Gaussian 09 GINC-KIMIK2125 CBGUSER 000070645 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,8,9,6,7,10,11,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,8.3,9.3,10.2/rA:25OON2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8s9;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5517.inp" -scrdir="/scratch/" chk=000070645.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 10 24 11 25 4 5 6 8 7 9 10 13 14 11 15 16 12 17 12 18 19 20 21 22 23 1.4219 0.9724 1.422 0.9724 1.352 1.352 1.4924 1.3855 1.4923 1.3855 1.5314 1.0977 1.0966 1.5313 1.0966 1.0978 1.3906 1.0846 1.3905 1.0847 1.0944 1.095 1.0945 1.0945 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 10 11 4 3 3 6 3 3 7 4 4 4 10 10 13 5 5 5 11 11 15 4 4 12 5 5 12 1 1 1 6 6 19 2 2 2 7 7 21 8 8 9 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 24 25 5 6 8 8 7 9 9 10 13 14 13 14 14 11 15 16 15 16 16 12 17 17 12 18 18 6 19 20 19 20 20 7 21 22 21 22 22 9 23 23 107.0327 107.5377 116.3553 116.5922 124.0498 119.358 116.5766 124.0457 119.3777 112.9325 108.2478 110.26 108.9644 109.7174 106.4946 112.9389 110.3959 108.1858 109.7233 109.0038 106.3579 117.9072 121.8297 120.263 117.9102 121.8209 120.2688 109.5637 108.4865 108.5475 110.072 111.1793 108.934 109.5644 108.0101 108.7309 111.1936 110.8409 108.4208 119.7318 120.1346 120.1335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 24 24 24 25 25 25 5 5 4 4 3 3 3 8 8 8 3 3 6 6 3 3 3 9 9 9 3 3 7 7 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 4 4 17 17 5 5 18 18 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 11 4 4 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 19 20 7 21 22 6 8 7 9 10 13 14 10 13 14 12 17 12 17 11 15 16 11 15 16 12 18 12 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 9 23 9 23 8 23 8 23 -179.6907 -59.5015 58.7311 59.7598 -178.9764 -61.5184 -179.9689 0.0114 -179.9826 -0.0068 90.0074 -30.7264 -146.8542 -89.9739 149.2924 33.1645 -0.0131 -179.8723 179.9666 0.1074 -90.0055 146.7423 30.7393 90.0176 -33.2347 -149.2376 0.0043 179.8805 179.9794 -0.1443 -61.4979 179.2851 58.4839 58.8268 -60.3902 178.8086 175.0632 55.8462 -64.955 58.5121 -60.8108 178.5085 -177.8638 62.8134 -57.8673 -61.7658 178.9114 58.2307 0.0098 -179.9291 179.8713 -0.0677 -0.0057 179.9332 -179.884 0.055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4613 LenP2D= 15940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.23D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00369 0.00514 0.00587 0.01647 0.01852 0.01960 0.02192 0.02218 0.02230 0.02258 0.02486 0.02939 0.04049 0.04665 0.05024 0.05271 0.05646 0.05781 0.06085 0.06385 0.06575 0.09077 0.09461 0.11163 0.11984 0.12444 0.13319 0.14234 0.14977 0.15277 0.15874 0.15997 0.17345 0.19632 0.21754 0.22304 0.22758 0.23421 0.24479 0.27249 0.27602 0.29242 0.31272 0.32016 0.32882 0.33770 0.33925 0.33979 0.34099 0.34203 0.34277 0.34371 0.34482 0.35315 0.35352 0.35437 0.40789 0.41889 0.43804 0.44555 0.46467 0.47733 0.48867 0.51054 0.53661 0.55429 0.80963 1.19142 RFO step: Lambda=-2.86904956D-07. 1 2 3 0.00144180 0.00000101 0.00000000 0.00000058 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.75084 1.88704 2.77525 1.95400 2.58196 2.59466 2.85860 2.68130 2.87323 2.67209 2.96328 2.08988 2.08991 2.94583 2.08821 2.09448 2.66956 2.06789 2.67256 2.06784 2.08555 2.10065 2.10134 2.08723 2.06998 1.97574 1.80416 2.11623 2.03376 2.09789 2.15000 1.99728 2.10849 2.17689 1.97910 1.93204 1.90762 1.85963 1.90055 1.88200 1.93947 1.92888 1.90971 1.92554 1.88072 1.87777 2.08037 2.09249 2.11031 2.07078 2.09840 2.11398 1.99435 1.82223 1.95601 1.88152 1.91650 1.88658 1.93566 1.93056 1.87806 1.91314 1.91547 1.89008 2.09051 2.09641 2.09610 1.36473 -2.86733 -0.82960 -0.52046 1.60612 -2.61563 -3.01615 0.06784 3.04832 -0.05993 1.10328 -0.98559 -3.05603 -1.97883 2.21549 0.14505 -0.02545 3.12220 3.05455 -0.08098 -0.77995 -2.92376 1.29477 2.32680 0.18299 -1.88167 0.00925 -3.13826 -3.09541 0.04027 -1.52486 2.74147 0.69004 0.60487 -1.41198 2.81976 2.63051 0.61366 -1.43778 1.04718 -1.08955 3.11991 -3.09027 1.05618 -1.01754 -1.04487 3.10159 1.02786 -0.02394 3.13779 3.11153 -0.00993 0.03175 -3.12997 -3.10386 0.01760 -0.00014 0.00003 0.00000 0.00025 -0.00008 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00006 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00001 -0.00002 0.00004 -0.00004 -0.00002 0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00007 0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00013 0.00011 0.00047 -0.00013 0.00007 -0.00001 0.00006 -0.00006 -0.00009 -0.00001 -0.00001 0.00003 0.00019 0.00002 -0.00003 -0.00005 0.00001 0.00005 0.00001 0.00006 0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00025 0.00013 -0.00003 -0.00003 0.00007 -0.00009 -0.00011 0.00017 -0.00007 0.00001 0.00008 0.00005 -0.00013 0.00006 -0.00022 0.00011 0.00003 0.00009 -0.00001 0.00000 -0.00006 0.00002 0.00004 0.00002 0.00005 -0.00007 0.00003 0.00021 0.00007 -0.00009 -0.00021 0.00002 -0.00015 0.00000 -0.00001 -0.00005 0.00024 -0.00002 0.00005 0.00002 -0.00008 0.00051 0.00055 0.00072 -0.00120 -0.00137 -0.00139 0.00002 0.00010 -0.00081 0.00008 -0.00069 -0.00071 -0.00084 -0.00077 -0.00080 -0.00092 -0.00016 -0.00015 -0.00007 -0.00007 0.00075 0.00070 0.00062 -0.00019 -0.00024 -0.00032 -0.00020 -0.00034 0.00080 0.00065 -0.00032 -0.00053 -0.00038 -0.00032 -0.00053 -0.00038 -0.00029 -0.00050 -0.00035 0.00014 0.00028 0.00018 0.00020 0.00033 0.00024 0.00024 0.00037 0.00028 0.00004 0.00007 0.00003 0.00006 0.00013 0.00011 0.00028 0.00025 -0.00036 0.00007 -0.00007 0.00059 -0.00015 -0.00004 -0.00007 0.00005 0.00016 -0.00001 0.00029 -0.00001 -0.00001 0.00015 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00008 0.00008 0.00002 0.00000 0.00008 -0.00023 0.00026 -0.00005 -0.00013 0.00014 0.00004 -0.00018 0.00014 0.00006 -0.00013 0.00004 -0.00005 0.00007 0.00001 -0.00005 -0.00010 0.00015 -0.00016 0.00020 -0.00003 -0.00002 -0.00013 0.00014 0.00003 -0.00011 0.00008 0.00013 -0.00003 0.00016 -0.00013 0.00001 -0.00018 0.00002 0.00008 0.00027 -0.00033 0.00008 -0.00011 0.00003 0.00003 -0.00006 0.00112 0.00101 0.00086 0.00084 0.00049 0.00056 0.00072 0.00009 -0.00072 -0.00057 -0.00010 0.00001 0.00006 0.00056 0.00068 0.00072 0.00041 0.00051 -0.00027 -0.00018 -0.00039 -0.00008 -0.00008 -0.00055 -0.00024 -0.00024 0.00053 0.00054 0.00070 0.00071 -0.00014 -0.00010 0.00018 -0.00030 -0.00026 0.00002 -0.00029 -0.00024 0.00004 -0.00034 -0.00023 0.00006 -0.00061 -0.00050 -0.00021 -0.00062 -0.00051 -0.00022 -0.00042 -0.00022 -0.00052 -0.00031 -0.00004 -0.00024 -0.00005 -0.00025 -0.00049 0.00020 0.00004 0.00106 -0.00028 0.00003 -0.00008 0.00011 0.00009 -0.00010 0.00028 -0.00003 0.00003 0.00033 0.00003 -0.00007 -0.00006 0.00000 0.00007 0.00001 0.00006 0.00011 0.00011 0.00000 0.00000 0.00006 -0.00047 0.00039 -0.00008 -0.00016 0.00021 -0.00004 -0.00030 0.00031 -0.00001 -0.00012 0.00012 0.00000 -0.00006 0.00007 -0.00027 0.00001 0.00018 -0.00006 0.00018 -0.00003 -0.00008 -0.00011 0.00019 0.00005 -0.00006 0.00001 0.00016 0.00018 0.00023 -0.00022 -0.00020 -0.00016 -0.00013 0.00008 0.00026 -0.00038 0.00032 -0.00013 0.00008 0.00005 -0.00014 0.00163 0.00156 0.00158 -0.00036 -0.00087 -0.00083 0.00074 0.00019 -0.00153 -0.00049 -0.00079 -0.00070 -0.00078 -0.00021 -0.00012 -0.00020 0.00026 0.00036 -0.00034 -0.00024 0.00036 0.00062 0.00054 -0.00074 -0.00048 -0.00056 0.00034 0.00020 0.00150 0.00136 -0.00046 -0.00063 -0.00020 -0.00062 -0.00079 -0.00036 -0.00057 -0.00074 -0.00031 -0.00019 0.00005 0.00024 -0.00041 -0.00017 0.00003 -0.00038 -0.00013 0.00006 -0.00038 -0.00015 -0.00048 -0.00025 0.00009 -0.00014 0.00023 0.00000 2.75035 1.88724 2.77529 1.95506 2.58168 2.59468 2.85852 2.68141 2.87332 2.67199 2.96356 2.08986 2.08993 2.94616 2.08823 2.09441 2.66950 2.06788 2.67263 2.06785 2.08561 2.10076 2.10145 2.08723 2.06998 1.97580 1.80368 2.11661 2.03369 2.09773 2.15020 1.99723 2.10819 2.17720 1.97909 1.93191 1.90774 1.85963 1.90049 1.88206 1.93920 1.92890 1.90990 1.92548 1.88091 1.87774 2.08028 2.09238 2.11050 2.07083 2.09835 2.11399 1.99451 1.82240 1.95623 1.88130 1.91630 1.88642 1.93552 1.93064 1.87832 1.91276 1.91579 1.88995 2.09059 2.09646 2.09596 1.36636 -2.86577 -0.82802 -0.52081 1.60524 -2.61646 -3.01541 0.06803 3.04679 -0.06042 1.10249 -0.98629 -3.05682 -1.97903 2.21537 0.14485 -0.02519 3.12256 3.05421 -0.08122 -0.77959 -2.92314 1.29531 2.32606 0.18251 -1.88223 0.00959 -3.13807 -3.09391 0.04162 -1.52532 2.74085 0.68984 0.60425 -1.41277 2.81941 2.62994 0.61292 -1.43809 1.04698 -1.08951 3.12015 -3.09068 1.05601 -1.01751 -1.04525 3.10145 1.02792 -0.02432 3.13764 3.11104 -0.01018 0.03185 -3.13011 -3.10363 0.01760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000034 0.005346 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.952430e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 10 24 11 25 4 5 6 8 7 9 10 13 14 11 15 16 12 17 12 18 19 20 21 22 23 1.4557 0.9986 1.4686 1.034 1.3663 1.373 1.5127 1.4189 1.5204 1.414 1.5681 1.1059 1.1059 1.5589 1.105 1.1084 1.4127 1.0943 1.4143 1.0943 1.1036 1.1116 1.112 1.1045 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 10 11 4 3 3 6 3 3 7 4 4 4 10 10 13 5 5 5 11 11 15 4 4 12 5 5 12 1 1 1 6 6 19 2 2 2 7 7 21 8 8 9 1 2 3 4 4 4 5 5 5 6 6 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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 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 D54 D55 24 24 24 25 25 25 5 5 4 4 3 3 3 8 8 8 3 3 6 6 3 3 3 9 9 9 3 3 7 7 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 4 4 17 17 5 5 18 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 4 4 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 6 19 20 7 21 22 6 8 7 9 10 13 14 10 13 14 12 17 12 17 11 15 16 11 15 16 12 18 12 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 9 23 9 23 8 23 8 78.1931 -164.2856 -47.5325 -29.82 92.0236 -149.8648 -172.8127 3.8868 174.656 -3.4336 63.2131 -56.4703 -175.0978 -113.3783 126.9382 8.3107 -1.4583 178.889 175.0129 -4.6398 -44.6878 -167.5192 74.1849 133.3157 10.4843 -107.8115 0.53 -179.8093 -177.3537 2.307 -87.368 157.0749 39.5362 34.6564 -80.9006 161.5606 150.717 35.16 -82.3788 59.9988 -62.4267 178.7576 -177.0596 60.5149 -58.3008 -59.8667 177.7078 58.8922 -1.3718 179.7819 178.2773 -0.5691 1.8194 -179.334 -177.8381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,8,9,6,7,10,11,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,8.3,9.3,10.2/rA:25OON2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8s9;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.907225 0.000000 3.106748 3.082495 0.000000 2.937664 4.168240 1.351974 0.000000 4.203780 2.909314 1.352039 2.297565 0.000000 2.413573 4.959059 2.421050 1.492402 3.653490 0.000000 4.987496 2.413569 2.420849 3.653285 1.492343 4.839936 0.000000 3.959942 4.968735 2.417667 1.385513 2.728700 2.484832 4.220861 0.000000 5.014599 3.919261 2.417707 2.728669 1.385545 4.220894 2.485058 2.405168 0.000000 1.421921 4.973142 3.272670 2.520609 4.450678 1.531394 5.539903 3.333119 5.019429 0.000000 5.007166 1.421950 3.272508 4.450859 2.520616 5.539905 1.531349 5.020101 3.333815 5.856573 0.000000 4.900951 4.852856 2.795450 2.378396 2.378380 3.749761 3.749826 1.390554 1.390460 4.544556 4.545376 0.000000 2.650036 4.953986 2.518258 2.111448 3.842955 1.097722 4.787532 3.322214 4.672283 2.154710 5.560300 4.451596 0.000000 3.356975 6.004461 3.277153 2.136167 4.386816 1.096598 5.668016 2.635593 4.723869 2.163525 6.488544 3.993725 1.758145 0.000000 6.035330 3.358243 3.277876 4.387983 2.137799 5.669020 1.096572 4.725885 2.638589 6.489482 2.163540 3.996370 5.635906 6.390498 0.000000 4.967707 2.673921 2.516917 3.841383 2.110635 4.786321 1.097769 4.670839 3.321599 5.559704 2.155213 4.450491 4.485519 5.634061 1.756595 0.000000 4.348473 5.934971 3.396665 2.163618 3.813253 2.715828 5.305292 1.084648 3.390827 3.417760 6.068016 2.151821 3.685734 2.473007 5.793098 5.729227 0.000000 5.983143 4.310644 3.396730 3.813295 2.163619 5.305399 2.716111 3.390951 1.084722 6.067358 3.418557 2.151860 5.730790 5.791124 2.476434 3.685495 4.291421 0.000000 2.050981 5.857541 4.204152 3.458908 5.452385 2.166417 6.489696 4.263123 6.063866 1.094433 6.817624 5.545923 2.490865 2.472945 7.451882 6.394171 4.192705 7.124579 0.000000 2.052174 5.301647 3.716233 2.785153 4.688892 2.180792 5.893446 3.154691 4.984645 1.094998 6.121704 4.314837 3.074933 2.547913 6.788535 6.102014 3.036328 5.982978 1.781718 0.000000 5.383831 2.045034 3.741395 4.718869 2.802778 5.925468 2.180533 5.013953 3.170521 6.158576 1.094471 4.337841 6.131178 6.818414 2.533955 3.074972 6.013758 3.040787 7.182623 6.232876 0.000000 5.862323 2.054094 4.197810 5.447862 3.465170 6.477724 2.176107 6.067822 4.280054 6.800291 1.094464 5.559024 6.379392 7.442083 2.497270 2.489138 7.127867 4.218891 7.711791 7.132239 1.775599 0.000000 5.814641 5.763421 3.881289 3.370235 3.370214 4.632491 4.632610 2.151452 2.151356 5.359705 5.360715 1.085839 5.409843 4.710544 4.713469 5.408829 2.482312 2.482333 6.328538 4.969445 4.989885 6.346112 0.000000 0.972385 4.359930 4.019022 3.815613 5.025573 3.249021 5.752858 4.697790 5.767778 1.943553 5.572236 5.614691 3.533243 4.077950 6.811270 5.777143 4.980624 6.692368 2.276008 2.272314 5.869820 6.392428 6.457855 0.000000 3.845549 0.972425 3.088189 4.265606 3.170949 4.868727 2.560693 5.269255 4.386704 4.955157 1.949585 5.308140 4.651711 5.935442 3.547840 2.397396 6.234318 4.864355 5.730834 5.472211 2.844171 2.299477 6.295038 4.357534 0.000000 1.2079372 0.7314535 0.5086858 -9.92691 -9.92669 -9.90901 -9.89830 -9.89824 -9.88636 -9.88635 -0.93308 -0.92681 -0.86652 -0.73257 -0.72932 -0.68638 -0.64742 -0.58160 -0.57934 -0.54044 -0.51962 -0.46320 -0.45616 -0.44300 -0.43553 -0.41371 -0.39802 -0.38992 -0.37792 -0.36445 -0.35648 -0.35039 -0.32623 -0.31591 -0.30769 -0.30080 -0.26642 -0.25856 -0.24538 -0.22320 -0.20484 -0.20054 -0.18599 -0.04525 -0.03259 0.05436 0.07103 0.09518 0.10651 0.11543 0.11570 0.12380 0.12847 0.13135 0.15001 0.15323 0.15767 0.16750 0.17503 0.18943 0.19580 0.19944 0.21119 0.21575 0.22826 0.23806 0.24506 0.25596 0.28223 0.28308 0.29358 0.29983 0.32348 0.32662 0.35530 0.35819 0.36548 0.37182 0.37623 0.38894 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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 -18.74239 -18.73612 -13.97827 -9.93533 -9.93144 -9.92691 -9.92669 -9.90901 -9.89830 -9.89824 -9.88636 -9.88635 -0.93308 -0.92681 -0.86652 -0.73257 -0.72932 -0.68638 -0.64742 -0.58160 -0.57934 -0.54044 -0.51962 -0.46320 -0.45616 -0.44300 -0.43553 -0.41371 -0.39802 -0.38992 -0.37792 -0.36445 -0.35648 -0.35039 -0.32623 -0.31591 -0.30769 -0.30080 -0.26642 -0.25856 -0.24538 -0.22320 -0.20484 -0.20054 -0.18599 -0.04525 -0.03259 0.05436 0.07103 0.09518 0.10651 0.11543 0.11570 0.12380 0.12847 0.13135 0.15001 0.15323 0.15767 0.16750 0.17503 0.18943 0.19580 0.19944 0.21119 0.21575 0.22826 0.23806 0.24506 0.25596 0.28223 0.28308 0.29358 0.29983 0.32348 0.32662 0.35530 0.35819 0.36548 0.37182 0.37623 0.38894 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1.418883 2.794040 2.578982 4.308133 0.000000 5.535094 4.358652 2.423494 2.807342 1.414011 4.314419 2.600125 2.445439 0.000000 1.455680 3.833782 3.085103 2.575055 4.316100 1.568103 5.175486 3.649265 5.058764 0.000000 4.180716 1.468601 2.848874 4.122841 2.539713 4.905245 1.558867 4.994152 3.758015 4.749319 0.000000 5.600751 5.167690 2.795936 2.442208 2.432487 3.854093 3.866694 1.412670 1.414258 4.783034 4.844957 0.000000 2.593799 4.054673 2.736176 2.166537 4.076256 1.105918 5.021552 3.337723 4.835408 2.160998 5.067528 4.527709 0.000000 3.413396 5.192564 3.364349 2.148755 4.530971 1.105932 5.792744 2.663614 4.839726 2.192067 5.938578 4.068798 1.787498 0.000000 5.913332 3.446769 3.359944 4.532601 2.170387 5.787157 1.105033 4.859827 2.723614 6.090032 2.201786 4.120553 6.039604 6.656151 0.000000 5.258693 2.720897 2.824799 4.126241 2.158874 5.163601 1.108354 4.804067 3.232097 5.632858 2.170809 4.437509 5.095597 6.115250 1.785985 0.000000 5.115061 5.853937 3.400762 2.181329 3.888017 2.811572 5.400412 1.094278 3.443752 3.907984 6.028048 2.186632 3.618426 2.439935 5.942159 5.877242 0.000000 6.502695 4.999439 3.410784 3.901107 2.180557 5.406394 2.847703 3.444774 1.094252 6.093189 4.124229 2.190267 5.909308 5.921757 2.531004 3.465870 4.361404 0.000000 2.033806 4.815493 4.136386 3.464062 5.390740 2.176047 6.273530 4.394447 6.063396 1.103624 5.808926 5.639324 2.608907 2.350601 7.193582 6.695809 4.414029 7.111385 0.000000 2.137933 3.989653 3.185291 2.694586 4.178072 2.208164 5.067119 3.493675 4.756359 1.111616 4.611164 4.470396 3.070480 2.683604 5.843368 5.721579 3.768559 5.721601 1.793228 0.000000 4.225488 2.131463 3.145183 4.217040 2.807887 5.000547 2.197813 4.947619 3.782662 4.636218 1.111979 4.769097 5.378030 5.961096 2.542888 3.094284 5.926394 4.115659 5.674829 4.249048 0.000000 4.973517 2.087568 3.888190 5.195523 3.491518 5.930841 2.193987 6.068185 4.651639 5.715846 1.104513 5.839160 5.997251 6.987203 2.527016 2.492870 7.114512 4.847366 6.740452 5.610420 1.796519 0.000000 6.613393 6.234188 3.891242 3.438764 3.430337 4.751165 4.771680 2.179064 2.180302 5.692385 5.813956 1.095387 5.461151 4.780158 4.847931 5.341513 2.524458 2.529224 6.469096 5.306501 5.667573 6.771191 0.000000 0.998580 2.050197 2.833513 3.275588 3.854728 2.926943 4.092009 4.583486 5.020803 2.064342 3.213377 5.319067 3.026144 3.933475 5.053638 4.469630 5.238068 5.906347 2.895467 2.401075 3.281624 3.985129 6.366662 0.000000 2.662694 1.034013 1.636905 2.763520 2.361619 3.188475 2.390849 4.001839 3.729114 3.226124 1.981994 4.373924 3.148541 4.280200 3.460552 2.598433 4.921652 4.521132 4.251733 3.481806 2.564334 2.849754 5.463577 1.903263 0.000000 1.0371627 0.9162346 0.5140618 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4633 LenP2D= 16134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.16D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.951847239284 -555.005963910431 -0.054116671147 -555.181590135125 -0.175626224694 -555.192533953670 -0.010943818545 -555.195556855614 -0.003022901944 -555.196469304657 -0.000912449043 -555.196498593970 -0.000029289313 -555.196500748985 -0.000002155016 -555.196582689476 -0.000081940490 -555.196583235402 -0.000000545926 -555.196583144727 0.000000090675 -555.196583353405 -0.000000208679 -555.196583358397 -0.000000004992 -555.196583358498 -0.000000000100 -555.196583358527 -0.000000000029 -555.196583358536 -0.000000000009 -555.196583359 16 5.534166214130e+02 -2.708505304113e+03 8.942850140405e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.70510087e-01 -6.55229291e-01 -1.02871409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024454604 0.012916110 0.007878283 -0.010567536 0.014688103 -0.024267516 0.001222195 0.000281962 0.006646252 -0.016324906 0.015309385 0.008476620 0.016737871 0.014288306 0.008909647 -0.005654030 0.007994843 0.007024093 0.010066719 -0.000963404 0.010092902 -0.001486708 -0.013039045 -0.009484236 0.002166959 -0.013344122 -0.009469538 -0.009846347 -0.010130486 0.003511249 0.006453618 -0.007390914 0.004362451 0.000445513 -0.017313794 -0.011933608 0.000241754 0.005415990 0.002631692 -0.006031581 -0.003328818 -0.002266199 0.005708582 -0.005006065 -0.000514554 -0.000992330 0.004763399 0.004683322 -0.006835125 -0.001380223 -0.000005186 0.006767460 -0.001256820 -0.000098725 -0.013773660 -0.002265283 0.005339949 -0.005494701 -0.011820057 -0.007055262 -0.001324942 -0.001600462 -0.005948868 0.013751416 -0.001374752 0.004452369 0.000108250 -0.006437492 -0.003357138 0.000156695 0.013427262 -0.010964363 -0.009949770 0.007566378 0.011356364 0.024454604 0.009091724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.229850387272 -555.229867432205 -0.000017044933 -555.229866715419 0.000000716786 -555.229867687266 -0.000000971847 -555.229867712718 -0.000000025452 -555.229867720481 -0.000000007763 -555.229867720741 -0.000000000260 -555.229867720787 -0.000000000046 -555.229867720781 0.000000000006 -555.229867721 9 5.525362316067e+02 -2.714747225866e+03 8.973360300207e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 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 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 -18.733368 -18.724785 -14.019745 -9.967251 -9.965446 -9.942653 -9.941866 -9.939522 -9.931923 -9.930944 -9.914665 -9.906377 -0.908619 -0.898538 -0.881229 -0.748102 -0.747341 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5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13232 0.85955 0.94199 0.90177 1.04388 1.09640 1.30667 0.25108 0.39179 0.52936 1.13233 0.85951 0.94021 0.91948 1.04627 1.15723 1.23569 0.29253 0.42282 0.45866 1.15961 0.83048 0.86305 0.78810 0.94297 1.11989 0.90873 -0.08365 0.39078 0.32492 1.17447 0.81399 0.77344 0.35648 0.88252 0.90647 0.75112 -0.07024 0.01838 0.18072 1.17447 0.81399 0.77207 0.34956 0.87714 0.90475 0.75603 -0.11904 -0.02950 0.17427 1.17426 0.81414 0.72540 0.66903 0.87718 0.89438 0.91247 0.14477 0.11338 0.17861 1.17423 0.81418 0.72276 0.67431 0.88287 0.87948 0.92555 0.17038 0.11112 0.21576 1.17437 0.81410 0.75289 0.53947 0.93774 0.90233 0.78133 0.15384 0.08043 0.22732 1.17437 0.81410 0.75207 0.54185 0.93613 0.90095 0.78627 0.15043 0.07929 0.23032 1.17445 0.81429 0.74518 0.60117 0.90665 0.77191 0.88984 0.19445 0.07546 0.14243 1.17444 0.81428 0.74263 0.61003 0.83000 0.84127 0.90017 0.13456 0.10923 0.14248 1.17445 0.81413 0.76223 0.50148 0.91846 0.92957 0.74312 -0.06781 0.15446 0.22305 0.50414 0.24547 0.51226 0.28959 0.51113 0.27094 0.50588 0.24718 0.51409 0.24060 0.51375 0.24034 0.51738 0.26266 0.51390 0.29959 0.51441 0.30402 0.51675 0.26804 0.51456 0.24378 0.46824 0.17252 0.44770 0.16369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C H H H H H H H H H H H H H -0.454807 -0.464726 -0.244866 0.212648 0.326266 -0.503613 -0.570649 -0.363819 -0.365776 -0.315814 -0.299103 -0.153142 0.250389 0.198151 0.217925 0.246943 0.245313 0.245911 0.219961 0.186510 0.181563 0.215212 0.241665 0.359237 0.388620 0.00000 3.76188984e-01 -2.49567855e+00 -5.65181860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9562 -6.3434 -1.4365 6.5739 -61.5688 -83.0250 -73.2186 3.7426 -0.3096 -0.7002 11.0353 -10.4209 -0.6144 3.7426 -0.3096 -0.7002 13.1945 -92.4315 -8.9750 16.4322 -19.7831 -6.1294 2.0999 -0.7843 -18.4428 -1.2718 -1291.3193 -1390.2311 -161.6119 60.4189 -17.2161 84.2104 -0.9088 -21.2127 -18.3539 -475.1386 -264.0948 -259.2814 -5.8049 -16.0858 9.3477 0 -555.2298677 7.043E-9 5.41E-5 8.2044912,-7.7476775,-0.4568138,2.7825588,-0.2301617,-0.5206167 C01 [X(C9H13N1O2)] 0.376189 -2.4956785 -0.5651819 @ -0.000109975 -0.000101945 -0.000001817 0.000125123 0.000154693 -0.000068371 -0.000044220 -0.000079470 -0.000026430 0.000009054 0.000078184 0.000055932 0.000011248 0.000000350 0.000025898 0.000007842 -0.000052002 0.000011880 0.000018145 -0.000003421 0.000014998 0.000030913 -0.000052622 -0.000021958 -0.000031681 -0.000000185 -0.000025956 0.000100058 0.000187200 0.000047927 -0.000010826 0.000074485 0.000038498 -0.000018530 0.000016278 -0.000003673 0.000013725 -0.000002670 0.000002049 -0.000004674 0.000003765 0.000006091 0.000005586 0.000000338 -0.000012936 0.000005769 -0.000016221 -0.000017989 -0.000008740 0.000019818 -0.000009224 0.000009216 0.000004716 0.000003755 -0.000008185 -0.000003550 0.000001203 -0.000006209 -0.000015738 -0.000019825 0.000002524 -0.000018684 -0.000024740 0.000011866 0.000002645 -0.000026365 0.000004985 0.000000302 -0.000009131 0.000028621 -0.000003734 -0.000019666 -0.000141635 -0.000192530 0.000079849 154.10179999999997 AuxInfo=1/0/N:12,8,9,6,7,10,11,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,8.3,9.3,10.2/rA:25OON2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8s9;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000070645 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,8,9,6,7,10,11,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,8.3,9.3,10.2/rA:25OON2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8s9;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11111.inp" -scrdir="/scratch/" chk=000070645-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 000070645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000072 0.038056 0.014263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.306146e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.6451016136 146 340 146 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,8,9,6,7,10,11,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,8.3,9.3,10.2/rA:25OON2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8s9;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.985821 0.000000 3.280139 2.574012 0.000000 3.343019 3.729936 1.366317 0.000000 4.477877 2.978107 1.373032 2.387158 0.000000 2.540536 4.095323 2.449738 1.512707 3.734679 0.000000 4.927376 2.494119 2.433957 3.721406 1.520446 4.859136 0.000000 4.644806 4.917273 2.414627 1.418883 2.794039 2.578982 4.308132 0.000000 5.535093 4.358652 2.423494 2.807342 1.414011 4.314419 2.600125 2.445439 0.000000 1.455680 3.833782 3.085103 2.575055 4.316100 1.568103 5.175486 3.649265 5.058764 0.000000 4.180716 1.468602 2.848874 4.122842 2.539713 4.905245 1.558867 4.994152 3.758015 4.749319 0.000000 5.600751 5.167690 2.795935 2.442207 2.432486 3.854093 3.866694 1.412670 1.414257 4.783034 4.844957 0.000000 2.593799 4.054673 2.736177 2.166537 4.076256 1.105918 5.021553 3.337723 4.835408 2.160998 5.067529 4.527708 0.000000 3.413396 5.192564 3.364348 2.148755 4.530970 1.105931 5.792743 2.663614 4.839726 2.192066 5.938578 4.068798 1.787498 0.000000 5.913333 3.446770 3.359944 4.532602 2.170388 5.787158 1.105033 4.859827 2.723615 6.090033 2.201786 4.120553 6.039605 6.656151 0.000000 5.258693 2.720897 2.824799 4.126242 2.158875 5.163601 1.108355 4.804067 3.232098 5.632858 2.170809 4.437509 5.095597 6.115249 1.785985 0.000000 5.115061 5.853937 3.400762 2.181329 3.888016 2.811572 5.400411 1.094277 3.443751 3.907984 6.028048 2.186631 3.618427 2.439936 5.942159 5.877242 0.000000 6.502695 4.999439 3.410784 3.901108 2.180557 5.406394 2.847702 3.444774 1.094252 6.093189 4.124229 2.190268 5.909309 5.921757 2.531004 3.465870 4.361404 0.000000 2.033806 4.815494 4.136387 3.464063 5.390741 2.176047 6.273530 4.394447 6.063396 1.103625 5.808927 5.639325 2.608907 2.350601 7.193583 6.695810 4.414029 7.111385 0.000000 2.137933 3.989653 3.185291 2.694586 4.178071 2.208164 5.067119 3.493675 4.756358 1.111615 4.611165 4.470395 3.070479 2.683602 5.843369 5.721579 3.768558 5.721601 1.793228 0.000000 4.225487 2.131463 3.145183 4.217041 2.807888 5.000547 2.197812 4.947619 3.782662 4.636218 1.111979 4.769097 5.378030 5.961096 2.542889 3.094284 5.926394 4.115659 5.674829 4.249048 0.000000 4.973516 2.087568 3.888190 5.195523 3.491518 5.930841 2.193987 6.068185 4.651639 5.715846 1.104512 5.839160 5.997251 6.987202 2.527016 2.492870 7.114511 4.847365 6.740452 5.610420 1.796518 0.000000 6.613393 6.234188 3.891242 3.438764 3.430337 4.751165 4.771679 2.179064 2.180302 5.692385 5.813957 1.095388 5.461151 4.780158 4.847931 5.341514 2.524458 2.529225 6.469097 5.306501 5.667573 6.771191 0.000000 0.998579 2.050197 2.833513 3.275588 3.854729 2.926943 4.092009 4.583486 5.020803 2.064342 3.213378 5.319067 3.026144 3.933474 5.053639 4.469630 5.238067 5.906347 2.895467 2.401075 3.281623 3.985129 6.366662 0.000000 2.662694 1.034013 1.636905 2.763521 2.361619 3.188475 2.390849 4.001839 3.729114 3.226124 1.981995 4.373923 3.148542 4.280200 3.460551 2.598432 4.921652 4.521131 4.251734 3.481806 2.564334 2.849753 5.463577 1.903263 0.000000 C9H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,8,9,6,7,10,11,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,8.3,9.3,10.2/rA:25OON2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8s9;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0371626 0.9162347 0.5140618 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= 24601 LenC2= 4633 LenP2D= 16134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.16D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -555.022379898351 -555.041422306534 -0.019042408183 -555.197816889870 -0.156394583336 -555.222488671275 -0.024671781405 -555.227981343306 -0.005492672030 -555.229707392540 -0.001726049234 -555.229795105953 -0.000087713413 -555.229802926527 -0.000007820574 -555.229803898698 -0.000000972172 -555.229855490740 -0.000051592042 -555.229855696756 -0.000000206016 -555.229855681599 0.000000015158 -555.229855704476 -0.000000022877 -555.229855705205 -0.000000000729 -555.229855705297 -0.000000000093 -555.229855705311 -0.000000000014 -555.229855705319 -0.000000000008 -555.229855705 17 5.525362255298e+02 -2.714747203278e+03 8.973360204297e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.20D+02 7.73D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 5.29D+01 1.54D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 1.66D-01 4.76D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 3.90D-05 6.63D-04. 39 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 4.82D-09 9.11D-06. 3 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 7.28D-13 1.04D-07. 1 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 3.63D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 343 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.131 -3.527 129.438 -5.941 -4.978 67.879 237.225 -3.880 234.282 -20.687 -20.591 112.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT982S Fri Jun 9 02:53:35 2017 -18.73338 -18.72478 -14.01976 -9.96726 -9.96545 -9.94265 -9.94186 -9.93952 -9.93193 -9.93094 -9.91466 -9.90637 -0.90862 -0.89854 -0.88123 -0.74810 -0.74734 -0.69224 -0.65960 -0.59408 -0.59047 -0.55731 -0.53846 -0.47183 -0.46180 -0.44836 -0.43049 -0.42769 -0.40614 -0.39470 -0.38295 -0.37415 -0.36629 -0.35554 -0.34865 -0.33917 -0.32685 -0.31857 -0.28619 -0.27618 -0.25752 -0.24344 -0.21594 -0.19989 -0.19705 -0.08263 -0.06295 0.05853 0.06254 0.08554 0.09504 0.10041 0.10597 0.10735 0.11133 0.12414 0.13473 0.14279 0.14528 0.15923 0.17046 0.17856 0.18680 0.19076 0.19675 0.20662 0.22087 0.22509 0.24123 0.24832 0.25701 0.26311 0.27953 0.28670 0.30237 0.31334 0.32481 0.33281 0.33668 0.34183 0.34528 0.35643 0.36151 0.36553 0.36902 0.40243 0.40797 0.41156 0.42298 0.43119 0.43853 0.45989 0.47899 0.51179 0.53370 0.57216 0.58407 0.59460 0.59496 0.62858 0.65427 0.70284 0.71463 0.71756 0.79681 0.83429 0.86255 0.86549 0.88598 0.90337 0.91649 0.93239 0.94329 0.95370 0.97647 0.99396 1.01474 1.04998 1.08763 1.10429 1.10561 1.12320 1.13262 1.13908 1.15153 1.21871 1.23159 1.24785 1.29803 1.34921 1.39827 1.44735 1.63760 1.70304 22.32812 22.46243 22.49922 22.52887 22.55345 22.62174 22.64647 22.66562 22.72376 31.53249 41.50510 41.55161 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C H H H H H H H H H H H H H -0.454843 -0.464769 -0.244872 0.212729 0.326052 -0.503608 -0.570598 -0.363804 -0.365678 -0.315752 -0.299033 -0.153090 0.250345 0.198132 0.217913 0.246935 0.245332 0.245902 0.219964 0.186485 0.181550 0.215223 0.241659 0.359240 0.388588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.095603 -0.076181 -0.244872 0.212729 0.326052 -0.055132 -0.105751 -0.118472 -0.119776 0.090697 0.097740 0.088569 0.00000 -1.54496978e+00 -2.01234279e+00 5.03399723e-01 1.33130713e+02 -3.52706408e+00 1.29437507e+02 -5.94101616e+00 -4.97806034e+00 6.78793979e+01 -5.9167 -0.0009 -0.0008 -0.0005 2.2844 7.9358 44.5056 68.3480 88.4906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4577 68.3260 88.4869 151.1090 152.8086 169.0936 254.6285 269.5887 326.6950 355.1202 422.7824 442.7387 471.4684 521.9369 570.3645 620.7476 657.1230 695.7817 750.4520 801.4431 831.2834 842.4018 860.0695 905.3149 911.4779 931.7511 985.6388 994.3700 995.4274 1008.7754 1012.0064 1028.8254 1057.1249 1083.9323 1158.0407 1171.0301 1172.6779 1189.5559 1201.3216 1240.0582 1256.9298 1300.0879 1311.4661 1326.0884 1343.7563 1355.7793 1376.5856 1406.2439 1442.7027 1445.0625 1451.6984 1466.5831 1485.8124 1551.8653 1581.0657 1590.3650 2783.8072 2948.2078 2954.2298 2988.0607 3002.3777 3048.9764 3060.2777 3060.9285 3066.7310 3137.7131 3156.0932 3168.9518 3407.6412 4.1009 5.7279 4.4236 3.6350 2.6562 3.8086 2.6282 2.7766 4.6514 4.8673 2.5660 2.1211 3.2298 4.1488 3.2507 1.2317 2.6643 5.2402 1.8185 1.7419 2.4414 2.7499 2.4958 1.3425 1.2521 2.0513 4.9684 1.3658 4.1641 2.2702 3.6345 2.6683 1.9946 1.6848 1.1924 1.1715 1.1143 1.2337 1.1796 1.5305 2.0053 1.8825 1.5101 1.9153 1.3295 1.4975 1.1984 2.7332 1.2228 1.2209 1.7641 1.0911 1.0805 1.6910 2.9405 3.9887 1.0702 1.0695 1.0673 1.0622 1.0600 1.0960 1.0984 1.0986 1.1001 1.0874 1.0929 1.1001 1.0690 0.0048 0.0158 0.0204 0.0489 0.0365 0.0642 0.1004 0.1189 0.2925 0.3617 0.2702 0.2450 0.4230 0.6659 0.6231 0.2796 0.6778 1.4947 0.6034 0.6592 0.9940 1.1498 1.0878 0.6483 0.6129 1.0492 2.8438 0.7956 2.4310 1.3611 2.1931 1.6640 1.3133 1.1663 0.9422 0.9465 0.9028 1.0286 1.0030 1.3866 1.8666 1.8747 1.5303 1.9844 1.4144 1.6218 1.3380 3.1845 1.4996 1.5021 2.1904 1.3827 1.4055 2.3993 4.3309 5.9439 4.8863 5.4771 5.4883 5.5875 5.6295 6.0031 6.0610 6.0644 6.0957 6.3074 6.4143 6.5088 7.3140 1.7107 2.8479 3.2080 0.6158 2.7984 7.7938 1.3071 2.7267 5.0780 4.8698 4.7179 10.0739 9.2946 0.8446 3.0114 207.2550 36.5876 4.0809 23.5809 30.8515 7.0813 9.0322 3.1140 4.7075 76.2581 13.2697 4.9996 2.5329 29.1930 12.5108 116.1762 15.1999 11.2437 25.8811 6.8393 2.7404 2.3523 7.3417 51.1562 18.6345 2.1041 0.7116 12.4285 2.6222 12.9097 10.9519 8.7507 0.8212 2.4322 22.1683 80.7535 3.7017 2.3267 87.0814 126.8036 18.8571 669.1111 51.9830 79.0545 16.4198 18.6062 52.4865 32.0181 36.5549 32.0975 4.7963 14.5495 11.9367 198.1857 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.07 0.22 -0.01 -0.01 0.08 -0.02 0.01 -0.17 0.00 0.03 -0.10 -0.01 0.01 -0.07 -0.01 0.04 -0.17 -0.02 -0.01 -0.12 0.05 0.06 0.08 0.05 0.04 0.11 0.04 -0.13 -0.05 -0.07 -0.01 -0.04 0.07 0.06 0.18 -0.07 0.19 -0.12 -0.02 0.03 -0.34 -0.05 -0.01 -0.20 0.07 0.00 -0.13 0.07 0.08 0.13 0.06 0.05 0.19 0.06 -0.10 -0.19 0.13 -0.35 -0.05 -0.17 -0.01 -0.03 -0.07 -0.01 -0.08 0.11 0.09 0.32 -0.09 -0.16 0.22 -0.03 0.04 -0.06 -0.04 0.07 -0.23 0.12 -0.15 0.35 -0.01 -0.03 -0.11 -0.01 -0.01 0.02 -0.02 0.00 -0.14 0.00 -0.02 0.06 0.04 0.02 -0.17 -0.02 0.02 0.12 -0.03 0.03 -0.06 -0.02 0.12 -0.05 -0.01 -0.09 0.09 -0.03 0.04 0.07 0.03 -0.14 0.01 0.01 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