Gaussian 09 GINC-KIMIK2031 CBGUSER 000148188 EM64L-G09RevD.01 23-Jul-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 154.10179999999997 0 1 AuxInfo=1/0/N:11,10,9,8,12,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2/rA:21OON2CCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s6;s5;s7s8;s7;s10;s3s11;s4;s5;s8;s9;s10;s1;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32630.inp" -scrdir="/scratch/" chk=000148188.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 000148188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 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 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 4 18 5 19 6 12 5 6 13 8 14 7 9 10 9 15 16 11 17 12 20 21 1.4279 0.9725 1.4267 0.9727 1.3564 1.3512 1.5402 1.5092 1.0967 1.5023 1.0958 1.3985 1.462 1.3954 1.3396 1.0863 1.0843 1.39 1.0871 1.3836 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 1 1 1 5 5 6 2 2 2 4 4 8 3 3 4 6 6 9 5 5 9 7 7 8 7 7 11 10 10 12 3 3 11 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 12 5 6 13 6 13 13 4 8 14 8 14 14 4 7 7 9 10 10 9 15 15 8 16 16 11 17 17 12 20 20 11 21 21 107.504 108.1797 117.0549 109.2887 106.5684 107.9232 113.6886 110.2386 108.9232 109.8386 107.3233 107.1998 113.7804 109.8002 108.6657 116.8284 123.0314 120.0657 120.7607 118.0103 121.229 123.0617 117.7512 119.1825 120.1857 118.9699 120.7896 119.8501 120.91 119.2391 117.9641 120.9674 121.0686 124.087 115.1408 120.7718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 12 12 6 6 1 1 1 6 6 6 13 13 13 1 1 5 5 13 13 2 2 4 4 14 14 3 3 4 4 6 6 10 10 6 6 9 9 5 5 15 15 7 7 17 17 10 10 20 20 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 5 5 5 6 6 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 5 6 13 4 8 14 4 7 11 21 2 8 14 2 8 14 2 8 14 3 7 3 7 3 7 9 15 9 15 9 15 9 10 9 10 8 16 8 16 11 17 11 17 7 16 7 16 12 20 12 20 3 21 3 21 -61.7874 174.9677 58.1063 55.4852 -68.6796 174.7371 177.0529 0.1961 -0.4485 179.776 153.6885 -85.9871 36.0427 -87.3998 32.9246 154.9544 35.2294 155.5539 -82.4164 -82.1739 94.7813 157.3702 -25.6746 34.0201 -149.0246 101.0539 -78.1526 -20.6765 160.117 -143.3313 37.4623 -179.7588 0.2357 3.4822 -176.5232 11.5867 -171.0846 -168.4077 8.921 -0.4375 179.8875 179.5571 -0.1179 -1.9758 -179.2553 177.2199 -0.0596 0.2124 -179.7439 179.8929 -0.0634 0.2485 -179.9881 -179.7952 -0.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3927 LenP2D= 14202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.48D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00483 0.00574 0.01167 0.01464 0.01711 0.01832 0.01936 0.02185 0.02230 0.02245 0.02255 0.02303 0.03587 0.04150 0.04951 0.05902 0.06489 0.07521 0.08355 0.15223 0.15411 0.15980 0.15985 0.15998 0.16037 0.17036 0.17402 0.19624 0.20546 0.21761 0.22304 0.23074 0.23660 0.24886 0.28042 0.31095 0.32269 0.34139 0.35136 0.35246 0.35333 0.35353 0.35434 0.35546 0.36880 0.38399 0.41362 0.42675 0.44747 0.46217 0.47511 0.52640 0.52765 0.53242 0.54622 0.55914 RFO step: Lambda=-3.78695389D-07. 1 2 3 0.00097978 0.00000151 0.00000000 0.00000415 0.00000385 0.00000385 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D54 D55 2.80614 1.87621 2.81570 1.87572 2.58026 2.58080 2.91984 2.87295 2.09313 2.85718 2.08320 2.69795 2.77584 2.68201 2.58028 2.07035 2.07459 2.66514 2.07184 2.67355 2.06809 2.07047 1.87023 1.89178 2.05864 1.84504 1.89611 1.91435 2.01090 1.88733 1.90807 1.93854 1.90489 1.80642 2.00502 1.85756 1.94093 2.02223 2.15138 2.10692 2.08726 2.05304 2.14289 2.13303 2.03751 2.11058 2.12959 2.05253 2.10101 2.08499 2.09332 2.10487 2.07244 2.11494 2.09581 2.14587 2.02532 2.11199 -3.12053 0.99510 -1.08960 1.39532 -0.83275 -2.90094 3.06411 0.00032 0.00181 -3.13880 2.48917 -1.62154 0.53458 -1.70023 0.47224 2.62836 0.43999 2.61245 -1.51461 -1.36393 1.70200 2.85378 -0.36347 0.72469 -2.49257 1.85268 -1.22037 -0.33739 2.87275 -2.44847 0.76167 3.14142 -0.00182 0.08127 -3.06198 0.08886 -3.06458 -3.05099 0.07875 0.00124 -3.14102 3.14113 -0.00113 0.05153 -3.07790 3.12175 -0.00767 0.00070 3.14047 -3.14022 -0.00045 -0.00233 3.13823 3.14106 -0.00156 -0.00008 -0.00006 -0.00013 -0.00011 0.00009 -0.00006 0.00012 -0.00006 -0.00001 0.00005 -0.00012 -0.00007 0.00006 0.00003 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00007 0.00001 -0.00002 0.00010 -0.00007 0.00001 0.00000 0.00002 -0.00005 0.00010 -0.00002 -0.00003 -0.00006 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00003 -0.00005 0.00005 -0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00004 0.00005 0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00006 0.00005 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00006 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00056 0.00003 -0.00034 -0.00012 0.00028 -0.00019 0.00023 0.00011 0.00008 0.00024 -0.00019 -0.00036 0.00014 0.00009 -0.00012 0.00000 -0.00006 -0.00009 -0.00002 0.00010 -0.00003 0.00000 0.00007 0.00019 -0.00010 0.00022 -0.00006 0.00000 -0.00003 0.00051 -0.00061 0.00071 -0.00018 -0.00022 -0.00024 0.00037 -0.00043 -0.00032 0.00000 0.00034 -0.00012 0.00008 0.00004 0.00035 -0.00015 -0.00017 -0.00009 0.00013 -0.00004 -0.00001 0.00003 -0.00003 -0.00009 0.00009 0.00000 0.00011 0.00010 -0.00019 -0.00039 -0.00045 0.00032 -0.00488 -0.00495 -0.00426 -0.00019 -0.00040 0.00059 -0.00106 -0.00098 -0.00083 -0.00125 -0.00092 -0.00076 -0.00119 -0.00134 -0.00119 -0.00162 0.00029 0.00048 0.00008 0.00026 -0.00010 0.00008 0.00121 0.00082 0.00059 0.00020 0.00061 0.00022 0.00042 0.00025 0.00024 0.00007 -0.00035 -0.00015 -0.00017 0.00003 -0.00026 -0.00002 -0.00044 -0.00020 -0.00004 -0.00025 0.00037 0.00016 0.00044 0.00011 0.00020 -0.00013 -0.00062 0.00111 -0.00029 0.00144 0.00002 -0.00011 -0.00026 -0.00008 0.00004 -0.00003 0.00002 -0.00012 -0.00002 0.00007 -0.00009 0.00001 0.00005 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00023 -0.00013 -0.00003 0.00025 -0.00009 0.00031 -0.00003 -0.00002 -0.00037 0.00023 0.00015 -0.00007 -0.00004 -0.00008 -0.00020 0.00001 -0.00002 -0.00005 0.00004 0.00004 -0.00008 0.00003 0.00000 0.00000 -0.00009 0.00006 0.00002 -0.00003 -0.00003 0.00006 -0.00002 0.00005 -0.00003 0.00006 -0.00008 0.00002 -0.00111 -0.00116 -0.00084 0.00087 0.00063 0.00083 -0.00051 0.00021 -0.00024 0.00027 -0.00011 0.00026 -0.00009 -0.00006 0.00031 -0.00004 -0.00058 -0.00021 -0.00056 0.00032 -0.00038 0.00009 -0.00061 0.00042 -0.00028 0.00072 0.00024 0.00032 -0.00017 0.00061 0.00013 -0.00045 -0.00014 0.00031 0.00062 0.00034 0.00009 0.00002 -0.00024 0.00009 -0.00018 0.00041 0.00013 -0.00065 -0.00039 -0.00015 0.00011 -0.00012 -0.00023 0.00016 0.00005 0.00020 -0.00034 0.00031 -0.00023 -0.00054 -0.00007 -0.00059 -0.00020 0.00032 -0.00021 0.00025 -0.00001 0.00005 0.00031 -0.00028 -0.00036 0.00018 0.00010 -0.00009 0.00000 -0.00006 -0.00008 -0.00003 0.00012 -0.00004 0.00002 0.00030 0.00007 -0.00013 0.00046 -0.00015 0.00031 -0.00004 0.00048 -0.00099 0.00094 -0.00004 -0.00029 -0.00026 0.00028 -0.00063 -0.00032 -0.00002 0.00030 -0.00008 0.00012 -0.00004 0.00039 -0.00015 -0.00018 -0.00017 0.00019 -0.00002 -0.00004 0.00001 0.00003 -0.00011 0.00014 -0.00003 0.00017 0.00001 -0.00018 -0.00149 -0.00162 -0.00052 -0.00400 -0.00433 -0.00343 -0.00071 -0.00019 0.00035 -0.00079 -0.00109 -0.00057 -0.00134 -0.00098 -0.00046 -0.00123 -0.00192 -0.00140 -0.00218 0.00062 0.00009 0.00017 -0.00036 0.00033 -0.00020 0.00193 0.00106 0.00091 0.00003 0.00122 0.00034 -0.00003 0.00011 0.00055 0.00068 -0.00001 -0.00007 -0.00015 -0.00021 -0.00017 -0.00021 -0.00004 -0.00007 -0.00070 -0.00064 0.00022 0.00028 0.00032 -0.00012 0.00035 -0.00008 -0.00042 0.00077 0.00001 0.00121 2.80560 1.87614 2.81511 1.87552 2.58057 2.58059 2.92009 2.87294 2.09318 2.85749 2.08292 2.69759 2.77602 2.68211 2.58020 2.07035 2.07453 2.66506 2.07182 2.67367 2.06805 2.07049 1.87053 1.89185 2.05852 1.84550 1.89596 1.91466 2.01086 1.88781 1.90709 1.93947 1.90486 1.80613 2.00476 1.85784 1.94030 2.02192 2.15136 2.10722 2.08718 2.05316 2.14285 2.13341 2.03736 2.11040 2.12942 2.05273 2.10098 2.08495 2.09333 2.10490 2.07233 2.11507 2.09578 2.14604 2.02533 2.11182 -3.12202 0.99347 -1.09012 1.39132 -0.83708 -2.90437 3.06340 0.00013 0.00216 -3.13959 2.48809 -1.62211 0.53324 -1.70121 0.47178 2.62713 0.43806 2.61105 -1.51678 -1.36331 1.70210 2.85395 -0.36383 0.72502 -2.49276 1.85461 -1.21931 -0.33649 2.87278 -2.44725 0.76202 3.14139 -0.00171 0.08182 -3.06129 0.08885 -3.06465 -3.05115 0.07854 0.00107 -3.14123 3.14109 -0.00120 0.05083 -3.07853 3.12197 -0.00740 0.00102 3.14035 -3.13987 -0.00054 -0.00275 3.13901 3.14107 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000041 0.005921 0.000980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.904675e-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 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 4 18 5 19 6 12 5 6 13 8 14 7 9 10 9 15 16 11 17 12 20 21 1.4849 0.9929 1.49 0.9926 1.3654 1.3657 1.5451 1.5203 1.1076 1.512 1.1024 1.4277 1.4689 1.4193 1.3654 1.0956 1.0978 1.4103 1.0964 1.4148 1.0944 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 4 5 6 1 1 1 5 5 6 2 2 2 4 4 8 3 3 4 6 6 9 5 5 9 7 7 8 7 7 11 10 10 12 3 3 11 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 12 5 6 13 6 13 13 4 8 14 8 14 14 4 7 7 9 10 10 9 15 15 8 16 16 11 17 17 12 20 20 11 21 21 107.1563 108.3912 117.9517 105.7128 108.6392 109.6842 115.2163 108.136 109.3246 111.07 109.1423 103.5004 114.879 106.4304 111.2072 115.8655 123.265 120.7177 119.591 117.6306 122.7783 122.2133 116.7407 120.9274 122.0163 117.6014 120.3788 119.4612 119.9386 120.6002 118.7418 121.1769 120.0812 122.9495 116.0421 121.0084 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D53 D54 18 18 18 19 19 19 12 12 6 6 1 1 1 6 6 6 13 13 13 1 1 5 5 13 13 2 2 4 4 14 14 3 3 4 4 6 6 10 10 6 6 9 9 5 5 15 15 7 7 17 17 10 10 20 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 4 4 4 5 5 5 6 6 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 5 6 13 4 8 14 4 7 11 21 2 8 14 2 8 14 2 8 14 3 7 3 7 3 7 9 15 9 15 9 15 9 10 9 10 8 16 8 16 11 17 11 17 7 16 7 16 12 20 12 20 3 21 3 -178.7934 57.0148 -62.4295 79.9459 -47.7131 -166.2114 175.5606 0.0181 0.1039 -179.8398 142.6192 -92.9077 30.6294 -97.416 27.0571 150.5941 25.2093 149.6824 -86.7805 -78.1473 97.5176 163.5097 -20.8255 41.5217 -142.8135 106.1506 -69.9219 -19.3312 164.5963 -140.2868 43.6407 179.9902 -0.1043 4.6562 -175.4383 5.0913 -175.5874 -174.8091 4.5121 0.071 -179.9671 179.9732 -0.0649 2.9523 -176.3504 178.8632 -0.4395 0.04 179.9358 -179.9216 -0.0258 -0.1336 179.8074 179.9695 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 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0.69167 0.79411 -2.06794 0.13155 0.23957 -0.37992 -0.00627 0.81221 -0.64002 0.94111 -0.42416 0.10808 0.39076 0.85314 -1.19270 -0.24094 0.49452 1.91761 -0.50562 -1.20361 -1.37095 1.88189 0.80874 -0.45011 1.06407 0.51602 -0.55674 -0.68183 0.56426 0.73428 -0.28281 0.60139 0.69967 0.39365 0.68258 -0.37861 0.40842 0.08898 -0.29932 -0.88937 -1.06454 0.05600 0.11975 -0.84017 -1.81277 0.38080 -1.38080 -0.87062 -2.96633 -0.81827 -0.53103 -1.42602 -1.92351 0.32607 0.32887 -0.08149 -0.05423 -0.07946 -0.03572 0.02338 -0.01094 -0.01679 -0.03116 0.02557 -0.08732 0.01698 0.01460 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 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 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 1.13231 0.85945 0.94623 0.90357 1.13153 1.25314 1.07492 0.34567 0.43520 0.32947 1.13230 0.85949 0.94560 0.89512 1.13705 1.34006 0.98582 0.35763 0.52601 0.23254 1.15976 0.83027 0.89139 0.75137 0.94368 1.15609 0.82811 -0.12234 0.27769 0.26259 1.17435 0.81395 0.74037 0.61493 0.90384 0.90924 0.78074 0.11568 0.15028 0.05630 1.17437 0.81399 0.74541 0.58968 0.93387 0.91060 0.74241 0.18616 0.03344 0.06479 1.17432 0.81380 0.76141 0.38375 0.89702 0.90768 0.78467 -0.01219 0.10373 0.23726 1.17430 0.81386 0.75878 0.39988 0.93353 0.92498 0.78060 -0.12590 -0.20476 0.17996 1.17440 0.81404 0.75618 0.50335 0.95292 0.89356 0.75972 0.08615 0.03376 0.22774 1.17435 0.81399 0.75476 0.52201 0.93065 0.92290 0.78217 0.06129 0.15858 0.23589 1.17436 0.81400 0.75761 0.51932 0.93101 0.94630 0.75510 0.01023 0.18774 0.22813 1.17435 0.81410 0.75698 0.49396 0.94992 0.92525 0.76715 0.12227 -0.04710 0.22024 1.17437 0.81412 0.76950 0.47978 0.90083 0.94113 0.76962 0.15267 0.16865 0.21662 0.51612 0.22887 0.52113 0.24381 0.51899 0.24576 0.51974 0.24188 0.51941 0.23204 0.49920 0.15936 0.49569 0.15746 0.51800 0.24304 0.52178 0.22829 -0.6841 -2.4971 0.0722 2.5902 -61.7873 -66.6078 -74.1253 6.0499 -6.8580 1.2076 5.7195 0.8990 -6.6185 6.0499 -6.8580 1.2076 -40.9605 -14.4408 8.5927 8.8774 6.5737 -24.7958 -3.8516 -1.2219 -7.7103 -6.2474 -1369.1436 -598.9433 -263.2660 12.7304 -101.1593 32.3697 4.0429 3.7542 -9.3679 -299.2436 -325.5410 -152.9938 -12.0992 -14.0164 1.9350 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:11,10,9,8,12,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2/rA:21OON2CCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s6;s5;s7s8;s7;s10;s3s11;s4;s5;s8;s9;s10;s1;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.646923 0.000000 3.080624 4.470129 0.000000 1.484944 2.502565 2.446808 0.000000 2.415606 1.490007 3.801798 1.545112 0.000000 2.441194 3.429762 1.365413 1.520298 2.588480 0.000000 3.370355 3.822087 2.457884 2.562626 2.951076 1.427693 0.000000 3.285927 2.446138 4.265283 2.576628 1.511954 2.900973 2.479670 0.000000 3.668511 3.415397 3.777983 2.931659 2.520200 2.503433 1.468910 1.365426 0.000000 4.537323 5.131363 2.837210 3.841811 4.365366 2.435579 1.419259 3.779485 2.535613 0.000000 4.910431 5.890239 2.443065 4.292371 5.189747 2.775273 2.443820 4.922292 3.810990 1.410329 0.000000 4.271877 5.574178 1.365702 3.706753 4.920464 2.340429 2.788690 5.074533 4.255892 2.430963 1.414782 0.000000 2.130718 2.505239 2.615707 1.107636 2.163255 2.157002 3.389265 3.444217 3.869693 4.551750 4.781224 3.955035 0.000000 2.379831 2.049948 4.563279 2.136863 1.102383 3.437568 3.877479 2.169590 3.343602 5.293544 6.099837 5.754763 2.635997 0.000000 4.110218 2.865425 5.360640 3.551796 2.230912 3.996353 3.479126 1.095582 2.145312 4.676524 5.907794 6.149106 4.351975 2.517115 0.000000 4.662936 4.310487 4.653409 4.024885 3.519356 3.477407 2.203910 2.141434 1.097826 2.756061 4.157026 4.895530 4.964683 4.255960 2.483709 0.000000 5.402258 5.752661 3.933581 4.739127 5.014341 3.437331 2.183911 4.133138 2.776342 1.096371 2.182951 3.433140 5.512799 5.925411 4.850142 2.544231 0.000000 0.992850 4.393963 2.744774 2.015094 3.279821 2.571293 3.675986 4.127956 4.290869 4.629130 4.718042 3.882670 2.387088 3.337270 5.023563 5.267705 5.577449 0.000000 4.179385 0.992586 4.337879 2.838141 2.034351 3.331283 3.521663 2.530249 3.184139 4.687442 5.459533 5.275059 2.864027 2.871064 3.013718 3.990190 5.244145 4.843159 0.000000 5.955184 6.933456 3.421083 5.385015 6.265268 3.868922 3.445720 5.909986 4.716478 2.187403 1.094384 2.179770 5.846528 7.180638 6.849697 4.887036 2.534986 5.704841 6.445194 0.000000 4.994959 6.445579 2.092714 4.538398 5.859843 3.313950 3.883770 6.131457 5.350049 3.434406 2.190698 1.095646 4.610651 6.647323 7.214485 5.982665 4.356121 4.436454 6.161109 2.527766 0.000000 1.6554120 0.7665588 0.6277496 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= 136 136 136 136 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3918 LenP2D= 14118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.94D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.621921835697 -552.662845438136 -0.040923602438 -552.787704469234 -0.124859031098 -552.797099998302 -0.009395529069 -552.799853169412 -0.002753171110 -552.800704860136 -0.000851690724 -552.800713127456 -0.000008267320 -552.800717564549 -0.000004437093 -552.800792587388 -0.000075022839 -552.800792578698 0.000000008690 -552.800792768593 -0.000000189895 -552.800792816642 -0.000000048049 -552.800792825529 -0.000000008887 -552.800792825775 -0.000000000246 -552.800792825813 -0.000000000038 -552.800792825832 -0.000000000019 -552.800792826 16 5.510211399023e+02 -2.664660004038e+03 8.739866310166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69153143e-01 -9.82451766e-01 2.84130532e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013785593 0.002855508 -0.030170432 0.026817117 0.007097713 0.026195674 0.007941165 0.006499957 0.003180956 -0.000184569 -0.003097570 0.006066844 -0.012564825 -0.006162629 -0.010995456 0.004768094 0.015751815 0.002245191 0.006065381 -0.016330657 -0.007601283 0.017868310 -0.002204768 -0.012198720 -0.014117321 0.001445810 0.002543141 -0.008752799 -0.014348456 -0.001900807 -0.009484083 -0.012387618 -0.001526402 -0.007199222 0.022525479 0.004924428 0.002411767 0.001484426 0.012067075 0.005559085 0.005026842 0.001507318 0.007462906 -0.001916085 0.000330499 -0.003070278 -0.008067689 -0.000829239 0.001367893 -0.006472750 -0.001574733 0.013385813 0.010377591 -0.005419525 -0.011479300 -0.005747300 0.010937392 -0.006762380 -0.001172565 0.000517627 -0.006247160 0.004842946 0.001700450 0.030170432 0.010221757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -552.818831847889 -552.818990805628 -0.000158957739 -552.818977564569 0.000013241059 -552.818995886392 -0.000018321823 -552.819049255049 -0.000053368657 -552.819048723859 0.000000531190 -552.819049525768 -0.000000801909 -552.819049546348 -0.000000020580 -552.819049556640 -0.000000010292 -552.819049557363 -0.000000000723 -552.819049557378 -0.000000000016 -552.819049557397 -0.000000000019 -552.819049557 12 5.501966181357e+02 -2.638758504038e+03 8.615561297765e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.766334 -18.762558 -14.012222 -9.959991 -9.956527 -9.953902 -9.947942 -9.939281 -9.935584 -9.929631 -9.926155 -9.920868 -0.936300 -0.924175 -0.877244 -0.771214 -0.738632 -0.693498 -0.672787 -0.597126 -0.586066 -0.561444 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22.581276 22.636965 22.673532 22.708927 22.738325 31.532053 41.493448 41.520811 29.118605 29.118328 22.045923 15.958835 15.957978 15.953204 15.955636 15.953630 15.954701 15.955164 15.954517 15.955408 2.415685 2.564860 1.881517 1.653480 1.679303 1.714341 1.734880 1.603478 1.599144 1.488913 1.633180 1.265380 1.316181 1.422002 1.535908 1.297842 1.490799 1.536776 1.351378 1.307406 1.260925 1.568035 1.611378 1.320410 1.793752 1.958801 1.450101 2.047994 2.077107 1.610353 2.025071 1.517463 1.655334 1.615797 1.687978 1.521098 1.709312 1.235969 1.268865 1.372076 1.615730 1.478328 1.457235 1.687119 1.651138 1.805415 1.616269 1.545567 1.378725 1.236928 1.130901 1.831663 1.550973 1.504149 1.297379 1.637784 1.644508 1.336621 1.667544 1.830861 1.610380 1.834472 1.798850 2.312301 1.770331 1.640750 1.588144 2.265423 2.084835 2.051544 2.112632 1.957633 2.012131 1.928722 2.002398 2.060465 2.170676 2.651468 2.012445 2.689572 2.580842 2.207382 2.432951 2.360516 2.472086 2.565852 2.371213 2.290318 1.908218 2.519163 2.700570 2.941075 2.964341 2.871476 3.029653 2.807560 2.845682 2.832997 2.942258 2.529741 2.828139 2.876022 2.840340 2.711306 2.617820 2.890490 2.874033 2.699960 2.833322 3.190672 2.988066 3.744077 4.896011 4.944698 57.411752 57.406962 57.405264 57.402879 57.404967 57.392395 57.399580 57.395111 57.380544 80.068656 105.849569 105.847868 5.501966181357D+02 PT2366.300S 2017-07-23T06:33:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.411491 -0.411617 0.021402 -0.259670 -0.194732 -0.051454 0.364770 -0.201821 -0.356601 -0.323795 -0.177124 -0.387284 0.255004 0.235065 0.235253 0.238385 0.248552 0.341434 0.346848 0.238955 0.249922 0.00000 -9.95390 -9.94794 -9.93928 -9.93558 -9.92963 -9.92616 -9.92087 -0.93630 -0.92418 -0.87724 -0.77121 -0.73863 -0.69350 -0.67279 -0.59713 -0.58607 -0.56144 -0.50564 -0.48028 -0.47164 -0.45577 -0.43452 -0.41031 -0.40104 -0.39860 -0.37606 -0.37247 -0.36864 -0.34494 -0.33051 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0.02431 -0.08842 0.01254 0.00765 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 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 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 1.13240 0.85940 0.94896 0.92266 1.19189 1.16508 1.06574 0.43484 0.37341 0.35139 1.13241 0.85940 0.95175 0.91292 1.18802 1.26329 0.96664 0.42905 0.47911 0.25181 1.15976 0.83030 0.88659 0.75800 0.94298 1.14755 0.83200 -0.10794 0.28695 0.28195 1.17443 0.81396 0.73907 0.63000 0.88902 0.89475 0.77434 0.07930 0.16204 0.05219 1.17443 0.81401 0.74381 0.60414 0.92368 0.89988 0.73321 0.17084 0.04096 0.06979 1.17440 0.81381 0.76089 0.42729 0.89928 0.89571 0.76512 -0.01704 0.09969 0.23945 1.17435 0.81390 0.75747 0.42887 0.92382 0.91268 0.77258 -0.12881 -0.20210 0.18153 1.17444 0.81409 0.75510 0.53448 0.94242 0.89176 0.74937 0.08531 0.04351 0.24177 1.17440 0.81402 0.75382 0.54063 0.92150 0.92083 0.76887 0.04863 0.15310 0.24920 1.17441 0.81405 0.75749 0.53601 0.92045 0.94001 0.74470 0.01326 0.17911 0.23605 1.17440 0.81415 0.75638 0.51406 0.94358 0.91034 0.75873 0.12462 -0.05177 0.23168 1.17443 0.81417 0.76890 0.49853 0.88860 0.93356 0.75794 0.14004 0.16650 0.22225 0.50954 0.23914 0.51140 0.22186 0.51343 0.24516 0.51417 0.25547 0.51448 0.23943 0.48302 0.16067 0.48800 0.17326 0.51330 0.25401 0.51606 0.23872 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.445762 -0.434401 -0.018143 -0.209087 -0.174748 -0.058594 0.365710 -0.232237 -0.344989 -0.315531 -0.176181 -0.364924 0.251325 0.266742 0.241408 0.230357 0.246082 0.356313 0.338739 0.232696 0.245225 0.00000 -1.27092001e+00 -1.09163468e+00 3.23789564e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2304 -2.7747 0.0823 4.2592 -69.3205 -64.3606 -73.4510 -2.2216 -0.9838 -1.0391 -0.2765 4.6834 -4.4070 -2.2216 -0.9838 -1.0391 -74.6384 -9.8892 9.9061 -7.7324 -13.2500 -13.0970 -10.5640 -1.3307 -9.6629 0.0678 -1511.9736 -606.1125 -245.1557 -24.9849 -104.7700 16.0160 -4.6363 -10.7680 -14.9209 -349.6566 -352.9069 -149.0031 10.3969 -1.9738 -13.0169 0 -552.8190496 6.35E-9 8.212E-5 -0.2055577,3.4820297,-3.2764721,-1.6516684,-0.731425,-0.7725725 C01 [X(C9H9N1O2)] -1.27092 -1.0916347 0.032379 @ -0.000166441 0.000045698 0.000101714 -0.000051657 -0.000116145 -0.000091429 -0.000123728 0.000067989 0.000060669 0.000094923 0.000023757 -0.000250731 0.000140779 0.000128970 0.000258078 0.000099249 -0.000081244 0.000002135 -0.000004237 0.000167759 0.000047125 -0.000028012 -0.000026442 0.000024972 0.000046679 -0.000098904 -0.000031977 -0.000018354 -0.000014041 -0.000021260 -0.000044094 -0.000051169 0.000065227 0.000101707 0.000026192 -0.000163228 -0.000099893 -0.000019635 0.000021047 -0.000070687 -0.000102302 0.000052243 -0.000014478 -0.000007066 -0.000020020 0.000020307 0.000016209 -0.000002406 -0.000000331 0.000009697 -0.000004801 0.000044760 -0.000047584 -0.000038687 0.000065110 0.000074697 -0.000053480 0.000009515 0.000012272 -0.000005100 -0.000001116 -0.000008709 0.000049906 154.10179999999997 AuxInfo=1/0/N:11,10,9,8,12,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2/rA:21OON2CCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s6;s5;s7s8;s7;s10;s3s11;s4;s5;s8;s9;s10;s1;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000148188 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,10,9,8,12,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2/rA:21OON2CCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s6;s5;s7s8;s7;s10;s3s11;s4;s5;s8;s9;s10;s1;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12835.inp" -scrdir="/scratch/" chk=000148188-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 000148188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 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 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000329 0.000094 0.007493 0.002437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.1867209273 138 324 138 43 43 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 21 21 21 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 0 154.10179999999997 AuxInfo=1/0/N:11,10,9,8,12,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2/rA:21OON2CCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s6;s5;s7s8;s7;s10;s3s11;s4;s5;s8;s9;s10;s1;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.646923 0.000000 3.080624 4.470128 0.000000 1.484944 2.502565 2.446807 0.000000 2.415606 1.490006 3.801797 1.545112 0.000000 2.441194 3.429762 1.365412 1.520299 2.588480 0.000000 3.370354 3.822086 2.457883 2.562626 2.951076 1.427693 0.000000 3.285927 2.446137 4.265283 2.576629 1.511954 2.900974 2.479670 0.000000 3.668511 3.415396 3.777982 2.931660 2.520200 2.503433 1.468910 1.365426 0.000000 4.537323 5.131363 2.837210 3.841811 4.365366 2.435579 1.419259 3.779486 2.535613 0.000000 4.910432 5.890239 2.443065 4.292372 5.189747 2.775273 2.443820 4.922293 3.810990 1.410329 0.000000 4.271877 5.574177 1.365702 3.706752 4.920463 2.340428 2.788690 5.074533 4.255892 2.430963 1.414783 0.000000 2.130718 2.505239 2.615707 1.107636 2.163255 2.157003 3.389265 3.444218 3.869693 4.551751 4.781224 3.955035 0.000000 2.379830 2.049947 4.563278 2.136862 1.102383 3.437568 3.877478 2.169590 3.343602 5.293544 6.099837 5.754763 2.635997 0.000000 4.110218 2.865425 5.360640 3.551797 2.230913 3.996353 3.479126 1.095581 2.145312 4.676524 5.907795 6.149105 4.351976 2.517116 0.000000 4.662936 4.310487 4.653408 4.024886 3.519357 3.477408 2.203910 2.141435 1.097826 2.756061 4.157026 4.895530 4.964683 4.255960 2.483710 0.000000 5.402258 5.752661 3.933581 4.739128 5.014341 3.437331 2.183912 4.133138 2.776341 1.096371 2.182951 3.433140 5.512799 5.925410 4.850142 2.544230 0.000000 0.992850 4.393963 2.744774 2.015093 3.279821 2.571293 3.675985 4.127956 4.290869 4.629129 4.718043 3.882670 2.387088 3.337269 5.023563 5.267704 5.577449 0.000000 4.179385 0.992586 4.337879 2.838142 2.034350 3.331284 3.521663 2.530249 3.184138 4.687442 5.459533 5.275059 2.864028 2.871064 3.013718 3.990190 5.244145 4.843160 0.000000 5.955185 6.933455 3.421084 5.385016 6.265268 3.868922 3.445721 5.909986 4.716478 2.187403 1.094384 2.179770 5.846528 7.180638 6.849698 4.887036 2.534986 5.704841 6.445194 0.000000 4.994959 6.445578 2.092714 4.538398 5.859843 3.313949 3.883770 6.131457 5.350049 3.434406 2.190699 1.095646 4.610651 6.647323 7.214485 5.982665 4.356122 4.436454 6.161109 2.527766 0.000000 C9H9NO2 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 0 154.10179999999997 AuxInfo=1/0/N:11,10,9,8,12,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2/rA:21OON2CCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2s4;s3s4;s6;s5;s7s8;s7;s10;s3s11;s4;s5;s8;s9;s10;s1;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6554121 0.7665589 0.6277496 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= 4095 NPrTT= 21189 LenC2= 3918 LenP2D= 14118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.94D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.656717896561 -552.677279813316 -0.020561916754 -552.798464820055 -0.121185006739 -552.814183835763 -0.015719015708 -552.817627278000 -0.003443442237 -552.818990643388 -0.001363365388 -552.819004753381 -0.000014109993 -552.819012712227 -0.000007958846 -552.819035980668 -0.000023268441 -552.819035786184 0.000000194485 -552.819036180047 -0.000000393864 -552.819036208303 -0.000000028256 -552.819036220698 -0.000000012394 -552.819036221043 -0.000000000346 -552.819036221113 -0.000000000069 -552.819036221110 0.000000000002 -552.819036221 16 5.501966852916e+02 -2.638758635509e+03 8.615561930687e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 4.10D+02 1.22D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 7.31D+01 1.72D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 4.19D-01 6.81D-02. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 2.14D-04 1.27D-03. 48 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 5.29D-08 1.88D-05. 4 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 4.07D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 1.19D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.349 -2.928 105.670 5.823 -7.027 64.954 317.619 -3.016 210.265 14.987 -22.183 111.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT759.100S 2017-07-23T06:36:50.000+02:00 -18.76633 -18.76256 -14.01222 -9.95999 -9.95653 -9.95390 -9.94794 -9.93928 -9.93558 -9.92963 -9.92616 -9.92087 -0.93630 -0.92417 -0.87724 -0.77121 -0.73863 -0.69350 -0.67279 -0.59713 -0.58607 -0.56144 -0.50564 -0.48028 -0.47164 -0.45577 -0.43452 -0.41031 -0.40104 -0.39860 -0.37606 -0.37247 -0.36864 -0.34494 -0.33051 -0.30122 -0.29438 -0.28239 -0.26013 -0.23327 -0.22930 -0.21720 -0.21179 -0.09089 -0.07574 -0.01474 0.04431 0.06366 0.07775 0.09487 0.10403 0.11376 0.11890 0.12233 0.14090 0.14426 0.15007 0.16863 0.18536 0.18854 0.19578 0.21915 0.22985 0.23267 0.25735 0.25802 0.28458 0.29279 0.30357 0.31041 0.31876 0.32975 0.33869 0.34282 0.35768 0.36438 0.37132 0.37456 0.37834 0.39233 0.40879 0.42404 0.42652 0.45317 0.45957 0.47635 0.49074 0.49623 0.52705 0.55489 0.56215 0.58387 0.61276 0.63863 0.64886 0.65190 0.66024 0.68341 0.71794 0.72537 0.75042 0.78120 0.81204 0.84942 0.86625 0.88499 0.90026 0.91580 0.94898 0.95905 0.97727 0.98674 1.03910 1.04662 1.05686 1.10962 1.15502 1.16096 1.20296 1.23007 1.28676 1.37646 1.41526 1.46729 1.66014 1.75945 22.29870 22.44692 22.52106 22.56006 22.58128 22.63697 22.67353 22.70893 22.73833 31.53205 41.49346 41.52080 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 O O N C C C C C C C C C H H H H H H H H H -0.445752 -0.434425 -0.018157 -0.209153 -0.174622 -0.058575 0.365800 -0.232300 -0.344999 -0.315605 -0.176159 -0.364923 0.251323 0.266733 0.241411 0.230358 0.246103 0.356305 0.338735 0.232681 0.245221 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 -0.089448 -0.095690 -0.018157 0.042170 0.092111 -0.058575 0.365800 0.009111 -0.114641 -0.069502 0.056522 -0.119702 0.00000 1.25910866e+00 1.10478650e+00 4.44861321e-02 1.53349448e+02 -2.92780325e+00 1.05670169e+02 5.82284514e+00 -7.02708089e+00 6.49539654e+01 -14.1655 -9.8748 -0.0005 -0.0004 0.0004 8.6243 52.0734 95.5187 160.2820 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 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