Gaussian 09 GINC-KIMIK2158 CBGUSER 000164720 EM64L-G09RevD.01 4-Sep-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 184.10459999999995 0 1 AuxInfo=1/0/N:13,12,9,10,7,8,6,5,14,11,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s1;s12;s3s4s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16769.inp" -scrdir="/scratch/" chk=000164720.chk nprocshared=12 mem=21GB #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 000164720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 12 12 12 13 13 13 11 12 11 14 24 14 7 8 11 9 10 14 9 15 10 16 17 18 13 19 20 21 22 23 1.3682 1.4317 1.2384 1.3615 0.9809 1.2355 1.3949 1.395 1.4541 1.3948 1.3949 1.454 1.3949 1.0864 1.395 1.0868 1.0869 1.0864 1.5138 1.0955 1.0955 1.0936 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 11 14 7 7 8 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 1 1 2 1 1 1 13 13 19 12 12 12 21 21 22 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 24 8 11 11 10 14 14 9 15 15 10 16 16 7 17 17 8 18 18 2 5 5 13 19 20 19 20 20 21 22 23 22 23 23 4 6 6 116.8809 111.8423 119.9947 120.0134 119.9919 120.0084 119.9904 120.0012 120.0095 122.5421 117.4485 119.9926 121.1502 118.8571 119.9951 121.1075 118.8973 119.9997 122.42 117.5803 123.9647 111.5882 124.4471 109.0118 109.374 109.3753 109.8405 109.8392 109.3846 110.9576 110.593 110.5948 108.8535 108.8616 106.8669 122.0685 112.493 125.4384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 24 24 8 8 11 11 7 7 11 11 7 7 8 8 10 10 14 14 9 9 14 14 9 9 10 10 5 5 15 15 5 5 16 16 1 1 1 19 19 19 20 20 20 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 12 12 12 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 2 5 13 19 20 4 6 9 15 9 15 10 16 10 16 1 2 1 2 7 17 7 17 8 18 8 18 3 4 3 4 6 17 6 17 6 18 6 18 21 22 23 21 22 23 21 22 23 -0.0036 -179.9451 179.9988 -59.889 59.8874 -0.0231 -179.968 0.0047 179.9885 -179.9399 0.0439 0.0 -179.9872 179.9446 -0.0426 -0.0632 179.9957 179.9922 0.051 0.0095 179.9932 -179.9626 0.0211 -0.0047 179.9943 179.9674 -0.0336 179.9436 0.0009 -0.0285 -179.9712 -0.0095 -179.9936 -179.994 0.0218 0.0 -179.9991 179.9875 -0.0116 -179.9992 -59.0969 59.0872 60.1768 -178.9209 -60.7368 -60.1743 60.728 178.912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4882 LenP2D= 16575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.43D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00584 0.01273 0.01373 0.01375 0.01625 0.01896 0.01937 0.02112 0.02153 0.02155 0.02155 0.02155 0.02156 0.02157 0.02157 0.02201 0.04732 0.05451 0.05606 0.05829 0.05925 0.10541 0.13405 0.13575 0.15724 0.16000 0.16000 0.16000 0.16003 0.16073 0.16393 0.20533 0.21986 0.22465 0.22982 0.23384 0.24811 0.25000 0.25000 0.25042 0.25151 0.27946 0.30580 0.32046 0.34183 0.34192 0.34243 0.34400 0.34519 0.35176 0.35200 0.35228 0.35471 0.37745 0.41076 0.42262 0.42637 0.45368 0.46471 0.46488 0.49764 0.50854 0.51521 0.52381 0.86236 0.88139 RFO step: Lambda=-7.04510262D-07. 1 2 0.00067087 0.00000036 0.00000107 0.00000103 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 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 2.63711 2.82637 2.37434 2.65258 1.87975 2.37087 2.68288 2.68201 2.82544 2.68279 2.68228 2.81364 2.65762 2.06521 2.65795 2.06834 2.06842 2.06541 2.88084 2.08825 2.08825 2.08848 2.08492 2.08492 2.02128 1.89845 2.09581 2.13007 2.05731 2.09730 2.05925 2.12664 2.09136 2.07973 2.11210 2.09684 2.06861 2.11774 2.09520 2.07071 2.11727 2.08988 2.08103 2.11228 2.14637 1.95680 2.18002 1.86479 1.88768 1.88768 1.96740 1.96740 1.88589 1.91362 1.93764 1.93764 1.88980 1.88980 1.89405 2.12301 1.96459 2.19559 0.00033 3.14126 3.14158 -1.01922 1.01920 0.00018 3.14139 -0.00001 3.14159 3.14158 -0.00001 0.00002 -3.14158 -3.14158 0.00001 0.00031 3.14122 -3.14129 -0.00038 0.00001 -3.14159 -3.14158 0.00000 -0.00001 -3.14159 3.14158 0.00001 -3.14141 -0.00023 0.00018 3.14136 0.00000 -3.14158 3.14158 0.00000 0.00000 3.14158 -3.14159 -0.00001 3.14159 -1.05426 1.05426 1.07040 -3.12545 -1.01693 -1.07041 1.01693 3.12545 -0.00018 0.00007 0.00012 0.00000 -0.00005 0.00005 0.00005 0.00000 0.00009 0.00003 0.00007 0.00011 0.00014 0.00004 0.00013 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00002 0.00006 0.00006 0.00001 0.00008 -0.00011 0.00001 0.00009 -0.00013 0.00009 0.00005 0.00005 0.00010 -0.00016 0.00006 0.00008 -0.00013 0.00006 0.00008 -0.00014 0.00006 0.00009 -0.00015 0.00006 -0.00002 -0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00005 0.00001 -0.00006 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00016 -0.00053 -0.00004 -0.00031 -0.00032 -0.00004 0.00012 -0.00006 -0.00007 -0.00006 0.00013 -0.00008 0.00029 0.00000 0.00028 0.00000 0.00001 -0.00003 0.00017 -0.00003 -0.00003 -0.00016 0.00011 0.00011 0.00041 0.00002 -0.00027 -0.00003 0.00030 -0.00028 0.00026 0.00002 0.00019 0.00054 -0.00074 0.00007 0.00037 -0.00045 0.00008 0.00036 -0.00045 0.00020 0.00048 -0.00068 0.00028 -0.00003 -0.00025 -0.00013 0.00013 0.00014 -0.00019 -0.00019 0.00026 -0.00008 0.00026 0.00026 0.00002 0.00003 -0.00049 0.00040 -0.00015 -0.00025 -0.00021 0.00022 0.00000 -0.00023 0.00023 -0.00019 0.00021 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00023 0.00022 -0.00021 0.00024 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00021 0.00020 -0.00020 0.00021 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00014 -0.00014 0.00003 0.00017 -0.00011 -0.00003 0.00011 -0.00017 -0.00032 0.00060 0.00013 0.00020 0.00015 0.00003 -0.00008 -0.00002 0.00022 0.00004 -0.00002 0.00029 0.00005 0.00009 0.00003 0.00005 0.00005 0.00009 -0.00010 0.00002 0.00002 0.00020 0.00008 0.00008 -0.00033 0.00065 -0.00027 0.00004 0.00023 -0.00036 0.00021 0.00015 0.00007 0.00038 -0.00046 0.00020 0.00034 -0.00054 0.00024 0.00034 -0.00058 0.00012 0.00034 -0.00046 -0.00001 -0.00006 0.00007 0.00009 0.00002 0.00002 -0.00019 -0.00019 0.00025 0.00030 -0.00023 -0.00023 0.00014 0.00014 -0.00011 -0.00020 0.00022 -0.00002 -0.00021 0.00020 0.00000 -0.00016 0.00016 0.00016 -0.00017 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00020 0.00023 -0.00020 0.00022 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00018 -0.00017 0.00018 -0.00017 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00023 -0.00022 0.00002 0.00025 -0.00020 -0.00002 0.00020 -0.00025 -0.00048 0.00006 0.00009 -0.00011 -0.00017 -0.00001 0.00004 -0.00009 0.00015 -0.00002 0.00011 0.00022 0.00034 0.00010 0.00031 0.00005 0.00006 0.00007 0.00008 -0.00001 -0.00001 0.00004 0.00019 0.00019 0.00008 0.00066 -0.00054 0.00001 0.00053 -0.00064 0.00047 0.00017 0.00026 0.00093 -0.00119 0.00027 0.00071 -0.00099 0.00032 0.00070 -0.00102 0.00033 0.00082 -0.00114 0.00027 -0.00009 -0.00018 -0.00004 0.00015 0.00016 -0.00038 -0.00038 0.00052 0.00022 0.00003 0.00003 0.00016 0.00016 -0.00061 0.00019 0.00007 -0.00026 -0.00043 0.00043 0.00000 -0.00039 0.00039 -0.00003 0.00003 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00042 0.00045 -0.00042 0.00046 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00036 -0.00037 0.00005 0.00042 -0.00031 -0.00005 0.00031 -0.00042 2.63664 2.82644 2.37443 2.65248 1.87958 2.37085 2.68292 2.68192 2.82559 2.68278 2.68239 2.81386 2.65796 2.06531 2.65826 2.06839 2.06848 2.06548 2.88092 2.08824 2.08824 2.08852 2.08511 2.08511 2.02136 1.89911 2.09526 2.13008 2.05784 2.09665 2.05972 2.12681 2.09162 2.08066 2.11091 2.09711 2.06932 2.11675 2.09552 2.07142 2.11625 2.09020 2.08184 2.11114 2.14664 1.95671 2.17984 1.86475 1.88783 1.88783 1.96702 1.96702 1.88640 1.91384 1.93767 1.93767 1.88996 1.88996 1.89344 2.12320 1.96466 2.19532 -0.00009 -3.14150 3.14158 -1.01961 1.01959 0.00016 3.14142 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14158 0.00000 -0.00012 -3.14152 3.14148 0.00008 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 0.00000 -3.14144 -0.00019 0.00016 3.14141 -0.00001 3.14159 3.14159 0.00000 0.00001 3.14159 -3.14159 -0.00001 3.14159 -1.05390 1.05389 1.07046 -3.12503 -1.01724 -1.07046 1.01723 3.12503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000056 0.002614 0.000671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.034788e-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 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 12 12 12 13 13 13 11 12 11 14 24 14 7 8 11 9 10 14 9 15 10 16 17 18 13 19 20 21 22 23 1.3955 1.4957 1.2564 1.4037 0.9947 1.2546 1.4197 1.4193 1.4952 1.4197 1.4194 1.4889 1.4064 1.0929 1.4065 1.0945 1.0946 1.093 1.5245 1.1051 1.1051 1.1052 1.1033 1.1033 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 11 14 7 7 8 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 1 1 2 1 1 1 13 13 19 12 12 12 21 21 22 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 24 8 11 11 10 14 14 9 15 15 10 16 16 7 17 17 8 18 18 2 5 5 13 19 20 19 20 20 21 22 23 22 23 23 4 6 6 115.8108 108.7729 120.0808 122.044 117.8751 120.1663 117.9864 121.8473 119.8259 119.1599 121.0142 120.1399 118.5225 121.3376 120.046 118.6432 121.3108 119.7411 119.2341 121.0248 122.9777 112.1164 124.9059 106.8448 108.156 108.1558 112.7235 112.7236 108.0533 109.6425 111.0184 111.0185 108.2774 108.2773 108.521 121.6395 112.5626 125.7979 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 12 11 11 11 24 24 8 8 11 11 7 7 11 11 7 7 8 8 10 10 14 14 9 9 14 14 9 9 10 10 5 5 15 15 5 5 16 16 1 1 1 19 19 19 20 20 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 11 11 12 12 12 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 2 5 13 19 20 4 6 9 15 9 15 10 16 10 16 1 2 1 2 7 17 7 17 8 18 8 18 3 4 3 4 6 17 6 17 6 18 6 18 21 22 23 21 22 23 21 22 0.019 -180.0191 179.9992 -58.3973 58.3957 0.0105 179.9884 -0.0008 -180.0003 -180.0009 -0.0004 0.0009 -179.9995 180.001 0.0006 0.0176 -180.0215 180.0174 -0.0216 0.0006 -179.9999 -179.9995 0.0 -0.0006 180.0002 179.9996 0.0003 -179.9898 -0.013 0.0101 179.9869 0.0001 180.0006 179.9995 0.0001 -0.0002 179.9991 -179.9998 -0.0005 179.9999 -60.4048 60.4047 61.3294 -179.0752 -58.2658 -61.3298 58.2655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 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0.01755 0.36297 -0.22524 -0.06147 0.11765 -0.03517 -0.15312 0.05721 0.32928 0.11769 -0.02237 0.04683 -0.01109 0.05564 0.01062 0.05498 -0.04032 -0.01984 -0.01650 0.02458 -0.00836 0.00272 -0.00424 -0.00125 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13229 0.85936 0.94518 0.88031 1.02984 1.17077 1.26030 0.18101 0.34025 0.46145 1.13249 0.85919 0.97372 0.85195 1.28601 1.09126 1.01254 0.40760 0.25080 0.37512 1.13227 0.85946 0.94898 0.87252 1.03225 1.18039 1.26854 0.23317 0.38749 0.51254 1.13249 0.85919 0.97342 0.84972 1.27366 1.10045 1.01726 0.40605 0.25684 0.37181 1.17429 0.81381 0.76137 0.42235 0.91094 0.94554 0.78800 -0.05168 -0.22311 0.22479 1.17429 0.81391 0.76183 0.39288 0.90491 0.94625 0.79599 -0.05576 -0.22347 0.22888 1.17435 0.81394 0.75414 0.55829 0.94763 0.94466 0.73725 0.06327 0.11668 0.21986 1.17435 0.81396 0.75378 0.55312 0.93071 0.96069 0.73736 0.04246 0.17140 0.21530 1.17436 0.81396 0.75388 0.55395 0.93119 0.95991 0.73630 0.04960 0.17093 0.21405 1.17436 0.81396 0.75416 0.55917 0.94890 0.94405 0.73536 0.06284 0.11243 0.21857 1.17450 0.81382 0.80534 0.18067 0.92189 0.82671 0.74817 0.06761 0.10140 0.16800 1.17433 0.81424 0.74979 0.57048 0.68624 0.94665 0.98723 0.01662 0.08049 0.19943 1.17418 0.81434 0.72676 0.67289 0.92202 0.87713 0.93902 0.19622 0.13266 0.22749 1.17453 0.81384 0.80872 0.17753 0.92338 0.82508 0.73996 0.14530 0.10342 0.17040 0.51435 0.20531 0.51393 0.20879 0.51416 0.20873 0.51434 0.20236 0.51751 0.25530 0.51749 0.25534 0.51155 0.26988 0.51262 0.25803 0.51260 0.25806 0.47584 0.13426 0.8834 0.3861 -0.0014 0.9641 -65.1049 -85.8445 -81.3895 16.5264 0.0037 0.0013 12.3414 -8.3982 -3.9432 16.5264 0.0037 0.0013 -22.9624 -3.6911 0.0076 -6.0675 -20.8502 -0.0641 -4.6841 -2.0193 0.0014 -0.0004 -3460.5106 -706.6601 -92.3371 244.4967 0.2609 21.9913 0.0111 0.0075 -0.0085 -975.7801 -729.7208 -136.3965 0.0117 -0.0088 -22.1531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,12,9,10,7,8,6,5,14,11,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s1;s12;s3s4s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331273 0.000000 7.377999 7.069442 0.000000 7.078052 7.514494 2.322069 0.000000 2.398750 2.442154 5.045734 5.127354 0.000000 5.039993 5.119477 2.406455 2.444629 2.823298 0.000000 2.775249 3.714208 4.854413 4.303969 1.419717 2.447988 0.000000 3.700504 2.886421 4.184455 4.886386 1.419257 2.444137 2.459625 0.000000 4.181584 4.885710 3.709182 2.898598 2.445309 1.419673 1.406355 2.830564 0.000000 4.847669 4.292258 2.777936 3.711377 2.448933 1.419403 2.837112 1.406527 2.460770 0.000000 1.395499 1.256445 6.494891 6.604316 1.495159 4.317761 2.550212 2.496812 3.830120 3.797332 0.000000 1.495652 2.746221 8.814043 8.573647 3.777788 6.508574 4.270396 4.943079 5.676738 6.200503 2.449881 0.000000 2.425377 4.236811 9.701296 9.121784 4.812184 7.315752 4.906252 6.124100 6.260734 7.256496 3.721588 1.524477 0.000000 6.484447 6.588847 1.403687 1.254608 4.311619 1.488917 3.791903 3.821849 2.493225 2.542018 5.806412 7.965763 8.698109 0.000000 2.409293 4.017984 5.837000 4.981038 2.173001 3.445780 1.092863 3.443515 2.180828 3.929811 2.763285 3.818762 4.148414 4.672769 0.000000 4.035407 2.540055 4.846974 5.858523 2.166974 3.446592 3.440626 1.094519 3.924727 2.185769 2.665374 5.039082 6.383522 4.723133 4.330630 0.000000 4.845050 5.859410 4.046516 2.559847 3.447379 2.168707 2.185367 3.924799 1.094562 3.442290 4.731028 6.312140 6.672698 2.666673 2.538275 5.019111 0.000000 5.829554 4.965776 2.409036 4.010196 3.446528 2.173613 3.929926 2.181184 3.445022 1.092968 4.676916 7.119305 8.252544 2.756427 5.022695 2.539091 4.332985 0.000000 2.118526 2.682766 9.071552 8.983567 4.085525 6.841534 4.742929 5.102360 6.123053 6.407223 2.699817 1.105054 2.201514 8.307958 4.410531 5.056925 6.821249 7.258042 0.000000 2.118523 2.682974 9.072008 8.983963 4.085717 6.841871 4.743107 5.102658 6.123314 6.407577 2.699801 1.105054 2.201516 8.308327 4.410595 5.057215 6.821489 7.258430 1.788619 0.000000 3.396846 4.874642 10.748244 10.221610 5.794291 8.376133 5.986781 7.049266 7.353022 8.242860 4.580750 2.162903 1.105178 9.775860 5.252058 7.199613 7.777841 9.207979 2.549497 2.549502 0.000000 2.681989 4.663344 9.621433 8.898402 4.911860 7.232637 4.819142 6.260510 6.104580 7.298181 4.003811 2.178945 1.103292 8.558389 3.978510 6.621420 6.417917 8.321399 3.115683 2.550292 1.789828 0.000000 2.681989 4.663223 9.620998 8.897996 4.911697 7.232313 4.818963 6.260264 6.104313 7.297865 4.003819 2.178946 1.103293 8.558025 3.978435 6.621195 6.417657 8.321056 2.550292 3.115684 1.789827 1.791044 0.000000 8.289487 8.058214 0.994723 2.385288 5.990939 3.261109 5.687711 5.175150 4.445162 3.769089 7.455474 9.742654 10.575853 1.964308 6.616632 5.838081 4.589158 3.371823 10.017147 10.017641 11.637128 10.461288 10.460810 0.000000 1.9877381 0.2751580 0.2424487 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= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4850 LenP2D= 16378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.33D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.822649220344 -686.734153228620 0.088495991724 -687.008241284948 -0.274088056328 -687.049505344252 -0.041264059303 -687.124649990299 -0.075144646048 -687.129309397817 -0.004659407517 -687.129518902970 -0.000209505153 -687.129596134038 -0.000077231068 -687.129609352589 -0.000013218551 -687.129654826913 -0.000045474324 -687.129654755620 0.000000071293 -687.129654960557 -0.000000204938 -687.129654986714 -0.000000026156 -687.129655004783 -0.000000018069 -687.129655005569 -0.000000000786 -687.129655005615 -0.000000000045 -687.129655005630 -0.000000000016 -687.129655005619 0.000000000012 -687.129655006 18 6.848757243823e+02 -3.273532230331e+03 1.068575091300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138478. IVT= 98278 IEndB= 98278 NGot= 2818572288 MDV= 2735520371 LenX= 2735520371 LenY= 2735494330 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47570430e-01 1.51918811e-01 -5.55926391e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011205331 0.018497871 0.000029049 0.014748839 -0.024614696 0.000044728 -0.008134479 -0.029058005 0.000012119 -0.013347685 0.030333904 0.000038300 0.000011147 0.004911185 0.000092863 -0.001819946 -0.004676851 0.000015452 -0.007876174 0.018907358 0.000020879 -0.005892515 -0.012491454 0.000006128 0.005606893 0.013174554 -0.000027121 0.006619032 -0.018523584 -0.000010708 -0.002622540 -0.001007929 -0.000149995 0.027904046 -0.000503862 -0.000015081 -0.006790192 0.006940983 0.000013745 0.002806821 0.004060403 -0.000070098 0.007132077 -0.001342633 -0.000005275 0.006109437 -0.003236370 -0.000002523 -0.005980293 0.003342333 0.000007200 -0.007165106 0.001029773 -0.000002483 0.001601396 -0.007382825 0.003453293 0.001583425 -0.007369746 -0.003431774 0.006174716 -0.001462982 0.000005774 0.000048425 0.003074279 -0.005983860 0.000069052 0.003056855 0.005961804 -0.009581045 0.004341440 -0.000002416 0.030333904 0.009155635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.141580990548 -687.141714160552 -0.000133170004 -687.141714592534 -0.000000431982 -687.141791670125 -0.000077077591 -687.141789513140 0.000002156985 -687.141791982701 -0.000002469561 -687.141792030050 -0.000000047349 -687.141792047928 -0.000000017878 -687.141792048460 -0.000000000532 -687.141792048564 -0.000000000104 -687.141792048594 -0.000000000030 -687.141792049 11 6.839424343182e+02 -3.241747805695e+03 1.053304145555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138478. IVT= 98278 IEndB= 98278 NGot= 2818572288 MDV= 2735520371 LenX= 2735520371 LenY= 2735494330 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818559 -18.812637 -18.773687 -18.766305 -10.046829 -10.036393 -9.963384 -9.945161 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0.735794 0.773972 0.781271 0.814420 0.829190 0.834710 0.844882 0.856183 0.859232 0.914932 0.930187 0.947722 0.959378 0.974580 0.995998 1.038504 1.047186 1.058332 1.073381 1.079380 1.089584 1.140074 1.192501 1.234388 1.261141 1.278470 1.365494 1.461698 1.569330 1.661490 1.711190 1.752239 22.238797 22.442206 22.484541 22.500427 22.555978 22.599180 22.612786 22.644676 22.717629 22.761305 41.451089 41.507478 41.533844 41.548836 29.116185 29.115633 29.117140 29.117092 15.956776 15.956106 15.959718 15.954145 15.953785 15.954088 15.954410 15.954218 15.954192 15.956539 2.507262 2.482033 2.848793 2.808509 1.525857 1.649057 1.573759 1.633821 1.698511 1.738650 1.528091 1.700821 1.574472 1.404166 1.714534 1.141973 1.831246 1.857213 1.862744 1.475268 1.920755 1.335555 1.300033 1.641692 1.261921 1.848308 1.174986 1.900047 1.279294 1.546815 2.026539 2.360766 2.172895 1.434567 1.269369 2.461565 2.459305 1.859126 1.411316 2.206098 2.094147 1.605987 2.220905 1.220331 1.222152 1.872936 1.144000 1.868995 1.515602 1.741291 1.530474 1.123716 1.765941 1.580702 1.248853 1.187720 1.482000 1.516818 2.189623 1.595054 1.588739 1.114863 1.201080 1.442379 1.604125 1.484049 1.565986 1.205864 1.777064 1.775678 1.324106 1.438958 2.217203 1.300815 2.042721 1.919732 2.078022 1.554573 2.187955 1.776961 1.966995 2.373477 1.472393 2.466124 1.463642 2.514430 2.626601 1.541522 2.024727 2.209138 2.924662 2.465024 3.332829 2.500118 2.690448 2.251798 2.023096 2.744251 2.207741 2.681317 2.443459 2.490936 2.635934 3.041936 2.532551 2.723514 2.569035 2.868969 3.002005 2.913931 2.899636 2.953155 2.986175 2.970455 2.759451 2.926437 2.859145 2.462456 2.645092 2.651279 2.977302 2.951524 2.665482 2.976279 2.678418 2.863237 2.851071 2.964291 4.833681 5.057052 5.189448 5.380498 57.412467 57.409971 57.405396 57.401516 57.407280 57.396966 57.385072 57.387805 57.398962 57.381498 105.853853 105.849197 105.841463 105.840227 6.839424343182D+02 PT841.600S Mon Sep 4 14:54:16 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 O O O O C C C C C C C C C C H H H H H H H H H H -0.260743 -0.240677 -0.427625 -0.240907 0.233694 0.260295 -0.330068 -0.353134 -0.358122 -0.323793 0.191870 -0.225506 -0.682690 0.117840 0.280345 0.277279 0.277108 0.283308 0.227187 0.227162 0.218575 0.229357 0.229343 0.389900 0.00000 -10.03639 -9.96338 -9.94516 -9.94416 -9.93015 -9.92997 -9.92930 -9.92839 -9.90183 -1.02385 -1.01344 -0.94309 -0.93558 -0.80616 -0.73369 -0.70606 -0.69866 -0.63592 -0.58789 -0.57588 -0.54815 -0.51839 -0.49282 -0.47481 -0.44246 -0.42811 -0.41962 -0.41332 -0.40827 -0.39858 -0.39461 -0.38812 -0.37456 -0.35780 -0.35259 -0.34130 -0.34040 -0.32345 -0.32119 -0.30669 -0.28422 -0.26427 -0.25138 -0.24906 -0.24279 -0.23571 -0.11629 -0.05794 -0.05260 0.01868 0.03203 0.04766 0.08253 0.09027 0.10069 0.10084 0.13254 0.14215 0.14566 0.14719 0.15721 0.16023 0.16937 0.18216 0.18335 0.18695 0.19006 0.21410 0.21865 0.23353 0.23538 0.25131 0.26454 0.26749 0.27162 0.28407 0.29157 0.29703 0.31497 0.31653 0.32817 0.34301 0.34862 0.34926 0.36219 0.37428 0.37556 0.37838 0.39203 0.40122 0.41455 0.42156 0.44734 0.44850 0.46035 0.47037 0.49578 0.49762 0.50980 0.54002 0.58065 0.60868 0.61574 0.64285 0.64632 0.64940 0.68932 0.69757 0.71466 0.73579 0.77397 0.78127 0.81442 0.82919 0.83471 0.84488 0.85618 0.85923 0.91493 0.93019 0.94772 0.95938 0.97458 0.99600 1.03850 1.04719 1.05833 1.07338 1.07938 1.08958 1.14007 1.19250 1.23439 1.26114 1.27847 1.36549 1.46170 1.56933 1.66149 1.71119 1.75224 22.23880 22.44221 22.48454 22.50043 22.55598 22.59918 22.61279 22.64468 22.71763 22.76131 41.45109 41.50748 41.53384 41.54884 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81856 -18.81264 -18.77369 -18.76630 -10.04683 -10.03639 -9.96338 -9.94516 -9.94416 -9.93015 -9.92997 -9.92930 -9.92839 -9.90183 -1.02385 -1.01344 -0.94309 -0.93558 -0.80616 -0.73369 -0.70606 -0.69866 -0.63592 -0.58789 -0.57588 -0.54815 -0.51839 -0.49282 -0.47481 -0.44246 -0.42811 -0.41962 -0.41332 -0.40827 -0.39858 -0.39461 -0.38812 -0.37456 -0.35780 -0.35259 -0.34130 -0.34040 -0.32345 -0.32119 -0.30669 -0.28422 -0.26427 -0.25138 -0.24906 -0.24279 -0.23571 -0.11629 -0.05794 -0.05260 0.01868 0.03203 0.04766 0.08253 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13240 0.85927 0.95037 0.90261 1.00491 1.15510 1.25392 0.20550 0.35110 0.46979 1.13253 0.85915 0.97573 0.85932 1.27563 1.08317 1.01511 0.40973 0.25779 0.38222 1.13236 0.85938 0.95284 0.89233 1.01784 1.15944 1.26844 0.24077 0.39477 0.51917 1.13254 0.85915 0.97660 0.85742 1.26528 1.08860 1.01820 0.40724 0.26197 0.37740 1.17437 0.81389 0.75750 0.46978 0.88902 0.93327 0.77806 -0.06063 -0.22397 0.23117 1.17436 0.81398 0.75836 0.43767 0.88441 0.93429 0.78798 -0.06766 -0.22357 0.23553 1.17439 0.81398 0.75384 0.57122 0.93969 0.93376 0.73511 0.06990 0.11364 0.22291 1.17439 0.81399 0.75406 0.56768 0.92243 0.95225 0.73294 0.04003 0.16066 0.22032 1.17440 0.81399 0.75427 0.56796 0.92298 0.95097 0.73205 0.04763 0.15921 0.21909 1.17440 0.81399 0.75418 0.57195 0.94131 0.93339 0.73242 0.06815 0.10975 0.22101 1.17460 0.81386 0.80398 0.23407 0.90304 0.81617 0.73356 0.06177 0.09406 0.17434 1.17444 0.81421 0.75115 0.60002 0.65532 0.93775 0.97987 0.02804 0.08276 0.19902 1.17421 0.81436 0.72595 0.68324 0.91463 0.87054 0.93646 0.19311 0.13117 0.22923 1.17464 0.81386 0.80738 0.23525 0.90516 0.81074 0.72413 0.13955 0.09646 0.17736 0.51091 0.21263 0.50938 0.21495 0.50971 0.21554 0.51080 0.20962 0.51261 0.25530 0.51261 0.25531 0.50703 0.27811 0.50866 0.26044 0.50866 0.26044 0.47164 0.14096 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 O O O O C C C C C C C C C C H H H H H H H H H H -0.284977 -0.250393 -0.437342 -0.244398 0.237541 0.264654 -0.328436 -0.338750 -0.342567 -0.320544 0.190562 -0.222586 -0.672915 0.115476 0.276461 0.275670 0.274743 0.279579 0.232084 0.232077 0.214864 0.230898 0.230899 0.387399 0.00000 4.88466753e-01 1.88884426e-01 3.81644955e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2416 0.4801 0.0000 1.3311 -64.2626 -85.8350 -82.0133 15.4063 -0.0016 -0.0011 13.1077 -8.4647 -4.6430 15.4063 -0.0016 -0.0011 -5.3176 -3.9410 0.0544 -2.9925 -18.3523 0.0328 -2.6536 -2.1634 0.0164 0.0031 -3607.5903 -711.5564 -93.7760 231.9132 -0.0132 9.6764 -0.0205 0.0839 -0.0103 -1012.8208 -768.1920 -137.5984 -0.0243 0.0388 -24.5034 0 -687.141792 9.895E-9 8.064E-5 9.7452485,-6.2932797,-3.4519688,11.454227,-0.0011743,-0.0008128 C01 [X(C10H10O4)] 0.4884668 0.1888844 0.0000038 @ -0.000188171 -0.000110115 -0.000022822 0.000010669 -0.000129033 -0.000030748 -0.000055268 0.000067809 -0.000013184 0.000021460 0.000065183 -0.000018067 -0.000004024 -0.000093410 -0.000022500 -0.000038725 0.000093571 -0.000013978 0.000174480 -0.000101175 -0.000002135 0.000166195 0.000075366 -0.000001620 -0.000154604 -0.000063590 0.000000021 -0.000124642 0.000084345 -0.000000792 0.000199809 0.000269181 0.000079764 0.000012762 -0.000113943 -0.000000761 0.000084733 -0.000101664 -0.000000327 -0.000119477 -0.000080083 0.000047205 -0.000068828 0.000110144 -0.000000009 -0.000089056 -0.000059584 0.000000047 0.000089992 0.000064653 0.000000282 0.000066830 -0.000094540 0.000000455 0.000012529 0.000029260 0.000028678 0.000014604 0.000029540 -0.000028618 0.000024818 -0.000007250 0.000000046 -0.000037978 0.000056805 -0.000025948 -0.000038171 0.000056425 0.000025719 0.000040065 -0.000047896 -0.000000707 184.10459999999995 AuxInfo=1/0/N:13,12,9,10,7,8,6,5,14,11,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s1;s12;s3s4s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000164720 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,12,9,10,7,8,6,5,14,11,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s1;s12;s3s4s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19051.inp" -scrdir="/scratch/" chk=000164720-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 000164720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000275 0.000089 0.004837 0.001401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.3594276589 160 376 160 51 51 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 24 24 24 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 0 184.10459999999995 AuxInfo=1/0/N:13,12,9,10,7,8,6,5,14,11,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s1;s12;s3s4s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331274 0.000000 7.377999 7.069441 0.000000 7.078051 7.514494 2.322069 0.000000 2.398750 2.442154 5.045733 5.127353 0.000000 5.039992 5.119477 2.406455 2.444629 2.823298 0.000000 2.775249 3.714208 4.854413 4.303969 1.419717 2.447988 0.000000 3.700504 2.886421 4.184454 4.886386 1.419257 2.444137 2.459625 0.000000 4.181584 4.885710 3.709182 2.898598 2.445309 1.419673 1.406354 2.830564 0.000000 4.847669 4.292258 2.777935 3.711377 2.448933 1.419403 2.837112 1.406527 2.460770 0.000000 1.395500 1.256445 6.494890 6.604315 1.495158 4.317761 2.550212 2.496812 3.830120 3.797331 0.000000 1.495653 2.746222 8.814042 8.573646 3.777787 6.508573 4.270396 4.943079 5.676738 6.200503 2.449881 0.000000 2.425378 4.236812 9.701296 9.121784 4.812184 7.315752 4.906252 6.124100 6.260734 7.256495 3.721589 1.524477 0.000000 6.484447 6.588847 1.403687 1.254608 4.311619 1.488917 3.791903 3.821849 2.493225 2.542017 5.806412 7.965763 8.698109 0.000000 2.409293 4.017985 5.837000 4.981039 2.173001 3.445780 1.092863 3.443516 2.180829 3.929811 2.763285 3.818762 4.148414 4.672769 0.000000 4.035407 2.540054 4.846974 5.858523 2.166974 3.446592 3.440626 1.094519 3.924727 2.185770 2.665373 5.039082 6.383522 4.723133 4.330630 0.000000 4.845050 5.859410 4.046517 2.559848 3.447379 2.168708 2.185367 3.924799 1.094562 3.442290 4.731027 6.312140 6.672698 2.666673 2.538275 5.019111 0.000000 5.829554 4.965776 2.409035 4.010196 3.446528 2.173613 3.929927 2.181184 3.445023 1.092969 4.676915 7.119305 8.252544 2.756427 5.022695 2.539092 4.332985 0.000000 2.118526 2.682766 9.071552 8.983567 4.085525 6.841534 4.742929 5.102361 6.123053 6.407223 2.699817 1.105054 2.201515 8.307958 4.410531 5.056924 6.821249 7.258042 0.000000 2.118523 2.682975 9.072008 8.983963 4.085718 6.841871 4.743107 5.102658 6.123314 6.407578 2.699802 1.105054 2.201515 8.308327 4.410594 5.057215 6.821489 7.258430 1.788619 0.000000 3.396846 4.874643 10.748244 10.221611 5.794292 8.376133 5.986781 7.049267 7.353022 8.242861 4.580751 2.162904 1.105178 9.775860 5.252058 7.199613 7.777841 9.207979 2.549498 2.549501 0.000000 2.681989 4.663345 9.621433 8.898401 4.911860 7.232636 4.819142 6.260510 6.104579 7.298180 4.003812 2.178945 1.103292 8.558388 3.978509 6.621420 6.417917 8.321399 3.115683 2.550292 1.789828 0.000000 2.681989 4.663223 9.620998 8.897996 4.911697 7.232313 4.818963 6.260264 6.104314 7.297865 4.003820 2.178946 1.103293 8.558025 3.978435 6.621195 6.417656 8.321056 2.550293 3.115684 1.789827 1.791043 0.000000 8.289487 8.058214 0.994723 2.385287 5.990939 3.261110 5.687711 5.175150 4.445162 3.769089 7.455473 9.742654 10.575853 1.964308 6.616632 5.838082 4.589159 3.371823 10.017147 10.017641 11.637128 10.461288 10.460811 0.000000 C10H10O4 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 0 184.10459999999995 AuxInfo=1/0/N:13,12,9,10,7,8,6,5,14,11,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24OO1OO1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s1;s12;s3s4s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9877379 0.2751580 0.2424488 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= 5460 NPrTT= 28290 LenC2= 4850 LenP2D= 16378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.33D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.838032617427 -686.703076096736 0.134956520691 -687.007938580908 -0.304862484172 -687.042659843726 -0.034721262818 -687.134463836539 -0.091803992813 -687.141313041757 -0.006849205218 -687.141626100276 -0.000313058519 -687.141769297632 -0.000143197356 -687.141788554600 -0.000019256968 -687.141811510753 -0.000022956152 -687.141811290639 0.000000220114 -687.141811645845 -0.000000355206 -687.141811659762 -0.000000013917 -687.141811680515 -0.000000020753 -687.141811681259 -0.000000000744 -687.141811681326 -0.000000000067 -687.141811681339 -0.000000000013 -687.141811681344 -0.000000000005 -687.141811681 18 6.839423643656e+02 -3.241747633361e+03 1.053304029656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047450. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 3.99D+02 1.52D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.45D+02 2.73D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 7.36D-01 1.43D-01. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 4.30D-04 2.57D-03. 57 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 8.22D-08 3.71D-05. 12 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 7.36D-12 3.76D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.32D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.24D-15 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.610 -4.235 124.850 0.010 0.001 57.601 324.136 -26.454 293.530 0.021 0.009 86.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT882.800S Mon Sep 4 14:58:07 2017 -18.81856 -18.81263 -18.77369 -18.76630 -10.04683 -10.03639 -9.96339 -9.94516 -9.94416 -9.93015 -9.92997 -9.92931 -9.92839 -9.90184 -1.02385 -1.01344 -0.94310 -0.93558 -0.80617 -0.73369 -0.70606 -0.69866 -0.63592 -0.58789 -0.57588 -0.54816 -0.51839 -0.49282 -0.47481 -0.44246 -0.42811 -0.41962 -0.41332 -0.40827 -0.39858 -0.39462 -0.38812 -0.37456 -0.35780 -0.35259 -0.34130 -0.34040 -0.32345 -0.32119 -0.30669 -0.28422 -0.26427 -0.25138 -0.24906 -0.24279 -0.23571 -0.11629 -0.05794 -0.05260 0.01868 0.03203 0.04766 0.08254 0.09026 0.10069 0.10084 0.13254 0.14215 0.14566 0.14719 0.15721 0.16023 0.16937 0.18216 0.18335 0.18694 0.19005 0.21409 0.21865 0.23352 0.23536 0.25130 0.26454 0.26749 0.27161 0.28407 0.29155 0.29703 0.31497 0.31652 0.32815 0.34301 0.34861 0.34925 0.36214 0.37428 0.37555 0.37837 0.39203 0.40122 0.41455 0.42156 0.44734 0.44850 0.46033 0.47037 0.49579 0.49761 0.50979 0.54002 0.58065 0.60869 0.61574 0.64285 0.64632 0.64941 0.68932 0.69758 0.71466 0.73580 0.77398 0.78127 0.81442 0.82920 0.83471 0.84488 0.85618 0.85923 0.91492 0.93019 0.94772 0.95938 0.97458 0.99598 1.03850 1.04718 1.05833 1.07338 1.07937 1.08957 1.14005 1.19249 1.23439 1.26114 1.27846 1.36549 1.46171 1.56933 1.66149 1.71119 1.75224 22.23879 22.44221 22.48454 22.50043 22.55597 22.59918 22.61278 22.64467 22.71762 22.76130 41.45109 41.50748 41.53384 41.54884 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 O O O O C C C C C C C C C C H H H H H H H H H H -0.284961 -0.250391 -0.437337 -0.244400 0.237508 0.264635 -0.328425 -0.338756 -0.342572 -0.320550 0.190561 -0.222599 -0.672922 0.115490 0.276465 0.275676 0.274750 0.279591 0.232089 0.232082 0.214863 0.230902 0.230903 0.387395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.284961 -0.250391 -0.049941 -0.244400 0.237508 0.264635 -0.051959 -0.063080 -0.067823 -0.040958 0.190561 0.241573 0.003746 0.115490 0.00000 -4.93193818e-01 -1.76273259e-01 3.77124778e-06 1.98610205e+02 -4.23479444e+00 1.24849666e+02 1.01472384e-02 1.48350357e-03 5.76010979e+01 -4.5027 0.0003 0.0008 0.0010 0.8630 9.4739 35.5646 63.3764 65.7590 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 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 35.3229 63.3136 65.7585 82.2471 83.3021 128.9216 175.1219 231.8521 257.3959 263.5243 264.9188 346.8647 407.5100 433.7160 453.9485 483.3318 504.2308 594.0218 619.5993 628.5292 671.6143 702.6537 741.9958 780.2900 799.2095 802.7994 845.2515 876.1484 892.1968 1003.1091 1007.7280 1012.9785 1020.1627 1026.5960 1067.9613 1112.9289 1117.1683 1136.2711 1150.3154 1187.1842 1244.7744 1250.0617 1302.7405 1323.2065 1360.5931 1388.1270 1402.5406 1409.8170 1463.5204 1473.5840 1485.8488 1494.6443 1571.2649 1616.4563 1622.1572 1643.6123 2997.5457 3011.7603 3070.1931 3093.8744 3109.3648 3158.7819 3159.3104 3181.7736 3185.2259 3531.5290 4.0813 2.5513 8.6792 5.6850 4.4792 2.7948 5.9530 1.6064 6.2865 6.2558 2.7360 4.1912 2.8539 5.3458 3.5016 8.7398 5.0918 1.2722 4.9843 7.0802 4.3744 3.3540 6.2949 4.7061 1.1140 5.0960 4.4987 1.2424 1.7291 4.8725 1.3578 1.3771 2.5574 2.6590 5.4875 2.1516 1.3902 1.4721 1.7163 1.1792 3.5460 1.1298 1.3095 2.7782 1.4146 6.0805 1.2708 3.8760 1.0403 1.0628 1.0832 2.5135 8.3395 10.3388 6.5958 8.7828 1.0359 1.0583 1.1066 1.0985 1.1026 1.0897 1.0896 1.0955 1.0969 1.0642 0.0030 0.0060 0.0221 0.0227 0.0183 0.0274 0.1076 0.0509 0.2454 0.2560 0.1131 0.2971 0.2792 0.5925 0.4251 1.2029 0.7627 0.2645 1.1274 1.6480 1.1625 0.9757 2.0419 1.6882 0.4193 1.9350 1.8937 0.5619 0.8109 2.8887 0.8124 0.8325 1.5681 1.6511 3.6876 1.5702 1.0223 1.1198 1.3380 0.9792 3.2372 1.0402 1.3094 2.8660 1.5429 6.9032 1.4729 4.5390 1.3128 1.3598 1.4090 3.3083 12.1307 15.9165 10.2260 13.9791 5.4841 5.6557 6.1459 6.1950 6.2809 6.4061 6.4077 6.5341 6.5571 7.8198 1.3726 1.0199 0.9800 0.1151 0.8416 3.0766 2.9658 0.4169 7.2051 1.2271 5.8272 8.0348 0.3030 23.5656 14.4200 15.7497 5.4687 98.6253 25.5131 0.4453 4.0535 119.3439 6.8970 0.0960 2.9969 3.4236 4.6574 0.2285 47.5211 274.1638 0.0351 0.1026 80.2448 45.6072 302.9915 4.3029 9.6111 5.9748 88.3180 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