Gaussian 09 GINC-KIMIK2073 CBGUSER 000276896 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:11,10,13,9,16,12,8,14,7,6,15,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:24OOO1NN1C3C3C3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s13;s3s4s14;s5s14;s9;s10;s11;s12;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4157.inp" -scrdir="/scratch/" chk=000276896.chk nprocshared=4 mem=3GB #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 000276896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 14 6 12 7 12 15 15 23 24 16 7 9 10 9 11 13 17 11 18 19 20 21 14 22 15 16 1.3878 1.466 1.3838 1.4683 1.2218 1.388 1.0046 1.0105 1.1572 1.4315 1.3724 1.3759 1.4264 1.3972 1.4664 1.0875 1.4144 1.0875 1.0924 1.0981 1.0982 1.3514 1.1079 1.5056 1.4253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 15 15 23 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 1 2 2 20 8 8 14 13 13 15 3 3 4 1 2 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 12 23 24 24 7 9 9 6 10 10 11 13 13 8 17 17 11 18 18 10 19 19 2 20 21 20 21 21 14 22 22 15 16 16 4 14 14 106.0892 106.1697 124.4321 119.0585 116.4921 109.8476 127.882 122.2698 109.9015 128.1592 121.9389 121.412 116.9807 121.5924 116.0766 122.178 121.7424 116.2036 122.3685 121.427 122.0917 120.0168 117.8888 107.9913 107.9228 107.9511 107.8111 107.8131 117.0492 126.5329 115.0967 118.3665 117.7815 123.6991 118.5132 120.0108 121.9381 118.0509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 5 5 16 16 14 14 1 1 -1 -2 180.5022 estimate D2E/DX2|estimate D2E/DX2 179.7016 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 12 12 6 6 6 12 12 7 7 7 23 23 24 24 1 1 9 9 1 1 7 7 2 2 6 6 11 11 13 13 9 9 13 13 9 9 11 11 7 7 18 18 8 8 22 22 13 13 16 16 1 1 1 1 1 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 6 6 12 12 12 7 7 12 12 12 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 7 9 2 20 21 6 10 1 20 21 3 14 3 14 2 10 2 10 8 17 8 17 11 18 11 18 6 17 6 17 10 19 10 19 14 22 14 22 8 19 8 19 15 16 15 16 3 4 3 4 0.1314 179.8558 -0.2513 -116.5494 116.064 -0.1994 -179.9646 0.2778 116.6487 -116.1273 178.966 -1.1835 0.5338 -179.6156 0.0444 179.8268 -179.6984 0.084 179.5227 0.1377 -0.7839 179.8312 -179.7738 -0.1181 0.4864 -179.8579 0.9323 -179.6799 179.5473 -1.0648 -0.3922 178.9927 -178.9432 0.4417 137.8083 -41.4531 -43.5793 137.1593 -0.3301 -179.7275 -179.9892 0.6133 179.8164 -1.1061 -0.9437 178.1338 -1.1479 179.0046 179.7255 -0.122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5607 LenP2D= 19070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.23D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00554 0.00696 0.01004 0.01716 0.01787 0.01823 0.01831 0.01850 0.01882 0.01984 0.02008 0.02019 0.02034 0.02118 0.02189 0.02241 0.02734 0.04853 0.06011 0.07379 0.07477 0.09508 0.11488 0.11775 0.14758 0.14875 0.15999 0.16017 0.16025 0.16050 0.22185 0.23016 0.23229 0.24170 0.24638 0.24752 0.24973 0.25028 0.25295 0.26992 0.29783 0.32529 0.32924 0.33525 0.33841 0.33886 0.34690 0.35102 0.35129 0.35228 0.37601 0.39587 0.39909 0.41688 0.41945 0.44514 0.45450 0.45692 0.46574 0.47060 0.48033 0.48328 0.50108 0.56499 0.88069 1.18265 RFO step: Lambda=-2.31288412D-07. 1 2 3 0.00170927 0.00000143 0.00000000 0.00000110 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.67541 2.80834 2.65761 2.82343 2.39656 2.60933 1.92732 1.92545 2.26914 2.67220 2.62487 2.64592 2.72065 2.70341 2.75369 2.06681 2.67130 2.06429 2.06381 2.08369 2.08442 2.61230 2.08152 2.87405 2.70179 1.84590 1.84542 2.13746 2.05938 2.08635 1.92549 2.23006 2.12764 1.93210 2.22607 2.12502 2.08345 2.02966 2.17007 2.05697 2.11723 2.10898 2.04507 2.11701 2.12111 2.12822 2.09249 2.06247 1.87572 1.90690 1.90699 1.89786 1.89742 1.97631 2.30112 2.02632 1.95575 2.03846 2.18794 2.05678 2.13822 2.12245 2.02252 3.20583 3.14325 0.01024 -3.13340 -0.01577 -2.07214 2.04013 -0.00954 3.13409 0.01554 2.07777 -2.04656 -3.14131 0.00069 -0.00039 -3.14157 -0.00042 3.13927 -3.14011 -0.00041 -3.13944 0.00225 -0.00011 3.14158 3.13984 -0.00190 0.00049 -3.14126 0.00051 -3.14117 -3.14066 0.00085 -0.00044 3.14131 3.14070 -0.00074 3.13954 -0.00237 -0.00160 3.13966 -0.00007 3.14137 -3.14150 -0.00007 3.14068 -0.00025 -0.00060 -3.14153 0.00236 -3.13964 -3.13985 0.00134 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00003 -0.00004 0.00005 0.00002 0.00002 0.00007 0.00004 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00006 -0.00004 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00009 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00012 -0.00007 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00010 -0.00004 0.00006 0.00013 0.00001 0.00000 -0.00012 0.00014 0.00006 0.00015 0.00013 0.00019 -0.00027 0.00001 -0.00013 0.00001 0.00008 -0.00004 -0.00004 -0.00001 0.00001 0.00011 0.00002 -0.00014 -0.00011 0.00024 -0.00010 -0.00014 0.00001 0.00004 -0.00005 0.00006 -0.00011 0.00005 -0.00008 0.00012 -0.00003 0.00003 -0.00002 -0.00001 -0.00006 -0.00013 0.00020 0.00011 -0.00022 0.00010 0.00018 -0.00012 -0.00011 -0.00008 -0.00008 0.00021 0.00012 0.00001 -0.00013 -0.00006 0.00010 -0.00004 -0.00018 0.00005 0.00012 -0.00049 -0.00090 0.00003 -0.00003 -0.00003 0.00003 -0.00008 0.00000 0.00011 0.00002 -0.00006 0.00010 0.00024 -0.00039 0.00041 -0.00021 -0.00002 -0.00012 0.00004 -0.00007 0.00012 -0.00009 0.00005 -0.00015 -0.00009 -0.00003 0.00003 0.00009 -0.00001 0.00019 0.00011 0.00031 -0.00002 0.00005 -0.00015 -0.00007 0.00180 0.00208 0.00192 0.00220 0.00001 -0.00006 -0.00005 -0.00012 0.00046 0.00027 0.00019 0.00000 -0.00026 0.00036 -0.00008 0.00054 0.00006 -0.00012 0.00011 0.00006 0.00001 -0.00009 0.00000 -0.00006 0.00011 -0.00010 -0.00002 -0.00007 0.00001 -0.00006 -0.00005 -0.00003 0.00008 -0.00001 -0.00005 0.00003 0.00004 0.00007 -0.00001 0.00007 -0.00015 0.00001 -0.00004 -0.00031 0.00016 0.00015 0.00002 -0.00005 0.00003 -0.00001 0.00007 -0.00006 0.00002 -0.00036 0.00034 0.00001 -0.00004 0.00003 0.00010 0.00016 -0.00026 -0.00010 0.00032 -0.00023 0.00002 0.00008 0.00010 -0.00001 0.00001 -0.00019 0.00035 -0.00020 -0.00015 0.00001 0.00001 -0.00001 0.00009 -0.00008 -0.00001 0.00077 -0.00098 0.00002 -0.00009 -0.00004 -0.00008 0.00004 -0.00003 0.00001 0.00004 0.00014 -0.00009 0.00029 0.00023 -0.00016 -0.00023 0.00000 -0.00003 0.00011 0.00008 -0.00010 0.00009 -0.00023 -0.00003 0.00007 0.00004 0.00011 0.00007 0.00020 0.00000 0.00006 -0.00013 -0.00001 -0.00010 0.00013 0.00004 0.00038 0.00094 0.00024 0.00080 -0.00014 -0.00005 -0.00010 -0.00001 0.00050 0.00015 -0.00004 -0.00039 -0.00009 -0.00002 0.00023 0.00030 0.00004 -0.00010 0.00001 0.00002 0.00007 0.00004 0.00001 -0.00006 0.00000 0.00004 0.00005 0.00008 0.00014 0.00012 -0.00032 -0.00002 -0.00005 0.00000 0.00003 0.00000 0.00001 0.00006 0.00000 0.00017 -0.00012 -0.00013 -0.00015 -0.00007 0.00007 0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00004 0.00000 -0.00007 -0.00024 0.00031 0.00004 -0.00006 0.00002 0.00004 0.00003 -0.00007 0.00001 0.00011 -0.00012 0.00020 -0.00003 -0.00002 -0.00010 -0.00006 0.00002 0.00047 -0.00019 -0.00028 -0.00005 0.00011 -0.00006 -0.00009 -0.00002 0.00011 0.00028 -0.00188 0.00005 -0.00012 -0.00007 -0.00005 -0.00004 -0.00003 0.00012 0.00006 0.00008 0.00001 0.00053 -0.00016 0.00025 -0.00044 -0.00001 -0.00015 0.00015 0.00001 0.00001 0.00000 -0.00018 -0.00019 -0.00002 0.00001 0.00014 0.00017 0.00018 0.00019 0.00017 0.00018 -0.00003 -0.00005 -0.00001 -0.00003 0.00218 0.00302 0.00216 0.00300 -0.00013 -0.00011 -0.00015 -0.00014 0.00097 0.00043 0.00015 -0.00039 -0.00035 0.00034 0.00015 0.00083 2.67545 2.80823 2.65762 2.82345 2.39663 2.60937 1.92733 1.92539 2.26914 2.67224 2.62492 2.64600 2.72079 2.70353 2.75337 2.06679 2.67125 2.06428 2.06383 2.08369 2.08443 2.61236 2.08152 2.87423 2.70166 1.84577 1.84527 2.13738 2.05944 2.08636 1.92553 2.23005 2.12761 1.93214 2.22603 2.12501 2.08338 2.02941 2.17039 2.05701 2.11717 2.10900 2.04511 2.11703 2.12104 2.12824 2.09260 2.06235 1.87592 1.90686 1.90697 1.89776 1.89735 1.97634 2.30160 2.02612 1.95547 2.03841 2.18805 2.05672 2.13813 2.12242 2.02264 3.20610 3.14136 0.01029 -3.13353 -0.01584 -2.07219 2.04009 -0.00956 3.13421 0.01561 2.07785 -2.04655 -3.14078 0.00053 -0.00014 3.14117 -0.00043 3.13912 -3.13996 -0.00040 -3.13942 0.00225 -0.00028 3.14139 3.13982 -0.00190 0.00063 -3.14109 0.00070 -3.14098 -3.14049 0.00102 -0.00047 3.14126 3.14068 -0.00077 -3.14146 0.00065 0.00056 -3.14052 -0.00020 3.14126 3.14153 -0.00020 -3.14154 0.00018 -0.00045 3.14127 0.00201 -3.13930 -3.13970 0.00218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000029 0.005700 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.951807e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 14 6 12 7 12 15 15 23 24 16 7 9 10 9 11 13 17 11 18 19 20 21 14 22 15 16 1.4158 1.4861 1.4063 1.4941 1.2682 1.3808 1.0199 1.0189 1.2008 1.4141 1.389 1.4002 1.4397 1.4306 1.4572 1.0937 1.4136 1.0924 1.0921 1.1026 1.103 1.3824 1.1015 1.5209 1.4297 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 7 15 15 23 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 1 2 2 20 8 8 14 13 13 15 3 3 4 1 2 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 12 23 24 24 7 9 9 6 10 10 11 13 13 8 17 17 11 18 18 10 19 19 2 20 21 20 21 21 14 22 22 15 16 16 4 14 14 105.7623 105.7349 122.4673 117.9937 119.539 110.3224 127.773 121.9045 110.701 127.5445 121.7545 119.373 116.2909 124.3361 117.8559 121.3086 120.8356 117.1739 121.2956 121.5305 121.9382 119.891 118.1708 107.4709 109.2572 109.2626 108.7393 108.7139 113.2343 131.8447 116.0993 112.056 116.7953 125.3598 117.8448 122.5107 121.6074 115.8819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 5 16 14 1 -1 183.6803 -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 12 12 6 6 6 12 12 7 7 7 23 23 24 24 1 1 9 9 1 1 7 7 2 2 6 6 11 11 13 13 9 9 13 13 9 9 11 11 7 7 18 18 8 8 22 22 13 13 16 1 1 1 1 1 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 6 6 12 12 12 7 7 12 12 12 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 7 9 2 20 21 6 10 1 20 21 3 14 3 14 2 10 2 10 8 17 8 17 11 18 11 18 6 17 6 17 10 19 10 19 14 22 14 22 8 19 8 19 15 16 15 16 3 4 3 0.5866 -179.5308 -0.9034 -118.7249 116.8907 -0.5463 179.5702 0.8906 119.0476 -117.259 -179.9841 0.0393 -0.0222 180.0012 -0.0242 179.8672 -179.9148 -0.0235 -179.8765 0.1287 -0.0062 179.999 179.8998 -0.1091 0.0279 -179.9809 0.0295 -179.9758 -179.9464 0.0484 -0.025 179.984 179.9488 -0.0422 -180.1174 -0.136 -0.0919 -180.1105 -0.0038 179.9874 180.0051 -0.0037 -180.0525 -0.0143 -0.0346 180.0037 0.1353 -179.8879 -179.9 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85930 0.95127 0.89819 0.96057 1.32514 1.14636 0.15391 0.45845 0.36154 1.13235 0.85929 0.95208 0.89732 1.03233 1.31997 1.07870 0.23634 0.45875 0.27164 1.13243 0.85927 0.96986 0.83654 1.30393 1.05945 1.05126 0.44700 0.28435 0.29208 1.15911 0.83129 0.82595 0.72704 0.97555 1.07715 1.09885 0.21556 0.34940 0.38560 1.16034 0.82966 0.94455 0.74895 0.81730 0.97380 0.95529 0.20092 0.17867 0.18500 1.17435 0.81391 0.77449 0.29560 0.87803 0.85602 0.84561 -0.05014 0.20081 0.01460 1.17437 0.81392 0.77688 0.30252 0.77160 0.84260 0.96013 -0.02811 0.19817 0.01131 1.17429 0.81397 0.75339 0.39992 0.90304 0.80763 0.91936 -0.15103 0.20884 -0.27018 1.17427 0.81405 0.74410 0.55896 0.89942 0.80698 0.94971 0.10238 0.23639 0.20903 1.17429 0.81413 0.74743 0.52841 0.90969 0.79894 0.94367 0.04188 0.23879 0.14642 1.17435 0.81402 0.75208 0.55139 0.92468 0.76746 0.93156 0.13589 0.22937 0.07272 1.17459 0.81395 0.77994 0.61258 0.82587 1.03141 0.65412 0.05487 0.21914 0.05230 1.17443 0.81382 0.75871 0.62056 0.92543 0.82821 0.83550 0.01145 0.17882 0.18708 1.17426 0.81400 0.75294 0.38428 0.93062 0.86396 0.85876 -0.06472 0.03194 0.06791 1.17449 0.81400 0.79321 0.20616 0.88954 0.81246 0.80710 0.12927 0.10346 0.11655 1.17453 0.81350 0.77991 0.33545 0.80131 0.89105 0.88055 0.25380 0.17800 0.18558 0.51204 0.21283 0.51194 0.22355 0.51450 0.22367 0.51593 0.23908 0.51588 0.23858 0.50145 0.22314 0.49661 0.16201 0.49191 0.16979 2.0989 0.0601 -0.1095 2.1026 -67.6767 -99.4250 -96.0450 5.3697 -6.9742 6.8843 20.0388 -11.7094 -8.3294 5.3697 -6.9742 6.8843 -22.2412 4.8108 1.3313 25.1986 -44.0327 0.4185 16.4325 7.8536 -13.1977 -15.8006 -3665.8181 -393.7341 -699.5805 170.3663 -199.2891 -44.7183 156.1393 136.1127 151.5588 -921.9808 -1047.9630 -213.0817 102.3383 24.2788 -21.3582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:11,10,13,9,16,12,8,14,7,6,15,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:24OOO1NN1C3C3C3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s13;s3s4s14;s5s14;s9;s10;s11;s12;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402925 0.000000 7.320322 8.388004 0.000000 8.672224 9.182718 2.323203 0.000000 7.706834 7.291466 4.797982 3.467934 0.000000 1.415763 2.320205 6.280420 7.415845 6.291834 0.000000 2.322619 1.406347 7.028828 7.776493 6.001428 1.414067 0.000000 3.781543 4.202848 4.249396 5.040293 4.066424 2.422996 2.809996 0.000000 2.518510 3.636111 4.898948 6.153934 5.505921 1.389020 2.450532 1.439704 0.000000 3.650329 2.517561 6.650503 6.994140 4.788559 2.458457 1.400158 2.486841 2.885069 0.000000 4.191076 3.749029 5.316896 5.581810 3.616106 2.790476 2.401354 1.430583 2.477856 1.413591 0.000000 1.486108 1.494095 8.574843 9.711648 8.275113 2.314299 2.312959 4.681345 3.677219 3.687067 4.659028 0.000000 4.976535 5.653535 2.812935 3.698198 3.633453 3.728188 4.265833 1.457190 2.460611 3.843900 2.553748 6.036466 0.000000 6.303449 6.724098 2.437863 2.460305 2.629155 4.997167 5.317751 2.592678 3.806286 4.599583 3.189902 7.273621 1.382369 0.000000 7.394549 8.100047 1.268206 1.380799 3.570993 6.193798 6.700174 3.900133 4.881659 6.086909 4.686980 8.505978 2.473782 1.520884 0.000000 6.944055 6.874535 3.692846 2.791508 1.200778 5.549988 5.506914 3.182893 4.592608 4.475545 3.127193 7.685227 2.498517 1.429724 2.527543 0.000000 2.830595 4.488519 4.554699 6.174244 6.126480 2.168974 3.445746 2.209787 1.093707 3.978760 3.475405 4.218789 2.671123 4.045378 4.820639 5.089857 0.000000 4.499715 2.830426 7.506585 7.589820 4.960243 3.451895 2.177780 3.481106 3.977386 1.092374 2.192390 4.228245 4.741965 5.303262 6.820979 4.907690 5.071053 0.000000 5.281487 4.655900 5.306946 5.108035 2.635867 3.882593 3.387435 2.190093 3.469040 2.156069 1.092119 5.686561 2.808495 2.939403 4.451322 2.408797 4.383594 2.500643 0.000000 2.122549 2.122891 9.191279 10.360975 8.933535 3.048885 3.044159 5.372111 4.351501 4.356056 5.347945 1.102641 6.701182 7.939125 9.151059 8.354391 4.818209 4.819746 6.354955 0.000000 2.122908 2.122854 9.170090 10.337771 8.909969 3.036031 3.031391 5.352752 4.335237 4.340097 5.328842 1.103028 6.680471 7.916572 9.128679 8.330845 4.803544 4.805546 6.335017 1.841762 0.000000 5.027626 6.142214 2.304256 3.875035 4.599333 3.982456 4.821547 2.179203 2.597026 4.666038 3.502311 6.271084 1.101491 2.065862 2.504350 3.415342 2.330717 5.645052 3.888142 6.901643 6.882484 0.000000 8.939806 9.183534 3.245967 1.019895 2.759071 7.613266 7.789775 5.191834 6.447713 6.854318 5.470628 9.859138 4.009551 2.641470 2.111578 2.409746 6.630608 7.317236 4.818451 10.516064 10.492480 4.430771 0.000000 9.459233 10.105512 2.546319 1.018904 4.434675 8.253761 8.700039 5.925910 6.946967 7.971792 6.558202 10.563525 4.527078 3.392515 2.065308 3.809666 6.849278 8.594260 6.119724 11.202853 11.179783 4.518844 1.761537 0.000000 1.4063550 0.2370793 0.2031578 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6328 NPrTT= 33256 LenC2= 5565 LenP2D= 18871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.36D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -757.903409067701 -757.970473602979 -0.067064535277 -758.044234853056 -0.073761250078 -757.606320107657 0.437914745400 -758.104969435593 -0.498649327936 -758.132510035709 -0.027540600116 -758.143617968658 -0.011107932949 -758.144345053649 -0.000727084991 -758.144468631062 -0.000123577413 -758.144471996548 -0.000003365485 -758.144409900001 0.000062096547 -758.144409645040 0.000000254961 -758.144410123759 -0.000000478718 -758.144410156307 -0.000000032549 -758.144410166872 -0.000000010565 -758.144410170183 -0.000000003311 -758.144410170261 -0.000000000078 -758.144410170297 -0.000000000036 -758.144410170306 -0.000000000009 -758.144410170 19 7.554318177195e+02 -3.727574034078e+03 1.235584243783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.25779164e-01 2.36302124e-02 -4.30923330e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003404265 0.000777448 -0.014998412 0.011258008 -0.002122143 0.011308481 -0.003003674 0.049307501 -0.045895818 0.006202490 -0.002230166 0.002260180 0.002838916 -0.067305995 0.062228100 0.002467548 -0.002030267 0.017214500 -0.007104541 0.002184901 -0.018292961 -0.012643628 0.003061931 -0.011984316 -0.003818919 0.004168082 -0.000746706 -0.006655533 0.000057742 0.008945658 0.000760713 -0.004030639 0.017196966 0.007296129 -0.000925612 -0.002760359 0.021914849 0.013032563 -0.010531449 -0.020031858 -0.006118462 0.007326941 -0.009660830 -0.036437237 0.033522051 -0.001646292 0.060686217 -0.056257305 -0.001069164 0.000596761 -0.003309683 0.001453174 -0.000018741 0.002753057 -0.001183816 0.000618635 -0.000145232 0.006892999 -0.001974160 -0.002193156 0.007249018 0.000483691 -0.001919336 -0.005472646 -0.007161814 0.001904791 0.005290340 -0.010118374 0.009926898 -0.004737547 0.005498137 -0.005552889 0.067305995 0.019084928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -758.162511965985 -758.162541249934 -0.000029283948 -758.162541308548 -0.000000058615 -758.162541309867 -0.000000001319 -758.162541503437 -0.000000193570 -758.162541512444 -0.000000009007 -758.162541513009 -0.000000000565 -758.162541513098 -0.000000000089 -758.162541513106 -0.000000000008 -758.162541513 9 7.546207967399e+02 -3.696158084615e+03 1.220315662914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13241 0.85925 0.95433 0.90977 0.94054 1.31111 1.15450 0.16171 0.45897 0.37902 1.13242 0.85923 0.95594 0.90887 1.01491 1.29209 1.09653 0.24013 0.44675 0.30332 1.13252 0.85920 0.97290 0.85901 1.30209 1.04738 1.02768 0.46618 0.37213 0.23586 1.15912 0.83129 0.82529 0.73362 0.97267 1.15730 1.01312 0.20671 0.49795 0.23881 1.16043 0.82963 0.94914 0.77955 0.81375 0.85931 1.03282 0.21707 0.22932 0.16469 1.17437 0.81391 0.77056 0.32811 0.87379 0.85112 0.84334 -0.05509 0.18482 0.01966 1.17441 0.81391 0.77609 0.33042 0.76384 0.84586 0.94490 -0.02901 0.17940 0.02401 1.17433 0.81397 0.75291 0.41824 0.90172 0.81099 0.89839 -0.13176 0.15478 -0.31415 1.17432 0.81402 0.74657 0.57815 0.89900 0.80186 0.93019 0.14326 0.23732 0.19692 1.17432 0.81412 0.74753 0.54735 0.90792 0.80518 0.92274 0.04983 0.23109 0.15252 1.17438 0.81399 0.75267 0.57806 0.92873 0.76788 0.91177 0.07815 0.21515 0.08731 1.17463 0.81397 0.77893 0.62336 0.81769 0.99001 0.68211 0.05596 0.19680 0.06858 1.17444 0.81380 0.75904 0.63134 0.92076 0.72013 0.94196 -0.04169 0.20467 0.19905 1.17426 0.81398 0.74536 0.43683 0.92514 0.86087 0.85037 -0.07292 0.20122 -0.09681 1.17456 0.81403 0.79134 0.21888 0.87562 0.75258 0.85003 0.12237 0.15782 0.06971 1.17460 0.81351 0.78440 0.38131 0.78143 0.81054 0.93633 0.27712 0.20719 0.14417 0.50920 0.22472 0.50955 0.22859 0.51245 0.22764 0.51355 0.24016 0.51354 0.24074 0.50451 0.21836 0.48732 0.16078 0.48714 0.17190 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C H H H H H H H H -0.261607 -0.250186 -0.274945 -0.635892 -0.035709 0.195413 0.176189 0.520589 -0.521614 -0.352604 -0.308087 -0.202046 -0.323508 0.161697 0.173059 -0.310603 0.266080 0.261859 0.259910 0.246290 0.245726 0.277128 0.351901 0.340961 0.00000 1.13207972e+00 -1.18420237e-03 -1.24267596e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8775 -0.0030 -0.0316 2.8776 -65.6553 -95.0280 -104.0208 2.4331 -6.8255 3.6258 22.5794 -6.7933 -15.7861 2.4331 -6.8255 3.6258 -15.4296 -4.2037 -20.3784 15.3813 -2.5802 -1.5629 45.0684 -0.9170 -6.2337 -12.1354 -3740.6476 -205.0680 -1003.0434 54.3323 -173.7422 -53.9278 148.7685 213.3912 171.4915 -928.9590 -1195.9669 -198.2737 106.4464 51.2979 -48.5184 0 -758.1625415 9.31E-9 3.813E-5 16.7872635,-5.0506725,-11.736591,1.8089858,-5.0746107,2.6956901 C01 [X(C11H8N2O3)] 1.1320797 -0.0011842 -0.0124268 @ 0.000053625 0.000002155 -0.000005778 0.000037210 -0.000005621 0.000029208 -0.000002666 0.000036964 -0.000003411 -0.000073460 0.000021037 -0.000020707 -0.000005403 -0.000040173 -0.000056843 0.000026789 0.000000623 -0.000038466 0.000034187 -0.000010410 0.000008618 -0.000138294 -0.000047741 -0.000000860 -0.000001088 0.000045818 -0.000059327 0.000004368 -0.000002225 0.000019306 0.000019000 -0.000009474 -0.000007355 -0.000098308 0.000004982 -0.000018451 0.000112250 0.000043095 0.000059083 0.000008971 -0.000007154 0.000038923 0.000001594 -0.000095216 -0.000051108 -0.000005703 0.000094855 0.000033375 0.000009410 0.000001842 0.000008106 -0.000015601 0.000007374 0.000007816 0.000017006 -0.000002364 0.000022565 -0.000007274 0.000001163 0.000008623 -0.000004446 -0.000008370 0.000005586 0.000006325 -0.000034756 -0.000007589 -0.000001447 0.000008784 0.000006455 0.000022955 -0.000005191 0.000022233 208.12929999999994 AuxInfo=1/0/N:11,10,13,9,16,12,8,14,7,6,15,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:24OOO1NN1C3C3C3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s13;s3s4s14;s5s14;s9;s10;s11;s12;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000276896 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H8N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:11,10,13,9,16,12,8,14,7,6,15,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:24OOO1NN1C3C3C3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s13;s3s4s14;s5s14;s9;s10;s11;s12;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26545.inp" -scrdir="/scratch/" chk=000276896-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 000276896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000043 0.023706 0.006748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.527738e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.0590758107 176 416 176 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:11,10,13,9,16,12,8,14,7,6,15,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:24OOO1NN1C3C3C3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s13;s3s4s14;s5s14;s9;s10;s11;s12;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402925 0.000000 7.320322 8.388004 0.000000 8.672224 9.182718 2.323203 0.000000 7.706834 7.291466 4.797982 3.467935 0.000000 1.415763 2.320204 6.280420 7.415846 6.291834 0.000000 2.322619 1.406347 7.028828 7.776494 6.001429 1.414068 0.000000 3.781543 4.202848 4.249396 5.040294 4.066424 2.422996 2.809996 0.000000 2.518510 3.636111 4.898948 6.153934 5.505921 1.389021 2.450533 1.439703 0.000000 3.650329 2.517561 6.650502 6.994141 4.788559 2.458457 1.400158 2.486841 2.885070 0.000000 4.191077 3.749029 5.316895 5.581810 3.616106 2.790476 2.401354 1.430583 2.477856 1.413591 0.000000 1.486108 1.494095 8.574843 9.711648 8.275113 2.314299 2.312959 4.681345 3.677219 3.687067 4.659027 0.000000 4.976535 5.653535 2.812934 3.698198 3.633453 3.728189 4.265833 1.457190 2.460611 3.843901 2.553748 6.036466 0.000000 6.303449 6.724098 2.437863 2.460305 2.629155 4.997167 5.317752 2.592679 3.806286 4.599583 3.189902 7.273621 1.382369 0.000000 7.394549 8.100047 1.268205 1.380799 3.570993 6.193798 6.700174 3.900133 4.881659 6.086909 4.686980 8.505978 2.473781 1.520884 0.000000 6.944055 6.874535 3.692845 2.791508 1.200778 5.549988 5.506914 3.182893 4.592608 4.475546 3.127193 7.685227 2.498518 1.429724 2.527543 0.000000 2.830596 4.488519 4.554699 6.174244 6.126480 2.168975 3.445747 2.209787 1.093707 3.978760 3.475405 4.218790 2.671123 4.045378 4.820639 5.089857 0.000000 4.499715 2.830426 7.506584 7.589820 4.960242 3.451894 2.177780 3.481105 3.977386 1.092373 2.192390 4.228245 4.741965 5.303262 6.820978 4.907690 5.071053 0.000000 5.281487 4.655901 5.306945 5.108035 2.635867 3.882593 3.387435 2.190092 3.469040 2.156070 1.092119 5.686561 2.808495 2.939402 4.451321 2.408796 4.383594 2.500643 0.000000 2.122549 2.122891 9.191279 10.360975 8.933535 3.048884 3.044159 5.372111 4.351501 4.356055 5.347944 1.102641 6.701182 7.939124 9.151058 8.354391 4.818209 4.819746 6.354955 0.000000 2.122907 2.122854 9.170089 10.337771 8.909969 3.036030 3.031391 5.352751 4.335237 4.340097 5.328842 1.103028 6.680471 7.916572 9.128679 8.330845 4.803544 4.805546 6.335017 1.841762 0.000000 5.027626 6.142214 2.304256 3.875035 4.599334 3.982456 4.821548 2.179203 2.597026 4.666038 3.502311 6.271083 1.101490 2.065863 2.504350 3.415342 2.330717 5.645052 3.888142 6.901642 6.882484 0.000000 8.939806 9.183534 3.245967 1.019896 2.759071 7.613266 7.789776 5.191835 6.447714 6.854318 5.470628 9.859138 4.009551 2.641470 2.111579 2.409746 6.630608 7.317235 4.818451 10.516064 10.492480 4.430772 0.000000 9.459233 10.105512 2.546319 1.018904 4.434675 8.253762 8.700040 5.925911 6.946967 7.971793 6.558202 10.563526 4.527078 3.392515 2.065309 3.809666 6.849278 8.594260 6.119724 11.202853 11.179783 4.518844 1.761537 0.000000 C11H8N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:11,10,13,9,16,12,8,14,7,6,15,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:24OOO1NN1C3C3C3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s8;s13;s3s4s14;s5s14;s9;s10;s11;s12;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4063550 0.2370793 0.2031578 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= 6328 NPrTT= 33256 LenC2= 5565 LenP2D= 18871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.36D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -757.936876353686 -757.401520681436 0.535355672250 -757.828003393279 -0.426482711843 -758.072158094375 -0.244154701095 -758.128583075536 -0.056424981161 -758.153312234504 -0.024729158968 -758.161012136960 -0.007699902457 -758.162422246105 -0.001410109145 -758.162497187775 -0.000074941670 -758.162518546596 -0.000021358821 -758.162519818500 -0.000001271904 -758.162554304145 -0.000034485645 -758.162554006326 0.000000297819 -758.162554485891 -0.000000479565 -758.162554507901 -0.000000022011 -758.162554532379 -0.000000024477 -758.162554536318 -0.000000003939 -758.162554536574 -0.000000000256 -758.162554536572 0.000000000002 -758.162554536580 -0.000000000008 -758.162554537 20 7.546206904673e+02 -3.696157705354e+03 1.220315384539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093521. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.96D-15 1.33D-09 XBig12= 1.18D+03 2.78D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.96D-15 1.33D-09 XBig12= 3.24D+02 4.38D+00. 72 vectors produced by pass 2 Test12= 8.96D-15 1.33D-09 XBig12= 2.33D+00 1.97D-01. 72 vectors produced by pass 3 Test12= 8.96D-15 1.33D-09 XBig12= 3.02D-03 7.81D-03. 65 vectors produced by pass 4 Test12= 8.96D-15 1.33D-09 XBig12= 1.01D-06 9.76D-05. 18 vectors produced by pass 5 Test12= 8.96D-15 1.33D-09 XBig12= 8.92D-11 9.43D-07. 2 vectors produced by pass 6 Test12= 8.96D-15 1.33D-09 XBig12= 7.12D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.630 -9.771 146.873 0.047 -0.005 59.411 590.407 -29.685 366.034 -0.094 0.013 87.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1090.900S 2018-03-21T02:42:02.000+01:00 -18.83740 -18.83142 -18.74308 -14.03255 -14.02969 -10.03793 -10.02203 -9.99829 -9.99324 -9.96458 -9.95862 -9.94739 -9.94717 -9.93840 -9.93826 -9.93311 -1.05293 -0.96987 -0.95676 -0.85443 -0.83747 -0.81531 -0.76339 -0.71597 -0.71343 -0.65177 -0.61830 -0.58970 -0.57385 -0.55920 -0.51742 -0.50466 -0.48768 -0.48220 -0.48077 -0.44567 -0.42544 -0.41789 -0.40327 -0.39078 -0.38101 -0.37539 -0.36812 -0.35434 -0.34091 -0.33892 -0.33602 -0.33320 -0.31712 -0.31488 -0.30944 -0.26481 -0.24080 -0.23517 -0.21874 -0.20448 -0.11916 -0.05951 -0.03514 -0.02772 -0.02501 0.00539 0.02968 0.04773 0.05539 0.07470 0.08511 0.08877 0.09759 0.10687 0.11699 0.12747 0.15182 0.15997 0.16146 0.17268 0.17897 0.19078 0.20900 0.21358 0.22477 0.22721 0.23529 0.23793 0.24345 0.26357 0.27476 0.28123 0.28241 0.29402 0.30106 0.31230 0.31927 0.32526 0.34682 0.35127 0.35418 0.35811 0.36528 0.38851 0.38889 0.39180 0.39745 0.40124 0.40774 0.41479 0.43325 0.43705 0.46522 0.46550 0.47500 0.50056 0.51176 0.51563 0.52454 0.54439 0.55587 0.56768 0.58826 0.59577 0.60741 0.62302 0.65088 0.69161 0.70671 0.73260 0.73670 0.77545 0.78267 0.79091 0.79798 0.80449 0.81464 0.82501 0.83449 0.84763 0.90598 0.93413 0.94666 0.95423 0.98099 0.98470 1.00497 1.03888 1.05920 1.06020 1.08244 1.11809 1.12501 1.14227 1.17357 1.27901 1.30797 1.31910 1.36177 1.39455 1.41516 1.68623 1.73063 1.73978 22.22961 22.42170 22.44185 22.49895 22.53566 22.55729 22.59715 22.65611 22.69259 22.74534 22.75794 31.44558 31.48743 41.50744 41.52078 41.54924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C H H H H H H H H -0.261571 -0.250162 -0.274945 -0.635846 -0.035679 0.195340 0.176162 0.520694 -0.521497 -0.352634 -0.308239 -0.202033 -0.323512 0.161721 0.173003 -0.310644 0.266057 0.261882 0.259956 0.246281 0.245721 0.277096 0.351894 0.340957 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 N C C C C C C C C C C C -0.261571 -0.250162 -0.274945 0.057005 -0.035679 0.195340 0.176162 0.520694 -0.255441 -0.090752 -0.048283 0.289969 -0.046416 0.161721 0.173003 -0.310644 0.00000 1.13070461e+00 5.88698335e-02 8.82334268e-03 2.88630349e+02 -9.77056906e+00 1.46872712e+02 4.69068726e-02 -4.96422096e-03 5.94109502e+01 -0.0008 -0.0004 0.0003 1.2924 2.0970 6.9269 29.8851 39.8380 59.4430 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 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 29.8530 39.8342 59.4394 80.1321 91.1510 145.4676 183.9922 211.5479 225.7208 264.5870 289.2458 375.1878 392.5049 422.6859 436.8382 495.2151 520.7633 544.5643 564.4440 583.8851 609.2753 631.8439 645.7557 681.3184 727.1064 740.8427 756.5484 766.4266 804.8779 824.0795 836.2454 877.6476 921.2851 953.6725 975.6683 999.9876 1052.5624 1058.3935 1063.2152 1076.8814 1119.7909 1155.0232 1197.7908 1258.3782 1290.4724 1338.9110 1351.6326 1365.0730 1398.0674 1456.5641 1474.1025 1486.8183 1571.1081 1596.8450 1603.7487 1625.0483 1649.6780 2133.4818 3022.8252 3089.6400 3104.6705 3169.3412 3176.4381 3193.6022 3515.8696 3669.6537 2.5883 5.1449 5.6237 7.4834 7.2861 10.1388 7.0443 8.6614 6.4640 6.2436 6.9492 4.3664 5.3647 2.9727 5.0156 8.3235 1.8383 7.9805 1.3772 5.2790 2.0280 2.8083 5.1533 9.5125 4.0080 7.4021 6.5799 7.0801 6.2994 1.3836 10.4513 1.4559 4.1430 1.3487 5.4325 1.4122 1.9810 3.6152 1.4562 3.5439 1.0370 1.3396 1.6465 4.4050 1.5469 4.1232 2.8100 1.2936 2.3257 4.1922 2.0376 1.4474 3.4399 7.7358 2.1091 4.9910 3.8049 12.5949 1.0535 1.0876 1.1192 1.0934 1.0890 1.0968 1.0455 1.1042 0.0014 0.0048 0.0117 0.0283 0.0357 0.1264 0.1405 0.2284 0.1940 0.2575 0.3425 0.3621 0.4870 0.3129 0.5639 1.2027 0.2937 1.3944 0.2585 1.0604 0.4435 0.6606 1.2661 2.6016 1.2485 2.3936 2.2189 2.4504 2.4044 0.5536 4.3062 0.6607 2.0718 0.7227 3.0469 0.8320 1.2931 2.3860 0.9699 2.4214 0.7661 1.0529 1.3918 4.1098 1.5178 4.3550 3.0247 1.4203 2.6784 5.2402 2.6087 1.8852 5.0027 11.6220 3.1962 7.7655 6.1008 33.7772 5.6718 6.1167 6.3563 6.4711 6.4735 6.5906 7.6147 8.7606 9.6046 4.7508 1.1573 18.0603 0.7735 8.9031 0.0659 1.2781 0.2652 3.3026 0.1242 0.2726 20.1232 5.0682 0.3208 17.6031 0.8412 16.5943 159.6039 19.3502 135.6181 14.8335 2.4724 0.3719 8.7321 21.2126 4.0337 10.0067 12.3278 35.3884 32.9695 25.8916 5.6026 0.8411 166.7267 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