Gaussian 09 GINC-KIMIK2125 CBGUSER 000030220 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:8,9,6,5,7,4,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s3;s2;s5;s7;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3510.inp" -scrdir="/scratch/" chk=000030220.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030220 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 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 3 7 6 10 5 11 12 8 13 14 15 16 17 9 18 19 20 21 22 23 24 25 1.4336 1.4216 1.4296 1.4211 1.5234 1.097 1.521 1.0962 1.0959 1.5181 1.0967 1.0966 1.0958 1.0938 1.0957 1.5138 1.0932 1.0954 1.0946 1.0944 1.0947 1.0938 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 6 1 1 1 5 5 11 4 4 4 8 8 13 3 3 3 15 15 16 2 2 2 9 9 18 5 5 5 20 20 21 7 7 7 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 7 2 6 10 6 10 10 5 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 112.2692 112.9876 111.1978 106.7492 108.881 109.2855 110.2624 110.4086 108.8572 109.4234 110.1083 110.1483 109.4904 108.8048 111.8414 109.6009 109.604 109.8145 109.868 105.9399 111.029 112.3407 110.5459 108.1037 107.304 107.306 109.0129 111.5014 109.8091 107.1181 110.0277 109.3311 111.0101 110.2724 111.0057 108.0698 108.3075 108.0681 110.9949 110.581 110.6566 108.7822 108.8309 106.8783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 10 10 10 1 1 1 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 3 3 3 7 7 7 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 6 10 5 11 12 1 6 10 9 18 19 15 16 17 15 16 17 15 16 17 8 13 14 8 13 14 8 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 60.8802 -179.9986 -60.8026 -179.9903 59.5862 -59.9571 177.5903 59.9978 -61.5352 -179.9928 -61.9355 59.4008 -73.6387 165.1686 45.3346 46.7169 -74.4758 165.6901 168.1614 46.9687 -72.8653 -179.3809 -57.3496 58.5177 -59.4055 62.6258 178.4931 60.204 -177.7647 -61.8973 60.2459 179.9859 -60.279 -61.6628 58.0772 177.8123 -177.8042 -58.0642 61.6709 -179.861 -59.0318 59.1976 59.3573 -179.8135 -61.5841 -59.3889 61.4402 179.6697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3553 LenP2D= 12146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.27D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00267 0.00487 0.00524 0.00588 0.01052 0.01132 0.01389 0.03723 0.04926 0.05243 0.05453 0.05557 0.05577 0.05625 0.05662 0.05696 0.05751 0.05776 0.05816 0.05869 0.06772 0.08254 0.09850 0.10754 0.11174 0.12152 0.13598 0.13713 0.15553 0.15913 0.15960 0.16001 0.16002 0.16008 0.16012 0.16126 0.16515 0.19473 0.20307 0.20911 0.22135 0.22329 0.23254 0.25613 0.29628 0.30477 0.30626 0.31070 0.33616 0.33968 0.34065 0.34087 0.34129 0.34142 0.34175 0.34223 0.34249 0.34259 0.34281 0.34304 0.34370 0.34402 0.34456 0.35210 0.38137 0.40782 0.41486 0.43004 RFO step: Lambda=-2.43428609D-08. 1 2 3 0.00161101 0.00000186 0.00000000 0.00000145 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.71863 2.79183 2.79684 2.78062 2.88472 2.11728 2.89367 2.10630 2.09263 2.91872 2.09069 2.09017 2.08339 2.08667 2.08571 2.88896 2.10195 2.10455 2.09120 2.08750 2.09076 2.08901 2.08589 2.08525 1.98647 1.98812 1.89051 1.87316 1.92287 1.94027 1.87942 1.95693 1.87622 1.90838 1.90730 1.93459 1.94296 1.89408 1.95221 1.90190 1.89328 1.92562 1.92416 1.86422 1.90364 1.92808 1.92974 1.89996 1.90089 1.90108 1.87389 1.92551 1.91747 1.92876 1.93641 1.88224 1.94360 1.93543 1.94175 1.87958 1.88078 1.87993 1.92875 1.92801 1.92677 1.89636 1.89558 1.88739 1.11773 -3.06904 -0.93388 3.09909 0.99766 -1.07320 -2.57735 1.65187 -0.49812 3.06750 -1.11283 0.96004 -1.01578 -3.10341 1.07402 1.04868 -1.03896 3.13847 -3.12962 1.06593 -1.03983 3.14060 -1.00883 1.01460 -1.05782 1.07594 3.09937 1.05228 -3.09715 -1.07373 1.05371 -3.13675 -1.04480 -1.06642 1.02631 3.11825 -3.12132 -1.02859 1.06335 3.14128 -1.04276 1.04392 1.04049 3.13964 -1.05687 -1.04645 1.05269 3.13937 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00015 0.00017 0.00020 0.00000 -0.00008 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00008 -0.00005 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00009 0.00003 0.00004 0.00003 -0.00006 -0.00014 0.00004 0.00010 0.00002 -0.00003 -0.00008 0.00001 -0.00001 0.00009 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00011 -0.00006 -0.00006 -0.00003 -0.00006 -0.00006 -0.00002 -0.00002 0.00007 0.00009 0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00006 0.00004 0.00001 -0.00002 -0.00010 -0.00026 -0.00039 -0.00029 -0.00014 -0.00015 -0.00019 0.00144 0.00147 0.00141 0.00112 0.00103 0.00109 0.00018 0.00023 0.00020 0.00017 0.00022 0.00019 0.00018 0.00023 0.00021 0.00014 0.00013 0.00010 0.00012 0.00012 0.00009 0.00024 0.00023 0.00020 0.00009 0.00007 0.00006 0.00010 0.00008 0.00007 0.00015 0.00014 0.00012 0.00002 0.00009 0.00002 0.00015 0.00021 0.00014 0.00001 0.00007 0.00000 -0.00002 -0.00002 0.00001 -0.00007 0.00001 0.00004 0.00000 0.00002 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00009 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00004 0.00002 0.00004 -0.00001 -0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00008 -0.00006 0.00006 -0.00007 0.00000 0.00008 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 -0.00001 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00011 0.00002 -0.00004 0.00007 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00003 0.00003 0.00015 0.00015 0.00020 -0.00110 -0.00103 -0.00098 -0.00028 -0.00033 -0.00031 0.00052 0.00058 0.00063 -0.00107 -0.00107 -0.00106 -0.00103 -0.00103 -0.00102 -0.00109 -0.00109 -0.00108 -0.00013 -0.00010 -0.00011 -0.00017 -0.00014 -0.00015 -0.00026 -0.00023 -0.00024 0.00016 0.00017 0.00016 0.00007 0.00008 0.00007 0.00013 0.00014 0.00013 0.00034 0.00028 0.00032 0.00025 0.00019 0.00023 0.00018 0.00013 0.00016 -0.00006 0.00013 0.00018 0.00013 0.00000 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00004 0.00001 -0.00002 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00007 0.00007 -0.00008 -0.00017 -0.00001 0.00012 0.00002 -0.00004 0.00000 -0.00005 0.00005 0.00002 0.00001 0.00007 0.00002 -0.00003 0.00000 -0.00008 0.00000 -0.00002 0.00014 -0.00003 -0.00004 -0.00005 -0.00005 0.00000 -0.00013 -0.00001 0.00003 0.00016 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00007 0.00001 -0.00005 0.00000 -0.00007 -0.00011 -0.00024 -0.00010 -0.00124 -0.00118 -0.00117 0.00116 0.00114 0.00110 0.00165 0.00161 0.00172 -0.00089 -0.00084 -0.00086 -0.00086 -0.00081 -0.00083 -0.00091 -0.00086 -0.00088 0.00002 0.00003 -0.00001 -0.00004 -0.00003 -0.00006 -0.00002 0.00000 -0.00004 0.00025 0.00024 0.00022 0.00017 0.00017 0.00014 0.00028 0.00028 0.00026 0.00036 0.00037 0.00033 0.00040 0.00041 0.00037 0.00019 0.00020 0.00016 2.71857 2.79196 2.79702 2.78075 2.88472 2.11724 2.89362 2.10629 2.09261 2.91873 2.09070 2.09018 2.08337 2.08668 2.08576 2.88897 2.10193 2.10448 2.09120 2.08749 2.09076 2.08900 2.08591 2.08526 1.98645 1.98811 1.89058 1.87322 1.92279 1.94011 1.87941 1.95704 1.87624 1.90834 1.90730 1.93454 1.94301 1.89409 1.95222 1.90197 1.89330 1.92559 1.92415 1.86414 1.90364 1.92806 1.92989 1.89993 1.90085 1.90103 1.87385 1.92550 1.91735 1.92876 1.93644 1.88239 1.94364 1.93541 1.94176 1.87957 1.88077 1.87992 1.92878 1.92808 1.92678 1.89631 1.89558 1.88732 1.11761 -3.06928 -0.93398 3.09785 0.99648 -1.07437 -2.57619 1.65301 -0.49702 3.06915 -1.11123 0.96176 -1.01667 -3.10425 1.07316 1.04781 -1.03977 3.13764 -3.13054 1.06507 -1.04070 3.14061 -1.00880 1.01459 -1.05786 1.07591 3.09930 1.05225 -3.09716 -1.07377 1.05396 -3.13650 -1.04458 -1.06625 1.02647 3.11839 -3.12104 -1.02831 1.06361 -3.14154 -1.04239 1.04425 1.04090 3.14005 -1.05650 -1.04626 1.05289 3.13954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.006464 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058188e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 3 7 6 10 5 11 12 8 13 14 15 16 17 9 18 19 20 21 22 23 24 25 1.4386 1.4774 1.48 1.4714 1.5265 1.1204 1.5313 1.1146 1.1074 1.5445 1.1063 1.1061 1.1025 1.1042 1.1037 1.5288 1.1123 1.1137 1.1066 1.1047 1.1064 1.1055 1.1038 1.1035 -DE/DX = 0.0|-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 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 3 3 1 1 1 2 2 6 1 1 1 5 5 11 4 4 4 8 8 13 3 3 3 15 15 16 2 2 2 9 9 18 5 5 5 20 20 21 7 7 7 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 7 2 6 10 6 10 10 5 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 113.8166 113.9109 108.3182 107.324 110.1722 111.1695 107.6829 112.1236 107.4995 109.342 109.2802 110.8438 111.3236 108.5227 111.8533 108.971 108.4767 110.3301 110.2461 106.8119 109.0706 110.4709 110.5662 108.8597 108.9132 108.924 107.3661 110.3233 109.8631 110.51 110.9482 107.8442 111.3599 110.892 111.2541 107.6919 107.7606 107.7121 110.5092 110.4669 110.3956 108.6533 108.6087 108.1394 -DE/DX = 0.0|-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 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 4 4 4 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 10 10 10 1 1 1 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 18 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 3 3 4 4 4 3 3 3 7 7 7 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 6 10 5 11 12 1 6 10 9 18 19 15 16 17 15 16 17 15 16 17 8 13 14 8 13 14 8 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 64.0411 -175.843 -53.5074 177.5646 57.1616 -61.4896 -147.6716 94.6453 -28.5402 175.755 -63.7606 55.0062 -58.1999 -177.8124 61.5367 60.0847 -59.5278 179.8213 -179.3143 61.0732 -59.5777 179.9429 -57.8017 58.132 -60.6085 61.6468 177.5806 60.291 -177.4536 -61.5199 60.3732 -179.7223 -59.8627 -61.1015 58.8031 178.6627 -178.8386 -58.9341 60.9255 -180.018 -59.7459 59.812 59.6159 179.888 -60.5541 -59.9571 60.315 -DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:8,9,6,5,7,4,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s3;s2;s5;s7;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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0.20568 -0.14052 -0.06048 -0.00365 0.23266 0.09674 0.48511 0.41413 0.69544 -0.43862 -0.23577 -0.23017 0.10989 0.20332 -0.36563 -0.99146 0.30109 0.27104 0.67938 -0.62370 0.49124 0.40729 0.58598 -0.34444 0.06107 -1.26988 1.41072 -0.95519 -0.27858 0.26220 -0.52034 0.29712 -0.28824 0.09210 -0.05464 -0.18393 -0.40890 0.10342 0.08198 0.04387 -0.00497 -0.07187 0.04185 0.06842 0.02931 0.08427 -0.09460 0.00022 -0.00327 -0.00974 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13233 0.85938 0.94363 0.89966 0.99326 1.16188 1.28827 0.18571 0.35290 0.43336 1.13228 0.85946 0.93785 0.89425 1.02250 1.15059 1.28473 0.19864 0.33434 0.43106 1.17450 0.81405 0.76354 0.46975 0.76090 0.81324 0.93001 0.00603 0.04231 0.13569 1.17433 0.81419 0.74783 0.57676 0.85992 0.83141 0.93115 0.03830 0.10357 0.15060 1.17423 0.81425 0.72704 0.59171 0.86321 0.90077 0.92190 0.07631 0.13801 0.19213 1.17418 0.81427 0.72792 0.68161 0.92043 0.89506 0.92531 0.20963 0.18868 0.21664 1.17432 0.81427 0.74776 0.56500 0.74448 0.94485 0.93662 0.02693 0.10397 0.15401 1.17421 0.81438 0.72611 0.66786 0.90833 0.89738 0.92065 0.19845 0.16695 0.21099 1.17419 0.81432 0.72766 0.67051 0.91954 0.88806 0.92674 0.19850 0.15262 0.21965 0.52526 0.30760 0.52331 0.30754 0.51875 0.26410 0.51715 0.27311 0.51642 0.26521 0.50941 0.24659 0.51592 0.27052 0.51002 0.24477 0.52447 0.27532 0.52283 0.29087 0.51535 0.27670 0.51534 0.26028 0.51500 0.27283 0.51293 0.28247 0.51302 0.26106 0.51225 0.25682 1.3190 -0.2205 1.5402 2.0397 -50.4295 -58.0814 -56.9770 1.9034 0.6794 0.6932 4.7332 -2.9188 -1.8144 1.9034 0.6794 0.6932 11.9247 5.7772 -1.7033 4.9063 0.9226 -0.8502 0.3325 1.8737 -0.7772 -1.7618 -2016.7898 -548.3757 -120.0662 -33.7470 19.1302 -12.8427 1.7094 -1.0571 -0.3071 -447.3818 -365.4830 -115.7254 1.6395 1.5256 -3.2031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,9,6,5,7,4,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s3;s2;s5;s7;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366126 0.000000 1.438639 1.480023 0.000000 1.477370 2.896591 2.443118 0.000000 2.426498 4.271924 3.748298 1.531264 0.000000 2.389113 2.480432 1.526526 3.752093 4.800035 0.000000 3.629482 1.471443 2.474062 3.934518 5.424373 3.324270 0.000000 3.818982 5.296835 4.984411 2.547747 1.544520 6.201212 6.250326 0.000000 4.706591 2.417670 3.779666 4.798098 6.181736 4.599223 1.528770 6.818394 0.000000 2.106349 2.110257 1.120418 2.665736 4.058001 2.207686 2.503349 5.110397 3.959360 0.000000 2.125032 3.292154 2.688810 1.114607 2.191283 4.057680 3.990156 2.817499 4.989371 2.423691 0.000000 2.118791 2.557586 2.717906 1.107374 2.191864 4.119193 3.505892 2.819180 4.058532 3.027944 1.803564 0.000000 2.638540 4.829001 3.984415 2.161074 1.106345 4.819872 5.981573 2.190181 6.922843 4.205482 2.525340 3.094481 0.000000 2.633526 4.366892 4.002859 2.154455 1.106069 4.871675 5.672021 2.188900 6.292005 4.573188 3.091964 2.520201 1.776301 0.000000 2.612190 2.723680 2.155344 4.029623 4.883184 1.102480 3.798639 6.341222 4.819647 3.107397 4.591176 4.294321 4.969214 4.702153 0.000000 3.358044 2.741460 2.174535 4.597088 5.781833 1.104216 3.118589 7.115076 4.381006 2.561132 4.778342 4.831788 5.846890 5.890144 1.794936 0.000000 2.662556 3.438213 2.175363 4.031325 4.885361 1.103713 4.247597 6.323113 5.611167 2.552798 4.212573 4.644931 4.652106 5.042593 1.795125 1.796659 0.000000 4.139612 2.130558 2.776815 4.722374 6.203718 3.133366 1.112306 7.156577 2.183105 2.759979 4.735464 4.455739 6.630939 6.434969 3.682838 2.570266 4.031001 0.000000 3.755612 2.125796 2.702476 3.773427 5.298511 3.790465 1.113678 5.958157 2.189709 2.280156 3.528995 3.429326 5.814787 5.752262 4.461864 3.658982 4.524127 1.799078 0.000000 4.167719 5.584041 5.175531 2.823471 2.203453 6.459438 6.350079 1.106617 7.010023 5.058427 2.638306 3.193380 2.557934 3.115772 6.775150 7.306608 6.508424 7.235582 5.870675 0.000000 4.618805 6.264793 5.894394 3.508656 2.196056 6.995406 7.295722 1.104655 7.846185 6.080205 3.829106 3.829741 2.535289 2.534694 7.048914 7.968888 7.034523 8.183434 7.044080 1.785457 0.000000 4.162755 5.186224 5.188507 2.817743 2.201940 6.496435 6.057416 1.106383 6.384046 5.369169 3.188304 2.637060 3.115617 2.553693 6.578172 7.339735 6.792585 7.054825 5.808834 1.787634 1.785496 0.000000 5.658213 3.391119 4.629075 5.698174 7.122134 5.393362 2.177927 7.669711 1.105454 4.616313 5.737709 4.979105 7.843711 7.311908 5.715583 5.011989 6.366678 2.526439 2.535983 7.755988 8.724921 7.214908 0.000000 4.674262 2.668183 4.041827 4.458729 5.731454 5.099734 2.176148 6.169221 1.103805 4.237844 4.697042 3.548969 6.589826 5.835794 5.265412 5.091051 6.074056 3.101607 2.536801 6.389315 7.180114 5.604005 1.794703 0.000000 4.978959 2.667505 4.084966 5.275268 6.565960 4.628121 2.174988 7.321198 1.103466 4.506448 5.648500 4.538415 7.308410 6.499376 4.620961 4.373302 5.710733 2.529764 3.105794 7.649856 8.288652 6.875820 1.793926 1.787296 0.000000 2.1482952 0.7350208 0.5756790 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3556 LenP2D= 12127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.67D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.949000908523 -426.027125356740 -0.078124448217 -426.193789816340 -0.166664459599 -426.198238562111 -0.004448745772 -426.200913083501 -0.002674521390 -426.200951219192 -0.000038135691 -426.200953670299 -0.000002451106 -426.200975115762 -0.000021445464 -426.200975191686 -0.000000075924 -426.200975201082 -0.000000009395 -426.200975213211 -0.000000012130 -426.200975214422 -0.000000001211 -426.200975214430 -0.000000000008 -426.200975214433 -0.000000000003 -426.200975214 14 4.246859604825e+02 -1.970931663781e+03 6.320136083126e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29213676. IVT= 64960 IEndB= 64960 NGot= 4160749568 MDV= 4132533353 LenX= 4132533353 LenY= 4132518028 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.18945909e-01 -8.67333303e-02 6.05947305e-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 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017023397 0.014211636 -0.011600960 -0.019667724 -0.020039534 -0.014637378 0.001461099 0.031440454 -0.010153819 -0.017735019 -0.015610103 -0.001396374 0.001386919 0.006603190 -0.001735049 -0.002737982 0.013451345 0.000699916 0.019130352 -0.010277444 0.001027141 -0.003829108 -0.002721761 0.000280937 -0.004564994 -0.007792827 -0.001887975 0.000512573 -0.003897009 0.015622106 -0.001162276 -0.002895402 0.012463390 0.003242727 -0.007866152 -0.000679438 -0.001178948 0.006476061 0.002743090 0.002689964 0.000150533 -0.006357609 -0.000757283 -0.003242876 -0.005095826 0.004645719 0.000696884 0.003914952 -0.004199455 0.003176585 0.001860679 0.004519603 0.010162734 -0.000467667 0.002711635 0.002321188 0.012334063 -0.001462296 -0.001699225 0.007437686 -0.006669320 -0.000682553 -0.001750499 0.001553223 -0.007242665 -0.001607733 0.006580393 -0.000375477 0.002148763 -0.002196285 -0.005561338 0.002846911 0.000703083 0.001213756 -0.006009309 0.031440454 0.008474658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -426.212672734311 -426.212934238691 -0.000261504379 -426.212935023425 -0.000000784734 -426.212904872952 0.000030150473 -426.212904694348 0.000000178604 -426.212905093166 -0.000000398818 -426.212905103032 -0.000000009867 -426.212905110258 -0.000000007225 -426.212905110400 -0.000000000143 -426.212905110415 -0.000000000014 -426.212905110424 -0.000000000009 -426.212905110 11 4.240439263301e+02 -1.955882558419e+03 6.249823958928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29212966. IVT= 64960 IEndB= 64960 NGot= 4160749568 MDV= 4132533353 LenX= 4132533353 LenY= 4132518028 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= 7503 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 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 -18.756802 -18.753360 -9.988416 -9.942940 -9.930651 -9.887082 -9.885479 -9.882735 -9.881174 -0.953687 -0.899754 -0.710881 -0.684335 -0.657578 -0.600776 -0.554366 -0.527500 -0.520988 -0.448991 -0.445510 -0.417331 -0.409983 -0.384956 -0.362415 -0.351151 -0.348857 -0.344262 -0.337675 -0.325507 -0.311185 -0.309814 -0.294308 -0.284621 -0.266285 -0.259023 -0.211977 -0.200536 0.060964 0.078116 0.090286 0.092771 0.099249 0.111649 0.124513 0.130786 0.139188 0.147820 0.162861 0.165363 0.171902 0.175396 0.181147 0.186765 0.188282 0.193586 0.195013 0.197119 0.206356 0.212432 0.225881 0.236268 0.265886 0.272787 0.277054 0.282962 0.289789 0.294707 0.301056 0.306697 0.323065 0.343455 0.353068 0.371191 0.376176 0.379076 0.408622 0.421879 0.461457 0.465741 0.479428 0.505097 0.543361 0.697410 0.771294 0.816461 0.843129 0.868959 0.871895 0.876464 0.920425 0.925082 0.950322 0.968083 0.986222 0.999727 1.051205 1.057677 1.064452 1.080510 1.083215 1.086421 1.107920 1.112373 1.118941 1.132891 1.176678 1.200853 1.243154 1.269345 1.294254 1.337426 1.694775 1.781743 22.447388 22.501234 22.537597 22.601875 22.626542 22.634322 22.658864 41.527925 41.565101 29.117042 29.117677 15.961866 15.960328 15.959282 15.957982 15.956769 15.957995 15.955412 2.376539 2.614041 1.451831 1.509797 1.523336 1.525078 1.563599 1.553617 1.335137 1.355857 1.486588 1.011694 0.978379 1.221060 1.150128 1.097990 1.132554 1.309845 1.168445 1.159789 1.163030 1.344072 1.356582 1.119273 2.059880 2.079769 2.193615 2.236084 1.621524 1.959915 1.146019 1.387726 1.378760 1.141776 1.089131 1.330564 1.279817 1.156983 1.165447 1.329650 1.041797 1.395523 0.971162 1.112821 1.241262 1.294260 1.179909 1.380989 1.304264 1.679135 1.183612 1.632477 1.296341 1.414697 1.244417 1.234229 1.527140 1.559764 1.261985 1.760559 1.261976 1.430327 1.538413 2.146369 2.089228 1.638155 2.641803 1.802685 2.364781 2.098793 2.346566 2.320327 1.772901 2.275438 2.635457 2.677190 2.807858 2.871575 2.843132 2.943503 2.950330 2.861638 2.890563 3.061546 2.968262 2.961674 2.538432 2.658361 2.558682 2.606223 2.572304 2.611708 2.581395 2.641506 2.637399 2.685140 2.769789 2.646517 2.956463 2.681763 2.830601 2.718695 5.181986 5.203772 57.397325 57.406772 57.412420 57.396628 57.382926 57.384147 57.377291 105.846115 105.847995 4.240439263301D+02 PT863.900S Mon May 1 21:10:30 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 O O C C C C C C C H H H H H H H H H H H H H H H H -0.250379 -0.245694 0.089985 -0.228061 -0.399580 -0.753736 -0.212212 -0.685322 -0.691786 0.167141 0.169156 0.217142 0.209731 0.218366 0.244008 0.213567 0.245215 0.200207 0.186301 0.207947 0.224381 0.212167 0.204598 0.225926 0.230930 0.00000 -9.88708 -9.88548 -9.88273 -9.88117 -0.95369 -0.89975 -0.71088 -0.68434 -0.65758 -0.60078 -0.55437 -0.52750 -0.52099 -0.44899 -0.44551 -0.41733 -0.40998 -0.38496 -0.36242 -0.35115 -0.34886 -0.34426 -0.33767 -0.32551 -0.31118 -0.30981 -0.29431 -0.28462 -0.26628 -0.25902 -0.21198 -0.20054 0.06096 0.07812 0.09029 0.09277 0.09925 0.11165 0.12451 0.13079 0.13919 0.14782 0.16286 0.16536 0.17190 0.17540 0.18115 0.18677 0.18828 0.19359 0.19501 0.19712 0.20636 0.21243 0.22588 0.23627 0.26589 0.27279 0.27705 0.28296 0.28979 0.29471 0.30106 0.30670 0.32307 0.34345 0.35307 0.37119 0.37618 0.37908 0.40862 0.42188 0.46146 0.46574 0.47943 0.50510 0.54336 0.69741 0.77129 0.81646 0.84313 0.86896 0.87190 0.87646 0.92043 0.92508 0.95032 0.96808 0.98622 0.99973 1.05121 1.05768 1.06445 1.08051 1.08322 1.08642 1.10792 1.11237 1.11894 1.13289 1.17668 1.20085 1.24315 1.26935 1.29425 1.33743 1.69478 1.78174 22.44739 22.50123 22.53760 22.60188 22.62654 22.63432 22.65886 41.52793 41.56510 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 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 -18.75680 -18.75336 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13239 0.85934 0.94630 0.90955 1.00421 1.13757 1.27420 0.21132 0.34707 0.43647 1.13242 0.85935 0.94454 0.92102 1.11608 1.12497 1.16351 0.30202 0.32118 0.39172 1.17460 0.81405 0.76379 0.49210 0.73286 0.82481 0.90821 0.01373 0.04025 0.13810 1.17444 0.81418 0.74722 0.59939 0.86142 0.80102 0.91393 0.04486 0.10505 0.15269 1.17428 0.81427 0.72633 0.60692 0.85274 0.89160 0.91977 0.07560 0.13312 0.19191 1.17422 0.81429 0.72885 0.67842 0.91493 0.87690 0.93147 0.20168 0.14461 0.22854 1.17444 0.81427 0.74758 0.59015 0.81941 0.89493 0.86076 0.08943 0.10697 0.12780 1.17425 0.81441 0.72422 0.68316 0.90350 0.88554 0.91248 0.20609 0.16673 0.21145 1.17423 0.81436 0.72758 0.67633 0.91810 0.88236 0.91393 0.20921 0.15770 0.19883 0.51664 0.33015 0.51494 0.31565 0.51276 0.27075 0.51265 0.27782 0.51196 0.27002 0.50590 0.24955 0.50946 0.28613 0.50758 0.26961 0.51617 0.29352 0.51506 0.30000 0.51067 0.28296 0.51103 0.26552 0.51043 0.27913 0.50838 0.29014 0.50887 0.26589 0.50862 0.25943 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 O O C C C C C C C H H H H H H H H H H H H H H H H -0.258423 -0.276813 0.097506 -0.214207 -0.386529 -0.693918 -0.225731 -0.681829 -0.672637 0.153210 0.169411 0.216485 0.209522 0.218023 0.244548 0.204410 0.222813 0.190315 0.184935 0.206372 0.223447 0.210440 0.201473 0.225235 0.231944 0.00000 3.37661688e-01 -2.83167043e-01 8.44697905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8583 -0.7197 2.1470 2.4216 -51.8473 -56.7628 -57.8580 1.5095 1.7056 0.6225 3.6421 -1.2734 -2.3687 1.5095 1.7056 0.6225 3.5142 0.6563 4.3965 5.4043 -3.0911 3.3850 -1.9168 0.2310 1.2344 -2.1824 -1881.2636 -672.1513 -132.2850 -40.5045 28.1995 -24.3835 21.6582 7.8857 13.7579 -439.5783 -346.0004 -136.6497 7.0526 4.8547 -8.0479 0 -426.2129051 3.555E-9 1.167E-5 2.7078118,-0.9467578,-1.7610541,1.1222558,1.2681065,0.4627958 C01[X(C7H16O2)] 0.3376617 -0.283167 0.8446979 @ 0.000044984 -0.000010410 -0.000004859 0.000002170 -0.000034418 0.000001484 -0.000039224 0.000042112 0.000011382 -0.000008674 -0.000006584 -0.000011966 0.000016999 0.000003135 0.000018064 -0.000007701 -0.000006635 -0.000008897 -0.000003535 0.000019475 0.000002995 -0.000001407 0.000000794 0.000003686 0.000011241 -0.000001194 -0.000009995 0.000000237 -0.000016184 0.000006988 0.000003143 -0.000005752 0.000003643 -0.000007703 -0.000000971 0.000000828 -0.000007495 0.000004044 0.000000973 -0.000002225 0.000009896 -0.000004330 0.000003803 0.000000431 0.000007425 0.000007276 0.000001556 0.000010305 0.000003053 0.000014910 0.000003206 0.000004817 0.000003814 0.000002962 -0.000009170 -0.000006409 -0.000013682 -0.000002255 -0.000002671 0.000000315 -0.000000513 0.000002308 -0.000000948 -0.000000246 -0.000000197 -0.000002192 -0.000004493 -0.000004617 -0.000004528 -0.000002425 -0.000008005 -0.000008571 -0.000000656 0.000001574 -0.000004287 116.0737 AuxInfo=1/0/N:8,9,6,5,7,4,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s3;s2;s5;s7;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000030220 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:8,9,6,5,7,4,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s3;s2;s5;s7;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23366.inp" -scrdir="/scratch/" chk=000030220-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 000030220 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 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000073 0.000025 0.047361 0.013781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.710239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.6432941267 122 280 122 37 37 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 25 25 25 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 0 116.0737 AuxInfo=1/0/N:8,9,6,5,7,4,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s3;s2;s5;s7;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366126 0.000000 1.438639 1.480023 0.000000 1.477370 2.896591 2.443118 0.000000 2.426497 4.271923 3.748298 1.531263 0.000000 2.389114 2.480433 1.526527 3.752093 4.800034 0.000000 3.629482 1.471444 2.474062 3.934518 5.424373 3.324271 0.000000 3.818982 5.296834 4.984411 2.547747 1.544520 6.201212 6.250326 0.000000 4.706591 2.417670 3.779666 4.798098 6.181736 4.599224 1.528770 6.818395 0.000000 2.106349 2.110257 1.120418 2.665736 4.058000 2.207686 2.503350 5.110397 3.959361 0.000000 2.125032 3.292153 2.688810 1.114608 2.191283 4.057680 3.990155 2.817499 4.989371 2.423691 0.000000 2.118791 2.557585 2.717906 1.107374 2.191863 4.119193 3.505892 2.819180 4.058533 3.027944 1.803564 0.000000 2.638540 4.829001 3.984415 2.161074 1.106345 4.819872 5.981574 2.190181 6.922843 4.205482 2.525341 3.094481 0.000000 2.633526 4.366891 4.002859 2.154455 1.106069 4.871676 5.672022 2.188900 6.292005 4.573188 3.091965 2.520200 1.776302 0.000000 2.612191 2.723681 2.155344 4.029624 4.883184 1.102480 3.798640 6.341223 4.819648 3.107397 4.591177 4.294321 4.969215 4.702153 0.000000 3.358044 2.741460 2.174535 4.597088 5.781832 1.104216 3.118589 7.115076 4.381006 2.561132 4.778342 4.831788 5.846890 5.890144 1.794936 0.000000 2.662556 3.438214 2.175363 4.031325 4.885361 1.103712 4.247597 6.323114 5.611167 2.552798 4.212574 4.644931 4.652106 5.042594 1.795125 1.796659 0.000000 4.139612 2.130558 2.776815 4.722374 6.203718 3.133366 1.112306 7.156577 2.183105 2.759979 4.735464 4.455739 6.630939 6.434969 3.682838 2.570266 4.031000 0.000000 3.755613 2.125796 2.702476 3.773428 5.298511 3.790465 1.113678 5.958157 2.189709 2.280157 3.528995 3.429326 5.814788 5.752262 4.461865 3.658982 4.524127 1.799078 0.000000 4.167719 5.584041 5.175531 2.823471 2.203453 6.459439 6.350080 1.106617 7.010024 5.058427 2.638306 3.193380 2.557934 3.115772 6.775151 7.306608 6.508424 7.235582 5.870676 0.000000 4.618804 6.264792 5.894394 3.508655 2.196056 6.995406 7.295722 1.104655 7.846185 6.080205 3.829107 3.829741 2.535289 2.534694 7.048914 7.968888 7.034523 8.183434 7.044079 1.785456 0.000000 4.162755 5.186223 5.188507 2.817743 2.201941 6.496435 6.057417 1.106383 6.384046 5.369169 3.188304 2.637060 3.115618 2.553693 6.578173 7.339735 6.792585 7.054825 5.808834 1.787633 1.785496 0.000000 5.658213 3.391119 4.629075 5.698175 7.122134 5.393362 2.177927 7.669711 1.105455 4.616313 5.737708 4.979105 7.843711 7.311909 5.715583 5.011988 6.366678 2.526439 2.535983 7.755989 8.724921 7.214909 0.000000 4.674262 2.668183 4.041827 4.458729 5.731453 5.099734 2.176149 6.169220 1.103805 4.237844 4.697041 3.548969 6.589826 5.835793 5.265412 5.091051 6.074056 3.101607 2.536801 6.389315 7.180113 5.604005 1.794704 0.000000 4.978959 2.667505 4.084966 5.275268 6.565960 4.628121 2.174989 7.321199 1.103466 4.506449 5.648500 4.538416 7.308410 6.499376 4.620962 4.373303 5.710734 2.529764 3.105794 7.649857 8.288652 6.875821 1.793926 1.787296 0.000000 C7H16O2 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 0 116.0737 AuxInfo=1/0/N:8,9,6,5,7,4,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s3;s2;s5;s7;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1482948 0.7350208 0.5756790 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= 3741 NPrTT= 18382 LenC2= 3556 LenP2D= 12127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.67D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.973014253956 -426.041693827203 -0.068679573246 -426.202341079834 -0.160647252631 -426.209087829373 -0.006746749539 -426.212928668329 -0.003840838956 -426.212998348557 -0.000069680228 -426.213001580457 -0.000003231900 -426.213002759702 -0.000001179245 -426.212921807451 0.000080952251 -426.212921913189 -0.000000105738 -426.212921910995 0.000000002194 -426.212921921327 -0.000000010332 -426.212921921631 -0.000000000305 -426.212921921665 -0.000000000034 -426.212921921678 -0.000000000013 -426.212921922 15 4.240438332961e+02 -1.955882290829e+03 6.249822414842e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29212930. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29212405. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.03D-15 1.28D-09 XBig12= 7.33D+01 1.81D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.03D-15 1.28D-09 XBig12= 6.25D+00 3.68D-01. 75 vectors produced by pass 2 Test12= 4.03D-15 1.28D-09 XBig12= 2.32D-02 2.14D-02. 75 vectors produced by pass 3 Test12= 4.03D-15 1.28D-09 XBig12= 2.98D-06 2.08D-04. 25 vectors produced by pass 4 Test12= 4.03D-15 1.28D-09 XBig12= 1.04D-10 9.66D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.28D-09 XBig12= 2.44D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 328 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.243 -0.191 86.775 0.981 -0.254 70.948 133.593 -3.537 125.538 2.943 -0.787 117.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT635.800S Mon May 1 21:13:28 2017 -18.75680 -18.75338 -9.98842 -9.94295 -9.93065 -9.88708 -9.88548 -9.88273 -9.88118 -0.95369 -0.89976 -0.71088 -0.68434 -0.65758 -0.60077 -0.55437 -0.52750 -0.52099 -0.44899 -0.44551 -0.41733 -0.40998 -0.38495 -0.36242 -0.35115 -0.34886 -0.34427 -0.33768 -0.32551 -0.31119 -0.30981 -0.29431 -0.28462 -0.26629 -0.25902 -0.21198 -0.20055 0.06095 0.07811 0.09027 0.09277 0.09925 0.11165 0.12451 0.13078 0.13919 0.14782 0.16286 0.16536 0.17190 0.17539 0.18115 0.18676 0.18828 0.19359 0.19501 0.19711 0.20635 0.21243 0.22587 0.23627 0.26584 0.27278 0.27705 0.28296 0.28979 0.29470 0.30105 0.30670 0.32305 0.34346 0.35306 0.37119 0.37618 0.37904 0.40862 0.42187 0.46145 0.46574 0.47942 0.50509 0.54336 0.69741 0.77130 0.81646 0.84313 0.86894 0.87189 0.87646 0.92043 0.92508 0.95032 0.96807 0.98622 0.99973 1.05121 1.05767 1.06445 1.08051 1.08322 1.08642 1.10792 1.11237 1.11894 1.13289 1.17668 1.20085 1.24316 1.26934 1.29426 1.33743 1.69476 1.78173 22.44739 22.50123 22.53760 22.60188 22.62654 22.63432 22.65887 41.52791 41.56510 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 O O C C C C C C C H H H H H H H H H H H H H H H H -0.258442 -0.276744 0.097569 -0.214257 -0.386444 -0.693915 -0.225879 -0.681887 -0.672656 0.153202 0.169394 0.216527 0.209511 0.218004 0.244545 0.204403 0.222803 0.190326 0.184971 0.206385 0.223445 0.210455 0.201488 0.225245 0.231953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.258442 -0.276744 0.250771 0.171664 0.041070 -0.022164 0.149418 -0.041602 -0.013970 0.00000 3.17435450e-01 -3.47024094e-01 8.28567795e-01 1.01242990e+02 -1.90954296e-01 8.67749229e+01 9.80513334e-01 -2.54259715e-01 7.09480077e+01 -9.5721 -0.4964 -0.0008 -0.0005 0.0003 8.6898 37.2922 51.3590 52.5293 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 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 37.1699 50.9715 52.4025 74.6801 130.1759 157.3092 187.3325 214.7705 223.6730 240.1057 271.9247 302.8075 365.8579 459.5583 496.7275 541.6457 762.0234 787.1220 817.4130 854.0075 888.2031 898.2339 914.0983 992.7734 1043.7447 1054.3727 1062.5528 1099.8377 1117.5843 1124.7623 1137.3609 1142.1210 1160.3680 1221.4879 1252.0263 1275.5049 1295.8646 1324.3270 1331.5271 1374.3685 1382.6482 1388.6648 1392.9451 1398.1260 1456.3108 1458.8345 1465.3938 1474.7984 1478.6553 1479.4580 1483.4564 1493.2782 1494.5215 2859.5520 2917.5261 2921.6338 2966.7152 2975.3274 2993.5046 2999.5538 3000.3262 3017.2836 3049.0756 3077.4317 3079.1413 3091.0175 3097.3769 3101.1057 3113.6996 3.0939 1.6770 1.7910 2.7130 3.2641 2.8463 1.2566 1.2911 1.5368 1.2137 2.8126 3.8551 3.3725 2.9961 3.6030 3.6209 1.0813 2.5684 1.1034 2.5168 1.1393 1.7985 2.7396 4.3429 3.3677 2.6662 2.2279 2.0607 2.6833 2.0817 1.4834 1.4611 2.3378 1.3008 1.1526 1.1099 1.2542 1.2028 1.3474 1.3783 1.2679 1.2741 1.2618 1.3276 1.0443 1.0409 1.0505 1.0585 1.0476 1.0418 1.0733 1.0837 1.0818 1.0832 1.0577 1.0631 1.1056 1.0359 1.0358 1.0370 1.0598 1.0935 1.1013 1.1021 1.0995 1.0991 1.0999 1.1009 1.1002 0.0025 0.0026 0.0029 0.0089 0.0326 0.0415 0.0260 0.0351 0.0453 0.0412 0.1225 0.2083 0.2660 0.3728 0.5238 0.6259 0.3699 0.9376 0.4344 1.0815 0.5295 0.8549 1.3487 2.5219 2.1616 1.7464 1.4820 1.4687 1.9746 1.5517 1.1306 1.1229 1.8546 1.1435 1.0645 1.0639 1.2409 1.2429 1.4075 1.5339 1.4281 1.4476 1.4425 1.5290 1.3049 1.3052 1.3291 1.3564 1.3496 1.3435 1.3916 1.4238 1.4237 5.2186 5.3046 5.3466 5.7334 5.4030 5.4685 5.4971 5.6208 5.8653 6.0323 6.1496 6.1417 6.1872 6.2169 6.2377 6.2846 1.2602 0.1522 1.2040 1.4026 0.7311 8.9900 0.6484 0.6385 1.0135 0.1985 0.9064 6.2975 2.2253 1.3631 4.4213 2.7138 8.5766 33.4523 3.4572 30.2194 2.3585 7.9962 71.6333 102.9860 112.8804 9.0865 96.0239 31.3726 80.2547 14.5271 8.2563 6.4349 21.1514 2.2507 0.5864 1.3084 9.3340 36.9133 33.3437 0.0788 19.9818 39.8997 9.6240 9.3789 9.1787 10.4242 3.1570 2.9905 6.0654 13.0270 1.8381 13.8076 5.7163 66.2221 33.2265 111.0600 62.7904 38.5234 26.2934 14.0033 26.2812 24.2768 0.9082 82.9286 55.1948 37.6464 30.9710 38.2377 21.6659 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.07 0.03 0.04 0.11 -0.04 0.03 0.09 -0.02 0.07 0.03 0.03 0.07 -0.06 0.01 0.00 0.09 -0.04 -0.16 -0.11 0.05 0.15 -0.13 -0.01 -0.20 -0.09 -0.01 0.07 0.09 -0.02 0.06 0.05 0.04 0.13 0.05 0.05 -0.01 -0.09 0.00 0.08 -0.06 0.01 -0.01 0.08 -0.04 0.01 0.11 -0.06 0.00 0.09 -0.05 -0.09 -0.23 0.23 -0.33 -0.15 -0.05 0.14 -0.14 -0.02 0.14 -0.20 -0.03 0.22 -0.10 -0.01 -0.35 -0.25 0.06 -0.27 0.03 -0.20 -0.02 -0.05 0.09 0.00 0.01 0.06 -0.03 -0.02 0.01 0.00 0.00 0.02 -0.03 0.06 0.14 0.04 -0.07 -0.14 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.01 0.01 0.00 0.01 0.01 -0.06 0.03 0.01 0.02 -0.21 0.26 0.16 0.06 -0.01 0.36 -0.03 0.03 -0.42 0.21 -0.32 -0.16 -0.03 -0.01 0.00 0.03 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