Gaussian 09 GINC-KIMIK2072 CBGUSER 000225475 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.0947999999999 0 1 AuxInfo=1/0/N:17,15,16,10,13,12,11,14,9,8,3,1,2,6,7,4,5/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,14.1,15.1,16.1,17.1/rA:23OOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s7;;s1s10;s8s11;s9;s2s12s13;s10s13;s3s10;s16;s15;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32566.inp" -scrdir="/scratch/" chk=000225475.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 000225475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 1 1 2 2 3 4 5 6 7 8 9 10 10 10 11 12 13 13 15 16 17 17 17 11 22 14 23 16 8 8 9 9 12 13 11 15 16 12 14 14 15 18 17 19 20 21 1.3187 1.0842 1.3174 1.0748 1.2128 1.2518 1.2046 1.209 1.2456 1.4417 1.4435 1.4238 1.3878 1.5019 1.4343 1.426 1.4269 1.4134 1.1095 1.4903 1.1016 1.1016 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 4 4 5 6 6 7 11 11 15 1 1 10 8 8 11 9 9 14 2 2 12 10 10 13 3 3 10 16 16 16 19 19 20 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 22 23 5 12 12 7 13 13 15 16 16 10 12 12 11 14 14 14 15 15 12 13 13 13 18 18 10 17 17 19 20 21 20 21 21 113.4597 113.1696 123.0138 116.2387 120.7474 123.5691 119.9693 116.4616 119.1944 124.0825 116.723 117.7902 121.4394 120.7704 121.0256 120.1362 118.8382 120.6585 119.6767 119.6648 116.8105 123.4133 119.7762 121.7559 119.3965 118.8476 118.8839 122.6226 118.4935 112.0987 112.1008 111.2089 106.1013 107.5147 107.5157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 4 4 5 5 6 6 7 7 15 15 16 16 11 11 16 16 11 11 15 15 1 1 10 10 8 8 11 11 9 9 15 15 9 9 14 14 3 3 3 10 10 10 1 1 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 11 11 14 14 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 10 12 12 13 11 14 11 14 14 15 14 15 1 12 1 12 13 18 13 18 3 17 3 17 8 14 8 14 2 13 2 13 2 12 2 12 10 18 10 18 19 20 21 19 20 21 -179.9988 0.0016 -179.9944 0.0055 -0.0054 179.9945 179.9934 -0.0067 179.9962 -0.0042 -0.0033 179.9963 179.9996 -0.0008 0.0037 -179.9967 -0.0013 179.997 179.9949 -0.0068 179.9843 -0.0163 -0.0117 179.9876 0.0025 -179.9974 -179.9972 0.003 -0.0031 179.997 179.9967 -0.0032 0.0009 -179.9992 -179.9987 0.0012 -179.9985 0.0032 0.0011 -179.9973 -120.3825 120.4122 0.0135 59.6182 -59.5871 -179.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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= 6555 NPrTT= 34828 LenC2= 5878 LenP2D= 20084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.55D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00532 0.00877 0.00999 0.01149 0.01321 0.01528 0.01574 0.01626 0.01755 0.01853 0.01946 0.02020 0.02081 0.02153 0.02665 0.05836 0.07348 0.07464 0.09012 0.10727 0.11376 0.15043 0.15881 0.16056 0.16219 0.19078 0.21324 0.21539 0.23528 0.24321 0.24999 0.25000 0.25014 0.25025 0.26040 0.26885 0.28659 0.30971 0.32470 0.32840 0.33424 0.33514 0.33522 0.33761 0.35873 0.36760 0.38703 0.39645 0.40423 0.42805 0.45599 0.46342 0.48428 0.52306 0.55403 0.66728 0.70840 0.83927 0.87353 0.98864 1.01231 1.07273 1.37184 RFO step: Lambda=-1.91934240D-06. 1 2 3 0.00139542 0.00000143 0.00000000 0.00000128 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.55690 2.00860 2.55118 1.98640 2.39096 2.53908 2.39955 2.41181 2.51935 2.75411 2.74914 2.71483 2.64878 2.87520 2.74878 2.71373 2.72540 2.65633 2.07139 2.86001 2.08730 2.08685 2.08002 1.85807 1.85634 2.09859 2.04656 2.13803 2.12379 2.10443 2.05497 2.06532 2.19058 2.02729 2.08158 2.10781 2.09380 2.07843 2.09288 2.11187 2.09309 2.06594 2.12416 2.12066 2.12493 2.03759 2.13363 2.05492 2.09463 2.05485 2.10946 2.11887 1.93860 1.94035 1.89474 1.84358 1.92293 1.92367 3.14156 0.00018 -3.14098 0.00082 0.00182 -3.14042 -3.13971 0.00124 3.14013 -0.00173 -0.00330 3.13803 -3.14087 0.00052 0.00200 -3.13980 -0.00083 3.14095 3.13960 -0.00180 -3.13351 0.00978 0.00934 -3.13056 -0.00016 -3.14110 -3.14154 0.00070 -0.00070 3.14070 3.14024 -0.00155 0.00080 -3.14060 -3.14053 0.00126 -3.14140 0.00000 -0.00008 3.14132 -2.11616 2.11949 0.00066 1.02369 -1.02386 3.14050 0.00021 -0.00008 -0.00013 -0.00039 -0.00018 -0.00018 0.00001 0.00000 -0.00033 -0.00015 -0.00004 -0.00012 0.00015 -0.00003 -0.00014 -0.00017 -0.00025 0.00008 -0.00003 -0.00001 -0.00004 -0.00003 -0.00008 0.00022 -0.00032 0.00023 -0.00013 -0.00010 -0.00001 -0.00006 0.00007 -0.00005 -0.00001 0.00006 -0.00013 0.00009 0.00004 0.00004 -0.00003 -0.00001 -0.00009 0.00013 -0.00004 0.00007 -0.00018 0.00011 -0.00006 -0.00001 0.00007 0.00008 -0.00019 0.00010 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00010 -0.00009 0.00004 0.00002 -0.00004 -0.00005 -0.00001 -0.00003 -0.00007 -0.00007 0.00010 0.00011 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00003 -0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00001 -0.00002 0.00067 -0.00135 -0.00013 -0.00064 -0.00002 -0.00101 0.00029 0.00027 -0.00082 -0.00059 -0.00052 -0.00028 0.00027 -0.00052 -0.00051 -0.00008 -0.00006 0.00020 -0.00009 0.00018 -0.00011 0.00005 -0.00021 0.00047 0.00009 0.00066 -0.00005 -0.00060 -0.00003 -0.00032 0.00034 -0.00018 0.00000 0.00017 -0.00084 0.00017 0.00067 0.00038 0.00028 -0.00066 0.00008 0.00020 -0.00028 -0.00023 -0.00036 0.00059 -0.00014 -0.00022 0.00037 0.00020 -0.00086 0.00066 0.00022 -0.00004 -0.00019 -0.00042 0.00034 0.00009 -0.00016 -0.00045 0.00007 -0.00007 -0.00024 -0.00021 -0.00046 -0.00042 -0.00058 -0.00052 0.00120 0.00126 -0.00017 0.00013 -0.00015 0.00014 0.00014 0.00040 0.00012 0.00039 -0.00334 -0.00380 -0.00333 -0.00379 -0.00009 -0.00013 -0.00039 -0.00043 0.00028 0.00041 0.00031 0.00044 0.00001 -0.00012 -0.00006 -0.00018 -0.00017 -0.00044 -0.00011 -0.00038 0.00044 0.00084 0.00088 0.00091 0.00132 0.00135 -0.00003 -0.00049 0.00032 -0.00099 -0.00014 -0.00023 -0.00009 -0.00008 -0.00029 0.00097 0.00082 -0.00011 0.00004 0.00041 -0.00013 -0.00027 -0.00039 -0.00016 0.00002 -0.00020 -0.00001 -0.00010 0.00003 0.00027 -0.00047 0.00019 -0.00006 -0.00013 0.00022 -0.00025 0.00003 -0.00003 0.00010 -0.00006 0.00006 0.00021 -0.00027 -0.00027 -0.00015 0.00043 -0.00006 -0.00013 0.00019 0.00011 0.00019 -0.00030 -0.00002 0.00010 -0.00009 0.00004 0.00018 -0.00022 -0.00013 -0.00020 0.00026 0.00024 -0.00013 -0.00005 -0.00124 -0.00088 0.00028 0.00005 -0.00029 -0.00071 -0.00099 -0.00141 0.00037 0.00029 0.00035 0.00027 0.00048 0.00013 0.00014 -0.00022 -0.00014 -0.00037 0.00018 -0.00006 0.00086 0.00300 0.00051 0.00266 -0.00081 -0.00038 -0.00045 -0.00002 0.00013 0.00035 -0.00030 -0.00008 0.00021 -0.00001 0.00029 0.00007 0.00012 0.00036 0.00004 0.00028 -0.00043 -0.00052 -0.00050 -0.00264 -0.00273 -0.00271 0.00064 -0.00185 0.00019 -0.00163 -0.00016 -0.00124 0.00021 0.00019 -0.00112 0.00038 0.00030 -0.00039 0.00031 -0.00011 -0.00065 -0.00034 -0.00045 0.00004 -0.00007 -0.00002 -0.00012 -0.00005 -0.00018 0.00074 -0.00038 0.00085 -0.00012 -0.00073 0.00019 -0.00056 0.00037 -0.00021 0.00010 0.00011 -0.00078 0.00038 0.00040 0.00011 0.00013 -0.00023 0.00002 0.00007 -0.00009 -0.00012 -0.00017 0.00029 -0.00016 -0.00012 0.00028 0.00023 -0.00067 0.00044 0.00009 -0.00024 0.00007 -0.00017 0.00021 0.00004 -0.00140 -0.00134 0.00035 -0.00002 -0.00053 -0.00092 -0.00144 -0.00183 -0.00020 -0.00022 0.00155 0.00153 0.00032 0.00026 -0.00002 -0.00008 0.00000 0.00003 0.00030 0.00033 -0.00249 -0.00080 -0.00282 -0.00113 -0.00090 -0.00051 -0.00084 -0.00045 0.00041 0.00076 0.00002 0.00036 0.00022 -0.00013 0.00024 -0.00011 -0.00005 -0.00008 -0.00007 -0.00010 0.00001 0.00032 0.00038 -0.00172 -0.00141 -0.00136 2.55753 2.00675 2.55136 1.98477 2.39080 2.53784 2.39976 2.41200 2.51823 2.75449 2.74945 2.71443 2.64909 2.87509 2.74814 2.71338 2.72495 2.65637 2.07132 2.85999 2.08719 2.08680 2.07983 1.85881 1.85597 2.09944 2.04644 2.13730 2.12398 2.10386 2.05534 2.06511 2.19068 2.02740 2.08079 2.10819 2.09420 2.07854 2.09301 2.11164 2.09312 2.06601 2.12406 2.12054 2.12476 2.03788 2.13347 2.05480 2.09491 2.05508 2.10879 2.11931 1.93869 1.94011 1.89481 1.84341 1.92314 1.92371 3.14017 -0.00116 -3.14063 0.00080 0.00128 -3.14134 -3.14115 -0.00059 3.13992 -0.00195 -0.00175 3.13956 -3.14055 0.00077 0.00198 -3.13988 -0.00084 3.14098 3.13990 -0.00147 -3.13599 0.00898 0.00652 -3.13169 -0.00106 3.14158 3.14081 0.00025 -0.00029 3.14145 3.14025 -0.00119 0.00101 -3.14073 -3.14029 0.00115 -3.14145 -0.00008 -0.00015 3.14122 -2.11614 2.11981 0.00104 1.02196 -1.02527 3.13915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000102 0.006235 0.001395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.075967e-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 1 1 2 2 3 4 5 6 7 8 9 10 10 10 11 12 13 13 15 16 17 17 17 11 22 14 23 16 8 8 9 9 12 13 11 15 16 12 14 14 15 18 17 19 20 21 1.3531 1.0629 1.35 1.0512 1.2652 1.3436 1.2698 1.2763 1.3332 1.4574 1.4548 1.4366 1.4017 1.5215 1.4546 1.436 1.4422 1.4057 1.0961 1.5135 1.1046 1.1043 1.1007 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 4 4 5 6 6 7 11 11 15 1 1 10 8 8 11 9 9 14 2 2 12 10 10 13 3 3 10 16 16 16 19 19 20 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 22 23 5 12 12 7 13 13 15 16 16 10 12 12 11 14 14 14 15 15 12 13 13 13 18 18 10 17 17 19 20 21 20 21 21 106.4594 106.3606 120.2405 117.2593 122.5002 121.6839 120.5747 117.7413 118.3343 125.5107 116.155 119.2656 120.7686 119.9658 119.0855 119.9132 121.0013 119.9255 118.3694 121.7052 121.5051 121.7496 116.7453 122.2482 117.7381 120.0137 117.7343 120.8633 121.4022 111.0736 111.1737 108.5605 105.6296 110.1759 110.218 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 22 22 23 23 4 4 5 5 6 6 7 7 15 15 16 16 11 11 16 16 11 11 15 15 1 1 10 10 8 8 11 11 9 9 15 15 9 9 14 14 3 3 3 10 10 1 1 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 11 11 14 14 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 10 12 12 13 11 14 11 14 14 15 14 15 1 12 1 12 13 18 13 18 3 17 3 17 8 14 8 14 2 13 2 13 2 12 2 12 10 18 10 18 19 20 21 19 20 179.9984 0.0103 -179.9648 0.0471 0.1041 -179.9328 -179.8922 0.071 179.9161 -0.0989 -0.1889 179.796 -179.9586 0.0296 0.1145 -179.8973 -0.0477 179.963 179.8861 -0.1032 -179.5366 0.5606 0.535 -179.3678 -0.0091 180.0282 180.0029 0.0401 -0.0401 179.9486 179.9224 -0.0889 0.0456 -179.9431 -179.9389 0.0725 -179.9892 -0.0001 -0.0045 179.9846 -121.2469 121.4376 0.0378 58.6529 -58.6626 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.0947999999999 AuxInfo=1/0/N:17,15,16,10,13,12,11,14,9,8,3,1,2,6,7,4,5/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,14.1,15.1,16.1,17.1/rA:23OOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s7;;s1s10;s8s11;s9;s2s12s13;s10s13;s3s10;s16;s15;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737754 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0.29514 -0.31216 -0.07420 -0.00229 -0.00302 -0.02986 0.01857 0.00166 0.00804 -0.04208 -0.02702 -0.01452 0.00687 0.00561 -0.03428 0.00662 -0.00684 -0.00081 0.00162 -0.00938 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13225 0.85944 0.94397 0.90057 1.14647 1.12638 1.19923 0.32142 0.30637 0.45326 1.13228 0.85939 0.95019 0.89340 1.01330 1.23201 1.21818 0.19404 0.38920 0.45958 1.13245 0.85921 0.97446 0.84411 1.34722 1.08049 0.97597 0.43566 0.20253 0.32760 1.13254 0.85905 0.96720 0.93090 0.99729 1.25479 1.11775 0.20724 0.40967 0.39828 1.13264 0.85882 0.99082 0.90716 1.03035 1.24931 1.06140 0.19805 0.33276 0.33246 1.13261 0.85889 0.98591 0.90697 1.36861 0.93775 1.04176 0.40936 0.17212 0.32275 1.13254 0.85904 0.96906 0.92778 1.03793 1.20175 1.12768 0.24830 0.35602 0.40273 1.15946 0.83055 0.89682 0.55960 0.96941 1.02166 1.00253 0.02412 0.19896 0.27887 1.15946 0.83054 0.89786 0.55544 1.00658 0.98837 0.99788 0.16325 0.07548 0.27304 1.17425 0.81385 0.74733 0.47588 0.92499 0.88665 0.83861 -0.06865 -0.30016 0.19234 1.17442 0.81372 0.77953 0.32735 0.84040 0.92908 0.77376 0.07686 0.09964 0.15198 1.17410 0.81402 0.74437 0.35119 0.92735 0.79749 0.92988 -0.12865 -0.00104 0.23229 1.17415 0.81398 0.74755 0.36244 0.84871 0.88468 0.91436 -0.10803 -0.18561 0.21708 1.17439 0.81383 0.78061 0.30424 0.85065 0.91205 0.79462 0.03761 0.14134 0.16478 1.17440 0.81387 0.75664 0.62460 0.91292 0.96789 0.72013 0.28102 0.17289 0.17132 1.17455 0.81381 0.79643 0.28373 0.93741 0.86113 0.70322 0.05117 0.08844 0.14147 1.17416 0.81420 0.72798 0.70965 0.88588 0.94382 0.92619 0.17037 0.19271 0.21454 0.49140 0.17769 0.50291 0.24450 0.50291 0.24453 0.50769 0.24192 0.40688 0.18393 0.41207 0.17224 -1.7390 -1.4232 0.6582 2.3416 -99.7363 -121.5753 -95.1863 3.9086 -0.4179 8.5957 5.7630 -16.0760 10.3130 3.9086 -0.4179 8.5957 -60.0071 -108.9678 20.7148 -12.1126 -61.2530 21.7093 -8.9182 -31.8257 12.8672 6.2149 -2565.5522 -2396.7058 -301.4912 -20.1804 160.0504 126.4533 411.4442 128.6905 296.9887 -910.2281 -485.0989 -416.8518 157.4257 42.3543 13.8753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.0947999999999 AuxInfo=1/0/N:17,15,16,10,13,12,11,14,9,8,3,1,2,6,7,4,5/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,14.1,15.1,16.1,17.1/rA:23OOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s7;;s1s10;s8s11;s9;s2s12s13;s10s13;s3s10;s16;s15;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871638 0.000000 4.236931 6.391864 0.000000 2.442593 4.210802 6.449475 0.000000 4.127003 2.594528 7.280868 2.266317 0.000000 6.353380 4.156508 4.721189 7.216260 6.488079 0.000000 6.406076 2.494899 6.257312 6.451245 5.084626 2.278950 0.000000 2.857403 2.870519 6.202036 1.343622 1.269790 6.141173 5.168383 0.000000 5.641297 2.880579 4.954478 6.167427 5.256739 1.276272 1.333181 5.011196 0.000000 2.407311 4.261777 2.389039 4.217529 4.892369 4.176843 4.843766 3.826147 3.764557 0.000000 1.353051 3.755785 3.729949 2.780976 3.686392 5.033025 5.075820 2.510171 4.288551 1.436624 0.000000 2.441367 2.431256 4.889955 2.392315 2.392716 4.824244 4.228683 1.457413 3.793141 2.503451 1.454592 0.000000 4.187575 2.439602 4.135910 4.842637 4.296857 2.373633 2.387333 3.796731 1.454785 2.458300 2.834574 2.450776 0.000000 3.749706 1.350024 5.081766 3.705085 2.861094 3.672686 2.795718 2.504732 2.507946 2.911837 2.515913 1.436042 1.442221 0.000000 3.669311 3.722071 2.731682 5.027874 5.096668 2.775319 3.656005 4.285666 2.456752 1.401673 2.437215 2.828546 1.405669 2.487324 0.000000 2.982409 5.778063 1.265243 5.257490 6.290993 5.022662 6.134072 5.139986 4.929331 1.521491 2.630229 3.940439 3.806778 4.429091 2.481885 0.000000 2.794339 6.769447 2.419921 5.236493 6.748286 6.518588 7.476630 5.500832 6.336448 2.646713 3.146938 4.599847 5.098655 5.437969 3.882610 1.513453 0.000000 4.546198 4.608635 2.320359 6.095665 6.174797 2.444574 3.990861 5.381760 2.665828 2.143920 3.423597 3.924679 2.172292 3.477079 1.096133 2.612636 4.124306 0.000000 2.534528 6.770646 3.155172 4.866178 6.506347 6.916884 7.687474 5.257183 6.623454 2.943534 3.117381 4.518283 5.324830 5.485794 4.237406 2.170886 1.104554 4.614737 0.000000 2.517422 6.775665 3.157106 4.854135 6.503487 6.928706 7.698505 5.251823 6.633864 2.945062 3.112318 4.516700 5.332423 5.489986 4.244772 2.171958 1.104314 4.624574 1.759774 0.000000 3.882076 7.763197 2.513233 6.320274 7.844979 7.073909 8.269611 6.600233 7.060506 3.541575 4.219491 5.665522 5.930555 6.418837 4.617670 2.136019 1.100697 4.630162 1.808377 1.808644 0.000000 1.062903 4.743469 5.273312 1.459664 3.452391 6.911372 6.621951 2.235941 6.046827 3.273819 1.943058 2.409389 4.609564 3.841645 4.379987 4.029028 3.817395 5.354046 3.453584 3.437833 4.887158 0.000000 5.668836 1.051158 6.548529 5.235231 3.625424 3.514325 1.533105 3.902198 2.277211 4.659625 4.445225 3.275601 2.414868 1.930534 3.816851 6.124372 7.274322 4.512808 7.354908 7.362696 8.200942 5.662740 0.000000 0.5051494 0.4597145 0.2410407 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= 175 175 176 176 176 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 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 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 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 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= 6555 NPrTT= 34828 LenC2= 5847 LenP2D= 19889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.71D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -942.671698223944 -941.970259396145 0.701438827799 -942.655747462399 -0.685488066254 -940.496604338100 2.159143124299 -943.131614136897 -2.635009798797 -943.005605359207 0.126008777690 -943.188842483635 -0.183237124428 -943.217486499961 -0.028644016326 -943.219499069244 -0.002012569284 -943.220131217491 -0.000632148247 -943.220166474847 -0.000035257355 -943.220172308373 -0.000005833526 -943.220175954755 -0.000003646383 -943.220176664178 -0.000000709422 -943.220141031113 0.000035633065 -943.220141228089 -0.000000196976 -943.220141060543 0.000000167545 -943.220141296133 -0.000000235590 -943.220141344999 -0.000000048866 -943.220141346801 -0.000000001802 -943.220141346932 -0.000000000131 -943.220141347003 -0.000000000070 -943.220141347004 -0.000000000001 -943.220141346997 0.000000000007 -943.220141347 24 9.407857853892e+02 -4.693814066932e+03 1.568588419025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.84194152e-01 -5.59925642e-01 2.58964044e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.035412393 -0.043736750 0.018068881 0.061392163 -0.004752522 -0.005950085 0.001750519 0.073538841 -0.023316798 -0.081170982 -0.043451298 0.023508773 0.083351089 -0.055569855 0.007340373 -0.007462910 0.095581103 -0.029161123 0.084427494 -0.043547242 0.003478807 -0.010731388 0.069364377 -0.020514477 -0.056346371 -0.043027596 0.020359027 0.001364072 0.000429231 -0.000326251 0.019740045 -0.002112582 -0.001769801 -0.002217368 0.026192699 -0.007978687 -0.026970283 -0.001589859 0.003786929 -0.007004473 0.004593464 -0.000592680 0.018383923 0.010489296 -0.005517780 -0.001828464 -0.059556380 0.018925325 -0.025238826 -0.000535920 0.003217403 -0.002037263 -0.008268385 0.002851637 0.001663220 -0.001598781 0.000312853 0.001669261 -0.001594345 0.000311089 0.002517441 0.004845158 -0.001828859 0.012918644 0.029378905 -0.010773963 -0.032757151 -0.005071560 0.005569407 0.095581103 0.032227493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.264318846037 -943.264357739502 -0.000038893464 -943.264344324921 0.000013414580 -943.264358427598 -0.000014102677 -943.264359037286 -0.000000609688 -943.264359143293 -0.000000106007 -943.264359172601 -0.000000029308 -943.264359176190 -0.000000003589 -943.264359176619 -0.000000000429 -943.264359176696 -0.000000000077 -943.264359176676 0.000000000020 -943.264359177 11 9.394299680536e+02 -4.643651125228e+03 1.544258749510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.848850 -18.846143 -18.845454 -18.844426 -18.843352 -18.841518 -18.781714 -14.258252 -14.255317 -10.068906 -10.061073 -10.029770 -10.024342 -10.021651 -9.984190 -9.977466 -9.913853 -1.153165 -1.151585 -1.048405 -1.042703 -0.992095 -0.987545 -0.979263 -0.866801 -0.817422 -0.780104 -0.711240 -0.698462 -0.679698 -0.633184 -0.611291 -0.579595 -0.548927 -0.529589 -0.524126 -0.516555 -0.513670 -0.508646 -0.494858 -0.479252 -0.474877 -0.441556 -0.436388 -0.421895 -0.417964 -0.398690 -0.390702 -0.384199 -0.373526 -0.354769 -0.351832 -0.327787 -0.309976 -0.309656 -0.305876 -0.294058 -0.290708 -0.289071 -0.275241 -0.265666 -0.233675 -0.179446 -0.176072 -0.127670 -0.081767 -0.046194 -0.013920 0.021121 0.035119 0.050378 0.052599 0.084795 0.102348 0.109595 0.117719 0.120516 0.142318 0.146016 0.149574 0.163128 0.169949 0.173343 0.187475 0.199349 0.201697 0.210750 0.218242 0.237434 0.245494 0.256607 0.265910 0.277193 0.278753 0.288698 0.293582 0.300190 0.316871 0.334125 0.335608 0.344855 0.352317 0.366849 0.377810 0.387798 0.401463 0.423936 0.441336 0.460956 0.472197 0.473548 0.481802 0.493060 0.501806 0.511160 0.517850 0.520369 0.541056 0.549933 0.581964 0.603275 0.620149 0.624777 0.635890 0.636883 0.683208 0.687716 0.689513 0.703092 0.708643 0.712394 0.716441 0.757110 0.765844 0.777739 0.812366 0.821193 0.857347 0.889982 0.924197 0.935250 0.965206 0.988006 0.993007 1.014034 1.031347 1.042764 1.049848 1.058012 1.060071 1.094853 1.101471 1.130489 1.158762 1.310679 1.334818 1.356636 1.397646 1.510251 1.535193 1.630925 1.662825 1.687477 1.774056 1.802027 22.182453 22.464713 22.516288 22.524098 22.604722 22.616802 22.619649 22.709773 31.286409 31.322535 41.404980 41.410208 41.472058 41.491634 41.507988 41.521113 41.530331 29.114722 29.115946 29.116330 29.116679 29.114776 29.116373 29.117004 22.047257 22.046942 15.955551 15.955462 15.953723 15.957000 15.952628 15.952407 15.952779 15.954213 2.471230 2.474764 2.539461 2.520606 2.822524 2.844883 2.615556 1.769479 2.007299 1.905954 2.030789 1.638148 1.985130 1.803121 2.178106 1.844506 2.159895 1.837332 2.040854 1.586698 2.242181 1.729506 1.921345 2.516903 2.488167 1.376692 1.619473 1.603502 1.452272 1.554045 2.037062 1.976531 2.234384 1.428050 1.743305 1.768617 2.451591 2.468371 2.438337 2.537645 1.861652 2.599820 2.750461 1.930865 2.368080 2.454782 2.701519 1.989327 2.085625 2.080970 3.076550 3.424530 2.822301 2.419952 2.181134 1.575233 2.647762 2.183290 2.307595 2.073877 2.273875 1.762550 2.046618 1.149561 2.458725 2.524775 1.564217 2.383500 1.223628 1.667329 2.511103 1.224611 1.931527 1.798261 1.383019 1.962193 1.458384 2.016072 1.784917 2.381203 2.452659 1.454949 2.983212 2.162334 1.566606 1.816319 2.390669 1.731104 2.511682 2.502786 2.462219 2.590042 2.499144 1.677632 2.304911 1.940175 2.649742 2.496102 2.177710 2.890405 2.241051 2.515966 2.331106 2.369503 2.623402 2.606403 2.508927 2.563626 2.414757 2.399507 2.392875 2.105671 2.577437 2.425495 2.471326 2.392162 2.571504 2.378955 2.447281 2.555378 2.938177 2.472176 2.643071 2.699076 2.777023 2.799229 2.993125 2.742054 2.932880 2.921007 2.824035 2.548881 2.915926 2.893705 2.968658 2.799591 3.019145 3.672426 3.131734 3.425971 3.813744 4.883853 4.948098 5.130287 5.205238 5.259882 5.257653 5.252073 57.416154 57.415150 57.412453 57.405676 57.397488 57.392699 57.383014 57.386325 80.066073 80.065730 105.851759 105.851228 105.845086 105.841191 105.845389 105.839753 105.839288 9.394299680536D+02 PT2680.500S Sat Dec 9 23:05:01 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 O O O O O O O N N C C C C C C C C H H H H H H -0.389361 -0.341563 -0.179695 -0.274719 -0.093783 -0.136726 -0.262829 0.058021 0.052101 0.314899 0.033258 0.158999 0.330703 0.025881 -0.595686 0.148650 -0.759481 0.330902 0.252591 0.252557 0.250397 0.409192 0.415693 0.00000 -18.84152 -18.78171 -14.25825 -14.25532 -10.06891 -10.06107 -10.02977 -10.02434 -10.02165 -9.98419 -9.97747 -9.91385 -1.15316 -1.15159 -1.04840 -1.04270 -0.99210 -0.98754 -0.97926 -0.86680 -0.81742 -0.78010 -0.71124 -0.69846 -0.67970 -0.63318 -0.61129 -0.57959 -0.54893 -0.52959 -0.52413 -0.51655 -0.51367 -0.50865 -0.49486 -0.47925 -0.47488 -0.44156 -0.43639 -0.42190 -0.41796 -0.39869 -0.39070 -0.38420 -0.37353 -0.35477 -0.35183 -0.32779 -0.30998 -0.30966 -0.30588 -0.29406 -0.29071 -0.28907 -0.27524 -0.26567 -0.23367 -0.17945 -0.17607 -0.12767 -0.08177 -0.04619 -0.01392 0.02112 0.03512 0.05038 0.05260 0.08479 0.10235 0.10960 0.11772 0.12052 0.14232 0.14602 0.14957 0.16313 0.16995 0.17334 0.18748 0.19935 0.20170 0.21075 0.21824 0.23743 0.24549 0.25661 0.26591 0.27719 0.27875 0.28870 0.29358 0.30019 0.31687 0.33412 0.33561 0.34486 0.35232 0.36685 0.37781 0.38780 0.40146 0.42394 0.44134 0.46096 0.47220 0.47355 0.48180 0.49306 0.50181 0.51116 0.51785 0.52037 0.54106 0.54993 0.58196 0.60328 0.62015 0.62478 0.63589 0.63688 0.68321 0.68772 0.68951 0.70309 0.70864 0.71239 0.71644 0.75711 0.76584 0.77774 0.81237 0.82119 0.85735 0.88998 0.92420 0.93525 0.96521 0.98801 0.99301 1.01403 1.03135 1.04276 1.04985 1.05801 1.06007 1.09485 1.10147 1.13049 1.15876 1.31068 1.33482 1.35664 1.39765 1.51025 1.53519 1.63092 1.66282 1.68748 1.77406 1.80203 22.18245 22.46471 22.51629 22.52410 22.60472 22.61680 22.61965 22.70977 31.28641 31.32253 41.40498 41.41021 41.47206 41.49163 41.50799 41.52111 41.53033 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13233 0.85934 0.95093 0.90932 1.12742 1.13251 1.18853 0.33239 0.27458 0.44919 1.13236 0.85929 0.95744 0.90028 1.00528 1.22646 1.20970 0.18858 0.37539 0.45305 1.13256 0.85913 0.97832 0.86860 1.34409 1.05020 0.96667 0.44892 0.22469 0.34022 1.13271 0.85892 0.97838 0.95285 0.95540 1.22675 1.12321 0.19886 0.42166 0.42324 1.13280 0.85872 1.00093 0.93138 1.00568 1.21567 1.05385 0.22308 0.34266 0.34553 1.13278 0.85877 0.99628 0.93238 1.36178 0.88966 1.03081 0.42484 0.18679 0.33734 1.13272 0.85890 0.98044 0.95180 0.97067 1.19402 1.13517 0.26069 0.35402 0.42327 1.15965 0.83049 0.88968 0.65884 0.94074 0.99045 0.97837 0.04053 0.18967 0.29552 1.15964 0.83049 0.89029 0.65221 0.97281 0.96307 0.97620 0.15892 0.08269 0.29002 1.17430 0.81388 0.74647 0.50103 0.91495 0.87964 0.82836 -0.07966 -0.29669 0.19116 1.17448 0.81374 0.77597 0.38907 0.83042 0.91696 0.76540 0.08385 0.11134 0.16115 1.17419 0.81405 0.74590 0.36912 0.92158 0.78037 0.91887 -0.16263 -0.03451 0.22623 1.17420 0.81400 0.75003 0.36402 0.84621 0.87775 0.90390 -0.13036 -0.18625 0.21206 1.17443 0.81387 0.77717 0.34343 0.84391 0.90083 0.78793 0.03171 0.15246 0.16818 1.17440 0.81386 0.75929 0.61925 0.90907 0.97556 0.71867 0.26198 0.17291 0.16792 1.17467 0.81383 0.79556 0.34430 0.92380 0.83801 0.68438 0.05244 0.07684 0.15158 1.17419 0.81425 0.72832 0.71315 0.86880 0.94742 0.92684 0.15691 0.19249 0.21038 0.49442 0.16323 0.50131 0.24614 0.50126 0.24500 0.50591 0.24160 0.43025 0.19689 0.43321 0.18778 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 O O O O O O O N N C C C C C C C C H H H H H H -0.356533 -0.307824 -0.213396 -0.271971 -0.110302 -0.151433 -0.261694 0.026042 0.023647 0.326553 -0.022374 0.246842 0.374436 0.006074 -0.572911 0.144590 -0.732734 0.342351 0.252550 0.253738 0.252486 0.372860 0.379004 0.00000 -8.64066579e-01 -3.16895865e-01 2.14238250e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1962 -0.8055 0.5445 2.4018 -102.4042 -123.2247 -96.2194 2.3207 0.1826 9.1725 4.8786 -15.9419 11.0633 2.3207 0.1826 9.1725 -77.6848 -100.3447 19.6913 -13.6225 -50.8668 20.4137 -9.5849 -29.6991 11.8708 4.9661 -2671.0958 -2502.5857 -312.8907 -35.0591 169.1104 123.1216 430.8270 131.5700 313.0250 -939.6800 -503.2279 -436.7384 164.8931 44.1381 14.4099 0 -943.2643592 7.904E-9 1.398E-4 3.6271083,-11.852427,8.2253187,1.7253574,0.1357722,6.8195205 C01 [X(C8H6N2O7)] -0.8640666 -0.3168959 0.2142383 @ -0.000040960 -0.000132028 0.000119586 0.000257287 0.000196470 -0.000105181 -0.000128458 -0.000156734 0.000075021 0.000096602 0.000213146 -0.000037363 0.000080746 0.000105920 -0.000062627 -0.000033308 -0.000016304 -0.000059155 -0.000284582 0.000155050 -0.000112000 -0.000132998 -0.000156686 0.000094378 0.000357291 -0.000237372 0.000261875 -0.000215098 -0.000113822 0.000122775 0.000367759 0.000151637 -0.000099495 0.000004439 -0.000005442 -0.000002977 0.000139921 -0.000137568 -0.000019522 -0.000134531 0.000115972 -0.000038270 0.000092718 0.000097804 -0.000072726 0.000169905 -0.000020289 -0.000117021 -0.000118486 0.000177034 0.000027903 -0.000037195 -0.000029948 0.000015222 0.000004402 -0.000038091 -0.000051312 0.000020608 0.000018196 0.000016080 0.000049430 -0.000059954 0.000016994 -0.000135792 0.000018637 -0.000095616 -0.000379700 -0.000145628 0.000123429 236.0947999999999 AuxInfo=1/0/N:17,15,16,10,13,12,11,14,9,8,3,1,2,6,7,4,5/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,14.1,15.1,16.1,17.1/rA:23OOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s7;;s1s10;s8s11;s9;s2s12s13;s10s13;s3s10;s16;s15;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000225475 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H6N2O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.0947999999999 0 1 AuxInfo=1/0/N:17,15,16,10,13,12,11,14,9,8,3,1,2,6,7,4,5/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,14.1,15.1,16.1,17.1/rA:23OOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s7;;s1s10;s8s11;s9;s2s12s13;s10s13;s3s10;s16;s15;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15366.inp" -scrdir="/scratch/" chk=000225475-Freq.chk nprocshared=4 mem=3GB #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 000225475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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| 0.000361 0.000149 0.026823 0.007309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.280204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.6980635904 182 432 182 62 62 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 0 236.0947999999999 AuxInfo=1/0/N:17,15,16,10,13,12,11,14,9,8,3,1,2,6,7,4,5/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,14.1,15.1,16.1,17.1/rA:23OOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s7;;s1s10;s8s11;s9;s2s12s13;s10s13;s3s10;s16;s15;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871638 0.000000 4.236931 6.391864 0.000000 2.442593 4.210803 6.449475 0.000000 4.127004 2.594529 7.280868 2.266317 0.000000 6.353380 4.156508 4.721189 7.216260 6.488079 0.000000 6.406076 2.494899 6.257312 6.451245 5.084626 2.278950 0.000000 2.857403 2.870519 6.202036 1.343622 1.269790 6.141172 5.168383 0.000000 5.641297 2.880578 4.954478 6.167427 5.256739 1.276272 1.333181 5.011196 0.000000 2.407311 4.261777 2.389040 4.217528 4.892369 4.176842 4.843765 3.826147 3.764557 0.000000 1.353051 3.755785 3.729948 2.780976 3.686393 5.033024 5.075820 2.510171 4.288551 1.436623 0.000000 2.441367 2.431257 4.889955 2.392315 2.392717 4.824243 4.228683 1.457413 3.793141 2.503450 1.454592 0.000000 4.187575 2.439602 4.135910 4.842636 4.296857 2.373633 2.387333 3.796730 1.454785 2.458299 2.834574 2.450775 0.000000 3.749707 1.350024 5.081766 3.705085 2.861095 3.672686 2.795717 2.504732 2.507946 2.911837 2.515913 1.436043 1.442220 0.000000 3.669312 3.722070 2.731683 5.027874 5.096668 2.775319 3.656004 4.285665 2.456752 1.401674 2.437216 2.828546 1.405669 2.487324 0.000000 2.982408 5.778063 1.265243 5.257489 6.290993 5.022662 6.134072 5.139986 4.929331 1.521491 2.630228 3.940439 3.806777 4.429091 2.481885 0.000000 2.794338 6.769447 2.419921 5.236492 6.748286 6.518587 7.476630 5.500831 6.336448 2.646713 3.146938 4.599847 5.098654 5.437969 3.882611 1.513453 0.000000 4.546198 4.608635 2.320359 6.095666 6.174798 2.444574 3.990860 5.381760 2.665828 2.143920 3.423597 3.924679 2.172293 3.477080 1.096134 2.612635 4.124306 0.000000 2.534527 6.770646 3.155173 4.866177 6.506347 6.916884 7.687474 5.257182 6.623455 2.943535 3.117380 4.518283 5.324830 5.485795 4.237407 2.170887 1.104554 4.614737 0.000000 2.517421 6.775665 3.157105 4.854134 6.503487 6.928705 7.698504 5.251822 6.633863 2.945062 3.112317 4.516699 5.332422 5.489986 4.244772 2.171958 1.104313 4.624573 1.759774 0.000000 3.882076 7.763198 2.513233 6.320273 7.844979 7.073909 8.269611 6.600233 7.060506 3.541575 4.219491 5.665522 5.930555 6.418837 4.617671 2.136020 1.100698 4.630163 1.808377 1.808644 0.000000 1.062903 4.743469 5.273311 1.459664 3.452391 6.911371 6.621951 2.235940 6.046827 3.273819 1.943058 2.409388 4.609564 3.841645 4.379987 4.029027 3.817395 5.354046 3.453583 3.437833 4.887158 0.000000 5.668837 1.051157 6.548529 5.235231 3.625424 3.514325 1.533105 3.902198 2.277211 4.659625 4.445226 3.275602 2.414868 1.930533 3.816851 6.124372 7.274322 4.512808 7.354909 7.362696 8.200942 5.662739 0.000000 C8H6N2O7 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 0 236.0947999999999 AuxInfo=1/0/N:17,15,16,10,13,12,11,14,9,8,3,1,2,6,7,4,5/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,14.1,15.1,16.1,17.1/rA:23OOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s7;;s1s10;s8s11;s9;s2s12s13;s10s13;s3s10;s16;s15;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5051495 0.4597145 0.2410407 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= 6555 NPrTT= 34828 LenC2= 5847 LenP2D= 19889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.71D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -942.647745113880 -942.701983963729 -0.054238849850 -939.778134032072 2.923849931657 -942.638573053491 -2.860439021419 -940.575856536658 2.062716516833 -942.913776790208 -2.337920253549 -941.318715798003 1.595060992205 -943.064743234138 -1.746027436135 -943.140547336670 -0.075804102532 -943.208142093172 -0.067594756501 -943.258469572220 -0.050327479049 -943.263151294536 -0.004681722316 -943.264250852019 -0.001099557483 -943.264324656083 -0.000073804064 -943.264335746610 -0.000011090527 -943.264377863420 -0.000042116811 -943.264364853805 0.000013009615 -943.264378045047 -0.000013191242 -943.264378887686 -0.000000842638 -943.264378911520 -0.000000023835 -943.264378934271 -0.000000022751 -943.264378936525 -0.000000002255 -943.264378936945 -0.000000000420 -943.264378937018 -0.000000000073 -943.264378937083 -0.000000000065 -943.264378937096 -0.000000000013 -943.264378937 26 9.394298128595e+02 -4.643650850701e+03 1.544258595314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 402653184 MDV= 263863206 LenX= 263863206 LenY= 263829641 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= 16653 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= 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740777. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 9.21D+02 1.98D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 9.24D+02 6.94D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 2.83D+00 1.67D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 3.79D-03 6.41D-03. 64 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.27D-06 1.29D-04. 23 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 1.23D-10 1.15D-06. 2 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 2.43D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 365 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.107 7.116 188.005 -0.065 0.089 52.772 533.379 21.460 491.934 -0.666 0.521 79.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1186.300S Sat Dec 9 23:11:01 2017 -18.84885 -18.84615 -18.84545 -18.84443 -18.84336 -18.84153 -18.78171 -14.25826 -14.25532 -10.06890 -10.06107 -10.02977 -10.02434 -10.02165 -9.98419 -9.97747 -9.91385 -1.15317 -1.15158 -1.04840 -1.04271 -0.99209 -0.98755 -0.97926 -0.86680 -0.81742 -0.78010 -0.71124 -0.69846 -0.67970 -0.63318 -0.61130 -0.57960 -0.54893 -0.52959 -0.52413 -0.51656 -0.51367 -0.50865 -0.49486 -0.47926 -0.47488 -0.44155 -0.43639 -0.42190 -0.41796 -0.39869 -0.39070 -0.38420 -0.37352 -0.35477 -0.35183 -0.32778 -0.30998 -0.30966 -0.30588 -0.29406 -0.29071 -0.28907 -0.27524 -0.26567 -0.23367 -0.17945 -0.17607 -0.12767 -0.08177 -0.04619 -0.01391 0.02112 0.03511 0.05037 0.05260 0.08479 0.10235 0.10958 0.11772 0.12051 0.14232 0.14601 0.14957 0.16313 0.16995 0.17334 0.18747 0.19933 0.20174 0.21071 0.21820 0.23743 0.24548 0.25661 0.26588 0.27720 0.27872 0.28869 0.29358 0.30019 0.31690 0.33412 0.33560 0.34486 0.35232 0.36690 0.37782 0.38778 0.40145 0.42394 0.44133 0.46093 0.47218 0.47357 0.48181 0.49302 0.50180 0.51113 0.51784 0.52037 0.54106 0.54992 0.58194 0.60328 0.62014 0.62475 0.63590 0.63689 0.68321 0.68771 0.68952 0.70307 0.70864 0.71238 0.71643 0.75711 0.76585 0.77775 0.81235 0.82120 0.85732 0.88999 0.92418 0.93525 0.96521 0.98800 0.99301 1.01403 1.03134 1.04273 1.04982 1.05801 1.06004 1.09485 1.10145 1.13047 1.15877 1.31067 1.33482 1.35665 1.39765 1.51025 1.53519 1.63093 1.66282 1.68746 1.77405 1.80200 22.18245 22.46472 22.51629 22.52410 22.60473 22.61681 22.61965 22.70977 31.28640 31.32253 41.40498 41.41020 41.47206 41.49163 41.50799 41.52111 41.53032 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 O O O O O O O N N C C C C C C C C H H H H H H -0.356529 -0.307887 -0.213371 -0.271956 -0.110300 -0.151436 -0.261678 0.026006 0.023655 0.326704 -0.022515 0.246809 0.374473 0.006406 -0.573192 0.144524 -0.732735 0.342342 0.252560 0.253756 0.252481 0.372866 0.379015 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 O O O O O O O N N C C C C C C C C 0.016337 0.071128 -0.213371 -0.271956 -0.110300 -0.151436 -0.261678 0.026006 0.023655 0.326704 -0.022515 0.246809 0.374473 0.006406 -0.230849 0.144524 0.026062 0.00000 8.60754723e-01 3.89975886e-01 1.04978786e-02 1.99106688e+02 7.11565398e+00 1.88004551e+02 -6.46017914e-02 8.91089597e-02 5.27722040e+01 -0.0012 -0.0010 -0.0009 1.7598 5.3358 9.0575 29.8163 36.2963 58.7081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7964 36.2821 58.7058 98.7608 116.1534 146.2319 162.8207 204.8420 212.7544 282.3883 310.1343 319.6183 323.2072 351.2229 372.4400 385.8442 411.8657 451.7822 466.2265 480.9160 567.2435 575.1450 631.7685 660.3170 686.4021 700.6257 704.0917 706.6040 738.8026 741.1905 815.3125 862.1786 964.8856 975.7869 993.1978 999.6842 1035.4233 1045.8678 1057.0577 1096.8676 1143.2663 1208.8382 1221.7573 1278.8895 1319.0733 1337.0534 1366.8138 1381.3108 1386.7767 1423.2162 1437.2573 1445.9744 1484.9912 1502.3596 1576.4945 1589.8475 1623.5085 2437.7030 2588.9228 2998.9187 3083.2166 3129.5878 3151.2659 4.5450 10.6307 10.8214 10.5947 14.3414 8.3920 7.6241 1.0438 9.9788 7.9978 5.7835 8.0471 8.7553 6.7689 11.4479 6.6370 6.4070 11.2480 4.2027 8.4459 4.4685 3.4727 12.2425 11.9801 8.9275 4.8127 10.8120 9.2970 7.4000 9.7351 8.3008 9.6477 1.0669 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