Gaussian 09 GINC-KIMIK2020 CBGUSER 000251691 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:10,13,12,7,9,11,4,8,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6s8;s4;s3s5;s1;s2;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5309.inp" -scrdir="/scratch/" chk=000251691.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 000251691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 10 10 10 11 12 12 12 13 13 13 6 12 8 13 11 5 7 10 6 11 9 8 14 9 15 16 17 18 19 20 21 22 23 24 25 1.3701 1.4515 1.368 1.4512 1.2175 1.4155 1.404 1.4859 1.4224 1.4709 1.3924 1.3995 1.0832 1.4089 1.083 1.1067 1.1067 1.0939 1.1046 1.0941 1.0941 1.098 1.098 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 8 5 5 7 4 4 6 1 1 5 4 4 8 2 2 7 6 6 8 4 4 4 16 16 17 3 3 5 1 1 1 20 20 21 2 2 2 23 23 24 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 7 10 10 6 11 11 5 9 9 8 14 14 7 9 9 8 15 15 16 17 18 17 18 18 5 19 19 20 21 22 21 22 22 23 24 25 24 25 25 118.5081 118.3657 120.4306 120.2501 119.3194 117.9607 122.7709 119.2684 113.1287 124.0823 122.789 119.3147 119.4612 121.2241 125.2813 112.36 122.3586 117.1464 123.4847 119.3689 111.0311 111.0313 114.2016 103.3765 108.2958 108.2996 124.1507 120.5144 115.335 110.1406 110.1457 101.6311 112.0207 111.2175 111.2184 101.7082 110.2122 110.1992 111.1281 111.1294 112.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 13 13 8 8 8 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 11 11 4 4 6 6 1 1 5 5 4 4 14 14 2 2 7 7 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 6 6 12 12 12 8 8 13 13 13 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 11 11 11 11 9 9 9 9 8 8 8 8 9 9 9 9 5 9 20 21 22 7 9 23 24 25 6 11 6 11 8 14 8 14 16 17 18 16 17 18 1 9 1 9 3 19 3 19 8 15 8 15 2 9 2 9 6 15 6 15 179.9669 -0.0381 62.0622 -61.9889 -179.965 0.0387 -179.9652 179.9269 61.9854 -62.1357 0.016 -179.9764 -179.9833 0.0242 -0.009 179.987 179.9903 -0.0137 -57.2109 57.2065 -179.9996 122.7897 -122.7929 0.001 179.9829 -0.0122 -0.0244 179.9805 -0.0135 179.9837 179.9942 -0.0086 -179.9935 0.0024 0.0011 179.997 179.9931 -0.0026 -0.0028 -179.9985 -179.9897 0.0143 0.0065 -179.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4925 LenP2D= 16898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.40D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00952 0.01010 0.01014 0.01151 0.01552 0.01639 0.01873 0.02000 0.02024 0.02042 0.02066 0.02069 0.02087 0.02109 0.02113 0.07137 0.07265 0.07332 0.09927 0.10009 0.10612 0.10614 0.13460 0.15712 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16039 0.16232 0.16580 0.22358 0.22515 0.23479 0.24668 0.24941 0.24984 0.25000 0.25817 0.29622 0.30870 0.32883 0.32955 0.33807 0.33907 0.33928 0.34084 0.34346 0.34354 0.34366 0.34460 0.35053 0.35531 0.35869 0.36649 0.38100 0.38484 0.41309 0.42444 0.44079 0.45431 0.47654 0.50379 0.51894 0.53808 0.82662 RFO step: Lambda=-5.04496991D-08. 1 2 0.00026291 0.00000003 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.64498 2.77060 2.64016 2.77392 2.40010 2.70924 2.67299 2.86581 2.72508 2.78927 2.65566 2.67455 2.06629 2.67409 2.06316 2.08602 2.08603 2.08620 2.10077 2.09131 2.09129 2.07780 2.07775 2.09091 2.09090 2.06362 2.05969 2.09134 2.12784 2.06400 2.06412 2.15328 2.06578 2.02113 2.13828 2.12377 2.10242 2.07112 2.10965 2.17274 1.99968 2.11076 2.07396 2.14510 2.06412 1.94386 1.94373 1.92885 1.83088 1.90689 1.90690 2.19485 2.09176 1.99658 1.94021 1.94019 1.83155 1.91617 1.91705 1.91710 1.83234 1.94012 1.94010 1.91679 1.91685 1.91610 3.14116 -0.00029 1.07103 -1.06927 -3.14074 -0.00016 3.14129 -3.13974 1.07192 -1.06815 0.00003 -3.14156 -3.14153 0.00007 0.00000 -3.14152 3.14156 0.00004 -1.01874 1.01845 3.14142 2.12289 -2.12311 -0.00014 -3.14150 -0.00005 0.00008 3.14154 0.00072 -3.14105 -3.14086 0.00055 3.14148 -0.00016 0.00003 3.14158 3.14143 -0.00001 -0.00024 3.14151 -3.14146 0.00017 -0.00001 -3.14155 -0.00006 -0.00005 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00008 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00006 0.00001 -0.00002 -0.00001 0.00008 0.00000 0.00004 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00004 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00009 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00005 0.00000 -0.00005 0.00001 -0.00004 0.00002 0.00005 0.00000 -0.00005 0.00005 -0.00005 -0.00001 0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00001 -0.00002 0.00009 -0.00007 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00003 -0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00001 -0.00002 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00013 0.00000 -0.00004 0.00004 0.00007 0.00005 -0.00007 0.00005 -0.00013 -0.00001 0.00001 -0.00001 0.00007 0.00000 0.00006 0.00005 -0.00003 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00017 0.00013 0.00000 0.00000 0.00001 -0.00011 0.00007 0.00004 -0.00004 -0.00014 0.00018 0.00004 0.00003 -0.00007 -0.00003 0.00000 0.00003 -0.00013 0.00005 0.00008 0.00005 0.00006 0.00004 -0.00019 0.00001 0.00002 0.00002 0.00008 -0.00011 0.00000 0.00000 -0.00003 0.00005 -0.00001 -0.00002 -0.00004 0.00004 0.00004 -0.00006 -0.00005 0.00007 0.00002 0.00002 0.00001 -0.00006 -0.00002 -0.00015 -0.00014 0.00013 0.00020 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00016 -0.00007 0.00001 -0.00016 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00011 -0.00011 0.00000 -0.00003 0.00001 0.00002 0.00005 -0.00009 0.00003 -0.00004 -0.00001 0.00004 0.00001 0.00006 0.00003 0.00006 0.00006 0.00000 0.00008 0.00004 0.00004 0.00002 0.00001 0.00003 0.00003 -0.00026 0.00012 -0.00001 -0.00001 0.00003 -0.00007 0.00005 0.00003 0.00001 -0.00014 0.00013 0.00005 -0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00008 0.00001 0.00007 0.00006 0.00007 -0.00001 -0.00015 0.00001 0.00002 0.00000 0.00018 -0.00018 -0.00002 -0.00002 -0.00005 0.00004 0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00004 -0.00003 0.00006 0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00012 -0.00011 0.00010 0.00016 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00012 -0.00006 0.00000 -0.00011 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 2.64487 2.77049 2.64015 2.77389 2.40011 2.70926 2.67304 2.86572 2.72512 2.78922 2.65565 2.67459 2.06631 2.67414 2.06320 2.08608 2.08609 2.08620 2.10085 2.09134 2.09133 2.07781 2.07776 2.09094 2.09093 2.06336 2.05981 2.09133 2.12783 2.06403 2.06404 2.15333 2.06581 2.02114 2.13814 2.12390 2.10247 2.07111 2.10961 2.17276 1.99968 2.11074 2.07389 2.14510 2.06420 1.94392 1.94380 1.92884 1.83073 1.90689 1.90692 2.19485 2.09194 1.99640 1.94020 1.94017 1.83150 1.91621 1.91707 1.91712 1.83228 1.94015 1.94012 1.91675 1.91682 1.91616 3.14118 -0.00027 1.07102 -1.06930 -3.14076 -0.00029 3.14118 -3.13964 1.07208 -1.06811 0.00003 -3.14156 -3.14153 0.00007 0.00000 -3.14151 3.14156 0.00004 -1.01875 1.01833 3.14136 2.12288 -2.12322 -0.00019 -3.14150 -0.00005 0.00009 3.14154 0.00072 -3.14100 -3.14087 0.00060 3.14148 -0.00016 0.00003 3.14158 3.14144 -0.00002 -0.00023 3.14149 -3.14147 0.00016 0.00000 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.000959 0.000263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.866283e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 10 10 10 11 12 12 12 13 13 13 6 12 8 13 11 5 7 10 6 11 9 8 14 9 15 16 17 18 19 20 21 22 23 24 25 1.3997 1.4661 1.3971 1.4679 1.2701 1.4337 1.4145 1.5165 1.4421 1.476 1.4053 1.4153 1.0934 1.4151 1.0918 1.1039 1.1039 1.104 1.1117 1.1067 1.1067 1.0995 1.0995 1.1065 1.1065 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 8 5 5 7 4 4 6 1 1 5 4 4 8 2 2 7 6 6 8 4 4 4 16 16 17 3 3 5 1 1 1 20 20 21 2 2 2 23 23 24 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 7 10 10 6 11 11 5 9 9 8 14 14 7 9 9 8 15 15 16 17 18 17 18 18 5 19 19 20 21 22 21 22 22 23 24 25 24 25 25 118.2365 118.0114 119.825 121.9164 118.2586 118.2652 123.3741 118.3606 115.8023 122.5145 121.6832 120.4596 118.6665 120.874 124.489 114.5734 120.9377 118.8294 122.905 118.2656 111.3748 111.3677 110.5148 104.9017 109.2566 109.2575 125.7555 119.849 114.3956 111.1661 111.1646 104.9398 109.7886 109.8391 109.8419 104.9853 111.1607 111.1593 109.8242 109.8275 109.7842 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 13 13 8 8 8 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 11 11 4 4 6 6 1 1 5 5 4 4 14 14 2 2 7 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 6 6 12 12 12 8 8 13 13 13 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 11 11 11 11 9 9 9 9 8 8 8 8 9 9 9 5 9 20 21 22 7 9 23 24 25 6 11 6 11 8 14 8 14 16 17 18 16 17 18 1 9 1 9 3 19 3 19 8 15 8 15 2 9 2 9 6 15 6 179.9755 -0.0168 61.3653 -61.2646 -179.9509 -0.0094 179.9825 -179.8937 61.4162 -61.2004 0.0016 -179.998 -179.9966 0.0038 0.0 -179.9957 179.9983 0.0025 -58.3693 58.3531 179.9901 121.6324 -121.6451 -0.0081 -179.9949 -0.0026 0.0046 179.997 0.0415 -179.9691 -179.958 0.0313 179.9938 -0.009 0.002 179.9992 179.9908 -0.0007 -0.0135 179.995 -179.9926 0.01 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:10,13,12,7,9,11,4,8,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6s8;s4;s3s5;s1;s2;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.746588 0.000000 3.894753 6.448159 0.000000 3.631486 3.709060 2.926167 0.000000 2.330525 4.169087 2.378259 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0.07298 0.02065 0.09290 -0.08447 0.06171 -0.08555 -0.00193 0.08903 0.01780 0.10959 0.17001 0.12730 -0.97562 -0.65578 0.25554 -0.13652 -0.35839 -0.43560 -0.25944 -0.20349 -1.51504 0.54009 -0.06722 -0.11608 -0.42543 -0.82255 -0.29550 -0.44241 -0.23502 -0.22749 -0.22459 0.08907 -0.06775 0.16229 0.03227 -0.04755 -0.07274 -0.11622 0.13775 -0.04261 0.02451 0.15098 -0.26755 0.08437 0.09864 0.05497 0.04620 0.26433 -0.07348 0.18964 0.12884 -0.05235 0.15122 0.08608 -0.02370 0.14472 0.02949 -0.07011 -0.05691 0.20240 0.34650 0.16418 0.02627 -0.06999 0.07931 0.17169 -0.14889 0.16322 0.53479 0.40679 0.32666 -0.25238 0.88605 -0.57802 1.08846 0.19929 -0.01363 0.08888 -0.03527 0.15975 0.39505 -1.78433 0.32880 -0.48910 0.58772 -0.87592 0.06685 0.07528 0.39050 -0.18924 0.05257 0.01898 0.31561 -0.20659 -0.21308 -0.11472 -0.16768 -0.10927 0.32571 -0.26384 -0.00133 -0.15424 -0.09191 -0.00632 0.01015 0.00862 -0.01307 -0.01093 -0.02531 -0.01339 0.03425 0.03084 -0.02335 1 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13226 0.85941 0.94117 0.89069 1.17958 0.97339 1.30487 0.38074 0.13949 0.47534 1.13228 0.85939 0.94409 0.88924 0.99276 1.15958 1.30055 0.16382 0.33843 0.47337 1.13244 0.85923 0.97162 0.84567 1.29110 1.16301 0.94988 0.38508 0.24848 0.35663 1.17442 0.81377 0.76317 0.39046 0.92719 0.92822 0.71928 -0.14402 -0.23673 0.18030 1.17422 0.81388 0.74221 0.47866 0.91222 0.89923 0.84673 -0.03356 -0.13401 0.25004 1.17444 0.81377 0.77893 0.30246 0.89915 0.85325 0.79330 0.00618 -0.10019 0.20187 1.17422 0.81403 0.74047 0.54214 0.92385 0.91371 0.84035 0.15845 0.24437 0.29674 1.17445 0.81387 0.78264 0.28902 0.77797 0.97464 0.78993 -0.05801 -0.11198 0.18848 1.17418 0.81408 0.73829 0.55042 0.90665 0.93109 0.85039 0.12715 0.17831 0.29062 1.17415 0.81426 0.72452 0.72792 0.94390 0.87557 0.93271 0.20971 0.16355 0.25126 1.17452 0.81385 0.79055 0.46861 0.93212 0.92764 0.67530 0.14682 0.13900 0.16632 1.17433 0.81426 0.75216 0.68404 0.96462 0.70839 0.97588 0.20407 0.07310 0.18208 1.17433 0.81427 0.75202 0.68367 0.84000 0.83496 0.97610 0.15190 0.12597 0.18354 0.51945 0.22133 0.51367 0.21137 0.50248 0.24542 0.50250 0.24542 0.51777 0.26627 0.51712 0.26834 0.51624 0.25573 0.51624 0.25573 0.51373 0.24003 0.51383 0.23993 0.51633 0.25493 0.51633 0.25492 4.7090 1.9945 0.1496 5.1161 -79.0078 -64.9673 -77.9290 -13.2003 -0.4133 -0.1839 -5.0397 9.0007 -3.9610 -13.2003 -0.4133 -0.1839 76.5206 45.2851 7.7775 2.2409 7.2695 5.1562 -7.2368 1.7858 3.0312 0.7470 -1931.5841 -1257.0319 -99.5148 -141.8500 -27.0609 -28.5705 -10.5931 -22.2410 -10.0508 -588.8691 -349.5564 -251.1394 -8.3165 -9.3545 11.8046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,13,12,7,9,11,4,8,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6s8;s4;s3s5;s1;s2;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.825511 0.000000 4.017022 6.587531 0.000000 3.717352 3.763962 3.011435 0.000000 2.407412 4.239296 2.445925 1.433669 0.000000 1.399661 3.661597 3.703617 2.468398 1.442051 0.000000 4.218458 2.488844 4.419304 1.414486 2.464415 2.820383 0.000000 3.731188 1.397110 5.195646 2.456329 2.845086 2.427992 1.415308 0.000000 2.459368 2.366144 4.920596 2.859852 2.486599 1.405313 2.462675 1.415067 0.000000 4.986966 5.005153 2.831124 1.516522 2.579565 3.880292 2.516310 3.828070 4.375568 0.000000 2.752688 5.711855 1.270078 2.561680 1.476017 2.506051 3.840279 4.319709 3.811235 3.047879 0.000000 1.466137 5.029514 5.478531 4.927566 3.756541 2.459745 5.120227 4.265401 2.850676 6.306972 4.217295 0.000000 6.150212 1.467893 7.300419 4.304991 5.151986 4.882394 2.890815 2.456205 3.718403 5.216432 6.611997 6.472116 0.000000 5.311637 2.775706 5.101311 2.163390 3.447816 3.913808 1.093435 2.187911 3.455892 2.683543 4.720448 6.190891 2.581178 0.000000 2.763360 2.532012 5.879426 3.950842 3.491453 2.198610 3.436138 2.158157 1.091779 5.465843 4.703582 2.553262 3.998101 4.337486 0.000000 5.206065 5.695874 2.557868 2.176844 2.896682 4.248578 3.263876 4.491309 4.899822 1.103874 3.013941 6.574448 5.949067 3.468478 5.976081 0.000000 5.205849 5.695922 2.558168 2.176761 2.896471 4.248367 3.263881 4.491261 4.899686 1.103881 3.013688 6.574380 5.949312 3.468542 5.975931 1.750376 0.000000 5.860161 4.950000 3.917206 2.166109 3.485588 4.634165 2.581812 3.996245 4.848743 1.103969 4.132812 7.093613 4.843827 2.275716 5.906784 1.800306 1.800322 0.000000 2.275535 6.198041 2.062618 3.507419 2.184013 2.632710 4.648299 4.853000 4.037304 4.151718 1.111678 3.647615 7.260198 5.616944 4.740300 4.087981 4.087476 5.227637 0.000000 2.132131 4.783407 5.998300 5.154192 4.126807 2.785011 5.169776 4.188989 2.840792 6.575973 4.747002 1.106671 6.225553 6.195133 2.349998 7.009262 6.779285 7.283238 4.281507 0.000000 2.132108 4.781938 5.997701 5.153179 4.126084 2.784280 5.168521 4.187660 2.839616 6.575027 4.746659 1.106666 6.223933 6.193831 2.348878 6.778547 7.008317 7.282191 4.281755 1.810714 0.000000 2.046874 6.128749 5.790568 5.747808 4.453516 3.329547 6.098763 5.331155 3.921456 7.032942 4.588372 1.099522 7.569150 7.183715 3.647030 7.212050 7.212164 7.900911 3.788455 1.805434 1.805460 0.000000 6.873436 2.048963 8.346361 5.370145 6.127422 5.696326 3.960893 3.327110 4.414309 6.315667 7.599932 6.997676 1.099498 3.675651 4.449748 7.037542 7.038267 5.928332 8.180010 6.667373 6.665224 8.094813 0.000000 6.424996 2.133441 7.200229 4.229673 5.205769 5.116657 2.880629 2.781383 4.091764 4.966588 6.616431 6.868480 1.106462 2.380650 4.499506 5.834316 5.556152 4.496782 7.338456 6.541349 6.785929 7.948687 1.805078 0.000000 6.423418 2.133421 7.197003 4.226673 5.203218 5.114869 2.877785 2.779847 4.090608 4.963227 6.613723 6.867449 1.106458 2.377421 4.499166 5.552703 5.831087 4.493405 7.336170 6.786620 6.539254 7.947406 1.805112 1.810325 0.000000 0.9624916 0.6276600 0.3827011 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5253 NPrTT= 26874 LenC2= 4904 LenP2D= 16796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.44D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.891143656974 -612.895818124131 -0.004674467157 -613.046459805538 -0.150641681407 -613.076833478490 -0.030373672952 -613.113964486511 -0.037131008021 -613.115127651364 -0.001163164853 -613.115232621166 -0.000104969802 -613.115265120917 -0.000032499752 -613.115266682068 -0.000001561150 -613.115380773318 -0.000114091250 -613.115380922014 -0.000000148696 -613.115381009681 -0.000000087667 -613.115381079568 -0.000000069887 -613.115381084742 -0.000000005174 -613.115381085582 -0.000000000840 -613.115381085623 -0.000000000041 -613.115381085631 -0.000000000008 -613.115381086 17 6.109674563031e+02 -3.001195205786e+03 9.927929983807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85265269e+00 7.84711164e-01 5.88532122e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009443988 0.009985194 -0.000064765 0.012157016 0.006956469 0.000396603 -0.044006689 -0.063087216 -0.002127469 0.001337490 -0.002573877 -0.000021983 0.002447701 -0.001368898 0.000035258 -0.002423272 -0.002793521 -0.000106892 -0.000344558 -0.001208884 -0.000023126 -0.003640094 0.010234467 0.000095500 -0.005863861 -0.003200524 -0.000192892 -0.013778552 -0.015520863 -0.000562188 0.032386369 0.053709304 0.001663777 -0.012977026 -0.001655770 -0.000356794 0.005984708 0.011397694 0.000353365 0.003473530 -0.005733986 -0.000001159 0.003306213 0.004498733 0.000157288 0.001127647 -0.000751289 -0.000894706 0.001070098 -0.000769945 0.000903468 0.008214343 -0.001503116 0.000172514 -0.000904992 0.006278919 0.000079748 0.005315357 0.004875132 -0.004601446 0.005075848 0.004694080 0.005015180 0.003153658 0.007649669 0.000203592 0.005040714 -0.006378102 0.000027172 0.001769586 -0.006780663 -0.004866806 0.001522753 -0.006953006 0.004716759 0.063087216 0.012555410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.126412096647 -613.126458819972 -0.000046723325 -613.126446883880 0.000011936092 -613.126461400410 -0.000014516530 -613.126461768747 -0.000000368337 -613.126461853157 -0.000000084410 -613.126461857427 -0.000000004270 -613.126461857634 -0.000000000208 -613.126461857673 -0.000000000038 -613.126461857685 -0.000000000012 -613.126461858 10 6.102027336367e+02 -2.976944795308e+03 9.810975660551e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.808400 -18.805305 -18.738087 -9.982394 -9.981967 -9.962306 -9.962004 -9.960243 -9.933373 -9.912514 -9.911365 -9.908816 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1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85939 0.94301 0.90136 1.17036 0.95874 1.30559 0.38257 0.14874 0.47801 1.13233 0.85936 0.94599 0.90075 0.98035 1.14743 1.30135 0.17912 0.33862 0.47683 1.13255 0.85916 0.97554 0.86938 1.26972 1.14364 0.94668 0.39536 0.27796 0.36685 1.17447 0.81379 0.76101 0.42917 0.91675 0.91591 0.71560 -0.14085 -0.21552 0.18054 1.17427 0.81392 0.74223 0.49363 0.90634 0.88744 0.83980 -0.04948 -0.15511 0.25182 1.17449 0.81382 0.77567 0.34186 0.88775 0.83910 0.79046 0.01953 -0.10080 0.20552 1.17427 0.81404 0.74161 0.55246 0.91810 0.90794 0.82915 0.14108 0.23420 0.29793 1.17450 0.81389 0.77983 0.31833 0.76781 0.96488 0.78642 -0.05122 -0.10723 0.19103 1.17422 0.81409 0.73885 0.55775 0.90055 0.92943 0.84215 0.12054 0.16306 0.29103 1.17418 0.81428 0.72523 0.72858 0.94176 0.85644 0.93662 0.20690 0.15712 0.25288 1.17460 0.81389 0.78826 0.49576 0.91904 0.91490 0.66207 0.14328 0.13620 0.18261 1.17435 0.81430 0.74914 0.69015 0.95173 0.71357 0.96843 0.20603 0.07925 0.18587 1.17435 0.81431 0.74899 0.68965 0.84624 0.82010 0.96842 0.15851 0.12633 0.18765 0.51550 0.23395 0.51032 0.22075 0.50380 0.24303 0.50381 0.24308 0.51418 0.27814 0.51260 0.27120 0.51132 0.26172 0.51132 0.26172 0.51256 0.23876 0.51267 0.23945 0.51143 0.26121 0.51144 0.26125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.280066 -0.262125 -0.236822 0.449132 0.095134 0.252600 -0.610788 0.361772 -0.531652 -0.794004 -0.230602 -0.532822 -0.534548 0.250543 0.268931 0.253171 0.253114 0.207679 0.216196 0.226964 0.226956 0.248685 0.247883 0.227359 0.227311 0.00000 2.02580930e+00 7.97256900e-01 6.30583199e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1491 2.0264 0.1603 5.5358 -80.7525 -64.1765 -78.4888 -14.1638 -0.4622 -0.1839 -6.2799 10.2961 -4.0161 -14.1638 -0.4622 -0.1839 91.7538 49.5486 7.9400 5.0759 6.8603 5.5059 -5.5231 1.1709 3.1661 0.8059 -1988.9052 -1282.6755 -100.7909 -166.1188 -28.3387 -35.8680 -10.8192 -23.0747 -10.4066 -611.3411 -360.1273 -261.0215 -9.0292 -9.8490 12.0389 0 -613.1264619 7.192E-9 1.812E-5 -4.6689734,7.6548813,-2.9859079,-10.5304066,-0.3436452,-0.1367499 C01 [X(C10H12O3)] 2.0258093 0.7972569 0.0630583 @ 0.000020458 0.000007282 0.000000252 0.000011149 -0.000023476 -0.000003964 -0.000006965 -0.000033494 -0.000005710 -0.000008474 -0.000042889 -0.000000576 -0.000066015 0.000001043 -0.000005438 0.000011475 0.000017457 -0.000001204 -0.000005502 -0.000003486 0.000000073 0.000016278 -0.000003114 0.000005694 -0.000013949 0.000048303 0.000001681 0.000044648 0.000048833 -0.000001880 0.000022332 -0.000005275 0.000004351 0.000005730 -0.000054799 -0.000002529 -0.000017666 0.000016836 0.000006795 0.000003041 -0.000001952 0.000001089 0.000000449 0.000013705 0.000001308 -0.000024506 -0.000008339 0.000005548 -0.000023626 -0.000007743 -0.000007820 0.000000470 0.000003083 -0.000000157 0.000010073 0.000036682 -0.000004610 0.000009161 -0.000000474 -0.000013578 0.000006804 -0.000000714 0.000013217 -0.000006420 0.000000351 -0.000001921 0.000003880 0.000001751 0.000004275 0.000005313 -0.000004274 -0.000009852 0.000001860 -0.000005297 0.000014957 168.10519999999997 AuxInfo=1/0/N:10,13,12,7,9,11,4,8,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6s8;s4;s3s5;s1;s2;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000251691 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:10,13,12,7,9,11,4,8,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6s8;s4;s3s5;s1;s2;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5835.inp" -scrdir="/scratch/" chk=000251691-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 000251691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000170 0.000045 0.005648 0.001707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.603396e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.5180146733 154 360 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,13,12,7,9,11,4,8,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6s8;s4;s3s5;s1;s2;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.825511 0.000000 4.017021 6.587531 0.000000 3.717352 3.763963 3.011434 0.000000 2.407411 4.239296 2.445925 1.433669 0.000000 1.399661 3.661597 3.703616 2.468398 1.442050 0.000000 4.218457 2.488844 4.419303 1.414486 2.464415 2.820382 0.000000 3.731188 1.397111 5.195646 2.456329 2.845086 2.427992 1.415308 0.000000 2.459368 2.366144 4.920596 2.859853 2.486599 1.405313 2.462674 1.415067 0.000000 4.986967 5.005153 2.831125 1.516522 2.579566 3.880292 2.516309 3.828070 4.375569 0.000000 2.752687 5.711855 1.270078 2.561680 1.476017 2.506050 3.840279 4.319708 3.811235 3.047880 0.000000 1.466138 5.029514 5.478531 4.927567 3.756541 2.459746 5.120227 4.265401 2.850677 6.306973 4.217295 0.000000 6.150212 1.467894 7.300419 4.304991 5.151987 4.882394 2.890815 2.456205 3.718403 5.216433 6.611997 6.472117 0.000000 5.311638 2.775706 5.101311 2.163391 3.447817 3.913809 1.093437 2.187911 3.455892 2.683543 4.720449 6.190892 2.581178 0.000000 2.763360 2.532012 5.879425 3.950843 3.491452 2.198610 3.436137 2.158157 1.091779 5.465844 4.703581 2.553262 3.998101 4.337487 0.000000 5.206065 5.695875 2.557868 2.176844 2.896683 4.248578 3.263877 4.491309 4.899822 1.103874 3.013942 6.574449 5.949068 3.468479 5.976081 0.000000 5.205849 5.695922 2.558169 2.176760 2.896471 4.248366 3.263880 4.491261 4.899686 1.103881 3.013688 6.574380 5.949312 3.468542 5.975931 1.750376 0.000000 5.860160 4.950000 3.917206 2.166108 3.485589 4.634164 2.581812 3.996244 4.848742 1.103969 4.132811 7.093613 4.843827 2.275716 5.906783 1.800306 1.800322 0.000000 2.275535 6.198041 2.062617 3.507419 2.184013 2.632710 4.648299 4.853000 4.037304 4.151718 1.111678 3.647615 7.260199 5.616945 4.740300 4.087981 4.087476 5.227637 0.000000 2.132132 4.783406 5.998300 5.154192 4.126808 2.785011 5.169776 4.188989 2.840792 6.575974 4.747002 1.106671 6.225554 6.195134 2.349998 7.009263 6.779285 7.283238 4.281508 0.000000 2.132108 4.781938 5.997700 5.153179 4.126084 2.784281 5.168520 4.187660 2.839616 6.575028 4.746659 1.106666 6.223934 6.193832 2.348878 6.778548 7.008318 7.282191 4.281755 1.810714 0.000000 2.046874 6.128749 5.790568 5.747809 4.453516 3.329548 6.098763 5.331155 3.921456 7.032943 4.588372 1.099522 7.569151 7.183716 3.647030 7.212050 7.212164 7.900911 3.788455 1.805434 1.805460 0.000000 6.873436 2.048962 8.346361 5.370145 6.127421 5.696326 3.960893 3.327110 4.414309 6.315666 7.599931 6.997676 1.099498 3.675650 4.449748 7.037542 7.038267 5.928331 8.180010 6.667372 6.665224 8.094813 0.000000 6.424996 2.133441 7.200229 4.229673 5.205769 5.116657 2.880629 2.781383 4.091764 4.966588 6.616431 6.868480 1.106462 2.380649 4.499506 5.834316 5.556151 4.496781 7.338456 6.541349 6.785929 7.948688 1.805078 0.000000 6.423418 2.133421 7.197004 4.226674 5.203218 5.114870 2.877786 2.779848 4.090608 4.963227 6.613723 6.867450 1.106459 2.377421 4.499166 5.552704 5.831088 4.493405 7.336170 6.786620 6.539254 7.947407 1.805111 1.810326 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:10,13,12,7,9,11,4,8,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6s8;s4;s3s5;s1;s2;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9624915 0.6276600 0.3827011 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= 5253 NPrTT= 26874 LenC2= 4904 LenP2D= 16796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.44D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.908835868633 -612.877063789054 0.031772079579 -613.048436099193 -0.171372310139 -613.090138863319 -0.041702764126 -613.124466776743 -0.034327913425 -613.126279664632 -0.001812887888 -613.126437896700 -0.000158232068 -613.126475348458 -0.000037451758 -613.126477914423 -0.000002565965 -613.126474732875 0.000003181548 -613.126474632132 0.000000100743 -613.126474888731 -0.000000256599 -613.126474903935 -0.000000015204 -613.126474925155 -0.000000021220 -613.126474926143 -0.000000000988 -613.126474926188 -0.000000000045 -613.126474926206 -0.000000000019 -613.126474926 17 6.102026162621e+02 -2.976944414309e+03 9.810973084474e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 5.04D+02 1.68D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 1.68D+02 2.22D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 8.24D-01 9.84D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 6.35D-04 2.94D-03. 50 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.03D-07 3.29D-05. 8 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 4.39D-12 2.83D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 1.22D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.123 -4.328 144.142 -0.005 0.005 62.470 360.561 -38.528 270.295 -0.022 0.027 95.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT986.800S Thu Feb 8 19:36:31 2018 -18.80841 -18.80530 -18.73809 -9.98240 -9.98197 -9.96231 -9.96201 -9.96024 -9.93338 -9.91251 -9.91137 -9.90883 -9.88363 -0.98453 -0.98203 -0.92534 -0.78895 -0.71515 -0.70624 -0.65493 -0.64560 -0.63168 -0.56489 -0.54022 -0.51018 -0.48825 -0.46712 -0.45015 -0.42678 -0.42482 -0.42184 -0.40135 -0.39080 -0.37778 -0.37482 -0.35748 -0.34690 -0.34278 -0.33937 -0.32592 -0.32053 -0.30421 -0.29684 -0.29205 -0.25864 -0.21273 -0.20112 -0.18110 -0.08368 -0.03456 0.00415 0.02976 0.03342 0.07891 0.08428 0.09605 0.10842 0.11247 0.12807 0.14121 0.15354 0.15543 0.15954 0.16047 0.16284 0.17701 0.18646 0.19131 0.19555 0.20962 0.21876 0.22549 0.23169 0.25266 0.25589 0.26901 0.27806 0.28232 0.29149 0.29286 0.30016 0.31192 0.31813 0.32013 0.33947 0.37048 0.37922 0.38621 0.39115 0.40036 0.40352 0.41559 0.42430 0.43162 0.43310 0.45523 0.46388 0.46966 0.48523 0.54762 0.55588 0.57525 0.59953 0.61459 0.64708 0.68807 0.70487 0.72514 0.72917 0.76462 0.76899 0.79468 0.80758 0.82211 0.84924 0.87376 0.89674 0.91329 0.94019 0.96138 0.96662 1.02977 1.03654 1.04135 1.04610 1.07677 1.08603 1.09923 1.10363 1.11313 1.14890 1.17838 1.20434 1.25031 1.28527 1.32625 1.34293 1.42261 1.70078 1.75417 1.81009 22.26228 22.49980 22.50303 22.52250 22.57339 22.60100 22.64527 22.69484 22.71482 22.79299 41.52733 41.55254 41.56987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.280110 -0.262073 -0.236833 0.449130 0.095013 0.252777 -0.610597 0.361703 -0.531821 -0.793910 -0.230618 -0.532834 -0.534671 0.250513 0.268977 0.253149 0.253094 0.207674 0.216195 0.226959 0.226950 0.248693 0.247893 0.227396 0.227352 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.280110 -0.262073 -0.236833 0.449130 0.095013 0.252777 -0.360085 0.361703 -0.262845 -0.079992 -0.014422 0.169767 0.167970 0.00000 -1.95873774e+00 9.52638793e-01 1.10993622e-04 1.73122815e+02 -4.32820224e+00 1.44142143e+02 -5.23845268e-03 4.85280892e-03 6.24704713e+01 -5.5337 -0.0010 -0.0008 -0.0006 3.7174 7.2486 64.4401 86.0544 105.2606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.4357 86.0239 105.2581 144.8759 173.0355 175.9100 187.3886 198.1404 208.0249 237.1549 267.1431 268.8258 336.5615 341.0157 361.7330 413.5287 487.6120 524.1460 562.8957 564.1174 632.1812 661.5794 735.5497 778.7383 829.7768 856.7906 885.3331 936.3482 981.2405 1001.3465 1024.0548 1042.0325 1078.6031 1110.3849 1111.5269 1143.6447 1157.5211 1164.3651 1192.1810 1250.4732 1301.3882 1365.5234 1396.6072 1408.6714 1417.1672 1437.3347 1441.6505 1447.2961 1461.3232 1467.0415 1468.2246 1468.4080 1474.5387 1482.1741 1560.6093 1594.3421 1614.0376 2959.8755 2968.2730 2969.8100 2990.6309 3059.8378 3061.9489 3078.2642 3090.2615 3130.5657 3130.7485 3157.2367 3186.7912 4.3759 3.0336 3.9852 1.5861 3.5397 1.6978 1.7989 4.6599 1.5212 1.4209 3.8447 1.7523 3.6889 4.1295 4.6818 4.2877 5.9462 4.9766 3.1885 5.8057 4.2057 4.3350 2.4409 4.2525 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