Gaussian 09 GINC-KIMIK2080 CBGUSER 000262904 EM64L-G09RevD.01 7-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 277.01756999999986 0 1 AuxInfo=1/0/N:13,12,9,4,5,8,10,6,11,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23IO1NCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s6;s7;s2s3;s1s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13520.inp" -scrdir="/scratch/" chk=000262904.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 000262904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 11 12 13 13 13 11 10 5 7 10 5 6 14 15 16 17 7 8 9 11 18 12 19 13 12 20 21 22 23 2.1126 1.2162 1.5041 1.4281 1.4119 1.5516 1.5021 1.1058 1.1058 1.1084 1.1084 1.4273 1.383 1.3913 1.404 1.0897 1.4056 1.094 1.5004 1.3898 1.0925 1.098 1.1043 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 7 5 5 5 6 6 14 3 3 3 4 4 16 4 4 7 3 3 6 6 6 11 7 7 12 2 2 3 1 1 8 9 9 11 10 10 10 21 21 22 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 10 10 6 14 15 14 15 15 4 16 17 16 17 17 7 8 8 6 9 9 11 18 18 12 19 19 3 13 13 8 12 12 11 20 20 21 22 23 22 23 23 109.443 124.9239 125.6332 104.5644 111.5009 111.4936 111.3747 111.35 106.6582 105.7477 109.8562 109.879 111.4635 111.4745 108.4006 110.3413 129.4047 120.254 109.9036 128.5897 121.5067 117.7143 121.107 121.1787 117.8354 120.9389 121.2256 120.0855 123.8093 116.1052 118.3097 119.2308 122.4596 120.2301 118.8807 120.8893 112.5466 109.5507 112.5078 106.8672 108.2002 106.8608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 7 10 10 10 5 5 10 10 5 5 7 7 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 8 8 4 4 7 7 3 3 6 6 6 6 18 18 7 7 19 19 2 2 2 3 3 3 1 1 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 5 5 5 5 5 5 7 7 7 7 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 4 16 17 4 16 17 6 9 6 9 2 13 2 13 3 16 17 3 16 17 3 16 17 7 8 7 8 7 8 3 9 3 9 11 18 11 18 12 19 12 19 1 12 1 12 11 20 11 20 21 22 23 21 22 23 9 20 9 20 0.081 -120.3196 120.507 -179.8524 59.747 -59.4264 -0.0364 179.9514 179.8965 -0.1158 179.9628 -0.049 0.04 -179.9718 -0.0919 119.2536 -119.4708 -120.5614 -1.2159 120.0597 120.3441 -120.3104 0.9653 0.0744 -179.9301 120.628 -59.3765 -120.4574 59.5382 -0.0262 179.985 179.9778 -0.011 -179.9894 0.0091 0.0057 -179.9957 -179.9785 0.0263 0.008 -179.9872 -179.9974 0.002 0.0041 -179.9966 -0.0002 179.9989 179.9949 -0.0059 118.9448 0.2058 -118.5006 -61.043 -179.782 61.5117 179.9945 -0.0046 -0.0048 179.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4560 LenP2D= 16018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 5.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00760 0.00903 0.01070 0.01324 0.01447 0.01534 0.01774 0.02080 0.02111 0.02120 0.02144 0.02181 0.02209 0.03908 0.03995 0.05548 0.05888 0.07198 0.07541 0.08194 0.08200 0.08322 0.10686 0.14219 0.14410 0.16000 0.16000 0.16003 0.16007 0.16368 0.21097 0.22504 0.22857 0.24105 0.24622 0.24865 0.25012 0.25181 0.27025 0.30702 0.31706 0.32211 0.32757 0.32770 0.32971 0.33049 0.33120 0.33904 0.33926 0.33971 0.34521 0.34814 0.35552 0.36363 0.39384 0.41870 0.44206 0.45671 0.46556 0.47845 0.49809 0.81950 RFO step: Lambda=-6.31760329D-06. 1 2 3 0.00204564 0.00000304 0.00000000 0.00000246 0.00000036 0.00000036 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 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4.07493 2.40030 2.83219 2.69516 2.64331 2.95120 2.87687 2.08747 2.08751 2.08741 2.08734 2.68033 2.65384 2.67102 2.67666 2.06816 2.67636 2.06029 2.88396 2.66822 2.06647 2.09032 2.07755 2.09039 1.92428 2.16386 2.19505 1.81421 1.94308 1.94307 1.94719 1.94689 1.87089 1.84113 1.92045 1.92059 1.94883 1.94905 1.88400 1.92656 2.24876 2.10787 1.91859 2.25002 2.11457 2.06102 2.11046 2.11171 2.06148 2.10427 2.11744 2.12831 2.13103 2.02384 2.07982 2.08338 2.11998 2.10146 2.08032 2.10140 1.94820 1.88294 1.94769 1.90253 1.87948 1.90231 0.00212 -2.10237 2.10695 -3.13973 1.03896 -1.03490 -0.00114 3.14048 3.14072 -0.00085 3.14158 0.00086 -0.00031 -3.14103 -0.00220 2.08360 -2.08830 -2.10072 -0.01491 2.09637 2.09595 -2.10143 0.00985 0.00164 -3.14035 2.09738 -1.04461 -2.09393 1.04727 -0.00038 3.14119 3.14157 -0.00004 -3.14116 0.00037 0.00000 3.14152 -3.14156 0.00009 0.00005 -3.14148 3.14158 0.00003 0.00005 -3.14149 -0.00002 3.14157 3.14151 -0.00008 2.09306 0.00323 -2.08603 -1.04941 -3.13924 1.05469 -3.14157 0.00002 -0.00002 3.14157 0.00030 -0.00096 0.00048 -0.00010 -0.00070 -0.00011 -0.00014 -0.00001 -0.00001 0.00007 0.00007 -0.00019 -0.00001 -0.00049 0.00010 -0.00020 -0.00009 0.00018 -0.00028 -0.00005 -0.00004 -0.00014 -0.00004 -0.00015 -0.00008 0.00041 -0.00033 0.00009 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00014 0.00006 0.00006 0.00001 0.00002 0.00000 0.00007 0.00020 -0.00027 0.00006 -0.00037 0.00032 0.00014 -0.00017 0.00003 -0.00005 -0.00022 0.00027 -0.00046 -0.00003 0.00049 0.00024 -0.00006 -0.00018 0.00005 0.00007 -0.00012 0.00029 -0.00009 0.00027 -0.00016 -0.00017 -0.00016 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00001 0.00008 -0.00008 0.00001 0.00010 0.00000 0.00000 0.00000 0.00000 0.00051 -0.00059 0.00013 -0.00027 0.00082 -0.00001 -0.00002 0.00004 0.00004 -0.00003 -0.00003 0.00018 0.00002 -0.00012 0.00039 0.00006 0.00030 0.00007 0.00012 0.00001 0.00002 0.00003 0.00011 0.00003 0.00011 0.00074 -0.00085 0.00012 0.00004 0.00004 0.00005 0.00005 -0.00029 -0.00014 0.00004 0.00004 0.00006 0.00006 -0.00006 -0.00011 0.00032 -0.00021 0.00002 -0.00016 0.00015 0.00019 -0.00007 -0.00012 0.00004 0.00016 -0.00020 -0.00051 0.00076 -0.00025 -0.00005 0.00018 -0.00013 -0.00003 -0.00013 0.00017 0.00026 0.00034 0.00025 -0.00043 -0.00003 -0.00043 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00006 0.00006 -0.00002 0.00002 0.00001 0.00002 -0.00014 -0.00014 -0.00013 0.00017 0.00017 0.00018 -0.00001 0.00000 0.00014 0.00014 -0.00015 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00001 0.00015 -0.00008 0.00007 0.00023 0.00000 0.00000 0.00000 0.00000 0.00158 -0.00022 0.00128 0.00036 -0.00252 -0.00038 -0.00048 -0.00010 -0.00009 0.00027 0.00026 -0.00069 -0.00004 -0.00080 -0.00030 -0.00063 -0.00055 0.00032 -0.00111 -0.00016 -0.00015 -0.00044 -0.00024 -0.00046 -0.00037 0.00005 0.00032 0.00028 -0.00009 -0.00010 -0.00016 -0.00020 0.00025 -0.00028 0.00015 0.00016 -0.00019 -0.00019 0.00035 0.00029 0.00038 -0.00067 0.00008 -0.00080 0.00072 0.00044 -0.00083 0.00039 -0.00032 -0.00151 0.00183 -0.00056 -0.00117 0.00173 0.00094 -0.00045 -0.00049 0.00031 0.00064 -0.00095 0.00151 -0.00138 0.00145 -0.00076 -0.00017 -0.00073 0.00012 0.00043 -0.00019 -0.00019 0.00012 -0.00050 -0.00007 -0.00004 0.00025 0.00027 0.00122 -0.00061 0.00087 -0.00097 -0.00011 -0.00021 -0.00003 -0.00004 -0.00014 0.00004 -0.00024 -0.00034 -0.00015 0.00008 0.00006 0.00006 0.00004 0.00013 0.00012 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00202 -0.00110 -0.00019 -0.00019 0.00074 0.00165 0.00000 0.00000 0.00000 0.00000 0.00210 -0.00082 0.00141 0.00009 -0.00171 -0.00039 -0.00050 -0.00005 -0.00005 0.00024 0.00023 -0.00051 -0.00002 -0.00092 0.00009 -0.00057 -0.00025 0.00039 -0.00099 -0.00015 -0.00013 -0.00041 -0.00014 -0.00043 -0.00026 0.00079 -0.00053 0.00040 -0.00005 -0.00006 -0.00011 -0.00015 -0.00003 -0.00042 0.00019 0.00020 -0.00014 -0.00013 0.00030 0.00019 0.00069 -0.00088 0.00009 -0.00096 0.00087 0.00064 -0.00090 0.00026 -0.00028 -0.00135 0.00163 -0.00107 -0.00041 0.00148 0.00089 -0.00027 -0.00062 0.00027 0.00051 -0.00078 0.00177 -0.00104 0.00170 -0.00119 -0.00020 -0.00116 0.00010 0.00041 -0.00020 -0.00018 0.00013 -0.00048 -0.00006 -0.00004 0.00022 0.00025 0.00124 -0.00067 0.00092 -0.00099 -0.00010 -0.00020 -0.00001 -0.00018 -0.00028 -0.00009 -0.00007 -0.00017 0.00002 0.00007 0.00006 0.00019 0.00018 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00219 -0.00111 -0.00003 -0.00027 0.00081 0.00188 0.00000 -0.00001 0.00000 -0.00001 4.07703 2.39948 2.83360 2.69526 2.64160 2.95081 2.87637 2.08741 2.08746 2.08765 2.08757 2.67982 2.65381 2.67010 2.67675 2.06759 2.67612 2.06068 2.88297 2.66808 2.06634 2.08991 2.07741 2.08996 1.92402 2.16465 2.19452 1.81461 1.94303 1.94301 1.94709 1.94674 1.87085 1.84072 1.92064 1.92079 1.94869 1.94892 1.88430 1.92674 2.24945 2.10699 1.91868 2.24906 2.11544 2.06165 2.10956 2.11198 2.06119 2.10292 2.11907 2.12723 2.13063 2.02532 2.08071 2.08311 2.11936 2.10173 2.08083 2.10062 1.94996 1.88189 1.94939 1.90134 1.87928 1.90116 0.00222 -2.10197 2.10675 -3.13991 1.03909 -1.03537 -0.00120 3.14044 3.14094 -0.00061 -3.14036 0.00019 0.00061 3.14116 -0.00230 2.08341 -2.08831 -2.10090 -0.01520 2.09627 2.09588 -2.10160 0.00987 0.00171 -3.14029 2.09757 -1.04443 -2.09395 1.04723 -0.00039 3.14116 3.14157 -0.00006 -3.14114 0.00039 0.00000 3.14154 -3.14157 0.00008 0.00007 -3.14146 3.14158 0.00004 0.00005 -3.14150 -0.00003 3.14156 3.14150 -0.00009 2.09087 0.00212 -2.08606 -1.04968 -3.13843 1.05657 -3.14157 0.00002 -0.00002 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000965 0.000179 0.008020 0.002046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.518915e-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 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 11 12 13 13 13 11 10 5 7 10 5 6 14 15 16 17 7 8 9 11 18 12 19 13 12 20 21 22 23 2.1564 1.2702 1.4987 1.4262 1.3988 1.5617 1.5224 1.1046 1.1047 1.1046 1.1046 1.4184 1.4043 1.4134 1.4164 1.0944 1.4163 1.0903 1.5261 1.412 1.0935 1.1062 1.0994 1.1062 -DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 7 5 5 5 6 6 14 3 3 3 4 4 16 4 4 7 3 3 6 6 6 11 7 7 12 2 2 3 1 1 8 9 9 11 10 10 10 21 21 22 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 10 10 6 14 15 14 15 15 4 16 17 16 17 17 7 8 8 6 9 9 11 18 18 12 19 19 3 13 13 8 12 12 11 20 20 21 22 23 22 23 23 110.253 123.9801 125.7669 103.9468 111.3305 111.3299 111.566 111.5484 107.1938 105.4892 110.0337 110.0417 111.6595 111.6725 107.9454 110.3837 128.8445 120.7718 109.9271 128.9167 121.1562 118.0875 120.9203 120.9922 118.1138 120.566 121.3202 121.943 122.0993 115.9577 119.165 119.3689 121.4661 120.4046 119.1938 120.4016 111.6236 107.8844 111.5944 109.0068 107.6864 108.9946 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 7 7 7 10 10 10 5 5 10 10 5 5 7 7 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 8 8 4 4 7 7 3 3 6 6 6 6 18 18 7 7 19 19 2 2 2 3 3 3 1 1 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 5 5 5 5 5 5 7 7 7 7 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 4 16 17 4 16 17 6 9 6 9 2 13 2 13 3 16 17 3 16 17 3 16 17 7 8 7 8 7 8 3 9 3 9 11 18 11 18 12 19 12 19 1 12 1 12 11 20 11 20 21 22 23 21 22 23 9 20 9 0.1213 -120.4572 120.7195 -179.8935 59.5281 -59.2953 -0.0651 179.936 179.95 -0.0489 -180.0008 0.0491 -0.0179 180.032 -0.1261 119.3818 -119.6507 -120.3624 -0.8546 120.113 120.0888 -120.4033 0.5642 0.094 -179.9289 120.1711 -59.8518 -119.9732 60.0039 -0.0221 179.9769 179.9987 -0.0023 -179.9752 0.0211 -0.0002 179.9961 -179.9981 0.0053 0.0031 -179.9935 179.9994 0.0019 0.0031 -179.9944 -0.0014 179.9987 179.9952 -0.0047 119.9232 0.1849 -119.5209 -60.1267 -179.8651 60.4291 -179.9986 0.0014 -0.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 277.01756999999986 AuxInfo=1/0/N:13,12,9,4,5,8,10,6,11,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23IO1NCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s6;s7;s2s3;s1s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.241416 0.000000 6.279105 2.279064 0.000000 5.649300 4.696831 2.436507 0.000000 6.747467 3.678756 1.504069 1.551634 0.000000 4.337079 4.236551 2.337589 1.502139 2.415826 0.000000 4.867754 2.855593 1.428059 2.405024 2.394057 1.427293 0.000000 3.041029 5.266386 3.640350 2.608992 3.779088 1.383045 2.437032 0.000000 4.375342 2.867270 2.540366 3.727715 3.754891 2.459321 1.391261 2.851201 0.000000 7.320646 1.216194 1.411892 3.807861 2.585944 3.699530 2.526285 4.927767 3.118982 0.000000 2.112646 5.237291 4.168474 3.835982 4.733696 2.385412 2.755136 1.404010 2.423729 5.224369 0.000000 3.043438 4.247513 3.768230 4.278954 4.741735 2.793613 2.395332 2.448958 1.405616 4.510865 1.389817 0.000000 8.700741 2.400230 2.471632 4.442714 2.935383 4.774899 3.837171 6.107292 4.601970 1.500412 6.589465 5.979503 0.000000 5.893925 5.421642 3.203498 1.105767 2.210879 2.165620 3.165700 2.971010 4.417777 4.516309 4.259326 4.847423 5.039697 0.000000 5.894502 5.418582 3.201964 1.105837 2.210840 2.165365 3.164395 2.971558 4.416434 4.513680 4.259319 4.846639 5.037226 1.773882 0.000000 7.437738 4.038375 2.150210 2.212431 1.108439 3.177374 3.141350 4.488042 4.438928 2.905310 5.453511 5.450775 2.905501 2.362605 2.962284 0.000000 7.440476 4.037110 2.150454 2.212524 1.108379 3.178989 3.142792 4.490189 4.440730 2.903637 5.455950 5.453061 2.902216 2.961022 2.362639 1.797987 0.000000 3.111559 6.288078 4.495583 2.908506 4.328495 2.158140 3.434272 1.089715 3.940860 5.849357 2.177816 3.434718 6.918661 3.018029 3.019516 4.971070 4.973138 0.000000 5.225192 2.240274 2.850024 4.570851 4.276986 3.454438 2.167399 3.945220 1.094038 2.900938 3.421457 2.183367 4.386602 5.281329 5.279616 4.877464 4.878925 5.034893 0.000000 3.116958 4.732993 4.680439 5.370117 5.768490 3.886104 3.384391 3.437545 2.157029 5.222102 2.164310 1.092523 6.719918 5.924098 5.923231 6.455236 6.457601 4.335092 2.500539 0.000000 8.981948 3.129160 2.802859 4.409483 2.908596 4.933893 4.174407 6.283060 5.065704 2.172582 6.884659 6.392991 1.097968 4.777159 5.094022 2.464396 3.040530 7.012683 4.960109 7.188081 0.000000 9.457013 2.546853 3.396336 5.518245 4.030229 5.733283 4.656485 7.022099 5.193227 2.139989 7.363931 6.598062 1.104269 6.116921 6.115108 3.967732 3.966118 7.890504 4.758650 7.215354 1.768769 0.000000 8.983401 3.126544 2.805595 4.413247 2.913968 4.936576 4.176179 6.285432 5.066265 2.172153 6.886177 6.393690 1.098027 5.100225 4.777988 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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 -18.74140 -14.04627 -10.00855 -9.95853 -9.95247 -9.94643 -9.92650 -9.92514 -9.91771 -9.91349 -9.90743 -9.90633 -0.98311 -0.88602 -0.79487 -0.73868 -0.71126 -0.68062 -0.67619 -0.63093 -0.59358 -0.57596 -0.53751 -0.51127 -0.45877 -0.45615 -0.43774 -0.41939 -0.41624 -0.41059 -0.39458 -0.38228 -0.36172 -0.35926 -0.35626 -0.35497 -0.34680 -0.32676 -0.31612 -0.31031 -0.28429 -0.23618 -0.23265 -0.23031 -0.21287 -0.18633 -0.05426 -0.05073 -0.04558 -0.00470 0.03883 0.04877 0.04936 0.06039 0.06697 0.08234 0.09165 0.09609 0.11352 0.12598 0.13632 0.14482 0.15455 0.16911 0.17649 0.17822 0.18862 0.19224 0.20277 0.21830 0.22507 0.23546 0.24110 0.25095 0.26647 0.27129 0.28643 0.29149 0.29741 0.30104 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4.786692 4.714607 5.414251 5.809444 3.908385 3.418717 3.455956 2.170823 5.253253 2.179949 1.093530 6.776580 5.966278 5.965287 6.494976 6.497809 4.361474 2.516502 0.000000 9.059453 3.181896 2.798745 4.371956 2.861520 4.912194 4.169729 6.285342 5.092726 2.190159 6.919153 6.425824 1.106151 4.728059 5.049892 2.400087 2.987019 7.004228 4.997197 7.231483 0.000000 9.529871 2.538880 3.382110 5.494158 3.992993 5.710547 4.642388 7.024588 5.200616 2.137337 7.392829 6.615805 1.099390 6.086717 6.084446 3.923771 3.921471 7.888370 4.772103 7.242624 1.795645 0.000000 9.059968 3.179473 2.800432 4.374650 2.866048 4.913937 4.170681 6.286748 5.092620 2.189821 6.919791 6.425788 1.106186 5.055240 4.727552 2.997467 2.400815 7.005979 4.996348 7.230979 1.786253 1.795538 0.000000 1.7204397 0.1887978 0.1706810 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4559 LenP2D= 15973. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 5.83D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -527.552709524753 -527.488875416549 0.063834108204 -527.714859010447 -0.225983593898 -527.751166367896 -0.036307357450 -527.792284992580 -0.041118624684 -527.794097807568 -0.001812814987 -527.794324101693 -0.000226294125 -527.794370111437 -0.000046009744 -527.794372789448 -0.000002678011 -527.794373113326 -0.000000323878 -527.794373123031 -0.000000009705 -527.794373129897 -0.000000006866 -527.794373130158 -0.000000000261 -527.794373130213 -0.000000000055 -527.794373130213 0.000000000000 -527.794373130 15 5.177098709327e+02 -2.678142980902e+03 9.054224347224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 402653184 MDV= 336709348 LenX= 336709348 LenY= 336686106 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.11776283e+00 1.76643448e+00 6.08690091e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014957740 -0.001526263 -0.000006312 0.007928137 -0.074864726 -0.000063959 0.000428898 0.008678283 -0.000079737 -0.000633845 0.010250041 -0.000055444 -0.007685296 -0.002387089 0.000061713 -0.014529322 -0.010485557 0.000040433 -0.010053452 0.015668199 0.000010239 0.005900989 0.006224429 -0.000009700 -0.003908879 -0.016346498 0.000006146 0.006631406 0.063937773 0.000111510 0.009861476 0.003192091 -0.000007552 -0.001022445 -0.013919613 0.000005977 -0.017285312 -0.000704329 0.000008030 -0.000624641 0.000000339 -0.000237047 -0.000628091 -0.000005610 0.000262531 0.000170177 -0.000354351 -0.002350536 0.000174514 -0.000371094 0.002334066 0.001753452 0.002312705 -0.000002567 0.001605394 0.002574389 0.000000304 0.000926058 -0.000192963 0.000000147 0.001026839 0.004623954 0.003299294 0.004004543 -0.000897730 -0.000013528 0.001001662 0.004593620 -0.003314010 0.074864726 0.013193420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.801163391185 -527.801306169392 -0.000142778207 -527.801211622879 0.000094546513 -527.801347472764 -0.000135849885 -527.801351430046 -0.000003957282 -527.801351718280 -0.000000288234 -527.801351775729 -0.000000057449 -527.801351777326 -0.000000001598 -527.801351777760 -0.000000000434 -527.801351777792 -0.000000000032 -527.801351777804 -0.000000000012 -527.801351778 11 5.172430926589e+02 -2.665973668309e+03 8.995909711768e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 402653184 MDV= 336709348 LenX= 336709348 LenY= 336686106 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= 11476 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 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 -18.739656 -14.054914 -10.009883 -9.962401 -9.957631 -9.954499 -9.930880 -9.930571 -9.923864 -9.919543 -9.912667 -9.910260 -0.955313 -0.887690 -0.791461 -0.737799 -0.709786 -0.678144 -0.674043 -0.631581 -0.597038 -0.577385 -0.540271 -0.512320 -0.458527 -0.458004 -0.437124 -0.418691 -0.414198 -0.404699 -0.395730 -0.381691 -0.363406 -0.360297 -0.356372 -0.354926 -0.343955 -0.320364 -0.317707 -0.312391 -0.280389 -0.236909 -0.234749 -0.231540 -0.207408 -0.190740 -0.065794 -0.057939 -0.049905 -0.011286 0.038516 0.047709 0.048010 0.057507 0.061758 0.079884 0.085814 0.092147 0.110780 0.120292 0.136728 0.141000 0.152660 0.166915 0.170712 0.175036 0.183685 0.187468 0.201036 0.213945 0.224478 0.232467 0.240256 0.250604 0.266696 0.267063 0.281241 0.291302 0.293674 0.299068 0.310124 0.329631 0.338353 0.340614 0.351914 0.367188 0.376756 0.381658 0.393803 0.401439 0.414735 0.419997 0.430680 0.439058 0.446424 0.455906 0.463761 0.482021 0.500094 0.509726 0.509996 0.539725 0.580633 0.614557 0.619959 0.640990 0.654525 0.667089 0.716683 0.749916 0.765369 0.776295 0.791984 0.836120 0.865506 0.905264 0.913771 0.930704 0.946815 0.966373 0.980987 1.003623 1.013519 1.018687 1.063211 1.089910 1.094188 1.103531 1.156760 1.174828 1.202098 1.247107 1.272537 1.315275 1.374580 1.426773 1.508433 1.661106 12.939575 22.282680 22.411398 22.524375 22.528722 22.576657 22.612950 22.636024 22.659725 22.699192 22.777377 31.508135 41.544663 29.117567 22.045137 15.958484 15.958509 15.954506 15.957782 15.956648 15.953552 15.954429 15.955252 15.954588 15.954854 2.373690 2.046428 1.555401 1.565230 1.476918 1.587508 1.408405 0.946845 1.580645 1.429292 1.496669 1.412367 0.938336 1.353246 1.596680 1.295516 1.416258 1.032117 1.308744 1.377133 1.265391 1.055250 1.389299 1.096254 2.018979 1.276999 1.361607 1.302109 1.360137 1.113822 0.573226 1.009575 2.384276 1.495886 1.262480 1.721069 1.409925 1.921846 0.325159 0.448364 0.276313 1.020358 1.476884 1.051389 1.508830 1.318542 1.591477 1.363729 1.207916 1.190614 1.115703 1.427714 1.430993 1.351176 1.379772 1.495004 1.358315 1.117928 1.044424 1.390172 1.391550 1.613621 1.748410 1.569316 2.022941 1.158124 1.448432 1.250462 2.051869 2.121106 1.317674 1.498493 1.764789 1.320008 1.714143 2.179542 2.188749 2.221178 1.306537 2.293574 1.884533 1.496939 1.983229 1.381625 2.565486 2.040762 3.332713 1.548461 2.261125 2.167394 1.857632 2.897910 2.157567 2.566775 2.740888 2.310702 2.670289 2.142670 1.249423 2.540743 2.534591 2.968032 2.529198 3.020944 2.622488 2.719876 2.825752 3.049353 2.507443 2.782744 2.605605 2.691087 2.591040 2.820861 2.572095 2.639090 2.925205 2.664905 2.496238 2.581038 2.670004 2.786934 3.391187 2.929896 3.595363 5.069675 2.839404 57.401441 57.404895 57.385782 57.403142 57.397222 57.388172 57.392711 57.394347 57.392214 57.384225 80.072873 105.845901 5.172430926589D+02 PT621.200S Wed Mar 7 02:56:49 2018 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 I O N C C C C C C C C C C H H H H H H H H H H 0.092107 -0.229814 -0.238275 -0.549872 -0.364345 0.246561 0.252470 -0.303640 -0.300392 0.195642 -0.387403 -0.143672 -0.791091 0.245344 0.245331 0.233105 0.233026 0.262269 0.312731 0.250135 0.236127 0.267404 0.236252 0.00000 -9.95450 -9.93088 -9.93057 -9.92386 -9.91954 -9.91267 -9.91026 -0.95531 -0.88769 -0.79146 -0.73780 -0.70979 -0.67814 -0.67404 -0.63158 -0.59704 -0.57738 -0.54027 -0.51232 -0.45853 -0.45800 -0.43712 -0.41869 -0.41420 -0.40470 -0.39573 -0.38169 -0.36341 -0.36030 -0.35637 -0.35493 -0.34396 -0.32036 -0.31771 -0.31239 -0.28039 -0.23691 -0.23475 -0.23154 -0.20741 -0.19074 -0.06579 -0.05794 -0.04991 -0.01129 0.03852 0.04771 0.04801 0.05751 0.06176 0.07988 0.08581 0.09215 0.11078 0.12029 0.13673 0.14100 0.15266 0.16691 0.17071 0.17504 0.18369 0.18747 0.20104 0.21394 0.22448 0.23247 0.24026 0.25060 0.26670 0.26706 0.28124 0.29130 0.29367 0.29907 0.31012 0.32963 0.33835 0.34061 0.35191 0.36719 0.37676 0.38166 0.39380 0.40144 0.41473 0.42000 0.43068 0.43906 0.44642 0.45591 0.46376 0.48202 0.50009 0.50973 0.51000 0.53973 0.58063 0.61456 0.61996 0.64099 0.65453 0.66709 0.71668 0.74992 0.76537 0.77629 0.79198 0.83612 0.86551 0.90526 0.91377 0.93070 0.94682 0.96637 0.98099 1.00362 1.01352 1.01869 1.06321 1.08991 1.09419 1.10353 1.15676 1.17483 1.20210 1.24711 1.27254 1.31528 1.37458 1.42677 1.50843 1.66111 12.93957 22.28268 22.41140 22.52437 22.52872 22.57666 22.61295 22.63602 22.65972 22.69919 22.77738 31.50813 41.54466 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 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 -18.73966 -14.05491 -10.00988 -9.96240 -9.95763 -9.95450 -9.93088 -9.93057 -9.92386 -9.91954 -9.91267 -9.91026 -0.95531 -0.88769 -0.79146 -0.73780 -0.70979 -0.67814 -0.67404 -0.63158 -0.59704 -0.57738 -0.54027 -0.51232 -0.45853 -0.45800 -0.43712 -0.41869 -0.41420 -0.40470 -0.39573 -0.38169 -0.36341 -0.36030 -0.35637 -0.35493 -0.34396 -0.32036 -0.31771 -0.31239 -0.28039 -0.23691 -0.23475 -0.23154 -0.20741 -0.19074 -0.06579 -0.05794 -0.04991 -0.01129 0.03852 0.04771 0.04801 0.05751 0.06176 0.07988 0.08581 0.09215 0.11078 0.12029 0.13673 0.14100 0.15266 0.16691 0.17071 0.17504 0.18369 0.18747 0.20104 0.21394 0.22448 0.23247 0.24026 0.25060 0.26670 0.26706 0.28124 0.29130 0.29367 0.29907 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.03581 0.95873 0.70711 1.06704 1.05873 0.30283 0.84209 0.86039 0.00834 0.04103 0.03216 1.13252 0.85920 0.97168 0.86924 1.32278 1.03356 1.02019 0.44187 0.22786 0.39113 1.15921 0.83100 0.82431 0.71612 0.96584 0.95079 1.16332 0.10268 0.07479 0.42801 1.17423 0.81418 0.72146 0.66967 0.83584 0.90641 0.94242 0.09030 0.14727 0.24420 1.17434 0.81422 0.73418 0.63794 0.91882 0.74627 0.96124 0.09742 0.05311 0.23064 1.17436 0.81392 0.75472 0.39896 0.92252 0.88220 0.79390 -0.08112 -0.10336 0.21837 1.17437 0.81392 0.76418 0.33956 0.80933 0.95821 0.81362 -0.05194 -0.09122 0.20531 1.17435 0.81404 0.75115 0.54260 0.91863 0.92542 0.78259 0.01346 0.15388 0.22216 1.17436 0.81406 0.75468 0.53021 0.91944 0.93608 0.76488 0.03187 0.14333 0.23208 1.17455 0.81418 0.79204 0.24588 0.88760 0.85059 0.73863 0.08286 0.05865 0.16921 1.17454 0.81402 0.74522 0.67389 0.76442 0.93399 0.82219 0.07468 0.07876 0.28807 1.17440 0.81408 0.75600 0.53596 0.91164 0.93211 0.76487 -0.07425 0.10011 0.22709 1.17419 0.81428 0.72583 0.72593 0.87647 0.94032 0.92150 0.17356 0.22097 0.19648 0.51107 0.24306 0.51107 0.24302 0.51545 0.24680 0.51547 0.24690 0.51337 0.22869 0.50456 0.18004 0.51315 0.23842 0.50574 0.26404 0.50508 0.22533 0.50569 0.26394 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 I O N C C C C C C C C C C H H H H H H H H H H 0.085735 -0.270039 -0.216072 -0.545969 -0.368179 0.225552 0.264639 -0.298282 -0.301001 0.185816 -0.369778 -0.142021 -0.769531 0.245870 0.245917 0.237747 0.237637 0.257945 0.315406 0.248429 0.230211 0.269592 0.230376 0.00000 -9.88358120e-01 1.88909774e+00 4.95414619e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5122 4.8016 0.0013 5.4191 -91.0682 -87.9763 -93.1425 -8.9718 -0.0022 -0.0044 -0.3392 2.7527 -2.4135 -8.9718 -0.0022 -0.0044 -238.5857 31.4284 0.0428 -46.6308 25.7898 0.0062 -78.7529 8.7272 0.0250 -0.0089 -4604.7458 -863.3599 -135.1977 82.5753 0.7902 74.1400 0.0463 0.9595 0.0513 -981.7072 -853.6442 -167.9737 -0.0244 0.2928 38.0261 0 -527.8013518 4.217E-9 2.587E-4 -0.2521729,2.0465703,-1.7943974,-6.6702968,-0.0016107,-0.0032762 C01 [X(C10H10I1N1O1)] -0.9883581 1.8890977 0.0004954 @ 0.000293427 -0.000119491 0.000000211 0.000022605 0.000989654 0.000032249 -0.000440509 -0.001088604 0.000008109 -0.000057686 -0.000292121 0.000006924 0.000119919 0.000554955 0.000001082 -0.000272040 0.000421485 -0.000001371 0.000597574 -0.000235826 0.000004522 -0.000049564 -0.000193351 0.000000600 -0.000014545 0.000250424 -0.000002308 0.000196140 -0.000333868 -0.000073854 -0.000016977 -0.000032289 -0.000000158 -0.000218382 0.000127348 0.000000446 0.000662844 0.000067020 0.000016579 0.000018811 -0.000007897 -0.000015394 0.000019707 -0.000010168 0.000012219 -0.000000567 0.000044318 0.000070831 0.000000888 0.000044683 -0.000067108 -0.000181843 -0.000123752 0.000001207 -0.000311461 -0.000013882 -0.000000589 0.000052331 0.000066242 -0.000000361 -0.000210644 -0.000093596 -0.000138246 -0.000008863 0.000072317 0.000000668 -0.000201165 -0.000093601 0.000143742 277.01756999999986 AuxInfo=1/0/N:13,12,9,4,5,8,10,6,11,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23IO1NCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s6;s7;s2s3;s1s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000262904 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10INO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.01756999999986 0 1 AuxInfo=1/0/N:13,12,9,4,5,8,10,6,11,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23IO1NCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s6;s7;s2s3;s1s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22441.inp" -scrdir="/scratch/" chk=000262904-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 000262904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001038 0.000255 0.007164 0.002964 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.645965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.3382447629 151 347 151 46 46 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 23 23 23 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 0 277.01756999999986 AuxInfo=1/0/N:13,12,9,4,5,8,10,6,11,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23IO1NCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s6;s7;s2s3;s1s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.358601 0.000000 6.362703 2.334516 0.000000 5.743137 4.753927 2.436237 0.000000 6.844582 3.720811 1.498729 1.561706 0.000000 4.419708 4.279998 2.329115 1.522375 2.429527 0.000000 4.953391 2.905493 1.426218 2.415281 2.400032 1.418369 0.000000 3.103718 5.330120 3.656422 2.640397 3.812527 1.404349 2.454006 0.000000 4.445998 2.913313 2.562150 3.759463 3.782142 2.466581 1.413440 2.868139 0.000000 7.396254 1.270182 1.398779 3.791913 2.558542 3.678413 2.514507 4.932590 3.131896 0.000000 2.156361 5.315763 4.208297 3.884316 4.785160 2.418993 2.797067 1.416427 2.454301 5.255961 0.000000 3.103218 4.302193 3.798062 4.322052 4.781452 2.814871 2.426983 2.467351 1.416271 4.532853 1.411963 0.000000 8.798560 2.450013 2.480805 4.429768 2.907303 4.772693 3.848388 6.131007 4.640957 1.526124 6.643336 6.026820 0.000000 5.987308 5.472917 3.199147 1.104641 2.216794 2.184981 3.172413 3.002469 4.445834 4.495470 4.305210 4.888395 5.018512 0.000000 5.987822 5.469824 3.197240 1.104663 2.216802 2.184776 3.170967 3.003063 4.444333 4.492841 4.305160 4.887496 5.015789 1.778185 0.000000 7.535268 4.071599 2.144905 2.220924 1.104610 3.191200 3.145783 4.521986 4.464027 2.876001 5.504655 5.489215 2.865474 2.371267 2.967265 0.000000 7.538433 4.070715 2.144977 2.221059 1.104570 3.193230 3.147573 4.524557 4.466229 2.874644 5.507549 5.491956 2.861690 2.965804 2.371455 1.786645 0.000000 3.174666 6.353378 4.508087 2.931966 4.357514 2.179327 3.450216 1.094422 3.962556 5.850767 2.190994 3.460126 6.934380 3.044980 3.046576 5.001686 5.004121 0.000000 5.292491 2.275694 2.868902 4.594155 4.294829 3.454360 2.180317 3.958346 1.090258 2.920975 3.449054 2.190842 4.432099 5.300701 5.298806 4.893103 4.894931 5.052768 0.000000 3.164508 4.786691 4.714607 5.414251 5.809444 3.908385 3.418717 3.455956 2.170823 5.253253 2.179949 1.093530 6.776580 5.966279 5.965287 6.494976 6.497808 4.361474 2.516502 0.000000 9.059453 3.181897 2.798745 4.371957 2.861520 4.912195 4.169730 6.285342 5.092726 2.190160 6.919153 6.425824 1.106151 4.728060 5.049892 2.400088 2.987019 7.004228 4.997198 7.231483 0.000000 9.529871 2.538880 3.382109 5.494158 3.992992 5.710547 4.642388 7.024588 5.200615 2.137337 7.392828 6.615805 1.099389 6.086717 6.084445 3.923771 3.921470 7.888369 4.772103 7.242624 1.795645 0.000000 9.059968 3.179474 2.800432 4.374650 2.866048 4.913937 4.170681 6.286748 5.092620 2.189821 6.919791 6.425788 1.106186 5.055240 4.727551 2.997467 2.400815 7.005979 4.996349 7.230980 1.786253 1.795537 0.000000 C10H10INO 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 0 277.01756999999986 AuxInfo=1/0/N:13,12,9,4,5,8,10,6,11,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23IO1NCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s6;s7;s2s3;s1s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7204393 0.1887979 0.1706810 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= 4753 NPrTT= 23941 LenC2= 4559 LenP2D= 15973. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 5.83D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 150 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -527.563927791256 -527.391601089671 0.172326701585 -527.692027852762 -0.300426763092 -527.722266100268 -0.030238247506 -527.794790744999 -0.072524644731 -527.800387632783 -0.005596887784 -527.801173006450 -0.000785373667 -527.801226072677 -0.000053066228 -527.801233189338 -0.000007116660 -527.801233576246 -0.000000386908 -527.801233598112 -0.000000021866 -527.801233600428 -0.000000002316 -527.801233600580 -0.000000000153 -527.801233600625 -0.000000000045 -527.801233600625 0.000000000000 -527.801233601 15 5.172431150212e+02 -2.665973494453e+03 8.995909010682e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699913. IVT= 89059 IEndB= 89059 NGot= 939524096 MDV= 873580012 LenX= 873580012 LenY= 873556770 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523711 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67617895. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.71D-15 1.39D-09 XBig12= 4.57D+02 1.52D+01. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.71D-15 1.39D-09 XBig12= 9.28D+01 1.67D+00. 69 vectors produced by pass 2 Test12= 6.71D-15 1.39D-09 XBig12= 6.62D-01 2.47D-01. 69 vectors produced by pass 3 Test12= 6.71D-15 1.39D-09 XBig12= 3.88D-04 2.70D-03. 51 vectors produced by pass 4 Test12= 6.71D-15 1.39D-09 XBig12= 6.73D-08 7.37D-05. 10 vectors produced by pass 5 Test12= 6.71D-15 1.39D-09 XBig12= 1.57D-11 6.39D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.39D-09 XBig12= 2.89D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 342 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.522 -1.262 130.998 0.011 0.008 61.127 386.345 -14.750 277.547 0.005 0.008 96.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1027.800S Wed Mar 7 03:01:12 2018 -18.73964 -14.05492 -10.00988 -9.96240 -9.95764 -9.95451 -9.93088 -9.93058 -9.92387 -9.91955 -9.91267 -9.91025 -0.95531 -0.88769 -0.79146 -0.73780 -0.70979 -0.67815 -0.67404 -0.63159 -0.59704 -0.57739 -0.54027 -0.51232 -0.45852 -0.45800 -0.43712 -0.41869 -0.41420 -0.40470 -0.39573 -0.38169 -0.36340 -0.36030 -0.35637 -0.35493 -0.34395 -0.32037 -0.31771 -0.31240 -0.28039 -0.23691 -0.23472 -0.23155 -0.20740 -0.19074 -0.06580 -0.05794 -0.04991 -0.01129 0.03849 0.04770 0.04801 0.05751 0.06176 0.07989 0.08581 0.09215 0.11079 0.12029 0.13674 0.14101 0.15266 0.16692 0.17070 0.17504 0.18369 0.18748 0.20104 0.21394 0.22449 0.23248 0.24025 0.25060 0.26668 0.26706 0.28126 0.29131 0.29367 0.29907 0.31012 0.32963 0.33838 0.34062 0.35189 0.36717 0.37674 0.38164 0.39379 0.40143 0.41472 0.41999 0.43067 0.43905 0.44641 0.45589 0.46374 0.48203 0.50010 0.50977 0.50999 0.53970 0.58063 0.61455 0.61993 0.64099 0.65452 0.66706 0.71669 0.74992 0.76533 0.77630 0.79200 0.83614 0.86547 0.90527 0.91376 0.93071 0.94680 0.96638 0.98099 1.00363 1.01352 1.01868 1.06318 1.08987 1.09418 1.10355 1.15677 1.17484 1.20212 1.24710 1.27256 1.31528 1.37459 1.42677 1.50843 1.66110 12.93952 22.28268 22.41140 22.52437 22.52872 22.57666 22.61295 22.63602 22.65972 22.69919 22.77737 31.50813 41.54468 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 I O N C C C C C C C C C C H H H H H H H H H H 0.085771 -0.270087 -0.216146 -0.545918 -0.368080 0.225592 0.264861 -0.298238 -0.301218 0.185867 -0.369799 -0.142179 -0.769380 0.245851 0.245898 0.237716 0.237607 0.257937 0.315418 0.248456 0.230170 0.269567 0.230335 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O N C C C C C C C C C C 0.085771 -0.270087 -0.216146 -0.054169 0.107243 0.225592 0.264861 -0.040301 0.014200 0.185867 -0.369799 0.106277 -0.039308 0.00000 1.11576091e+00 1.81655457e+00 -5.37619115e-04 2.38522456e+02 -1.26175765e+00 1.30998099e+02 1.14284690e-02 8.24244982e-03 6.11271748e+01 -40.2287 -9.7971 -4.2190 -0.0001 0.0006 0.0006 11.6036 49.5344 97.3054 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 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