Gaussian 09 GINC-KIMIK2035 CBGUSER 000095550 EM64L-G09RevD.01 20-Jun-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 152.1058 0 1 AuxInfo=1/0/N:6,11,12,9,10,5,3,4,7,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s2s5;s4;s7;s9;s10s11;s3;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15486.inp" -scrdir="/scratch/" chk=000095550.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 000095550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 7 8 8 4 5 6 13 7 9 8 14 15 16 17 18 10 11 19 12 20 12 21 22 1.4101 1.3906 1.2267 1.5023 1.5273 1.53 1.0978 1.3956 1.3986 1.509 1.0962 1.0973 1.0951 1.0958 1.0958 1.3941 1.3971 1.0868 1.3931 1.0858 1.3962 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 4 4 4 5 5 6 3 3 7 3 3 3 8 8 14 3 3 3 16 16 17 1 1 4 1 1 2 4 4 11 7 7 12 9 9 12 10 10 11 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 5 6 13 6 13 13 7 9 9 8 14 15 14 15 15 16 17 18 17 18 18 4 10 10 2 5 5 11 19 19 12 20 20 12 21 21 11 22 22 121.4383 108.7595 111.0178 109.1603 111.9953 107.5541 108.2587 119.5953 121.7352 118.6638 112.8007 109.9682 110.7774 108.583 107.1212 107.397 110.6821 110.9036 112.0024 107.7138 107.9819 107.3795 121.1941 117.1392 121.643 121.7814 115.2187 122.8618 120.223 120.4236 119.3534 119.1424 120.8126 120.0448 120.2659 119.8605 119.8734 120.0604 120.0029 119.9361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 8 8 7 7 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 9 9 3 3 7 7 3 3 14 14 15 15 1 1 4 4 4 4 19 19 7 7 20 20 9 9 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 10 2 5 7 9 7 9 7 9 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 1 10 1 10 11 19 11 19 1 2 1 2 1 2 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 -13.0041 168.7426 174.1375 -10.02 30.7308 -150.1413 -92.927 86.2009 147.8098 -33.0623 -51.7254 -173.0939 68.3447 71.3474 -50.0212 -168.5825 -169.8243 68.8071 -49.7543 179.9128 -60.594 59.3525 58.1261 177.6192 -62.4342 -60.285 59.2082 179.1547 0.9952 179.1693 -178.1595 0.0146 -179.449 0.5369 -0.3133 179.6727 43.1603 -141.0472 165.3115 -18.896 -78.9903 96.8022 178.5629 -1.2973 0.3179 -179.5422 0.2793 -179.8788 -179.7068 0.1352 -0.3521 179.9078 179.5091 -0.2309 0.0587 179.799 -179.7832 -0.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4102 LenP2D= 14776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.79D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00599 0.00964 0.01471 0.01658 0.02056 0.02110 0.02131 0.02137 0.02159 0.02164 0.02173 0.03007 0.04036 0.04644 0.05131 0.05512 0.05564 0.05756 0.06268 0.09494 0.10354 0.14450 0.14704 0.15988 0.16000 0.16000 0.16002 0.16015 0.16096 0.17239 0.21805 0.22057 0.22537 0.22914 0.24313 0.24983 0.28901 0.29362 0.30516 0.31921 0.33935 0.34013 0.34110 0.34135 0.34212 0.34827 0.35196 0.35258 0.35297 0.36136 0.36942 0.40754 0.41951 0.42435 0.46089 0.46478 0.46630 0.49515 0.87905 RFO step: Lambda=-2.61189505D-07. 1 2 3 0.00116688 0.00000117 0.00000000 0.00000303 0.00000292 0.00000292 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D57 D58 2.70153 2.69356 2.34440 2.87752 2.93210 2.93505 2.09067 2.67521 2.67145 2.87888 2.08300 2.09525 2.08905 2.08613 2.08894 2.66055 2.67060 2.07300 2.66760 2.06738 2.67491 2.06921 2.06931 2.10297 1.89131 1.94170 1.90548 1.94809 1.88698 1.88920 2.07062 2.15742 2.05489 1.96174 1.95418 1.91239 1.87464 1.87554 1.88192 1.93201 1.93100 1.94168 1.89113 1.88617 1.87998 2.12041 2.02599 2.13594 2.05941 2.01770 2.20580 2.11227 2.07642 2.09449 2.07419 2.08115 2.12784 2.09250 2.09475 2.09592 2.09656 2.08806 2.09856 -0.31457 2.87014 3.09061 -0.07444 0.59631 -2.57004 -1.55159 1.56525 2.64771 -0.51863 -0.94554 -3.05755 1.13846 1.19849 -0.91353 -3.00070 -3.00874 1.16243 -0.92474 -3.12630 -1.02962 1.05940 1.04189 3.13857 -1.05559 -1.03274 1.06394 -3.13023 0.01743 3.11317 -3.10087 -0.00514 -3.11172 0.03030 0.00533 -3.13584 0.71375 -2.45357 2.87080 -0.29652 -1.39161 1.72425 3.09972 -0.03906 0.00167 -3.13711 -0.00215 -3.14088 3.13901 0.00028 0.00172 -3.14159 3.14042 -0.00289 -0.00148 -3.14135 3.13725 -0.00262 -0.00014 0.00012 -0.00009 0.00009 0.00008 0.00001 0.00002 0.00010 0.00002 0.00005 0.00003 0.00003 0.00004 0.00005 0.00002 0.00002 0.00008 0.00001 0.00009 0.00002 0.00004 0.00003 0.00002 0.00010 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 -0.00007 0.00009 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00051 -0.00041 -0.00003 0.00009 -0.00001 0.00003 0.00011 0.00002 -0.00003 0.00006 0.00003 0.00007 0.00010 0.00005 0.00002 0.00017 -0.00001 0.00006 0.00008 0.00016 0.00007 0.00003 -0.00010 -0.00027 0.00020 0.00017 -0.00006 0.00014 -0.00017 -0.00029 0.00012 0.00018 -0.00010 -0.00015 -0.00004 0.00020 0.00033 -0.00022 0.00016 -0.00012 0.00028 -0.00018 -0.00006 -0.00011 -0.00013 0.00017 -0.00006 -0.00024 -0.00027 0.00048 -0.00018 0.00021 -0.00004 -0.00001 0.00031 -0.00030 0.00005 -0.00005 0.00000 0.00001 0.00002 -0.00003 -0.00252 -0.00211 0.00149 0.00224 0.00083 0.00131 0.00095 0.00144 0.00094 0.00142 -0.00110 -0.00118 -0.00078 -0.00107 -0.00115 -0.00074 -0.00123 -0.00130 -0.00090 -0.00131 -0.00151 -0.00154 -0.00107 -0.00126 -0.00129 -0.00109 -0.00129 -0.00132 0.00082 0.00039 0.00037 -0.00007 -0.00034 -0.00071 0.00014 -0.00024 -0.00052 0.00030 -0.00064 0.00018 -0.00063 0.00019 -0.00042 -0.00032 0.00000 0.00010 -0.00014 0.00000 0.00024 0.00038 -0.00001 -0.00008 -0.00011 -0.00018 0.00008 0.00015 -0.00007 0.00000 -0.00025 0.00026 0.00011 0.00021 0.00021 -0.00001 -0.00001 0.00008 -0.00004 0.00009 0.00005 0.00003 0.00003 0.00005 0.00000 -0.00002 0.00004 0.00002 0.00013 -0.00004 -0.00010 0.00000 0.00001 0.00039 0.00017 0.00000 -0.00020 0.00015 -0.00017 0.00003 -0.00019 0.00012 0.00008 -0.00009 0.00022 0.00006 -0.00006 -0.00016 0.00001 -0.00003 0.00014 -0.00005 -0.00005 0.00001 -0.00003 -0.00015 0.00032 -0.00015 0.00008 -0.00020 0.00013 0.00007 -0.00003 -0.00004 0.00006 0.00005 -0.00011 -0.00011 0.00009 0.00002 0.00006 -0.00001 -0.00005 -0.00051 -0.00099 0.00065 0.00072 0.00030 0.00053 -0.00001 0.00022 0.00008 0.00031 -0.00009 -0.00012 -0.00030 0.00013 0.00010 -0.00008 0.00014 0.00012 -0.00007 -0.00005 -0.00004 -0.00001 -0.00038 -0.00036 -0.00034 -0.00027 -0.00026 -0.00024 -0.00003 0.00048 -0.00025 0.00026 -0.00051 -0.00013 -0.00028 0.00010 -0.00052 -0.00045 -0.00034 -0.00027 -0.00045 -0.00037 0.00038 0.00025 -0.00010 -0.00023 0.00014 0.00010 -0.00024 -0.00028 -0.00005 -0.00004 0.00008 0.00009 0.00003 0.00002 0.00007 0.00006 -0.00043 0.00077 -0.00030 0.00018 0.00030 -0.00003 0.00002 0.00019 -0.00002 0.00005 0.00011 0.00006 0.00011 0.00016 0.00004 0.00000 0.00021 0.00000 0.00020 0.00004 0.00006 0.00007 0.00005 0.00029 -0.00010 0.00020 -0.00003 0.00009 -0.00003 -0.00015 -0.00048 0.00024 0.00025 -0.00019 0.00006 0.00002 0.00014 0.00017 -0.00021 0.00013 0.00002 0.00023 -0.00023 -0.00004 -0.00014 -0.00027 0.00048 -0.00021 -0.00015 -0.00046 0.00063 -0.00010 0.00018 -0.00008 0.00006 0.00036 -0.00042 -0.00006 0.00004 0.00002 0.00007 0.00002 -0.00008 -0.00304 -0.00310 0.00215 0.00297 0.00113 0.00184 0.00094 0.00166 0.00102 0.00173 -0.00119 -0.00129 -0.00108 -0.00094 -0.00104 -0.00083 -0.00109 -0.00119 -0.00097 -0.00136 -0.00154 -0.00155 -0.00144 -0.00163 -0.00163 -0.00137 -0.00155 -0.00156 0.00079 0.00087 0.00012 0.00020 -0.00084 -0.00084 -0.00014 -0.00014 -0.00104 -0.00015 -0.00098 -0.00009 -0.00107 -0.00018 -0.00004 -0.00006 -0.00009 -0.00012 -0.00001 0.00010 -0.00001 0.00010 -0.00006 -0.00012 -0.00003 -0.00009 0.00011 0.00017 0.00000 0.00006 2.70110 2.69433 2.34410 2.87770 2.93241 2.93503 2.09068 2.67540 2.67142 2.87893 2.08310 2.09531 2.08916 2.08628 2.08899 2.66055 2.67081 2.07301 2.66780 2.06742 2.67497 2.06928 2.06936 2.10326 1.89122 1.94190 1.90545 1.94818 1.88695 1.88905 2.07014 2.15766 2.05514 1.96156 1.95425 1.91241 1.87478 1.87571 1.88170 1.93214 1.93102 1.94192 1.89091 1.88613 1.87985 2.12014 2.02647 2.13573 2.05926 2.01724 2.20643 2.11217 2.07661 2.09441 2.07424 2.08151 2.12743 2.09244 2.09479 2.09595 2.09663 2.08808 2.09847 -0.31761 2.86704 3.09276 -0.07147 0.59743 -2.56820 -1.55064 1.56691 2.64873 -0.51690 -0.94673 -3.05885 1.13738 1.19754 -0.91457 -3.00153 -3.00983 1.16124 -0.92572 -3.12766 -1.03117 1.05785 1.04045 3.13695 -1.05722 -1.03411 1.06238 -3.13179 0.01822 3.11403 -3.10075 -0.00494 -3.11256 0.02946 0.00518 -3.13598 0.71271 -2.45372 2.86982 -0.29661 -1.39268 1.72407 3.09968 -0.03912 0.00157 -3.13724 -0.00215 -3.14078 3.13901 0.00038 0.00166 3.14147 3.14039 -0.00298 -0.00137 -3.14118 3.13725 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000033 0.004563 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.346041e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 7 8 8 4 5 6 13 7 9 8 14 15 16 17 18 10 11 19 12 20 12 21 22 1.4296 1.4254 1.2406 1.5227 1.5516 1.5532 1.1063 1.4157 1.4137 1.5234 1.1023 1.1088 1.1055 1.1039 1.1054 1.4079 1.4132 1.097 1.4116 1.094 1.4155 1.095 1.095 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 4 4 5 5 6 3 3 7 3 3 3 8 8 14 3 3 3 16 16 17 1 1 4 1 1 2 4 4 11 7 7 12 9 9 12 10 10 11 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 5 6 13 6 13 13 7 9 9 8 14 15 14 15 15 16 17 18 17 18 18 4 10 10 2 5 5 11 19 19 12 20 20 12 21 21 11 22 22 120.4912 108.3641 111.2511 109.1758 111.6172 108.1162 108.2433 118.6378 123.6113 117.7364 112.3996 111.9663 109.5716 107.4089 107.4605 107.826 110.6958 110.6379 111.2503 108.354 108.0697 107.7151 121.4906 116.0806 122.3805 117.9953 115.6058 126.3833 121.0244 118.9704 120.0052 118.8421 119.2413 121.9165 119.8917 120.0205 120.0876 120.1242 119.6372 120.2385 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 8 8 7 7 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 9 9 3 3 7 7 3 3 14 14 15 15 1 1 4 4 4 4 19 19 7 7 20 20 9 9 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 7 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 10 2 5 7 9 7 9 7 9 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 1 10 1 10 11 19 11 19 1 2 1 2 1 2 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 -18.0238 164.4468 177.0791 -4.2649 34.1658 -147.2524 -88.8995 89.6824 151.7027 -29.7154 -54.1754 -175.1849 65.229 68.6681 -52.3414 -171.9275 -172.3883 66.6022 -52.984 -179.1238 -58.993 60.6991 59.6961 179.827 -60.481 -59.1718 60.959 -179.3489 0.9989 178.3712 -177.6668 -0.2944 -178.2886 1.736 0.3052 -179.6702 40.8949 -140.5792 164.4849 -16.9893 -79.7334 98.7925 177.6008 -2.2379 0.0955 -179.7433 -0.1229 -179.959 179.8522 0.0161 0.0986 180.0 179.9329 -0.1657 -0.085 -179.9858 179.751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:6,11,12,9,10,5,3,4,7,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s2s5;s4;s7;s9;s10s11;s3;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288094 0.000000 2.869728 3.599148 0.000000 2.444307 4.083600 1.502306 0.000000 2.449327 2.406396 1.527287 2.462784 0.000000 3.538822 3.947005 1.530030 2.499343 2.534561 0.000000 1.410089 3.565879 2.505115 1.395615 2.782807 3.346470 0.000000 1.390615 1.226670 2.529043 2.870939 1.509031 3.145678 2.442884 0.000000 3.707057 5.481084 2.534447 1.398612 3.733388 3.315944 2.403417 4.266038 0.000000 2.392718 4.678932 3.800785 2.435675 4.145392 4.566872 1.394055 3.676149 2.798133 0.000000 4.180476 6.265603 3.812948 2.423870 4.832136 4.540624 2.771360 5.074566 1.397096 2.416303 0.000000 3.671891 5.932596 4.306735 2.804799 4.997381 5.054231 2.403254 4.839295 2.422259 1.393105 1.396153 0.000000 3.851881 4.466292 1.097774 2.131807 2.132855 2.144431 3.345126 3.444705 2.678383 4.524447 4.046285 4.797177 0.000000 3.346316 2.546731 2.162776 3.417868 1.096156 2.705523 3.828133 2.129085 4.621269 5.207376 5.813808 6.056276 2.522360 0.000000 2.838485 2.942041 2.173833 2.785193 1.097260 3.480842 3.045335 2.110940 3.894768 4.255319 4.894638 5.042537 2.410876 1.767702 0.000000 4.264977 4.108399 2.173410 3.452487 2.777942 1.095081 4.286817 3.544722 4.276019 5.575414 5.564600 6.112187 2.487672 2.495796 3.729190 0.000000 4.289580 4.994952 2.176772 2.766883 3.487918 1.095845 3.792569 4.128891 3.117282 4.816528 4.298530 5.021274 2.484394 3.720370 4.318743 1.769275 0.000000 3.133415 3.532186 2.190464 2.773744 2.831811 1.095830 3.183411 2.879357 3.732690 4.330076 4.747594 4.995140 3.075111 3.064110 3.870054 1.772280 1.766101 0.000000 4.600157 6.131465 2.760257 2.162543 4.127108 3.387807 3.395417 4.936636 1.086773 3.884794 2.149768 3.401640 2.514646 4.848558 4.287999 4.202176 2.960061 4.046082 0.000000 2.613501 4.790346 4.666396 3.419387 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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 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 -18.82148 -18.76419 -10.03668 -9.97660 -9.92876 -9.92496 -9.91964 -9.91583 -9.91504 -9.91466 -9.91161 -9.89590 -1.03158 -0.96133 -0.80574 -0.76562 -0.70057 -0.69180 -0.65828 -0.60044 -0.57852 -0.56494 -0.50679 -0.48253 -0.45239 -0.44257 -0.42726 -0.41415 -0.39852 -0.39472 -0.38345 -0.37838 -0.36071 -0.34847 -0.33771 -0.32981 -0.31834 -0.31146 -0.29963 -0.29215 -0.23774 -0.22908 -0.21953 -0.06131 -0.04889 -0.02618 0.05377 0.09010 0.09168 0.10421 0.11420 0.11797 0.12413 0.12917 0.13431 0.14443 0.15850 0.16424 0.16879 0.17750 0.18920 0.20769 0.21271 0.22855 0.23256 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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 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 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 C 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 1.13229 0.85935 0.94721 0.87946 0.98800 1.22423 1.24489 0.11510 0.38227 0.45054 1.13252 0.85915 0.98036 0.83782 1.09892 1.22702 1.05901 0.23627 0.37406 0.36312 1.17424 0.81409 0.72060 0.59876 0.86614 0.89701 0.89436 0.05834 0.12438 0.09693 1.17429 0.81393 0.75216 0.34282 0.93076 0.90230 0.79652 -0.09857 -0.22233 0.21636 1.17419 0.81418 0.72651 0.65037 0.93236 0.87071 0.91177 0.16369 0.12828 0.18764 1.17422 0.81430 0.72655 0.68646 0.92772 0.92085 0.87654 0.21874 0.21580 0.13585 1.17437 0.81382 0.76938 0.32874 0.78845 0.93032 0.84750 -0.04083 0.02418 0.19012 1.17458 0.81397 0.80213 0.25310 0.82085 0.86640 0.76957 0.05752 0.15059 0.14997 1.17435 0.81403 0.75229 0.54789 0.92198 0.94031 0.77274 0.03877 0.22275 0.24431 1.17431 0.81405 0.75144 0.53572 0.91731 0.94780 0.78220 0.02811 0.17695 0.23807 1.17437 0.81413 0.75431 0.51268 0.94192 0.91875 0.76824 0.13145 -0.00356 0.23454 1.17438 0.81413 0.75577 0.52092 0.93589 0.92579 0.76453 0.08273 0.00719 0.23283 0.51945 0.23331 0.51109 0.23599 0.51028 0.22564 0.51446 0.26170 0.51400 0.25563 0.51349 0.25061 0.51995 0.23316 0.51434 0.21982 0.51988 0.24488 0.51919 0.24065 3.1841 -3.3003 -1.1616 4.7307 -75.1156 -67.2303 -70.6453 9.0839 2.7741 0.3007 -4.1185 3.7668 0.3518 9.0839 2.7741 0.3007 67.8612 8.3694 -4.0134 17.1574 -16.9085 -6.3456 -10.2353 4.1439 -2.2982 4.5621 -1653.5049 -707.1848 -190.2286 61.9501 13.6665 1.0328 12.5443 4.6126 5.5363 -385.0754 -313.9322 -158.2063 5.6266 7.0290 -10.1854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:6,11,12,9,10,5,3,4,7,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s2s5;s4;s7;s9;s10s11;s3;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287111 0.000000 2.894681 3.659919 0.000000 2.482365 4.142802 1.522716 0.000000 2.495886 2.470258 1.551603 2.492963 0.000000 3.502689 3.974035 1.553163 2.538782 2.568154 0.000000 1.429589 3.589250 2.527656 1.415662 2.814394 3.348227 0.000000 1.425369 1.240606 2.555352 2.917436 1.523436 3.146821 2.478563 0.000000 3.748885 5.552075 2.588495 1.413669 3.778610 3.418953 2.421852 4.323920 0.000000 2.407414 4.686507 3.844900 2.474079 4.185635 4.591645 1.407903 3.712562 2.828269 0.000000 4.228939 6.330451 3.880075 2.460696 4.890068 4.639962 2.801225 5.141610 1.413220 2.449905 0.000000 3.706005 5.967725 4.368455 2.847308 5.051270 5.119487 2.427421 4.894511 2.448409 1.411634 1.415504 0.000000 3.908196 4.548364 1.106333 2.156230 2.167712 2.170745 3.391044 3.486641 2.731811 4.595342 4.122609 4.879959 0.000000 3.385401 2.607317 2.214044 3.471199 1.102274 2.785350 3.870252 2.130889 4.698653 5.257028 5.898463 6.127788 2.573610 0.000000 2.897878 3.026179 2.188472 2.772726 1.108761 3.519863 3.050320 2.136317 3.879043 4.261456 4.891749 5.046840 2.452303 1.786794 0.000000 4.251686 4.157823 2.201813 3.499605 2.823530 1.105478 4.307217 3.557650 4.379941 5.615437 5.669796 6.188812 2.510922 2.591295 3.794730 0.000000 4.237478 5.017638 2.199915 2.791360 3.528163 1.103930 3.774736 4.130866 3.223009 4.821471 4.393042 5.070988 2.520930 3.813058 4.361414 1.791452 0.000000 3.038597 3.500879 2.208808 2.814796 2.838223 1.105422 3.160527 2.839057 3.842779 4.329612 4.851408 5.050177 3.101785 3.114973 3.876734 1.789446 1.784169 0.000000 4.643384 6.209898 2.805117 2.168893 4.161477 3.515370 3.417040 4.990216 1.096986 3.925251 2.179701 3.442989 2.543065 4.921160 4.257986 4.324962 3.117171 4.187989 0.000000 2.592192 4.742505 4.691668 3.451890 4.775591 5.364653 2.164219 3.988899 3.921853 1.094009 3.453614 2.196019 5.523364 5.809088 4.839613 6.348389 5.686212 4.933366 5.018796 0.000000 5.323786 7.413735 4.763910 3.449321 5.866202 5.460980 3.896198 6.215058 2.178206 3.441869 1.094980 2.180981 4.836234 6.839636 5.821362 6.458716 5.053238 5.753184 2.509630 4.363167 0.000000 4.578294 6.857311 5.463305 3.942339 6.103658 6.174507 3.421019 5.848977 3.442378 2.172696 2.182642 1.095032 5.958444 7.188414 6.052102 7.255062 6.076401 6.048015 4.350107 2.531626 2.515902 0.000000 1.7182042 0.7715674 0.5854059 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4099 LenP2D= 14713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.34D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.562193507210 -536.493689114394 0.068504392817 -536.704252727584 -0.210563613190 -536.711171157148 -0.006918429564 -536.788441509485 -0.077270352336 -536.823588666128 -0.035147156643 -536.823877380342 -0.000288714214 -536.823938644027 -0.000061263685 -536.823942065737 -0.000003421710 -536.823965959156 -0.000023893419 -536.823965683939 0.000000275217 -536.823966174854 -0.000000490915 -536.823966204811 -0.000000029957 -536.823966237056 -0.000000032245 -536.823966237758 -0.000000000703 -536.823966237782 -0.000000000024 -536.823966237796 -0.000000000014 -536.823966238 17 5.348142076245e+02 -2.615493179010e+03 8.618521376810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25272119e+00 -1.29844892e+00 -4.56997509e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000020979 0.018040850 0.010321223 -0.017088138 0.018535819 0.010617098 0.001087094 -0.002348774 -0.004083336 -0.001309698 -0.011716180 -0.003387672 -0.003851567 -0.005900824 -0.000419543 -0.001096614 -0.003866955 0.004713327 -0.000462052 0.002504096 -0.000932176 0.000299073 -0.019026533 -0.013979300 0.004047140 -0.001696066 -0.000200835 -0.001710911 0.012623715 0.002095233 0.010789741 -0.007962416 -0.000897636 0.008184343 0.004592059 0.001119480 0.001867727 -0.004872385 -0.002766004 -0.005203925 0.001226308 -0.000305888 0.002730018 0.001126514 -0.006884797 -0.006063470 -0.003669538 -0.000142831 0.004374032 -0.002875516 0.001969492 -0.001354104 0.004917691 0.003919666 -0.001572916 -0.006538607 -0.001517192 -0.003796600 0.005341288 0.000781818 0.005691814 -0.002519000 -0.000606786 0.004459993 0.004084454 0.000586662 0.019026533 0.006597561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.829796323787 -536.829824560216 -0.000028236429 -536.829818810212 0.000005750005 -536.829825410730 -0.000006600518 -536.829825558419 -0.000000147689 -536.829825574980 -0.000000016562 -536.829825577024 -0.000000002043 -536.829825577093 -0.000000000070 -536.829825577106 -0.000000000013 -536.829825577 9 5.341909604425e+02 -2.599227860569e+03 8.541488562059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.818722 -18.768365 -10.039932 -9.977253 -9.936806 -9.930296 -9.929409 -9.920768 -9.919871 -9.918397 -9.916870 -9.900369 -1.017241 -0.951497 -0.796282 -0.758849 -0.692949 -0.687863 -0.655145 -0.591022 -0.574843 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22.413500 22.513043 22.563260 22.568557 22.610749 22.646905 22.655014 22.673967 22.770029 41.509904 41.538971 29.114785 29.116693 15.957500 15.955109 15.958363 15.954034 15.955570 15.954889 15.956053 15.954380 15.956022 15.956843 2.510021 2.752904 1.551416 1.445816 1.778672 1.616566 1.466024 1.694230 1.648605 1.411212 1.572751 1.246809 1.161230 1.493785 1.346449 1.331169 1.297809 1.309801 1.905313 1.659888 1.271783 1.210229 1.472642 1.408158 1.339018 1.580368 1.684155 1.903148 1.317305 2.272228 1.645734 1.992847 1.414026 1.848795 2.097928 1.669144 1.292203 1.087195 1.400388 1.712267 1.199887 1.207502 1.486888 1.240944 1.313035 1.366191 1.468269 1.304319 1.304156 1.603696 1.470062 1.351927 1.299829 1.099109 1.261696 1.606524 1.296920 1.356325 1.378619 1.851640 1.545163 1.473176 1.480584 2.328246 1.792761 1.573048 1.898722 1.817873 1.989201 1.882686 1.640377 2.182109 2.049980 1.886609 2.194397 2.098918 1.873436 2.484409 1.846887 2.006544 2.382558 2.157987 2.318108 2.681110 2.649016 2.001484 2.217548 2.642766 2.362439 2.400166 2.615013 2.701090 2.685880 2.756703 2.816835 2.967713 2.907530 2.956445 2.887913 3.033753 2.995701 3.003546 2.748189 2.640631 2.691645 2.609913 2.773890 2.647294 2.845889 2.939801 2.673996 2.732081 2.837985 2.922240 5.083323 5.441120 57.408252 57.403897 57.409615 57.404097 57.403771 57.396075 57.397931 57.389859 57.389203 57.384320 105.847699 105.841264 5.341909604425D+02 PT654S 2017-06-20T18:23:04.000+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 22 O O C C C C C C C C C C H H H H H H H H H H -0.223344 -0.168242 -0.244839 0.391781 -0.559697 -0.697031 0.173943 0.141304 -0.429402 -0.365962 -0.246834 -0.214159 0.247238 0.252915 0.264078 0.223847 0.230376 0.235896 0.246886 0.265848 0.235240 0.240159 0.00000 -9.93030 -9.92941 -9.92077 -9.91987 -9.91840 -9.91687 -9.90037 -1.01724 -0.95150 -0.79628 -0.75885 -0.69295 -0.68786 -0.65515 -0.59102 -0.57484 -0.56046 -0.50246 -0.47852 -0.44671 -0.43971 -0.42337 -0.41161 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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 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 -18.81872 -18.76837 -10.03993 -9.97725 -9.93681 -9.93030 -9.92941 -9.92077 -9.91987 -9.91840 -9.91687 -9.90037 -1.01724 -0.95150 -0.79628 -0.75885 -0.69295 -0.68786 -0.65515 -0.59102 -0.57484 -0.56046 -0.50246 -0.47852 -0.44671 -0.43971 -0.42337 -0.41161 -0.39583 -0.39239 -0.37793 -0.37662 -0.35917 -0.34738 -0.33745 -0.32907 -0.31633 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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 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 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 C 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 1.13238 0.85926 0.95222 0.89530 0.97826 1.21494 1.23117 0.14004 0.39098 0.44927 1.13255 0.85912 0.98243 0.84435 1.10833 1.19848 1.06433 0.25382 0.36361 0.36683 1.17430 0.81411 0.71890 0.62351 0.85256 0.88932 0.88503 0.05827 0.12981 0.09835 1.17434 0.81397 0.75073 0.37110 0.91982 0.88938 0.79446 -0.10936 -0.21624 0.21403 1.17424 0.81420 0.72553 0.66335 0.92865 0.85737 0.90416 0.16620 0.12528 0.17713 1.17426 0.81433 0.72505 0.69840 0.92107 0.91782 0.86534 0.21651 0.21608 0.13630 1.17443 0.81384 0.76831 0.36781 0.78101 0.92162 0.83573 -0.03524 0.00997 0.19551 1.17467 0.81395 0.80391 0.27539 0.80546 0.85386 0.76086 0.05757 0.14470 0.15619 1.17438 0.81405 0.75139 0.56651 0.91215 0.93153 0.77077 0.03972 0.21430 0.24870 1.17435 0.81407 0.75110 0.55296 0.90823 0.93877 0.77928 0.03046 0.16848 0.24078 1.17440 0.81417 0.75388 0.52503 0.93378 0.90681 0.76759 0.12869 0.00072 0.23703 1.17442 0.81417 0.75548 0.53686 0.92716 0.91561 0.76009 0.08262 0.01298 0.23487 0.51538 0.24330 0.50800 0.23984 0.50494 0.23612 0.51027 0.26879 0.51038 0.26178 0.50972 0.25440 0.51541 0.24608 0.51026 0.22781 0.51543 0.25367 0.51512 0.25016 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 O O C C C C C C C C C C H H H H H H H H H H -0.243822 -0.173845 -0.244161 0.397768 -0.536097 -0.685162 0.167027 0.153449 -0.423507 -0.358475 -0.242093 -0.214253 0.241316 0.252168 0.258940 0.220944 0.227845 0.235880 0.238514 0.261933 0.230904 0.234726 0.00000 1.19172167e+00 -1.34581251e+00 -5.14967575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0291 -3.4207 -1.3089 4.7529 -74.5613 -67.4219 -70.9710 9.4036 2.8473 0.4041 -3.5766 3.5629 0.0137 9.4036 2.8473 0.4041 65.8104 9.2030 -4.4855 17.1133 -17.4815 -7.2778 -10.7038 4.0120 -2.5530 5.1546 -1675.8562 -715.0695 -202.6414 64.1368 15.8856 1.1865 9.8010 9.5266 0.9989 -393.9560 -322.5548 -161.1423 6.0623 8.4285 -10.3572 0 -536.8298256 9.799E-9 6.861E-5 -2.6591204,2.6489004,0.0102199,6.9913815,2.1168778,0.3004338 C01 [X(C10H10O2)] 1.1917217 -1.3458125 -0.5149676 @ 0.000219897 -0.000131986 0.000048909 0.000105602 -0.000004796 0.000007213 -0.000025996 -0.000020713 0.000038486 0.000116780 -0.000048882 -0.000001570 0.000030419 -0.000008444 0.000000047 -0.000003748 0.000050521 -0.000068087 -0.000162861 0.000219421 0.000042897 -0.000290732 0.000057113 -0.000059865 -0.000077666 -0.000047671 -0.000017026 -0.000093565 -0.000011945 -0.000015690 0.000070310 0.000006902 0.000000797 0.000048537 0.000010453 0.000006761 0.000012385 -0.000015238 -0.000004163 -0.000026959 -0.000011132 -0.000017368 -0.000005129 0.000006077 -0.000031391 -0.000031563 -0.000026407 0.000009693 0.000022846 -0.000038626 0.000024507 -0.000000678 0.000006306 0.000028669 0.000010520 -0.000012813 0.000002775 0.000039043 0.000022319 0.000007127 0.000023703 -0.000010107 -0.000002801 0.000018854 0.000009646 0.000000080 152.1058 AuxInfo=1/0/N:6,11,12,9,10,5,3,4,7,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s2s5;s4;s7;s9;s10s11;s3;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000095550 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:6,11,12,9,10,5,3,4,7,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s2s5;s4;s7;s9;s10s11;s3;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19856.inp" -scrdir="/scratch/" chk=000095550-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 000095550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000302 0.000074 0.006409 0.002073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.702621e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.0581990935 140 328 140 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 22 22 22 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 0 152.1058 AuxInfo=1/0/N:6,11,12,9,10,5,3,4,7,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s2s5;s4;s7;s9;s10s11;s3;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287111 0.000000 2.894681 3.659918 0.000000 2.482365 4.142802 1.522716 0.000000 2.495886 2.470258 1.551603 2.492964 0.000000 3.502689 3.974035 1.553163 2.538782 2.568154 0.000000 1.429589 3.589249 2.527656 1.415662 2.814394 3.348226 0.000000 1.425369 1.240605 2.555352 2.917437 1.523436 3.146821 2.478563 0.000000 3.748885 5.552075 2.588496 1.413669 3.778610 3.418952 2.421853 4.323920 0.000000 2.407414 4.686507 3.844901 2.474079 4.185636 4.591644 1.407903 3.712563 2.828270 0.000000 4.228938 6.330451 3.880075 2.460695 4.890068 4.639961 2.801225 5.141610 1.413221 2.449905 0.000000 3.706004 5.967725 4.368455 2.847307 5.051270 5.119486 2.427421 4.894511 2.448410 1.411634 1.415504 0.000000 3.908196 4.548364 1.106333 2.156231 2.167712 2.170744 3.391044 3.486641 2.731812 4.595343 4.122610 4.879959 0.000000 3.385401 2.607317 2.214043 3.471199 1.102274 2.785350 3.870251 2.130889 4.698652 5.257028 5.898463 6.127787 2.573610 0.000000 2.897878 3.026179 2.188472 2.772726 1.108761 3.519863 3.050320 2.136317 3.879043 4.261457 4.891749 5.046840 2.452303 1.786794 0.000000 4.251686 4.157824 2.201814 3.499607 2.823531 1.105479 4.307218 3.557650 4.379941 5.615438 5.669797 6.188813 2.510922 2.591296 3.794731 0.000000 4.237478 5.017638 2.199915 2.791360 3.528163 1.103930 3.774736 4.130866 3.223008 4.821471 4.393042 5.070988 2.520930 3.813059 4.361414 1.791453 0.000000 3.038597 3.500880 2.208808 2.814797 2.838224 1.105421 3.160528 2.839057 3.842780 4.329612 4.851409 5.050177 3.101784 3.114973 3.876735 1.789445 1.784169 0.000000 4.643384 6.209898 2.805117 2.168893 4.161478 3.515369 3.417041 4.990216 1.096985 3.925252 2.179701 3.442989 2.543065 4.921160 4.257986 4.324962 3.117171 4.187989 0.000000 2.592192 4.742505 4.691668 3.451890 4.775592 5.364653 2.164219 3.988900 3.921853 1.094009 3.453614 2.196018 5.523365 5.809088 4.839613 6.348390 5.686213 4.933367 5.018796 0.000000 5.323786 7.413735 4.763911 3.449321 5.866203 5.460980 3.896199 6.215059 2.178206 3.441869 1.094980 2.180982 4.836235 6.839636 5.821362 6.458717 5.053238 5.753185 2.509630 4.363167 0.000000 4.578294 6.857311 5.463306 3.942339 6.103659 6.174507 3.421019 5.848978 3.442379 2.172696 2.182642 1.095032 5.958444 7.188414 6.052102 7.255062 6.076401 6.048016 4.350107 2.531626 2.515902 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:6,11,12,9,10,5,3,4,7,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.1/rA:22OO1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s2s5;s4;s7;s9;s10s11;s3;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7182041 0.7715674 0.5854059 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= 4278 NPrTT= 22018 LenC2= 4099 LenP2D= 14713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.34D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.580395116643 -536.487025364089 0.093369752554 -536.706873511767 -0.219848147678 -536.728008106129 -0.021134594361 -536.823144828909 -0.095136722780 -536.829264201867 -0.006119372958 -536.829718712298 -0.000454510431 -536.829789803578 -0.000071091280 -536.829798049808 -0.000008246230 -536.829818739249 -0.000020689441 -536.829818385643 0.000000353606 -536.829818969120 -0.000000583476 -536.829818978353 -0.000000009234 -536.829819023367 -0.000000045013 -536.829819024593 -0.000000001226 -536.829819024635 -0.000000000041 -536.829819024629 0.000000000006 -536.829819024635 -0.000000000006 -536.829819025 18 5.341910198269e+02 -2.599227906092e+03 8.541488681470e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 2.94D+02 8.84D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 6.92D+01 1.47D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 3.82D-01 7.15D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 1.57D-04 1.11D-03. 42 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 2.26D-08 1.87D-05. 7 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 3.26D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 9.08D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.412 -0.250 109.669 0.016 -6.896 64.125 286.119 -12.846 215.044 3.217 -25.814 101.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT821.600S 2017-06-20T18:26:34.000+02:00 -18.81872 -18.76837 -10.03993 -9.97725 -9.93680 -9.93029 -9.92941 -9.92077 -9.91987 -9.91840 -9.91687 -9.90037 -1.01724 -0.95150 -0.79628 -0.75885 -0.69295 -0.68786 -0.65515 -0.59102 -0.57484 -0.56046 -0.50246 -0.47852 -0.44671 -0.43970 -0.42337 -0.41161 -0.39583 -0.39239 -0.37793 -0.37662 -0.35917 -0.34738 -0.33745 -0.32907 -0.31633 -0.31205 -0.29992 -0.28896 -0.23641 -0.23307 -0.21737 -0.06644 -0.05141 -0.03284 0.04752 0.08229 0.08870 0.10252 0.10619 0.11079 0.12117 0.12771 0.12819 0.14168 0.14931 0.15751 0.15858 0.16885 0.18216 0.19780 0.20748 0.22389 0.22849 0.22939 0.24677 0.26635 0.26717 0.27441 0.29510 0.29781 0.32528 0.33295 0.33510 0.34385 0.35199 0.35740 0.36815 0.37445 0.38007 0.38745 0.40138 0.40250 0.41521 0.43594 0.44307 0.45765 0.47711 0.48982 0.49936 0.51466 0.53159 0.55857 0.57455 0.60634 0.61526 0.64956 0.66227 0.68818 0.72562 0.73790 0.75138 0.84072 0.85639 0.86328 0.88946 0.89194 0.91856 0.93856 0.97069 0.98202 0.99954 1.05392 1.09209 1.09489 1.09903 1.11608 1.12911 1.17088 1.18622 1.20376 1.25510 1.30148 1.34425 1.46143 1.64350 1.74280 22.28320 22.41350 22.51304 22.56326 22.56856 22.61075 22.64691 22.65502 22.67397 22.77003 41.50991 41.53897 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 O O C C C C C C C C C C H H H H H H H H H H -0.243820 -0.173847 -0.244143 0.397811 -0.536117 -0.685157 0.167059 0.153438 -0.423540 -0.358485 -0.242105 -0.214249 0.241311 0.252170 0.258948 0.220941 0.227840 0.235874 0.238517 0.261931 0.230903 0.234722 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 C C C C C C C C C C -0.243820 -0.173847 -0.002832 0.397811 -0.024999 -0.000502 0.167059 0.153438 -0.185023 -0.096554 -0.011202 0.020472 0.00000 -1.15747091e+00 1.37962072e+00 -5.03514937e-01 1.51411995e+02 -2.49503247e-01 1.09668706e+02 1.64698685e-02 -6.89618857e+00 6.41251981e+01 -9.0112 -0.0008 -0.0001 0.0003 6.5240 14.2639 80.8565 104.7096 124.9894 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 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 80.8454 104.7027 124.9860 216.1859 235.5930 267.7716 336.5254 349.4308 413.0321 457.8569 475.1774 498.5544 545.2323 568.3774 588.1373 683.2236 716.0777 749.1630 765.9323 801.5938 855.3049 872.6054 878.8326 937.3266 948.0330 982.0069 984.2518 1027.6749 1064.5672 1076.7178 1106.6816 1125.6085 1168.8625 1171.4652 1204.9553 1227.3053 1249.9420 1287.5747 1312.3276 1345.0387 1389.7784 1391.6050 1439.0386 1443.2995 1471.0961 1472.1867 1483.6152 1592.6336 1617.9152 1692.6962 2981.4196 2991.3671 3012.5336 3078.4024 3087.6029 3090.1146 3122.3530 3141.8756 3160.4112 3175.8483 6.1488 3.3108 3.6932 1.9975 1.4771 3.8427 3.5176 2.7744 5.9712 5.6615 3.3988 4.0036 3.4554 3.7878 5.6736 5.3101 5.2648 3.4740 1.2832 3.3789 4.3749 1.4371 2.8108 1.9975 1.3818 1.8923 1.3194 2.1052 2.1468 1.7826 1.9006 3.6300 1.1882 1.7870 1.8077 1.4016 1.7358 1.5680 1.4684 1.5751 4.2341 1.3399 1.0912 2.3056 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