Gaussian 09 GINC-KIMIK2021 CBGUSER 000110692 EM64L-G09RevD.01 9-Aug-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 172.09389999999996 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s8;s9;s11s12;s7;s7;s8;s9;s1;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23303.inp" -scrdir="/scratch/" chk=000110692.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 000110692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 5 18 7 22 10 23 10 6 7 10 8 9 14 15 11 16 12 17 13 19 13 20 21 1.4349 0.9728 1.4242 0.972 1.3586 0.9809 1.2254 1.5246 1.5401 1.5298 1.3787 1.3787 1.0952 1.0954 1.3949 1.0858 1.3948 1.0835 1.395 1.0862 1.3947 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 10 1 1 1 6 6 7 5 5 8 2 2 2 5 5 14 6 6 11 6 6 12 3 3 4 8 8 13 9 9 13 11 11 12 1 2 3 5 5 5 5 5 5 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 18 22 23 6 7 10 7 10 10 8 9 9 5 14 15 14 15 15 11 16 16 12 17 17 4 5 5 13 19 19 13 20 20 12 21 21 108.0544 107.8851 111.8692 107.2114 106.777 105.858 117.0911 110.5834 108.672 118.8102 118.8152 122.3746 110.3196 107.2094 106.7873 112.6622 110.8761 108.7479 118.8056 121.9652 119.2292 118.8138 123.6191 117.5671 122.332 113.2489 124.419 120.0047 120.0041 119.9912 120.0069 120.0296 119.9635 119.9945 120.0009 120.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 18 18 18 22 22 22 23 23 1 1 7 7 10 10 1 1 1 6 6 6 10 10 10 1 1 6 6 7 7 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 8 8 19 19 9 9 20 20 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 5 5 5 7 7 7 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 10 5 14 15 4 5 8 9 8 9 8 9 2 14 15 2 14 15 2 14 15 3 4 3 4 3 4 11 16 11 16 12 17 12 17 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 175.5988 49.3467 -66.3274 -73.0469 49.9651 166.3811 -0.0555 -179.9604 54.9459 -125.0271 174.8054 -5.1676 -60.0089 120.0181 -61.8253 178.4054 56.2642 178.085 58.3158 -63.8254 51.9492 -67.82 170.0388 -175.8948 4.2025 -60.093 120.0044 69.7285 -110.1742 -179.9847 -0.0011 -0.0127 179.971 179.9932 0.1088 0.0211 -179.8632 -0.0068 179.9927 -179.991 0.0086 -0.0101 -179.9803 179.8813 -0.089 0.0174 -179.9997 -179.9822 0.0007 -0.0088 -179.9917 179.9615 -0.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4586 LenP2D= 16143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.59D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00237 0.00632 0.01106 0.01787 0.02099 0.02147 0.02153 0.02160 0.02164 0.02178 0.02204 0.02286 0.02371 0.02489 0.04085 0.05399 0.05721 0.06510 0.07191 0.09998 0.11646 0.14691 0.15095 0.15509 0.15961 0.15997 0.16010 0.16072 0.16294 0.16903 0.17789 0.20720 0.21798 0.22009 0.22502 0.23349 0.23835 0.27029 0.28800 0.30072 0.33904 0.34194 0.34343 0.35258 0.35266 0.35279 0.35508 0.35681 0.40126 0.41386 0.42505 0.43757 0.43869 0.45948 0.46932 0.48486 0.49100 0.50430 0.51339 0.52622 0.56944 0.90696 RFO step: Lambda=-2.22926502D-07. 1 2 0.00100637 0.00000097 0.00000100 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.77323 1.89415 2.77324 1.88436 2.69117 1.88012 2.34442 2.88317 2.96261 2.93450 2.67259 2.67825 2.09224 2.08075 2.66997 2.06599 2.66779 2.07218 2.67128 2.07071 2.67255 2.07044 2.07070 1.83892 1.86806 1.90768 1.92328 1.87661 1.84479 1.92125 1.94804 1.94715 2.09364 2.10081 2.08692 1.92764 1.95563 1.83896 1.93810 1.88944 1.91033 2.09613 2.07142 2.11552 2.09836 2.10242 2.08216 2.10835 1.92853 2.24522 2.09989 2.08860 2.09468 2.09709 2.09068 2.09538 2.08794 2.09862 2.09659 2.55649 0.46239 -1.61945 -1.16026 1.01034 3.08629 0.05655 -3.03928 -0.25674 2.94977 1.81018 -1.26650 -2.30087 0.90564 -0.73360 -2.91420 1.27147 -2.82898 1.27359 -0.82391 1.28155 -0.89906 -2.99657 1.35471 -1.73656 -2.83744 0.35448 -0.67989 2.51203 -3.07464 0.08277 0.00256 -3.12322 3.07078 -0.09462 -0.00614 3.11164 0.00365 -3.13328 3.12902 -0.00791 0.00354 3.13619 -3.11452 0.01813 -0.00626 -3.14015 3.13065 -0.00324 0.00266 3.13656 -3.12996 0.00394 0.00020 0.00002 -0.00004 -0.00006 0.00001 0.00003 0.00001 -0.00001 -0.00004 -0.00009 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00003 0.00004 -0.00009 -0.00008 0.00006 0.00004 0.00001 0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00005 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00000 0.00012 0.00010 0.00004 -0.00004 -0.00004 -0.00013 -0.00022 -0.00001 -0.00004 -0.00004 0.00003 -0.00005 -0.00002 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00013 -0.00009 0.00000 0.00007 -0.00014 -0.00060 -0.00001 0.00013 0.00052 0.00014 -0.00020 0.00003 0.00009 0.00006 -0.00004 -0.00011 0.00007 -0.00006 -0.00004 0.00007 -0.00003 0.00001 -0.00008 0.00007 -0.00004 0.00020 -0.00019 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00076 -0.00070 -0.00092 -0.00034 -0.00037 -0.00044 0.00038 0.00106 -0.00104 -0.00068 -0.00118 -0.00082 -0.00042 -0.00006 -0.00024 -0.00030 -0.00020 -0.00023 -0.00029 -0.00019 -0.00076 -0.00082 -0.00072 0.00152 0.00227 0.00130 0.00205 0.00177 0.00251 0.00026 0.00057 -0.00011 0.00020 -0.00019 -0.00008 0.00016 0.00028 -0.00002 0.00006 -0.00034 -0.00026 -0.00009 -0.00022 -0.00020 -0.00033 0.00009 0.00012 0.00002 0.00005 -0.00004 -0.00007 0.00009 0.00006 0.00050 0.00006 -0.00005 -0.00011 -0.00007 0.00004 0.00003 -0.00008 -0.00004 -0.00032 0.00001 0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00006 0.00025 -0.00006 0.00021 0.00032 -0.00059 -0.00024 0.00022 0.00007 -0.00004 0.00009 -0.00005 0.00012 -0.00012 0.00010 -0.00006 -0.00001 -0.00003 0.00004 0.00002 -0.00006 0.00003 -0.00009 0.00007 0.00002 0.00007 -0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00006 0.00003 0.00009 -0.00040 -0.00047 -0.00050 0.00006 0.00011 -0.00008 -0.00002 0.00031 0.00036 0.00038 0.00044 0.00054 0.00065 0.00072 0.00022 0.00033 0.00041 0.00006 0.00017 0.00024 0.00058 0.00062 0.00060 0.00064 0.00050 0.00055 0.00025 0.00033 0.00020 0.00028 -0.00026 -0.00037 -0.00021 -0.00031 -0.00001 -0.00007 -0.00009 -0.00015 0.00002 0.00014 0.00013 0.00025 -0.00018 -0.00018 -0.00011 -0.00012 0.00017 0.00018 0.00005 0.00006 0.00068 0.00006 0.00008 0.00000 -0.00003 0.00000 0.00000 -0.00021 -0.00026 -0.00033 -0.00003 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00008 0.00002 -0.00003 -0.00003 0.00001 -0.00003 -0.00001 -0.00019 0.00016 -0.00006 0.00028 0.00018 -0.00119 -0.00025 0.00035 0.00060 0.00010 -0.00010 -0.00002 0.00021 -0.00006 0.00006 -0.00017 0.00006 -0.00009 0.00000 0.00009 -0.00010 0.00004 -0.00018 0.00014 -0.00002 0.00027 -0.00028 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00070 -0.00067 -0.00083 -0.00074 -0.00084 -0.00095 0.00044 0.00117 -0.00112 -0.00070 -0.00087 -0.00045 -0.00004 0.00038 0.00030 0.00035 0.00053 -0.00001 0.00004 0.00022 -0.00070 -0.00065 -0.00048 0.00210 0.00289 0.00189 0.00269 0.00227 0.00306 0.00051 0.00090 0.00009 0.00048 -0.00046 -0.00045 -0.00004 -0.00003 -0.00003 -0.00001 -0.00043 -0.00041 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00006 -0.00010 -0.00008 0.00013 0.00011 0.00014 0.00012 2.77391 1.89420 2.77331 1.88435 2.69114 1.88012 2.34442 2.88296 2.96235 2.93417 2.67256 2.67823 2.09225 2.08072 2.66996 2.06598 2.66771 2.07220 2.67125 2.07068 2.67256 2.07041 2.07069 1.83873 1.86822 1.90762 1.92356 1.87680 1.84360 1.92100 1.94839 1.94774 2.09374 2.10071 2.08690 1.92785 1.95556 1.83903 1.93793 1.88950 1.91024 2.09613 2.07151 2.11542 2.09840 2.10224 2.08230 2.10834 1.92880 2.24494 2.09989 2.08860 2.09469 2.09707 2.09071 2.09537 2.08795 2.09862 2.09659 2.55579 0.46172 -1.62028 -1.16099 1.00949 3.08534 0.05699 -3.03811 -0.25786 2.94907 1.80931 -1.26695 -2.30091 0.90602 -0.73329 -2.91385 1.27200 -2.82899 1.27364 -0.82370 1.28085 -0.89971 -2.99704 1.35680 -1.73367 -2.83554 0.35717 -0.67762 2.51509 -3.07413 0.08367 0.00265 -3.12274 3.07032 -0.09507 -0.00619 3.11160 0.00362 -3.13329 3.12859 -0.00832 0.00348 3.13611 -3.11459 0.01805 -0.00634 -3.14021 3.13055 -0.00332 0.00279 3.13667 -3.12982 0.00406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000031 0.005349 0.001006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.186089e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 5 18 7 22 10 23 10 6 7 10 8 9 14 15 11 16 12 17 13 19 13 20 21 1.4675 1.0023 1.4675 0.9972 1.4241 0.9949 1.2406 1.5257 1.5677 1.5529 1.4143 1.4173 1.1072 1.1011 1.4129 1.0933 1.4117 1.0966 1.4136 1.0958 1.4143 1.0956 1.0958 -DE/DX = 0.0002|-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 = -0.0001|-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 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 5 7 10 1 1 1 6 6 7 5 5 8 2 2 2 5 5 14 6 6 11 6 6 12 3 3 4 8 8 13 9 9 13 11 11 12 1 2 3 5 5 5 5 5 5 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 18 22 23 6 7 10 7 10 10 8 9 9 5 14 15 14 15 15 11 16 16 12 17 17 4 5 5 13 19 19 13 20 20 12 21 21 105.3621 107.0321 109.3022 110.1956 107.522 105.6989 110.0793 111.6147 111.5633 119.9567 120.3676 119.5719 110.4456 112.0492 105.3648 111.0447 108.2572 109.4538 120.0994 118.6839 121.2104 120.2274 120.4597 119.2991 120.7998 110.4966 128.6418 120.315 119.6679 120.0165 120.1546 119.7869 120.0566 119.6303 120.2423 120.1259 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 18 18 18 22 22 22 23 23 1 1 7 7 10 10 1 1 1 6 6 6 10 10 10 1 1 6 6 7 7 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 8 8 19 19 9 9 20 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 5 5 5 7 7 7 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 10 5 14 15 4 5 8 9 8 9 8 9 2 14 15 2 14 15 2 14 15 3 4 3 4 3 4 11 16 11 16 12 17 12 17 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 146.476 26.4928 -92.7876 -66.4778 57.888 176.8312 3.2403 -174.1379 -14.71 169.0095 103.7155 -72.565 -131.8303 51.8892 -42.032 -166.9716 72.8501 -162.0889 72.9715 -47.2068 73.4273 -51.5123 -171.6906 77.619 -99.4976 -162.5733 20.3102 -38.9547 143.9288 -176.1638 4.7425 0.1464 -178.9474 175.9427 -5.4215 -0.352 178.2837 0.209 -179.5236 179.2795 -0.4531 0.2029 179.6902 -178.4486 1.0387 -0.3585 -179.9174 179.3732 -0.1857 0.1524 179.7118 -179.3335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s8;s9;s11s12;s7;s7;s8;s9;s1;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85944 0.94177 0.92093 1.09023 1.34243 1.03099 0.28302 0.51753 0.31265 1.13229 0.85950 0.94459 0.89725 1.01130 1.26473 1.18962 0.26185 0.46310 0.39335 1.13228 0.85943 0.95110 0.86327 1.24208 1.19499 1.04112 0.46535 0.40913 0.22834 1.13250 0.85916 0.97735 0.83607 1.03474 1.08383 1.27284 0.30338 0.27716 0.40954 1.17438 0.81373 0.74618 0.51372 0.91866 0.88754 0.74899 0.11258 0.00890 -0.00735 1.17430 0.81383 0.75698 0.36132 0.87847 0.92462 0.82655 -0.16327 -0.19099 0.11778 1.17432 0.81412 0.74092 0.64748 0.72297 0.91582 0.98538 0.06715 0.12834 0.27508 1.17431 0.81399 0.75347 0.53354 0.93687 0.91981 0.79250 0.05836 0.17476 0.20748 1.17431 0.81397 0.75048 0.55295 0.93404 0.91948 0.79855 0.05735 0.20413 0.22700 1.17459 0.81381 0.80808 0.25456 0.78954 0.86397 0.81157 0.18117 0.15213 0.12242 1.17438 0.81410 0.75577 0.51536 0.92821 0.91511 0.78240 0.00662 0.13126 0.21517 1.17437 0.81408 0.75547 0.51427 0.92825 0.91240 0.78595 0.03670 0.10474 0.22355 1.17438 0.81412 0.75668 0.51666 0.94513 0.89636 0.78321 0.15119 0.00635 0.19743 0.52011 0.26840 0.51460 0.21629 0.51700 0.21317 0.52348 0.23202 0.48758 0.14510 0.52031 0.24553 0.52079 0.24685 0.52026 0.24414 0.49709 0.14290 0.47663 0.13788 0.8399 0.4447 -3.6171 3.7399 -70.7088 -73.3720 -75.8998 -0.0834 6.9730 0.8001 2.6181 -0.0451 -2.5729 -0.0834 6.9730 0.8001 33.5614 -4.1262 -11.9189 23.7010 -9.5099 -21.1568 -21.2807 -11.5945 -10.2154 -12.5423 -1836.3262 -622.2406 -347.1329 28.0217 38.9834 13.2763 8.7596 19.0072 38.2072 -473.4984 -356.6653 -139.4749 -15.0652 23.3126 24.0611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s8;s9;s11s12;s7;s7;s8;s9;s1;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.711487 0.000000 2.993815 2.706252 0.000000 3.287930 4.381454 2.318729 0.000000 1.467532 2.493762 2.447073 2.521220 0.000000 2.455069 3.804731 3.772588 2.953402 1.525705 0.000000 2.448846 1.467535 2.790200 3.712219 1.567746 2.535349 0.000000 2.762854 4.609029 4.920024 4.045376 2.546152 1.414275 3.492694 0.000000 3.775574 4.619480 4.273866 3.132291 2.553969 1.417270 3.211743 2.446884 0.000000 2.407967 3.141979 1.424105 1.240615 1.552870 2.546497 2.580452 3.715812 3.052905 0.000000 4.172681 5.896888 6.174538 5.005996 3.845439 2.449620 4.668109 1.412887 2.822305 4.889868 0.000000 4.902055 5.903688 5.674050 4.305101 3.850975 2.452793 4.460786 2.825978 1.411734 4.408970 2.444402 0.000000 5.065223 6.451921 6.495555 5.119798 4.359607 2.835665 5.067620 2.451670 2.449279 5.175841 1.413582 1.414252 0.000000 3.411493 2.144617 2.915894 3.765049 2.220416 2.906833 1.107166 4.079406 3.077374 2.779840 5.078399 4.314384 5.178543 0.000000 2.780764 2.054834 3.863214 4.569311 2.179863 2.654707 1.101084 3.247530 3.394500 3.512121 4.297063 4.407276 4.788549 1.802838 0.000000 2.339538 4.488003 5.017832 4.428429 2.726719 2.163258 3.663222 1.093272 3.430001 3.966824 2.189141 3.919036 3.449214 4.479442 3.371345 0.000000 4.172726 4.541283 3.861427 2.850807 2.771455 2.187860 3.210922 3.444641 1.096550 2.822379 3.918557 2.170377 3.437572 2.752451 3.648484 4.338836 0.000000 1.002340 2.047800 2.927945 3.881059 1.984366 3.224695 2.333479 3.597037 4.474443 2.818874 5.002177 5.665124 5.886303 3.365643 2.685482 3.114704 4.744664 0.000000 4.784902 6.654241 7.077099 5.934570 4.719029 3.439950 5.526718 2.174764 3.918043 5.816207 1.095771 3.438711 2.179143 6.035995 5.047074 2.521847 5.014228 5.588037 0.000000 5.887273 6.664728 6.287673 4.858888 4.726689 3.443665 5.213193 3.921579 2.174892 5.086411 3.438739 1.095629 2.180059 4.865354 5.213280 5.014574 2.492698 6.617875 4.346369 0.000000 6.127649 7.512522 7.569728 6.104622 5.455232 3.931429 6.118659 3.445006 3.442252 6.239999 2.181561 2.180918 1.095768 6.183355 5.778362 4.358137 4.340709 6.951926 2.513636 2.512974 0.000000 2.995621 0.997158 1.970296 4.003021 2.696738 4.140315 2.001309 5.105765 4.842951 2.807126 6.418466 6.210681 6.892690 2.377725 2.875032 5.034486 4.586626 2.385507 7.236181 6.905941 7.972382 0.000000 3.807576 3.642010 0.994917 2.392243 3.315074 4.514074 3.761209 5.674565 4.873462 1.988624 6.877730 6.234725 7.122030 3.763147 4.842770 5.799518 4.350104 3.790976 7.789934 6.758971 8.170046 2.807161 0.000000 1.4407234 0.5422189 0.4826994 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4572 LenP2D= 16029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.02D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.739912610988 -648.697885166877 0.042027444111 -648.934050203838 -0.236165036961 -648.878417321001 0.055632882837 -649.010414752638 -0.131997431637 -649.028652619131 -0.018237866493 -649.029135641481 -0.000483022350 -649.029224152840 -0.000088511358 -649.029225646160 -0.000001493321 -649.029189283769 0.000036362392 -649.029189160943 0.000000122825 -649.029189447649 -0.000000286705 -649.029189480426 -0.000000032778 -649.029189495264 -0.000000014837 -649.029189497308 -0.000000002045 -649.029189497334 -0.000000000026 -649.029189497349 -0.000000000015 -649.029189497 17 6.469503258902e+02 -3.148973736316e+03 1.038341272784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30461512e-01 1.74968736e-01 -1.42307455e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.019587970 -0.003418035 0.019142553 -0.021389236 0.003830227 0.020379322 0.011356380 0.016647235 -0.023900173 -0.023750773 -0.026074140 0.013629078 0.001238491 0.000674340 0.004993699 -0.044047749 0.012169777 0.000089752 0.019385803 0.009917415 -0.017579695 0.010008703 -0.019930841 0.006129961 0.015255574 0.015671493 -0.008761308 0.010623502 0.007043614 0.002011578 0.004781552 -0.010437056 0.003893390 0.008037262 0.008779528 -0.004485540 0.013252151 0.000112064 -0.001807255 0.009432727 0.001592218 -0.007731077 0.002257815 -0.000523598 0.005193882 -0.005979866 -0.002336463 0.003185853 -0.006562531 0.003924469 -0.000945902 -0.019442759 0.000461597 0.004016934 0.003203971 -0.005271148 0.001880409 0.003587193 0.004954191 -0.002440541 0.006640050 -0.000361343 -0.000729338 -0.012701301 -0.007628835 -0.011196635 -0.004774929 -0.009796708 -0.004968945 0.044047749 0.012042082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.050256010599 -649.050307964478 -0.000051953879 -649.050304131076 0.000003833402 -649.050308826290 -0.000004695214 -649.050308862705 -0.000000036415 -649.050308905413 -0.000000042708 -649.050308906047 -0.000000000635 -649.050308906157 -0.000000000110 -649.050308906154 0.000000000004 -649.050308906 9 6.460182314443e+02 -3.119584330840e+03 1.024268270446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.836325 -18.791119 -18.779350 -18.776346 -10.056653 -9.995837 -9.966698 -9.922934 -9.911994 -9.909862 -9.908928 -9.907926 -9.904700 -1.038761 -0.965806 -0.958968 -0.932901 -0.783643 -0.726756 -0.677293 -0.665568 -0.625556 -0.578779 -0.551100 -0.525570 -0.484481 -0.473292 -0.463983 -0.448440 -0.436121 -0.413719 -0.409439 -0.397511 -0.395146 -0.379610 -0.375394 -0.365707 -0.326727 -0.314257 -0.308391 -0.301556 -0.298636 -0.290198 -0.271611 -0.254666 -0.235053 -0.227965 -0.222013 -0.080198 -0.044229 -0.039534 0.010083 0.047001 0.076361 0.087645 0.098763 0.105838 0.107971 0.120910 0.131150 0.140733 0.142558 0.146549 0.162320 0.168140 0.192821 0.204546 0.208722 0.221852 0.231919 0.265178 0.269855 0.272829 0.278543 0.288625 0.296798 0.319696 0.325934 0.330798 0.342957 0.355451 0.368397 0.377079 0.386237 0.396866 0.400388 0.420277 0.427248 0.433878 0.449502 0.456488 0.471152 0.489195 0.498553 0.511559 0.536970 0.557704 0.589142 0.610647 0.616934 0.618900 0.626867 0.648711 0.651503 0.664388 0.708721 0.721964 0.771526 0.775024 0.804493 0.830619 0.841581 0.870258 0.889669 0.894699 0.925392 0.930430 0.942092 0.948485 0.966260 0.993136 1.039604 1.050212 1.081651 1.128340 1.135959 1.142346 1.170512 1.182346 1.273002 1.297599 1.352494 1.493164 1.535678 1.630314 1.725306 1.821839 22.287410 22.430761 22.514930 22.555119 22.562656 22.630409 22.679129 22.681952 22.775902 41.416098 41.474081 41.519935 41.561951 29.116567 29.116447 29.118401 29.117365 15.956761 15.958047 15.958416 15.954178 15.954580 15.955821 15.956157 15.955941 15.954569 2.499645 2.509755 2.743521 2.681378 1.527809 1.694739 1.610117 1.712083 1.715164 1.723107 1.465323 1.629561 1.665205 1.377178 1.600779 1.422732 2.049530 1.583337 1.730813 1.597832 1.392954 1.871382 1.249986 1.803189 1.060388 1.567983 1.652692 2.391618 1.872224 2.086194 2.369712 2.163766 2.186313 1.165308 1.562548 2.402711 1.485970 1.400425 1.672742 1.906243 1.629263 1.757201 1.623530 1.591811 1.662124 2.073898 1.184732 1.587028 1.413220 1.843696 1.657126 1.369275 2.048599 1.356742 1.506346 1.198906 1.726209 1.542302 1.603050 1.748391 1.608870 1.449211 1.601594 1.512470 1.985702 1.491654 1.483198 2.064208 1.778549 1.614926 1.636509 1.664454 1.580080 1.925133 2.045779 2.182442 2.298636 2.188665 1.950805 1.767632 2.240876 2.248857 2.075300 2.330859 2.317945 2.568677 2.506688 2.424412 3.158885 2.072812 2.176302 2.161862 2.834867 2.652132 2.854073 2.780143 2.755997 2.873695 2.842946 2.636730 2.986117 2.733734 2.864999 2.854026 2.965351 2.963057 2.948903 2.857504 3.010715 2.943996 2.938676 2.667268 2.663777 2.598190 3.044219 2.658666 2.723427 3.354753 2.811714 3.090530 4.580940 4.965436 5.024071 5.275256 57.410061 57.398477 57.404822 57.406231 57.397932 57.401898 57.392317 57.397235 57.381956 105.856200 105.849685 105.842415 105.842044 6.460182314443D+02 PT3062.900S Wed Aug 9 20:48:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.431285 -0.417575 -0.387091 -0.186577 0.082669 0.500433 -0.471572 -0.365100 -0.432256 0.028171 -0.238385 -0.249791 -0.241506 0.211495 0.269106 0.269830 0.244494 0.367321 0.234160 0.232359 0.235596 0.360011 0.385492 0.00000 -9.99584 -9.96670 -9.92293 -9.91199 -9.90986 -9.90893 -9.90793 -9.90470 -1.03876 -0.96581 -0.95897 -0.93290 -0.78364 -0.72676 -0.67729 -0.66557 -0.62556 -0.57878 -0.55110 -0.52557 -0.48448 -0.47329 -0.46398 -0.44844 -0.43612 -0.41372 -0.40944 -0.39751 -0.39515 -0.37961 -0.37539 -0.36571 -0.32673 -0.31426 -0.30839 -0.30156 -0.29864 -0.29020 -0.27161 -0.25467 -0.23505 -0.22796 -0.22201 -0.08020 -0.04423 -0.03953 0.01008 0.04700 0.07636 0.08764 0.09876 0.10584 0.10797 0.12091 0.13115 0.14073 0.14256 0.14655 0.16232 0.16814 0.19282 0.20455 0.20872 0.22185 0.23192 0.26518 0.26985 0.27283 0.27854 0.28863 0.29680 0.31970 0.32593 0.33080 0.34296 0.35545 0.36840 0.37708 0.38624 0.39687 0.40039 0.42028 0.42725 0.43388 0.44950 0.45649 0.47115 0.48919 0.49855 0.51156 0.53697 0.55770 0.58914 0.61065 0.61693 0.61890 0.62687 0.64871 0.65150 0.66439 0.70872 0.72196 0.77153 0.77502 0.80449 0.83062 0.84158 0.87026 0.88967 0.89470 0.92539 0.93043 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0.22786 0.51053 0.20466 0.51638 0.25653 0.46777 0.16297 0.51587 0.25598 0.51597 0.25735 0.51580 0.25490 0.47037 0.14773 0.46745 0.14082 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.454420 -0.448102 -0.477842 -0.180808 0.006567 0.399024 -0.398208 -0.394331 -0.367221 0.193157 -0.215181 -0.239347 -0.237428 0.215586 0.259645 0.284810 0.227090 0.369259 0.228149 0.226672 0.229298 0.381903 0.391729 0.00000 -3.24245589e-01 6.78796167e-01 -5.60903178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8242 1.7253 -1.4257 2.3851 -62.3659 -82.2666 -72.8406 3.3538 9.2330 -6.2657 10.1251 -9.7756 -0.3495 3.3538 9.2330 -6.2657 -10.4600 -1.0773 29.9945 0.5732 -19.3702 -21.1721 -9.9961 2.2295 9.0149 -5.1086 -1787.9177 -416.8282 -614.8598 105.7546 27.6037 56.8050 -34.2006 -46.0237 -51.6982 -450.9833 -372.1197 -182.9266 -35.2496 -11.9319 31.5662 0 -649.0503089 9.289E-9 5.794E-5 7.5277619,-7.2678828,-0.2598791,2.4934324,6.8645058,-4.6583642 C01 [X(C9H10O4)] -0.3242456 0.6787962 -0.5609032 @ -0.000098037 -0.000199556 0.000087249 0.000018187 -0.000043735 -0.000075234 -0.000009499 0.000004972 -0.000006107 -0.000006995 -0.000005448 -0.000010315 0.000141799 0.000175853 -0.000239308 -0.000042742 0.000004701 0.000027663 -0.000017145 -0.000038967 0.000064140 -0.000022001 0.000044185 -0.000026125 0.000087902 0.000024151 -0.000007076 -0.000014480 0.000021193 0.000152827 0.000032059 0.000000494 -0.000006720 -0.000053129 0.000020045 -0.000017562 -0.000003406 -0.000016341 0.000025426 -0.000001320 -0.000019053 0.000002491 0.000001634 0.000003347 -0.000005398 0.000017063 -0.000031108 -0.000010683 -0.000017863 -0.000005302 0.000009996 -0.000008175 0.000021284 0.000002185 -0.000002644 0.000000669 -0.000010523 -0.000000729 0.000002270 0.000009025 -0.000000307 0.000012648 -0.000000748 0.000008146 0.000044426 0.000050653 -0.000008317 -0.000020728 -0.000015855 172.09389999999996 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s8;s9;s11s12;s7;s7;s8;s9;s1;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000110692 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s8;s9;s11s12;s7;s7;s8;s9;s1;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19568.inp" -scrdir="/scratch/" chk=000110692-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 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 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 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 (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| 0.000296 0.000073 0.045473 0.015893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.354695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.2475039702 150 352 150 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s8;s9;s11s12;s7;s7;s8;s9;s1;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.711487 0.000000 2.993815 2.706252 0.000000 3.287931 4.381455 2.318730 0.000000 1.467533 2.493763 2.447073 2.521220 0.000000 2.455070 3.804732 3.772588 2.953403 1.525705 0.000000 2.448846 1.467535 2.790200 3.712219 1.567746 2.535349 0.000000 2.762854 4.609029 4.920024 4.045376 2.546152 1.414275 3.492694 0.000000 3.775574 4.619481 4.273866 3.132292 2.553968 1.417270 3.211743 2.446884 0.000000 2.407968 3.141980 1.424105 1.240615 1.552870 2.546498 2.580453 3.715812 3.052905 0.000000 4.172681 5.896888 6.174538 5.005995 3.845438 2.449619 4.668108 1.412887 2.822304 4.889867 0.000000 4.902056 5.903688 5.674049 4.305101 3.850975 2.452792 4.460786 2.825978 1.411733 4.408969 2.444401 0.000000 5.065223 6.451921 6.495555 5.119799 4.359607 2.835664 5.067619 2.451670 2.449279 5.175841 1.413582 1.414252 0.000000 3.411493 2.144617 2.915894 3.765049 2.220416 2.906833 1.107165 4.079406 3.077374 2.779840 5.078399 4.314384 5.178543 0.000000 2.780764 2.054834 3.863214 4.569311 2.179863 2.654707 1.101084 3.247530 3.394499 3.512121 4.297062 4.407276 4.788548 1.802838 0.000000 2.339539 4.488004 5.017832 4.428430 2.726720 2.163258 3.663222 1.093272 3.430001 3.966824 2.189141 3.919036 3.449214 4.479442 3.371345 0.000000 4.172727 4.541282 3.861427 2.850807 2.771454 2.187859 3.210921 3.444641 1.096551 2.822378 3.918556 2.170377 3.437573 2.752450 3.648483 4.338836 0.000000 1.002340 2.047800 2.927945 3.881059 1.984367 3.224696 2.333479 3.597037 4.474443 2.818874 5.002176 5.665124 5.886303 3.365642 2.685482 3.114705 4.744663 0.000000 4.784902 6.654241 7.077099 5.934570 4.719029 3.439949 5.526718 2.174763 3.918042 5.816206 1.095772 3.438711 2.179143 6.035995 5.047074 2.521846 5.014228 5.588037 0.000000 5.887274 6.664728 6.287673 4.858888 4.726689 3.443665 5.213193 3.921580 2.174892 5.086411 3.438739 1.095629 2.180059 4.865354 5.213280 5.014575 2.492699 6.617876 4.346369 0.000000 6.127649 7.512523 7.569728 6.104622 5.455232 3.931429 6.118659 3.445007 3.442251 6.239999 2.181561 2.180918 1.095768 6.183356 5.778362 4.358137 4.340710 6.951927 2.513636 2.512974 0.000000 2.995621 0.997158 1.970297 4.003022 2.696738 4.140315 2.001310 5.105765 4.842951 2.807127 6.418465 6.210681 6.892690 2.377724 2.875032 5.034486 4.586625 2.385506 7.236180 6.905941 7.972382 0.000000 3.807576 3.642010 0.994917 2.392243 3.315074 4.514074 3.761209 5.674565 4.873462 1.988624 6.877729 6.234725 7.122030 3.763147 4.842770 5.799518 4.350103 3.790975 7.789933 6.758971 8.170046 2.807161 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s8;s9;s11s12;s7;s7;s8;s9;s1;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4407232 0.5422189 0.4826994 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= 4851 NPrTT= 25056 LenC2= 4572 LenP2D= 16029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.02D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.777255607466 -648.695895115711 0.081360491755 -648.948879530257 -0.252984414546 -648.933756857570 0.015122672687 -649.024079277712 -0.090322420142 -649.049522452382 -0.025443174670 -649.050064775957 -0.000542323575 -649.050236086755 -0.000171310798 -649.050240173872 -0.000004087118 -649.050295258969 -0.000055085096 -649.050295274837 -0.000000015869 -649.050295403820 -0.000000128983 -649.050295429950 -0.000000026130 -649.050295443617 -0.000000013667 -649.050295445101 -0.000000001484 -649.050295445159 -0.000000000058 -649.050295445168 -0.000000000009 -649.050295445169 -0.000000000001 -649.050295445 18 6.460183367412e+02 -3.119584478383e+03 1.024268342227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 2.28D+02 8.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 6.14D+01 1.93D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 2.84D-01 7.82D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 1.44D-04 1.18D-03. 53 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 2.86D-08 1.79D-05. 7 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 2.60D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 1.01D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.447 1.243 96.310 -2.241 15.227 79.174 247.146 12.967 188.964 -9.117 45.652 146.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT882.500S Wed Aug 9 20:52:32 2017 -18.83633 -18.79112 -18.77935 -18.77635 -10.05665 -9.99584 -9.96670 -9.92292 -9.91199 -9.90986 -9.90892 -9.90792 -9.90469 -1.03876 -0.96581 -0.95897 -0.93290 -0.78364 -0.72675 -0.67729 -0.66557 -0.62556 -0.57878 -0.55110 -0.52557 -0.48448 -0.47329 -0.46398 -0.44844 -0.43612 -0.41372 -0.40944 -0.39751 -0.39515 -0.37961 -0.37539 -0.36571 -0.32672 -0.31425 -0.30839 -0.30156 -0.29864 -0.29020 -0.27161 -0.25467 -0.23506 -0.22796 -0.22201 -0.08020 -0.04422 -0.03953 0.01008 0.04701 0.07636 0.08765 0.09877 0.10585 0.10797 0.12092 0.13116 0.14074 0.14255 0.14655 0.16231 0.16815 0.19282 0.20453 0.20874 0.22187 0.23192 0.26518 0.26986 0.27285 0.27855 0.28864 0.29679 0.31972 0.32593 0.33080 0.34299 0.35544 0.36840 0.37708 0.38625 0.39690 0.40044 0.42027 0.42726 0.43389 0.44950 0.45647 0.47117 0.48919 0.49855 0.51156 0.53694 0.55771 0.58914 0.61065 0.61693 0.61889 0.62686 0.64870 0.65151 0.66436 0.70872 0.72195 0.77152 0.77504 0.80451 0.83062 0.84159 0.87026 0.88965 0.89470 0.92539 0.93043 0.94209 0.94848 0.96626 0.99315 1.03962 1.05020 1.08165 1.12835 1.13596 1.14234 1.17049 1.18235 1.27302 1.29761 1.35249 1.49315 1.53568 1.63032 1.72532 1.82184 22.28741 22.43076 22.51493 22.55512 22.56266 22.63041 22.67913 22.68196 22.77591 41.41610 41.47407 41.51993 41.56195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.454404 -0.448090 -0.477839 -0.180788 0.006534 0.399084 -0.398153 -0.394265 -0.367341 0.193077 -0.215217 -0.239313 -0.237432 0.215577 0.259630 0.284780 0.227123 0.369271 0.228169 0.226652 0.229298 0.381903 0.391743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.085133 -0.066187 -0.086096 -0.180788 0.006534 0.399084 0.077055 -0.109484 -0.140218 0.193077 0.012952 -0.012662 -0.008134 0.00000 -4.22426204e-01 3.28640823e-01 7.70723722e-01 1.41446884e+02 1.24293707e+00 9.63102698e+01 -2.24093148e+00 1.52266511e+01 7.91742975e+01 -11.7033 -9.7451 0.0007 0.0008 0.0009 9.6259 34.4569 48.9732 92.6556 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 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