Gaussian 09 GINC-KIMIK2032 CBGUSER 000131543 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 1 1 AuxInfo=1/0/N:7,5,6,12,13,10,11,14,9,8,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1/rA:25OO1N2N1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s1s2s6;s1;s9;s9;s10;s11;s3s12s13;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29484.inp" -scrdir="/scratch/" chk=000131543.chk nprocshared=4 mem=7GB #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 000131543 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 R25 1 1 2 3 3 5 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 8 9 8 4 14 6 7 15 16 8 17 18 19 20 21 10 11 12 22 13 23 14 24 14 25 1.3935 1.3968 1.2236 1.0927 1.3796 1.5265 1.5198 1.0966 1.0966 1.5127 1.0957 1.0959 1.0946 1.0947 1.0945 1.3774 1.3772 1.3949 1.0854 1.3949 1.0854 1.3948 1.0867 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 19 19 20 1 1 2 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 3 3 12 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 7 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 2 6 6 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 12 13 13 112.9046 111.5201 109.9216 109.9654 109.3434 109.2111 106.7581 111.9336 109.7754 109.6807 108.2219 108.0959 109.0706 110.9965 111.0035 110.2661 108.3151 108.0792 108.074 126.5682 108.0226 125.4093 118.7076 118.7204 122.5719 118.7181 121.2821 119.9998 118.7221 121.2798 119.998 119.9922 119.5628 120.4451 119.988 119.5611 120.4509 120.0413 119.9509 120.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 4 4 3 3 14 14 25 25 -1 -2 180.0127 estimate D2E/DX2|estimate D2E/DX2 180.0025 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 9 9 8 8 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 17 17 18 18 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 6 10 11 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 1 2 1 2 1 2 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 3 13 3 13 3 12 3 12 -0.024 179.9988 90.0027 -90.0479 -178.6278 61.1734 -58.6513 59.9312 -60.2676 179.9077 -57.3241 -177.5229 62.6524 -60.1812 60.3428 -179.9202 61.5949 -177.881 -58.144 178.0775 -61.3985 58.3385 178.9926 -0.9849 -59.9059 120.1166 58.0932 -121.8843 179.9517 -0.0012 0.0044 -179.9485 -179.9467 -0.0028 0.0006 179.9445 -0.0108 179.9769 179.9427 -0.0695 0.0009 -179.9891 -179.9438 0.0663 179.8913 0.0124 -0.0963 -179.9753 -179.8864 -0.0074 0.1034 179.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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= 5671 NPrTT= 29247 LenC2= 5026 LenP2D= 16956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.48D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00455 0.00504 0.00699 0.01452 0.02115 0.02154 0.02159 0.02174 0.02200 0.02238 0.02270 0.02312 0.02528 0.03492 0.03734 0.04251 0.04918 0.05095 0.05514 0.05651 0.07432 0.08130 0.08651 0.09514 0.09878 0.12060 0.13361 0.15075 0.15724 0.16000 0.16004 0.16016 0.16085 0.16112 0.21050 0.21890 0.22014 0.22579 0.23212 0.23894 0.24788 0.25856 0.27782 0.29888 0.30621 0.32796 0.33894 0.34058 0.34075 0.34109 0.34284 0.34309 0.34380 0.34597 0.35206 0.35320 0.35428 0.36094 0.42688 0.43275 0.46278 0.46648 0.47940 0.48824 0.50193 0.66149 0.92199 1.44237 RFO step: Lambda=-1.13679956D-06. 1 2 3 0.00194191 0.00000204 0.00000000 0.00000144 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 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.85896 2.59758 2.32184 2.19564 2.58710 2.91971 2.91467 2.08961 2.08980 2.83371 2.09652 2.09565 2.08949 2.08954 2.08509 2.71308 2.70903 2.63591 2.06039 2.62797 2.06554 2.70875 2.06788 2.71274 2.06689 2.19114 1.94034 1.91067 1.91013 1.92152 1.92103 1.85833 1.97538 1.94060 1.94257 1.88234 1.88397 1.83204 1.94706 1.94695 1.92820 1.88430 1.87706 1.87729 2.11277 1.87483 2.29558 2.19898 1.98010 2.10410 2.08489 2.10334 2.09496 2.10728 2.06688 2.10903 2.07929 2.10110 2.10280 2.06045 2.11386 2.10888 2.07570 2.07712 2.13036 3.14545 3.13973 0.00149 -3.14091 0.00142 -3.14086 -3.14034 1.02096 -1.01488 1.01607 -1.10581 3.14154 -1.01456 -3.13644 1.11091 -1.05751 1.05145 3.13867 1.06293 -3.11129 -1.02407 3.10625 -1.06797 1.01925 3.12169 -0.02082 -1.00720 2.13347 0.96369 -2.17883 3.14002 -0.00173 -0.00084 3.14060 -3.14013 0.00163 0.00082 -3.14060 0.00040 -3.14155 -3.14103 0.00020 -0.00035 -3.14153 3.14107 -0.00011 -3.14120 0.00006 0.00075 -3.14117 3.14117 -0.00009 -0.00083 3.14110 -0.00003 -0.00029 -0.00015 0.00059 0.00004 -0.00003 -0.00005 -0.00002 -0.00003 -0.00006 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00027 0.00001 0.00000 0.00002 -0.00006 -0.00001 -0.00012 -0.00001 -0.00001 -0.00004 -0.00040 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00011 0.00000 0.00011 -0.00029 0.00020 0.00009 -0.00003 0.00000 0.00003 -0.00006 -0.00002 0.00007 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00009 0.00007 0.00002 -0.00020 0.00014 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00078 -0.00014 0.00006 0.00010 -0.00004 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00016 0.00004 0.00002 0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00033 0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00008 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00015 0.00024 -0.00010 -0.00053 0.00042 0.00011 -0.00005 -0.00016 0.00020 -0.00005 -0.00003 0.00008 -0.00001 0.00003 -0.00002 -0.00004 0.00008 -0.00004 -0.00003 -0.00001 0.00004 -0.00049 0.00130 -0.00001 0.00030 0.00238 0.00292 0.00008 0.00003 0.00018 0.00003 -0.00001 0.00014 0.00007 0.00003 0.00018 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00035 0.00000 -0.00033 0.00003 -0.00040 -0.00005 0.00022 -0.00011 -0.00036 -0.00069 -0.00017 -0.00023 0.00034 0.00028 0.00010 -0.00001 0.00042 0.00032 -0.00005 -0.00013 0.00001 -0.00007 -0.00005 0.00019 0.00006 0.00030 0.00003 -0.00021 0.00010 -0.00014 0.00142 -0.00030 -0.00028 0.00023 0.00009 0.00002 -0.00007 -0.00004 -0.00005 -0.00021 -0.00005 0.00002 -0.00006 -0.00006 -0.00004 -0.00016 0.00005 -0.00004 -0.00006 -0.00008 -0.00002 -0.00018 -0.00001 -0.00001 -0.00007 -0.00019 -0.00004 -0.00002 0.00007 -0.00008 0.00002 0.00006 0.00014 0.00010 -0.00010 0.00000 -0.00003 -0.00013 -0.00010 -0.00011 0.00009 0.00006 0.00005 0.00002 -0.00011 -0.00046 0.00057 -0.00010 0.00004 0.00006 -0.00005 0.00013 -0.00008 -0.00005 -0.00011 0.00016 0.00004 0.00007 -0.00011 -0.00002 0.00002 0.00000 -0.00018 0.00016 0.00002 -0.00120 0.00049 -0.00060 -0.00049 -0.00001 -0.00104 -0.00026 -0.00044 -0.00027 -0.00012 -0.00029 -0.00013 -0.00022 -0.00039 -0.00023 0.00028 0.00021 0.00022 0.00017 0.00010 0.00011 0.00021 0.00014 0.00015 0.00150 0.00162 0.00171 0.00184 0.00154 0.00167 -0.00022 0.00022 0.00088 0.00132 0.00014 0.00001 -0.00083 -0.00096 -0.00048 0.00018 -0.00091 -0.00025 0.00036 0.00001 0.00049 0.00014 0.00009 0.00002 -0.00057 -0.00065 -0.00003 0.00005 0.00031 0.00039 0.00064 -0.00044 -0.00022 0.00034 0.00006 -0.00003 -0.00009 -0.00004 -0.00006 -0.00020 -0.00001 0.00002 -0.00006 -0.00007 -0.00005 -0.00032 0.00009 -0.00002 0.00000 -0.00010 -0.00002 -0.00019 -0.00002 0.00002 -0.00008 -0.00051 -0.00004 -0.00002 0.00004 -0.00005 0.00003 0.00004 0.00017 0.00009 -0.00011 0.00002 0.00005 -0.00024 -0.00010 -0.00012 0.00009 0.00006 0.00005 0.00002 -0.00026 -0.00022 0.00047 -0.00063 0.00046 0.00017 -0.00010 -0.00002 0.00012 -0.00010 -0.00014 0.00025 0.00003 0.00011 -0.00014 -0.00006 0.00010 -0.00004 -0.00022 0.00015 0.00006 -0.00169 0.00179 -0.00061 -0.00019 0.00237 0.00188 -0.00019 -0.00040 -0.00009 -0.00009 -0.00030 0.00001 -0.00015 -0.00036 -0.00005 0.00028 0.00021 0.00022 0.00020 0.00013 0.00014 0.00023 0.00016 0.00017 0.00114 0.00162 0.00139 0.00187 0.00114 0.00162 0.00000 0.00011 0.00052 0.00063 -0.00003 -0.00022 -0.00049 -0.00068 -0.00038 0.00018 -0.00049 0.00007 0.00030 -0.00012 0.00050 0.00008 0.00004 0.00021 -0.00051 -0.00035 0.00000 -0.00017 0.00042 0.00025 2.85961 2.59714 2.32162 2.19598 2.58716 2.91968 2.91459 2.08957 2.08974 2.83352 2.09650 2.09567 2.08943 2.08947 2.08504 2.71276 2.70911 2.63589 2.06038 2.62787 2.06552 2.70855 2.06786 2.71276 2.06681 2.19062 1.94030 1.91065 1.91017 1.92147 1.92106 1.85837 1.97555 1.94068 1.94245 1.88236 1.88401 1.83180 1.94696 1.94683 1.92829 1.88437 1.87711 1.87732 2.11251 1.87462 2.29606 2.19836 1.98056 2.10427 2.08479 2.10332 2.09507 2.10717 2.06674 2.10928 2.07932 2.10120 2.10266 2.06039 2.11396 2.10884 2.07548 2.07728 2.13043 3.14376 3.14152 0.00088 -3.14109 0.00379 -3.13898 -3.14053 1.02056 -1.01496 1.01598 -1.10611 3.14155 -1.01471 -3.13680 1.11086 -1.05723 1.05166 3.13890 1.06313 -3.11116 -1.02393 3.10648 -1.06781 1.01942 3.12283 -0.01920 -1.00581 2.13534 0.96483 -2.17720 3.14002 -0.00162 -0.00032 3.14123 -3.14016 0.00142 0.00033 -3.14128 0.00002 -3.14138 -3.14152 0.00026 -0.00004 3.14154 3.14157 -0.00003 -3.14116 0.00027 0.00024 -3.14152 3.14117 -0.00026 -0.00041 3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000587 0.000090 0.007038 0.001942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.017046e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 5 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 8 9 8 4 14 6 7 15 16 8 17 18 19 20 21 10 11 12 22 13 23 14 24 14 25 1.5129 1.3746 1.2287 1.1619 1.369 1.545 1.5424 1.1058 1.1059 1.4995 1.1094 1.109 1.1057 1.1057 1.1034 1.4357 1.4336 1.3949 1.0903 1.3907 1.093 1.4334 1.0943 1.4355 1.0937 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 8 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 19 19 20 1 1 2 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 3 3 12 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 7 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 2 6 6 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 12 13 13 125.5429 111.1734 109.4735 109.4423 110.095 110.0668 106.4747 113.181 111.1879 111.3009 107.8501 107.9433 104.9682 111.5584 111.552 110.4776 107.9626 107.5476 107.5609 121.0527 107.4201 131.5271 125.9925 113.4513 120.5561 119.4554 120.5125 120.0322 120.7381 118.4234 120.8385 119.1347 120.3839 120.4814 118.0548 121.115 120.8302 118.9287 119.0103 122.0609 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A41 4 3 14 25 -1 180.2211 -DE/DX|=|-0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 8 8 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 17 17 18 18 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 6 10 11 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 1 2 1 2 1 2 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 3 13 3 13 3 12 3 0.0853 -179.9608 0.0812 -179.9582 -179.9285 58.4968 -58.1481 58.2167 -63.3581 179.9971 -58.1301 -179.7049 63.6503 -60.5909 60.2438 179.8328 60.9016 -178.2637 -58.6747 177.9751 -61.1902 58.3987 178.8597 -1.1931 -57.7082 122.2391 55.2152 -124.8376 179.9101 -0.0991 -0.048 179.9429 -179.9162 0.0936 0.0468 -179.9434 0.023 -179.9977 -179.9679 0.0114 -0.0199 180.0036 179.97 -0.0065 -179.9776 0.0034 0.0431 -179.9759 179.9759 -0.0051 -0.0475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:7,5,6,12,13,10,11,14,9,8,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1/rA:25OO1N2N1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s1s2s6;s1;s9;s9;s10;s11;s3s12s13;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338974 0.000000 5.530400 5.931735 0.000000 6.623084 6.948931 1.092685 0.000000 3.719426 2.823193 8.643591 9.693838 0.000000 2.352607 2.435244 7.667645 8.749256 1.526509 0.000000 4.870592 4.330831 10.066464 11.130996 1.519786 2.518341 0.000000 1.393541 1.223571 6.207163 7.279521 2.518675 1.512736 3.866826 0.000000 1.396845 2.683443 4.133555 5.226239 4.840979 3.634819 6.127818 2.325581 0.000000 2.386773 3.292557 3.676278 4.722039 5.544736 4.435056 6.839575 3.141919 1.377381 0.000000 2.386772 3.293529 3.675684 4.721281 5.556079 4.435370 6.860647 3.142338 1.377195 2.415841 0.000000 3.658666 4.279498 2.403183 3.392569 6.788051 5.751463 8.144552 4.367672 2.385240 1.394916 2.789768 0.000000 3.658636 4.280279 2.402298 3.391539 6.797332 5.751698 8.162260 4.367977 2.385105 2.789749 1.394887 2.416138 0.000000 4.150819 4.696131 1.379582 2.472266 7.335300 6.307489 8.732351 4.866167 2.753975 2.415855 2.415988 1.394784 1.395024 0.000000 4.040847 2.774553 8.601517 9.623234 1.096590 2.161825 2.148557 2.767586 5.011591 5.845714 5.480409 6.978205 6.675151 7.340808 0.000000 4.018415 2.750747 8.566694 9.587899 1.096628 2.162409 2.146894 2.747898 4.982920 5.439091 5.826586 6.633260 6.954593 7.306897 1.760275 0.000000 2.585400 3.113677 7.951407 9.034974 2.159312 1.095714 2.771641 2.127339 3.897569 4.921121 4.457402 6.201195 5.839954 6.587676 2.495696 3.067506 0.000000 2.569017 3.121088 7.942968 9.027088 2.158218 1.095865 2.750142 2.125821 3.885052 4.449904 4.906723 5.833104 6.188674 6.578204 3.066686 2.510561 1.784982 0.000000 5.035999 4.791708 10.343775 11.417276 2.167972 2.779992 1.094618 4.192054 6.340739 7.214383 6.933450 8.521467 8.284939 8.995032 2.507104 3.065604 2.583504 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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 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 1.13235 0.85923 0.95074 0.90617 0.99213 1.30704 1.14881 0.14407 0.46655 0.34181 1.13253 0.85911 0.98108 0.84796 1.30547 1.00390 1.07461 0.39660 0.35570 0.20753 1.15952 0.83036 0.90486 0.49240 1.05992 0.97018 0.99759 -0.00371 0.29561 0.25544 1.16065 0.82915 0.98454 0.86023 1.03461 0.72595 0.86985 0.10274 0.10079 0.13435 1.17423 0.81431 0.72548 0.59209 0.86134 0.94248 0.87963 0.03295 0.21391 0.10675 1.17421 0.81414 0.72916 0.63770 0.83651 0.94389 0.92483 0.06138 0.22733 0.14376 1.17420 0.81436 0.72534 0.67944 0.87600 0.92896 0.92536 0.12914 0.20437 0.21538 1.17467 0.81386 0.81351 0.26040 0.90195 0.71252 0.82762 0.07679 0.16086 0.06980 1.17444 0.81382 0.78903 0.29909 0.80151 0.98178 0.76312 -0.06768 -0.16438 0.15680 1.17434 0.81401 0.76040 0.54199 0.91261 0.96410 0.76569 0.05907 0.12037 0.18280 1.17434 0.81401 0.76038 0.54195 0.91226 0.96587 0.76442 0.05825 0.12394 0.18023 1.17437 0.81403 0.76146 0.56346 0.92939 0.93920 0.75419 0.11706 0.08165 0.19156 1.17437 0.81403 0.76148 0.56360 0.93007 0.93688 0.75569 0.11849 0.07719 0.19463 1.17419 0.81415 0.76792 0.23285 0.74493 0.99231 0.92163 -0.01501 -0.28352 0.19438 0.51612 0.25924 0.51604 0.26026 0.50873 0.23452 0.50875 0.23612 0.51447 0.27225 0.51445 0.27264 0.51304 0.24633 0.50572 0.18633 0.50573 0.18629 0.50862 0.19572 0.50864 0.19574 9.3234 -0.0314 1.2313 9.4044 -16.9505 -64.0517 -83.3209 0.2524 -5.3887 0.6023 37.8238 -9.2773 -28.5465 0.2524 -5.3887 0.6023 164.1637 -0.6033 -1.3425 38.5042 0.5392 -16.1787 25.6697 0.3512 3.8853 0.4737 -4032.1847 -264.2713 -274.7903 3.2822 -30.9850 2.8450 1.5233 -21.2907 -0.1520 -815.0978 -871.6487 -98.7458 1.4321 -12.7568 0.0914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:7,5,6,12,13,10,11,14,9,8,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1/rA:25OO1N2N1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s1s2s6;s1;s9;s9;s10;s11;s3s12s13;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.390852 0.000000 5.535700 6.549980 0.000000 6.697361 7.655110 1.161883 0.000000 3.841556 2.964940 9.159022 10.308022 0.000000 2.428133 2.490221 7.917284 9.077891 1.545044 0.000000 4.972028 4.486069 10.455875 11.614975 1.542379 2.547069 0.000000 1.512899 1.228666 6.617800 7.768044 2.541607 1.499537 3.896542 0.000000 1.374580 2.946476 4.167761 5.329622 5.078003 3.757799 6.303238 2.568293 0.000000 2.504047 2.871144 3.679555 4.786605 5.595022 4.540318 6.994708 3.098556 1.435698 0.000000 2.347973 4.353803 3.668802 4.780299 6.185957 4.731304 7.243401 3.802768 1.433554 2.491779 0.000000 3.741015 4.219286 2.414001 3.458124 6.989574 5.913518 8.385753 4.489375 2.444669 1.394862 2.850478 0.000000 3.643776 5.350855 2.416848 3.464306 7.475327 6.064420 8.595887 5.008569 2.454980 2.874518 1.390663 2.509957 0.000000 4.167244 5.277009 1.369034 2.530912 7.809087 6.550022 9.090589 5.268034 2.798735 2.438683 2.423316 1.433407 1.435518 0.000000 4.167480 2.904021 9.237118 10.367413 1.105775 2.179222 2.184864 2.782617 5.286556 5.627609 6.477984 6.998471 7.704707 7.915873 0.000000 4.154367 2.914150 9.220575 10.350179 1.105876 2.178895 2.184579 2.781507 5.272724 5.618745 6.459222 6.987525 7.685417 7.899968 1.771802 0.000000 2.612636 3.168960 8.040620 9.195991 2.203872 1.109429 2.801669 2.121165 3.931736 4.867983 4.711759 6.185649 6.064473 6.682647 2.558783 3.109676 0.000000 2.592696 3.181348 8.023268 9.178245 2.204954 1.108971 2.800474 2.122039 3.914577 4.860115 4.686454 6.175547 6.040760 6.665419 3.110461 2.561713 1.759600 0.000000 5.125259 4.931751 10.615314 11.773769 2.203370 2.821680 1.105710 4.221982 6.470549 7.267570 7.298919 8.638309 8.664910 9.251547 2.553347 3.113147 2.622360 3.164837 0.000000 5.111464 4.936812 10.598008 11.755692 2.203309 2.818827 1.105735 4.219241 6.456281 7.258515 7.278646 8.627144 8.644247 9.235013 3.113340 2.554734 3.163801 2.618087 1.788672 0.000000 5.926962 5.101008 11.333304 12.485681 2.187950 3.507853 1.103381 4.718692 7.218914 7.782927 8.238374 9.177416 9.569202 9.977494 2.521705 2.519575 3.817253 3.815543 1.782052 1.782224 0.000000 2.802425 2.183970 4.567314 5.611104 5.113509 4.320335 6.600932 2.820992 2.199897 1.090309 3.480418 2.157945 3.964738 3.432723 5.034283 5.032014 4.785745 4.786292 6.962252 6.959114 7.274708 0.000000 2.518765 4.828518 4.574331 5.626917 6.158015 4.628270 7.018161 4.027687 2.177492 3.468677 1.093037 3.942743 2.164968 3.429293 6.554647 6.533848 4.464055 4.433005 6.981398 6.957751 8.070292 4.366804 0.000000 4.656771 4.677665 2.662972 3.452562 7.585958 6.659739 9.046886 5.181426 3.443774 2.164977 3.944541 1.094276 3.497020 2.200774 7.504112 7.496178 6.997549 6.991699 9.352887 9.344659 9.758536 2.494023 5.036967 0.000000 4.516194 6.388748 2.672486 3.469007 8.353998 6.889321 9.381663 5.953588 3.454137 3.968096 2.168467 3.498622 1.093749 2.205977 8.627727 8.606231 6.804975 6.778062 9.391409 9.367834 10.392608 5.058368 2.516180 4.397644 0.000000 3.0965433 0.2316266 0.2163868 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= 155 156 156 156 156 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 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= 5671 NPrTT= 29247 LenC2= 4951 LenP2D= 16652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.63D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.123583950758 -645.964806258680 0.158777692079 -646.145712737943 -0.180906479264 -643.589268372511 2.556444365432 -646.402787824763 -2.813519452252 -646.409946817548 -0.007158992785 -646.455549429414 -0.045602611866 -646.458455186743 -0.002905757329 -646.458920706036 -0.000465519294 -646.459107636572 -0.000186930536 -646.459141679249 -0.000034042677 -646.459145134992 -0.000003455742 -646.459146608425 -0.000001473433 -646.459061248928 0.000085359497 -646.459061409235 -0.000000160308 -646.459061351765 0.000000057471 -646.459061442726 -0.000000090961 -646.459061448422 -0.000000005696 -646.459061448711 -0.000000000289 -646.459061448776 -0.000000000065 -646.459061448764 0.000000000012 -646.459061449 21 6.444223249769e+02 -3.115147864027e+03 1.012691658870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.66810784e+00 -1.23701410e-02 4.84417967e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.027534995 -0.000334792 0.012766815 0.023368073 0.000737038 -0.018797135 -0.163605675 -0.001801921 0.043421645 0.167447000 0.001976669 -0.044656408 0.000066234 0.000211905 -0.004395404 0.003466227 0.000894439 -0.010018276 -0.003406252 -0.000187607 0.000667128 -0.063567110 -0.000487165 0.000300522 -0.023986700 -0.000459507 0.014771027 0.019576409 0.023550470 -0.003269844 0.019836795 -0.023348476 -0.004841378 -0.001596604 0.032889134 0.001926976 -0.001355690 -0.032710614 -0.000236115 0.005278038 -0.000228407 -0.001404433 0.002331893 -0.003804062 -0.004258293 0.002692489 0.003997582 -0.003850336 -0.000870969 -0.003375149 0.008159459 -0.000787245 0.002460890 0.008564073 -0.003186637 -0.005381849 0.004201509 -0.002904811 0.005225088 0.004504127 -0.005073711 0.000185932 -0.003355123 -0.002902612 0.003751034 0.000758954 -0.002877648 -0.003820282 0.000502765 0.002231061 0.005410971 -0.000545866 0.002292450 -0.005351318 -0.000916389 0.167447000 0.030570866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -646.493991670332 -646.494245260604 -0.000253590273 -646.494235501318 0.000009759286 -646.494247534598 -0.000012033280 -646.494338105357 -0.000090570759 -646.494328688086 0.000009417271 -646.494338427942 -0.000009739856 -646.494338808815 -0.000000380874 -646.494338841055 -0.000000032240 -646.494338863686 -0.000000022631 -646.494338863972 -0.000000000286 -646.494338864034 -0.000000000062 -646.494338864051 -0.000000000017 -646.494338864 13 6.433816306553e+02 -3.069546747648e+03 9.906976581020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.974934 -18.930725 -14.357567 -14.332004 -10.188330 -10.174321 -10.167448 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85923 0.95370 0.90575 0.98961 1.21516 1.20861 0.15603 0.41038 0.43558 1.13256 0.85908 0.98507 0.85421 1.29752 1.05288 1.02216 0.39902 0.24229 0.30412 1.15956 0.83046 0.89969 0.54973 1.04130 0.96606 0.97925 -0.04952 0.31301 0.30784 1.16080 0.82913 0.99491 0.89027 0.97891 0.75896 0.83070 0.10581 0.14023 0.16146 1.17428 0.81433 0.72435 0.61609 0.83559 0.90064 0.92475 0.04046 0.13745 0.17466 1.17424 0.81415 0.72921 0.65872 0.83708 0.92090 0.93435 0.04464 0.16881 0.20436 1.17423 0.81439 0.72381 0.69415 0.87606 0.91321 0.92063 0.14740 0.20041 0.20291 1.17487 0.81368 0.82199 0.30847 0.85043 0.78646 0.72980 0.05890 0.08419 0.12541 1.17454 0.81397 0.78912 0.32387 0.79016 0.89703 0.81287 -0.06117 -0.01242 0.09117 1.17436 0.81410 0.75811 0.54769 0.92588 0.88468 0.81426 0.00413 0.13685 0.18132 1.17437 0.81406 0.75777 0.56850 0.91563 0.88876 0.81415 0.04340 0.16114 0.18490 1.17442 0.81401 0.76160 0.58862 0.93100 0.87124 0.79394 0.09493 0.12071 0.16489 1.17442 0.81407 0.76249 0.56165 0.94403 0.86042 0.79628 0.11425 0.10655 0.16391 1.17425 0.81421 0.76499 0.29687 0.73949 0.95176 0.93404 -0.03681 -0.11193 0.06881 0.51128 0.26100 0.51129 0.26181 0.49938 0.22799 0.49972 0.22822 0.50947 0.27491 0.50948 0.27507 0.50864 0.24684 0.49840 0.16276 0.50301 0.18896 0.50444 0.20455 0.50453 0.20157 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 N N C C C C C C C C C C H H H H H H H H H H H -0.266449 -0.148914 0.002617 0.148823 -0.342588 -0.486465 -0.667195 0.245791 0.380854 -0.241365 -0.322696 -0.315345 -0.298064 0.404321 0.227716 0.226906 0.272628 0.272064 0.215625 0.215444 0.244520 0.338833 0.308032 0.291003 0.293904 1.00000 2.44765308e+00 -4.73889469e-01 4.55074178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2213 -1.2045 1.1567 6.4415 -13.4266 -72.9799 -76.5139 1.4920 0.8125 -4.3002 40.8802 -18.6731 -22.2071 1.4920 0.8125 -4.3002 94.5658 -19.5095 1.5220 35.5981 -7.4736 6.3006 21.4878 -8.5690 5.0953 -17.4941 -4361.8504 -343.9085 -221.1023 33.3758 -52.0144 74.8584 72.1460 -106.3343 84.3110 -933.4695 -932.1648 -85.2164 0.5353 -31.5363 21.8964 0 -646.4943389 7.244E-9 1.166E-4 30.3934268,-13.8829853,-16.5104415,1.1092449,0.6040499,-3.1970768 C01[X(C10H11N2O2)] 2.857064 -0.5939449 0.4597764 @ 0.000187595 0.000025602 -0.000022284 0.000056838 -0.000116272 0.000124957 -0.000570826 0.000216943 -0.000000446 0.000594133 -0.000068473 -0.000033567 -0.000012495 -0.000010022 0.000033106 0.000063231 0.000060183 -0.000037223 -0.000011465 -0.000002683 -0.000003686 -0.000035216 0.000131033 -0.000189543 -0.000046331 0.000080704 -0.000036842 -0.000224919 -0.000138782 0.000090590 0.000113505 -0.000045036 0.000028012 0.000076874 -0.000100847 -0.000002409 -0.000060294 -0.000030152 -0.000046353 -0.000103806 -0.000058060 0.000035010 -0.000003246 -0.000006446 0.000020450 -0.000002199 -0.000025864 -0.000005768 0.000008707 -0.000006008 0.000035106 -0.000023403 -0.000013935 0.000006127 0.000015967 0.000024982 0.000005810 0.000014692 0.000011640 -0.000025584 0.000016591 -0.000014517 0.000009886 -0.000026771 0.000015107 0.000012097 -0.000031843 0.000039598 -0.000001186 0.000009462 -0.000007946 0.000018716 -0.000004782 0.000039250 -0.000014979 180.11919999999992 AuxInfo=1/0/N:7,5,6,12,13,10,11,14,9,8,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1/rA:25OO1N2N1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s1s2s6;s1;s9;s9;s10;s11;s3s12s13;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000131543 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 1 1 AuxInfo=1/0/N:7,5,6,12,13,10,11,14,9,8,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1/rA:25OO1N2N1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s1s2s6;s1;s9;s9;s10;s11;s3s12s13;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24860.inp" -scrdir="/scratch/" chk=000131543-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 000131543 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000598 0.000118 0.048001 0.016756 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.313253e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.9731636597 162 380 162 50 50 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 0 180.11919999999992 AuxInfo=1/0/N:7,5,6,12,13,10,11,14,9,8,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1/rA:25OO1N2N1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s1s2s6;s1;s9;s9;s10;s11;s3s12s13;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.390852 0.000000 5.535699 6.549979 0.000000 6.697361 7.655110 1.161883 0.000000 3.841556 2.964941 9.159022 10.308022 0.000000 2.428133 2.490221 7.917284 9.077891 1.545043 0.000000 4.972027 4.486069 10.455874 11.614974 1.542378 2.547069 0.000000 1.512899 1.228666 6.617800 7.768043 2.541607 1.499536 3.896541 0.000000 1.374580 2.946476 4.167761 5.329621 5.078003 3.757799 6.303237 2.568293 0.000000 2.504047 2.871143 3.679555 4.786605 5.595022 4.540318 6.994707 3.098556 1.435698 0.000000 2.347973 4.353803 3.668801 4.780298 6.185957 4.731304 7.243401 3.802768 1.433554 2.491779 0.000000 3.741015 4.219285 2.414001 3.458125 6.989573 5.913518 8.385752 4.489375 2.444669 1.394862 2.850478 0.000000 3.643776 5.350855 2.416847 3.464305 7.475327 6.064420 8.595887 5.008570 2.454980 2.874518 1.390663 2.509957 0.000000 4.167244 5.277009 1.369034 2.530911 7.809087 6.550022 9.090589 5.268034 2.798736 2.438683 2.423316 1.433407 1.435517 0.000000 4.167480 2.904022 9.237118 10.367413 1.105776 2.179222 2.184864 2.782616 5.286556 5.627609 6.477984 6.998471 7.704707 7.915873 0.000000 4.154367 2.914150 9.220574 10.350178 1.105877 2.178895 2.184579 2.781506 5.272724 5.618744 6.459222 6.987524 7.685417 7.899968 1.771802 0.000000 2.612637 3.168961 8.040620 9.195992 2.203871 1.109429 2.801669 2.121165 3.931737 4.867983 4.711760 6.185649 6.064474 6.682648 2.558783 3.109676 0.000000 2.592696 3.181349 8.023268 9.178245 2.204954 1.108970 2.800473 2.122039 3.914578 4.860116 4.686455 6.175547 6.040761 6.665419 3.110461 2.561714 1.759600 0.000000 5.125259 4.931751 10.615314 11.773769 2.203370 2.821681 1.105710 4.221982 6.470548 7.267569 7.298919 8.638308 8.664910 9.251547 2.553347 3.113148 2.622359 3.164836 0.000000 5.111465 4.936813 10.598008 11.755692 2.203309 2.818828 1.105735 4.219241 6.456282 7.258515 7.278646 8.627144 8.644248 9.235014 3.113341 2.554735 3.163801 2.618087 1.788672 0.000000 5.926962 5.101008 11.333304 12.485680 2.187949 3.507853 1.103382 4.718691 7.218914 7.782927 8.238374 9.177416 9.569202 9.977494 2.521705 2.519575 3.817253 3.815543 1.782053 1.782225 0.000000 2.802424 2.183970 4.567314 5.611103 5.113510 4.320335 6.600932 2.820992 2.199897 1.090309 3.480418 2.157944 3.964737 3.432723 5.034284 5.032014 4.785746 4.786293 6.962251 6.959115 7.274708 0.000000 2.518765 4.828518 4.574331 5.626917 6.158015 4.628269 7.018160 4.027687 2.177491 3.468677 1.093037 3.942743 2.164969 3.429293 6.554646 6.533848 4.464055 4.433005 6.981397 6.957751 8.070292 4.366803 0.000000 4.656771 4.677665 2.662972 3.452562 7.585958 6.659739 9.046886 5.181426 3.443774 2.164977 3.944541 1.094276 3.497020 2.200775 7.504111 7.496178 6.997549 6.991699 9.352887 9.344659 9.758536 2.494022 5.036968 0.000000 4.516194 6.388748 2.672486 3.469007 8.353998 6.889320 9.381662 5.953588 3.454136 3.968095 2.168466 3.498622 1.093750 2.205977 8.627727 8.606231 6.804975 6.778062 9.391408 9.367834 10.392608 5.058367 2.516180 4.397644 0.000000 C10H11N2O2(1+) 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 0 180.11919999999992 AuxInfo=1/0/N:7,5,6,12,13,10,11,14,9,8,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1/rA:25OO1N2N1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s1s2s6;s1;s9;s9;s10;s11;s3s12s13;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.0965440 0.2316267 0.2163868 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= 5671 NPrTT= 29247 LenC2= 4951 LenP2D= 16652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.63D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.164964457419 -645.994197011975 0.170767445444 -645.934176984207 0.060020027768 -643.486145742204 2.448031242002 -643.486245539598 -0.000099797393 -643.023577085145 0.462668454453 -640.732020240252 2.291556844893 -634.556465212262 6.175555027990 -645.983709175607 -11.427243963345 -645.262095765330 0.721613410277 -646.467983224885 -1.205887459555 -646.481462736235 -0.013479511349 -646.493297660051 -0.011834923816 -646.493834830553 -0.000537170502 -646.494159569839 -0.000324739286 -646.494172266866 -0.000012697027 -646.494198455519 -0.000026188653 -646.494257731695 -0.000059276176 -646.494332352388 -0.000074620693 -646.494345275914 -0.000012923525 -646.494345958403 -0.000000682489 -646.494346130088 -0.000000171686 -646.494346147378 -0.000000017290 -646.494346149132 -0.000000001754 -646.494346149279 -0.000000000147 -646.494346149293 -0.000000000013 -646.494346149 26 6.433816913290e+02 -3.069547048799e+03 9.906978476612e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339022. 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= 13203 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= 7.18D-15 1.28D-09 XBig12= 1.40D+03 3.17D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 1.07D+03 6.68D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 3.47D+00 2.54D-01. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 2.33D-03 1.27D-02. 52 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 3.25D-07 8.78D-05. 10 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 3.98D-11 9.99D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 7.81D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.56D-15 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.394 6.384 112.009 -0.398 -0.056 61.925 667.416 41.150 237.919 -1.727 -0.187 96.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT980.100S 2017-07-16T09:37:33.000+02:00 -18.97492 -18.93072 -14.35757 -14.33200 -10.18832 -10.17432 -10.16744 -10.11723 -10.11651 -10.09434 -10.09161 -10.04076 -10.00275 -9.97412 -1.25971 -1.17062 -1.11580 -1.01890 -0.93829 -0.88037 -0.85741 -0.81691 -0.76506 -0.75723 -0.71183 -0.68990 -0.65566 -0.65007 -0.63313 -0.60400 -0.59793 -0.59516 -0.57584 -0.57300 -0.56899 -0.55712 -0.54642 -0.53529 -0.50299 -0.50170 -0.47655 -0.47568 -0.46969 -0.44685 -0.42306 -0.41815 -0.40163 -0.40021 -0.38913 -0.38791 -0.31128 -0.30817 -0.22526 -0.21399 -0.18659 -0.10940 -0.09306 -0.08354 -0.05634 -0.03174 -0.02483 -0.01726 -0.00905 0.00095 0.01683 0.01810 0.03202 0.04537 0.04590 0.04933 0.07260 0.08385 0.08753 0.09115 0.09925 0.11195 0.12052 0.12098 0.12808 0.13132 0.13991 0.16103 0.16985 0.17284 0.17454 0.17938 0.18554 0.18644 0.19932 0.20527 0.21106 0.21223 0.22001 0.22397 0.24079 0.25244 0.25381 0.27090 0.27955 0.28731 0.29019 0.30299 0.31892 0.31966 0.33422 0.34042 0.37405 0.39783 0.41290 0.42460 0.43741 0.44806 0.46089 0.47563 0.50550 0.55730 0.57704 0.58030 0.58600 0.62664 0.67303 0.67672 0.73858 0.74189 0.74912 0.77380 0.78980 0.81932 0.83558 0.86100 0.87745 0.89726 0.93952 0.95028 1.00108 1.00395 1.01061 1.01176 1.05216 1.09463 1.10519 1.12961 1.17162 1.22793 1.26890 1.32637 1.51587 1.57891 22.07137 22.24826 22.32175 22.36757 22.40092 22.44180 22.50932 22.52428 22.55183 22.56427 31.04290 31.30303 41.35126 41.37646 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 N N C C C C C C C C C C H H H H H H H H H H H -0.266564 -0.149015 0.002625 0.148823 -0.342635 -0.486474 -0.667197 0.246011 0.381113 -0.241565 -0.322695 -0.315343 -0.298064 0.404295 0.227726 0.226914 0.272628 0.272067 0.215629 0.215445 0.244519 0.338818 0.308042 0.290999 0.293897 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.266564 -0.149015 0.002625 0.148823 0.112006 0.058221 0.008396 0.246011 0.381113 0.097253 -0.014653 -0.024344 -0.004167 0.404295 1.00000 -2.88802993e+00 6.21811482e-01 4.85553127e-04 2.70394052e+02 6.38364740e+00 1.12009369e+02 -3.97772707e-01 -5.63943173e-02 6.19252901e+01 -3.4779 0.0007 0.0009 0.0011 3.8875 10.2423 28.3978 45.2532 58.1687 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 28.2440 44.7837 57.5991 71.8912 87.8614 132.7427 145.7177 207.9882 223.2020 245.9135 261.5336 319.1296 354.1503 392.8268 459.4220 468.5732 511.8171 536.1732 541.1205 609.7076 671.6525 685.8644 713.2361 735.3313 759.8154 814.1585 827.2737 857.9406 863.5902 899.7703 977.6932 979.7966 989.7386 992.5847 1055.4957 1102.1926 1111.8194 1129.4088 1168.8680 1195.9785 1216.6399 1254.4666 1286.4470 1287.1566 1304.3006 1353.8540 1363.3282 1403.0332 1419.0844 1459.0709 1471.1229 1473.8163 1480.6949 1484.9377 1510.4906 1596.1222 1735.6871 2089.9404 2981.8012 2985.8745 3007.9037 3023.7261 3057.9970 3085.5898 3094.9385 3172.4383 3173.7941 3192.0872 3210.7503 5.6623 3.4134 2.1805 4.8732 3.2336 5.8653 6.9320 5.9907 1.0821 4.8859 7.0205 7.2943 3.4143 3.0314 8.4344 4.3018 2.7828 4.1905 7.8313 8.2328 7.6056 6.8302 3.8365 1.1807 7.3651 1.2595 6.3463 1.5939 1.3334 2.1226 1.3289 2.9341 3.2384 1.3146 2.8568 1.5463 2.2619 1.3403 1.7174 2.3921 1.3240 2.5558 1.2097 1.3228 1.3200 1.5514 3.6963 1.2035 1.0803 2.2588 5.3767 1.0517 1.0408 1.0827 6.6215 6.0516 10.8075 13.8580 1.0613 1.0372 1.0603 1.0967 1.1016 1.1022 1.0988 1.0933 1.0904 1.0993 1.0960 0.0027 0.0040 0.0043 0.0148 0.0147 0.0609 0.0867 0.1527 0.0318 0.1741 0.2829 0.4377 0.2523 0.2756 1.0489 0.5565 0.4295 0.7098 1.3510 1.8032 2.0215 1.8931 1.1499 0.3762 2.5052 0.4919 2.5590 0.6912 0.5859 1.0124 0.7484 1.6596 1.8690 0.7631 1.8752 1.1068 1.6474 1.0073 1.3825 2.0159 1.1547 2.3697 1.1796 1.2912 1.3231 1.6754 4.0478 1.3958 1.2818 2.8333 6.8559 1.3460 1.3445 1.4066 8.9011 9.0835 19.1832 35.6631 5.5595 5.4480 5.6522 5.9077 6.0693 6.1828 6.2012 6.4827 6.4714 6.5993 6.6571 1.0698 1.2190 0.0182 0.1453 0.9191 4.0048 2.9239 0.3565 0.1072 25.4903 1.8919 0.2361 5.1180 0.0171 20.3418 4.5369 0.5955 17.2764 1.3799 45.4226 109.1619 24.0063 0.9338 16.2060 357.1463 0.7988 210.8300 101.9991 0.3191 198.6336 0.1030 120.8063 406.8136 0.5613 17.1246 1.9951 79.8593 20.0335 202.2795 1.8499 0.0905 358.2427 5.0660 8.2472 5.1759 21.9170 6.8764 8.0821 55.7711 74.4624 44.3082 3.4978 17.3819 17.8431 14.4509 472.7185 130.4766 527.3953 40.7618 22.9412 14.8979 0.0645 0.0821 53.2767 26.4116 3.0890 1.6762 5.1878 21.2467 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.28 0.00 0.00 -0.14 0.00 0.00 -0.23 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.00 -0.32 0.00 0.00 0.16 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.04 -0.11 0.02 -0.18 0.12 -0.02 -0.18 -0.11 0.03 0.04 0.11 -0.03 0.04 -0.13 0.03 -0.31 0.13 -0.03 -0.30 0.01 0.00 -0.47 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 0.19 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.22 0.00 0.00 0.07 0.00 0.00 -0.19 0.00 0.00 0.11 0.00 0.00 -0.01 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