Gaussian 09 GINC-KIMIK2131 CBGUSER 000007560 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:8,9,12,10,11,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s4;s2;s2;s6;s7;s10s11;s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31263.inp" -scrdir="/scratch/" chk=000007560.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007560 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 2 2 2 3 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 5 5 8 9 4 5 13 6 7 10 14 11 15 16 17 18 19 20 21 12 22 12 23 24 1.2328 1.4144 1.4573 1.4615 1.4171 1.3971 1.0141 1.3842 1.3841 1.3949 1.0864 1.3948 1.0788 1.0938 1.0939 1.0927 1.0943 1.094 1.0942 1.3947 1.0861 1.395 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 5 3 3 6 1 1 2 4 4 10 4 4 11 2 2 2 16 16 17 2 2 2 19 19 20 6 6 12 7 7 12 10 10 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 5 13 13 6 7 7 2 3 3 10 14 14 11 15 15 16 17 18 17 18 18 19 20 21 20 21 21 12 22 22 12 23 23 11 24 24 122.1253 122.1138 115.7609 127.6066 113.7159 118.6775 119.2086 119.233 121.5583 121.8083 124.2885 113.8934 119.2228 121.377 119.4002 119.2149 125.8629 114.9221 108.8024 108.8084 111.2478 109.8604 109.0627 109.0471 110.4461 109.291 109.4743 108.8501 108.7303 110.0371 120.0015 120.0069 119.9917 120.0052 120.1017 119.8931 119.9974 120.0061 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 5 5 13 13 4 4 13 13 3 3 7 7 3 3 6 6 4 4 14 14 4 4 15 15 6 6 22 22 7 7 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 1 3 1 3 16 17 18 16 17 18 19 20 21 19 20 21 6 7 6 7 1 2 1 2 10 14 10 14 11 15 11 15 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 0.0015 178.9104 179.9947 -1.0963 -120.3973 119.9271 -0.2275 59.609 -60.0666 179.7789 -178.2376 62.0385 -58.5461 1.756 -117.9678 121.4476 179.9989 -0.0405 0.0113 179.9719 -1.1179 -179.9957 178.8692 -0.0086 179.9759 -0.0189 0.0162 -179.9785 -179.9712 -0.1198 -0.0115 179.8398 -0.0103 179.9996 179.9845 -0.0055 0.0009 179.9699 -179.8663 0.1028 0.0001 -179.9913 179.9901 -0.0012 0.0047 179.9961 -179.9644 0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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= 4656 NPrTT= 23724 LenC2= 4340 LenP2D= 15068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.12D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00869 0.00931 0.01058 0.01465 0.01492 0.01600 0.01712 0.01731 0.02029 0.02156 0.02157 0.02157 0.02158 0.02185 0.02221 0.02234 0.02281 0.06984 0.07333 0.07527 0.07700 0.12905 0.14789 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16086 0.16437 0.21818 0.21998 0.22716 0.23461 0.23996 0.24362 0.25004 0.31549 0.33590 0.34334 0.34345 0.34359 0.34375 0.34617 0.35193 0.35237 0.35251 0.35287 0.35556 0.36707 0.37497 0.39068 0.41332 0.42480 0.43529 0.45168 0.46108 0.46230 0.46630 0.47812 0.50548 0.57960 0.84765 RFO step: Lambda=-1.85444726D-06. 1 2 3 0.00223513 0.00000444 0.00000000 0.00000182 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.40208 2.65242 2.78027 2.77711 2.68863 2.65901 1.92815 2.69013 2.68582 2.66254 2.07614 2.66788 2.06189 2.09228 2.09224 2.07985 2.08141 2.09767 2.09698 2.67305 2.07102 2.67116 2.07143 2.06944 2.06277 2.15670 2.06371 2.22919 1.99896 2.05502 2.04014 2.16001 2.08304 2.13257 2.15459 1.99602 2.10388 2.09107 2.08824 2.08278 2.07792 2.12248 1.93771 1.93767 1.88444 1.89990 1.90215 1.90134 1.89967 1.96201 1.95976 1.86797 1.86694 1.90282 2.09984 2.08457 2.09877 2.12014 2.07176 2.09128 2.07668 2.10176 2.10474 -0.00939 3.13029 3.13660 -0.00691 -2.08322 2.08395 0.00087 1.05422 -1.06180 3.13831 -3.11917 1.09775 -1.05554 0.02682 -2.03944 2.09045 3.14122 -0.00064 0.00395 -3.13791 -0.00721 3.13632 3.12993 -0.00971 3.14124 -0.00028 -0.00009 3.14157 -3.14100 0.00112 0.00032 -3.14075 -0.00021 3.14156 3.14131 -0.00010 -0.00025 3.14148 3.14080 -0.00065 0.00028 -3.14143 -3.14149 -0.00001 -0.00005 -3.14153 3.14141 -0.00007 0.00035 -0.00025 0.00010 -0.00001 0.00001 -0.00039 0.00014 -0.00008 0.00001 0.00012 0.00000 0.00006 0.00003 -0.00001 -0.00001 -0.00010 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00015 -0.00001 0.00002 0.00026 -0.00029 0.00004 -0.00008 0.00006 0.00002 0.00012 -0.00019 0.00007 0.00044 0.00004 -0.00048 -0.00002 0.00002 0.00000 0.00000 0.00008 -0.00008 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00004 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00004 -0.00003 -0.00005 0.00007 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00006 -0.00004 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00007 -0.00003 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 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00006 0.00010 0.00000 0.00009 0.00015 0.00007 0.00009 0.00009 0.00019 0.00008 0.00014 0.00014 0.00009 0.00007 0.00011 0.00011 0.00012 0.00007 0.00015 0.00006 0.00007 -0.00008 0.00002 0.00006 -0.00006 0.00017 -0.00012 -0.00016 0.00017 -0.00001 0.00039 0.00025 -0.00064 0.00004 0.00003 -0.00006 -0.00003 -0.00005 0.00008 0.00021 0.00026 -0.00022 -0.00008 -0.00008 -0.00009 -0.00043 0.00004 0.00003 0.00013 0.00012 0.00010 0.00002 -0.00010 0.00009 0.00005 -0.00011 0.00007 -0.00006 0.00001 0.00005 -0.00036 0.00002 -0.00036 0.00002 0.00002 -0.00020 -0.00010 0.00001 -0.00020 -0.00010 0.00016 0.00025 0.00006 0.00017 0.00025 0.00006 0.00001 0.00005 0.00004 0.00008 0.00021 -0.00017 0.00018 -0.00020 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00012 0.00003 0.00016 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00005 -0.00014 -0.00009 -0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00003 -0.00006 -0.00002 0.00034 -0.00058 0.00025 -0.00007 -0.00011 -0.00071 0.00010 -0.00046 -0.00011 0.00008 -0.00018 -0.00022 -0.00011 -0.00030 -0.00032 -0.00043 -0.00020 -0.00020 -0.00016 -0.00018 -0.00015 0.00001 -0.00013 -0.00008 0.00105 -0.00103 -0.00002 -0.00011 -0.00016 0.00027 0.00072 -0.00095 0.00023 0.00066 -0.00027 -0.00039 -0.00016 0.00006 0.00011 0.00005 0.00063 -0.00068 -0.00060 -0.00068 0.00029 0.00035 0.00024 0.00043 0.00108 -0.00013 0.00006 -0.00026 -0.00020 -0.00056 -0.00007 0.00045 -0.00039 -0.00027 0.00060 -0.00033 0.00022 -0.00014 -0.00008 -0.00105 0.00321 -0.00133 0.00293 0.00039 0.00082 0.00051 0.00066 0.00109 0.00078 -0.00108 -0.00138 -0.00059 -0.00137 -0.00167 -0.00088 0.00032 0.00034 -0.00062 -0.00060 0.00218 -0.00214 0.00315 -0.00117 0.00011 0.00014 0.00010 0.00012 -0.00015 -0.00032 -0.00013 -0.00030 0.00003 -0.00004 0.00000 -0.00006 0.00004 0.00005 0.00022 0.00023 -0.00011 -0.00004 -0.00005 0.00002 0.00008 0.00001 0.00007 0.00000 0.00033 -0.00053 0.00025 -0.00001 -0.00001 -0.00071 0.00019 -0.00031 -0.00004 0.00018 -0.00009 -0.00003 -0.00003 -0.00017 -0.00017 -0.00035 -0.00013 -0.00009 -0.00005 -0.00006 -0.00008 0.00016 -0.00007 -0.00001 0.00097 -0.00101 0.00004 -0.00016 0.00002 0.00015 0.00056 -0.00078 0.00022 0.00105 -0.00003 -0.00103 -0.00013 0.00008 0.00005 0.00002 0.00058 -0.00061 -0.00039 -0.00043 0.00007 0.00027 0.00015 0.00035 0.00066 -0.00009 0.00009 -0.00013 -0.00008 -0.00046 -0.00005 0.00035 -0.00030 -0.00022 0.00049 -0.00027 0.00016 -0.00013 -0.00003 -0.00141 0.00323 -0.00169 0.00295 0.00041 0.00063 0.00041 0.00067 0.00089 0.00067 -0.00092 -0.00113 -0.00053 -0.00120 -0.00142 -0.00082 0.00033 0.00039 -0.00058 -0.00052 0.00239 -0.00231 0.00333 -0.00137 0.00011 0.00014 0.00005 0.00009 -0.00016 -0.00020 -0.00010 -0.00014 0.00006 -0.00002 0.00003 -0.00005 0.00004 0.00010 0.00008 0.00014 -0.00012 -0.00008 -0.00004 0.00000 0.00007 0.00003 0.00001 -0.00003 2.40240 2.65189 2.78052 2.77709 2.68862 2.65830 1.92834 2.68982 2.68578 2.66272 2.07605 2.66785 2.06186 2.09212 2.09206 2.07950 2.08128 2.09758 2.09693 2.67299 2.07094 2.67132 2.07135 2.06944 2.06373 2.15569 2.06375 2.22903 1.99898 2.05517 2.04070 2.15922 2.08326 2.13362 2.15456 1.99500 2.10375 2.09115 2.08829 2.08280 2.07851 2.12188 1.93732 1.93725 1.88451 1.90017 1.90230 1.90169 1.90033 1.96192 1.95986 1.86784 1.86686 1.90236 2.09979 2.08492 2.09848 2.11992 2.07225 2.09101 2.07684 2.10164 2.10471 -0.01080 3.13352 3.13491 -0.00396 -2.08281 2.08458 0.00128 1.05489 -1.06091 3.13898 -3.12009 1.09662 -1.05607 0.02562 -2.04086 2.08964 3.14155 -0.00025 0.00337 -3.13843 -0.00482 3.13401 3.13327 -0.01109 3.14135 -0.00014 -0.00004 -3.14153 -3.14116 0.00092 0.00022 -3.14089 -0.00015 3.14154 3.14134 -0.00016 -0.00021 3.14158 3.14088 -0.00051 0.00016 -3.14151 -3.14153 -0.00002 0.00002 -3.14149 3.14142 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000482 0.000101 0.007535 0.002237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.879206e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 5 5 8 9 4 5 13 6 7 10 14 11 15 16 17 18 19 20 21 12 22 12 23 24 1.2711 1.4036 1.4713 1.4696 1.4228 1.4071 1.0203 1.4236 1.4213 1.409 1.0986 1.4118 1.0911 1.1072 1.1072 1.1006 1.1014 1.11 1.1097 1.4145 1.0959 1.4135 1.0962 1.0951 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 5 5 8 4 4 5 3 3 6 1 1 2 4 4 10 4 4 11 2 2 2 16 16 17 2 2 2 19 19 20 6 6 12 7 7 12 10 10 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 5 13 13 6 7 7 2 3 3 10 14 14 11 15 15 16 17 18 17 18 18 19 20 21 20 21 21 12 22 22 12 23 23 11 24 24 118.1878 123.5698 118.2419 127.7233 114.5321 117.7442 116.8911 123.7592 119.3496 122.1872 123.4489 114.3638 120.5432 119.8095 119.6473 119.3345 119.0561 121.6093 111.0226 111.0204 107.9707 108.8562 108.9849 108.939 108.843 112.4147 112.2862 107.0265 106.9679 109.0235 120.312 119.4371 120.2509 121.4754 118.7031 119.8215 118.9853 120.4222 120.5925 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-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 = 0.0|-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 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 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 5 5 13 13 4 4 13 13 3 3 7 7 3 3 6 6 4 4 14 14 4 4 15 15 6 6 22 22 7 7 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 1 3 1 3 16 17 18 16 17 18 19 20 21 19 20 21 6 7 6 7 1 2 1 2 10 14 10 14 11 15 11 15 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 -0.5379 179.3523 179.714 -0.3958 -119.3595 119.4018 0.0499 60.4023 -60.8365 179.8117 -178.7152 62.8966 -60.478 1.5368 -116.8514 119.7741 179.9786 -0.0367 0.2264 -179.7889 -0.4132 179.6982 179.332 -0.5566 179.9801 -0.016 -0.0053 -180.0014 -179.9661 0.064 0.0183 -179.9516 -0.012 179.998 179.9841 -0.0059 -0.0143 179.9935 179.9547 -0.0374 0.016 -179.9906 -179.9941 -0.0007 -0.0028 -179.9962 179.9893 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:8,9,12,10,11,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s4;s2;s2;s6;s7;s10s11;s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 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0.17052 -0.21815 1.39236 0.41048 -0.83222 0.01879 0.80177 0.05171 -0.00593 0.47843 0.23728 -0.09362 0.82375 -0.11992 1.87099 -2.83710 0.00328 0.39187 0.84767 1.39569 -0.03475 0.22598 -0.33724 -0.84998 -0.27739 0.24759 -0.22111 -0.05705 -0.66387 -0.07492 -0.34876 1.01279 -0.88167 -0.03744 0.34319 0.19529 -0.12676 -0.00110 0.20851 -1.72855 -1.80472 -1.83944 1.71401 -0.25807 1.74741 -1.88178 0.36735 -0.96880 -2.12930 0.02714 -0.06560 -0.01227 0.01586 0.14354 0.06279 -0.05632 0.00886 -0.01108 0.03807 -0.04552 -0.03994 0.00919 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13242 0.85929 0.96598 0.84197 1.29775 1.04196 1.08077 0.44203 0.21682 0.40542 1.15911 0.83123 0.81184 0.67386 0.93840 0.92913 1.23011 0.08862 0.03923 0.46681 1.15905 0.83118 0.81607 0.74994 0.96746 0.98390 1.19505 0.14314 0.15936 0.50425 1.17435 0.81403 0.77119 0.24534 0.81919 0.96955 0.81457 -0.09894 -0.18882 0.19119 1.17442 0.81445 0.78875 0.10924 0.85164 0.86978 0.79989 0.07925 0.06694 0.15414 1.17427 0.81411 0.74631 0.51964 0.92905 0.92459 0.81055 0.11364 0.15769 0.26564 1.17428 0.81406 0.75210 0.52726 0.94916 0.94306 0.76985 0.03266 0.13755 0.23087 1.17422 0.81439 0.73513 0.69204 0.81852 0.93573 0.95066 0.11445 0.21215 0.19206 1.17421 0.81438 0.73434 0.70598 0.96429 0.79117 0.95460 0.25158 0.08058 0.20341 1.17438 0.81414 0.75684 0.49892 0.92552 0.93855 0.75943 0.02894 0.07107 0.24161 1.17439 0.81407 0.75592 0.52523 0.93076 0.94284 0.74712 -0.00996 0.12001 0.24723 1.17436 0.81416 0.75365 0.50826 0.94249 0.91613 0.77448 0.15391 -0.02908 0.25013 0.50374 0.18022 0.52053 0.25673 0.50984 0.17244 0.51795 0.25646 0.51791 0.25655 0.50797 0.20914 0.51385 0.23933 0.51724 0.24638 0.51719 0.24708 0.52081 0.25063 0.52099 0.24852 0.52086 0.24962 -2.1502 4.0275 0.0160 4.5656 -56.2637 -67.3454 -75.5591 -6.6019 -0.0124 -0.0646 10.1257 -0.9560 -9.1697 -6.6019 -0.0124 -0.0646 -11.6706 5.9453 -0.0172 15.5082 6.6194 0.0238 -3.6423 -2.4617 0.0522 -0.2765 -2569.4995 -565.0202 -91.4677 -5.1411 -0.6438 -5.8984 -0.3520 0.0580 0.0641 -536.3910 -533.3832 -120.4097 0.0694 -0.1116 3.1121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:8,9,12,10,11,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s4;s2;s2;s6;s7;s10s11;s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342355 0.000000 2.359525 2.362087 0.000000 2.978951 3.733542 1.422762 0.000000 1.271124 1.403598 1.407086 2.540457 0.000000 4.381126 4.761071 2.425471 1.423556 3.774564 0.000000 2.894850 4.456457 2.508322 1.421273 3.074259 2.455581 0.000000 2.784483 1.471256 3.718319 4.996252 2.466899 6.143554 5.461026 0.000000 3.696263 1.469581 2.797271 4.198706 2.531977 4.848673 5.254584 2.523981 0.000000 5.376088 6.090614 3.729305 2.459724 4.989288 1.408957 2.836303 7.423806 6.254397 0.000000 4.256521 5.853565 3.775727 2.445233 4.481247 2.810671 1.411781 6.871244 6.568375 2.436533 0.000000 5.336695 6.562320 4.267043 2.846313 5.286037 2.449036 2.464766 7.748574 7.008849 1.414516 1.413520 0.000000 3.244397 2.489615 1.020334 2.066598 2.087506 2.513574 3.376546 3.957472 2.335241 3.920157 4.511754 4.745007 0.000000 4.893842 4.740876 2.632216 2.188265 4.037129 1.098647 3.451771 6.196460 4.491405 2.173384 3.909310 3.441528 2.268907 0.000000 2.171018 4.169855 2.751373 2.171826 2.776811 3.439934 1.091105 4.923459 5.225818 3.927330 2.190516 3.459031 3.749519 4.347315 0.000000 3.545026 2.135227 4.358320 5.653695 3.203218 6.741098 6.161596 1.107189 2.827683 8.038326 7.560389 8.407335 4.492425 6.724761 5.642714 0.000000 3.540299 2.135180 4.364431 5.657819 3.203432 6.749192 6.160039 1.107164 2.830761 8.044900 7.558890 8.409654 4.505363 6.736675 5.637035 1.801124 0.000000 2.254666 2.091679 3.878945 4.959263 2.481137 6.250148 5.131414 1.100607 3.429871 7.418509 6.508272 7.540169 4.372126 6.490952 4.411868 1.797237 1.796702 0.000000 4.444185 2.101998 3.876524 5.288122 3.414584 5.943853 6.294611 2.534433 1.101434 7.351031 7.632804 8.106906 3.431124 5.541938 6.178344 2.584585 2.570578 3.605075 0.000000 4.100766 2.153114 2.846218 4.132754 2.906995 4.598248 5.286394 3.261527 1.110038 5.986191 6.522229 6.834953 2.216781 4.136810 5.388424 3.308188 3.776442 4.093853 1.778018 0.000000 4.085506 2.151259 2.818383 4.099236 2.889455 4.564417 5.252157 3.278171 1.109674 5.950420 6.485432 6.797313 2.195251 4.107112 5.357592 3.788979 3.341413 4.105779 1.777052 1.807366 0.000000 6.410784 6.926042 4.593775 3.448007 5.924988 2.168872 3.932195 8.312081 6.910448 1.095934 3.434708 2.182632 4.597243 2.491030 5.023177 8.894039 8.902725 8.387586 7.986000 6.563026 6.528549 0.000000 4.681254 6.556845 4.665237 3.432616 5.155387 3.906802 2.163594 7.422252 7.416979 3.432204 1.096152 2.177304 5.484158 5.005446 2.510313 8.118066 8.113501 6.915442 8.449739 7.423173 7.386457 4.345241 0.000000 6.349991 7.653847 5.362001 3.941410 6.365389 3.442628 3.455667 8.822693 8.097186 2.183775 2.184691 1.095102 5.818848 4.346530 4.364913 9.480746 9.482625 8.576807 9.196321 7.902323 7.863971 2.521159 2.515978 0.000000 2.5160605 0.4680460 0.3966709 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= 142 142 142 142 142 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 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= 4656 NPrTT= 23724 LenC2= 4332 LenP2D= 14970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.71D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.916729016224 -533.838944295583 0.077784720641 -534.097996536983 -0.259052241400 -534.140994674802 -0.042998137820 -534.181601715386 -0.040607040583 -534.187624303842 -0.006022588457 -534.188034812361 -0.000410508518 -534.188065118365 -0.000030306005 -534.188067338863 -0.000002220497 -534.188011200828 0.000056138035 -534.188011215749 -0.000000014920 -534.188011349399 -0.000000133651 -534.188011370418 -0.000000021019 -534.188011383239 -0.000000012821 -534.188011383608 -0.000000000368 -534.188011383616 -0.000000000008 -534.188011383623 -0.000000000007 -534.188011384 17 5.322372491198e+02 -2.591848222691e+03 8.519563110181e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.45961420e-01 1.58454595e+00 6.27739560e-03 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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003040021 -0.049545309 0.000548625 0.009812068 0.000657362 0.001212590 0.002749800 0.013567515 0.000634520 -0.040162158 -0.009046765 0.000156619 -0.023138180 0.037226376 -0.002225863 0.010405188 0.018252257 -0.000195338 0.020573275 -0.032521826 0.000448588 0.006121681 -0.002270909 0.000193737 0.005194022 -0.006508402 -0.000168460 0.005521871 0.008201022 -0.000075534 0.005150605 -0.001074933 0.000022107 0.017675203 -0.003442603 -0.000026080 -0.003377452 0.004328343 -0.000017750 -0.004040337 0.006575530 -0.000042459 -0.014056328 0.002401037 -0.000159291 -0.008071152 -0.000875133 -0.006072706 -0.008158901 -0.001076206 0.005891937 0.004305575 -0.003890657 -0.000042437 -0.003285119 0.000964897 0.000063455 0.000803961 0.010088784 -0.007149188 0.001061882 0.009390063 0.006995649 0.003776299 0.005264141 -0.000035721 0.001185238 -0.006086704 0.000045188 0.006912937 -0.000577881 -0.000002188 0.049545309 0.011680861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.200142335206 -534.200165162143 -0.000022826937 -534.200156982498 0.000008179645 -534.200166978366 -0.000009995868 -534.200167352382 -0.000000374016 -534.200167359281 -0.000000006899 -534.200167360704 -0.000000001423 -534.200167360788 -0.000000000083 -534.200167360801 -0.000000000014 -534.200167360797 0.000000000004 -534.200167361 10 5.315262695131e+02 -2.573997207636e+03 8.434426622486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 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 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 -18.722457 -14.035559 -14.032099 -10.022687 -9.949742 -9.948310 -9.923346 -9.903610 -9.902671 -9.897681 -9.894745 -9.889217 -0.954680 -0.863938 -0.847132 -0.761718 -0.678491 -0.668781 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1.513738 2.231939 2.423174 3.104209 2.013526 2.137055 2.126940 2.574051 2.718513 2.276034 2.011824 2.236860 2.602331 3.018370 2.659446 2.685282 2.615490 2.749156 2.995429 3.006734 2.939936 2.912835 2.894905 2.901796 2.792324 2.504188 2.683822 2.892858 2.790201 2.555183 2.770117 2.586327 2.716897 2.583785 2.657330 2.880007 2.686491 3.075611 3.526623 3.590966 3.532236 5.043116 57.409291 57.394963 57.392538 57.407857 57.394674 57.406186 57.391641 57.396136 57.381174 80.071478 80.072233 105.845602 5.315262695131D+02 PT532.200S 2017-04-14T21:50:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C H H H H H H H H H H H H -0.284406 -0.168321 -0.509400 0.488333 0.291498 -0.455495 -0.330858 -0.639346 -0.674544 -0.209408 -0.247609 -0.258482 0.316039 0.222742 0.317725 0.225592 0.225539 0.282891 0.246822 0.236385 0.235734 0.228560 0.230487 0.229523 0.00000 -9.94831 -9.92335 -9.90361 -9.90267 -9.89768 -9.89475 -9.88922 -0.95468 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-0.02372 1.85898 0.15472 0.28530 -0.20852 -1.41973 -0.07376 0.01360 0.34388 -0.24505 -0.01497 0.45175 0.42452 0.09592 0.53567 -0.11693 1.36822 -3.15282 -0.91706 0.04713 -0.81917 1.23421 -0.09404 0.17798 0.03708 -0.61303 -0.41259 0.23094 -0.14307 -0.10188 -0.75159 0.02757 -0.54209 1.00646 -0.72857 0.02536 -0.06322 0.55643 -0.16825 -0.00252 -0.51471 -1.70230 -1.33450 -2.24568 1.34082 -0.11932 1.81688 -1.79172 0.72342 -1.00306 -1.96670 -0.01895 -0.06352 0.00568 0.01220 0.15291 0.02171 -0.01800 0.00915 -0.01207 -0.05139 -0.03194 -0.02954 0.00720 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13249 0.85924 0.96826 0.86090 1.29448 1.01180 1.08376 0.45651 0.23023 0.41847 1.15912 0.83123 0.81284 0.67972 0.94049 0.92799 1.22220 0.09009 0.04630 0.45490 1.15908 0.83119 0.81619 0.75582 0.96128 0.97985 1.19241 0.14083 0.16489 0.50121 1.17442 0.81412 0.76778 0.30029 0.80843 0.95422 0.80082 -0.10025 -0.19445 0.19876 1.17447 0.81445 0.78956 0.12742 0.84464 0.86047 0.79138 0.08077 0.05368 0.16185 1.17434 0.81414 0.74643 0.54327 0.91810 0.90853 0.80194 0.11410 0.14906 0.27497 1.17435 0.81410 0.75185 0.54808 0.93666 0.92273 0.76636 0.04645 0.14134 0.23810 1.17425 0.81440 0.73229 0.70316 0.82640 0.91814 0.94291 0.11993 0.19700 0.20252 1.17424 0.81443 0.73132 0.71391 0.95932 0.78507 0.94731 0.25074 0.08308 0.21047 1.17442 0.81416 0.75651 0.51214 0.91700 0.93046 0.75519 0.02835 0.06682 0.24541 1.17443 0.81412 0.75591 0.53220 0.91724 0.93658 0.74663 -0.02081 0.10612 0.25071 1.17440 0.81420 0.75273 0.52599 0.93444 0.90455 0.77134 0.14782 -0.01932 0.25541 0.50024 0.18062 0.51640 0.27391 0.50501 0.18456 0.51199 0.26452 0.51198 0.26438 0.50252 0.20757 0.51092 0.24069 0.51030 0.25403 0.51039 0.25397 0.51646 0.26131 0.51605 0.26069 0.51601 0.25796 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 N N C C C C C C C C C H H H H H H H H H H H H -0.316135 -0.164895 -0.502738 0.475874 0.301312 -0.444868 -0.340041 -0.630984 -0.669896 -0.200468 -0.213130 -0.261560 0.319141 0.209690 0.310432 0.223493 0.223641 0.289911 0.248394 0.235664 0.235642 0.222227 0.223263 0.226030 0.00000 -8.90738955e-01 1.68015251e+00 -4.88958683e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2640 4.2705 -0.0012 4.8335 -55.7712 -67.4316 -76.1727 -7.2515 0.0050 -0.0396 10.6873 -0.9731 -9.7142 -7.2515 0.0050 -0.0396 -11.4334 9.6934 0.0248 14.5998 8.6926 0.1179 -4.3399 -1.6723 0.0307 -0.1784 -2615.4509 -583.9820 -93.1488 1.0126 -0.6993 -1.4906 -0.2979 -0.2386 -0.0261 -550.0815 -549.0297 -124.0860 0.0591 -0.1643 7.1338 0 -534.2001674 2.675E-9 1.212E-4 7.9457647,-0.7234604,-7.2223043,-5.3912995,0.003717,-0.0294201 C01 [X(C9H12N2O1)] -0.890739 1.6801525 -0.000489 @ 0.000198663 -0.000324745 0.000092263 0.000311264 0.000012670 0.000040531 -0.000426893 -0.000261840 0.000033752 0.000190720 0.000177714 0.000012037 -0.000033201 0.000378326 -0.000244638 -0.000179745 -0.000063730 -0.000009345 -0.000207513 0.000093533 0.000003298 -0.000188587 -0.000140120 0.000042516 0.000032133 -0.000053132 0.000013105 0.000092343 0.000038769 0.000005343 -0.000079136 -0.000229374 0.000008377 0.000060438 0.000088653 -0.000004019 -0.000046059 0.000137614 0.000029740 0.000009853 0.000004165 0.000002015 0.000039991 -0.000072141 0.000000957 0.000032474 0.000013164 -0.000004041 0.000023031 0.000037304 -0.000005637 -0.000002108 0.000107743 -0.000007945 0.000019159 0.000013159 -0.000012900 0.000036537 0.000017175 0.000011092 0.000024238 0.000034069 -0.000001818 0.000029004 -0.000028548 0.000000069 0.000039223 0.000017794 -0.000002928 0.000024170 0.000001778 -0.000001825 152.10909999999996 AuxInfo=1/0/N:8,9,12,10,11,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s4;s2;s2;s6;s7;s10s11;s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000007560 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:8,9,12,10,11,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s4;s2;s2;s6;s7;s10s11;s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24119.inp" -scrdir="/scratch/" chk=000007560-Freq.chk nprocshared=8 mem=21GB #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 000007560 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000394 0.000118 0.066002 0.013799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.659704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.8281044013 144 336 144 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 152.10909999999996 AuxInfo=1/0/N:8,9,12,10,11,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s4;s2;s2;s6;s7;s10s11;s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342355 0.000000 2.359525 2.362087 0.000000 2.978951 3.733542 1.422762 0.000000 1.271125 1.403597 1.407086 2.540457 0.000000 4.381126 4.761071 2.425470 1.423556 3.774563 0.000000 2.894850 4.456456 2.508322 1.421272 3.074259 2.455581 0.000000 2.784483 1.471256 3.718320 4.996253 2.466899 6.143554 5.461026 0.000000 3.696264 1.469581 2.797271 4.198706 2.531976 4.848673 5.254583 2.523981 0.000000 5.376088 6.090614 3.729305 2.459724 4.989288 1.408957 2.836304 7.423806 6.254396 0.000000 4.256520 5.853564 3.775726 2.445233 4.481246 2.810671 1.411781 6.871244 6.568375 2.436534 0.000000 5.336695 6.562319 4.267043 2.846313 5.286037 2.449036 2.464767 7.748575 7.008848 1.414516 1.413520 0.000000 3.244397 2.489615 1.020335 2.066599 2.087505 2.513574 3.376546 3.957472 2.335241 3.920157 4.511754 4.745007 0.000000 4.893842 4.740876 2.632215 2.188265 4.037128 1.098647 3.451771 6.196460 4.491405 2.173384 3.909310 3.441528 2.268907 0.000000 2.171018 4.169855 2.751373 2.171825 2.776811 3.439934 1.091104 4.923460 5.225818 3.927330 2.190515 3.459031 3.749519 4.347315 0.000000 3.545026 2.135226 4.358320 5.653695 3.203218 6.741098 6.161595 1.107189 2.827683 8.038325 7.560389 8.407334 4.492424 6.724760 5.642714 0.000000 3.540300 2.135180 4.364432 5.657819 3.203432 6.749192 6.160038 1.107164 2.830761 8.044899 7.558890 8.409653 4.505363 6.736675 5.637035 1.801125 0.000000 2.254667 2.091679 3.878946 4.959263 2.481138 6.250148 5.131414 1.100608 3.429871 7.418510 6.508272 7.540170 4.372126 6.490952 4.411868 1.797237 1.796702 0.000000 4.444185 2.101998 3.876524 5.288121 3.414583 5.943853 6.294611 2.534432 1.101434 7.351030 7.632804 8.106906 3.431123 5.541937 6.178343 2.584584 2.570578 3.605075 0.000000 4.100766 2.153114 2.846218 4.132754 2.906994 4.598249 5.286394 3.261526 1.110038 5.986192 6.522230 6.834954 2.216782 4.136810 5.388425 3.308187 3.776441 4.093853 1.778018 0.000000 4.085506 2.151259 2.818383 4.099236 2.889455 4.564418 5.252157 3.278170 1.109673 5.950420 6.485432 6.797313 2.195251 4.107113 5.357592 3.788978 3.341413 4.105779 1.777052 1.807366 0.000000 6.410784 6.926042 4.593775 3.448008 5.924988 2.168872 3.932196 8.312081 6.910447 1.095934 3.434709 2.182633 4.597243 2.491030 5.023177 8.894038 8.902725 8.387587 7.986000 6.563026 6.528549 0.000000 4.681253 6.556844 4.665236 3.432616 5.155387 3.906801 2.163594 7.422252 7.416979 3.432205 1.096152 2.177304 5.484158 5.005446 2.510313 8.118065 8.113500 6.915442 8.449738 7.423173 7.386457 4.345242 0.000000 6.349991 7.653847 5.362001 3.941410 6.365389 3.442628 3.455667 8.822693 8.097186 2.183775 2.184692 1.095102 5.818849 4.346531 4.364913 9.480745 9.482625 8.576807 9.196321 7.902324 7.863972 2.521160 2.515979 0.000000 C9H12N2O 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 0 152.10909999999996 AuxInfo=1/0/N:8,9,12,10,11,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s4;s2;s2;s6;s7;s10s11;s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5160604 0.4680461 0.3966710 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= 4656 NPrTT= 23724 LenC2= 4332 LenP2D= 14970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.71D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.937906724996 -533.804794329446 0.133112395549 -534.108304763671 -0.303510434225 -534.174491083747 -0.066186320076 -534.193634241951 -0.019143158204 -534.199722699847 -0.006088457896 -534.200117430209 -0.000394730362 -534.200139502612 -0.000022072403 -534.200141543688 -0.000002041076 -534.200160679050 -0.000019135362 -534.200160575545 0.000000103505 -534.200160876371 -0.000000300826 -534.200160900215 -0.000000023844 -534.200160923935 -0.000000023720 -534.200160924660 -0.000000000725 -534.200160924685 -0.000000000026 -534.200160924697 -0.000000000011 -534.200160925 17 5.315263172972e+02 -2.573997316348e+03 8.434427337251e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 2818572288 MDV= 2763987207 LenX= 2763987207 LenY= 2763966030 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= 10440 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 10440 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= 5.87D-15 1.33D-09 XBig12= 3.23D+02 1.18D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 6.95D+01 1.95D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 3.79D-01 8.95D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 9.22D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.86D-08 2.41D-05. 7 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.42D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 6.17D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.747 2.471 116.223 0.058 0.197 56.473 291.806 7.115 244.137 0.101 0.524 84.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602S 2017-04-14T21:51:44.000+02:00 -18.72245 -14.03556 -14.03210 -10.02269 -9.94974 -9.94831 -9.92335 -9.90361 -9.90267 -9.89768 -9.89474 -9.88921 -0.95468 -0.86394 -0.84713 -0.76172 -0.67849 -0.66878 -0.66742 -0.62731 -0.56227 -0.54900 -0.50666 -0.49529 -0.46984 -0.43776 -0.43165 -0.41731 -0.39289 -0.37991 -0.37344 -0.37078 -0.36656 -0.36636 -0.35456 -0.33414 -0.31991 -0.31177 -0.29585 -0.26380 -0.21916 -0.20616 -0.20166 -0.18378 -0.03178 -0.02965 0.02258 0.04363 0.06935 0.08854 0.09227 0.10948 0.11272 0.12219 0.13541 0.13800 0.14508 0.15227 0.16137 0.16712 0.17935 0.18907 0.19584 0.20288 0.22535 0.23334 0.23909 0.25806 0.26956 0.27961 0.28611 0.28978 0.29879 0.30319 0.31852 0.31933 0.33769 0.34190 0.35758 0.36060 0.37130 0.38053 0.39074 0.39830 0.40268 0.40417 0.41265 0.43797 0.44239 0.45107 0.48209 0.48753 0.50589 0.51772 0.56520 0.59529 0.59990 0.61869 0.63326 0.63786 0.65978 0.66862 0.69434 0.71569 0.79978 0.80784 0.82075 0.85744 0.87756 0.90342 0.91350 0.92298 0.95093 0.97570 1.01134 1.01435 1.01927 1.03602 1.06198 1.09078 1.11840 1.12981 1.14562 1.17651 1.21246 1.27594 1.28892 1.36499 1.40390 1.45255 1.50127 1.71654 22.28928 22.39971 22.51938 22.55580 22.56032 22.56527 22.64036 22.68398 22.77795 31.48625 31.52653 41.56690 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 N N C C C C C C C C C H H H H H H H H H H H H -0.316146 -0.164866 -0.502770 0.475964 0.301305 -0.444855 -0.340091 -0.630992 -0.669880 -0.200474 -0.213134 -0.261564 0.319145 0.209687 0.310425 0.223491 0.223640 0.289912 0.248387 0.235658 0.235638 0.222227 0.223261 0.226032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.316146 -0.164866 -0.183625 0.475964 0.301305 -0.235168 -0.029666 0.106052 0.049803 0.021753 0.010127 -0.035533 0.00000 9.24341335e-01 1.66189843e+00 7.18492811e-04 1.78746887e+02 2.47082380e+00 1.16223451e+02 5.80992119e-02 1.96674144e-01 5.64728291e+01 -9.8763 -8.3824 -0.0009 -0.0007 -0.0007 3.3679 34.6179 60.5572 83.6262 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 33.6594 60.5249 83.6113 122.7229 129.5474 163.5731 206.6773 253.9658 260.6023 320.0366 381.3795 407.6121 430.4133 501.4426 562.8568 586.5795 616.2456 624.8449 695.6089 703.4443 764.3300 829.4614 837.1554 853.9906 911.4714 967.8540 982.6258 998.3029 1001.9710 1028.5433 1059.3382 1087.2927 1096.1084 1136.0727 1160.8337 1170.4444 1186.4042 1251.7635 1267.5783 1314.5473 1345.4146 1385.2691 1417.9853 1429.7913 1447.8979 1480.8731 1481.6861 1486.8898 1494.2981 1496.6080 1517.5950 1598.1210 1616.6020 1626.3251 2937.3633 2964.0670 3004.8817 3037.6268 3096.6582 3101.0627 3115.3226 3128.8063 3140.3736 3163.2464 3195.2944 3549.9905 2.9564 3.7595 2.0551 1.8797 3.9240 1.1771 2.2580 4.3207 3.1852 4.3873 4.5673 2.9471 3.2080 2.2129 1.3651 5.5808 6.3020 5.4620 1.9768 10.9908 1.7134 5.2942 1.2762 6.4691 1.4264 1.3436 5.8246 1.3006 2.7517 2.0112 1.4134 1.5449 1.2314 1.3303 2.4151 1.0545 1.1128 3.6831 2.3647 1.6767 2.3972 5.9101 1.1529 2.3825 1.2028 1.0691 1.0753 2.4034 1.0453 1.1941 1.9582 6.0986 5.2820 4.6728 1.0383 1.0366 1.1017 1.1024 1.0940 1.0886 1.0963 1.0865 1.0932 1.0998 1.0948 1.0752 0.0020 0.0081 0.0085 0.0167 0.0388 0.0186 0.0568 0.1642 0.1275 0.2648 0.3914 0.2885 0.3502 0.3278 0.2548 1.1314 1.4101 1.2565 0.5636 3.2044 0.5897 2.1461 0.5270 2.7797 0.6982 0.7415 3.3135 0.7637 1.6277 1.2536 0.9345 1.0761 0.8717 1.0116 1.9175 0.8511 0.9229 3.4003 2.2386 1.7070 2.5566 6.6821 1.3657 2.8696 1.4856 1.3813 1.3909 3.1307 1.3753 1.5758 2.6572 9.1769 8.1330 7.2818 5.2783 5.3656 5.8610 5.9933 6.1812 6.1677 6.2687 6.2664 6.3520 6.4838 6.5856 7.9833 0.6502 1.6317 6.9523 0.6818 2.5318 0.1841 0.5606 3.9078 5.8776 1.5022 18.7738 0.0140 1.9164 47.7061 26.9988 4.3332 3.8594 0.0733 43.6384 17.0550 95.1240 2.0162 0.0110 2.3226 13.1974 0.2267 6.4477 3.5705 45.0790 0.4223 18.2406 20.4332 0.0260 0.2014 195.1697 2.1914 7.2602 53.8973 34.2624 23.6257 91.6502 110.4958 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