Gaussian 09 GINC-KIMIK2022 CBGUSER 000223141 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.11679999999984 0 1 AuxInfo=1/0/N:18,15,17,13,14,9,12,10,11,16,7,8,2,3,5,4,6,1/E:(4,5)(8,9)(11,12)(14,15,16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:28OO1O1O1O1O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s9;s8s9;;s10s12;s11s12;s9;s1s2s12;s1;s17;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29417.inp" -scrdir="/scratch/" chk=000223141.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223141 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 6 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 17 17 17 18 18 18 16 17 16 7 8 7 8 10 11 10 11 15 13 14 13 14 16 19 20 21 22 23 18 24 25 26 27 28 1.3705 1.4697 1.2083 1.2198 1.2181 1.2173 1.2166 1.4807 1.4838 1.4215 1.418 1.4747 1.4054 1.4043 1.3976 1.3997 1.4864 1.1063 1.1056 1.1045 1.1098 1.1085 1.5118 1.1046 1.1061 1.0976 1.098 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 16 3 3 5 4 4 6 10 10 11 7 7 9 8 8 9 13 13 14 10 10 12 11 11 12 9 9 9 21 21 22 1 1 2 1 1 1 18 18 24 17 17 17 26 26 27 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 5 10 10 6 11 11 11 15 15 9 13 13 9 14 14 14 16 16 12 19 19 12 20 20 21 22 23 22 23 23 2 12 12 18 24 25 24 25 25 26 27 28 27 28 28 117.8157 124.6239 116.5014 118.8747 125.0346 116.2039 118.7533 116.6343 120.5702 122.789 122.2641 116.0082 121.7275 122.7602 115.4405 121.798 119.8192 121.6478 118.5329 119.9965 119.986 120.0174 120.0151 120.1779 119.807 115.5616 111.7556 112.0698 105.5783 107.0035 104.0155 123.1297 109.8718 126.9961 109.8104 108.3416 100.2384 112.9499 113.5478 111.1007 111.3669 111.8233 111.4459 107.5215 107.1976 107.2391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 3 3 5 5 4 4 6 6 11 11 15 15 10 10 15 15 10 10 10 11 11 11 7 7 9 9 8 8 9 9 14 14 16 16 13 13 16 16 13 13 14 14 1 1 1 24 24 24 25 25 25 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 16 16 17 17 17 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 2 12 18 24 25 9 13 9 13 9 14 9 14 7 13 7 13 8 14 8 14 21 22 23 21 22 23 12 19 12 19 12 20 12 20 10 19 10 19 11 20 11 20 1 2 1 2 26 27 28 26 27 28 26 27 28 -1.9404 178.5833 -76.9173 46.8665 163.3086 178.1204 -1.7225 -1.8869 178.2703 153.0881 -26.5019 -27.9014 152.5086 -179.6511 0.1829 1.2459 -178.9201 179.4841 -0.9516 -1.4347 178.1296 179.3161 -59.9271 56.3796 0.2699 121.0267 -122.6666 -179.7841 0.1099 0.3721 -179.7339 -179.2376 0.8468 1.1681 -178.7475 -0.1774 179.9286 179.9317 0.0377 -0.5757 179.3402 179.3186 -0.7655 -4.5294 176.0198 175.5784 -3.8725 -171.1372 -50.8121 69.2069 67.8143 -171.8606 -51.8416 -59.848 60.4771 -179.5039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7212 LenP2D= 23836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.34D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00458 0.00505 0.00653 0.00773 0.00943 0.01526 0.01595 0.01620 0.01765 0.01991 0.02036 0.02072 0.02089 0.02099 0.02120 0.05128 0.05552 0.05647 0.05689 0.05857 0.07304 0.07476 0.09615 0.09973 0.11626 0.13754 0.14863 0.15858 0.15963 0.15998 0.16005 0.16035 0.16116 0.16220 0.21488 0.22584 0.23520 0.23829 0.24373 0.24847 0.24962 0.25021 0.25045 0.25226 0.25969 0.26720 0.28096 0.30521 0.31294 0.32603 0.32629 0.32952 0.33017 0.33091 0.33174 0.33193 0.33491 0.33795 0.33911 0.33971 0.35104 0.35551 0.36189 0.37166 0.39506 0.43172 0.44591 0.45129 0.46044 0.52008 0.55256 0.69144 0.73827 0.95534 0.96058 0.97739 1.00508 RFO step: Lambda=-1.48919659D-07. 1 2 3 0.00105825 0.00000153 0.00000000 0.00000148 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A43 A44 A45 A46 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 2.62331 2.83568 2.37027 2.43801 2.43679 2.43692 2.43723 2.81753 2.81733 2.69683 2.69684 2.86012 2.66159 2.65938 2.66466 2.66506 2.83047 2.06386 2.06734 2.07852 2.08643 2.07906 2.89172 2.08585 2.08087 2.08931 2.08512 2.08385 2.03643 2.16807 2.04752 2.06711 2.17011 2.04747 2.06517 1.98595 2.14766 2.14766 2.10920 2.01008 2.16389 2.10832 2.01231 2.16254 2.07993 2.13648 2.06677 2.08580 2.09353 2.10385 2.08800 2.10170 2.09349 1.94341 1.92855 1.94142 1.86815 1.91294 1.86639 2.17166 1.94444 2.16706 1.92983 1.88965 1.80276 1.94790 1.96023 1.92713 1.90901 1.93784 1.93818 1.88724 1.88584 1.90430 -0.02177 3.12644 -1.50520 0.63375 2.67742 -2.60083 0.54730 0.57296 -2.56209 2.57656 -0.57150 -0.59572 2.53942 -3.11281 0.02165 0.09341 -3.05532 3.11225 -0.02230 -0.09396 3.05467 2.62395 -1.58554 0.48469 -0.44708 1.62661 -2.58635 3.11840 -0.02746 -0.01642 3.12090 -3.11716 0.02684 0.01775 -3.12143 0.00972 -3.12758 -3.13117 0.01472 -0.01036 3.12884 3.13055 -0.01343 -0.01913 3.12906 3.12316 -0.01183 -3.05504 -0.97372 1.14833 1.12359 -3.07827 -0.95622 -1.05141 1.02991 -3.13122 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00007 0.00013 0.00001 0.00004 -0.00002 0.00002 -0.00005 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 0.00010 -0.00003 -0.00002 0.00004 -0.00005 0.00006 -0.00002 0.00011 -0.00013 0.00002 0.00004 -0.00006 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00007 0.00011 -0.00004 0.00006 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00000 0.00007 0.00000 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00007 0.00002 -0.00003 0.00003 -0.00007 -0.00004 0.00012 0.00000 0.00015 -0.00015 0.00011 -0.00012 0.00001 0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00003 0.00017 -0.00016 0.00002 0.00012 0.00000 0.00000 0.00000 0.00014 -0.00004 -0.00005 0.00002 -0.00003 -0.00005 -0.00005 0.00000 0.00004 -0.00002 0.00003 0.00002 -0.00054 -0.00009 0.00092 0.00101 0.00091 0.00027 0.00024 -0.00047 -0.00050 0.00070 0.00079 0.00090 0.00099 0.00014 0.00018 0.00023 0.00028 0.00007 -0.00003 0.00000 -0.00011 -0.00241 -0.00272 -0.00243 -0.00232 -0.00262 -0.00234 -0.00015 -0.00013 -0.00019 -0.00017 -0.00022 -0.00024 -0.00012 -0.00014 0.00003 0.00001 0.00012 0.00010 0.00011 0.00013 0.00003 0.00005 -0.00062 -0.00017 -0.00053 -0.00008 0.00018 0.00012 0.00016 0.00012 0.00006 0.00010 0.00019 0.00013 0.00017 -0.00003 0.00000 -0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00015 0.00025 -0.00003 0.00007 -0.00006 0.00008 -0.00009 -0.00006 0.00006 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00009 -0.00006 0.00015 -0.00003 -0.00001 0.00003 -0.00010 0.00013 -0.00002 0.00013 -0.00018 0.00005 0.00000 -0.00009 0.00008 -0.00004 0.00007 -0.00003 0.00001 -0.00005 0.00004 0.00000 0.00004 -0.00004 -0.00007 0.00001 -0.00004 0.00004 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00013 0.00009 0.00010 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00006 -0.00003 -0.00004 0.00037 0.00032 -0.00093 -0.00098 -0.00092 -0.00046 -0.00017 -0.00030 -0.00001 0.00057 0.00006 0.00038 -0.00013 0.00018 -0.00014 -0.00004 -0.00036 -0.00038 0.00018 -0.00015 0.00040 -0.00059 -0.00058 -0.00059 -0.00083 -0.00082 -0.00082 -0.00028 0.00001 0.00002 0.00031 0.00043 0.00039 -0.00009 -0.00014 0.00007 -0.00022 0.00013 -0.00017 -0.00004 0.00000 -0.00009 -0.00005 0.00020 0.00015 0.00025 0.00020 -0.00034 -0.00026 -0.00030 -0.00035 -0.00026 -0.00031 -0.00030 -0.00021 -0.00026 -0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00022 0.00036 -0.00007 0.00013 -0.00007 0.00008 -0.00008 -0.00010 0.00007 0.00004 -0.00001 -0.00002 0.00006 0.00000 -0.00007 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 -0.00009 0.00018 -0.00010 -0.00005 0.00015 -0.00010 0.00028 -0.00017 0.00025 -0.00030 0.00006 0.00007 -0.00013 0.00006 -0.00003 0.00007 -0.00004 0.00002 -0.00006 0.00004 0.00001 0.00004 -0.00004 -0.00025 0.00004 0.00014 -0.00012 0.00007 0.00014 -0.00002 0.00000 0.00001 0.00001 0.00005 0.00005 0.00000 -0.00002 -0.00008 -0.00005 0.00001 0.00002 0.00004 0.00000 -0.00002 -0.00017 0.00023 0.00000 0.00003 -0.00001 -0.00019 0.00007 -0.00077 -0.00051 0.00127 0.00085 0.00128 0.00087 0.00032 0.00004 0.00020 -0.00009 -0.00030 0.00015 -0.00015 0.00030 -0.00301 -0.00330 -0.00301 -0.00315 -0.00344 -0.00316 -0.00044 -0.00013 -0.00017 0.00014 0.00022 0.00015 -0.00021 -0.00028 0.00010 -0.00021 0.00025 -0.00006 0.00008 0.00014 -0.00006 0.00000 -0.00042 -0.00002 -0.00028 0.00012 -0.00016 -0.00014 -0.00014 -0.00023 -0.00020 -0.00021 -0.00011 -0.00008 -0.00009 2.62328 2.83569 2.37026 2.43798 2.43679 2.43689 2.43719 2.81775 2.81769 2.69676 2.69697 2.86005 2.66167 2.65930 2.66457 2.66512 2.83051 2.06385 2.06732 2.07859 2.08643 2.07900 2.89166 2.08585 2.08087 2.08931 2.08512 2.08385 2.03641 2.16800 2.04743 2.06729 2.17000 2.04742 2.06532 1.98585 2.14794 2.14749 2.10944 2.00977 2.16395 2.10839 2.01218 2.16259 2.07990 2.13655 2.06673 2.08582 2.09347 2.10389 2.08800 2.10173 2.09345 1.94315 1.92859 1.94155 1.86803 1.91301 1.86653 2.17164 1.94445 2.16707 1.92984 1.88969 1.80281 1.94790 1.96021 1.92705 1.90896 1.93785 1.93821 1.88727 1.88584 1.90427 -0.02194 3.12668 -1.50520 0.63379 2.67741 -2.60102 0.54737 0.57220 -2.56260 2.57782 -0.57064 -0.59443 2.54029 -3.11248 0.02169 0.09360 -3.05541 3.11195 -0.02215 -0.09411 3.05497 2.62095 -1.58884 0.48167 -0.45023 1.62317 -2.58951 3.11796 -0.02759 -0.01659 3.12104 -3.11694 0.02700 0.01754 -3.12171 0.00982 -3.12779 -3.13092 0.01466 -0.01028 3.12897 3.13049 -0.01343 -0.01956 3.12904 3.12288 -0.01171 -3.05520 -0.97385 1.14819 1.12337 -3.07847 -0.95643 -1.05152 1.02983 -3.13131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000027 0.006415 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.037337e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 6 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 17 17 17 18 18 18 16 17 16 7 8 7 8 10 11 10 11 15 13 14 13 14 16 19 20 21 22 23 18 24 25 26 27 28 1.3882 1.5006 1.2543 1.2901 1.2895 1.2896 1.2897 1.491 1.4909 1.4271 1.4271 1.5135 1.4085 1.4073 1.4101 1.4103 1.4978 1.0921 1.094 1.0999 1.1041 1.1002 1.5302 1.1038 1.1011 1.1056 1.1034 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 16 3 3 5 4 4 6 10 10 11 7 7 9 8 8 9 13 13 14 10 10 12 11 11 12 9 9 9 21 21 22 1 1 2 1 1 1 18 18 24 17 17 17 26 26 27 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 5 10 10 6 11 11 11 15 15 9 13 13 9 14 14 14 16 16 12 19 19 12 20 20 21 22 23 22 23 23 2 12 12 18 24 25 24 25 25 26 27 28 27 28 28 116.6791 124.2211 117.3144 118.4365 124.338 117.3112 118.3253 113.7865 123.0521 123.0519 120.848 115.1689 123.982 120.7977 115.297 123.9042 119.1714 122.4114 118.4171 119.5074 119.9502 120.5419 119.6334 120.4183 119.9482 111.3491 110.498 111.2349 107.0372 109.6031 106.9364 124.4268 111.4085 124.1635 110.5711 108.2687 103.2907 111.6066 112.313 110.4163 109.378 111.0298 111.0498 108.1307 108.0508 109.1083 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 17 17 16 16 16 3 3 5 5 4 4 6 6 11 11 15 15 10 10 15 15 10 10 10 11 11 11 7 7 9 9 8 8 9 9 14 14 16 16 13 13 16 16 13 13 14 14 1 1 1 24 24 24 25 25 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 16 16 17 17 17 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 2 12 18 24 25 9 13 9 13 9 14 9 14 7 13 7 13 8 14 8 14 21 22 23 21 22 23 12 19 12 19 12 20 12 20 10 19 10 19 11 20 11 20 1 2 1 2 26 27 28 26 27 28 26 27 -1.2475 179.132 -86.2415 36.3114 153.4049 -149.0164 31.3583 32.8284 -146.797 147.6258 -32.7443 -34.132 145.498 -178.3506 1.2405 5.3519 -175.057 178.319 -1.2779 -5.3835 175.0196 150.3414 -90.8446 27.7704 -25.6159 93.1981 -148.1869 178.6711 -1.5735 -0.941 178.8144 -178.6 1.538 1.017 -178.845 0.5567 -179.1972 -179.4028 0.8433 -0.5936 179.2691 179.3676 -0.7698 -1.0963 179.282 178.9439 -0.6778 -175.0409 -55.7899 65.7946 64.3772 -176.3718 -54.7873 -60.2414 59.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:18,15,17,13,14,9,12,10,11,16,7,8,2,3,5,4,6,1/E:(4,5)(8,9)(11,12)(14,15,16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:28OO1O1O1O1O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s9;s8s9;;s10s12;s11s12;s9;s1s2s12;s1;s17;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269019 0.000000 4.606247 6.178754 0.000000 6.230185 4.956917 6.981626 0.000000 6.113905 7.144354 2.157994 6.351729 0.000000 7.042981 6.269627 6.455805 2.160025 5.293415 0.000000 4.921248 6.092375 1.219768 6.048463 1.217292 5.341638 0.000000 6.057239 5.162159 6.097389 1.218142 5.288978 1.216649 5.085065 0.000000 4.994306 5.140638 3.606712 3.566391 2.830813 2.890757 2.541649 2.547418 0.000000 4.093888 4.837583 2.300441 4.687966 2.327001 4.278671 1.480670 3.809346 1.421451 0.000000 4.766331 4.296795 4.715595 2.298228 4.238609 2.327827 3.802160 1.483818 1.417954 2.416244 0.000000 2.339343 2.414726 4.044596 4.071368 4.745881 4.709652 3.746830 3.745598 2.851685 2.427465 2.428460 0.000000 2.689174 3.649857 2.647034 4.894354 3.554057 5.018797 2.447987 4.277739 2.469193 1.405432 2.797132 1.397609 0.000000 3.633517 2.895129 4.896655 2.685567 5.019301 3.505240 4.274516 2.442097 2.465956 2.796262 1.404260 1.399670 2.420305 0.000000 6.427270 6.596483 4.177783 4.156591 2.595936 2.787814 2.962044 3.019647 1.474651 2.515410 2.539669 4.325973 3.814097 3.828793 0.000000 1.370509 1.208313 4.984573 4.974245 6.062083 5.966843 4.964642 4.918327 4.337676 3.802394 3.777192 1.486384 2.518460 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4.494571 1.109847 6.315851 8.285576 8.745908 4.940968 5.414325 1.763521 0.000000 6.780575 7.153144 4.080191 4.839463 2.305531 3.657898 2.902770 3.818029 2.152152 2.827438 3.296761 4.836300 4.160990 4.489274 1.108499 6.297929 8.243349 8.984259 4.915237 5.408103 1.778955 1.748266 0.000000 2.098101 2.537640 6.604340 7.274121 8.129484 8.520409 6.948646 7.412557 6.817258 6.069012 6.328531 4.019637 4.686666 5.017307 8.273078 2.620470 1.104622 2.192686 4.379858 4.986676 8.890404 8.784658 8.605826 0.000000 1.990370 3.741099 5.677601 8.144026 7.520990 9.021427 6.309702 8.025035 6.847795 5.789053 6.726481 4.311800 4.431068 5.601867 8.230024 3.240204 1.106149 2.201163 3.722962 5.903362 9.025755 8.588053 8.461292 1.823054 0.000000 3.399544 4.041303 7.440359 8.890306 9.172668 9.848587 7.970449 8.878994 8.143029 7.272707 7.761366 5.433961 5.900906 6.499070 9.575562 4.114829 2.167793 1.097634 5.396132 6.510460 10.254364 9.829223 10.050196 2.604047 2.563438 0.000000 2.648898 3.726347 6.006052 8.076277 7.700529 8.701116 6.527487 7.852043 6.851622 5.920075 6.644810 4.400245 4.637205 5.540743 8.221101 3.403907 2.173730 1.097995 4.107585 5.775396 8.954670 8.346107 8.736635 3.106761 2.574280 1.770897 0.000000 2.788455 2.649163 6.942876 7.331903 8.373951 8.317041 7.221249 7.359326 6.932548 6.287666 6.367999 4.228177 4.971376 5.079144 8.373988 2.933884 2.171259 1.100896 4.774361 4.973065 8.936530 8.658650 8.973410 2.509115 3.115747 1.769557 1.770320 0.000000 0.5311006 0.2847605 0.1903551 -18.78397 -14.24484 -14.24405 -10.05262 -9.99961 -9.99816 -9.99139 -9.97332 -9.96746 -9.96664 -9.96407 -9.91009 -9.90365 -1.19754 -1.19558 -1.05211 -1.02706 -1.02454 -0.97091 -0.86416 -0.79279 -0.78100 -0.72424 -0.71136 -0.66763 -0.65944 -0.62194 -0.58506 -0.55352 -0.52994 -0.52661 -0.52427 -0.50870 -0.50346 -0.49173 -0.48319 -0.47098 -0.45764 -0.45310 -0.44675 -0.42571 -0.41520 -0.40963 -0.39049 -0.38551 -0.37791 -0.36416 -0.36018 -0.35762 -0.33914 -0.31466 -0.29979 -0.29608 -0.29377 -0.28582 -0.28061 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82240 -18.81918 -18.81793 -18.81648 -18.81455 -18.78397 -14.24484 -14.24405 -10.05262 -9.99961 -9.99816 -9.99139 -9.97332 -9.96746 -9.96664 -9.96407 -9.91009 -9.90365 -1.19754 -1.19558 -1.05211 -1.02706 -1.02454 -0.97091 -0.86416 -0.79279 -0.78100 -0.72424 -0.71136 -0.66763 -0.65944 -0.62194 -0.58506 -0.55352 -0.52994 -0.52661 -0.52427 -0.50870 -0.50346 -0.49173 -0.48319 -0.47098 -0.45764 -0.45310 -0.44675 -0.42571 -0.41520 -0.40963 -0.39049 -0.38551 -0.37791 -0.36416 -0.36018 -0.35762 -0.33914 -0.31466 -0.29979 -0.29608 -0.29377 -0.28582 -0.28061 -0.27682 -0.27282 -0.26274 -0.25560 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 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53.1462 -123.5143 84.1209 -348.2243 -132.1924 -248.2274 -1207.2258 -792.2698 -395.5314 -139.1869 -35.7484 7.9822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:18,15,17,13,14,9,12,10,11,16,7,8,2,3,5,4,6,1/E:(4,5)(8,9)(11,12)(14,15,16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:28OO1O1O1O1O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s9;s8s9;;s10s12;s11s12;s9;s1s2s12;s1;s17;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338618 0.000000 4.819094 6.354444 0.000000 6.360524 4.988166 7.008228 0.000000 6.152642 7.166208 2.280070 6.512328 0.000000 7.123476 6.276879 6.521238 2.280876 5.317947 0.000000 5.000943 6.141727 1.290137 6.095347 1.289561 5.351014 0.000000 6.115464 5.141464 6.100710 1.289492 5.348132 1.289726 5.068701 0.000000 5.098442 5.186286 3.625741 3.619675 2.915397 2.918288 2.538048 2.537332 0.000000 4.170677 4.868418 2.377557 4.731747 2.391041 4.292888 1.490970 3.786756 1.427101 0.000000 4.820265 4.286528 4.735379 2.376894 4.292709 2.389716 3.787224 1.490869 1.427107 2.390840 0.000000 2.385052 2.434487 4.154778 4.161852 4.761512 4.756752 3.758916 3.760298 2.901021 2.434841 2.435570 0.000000 2.762312 3.703323 2.763399 4.972031 3.555512 5.054733 2.448042 4.281614 2.503453 1.408454 2.793464 1.410079 0.000000 3.684234 2.880475 4.968808 2.771725 5.055804 3.549796 4.279436 2.448714 2.501523 2.791234 1.407284 1.410288 2.432249 0.000000 6.575154 6.670188 4.191043 4.179511 2.814901 2.825174 3.019453 3.018311 1.513513 2.585228 2.585231 4.412411 3.894342 3.892638 0.000000 1.388195 1.254295 5.133126 5.070999 6.070341 6.017096 4.995162 4.942644 4.398215 3.827485 3.794802 1.497820 2.548702 2.498573 5.909302 0.000000 1.500577 2.788048 6.141605 7.496557 7.591870 8.449682 6.441285 7.399274 6.579036 5.669594 6.196235 3.779755 4.261187 4.951776 8.065434 2.459553 0.000000 2.491381 3.372299 6.905975 8.115337 8.116008 8.902307 7.097247 7.958888 7.229226 6.352484 6.816783 4.499802 4.993182 5.582186 8.711139 3.231397 1.530230 0.000000 2.425561 4.037921 2.445367 6.038216 3.804525 6.125608 2.619189 5.373753 3.479225 2.170818 3.885415 2.178597 1.092148 3.428290 4.754352 2.786829 3.828641 4.579213 0.000000 4.051813 2.564106 6.034878 2.469730 6.130084 3.806591 5.373338 2.629719 3.482767 3.885153 2.176292 2.173971 3.426051 1.093990 4.759741 2.694704 5.089921 5.653804 4.337850 0.000000 7.176405 6.974367 5.133561 3.674521 3.886957 2.355048 4.033604 2.657592 2.170853 3.443589 2.742030 4.902129 4.626941 4.120549 1.099907 6.363345 8.637117 9.338336 5.564009 4.810625 0.000000 7.077886 7.175347 4.644636 4.669561 2.819967 2.863543 3.381565 3.411882 2.163344 3.116258 3.132512 4.948615 4.414587 4.424832 1.104091 6.425868 8.557273 9.035238 5.233654 5.256922 1.772127 0.000000 6.860169 7.252626 3.700797 5.102709 2.366686 3.893376 2.674706 4.021069 2.169645 2.747655 3.435861 4.898852 4.124270 4.617778 1.100194 6.374774 8.357191 9.090784 4.808575 5.558850 1.797836 1.771204 0.000000 2.123319 2.462507 6.824709 7.299966 8.240678 8.530521 7.064335 7.393634 6.892245 6.144156 6.323797 4.021178 4.759673 4.993812 8.388677 2.577242 1.103782 2.191771 4.507136 4.927614 8.837359 8.952234 8.735683 0.000000 2.055234 3.770197 6.042753 8.271699 7.745293 9.163483 6.556529 8.122262 7.046761 5.992667 6.837193 4.411734 4.614582 5.685243 8.482189 3.273300 1.101148 2.198548 3.966564 5.941328 9.104293 9.015330 8.639860 1.810756 0.000000 3.443619 4.181992 7.864976 9.067043 9.170425 9.954153 8.135436 8.984294 8.314314 7.426051 7.873692 5.546301 6.052567 6.603941 9.800856 4.206370 2.164878 1.105616 5.587113 6.597357 10.414444 10.139006 10.165486 2.553710 2.535885 0.000000 2.725221 4.050343 6.482073 8.452975 7.649083 8.967415 6.707627 8.130488 7.133445 6.145058 6.907709 4.639909 4.858625 5.808769 8.558261 3.629659 2.184239 1.103396 4.314023 6.048395 9.289091 8.793958 8.881597 3.108796 2.552169 1.788609 0.000000 2.804854 2.916259 7.249211 7.556815 8.197472 8.379891 7.247513 7.459401 7.033736 6.340777 6.455321 4.320406 5.041747 5.188364 8.518386 3.061886 2.183982 1.102724 4.852245 5.109794 9.079831 8.786748 9.022779 2.517151 3.112813 1.787161 1.797246 0.000000 0.5131795 0.2743331 0.1861823 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= 193 193 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7174 LenP2D= 23608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.09D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -946.004947243568 -946.088522632167 -0.083575388599 -943.849195886793 2.239326745374 -946.200346118855 -2.351150232062 -946.023013407487 0.177332711369 -946.537320098951 -0.514306691465 -946.563639575320 -0.026319476368 -946.579438312537 -0.015798737218 -946.580738581995 -0.001300269458 -946.581429920049 -0.000691338054 -946.581519075183 -0.000089155134 -946.581528435768 -0.000009360585 -946.581490055401 0.000038380367 -946.581449402187 0.000040653214 -946.581493361269 -0.000043959082 -946.581495854685 -0.000002493416 -946.581496291418 -0.000000436733 -946.581496340336 -0.000000048918 -946.581496349857 -0.000000009521 -946.581496352365 -0.000000002508 -946.581496352816 -0.000000000451 -946.581496352904 -0.000000000088 -946.581496352879 0.000000000024 -946.581496353 23 9.439657558053e+02 -4.848794890422e+03 1.641927713604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31211594e+00 -3.48005889e-01 -1.97027406e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006440259 -0.015758633 -0.005768049 -0.018362206 0.064993291 0.019778623 -0.075622366 -0.056550302 -0.023012583 -0.027556940 0.092794361 -0.018855272 0.091235199 -0.033298447 -0.000619102 0.082007411 -0.024248864 0.049532304 -0.017064059 0.064464132 0.016178931 -0.044152867 -0.050578955 -0.022959464 0.001231262 -0.001018700 0.001713859 -0.011312252 0.020439678 0.003946013 -0.016593479 -0.010102060 -0.005262510 0.000617121 0.004353166 0.001601572 -0.005940625 -0.015962756 -0.005209960 0.000994295 0.014181499 0.004414547 0.039541199 -0.005378100 0.000904382 0.019138021 -0.048205504 -0.014928802 -0.002056060 -0.005360120 -0.010340720 -0.005492428 0.002848376 0.010890655 0.007304904 0.006349477 0.002655323 0.001819177 -0.006832133 -0.001588653 -0.008581844 -0.000889594 -0.001605864 -0.001721340 0.001986344 -0.002139285 -0.003553585 0.000208662 0.002257301 -0.002674406 -0.000374464 0.000360490 -0.006571309 0.004587542 0.001675710 -0.004838002 0.000022427 -0.002194446 0.001221409 -0.004904318 -0.000860308 0.000543514 0.002233995 -0.000564693 0.092794361 0.026752899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -946.618352351277 -946.618424811406 -0.000072460129 -946.618418206559 0.000006604847 -946.618425366690 -0.000007160132 -946.618436420333 -0.000011053643 -946.618435600468 0.000000819865 -946.618436607340 -0.000001006872 -946.618436538287 0.000000069052 -946.618436722374 -0.000000184086 -946.618436741733 -0.000000019360 -946.618436742261 -0.000000000528 -946.618436742303 -0.000000000043 -946.618436742388 -0.000000000085 -946.618436742400 -0.000000000012 -946.618436742 14 9.425508281836e+02 -4.800139311087e+03 1.618592162547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832413 -18.825947 -18.825117 -18.824922 -18.824286 -18.787333 -14.235683 -14.234789 -10.059770 -10.009819 -10.009639 -9.999432 -9.977384 -9.976725 -9.972166 -9.971686 -9.924119 -9.910601 -1.135256 -1.134493 -1.034180 -0.979694 -0.979041 -0.957632 -0.863884 -0.790797 -0.779749 -0.723316 -0.710404 -0.671014 -0.661847 -0.624745 -0.587559 -0.558957 -0.533216 -0.515942 -0.507040 -0.495241 -0.490426 -0.482350 -0.478552 -0.468708 -0.454774 -0.449586 -0.440868 -0.427742 -0.414994 -0.410632 -0.396330 -0.385242 -0.381539 -0.371112 -0.367224 -0.357558 -0.344792 -0.317363 -0.301728 -0.292725 -0.289486 -0.283703 -0.281539 -0.281393 -0.274120 -0.261200 -0.257029 -0.254908 -0.161105 -0.158527 -0.122315 -0.080883 -0.034373 0.013275 0.032870 0.054434 0.055583 0.072210 0.081168 0.088396 0.104669 0.117043 0.121430 0.127610 0.130277 0.136743 0.139528 0.148182 0.150139 0.159956 0.174283 0.179699 0.185287 0.188502 0.192418 0.200612 0.213144 0.223462 0.228663 0.234912 0.245111 0.254357 0.255508 0.266447 0.271735 0.275336 0.286932 0.292893 0.304458 0.309679 0.312687 0.319253 0.328568 0.332992 0.347491 0.351475 0.374859 0.380231 0.382940 0.394458 0.417977 0.431612 0.433965 0.466710 0.480764 0.483860 0.496724 0.505494 0.509660 0.524658 0.537374 0.541681 0.554453 0.570735 0.586012 0.596908 0.605576 0.621961 0.630966 0.656756 0.668234 0.690236 0.702945 0.716639 0.734936 0.737799 0.756919 0.785208 0.786691 0.805378 0.809533 0.839308 0.846928 0.851178 0.876163 0.882960 0.893352 0.907349 0.936731 0.967160 0.979639 0.984790 1.034317 1.061293 1.072210 1.075580 1.086899 1.089931 1.105092 1.114007 1.165967 1.182319 1.247954 1.263431 1.287737 1.307111 1.346483 1.394661 1.522645 1.542791 1.648694 1.688306 1.701246 1.731764 22.219697 22.462799 22.470049 22.535644 22.556996 22.594954 22.604254 22.649668 22.655343 22.739661 31.292883 31.326045 41.425421 41.428125 41.486553 41.512563 41.521240 41.530761 29.115667 29.116552 29.116558 29.116713 29.116696 29.116979 22.046926 22.046917 15.955814 15.953504 15.953570 15.955475 15.959619 15.952680 15.952449 15.952618 15.955107 15.956776 2.497825 2.498633 2.485475 2.821198 2.822108 2.808350 1.601302 1.904965 1.683805 1.553353 1.894232 1.922575 1.711887 1.632595 1.667059 2.295879 2.125042 1.640399 1.911832 1.763109 1.951157 1.703689 2.029742 1.942492 2.089219 2.076938 1.585482 1.740652 1.641538 1.166732 1.359612 1.276997 1.526637 1.283107 1.293999 1.329873 1.452705 1.756671 1.468698 2.471758 2.481470 1.868879 2.238038 2.101235 2.387016 2.496986 2.466166 2.505682 2.458382 2.591402 1.947303 1.940458 2.158009 2.840262 2.536460 2.031356 3.348503 1.492914 1.458972 1.156235 1.589424 1.816628 1.523570 1.917922 1.703914 1.939019 1.069871 1.548361 1.729111 1.604401 1.889842 1.405725 1.953072 2.706805 2.341086 2.249788 1.258746 1.815844 1.186018 1.529093 2.119464 1.795670 1.461490 1.586734 1.579322 1.445167 1.547083 1.842535 1.747942 1.884597 2.056253 1.893379 1.911651 1.886171 1.552880 2.394259 1.753626 2.491824 2.187518 2.296422 2.343525 1.827175 2.417545 2.125570 2.223624 1.802664 2.313596 2.274429 2.266041 2.199711 2.411256 2.347275 2.880544 3.186987 2.206536 2.358728 2.070151 2.401445 2.455448 2.624565 2.488021 2.566809 2.443242 2.378303 2.392189 2.255155 2.533019 2.633669 2.446388 2.423755 2.553221 2.497917 2.646699 2.666356 2.715958 2.439810 3.054804 2.692181 2.857077 2.909444 2.957616 2.798028 2.793101 2.578399 2.604076 2.796511 3.037545 2.986741 2.793298 2.734805 2.827760 3.025568 2.763104 2.911013 3.588085 2.905248 3.847327 3.111686 4.948006 4.926892 5.053122 5.289997 5.334723 5.360623 57.410664 57.411459 57.405673 57.410380 57.404188 57.381118 57.394477 57.399089 57.392511 57.385562 80.067437 80.067346 105.851961 105.851191 105.848486 105.840428 105.839211 105.839860 9.425508281836D+02 PT4498.300S Sun Dec 3 21:54:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.282263 -0.205058 -0.170857 -0.156952 -0.164125 -0.166836 0.035252 0.025339 0.279967 0.241678 0.232022 0.323368 -0.508622 -0.547581 -0.807995 0.189456 -0.253256 -0.685699 0.328636 0.313811 0.281471 0.262977 0.256562 0.232257 0.225204 0.230788 0.231842 0.258612 0.00000 -18.78733 -14.23568 -14.23479 -10.05977 -10.00982 -10.00964 -9.99943 -9.97738 -9.97673 -9.97217 -9.97169 -9.92412 -9.91060 -1.13526 -1.13449 -1.03418 -0.97969 -0.97904 -0.95763 -0.86388 -0.79080 -0.77975 -0.72332 -0.71040 -0.67101 -0.66185 -0.62474 -0.58756 -0.55896 -0.53322 -0.51594 -0.50704 -0.49524 -0.49043 -0.48235 -0.47855 -0.46871 -0.45477 -0.44959 -0.44087 -0.42774 -0.41499 -0.41063 -0.39633 -0.38524 -0.38154 -0.37111 -0.36722 -0.35756 -0.34479 -0.31736 -0.30173 -0.29272 -0.28949 -0.28370 -0.28154 -0.28139 -0.27412 -0.26120 -0.25703 -0.25491 -0.16111 -0.15853 -0.12232 -0.08088 -0.03437 0.01327 0.03287 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AuxInfo=1/0/N:18,15,17,13,14,9,12,10,11,16,7,8,2,3,5,4,6,1/E:(4,5)(8,9)(11,12)(14,15,16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:28OO1O1O1O1O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s9;s8s9;;s10s12;s11s12;s9;s1s2s12;s1;s17;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000223141 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.11679999999984 0 1 AuxInfo=1/0/N:18,15,17,13,14,9,12,10,11,16,7,8,2,3,5,4,6,1/E:(4,5)(8,9)(11,12)(14,15,16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:28OO1O1O1O1O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s9;s8s9;;s10s12;s11s12;s9;s1s2s12;s1;s17;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2552.inp" -scrdir="/scratch/" chk=000223141-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 000223141 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000048 0.054040 0.015007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.173987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.3778815896 200 472 200 66 66 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:18,15,17,13,14,9,12,10,11,16,7,8,2,3,5,4,6,1/E:(4,5)(8,9)(11,12)(14,15,16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:28OO1O1O1O1O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s9;s8s9;;s10s12;s11s12;s9;s1s2s12;s1;s17;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338618 0.000000 4.819093 6.354444 0.000000 6.360524 4.988167 7.008228 0.000000 6.152641 7.166208 2.280070 6.512327 0.000000 7.123476 6.276880 6.521238 2.280875 5.317948 0.000000 5.000943 6.141727 1.290137 6.095346 1.289561 5.351014 0.000000 6.115463 5.141464 6.100709 1.289492 5.348132 1.289726 5.068700 0.000000 5.098442 5.186287 3.625741 3.619675 2.915397 2.918288 2.538047 2.537332 0.000000 4.170677 4.868418 2.377557 4.731747 2.391041 4.292889 1.490970 3.786756 1.427102 0.000000 4.820264 4.286528 4.735379 2.376894 4.292708 2.389717 3.787224 1.490869 1.427107 2.390840 0.000000 2.385052 2.434487 4.154777 4.161852 4.761511 4.756752 3.758916 3.760297 2.901021 2.434841 2.435569 0.000000 2.762312 3.703324 2.763398 4.972031 3.555511 5.054733 2.448042 4.281614 2.503453 1.408454 2.793464 1.410079 0.000000 3.684234 2.880475 4.968808 2.771725 5.055804 3.549796 4.279436 2.448714 2.501523 2.791235 1.407284 1.410288 2.432250 0.000000 6.575154 6.670189 4.191043 4.179510 2.814901 2.825174 3.019453 3.018311 1.513513 2.585228 2.585231 4.412411 3.894343 3.892638 0.000000 1.388195 1.254295 5.133126 5.070999 6.070341 6.017096 4.995162 4.942644 4.398215 3.827486 3.794802 1.497821 2.548702 2.498573 5.909302 0.000000 1.500577 2.788048 6.141605 7.496558 7.591869 8.449682 6.441285 7.399274 6.579036 5.669595 6.196235 3.779755 4.261187 4.951777 8.065435 2.459553 0.000000 2.491382 3.372298 6.905975 8.115337 8.116008 8.902307 7.097247 7.958887 7.229226 6.352484 6.816782 4.499802 4.993182 5.582186 8.711139 3.231397 1.530230 0.000000 2.425561 4.037921 2.445366 6.038216 3.804525 6.125609 2.619190 5.373753 3.479225 2.170819 3.885416 2.178597 1.092148 3.428291 4.754353 2.786829 3.828641 4.579213 0.000000 4.051813 2.564106 6.034877 2.469731 6.130083 3.806591 5.373338 2.629719 3.482767 3.885153 2.176292 2.173970 3.426051 1.093989 4.759741 2.694704 5.089920 5.653804 4.337850 0.000000 7.176405 6.974368 5.133561 3.674521 3.886957 2.355048 4.033604 2.657592 2.170853 3.443589 2.742030 4.902130 4.626941 4.120550 1.099907 6.363346 8.637117 9.338337 5.564010 4.810625 0.000000 7.077885 7.175347 4.644636 4.669560 2.819967 2.863543 3.381565 3.411882 2.163345 3.116258 3.132513 4.948615 4.414587 4.424833 1.104091 6.425868 8.557273 9.035238 5.233655 5.256922 1.772127 0.000000 6.860169 7.252626 3.700797 5.102708 2.366686 3.893376 2.674706 4.021069 2.169645 2.747655 3.435861 4.898852 4.124270 4.617779 1.100194 6.374774 8.357191 9.090784 4.808575 5.558850 1.797836 1.771204 0.000000 2.123319 2.462506 6.824709 7.299966 8.240678 8.530521 7.064334 7.393633 6.892245 6.144156 6.323796 4.021178 4.759673 4.993812 8.388676 2.577242 1.103781 2.191770 4.507135 4.927613 8.837359 8.952234 8.735683 0.000000 2.055234 3.770197 6.042752 8.271699 7.745292 9.163483 6.556529 8.122262 7.046761 5.992667 6.837192 4.411735 4.614582 5.685243 8.482189 3.273300 1.101148 2.198548 3.966564 5.941328 9.104294 9.015330 8.639860 1.810756 0.000000 3.443620 4.181992 7.864976 9.067044 9.170425 9.954153 8.135436 8.984294 8.314315 7.426052 7.873692 5.546302 6.052568 6.603941 9.800857 4.206370 2.164879 1.105617 5.587113 6.597357 10.414445 10.139006 10.165486 2.553710 2.535886 0.000000 2.725222 4.050343 6.482073 8.452975 7.649083 8.967416 6.707628 8.130488 7.133445 6.145059 6.907710 4.639909 4.858626 5.808769 8.558262 3.629660 2.184240 1.103397 4.314023 6.048395 9.289092 8.793958 8.881597 3.108796 2.552169 1.788609 0.000000 2.804855 2.916260 7.249210 7.556815 8.197471 8.379891 7.247513 7.459400 7.033736 6.340777 6.455321 4.320406 5.041747 5.188364 8.518386 3.061886 2.183982 1.102723 4.852244 5.109794 9.079832 8.786748 9.022779 2.517150 3.112813 1.787161 1.797246 0.000000 C10H10N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:18,15,17,13,14,9,12,10,11,16,7,8,2,3,5,4,6,1/E:(4,5)(8,9)(11,12)(14,15,16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:28OO1O1O1O1O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s7s9;s8s9;;s10s12;s11s12;s9;s1s2s12;s1;s17;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5131795 0.2743331 0.1861823 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= 8256 NPrTT= 43186 LenC2= 7174 LenP2D= 23608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.09D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -945.993981708941 -946.068402914762 -0.074421205821 -940.386457256734 5.681945658028 -946.069633920273 -5.683176663538 -944.235607281124 1.834026639148 -946.522260368333 -2.286653087209 -945.589964373655 0.932295994678 -946.491421486111 -0.901457112455 -946.537119951250 -0.045698465139 -946.605593277782 -0.068473326532 -946.617512650402 -0.011919372620 -946.618263647775 -0.000750997373 -946.618478857905 -0.000215210130 -946.618503941466 -0.000025083561 -946.618444961213 0.000058980253 -946.618413198687 0.000031762525 -946.618446557021 -0.000033358334 -946.618448460785 -0.000001903763 -946.618449103727 -0.000000642943 -946.618449127345 -0.000000023617 -946.618449135356 -0.000000008011 -946.618449142771 -0.000000007415 -946.618449143164 -0.000000000393 -946.618449143226 -0.000000000062 -946.618449143247 -0.000000000021 -946.618449143 25 9.425507265311e+02 -4.800139054850e+03 1.618591997587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 5.27D+02 8.74D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 7.18D+02 6.40D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 1.23D+00 1.40D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 8.46D-04 3.36D-03. 69 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.80D-07 3.60D-05. 17 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 1.79D-11 4.20D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 3.38D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.500 0.502 173.838 -13.923 2.244 82.236 419.285 -13.411 394.789 -92.112 17.101 173.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1629.400S Sun Dec 3 22:01:05 2017 -18.83241 -18.82595 -18.82513 -18.82492 -18.82429 -18.78733 -14.23568 -14.23479 -10.05977 -10.00982 -10.00964 -9.99943 -9.97738 -9.97673 -9.97217 -9.97169 -9.92412 -9.91061 -1.13526 -1.13450 -1.03418 -0.97969 -0.97904 -0.95763 -0.86388 -0.79080 -0.77975 -0.72332 -0.71040 -0.67102 -0.66185 -0.62475 -0.58756 -0.55896 -0.53322 -0.51594 -0.50704 -0.49524 -0.49043 -0.48235 -0.47855 -0.46871 -0.45477 -0.44959 -0.44087 -0.42774 -0.41500 -0.41063 -0.39633 -0.38525 -0.38154 -0.37111 -0.36723 -0.35756 -0.34479 -0.31736 -0.30173 -0.29273 -0.28949 -0.28370 -0.28154 -0.28139 -0.27412 -0.26120 -0.25703 -0.25491 -0.16111 -0.15853 -0.12232 -0.08089 -0.03438 0.01327 0.03287 0.05443 0.05558 0.07221 0.08117 0.08840 0.10466 0.11704 0.12143 0.12759 0.13027 0.13674 0.13951 0.14818 0.15013 0.15995 0.17426 0.17969 0.18528 0.18850 0.19241 0.20060 0.21310 0.22346 0.22864 0.23490 0.24509 0.25436 0.25549 0.26644 0.27171 0.27535 0.28693 0.29289 0.30444 0.30968 0.31265 0.31923 0.32854 0.33296 0.34751 0.35146 0.37482 0.38024 0.38295 0.39446 0.41797 0.43161 0.43397 0.46672 0.48077 0.48389 0.49669 0.50545 0.50967 0.52465 0.53736 0.54169 0.55445 0.57074 0.58602 0.59691 0.60557 0.62197 0.63098 0.65674 0.66828 0.69024 0.70293 0.71665 0.73494 0.73778 0.75693 0.78522 0.78669 0.80538 0.80952 0.83930 0.84694 0.85118 0.87617 0.88295 0.89335 0.90734 0.93672 0.96715 0.97964 0.98477 1.03431 1.06129 1.07220 1.07558 1.08680 1.08993 1.10508 1.11400 1.16597 1.18225 1.24794 1.26342 1.28772 1.30712 1.34647 1.39467 1.52265 1.54280 1.64868 1.68831 1.70125 1.73175 22.21970 22.46280 22.47005 22.53564 22.55699 22.59495 22.60425 22.64966 22.65534 22.73966 31.29288 31.32604 41.42542 41.42812 41.48655 41.51256 41.52124 41.53076 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.284029 -0.236632 -0.181621 -0.177230 -0.177488 -0.177956 0.002185 0.002816 0.222310 0.300027 0.295482 0.295005 -0.485040 -0.512523 -0.741585 0.192817 -0.256646 -0.661301 0.322320 0.320829 0.240514 0.280014 0.239618 0.240136 0.231156 0.225924 0.230928 0.249969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O N N C C C C C C C C C C -0.284029 -0.236632 -0.181621 -0.177230 -0.177488 -0.177956 0.002185 0.002816 0.222310 0.300027 0.295482 0.295005 -0.162720 -0.191694 0.018561 0.192817 0.214646 0.045520 0.00000 1.48113065e+00 4.42368371e-01 -2.77226851e-02 2.09500334e+02 5.02313763e-01 1.73837721e+02 -1.39227262e+01 2.24431735e+00 8.22363353e+01 -0.0005 -0.0002 0.0008 1.4191 5.0476 8.6674 33.2968 46.0213 47.3985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2930 46.0186 47.3978 56.6978 77.1894 91.2797 99.2928 134.6695 161.2033 178.7458 179.5011 210.7090 251.7377 282.2140 303.7923 317.7593 318.8528 348.0290 373.4902 417.2533 447.9631 462.1513 492.8764 527.4450 620.2862 633.2052 664.9970 681.1733 723.1933 724.5330 737.4223 743.3438 753.1031 807.1503 819.6673 853.8706 907.1198 959.4015 970.8823 1008.1215 1026.6285 1034.7262 1086.8484 1095.5132 1107.1805 1158.3019 1199.1827 1204.7949 1217.8214 1218.6461 1259.8557 1279.5557 1355.8141 1357.9729 1371.0990 1374.5189 1394.4954 1401.5217 1409.4669 1451.2331 1457.7242 1465.3230 1473.8424 1477.5507 1484.0716 1563.1192 1615.8571 1627.9048 2996.2696 3015.7065 3035.9606 3091.9274 3098.4004 3099.9234 3124.9008 3130.9714 3177.3020 3195.7398 3.8373 4.5165 11.0107 8.9784 6.1412 5.9772 3.7559 5.3169 1.1996 8.1870 5.4493 1.4490 3.4266 3.5122 6.2724 4.9981 5.3532 8.7651 3.2685 3.7579 6.7778 4.5985 6.2191 5.0940 6.8450 5.2004 7.2787 11.1447 4.2926 4.5976 5.9540 7.9530 4.6001 2.1500 1.9385 7.2090 5.2467 1.5785 1.4233 2.7536 1.5062 1.5643 2.2992 2.2781 7.0726 1.7057 2.8644 3.8844 6.0237 2.2724 5.2695 1.1184 3.5408 1.3585 7.2409 8.0576 1.2287 1.1718 6.0916 1.1550 1.1225 1.0446 2.1479 1.4608 1.0637 7.4957 7.6857 10.0280 1.0362 1.0390 1.0596 1.0974 1.1031 1.0941 1.1070 1.1014 1.0927 1.0928 0.0025 0.0056 0.0146 0.0170 0.0216 0.0293 0.0218 0.0568 0.0184 0.1541 0.1034 0.0379 0.1279 0.1648 0.3411 0.2973 0.3207 0.6255 0.2686 0.3855 0.8014 0.5787 0.8901 0.8350 1.5517 1.2285 1.8965 3.0467 1.3228 1.4220 1.9076 2.5892 1.5372 0.8253 0.7673 3.0968 2.5437 0.8560 0.7904 1.6488 0.9353 0.9868 1.6002 1.6109 5.1082 1.3483 2.4269 3.3220 5.2636 1.9884 4.9279 1.0789 3.8349 1.4761 8.0201 8.9693 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