.859520 0.000000 4.057746 2.469613 3.366062 2.792171 4.027258 4.542563 5.104656 5.881527 6.328992 6.664545 4.224653 2.873799 2.171427 3.820702 1.095841 2.194215 5.180799 6.493891 2.188294 7.199826 7.716994 4.876489 3.125999 4.222866 3.646816 0.000000 6.766959 0.995399 2.407621 6.104529 7.433199 7.903138 8.470930 9.264861 9.751859 10.113243 7.304922 5.779017 4.417246 6.531361 3.237294 1.971408 8.383385 9.774897 5.480609 10.580331 11.164730 7.822482 4.622602 6.481152 6.266610 3.456630 0.000000 C12H11NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:14,11,10,9,8,7,13,15,6,5,12,16,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:27O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s6;s1s4;s12;s11;s13;s2s3s15;s7;s8;s4;s9;s10;s11;s13;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0169826 0.2500009 0.2088232 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= 7021 NPrTT= 36415 LenC2= 6227 LenP2D= 20770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.08D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.010841704936 -743.060244619754 -0.049402914817 -743.049763763818 0.010480855936 -742.631454230566 0.418309533251 -742.631331215972 0.000123014595 -742.613859634152 0.017471581820 -743.057469143338 -0.443609509186 -743.211581414298 -0.154112270960 -743.303207682937 -0.091626268639 -743.338377410065 -0.035169727128 -743.346146342884 -0.007768932820 -743.347565792389 -0.001419449505 -743.347602074781 -0.000036282392 -743.347628277118 -0.000026202337 -743.347629122603 -0.000000845486 -743.347629211368 -0.000000088765 -743.347629231730 -0.000000020362 -743.347629233777 -0.000000002047 -743.347629234141 -0.000000000364 -743.347629234210 -0.000000000069 -743.347629234207 0.000000000003 -743.347629234 21 7.397900943373e+02 -3.690351387953e+03 1.229354481232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 7.28D+02 1.64D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 1.76D+02 2.30D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 7.99D-01 1.01D-01. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 4.08D-04 2.12D-03. 63 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 7.38D-08 3.24D-05. 11 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 7.56D-12 3.16D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 1.39D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.084 12.577 167.266 16.299 -3.842 77.296 458.153 28.048 385.593 51.268 -25.061 137.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1395.400S 2017-12-15T18:40:51.000+01:00 -18.82374 -18.77827 -18.75458 -14.05739 -10.05280 -10.02506 -9.97064 -9.95140 -9.95091 -9.93609 -9.93584 -9.92052 -9.91929 -9.91751 -9.91548 -9.91094 -1.02750 -0.96618 -0.94806 -0.88125 -0.79093 -0.75646 -0.73481 -0.69303 -0.67662 -0.64687 -0.59719 -0.57877 -0.55382 -0.53867 -0.52163 -0.49377 -0.47351 -0.45591 -0.44749 -0.42614 -0.42406 -0.41401 -0.41129 -0.39941 -0.39307 -0.38713 -0.37236 -0.36493 -0.35085 -0.34860 -0.34109 -0.32963 -0.31520 -0.29283 -0.28550 -0.28007 -0.27046 -0.24857 -0.22800 -0.22099 -0.20627 -0.12764 -0.08142 -0.05271 -0.02462 -0.01024 0.02172 0.03049 0.05902 0.08792 0.09445 0.10238 0.10348 0.11539 0.12472 0.13211 0.13385 0.14098 0.15633 0.16458 0.17543 0.18145 0.18517 0.19953 0.20989 0.22103 0.23387 0.23687 0.24629 0.25121 0.25784 0.26503 0.26915 0.28328 0.28723 0.29922 0.30690 0.31748 0.32977 0.33231 0.34145 0.34257 0.35524 0.35728 0.36064 0.36992 0.37383 0.37765 0.38145 0.39520 0.40115 0.40603 0.41678 0.42061 0.43258 0.44384 0.45220 0.46735 0.47763 0.50012 0.50403 0.51141 0.52407 0.54924 0.56306 0.56755 0.58543 0.59252 0.61393 0.62157 0.63140 0.65170 0.66229 0.70787 0.71954 0.72565 0.73765 0.75753 0.76097 0.78571 0.78845 0.82982 0.84639 0.86167 0.88034 0.89528 0.92256 0.92651 0.92751 0.95527 0.98367 0.99675 1.02062 1.03940 1.04615 1.10156 1.13135 1.14407 1.15265 1.18116 1.23261 1.27736 1.30206 1.32253 1.33414 1.39731 1.47109 1.54716 1.68624 1.69937 22.25327 22.32066 22.43212 22.48041 22.53798 22.55883 22.56877 22.65321 22.65740 22.67523 22.68304 22.76697 31.49357 41.43973 41.51936 41.54159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.248912 -0.427161 -0.231791 -0.453009 0.343833 0.221483 -0.343610 -0.359598 -0.227723 -0.255180 -0.194235 0.184319 -0.254711 -0.600039 -0.267448 0.172624 0.309656 0.234869 0.325835 0.233640 0.233040 0.218444 0.282524 0.226659 0.236334 0.255760 0.384397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.248912 -0.042764 -0.231791 -0.127175 0.343833 0.221483 -0.033955 -0.124729 0.005917 -0.022140 0.024210 0.184319 0.027813 -0.137045 -0.011688 0.172624 0.00000 -5.76733781e-01 1.78174075e+00 -4.28958093e-01 2.55084077e+02 1.25768507e+01 1.67265962e+02 1.62985658e+01 -3.84152569e+00 7.72962309e+01 -8.4260 -5.1267 0.0000 0.0005 0.0007 3.4336 24.2835 42.5494 54.7079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1225 42.5363 54.6997 75.7554 106.4732 139.7743 142.3502 170.8608 179.4182 204.1852 234.7643 295.9162 329.4693 383.6515 404.7716 436.7952 477.0946 528.7264 537.9376 566.6580 586.8203 594.1441 645.0563 647.4318 674.9224 722.8480 734.2090 761.9479 775.7565 786.8724 841.6710 889.5198 890.9007 925.8271 945.9706 959.8344 962.6157 997.4746 998.8503 1006.9869 1029.8036 1045.0398 1055.9507 1122.6949 1176.4269 1202.0551 1218.7877 1230.0843 1251.3183 1265.0150 1298.0987 1311.6111 1329.5429 1378.6623 1419.6462 1449.2620 1466.6989 1510.7550 1572.6336 1588.1166 1608.9853 1627.4678 1637.6542 1650.1975 3088.2198 3100.0758 3126.5238 3142.2791 3145.1257 3151.2148 3165.1008 3193.4570 3203.4096 3466.0536 3524.6136 5.6872 8.3615 6.2647 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