Gaussian 09 GINC-KIMIK2033 CBGUSER 000253216 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 136.0684 0 1 AuxInfo=1/0/N:8,9,7,10,5,6,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.2,8.2/rA:20OON2N2NNC3CCC3HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s2s7;s4s5s6;s8;s8;s9;s9;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2718.inp" -scrdir="/scratch/" chk=000253216.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000253216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 8 15 9 16 4 7 10 10 17 18 10 19 20 8 9 11 12 13 14 1.4243 1.0012 1.4358 0.9899 1.3773 1.3016 1.3363 1.424 1.0146 1.0197 1.4156 1.0123 1.0187 1.5209 1.5133 1.1107 1.1077 1.1091 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 4 3 10 10 17 10 10 19 3 3 8 1 1 1 7 7 11 2 2 2 7 7 13 4 4 5 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 15 16 7 10 17 18 18 19 20 20 8 9 9 7 11 12 11 12 12 7 13 14 13 14 14 5 6 6 110.131 109.5757 117.8151 116.5017 115.6328 114.2507 111.2467 117.542 115.2543 112.3115 115.2424 126.4519 118.2505 112.3586 103.0465 109.8043 112.1248 109.7873 109.5253 112.4514 108.5166 103.4211 111.9636 111.1154 108.9797 116.7796 128.2381 114.9285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 7 4 4 3 3 17 17 18 18 19 19 20 20 3 3 3 9 9 9 3 3 3 8 8 8 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 4 7 7 10 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 7 11 12 7 13 14 10 8 9 5 6 4 6 4 6 4 5 4 5 1 11 12 1 11 12 2 13 14 2 13 14 -64.6745 174.4386 57.8174 -57.6528 66.7621 -177.6092 -171.9924 -175.8844 1.3489 -167.2862 15.5379 -136.9769 40.5773 -5.9058 171.6483 -153.3523 29.428 -17.3461 165.4342 -141.817 -26.3035 95.6815 40.7091 156.2226 -81.7923 148.9573 26.4666 -95.6516 -33.8836 -156.3744 81.5075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3024 LenP2D= 10610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.38D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00351 0.00828 0.01119 0.01377 0.01473 0.01525 0.01745 0.01858 0.02333 0.03248 0.03736 0.04269 0.06497 0.06619 0.07173 0.07302 0.11683 0.12103 0.14174 0.14549 0.14929 0.15624 0.15969 0.16004 0.16129 0.18177 0.21747 0.22704 0.24269 0.24990 0.25129 0.27702 0.28237 0.30662 0.31747 0.32528 0.32752 0.32795 0.33046 0.37985 0.40731 0.41211 0.43091 0.44384 0.44475 0.45151 0.45578 0.46327 0.47733 0.49494 0.50241 0.59727 0.71555 RFO step: Lambda=-1.26904822D-07. 1 2 3 0.00134709 0.00000165 0.00000000 0.00000190 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.79183 1.89125 2.83807 1.87356 2.68580 2.49358 2.55051 2.61097 1.91884 1.92207 2.59881 1.91783 1.93565 2.86423 2.87050 2.08204 2.10413 2.08357 2.08438 1.86437 1.88311 2.03226 1.91641 2.13627 2.03653 2.09062 2.16105 1.98308 2.12430 2.05945 2.17942 2.04356 1.95952 1.86027 1.91038 1.91690 1.91355 1.90189 1.92879 1.93274 1.80312 1.93240 1.93658 1.92667 2.04637 2.15916 2.07765 -0.67623 -2.77581 1.45300 -1.26231 0.88551 2.94833 3.13396 3.12172 0.02297 -3.09795 0.04540 -2.91662 0.22331 0.01190 -3.13135 -2.97586 0.16751 -0.01565 3.12772 -2.02728 0.03916 2.12848 1.07483 3.14127 -1.05260 2.02227 -0.12575 -2.27146 -1.07683 3.05834 0.91263 -0.00013 0.00002 -0.00001 -0.00003 0.00001 -0.00009 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00009 0.00007 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00014 0.00007 -0.00014 -0.00003 0.00012 -0.00012 0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00016 0.00009 0.00001 0.00004 0.00002 0.00003 -0.00018 0.00021 0.00002 -0.00002 0.00004 -0.00005 0.00003 -0.00005 -0.00002 -0.00010 0.00013 0.00020 -0.00031 0.00004 0.00001 0.00016 0.00007 -0.00019 -0.00009 0.00003 0.00012 0.00011 0.00001 -0.00012 -0.00015 -0.00002 0.00004 -0.00002 -0.00137 -0.00148 -0.00147 -0.00122 -0.00110 -0.00116 0.00033 0.00024 -0.00010 -0.00017 -0.00014 -0.00006 -0.00009 0.00008 0.00005 0.00049 0.00052 -0.00045 -0.00042 0.00024 0.00033 0.00014 0.00057 0.00066 0.00047 0.00199 0.00181 0.00207 0.00164 0.00146 0.00172 -0.00034 0.00005 -0.00001 -0.00005 0.00004 -0.00012 0.00006 -0.00007 -0.00006 -0.00003 -0.00005 -0.00004 -0.00002 0.00020 0.00014 0.00001 0.00005 -0.00001 -0.00006 0.00001 0.00003 0.00012 0.00001 0.00031 0.00015 0.00020 0.00026 -0.00002 0.00012 0.00006 0.00009 -0.00014 0.00023 0.00002 0.00021 -0.00014 -0.00024 -0.00008 -0.00011 0.00000 -0.00006 0.00001 0.00003 0.00013 -0.00008 -0.00004 0.00012 0.00069 0.00071 0.00068 -0.00035 -0.00041 -0.00030 -0.00068 0.00017 0.00009 0.00021 -0.00055 -0.00401 -0.00329 -0.00051 0.00021 -0.00141 -0.00218 0.00083 0.00006 -0.00008 0.00001 -0.00033 0.00000 0.00009 -0.00025 -0.00045 -0.00039 -0.00057 -0.00054 -0.00047 -0.00066 -0.00048 0.00012 -0.00015 -0.00009 0.00016 -0.00025 0.00010 -0.00007 -0.00005 -0.00002 -0.00005 -0.00001 -0.00001 0.00036 0.00023 0.00002 0.00009 0.00001 -0.00003 -0.00017 0.00025 0.00015 0.00000 0.00034 0.00010 0.00023 0.00022 -0.00003 0.00003 0.00019 0.00028 -0.00045 0.00027 0.00003 0.00037 -0.00007 -0.00044 -0.00017 -0.00008 0.00012 0.00005 0.00002 -0.00009 -0.00002 -0.00010 0.00000 0.00010 -0.00068 -0.00077 -0.00079 -0.00157 -0.00152 -0.00146 -0.00034 0.00042 -0.00001 0.00004 -0.00069 -0.00407 -0.00338 -0.00043 0.00026 -0.00092 -0.00166 0.00038 -0.00036 0.00017 0.00033 -0.00018 0.00058 0.00074 0.00023 0.00154 0.00143 0.00150 0.00110 0.00099 0.00106 2.79134 1.89137 2.83792 1.87347 2.68595 2.49333 2.55061 2.61090 1.91879 1.92205 2.59876 1.91782 1.93564 2.86459 2.87073 2.08206 2.10422 2.08358 2.08435 1.86420 1.88336 2.03240 1.91641 2.13661 2.03663 2.09085 2.16127 1.98305 2.12433 2.05964 2.17971 2.04311 1.95979 1.86030 1.91075 1.91683 1.91312 1.90172 1.92870 1.93286 1.80318 1.93242 1.93650 1.92665 2.04627 2.15916 2.07776 -0.67691 -2.77658 1.45221 -1.26388 0.88399 2.94688 3.13361 3.12214 0.02297 -3.09790 0.04471 -2.92069 0.21993 0.01147 -3.13109 -2.97678 0.16585 -0.01527 3.12737 -2.02711 0.03949 2.12829 1.07541 -3.14117 -1.05237 2.02381 -0.12432 -2.26996 -1.07573 3.05933 0.91369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000027 0.006275 0.001347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.215124e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 8 15 9 16 4 7 10 10 17 18 10 19 20 8 9 11 12 13 14 1.4774 1.0008 1.5018 0.9914 1.4213 1.3195 1.3497 1.3817 1.0154 1.0171 1.3752 1.0149 1.0243 1.5157 1.519 1.1018 1.1135 1.1026 1.103 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 9 4 3 10 10 17 10 10 19 3 3 8 1 1 1 7 7 11 2 2 2 7 7 13 4 4 5 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 15 16 7 10 17 18 18 19 20 20 8 9 9 7 11 12 11 12 12 7 13 14 13 14 14 5 6 6 106.8204 107.8943 116.4397 109.8022 122.399 116.6846 119.7837 123.8191 113.6224 121.7137 117.998 124.8718 117.0874 112.2722 106.5855 109.4567 109.8304 109.6385 108.9702 110.5113 110.7377 103.3114 110.7184 110.9581 110.39 117.2485 123.7108 119.0407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 16 16 16 7 4 4 3 3 17 17 18 18 19 19 20 20 3 3 3 9 9 9 3 3 3 8 8 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 4 7 7 10 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 7 11 12 7 13 14 10 8 9 5 6 4 6 4 6 4 5 4 5 1 11 12 1 11 12 2 13 14 2 13 -38.7452 -159.0422 83.251 -72.3251 50.7361 168.9271 179.5624 178.8613 1.3163 -177.4992 2.6011 -167.1099 12.7947 0.6821 -179.4134 -170.5042 9.5979 -0.8966 179.2054 -116.1546 2.2438 121.9528 61.5832 -180.0185 -60.3094 115.8675 -7.205 -130.145 -61.6977 175.2298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0684 AuxInfo=1/0/N:8,9,7,10,5,6,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.2,8.2/rA:20OON2N2NNC3CCC3HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s2s7;s4s5s6;s8;s8;s9;s9;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.466614 0.000000 3.523082 3.643412 0.000000 4.681849 4.152088 1.377290 0.000000 7.017205 6.331899 3.593494 2.351197 0.000000 6.105351 6.269907 2.847251 2.476129 2.393948 0.000000 2.447437 2.451726 1.301616 2.294375 4.643745 4.125220 0.000000 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0.89029 0.10668 0.16474 0.16791 1.17434 0.81424 0.74451 0.61720 0.80219 0.90829 0.90684 0.11758 0.11902 0.19921 1.17455 0.81454 0.79330 0.20580 0.88050 0.82251 0.78338 0.04511 0.11607 0.18027 0.51018 0.25134 0.51571 0.28329 0.51000 0.24394 0.51054 0.25728 0.46909 0.16441 0.48071 0.15857 0.50122 0.20371 0.49222 0.19075 0.49949 0.19397 0.48784 0.17543 4.7434 0.2742 -0.1227 4.7529 -51.3356 -55.7467 -60.6966 2.9157 5.3640 -1.9467 4.5907 0.1796 -4.7703 2.9157 5.3640 -1.9467 104.2251 27.6878 11.1117 35.6192 -1.9233 1.2211 -15.6698 -8.4660 0.5880 4.1600 -1806.6185 -459.5011 -115.2236 -74.1441 149.7552 -123.2965 7.7810 51.3128 -12.4873 -385.2657 -384.7396 -95.6829 -26.8877 10.8302 -31.7906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0684 AuxInfo=1/0/N:8,9,7,10,5,6,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.2,8.2/rA:20OON2N2NNC3CCC3HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s2s7;s4s5s6;s8;s8;s9;s9;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.827930 0.000000 3.448801 3.509639 0.000000 4.623058 3.849938 1.421262 0.000000 6.863844 5.973243 3.556549 2.331995 0.000000 5.740099 5.902385 2.602205 2.402741 2.375920 0.000000 2.485415 2.482253 1.319544 2.330507 4.650796 3.920936 0.000000 1.477371 3.079296 2.432339 3.729938 5.980561 4.791713 1.515684 0.000000 3.097778 1.501839 2.518045 2.821118 5.035853 4.975269 1.519002 2.588704 0.000000 5.623137 5.137749 2.267442 1.349672 1.381663 1.375232 3.477142 4.697073 4.163624 0.000000 2.079848 4.060100 2.512558 3.931010 5.983530 4.397933 2.155040 1.101769 3.516909 4.622366 0.000000 2.125624 3.486866 3.169747 4.371368 6.620563 5.531203 2.161358 1.113455 2.861517 5.385095 1.803126 0.000000 4.110451 2.154965 2.667308 2.375334 4.316278 4.745917 2.169807 3.523370 1.102578 3.694277 4.318337 3.832477 0.000000 3.399695 2.057904 3.284653 3.671326 5.839914 5.766512 2.173149 2.821486 1.103009 4.989407 3.829669 2.648519 1.811005 0.000000 1.000806 1.961982 3.617720 4.565300 6.827598 6.040169 2.504272 2.009963 2.598061 5.699669 2.873073 2.520720 3.606003 2.910748 0.000000 3.170888 0.991444 3.477635 3.642092 5.584037 5.603351 2.751137 3.508393 2.038014 4.823328 4.334526 4.143441 2.355479 2.876698 2.391917 0.000000 7.664723 6.904496 4.371410 3.263543 1.015408 2.625922 5.543233 6.801408 6.016612 2.107957 6.694435 7.481490 5.318773 6.838659 7.682436 6.455544 0.000000 7.027422 5.726586 3.866309 2.473598 1.017116 3.276702 4.754921 6.197135 4.823707 2.050783 6.373586 6.773975 3.942111 5.589802 6.850061 5.346989 1.758296 0.000000 6.691260 6.909425 3.605202 3.327203 2.641549 1.014873 4.922185 5.735072 5.972448 2.115380 5.251726 6.447384 5.693654 6.742707 7.030667 6.583491 2.507697 3.644783 0.000000 4.964735 5.549217 2.149369 2.541485 3.262013 1.024303 3.392715 4.006553 4.662258 2.017269 3.478362 4.767649 4.663780 5.405366 5.388319 5.334706 3.628678 4.060546 1.781034 0.000000 2.5233267 0.6325341 0.5370900 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3033 LenP2D= 10666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.48D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -526.975118561622 -527.000117339414 -0.024998777791 -527.154758735339 -0.154641395925 -527.159550839116 -0.004792103777 -527.165013460708 -0.005462621592 -527.166654032886 -0.001640572179 -527.166708875039 -0.000054842152 -527.166713329063 -0.000004454024 -527.166714259550 -0.000000930488 -527.166713256615 0.000001002935 -527.166713325590 -0.000000068974 -527.166713356643 -0.000000031053 -527.166713387969 -0.000000031326 -527.166713394542 -0.000000006573 -527.166713394697 -0.000000000155 -527.166713394714 -0.000000000017 -527.166713394714 0.000000000000 -527.166713395 17 5.251259745729e+02 -2.306914540171e+03 7.186755333258e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27392553. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86619284e+00 1.07873439e-01 -4.82613265e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.034469841 -0.000581761 0.015751999 -0.021758491 -0.019612538 0.012690800 0.004083765 0.029672258 0.006948709 0.022852294 -0.020550105 -0.005819123 -0.014398593 0.006371741 0.011067229 -0.009980284 -0.013215865 -0.013619806 -0.005799853 0.005796366 -0.002651194 0.005758232 0.008483395 -0.003278679 0.016059363 -0.007668719 -0.007631943 0.010022112 0.000074619 0.002591196 0.007688030 -0.005132698 -0.008559559 0.002220296 0.003085603 -0.005341662 0.004588090 0.004631325 -0.006433526 0.004645258 0.001079163 0.000541147 0.005132696 0.005480429 0.003187526 -0.000466920 0.000051211 0.000028433 0.009216089 0.006410078 0.003471844 -0.006632259 -0.000831205 -0.006077449 0.011010284 -0.000402457 -0.001734234 -0.009770269 -0.003140840 0.004868292 0.034469841 0.010591271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.188711833768 -527.188725637125 -0.000013803357 -527.188724688320 0.000000948805 -527.188725907295 -0.000001218975 -527.188725926657 -0.000000019362 -527.188725940269 -0.000000013613 -527.188725940728 -0.000000000458 -527.188725940780 -0.000000000053 -527.188725940791 -0.000000000011 -527.188725941 9 5.248713657223e+02 -2.307383510873e+03 7.191452044307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27393850. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 -18.772321 -18.725045 -14.029542 -14.020869 -14.018733 -13.990568 -10.015194 -9.943412 -9.927834 -9.926522 -0.933365 -0.924743 -0.891246 -0.864488 -0.814774 -0.747341 -0.648056 -0.610936 -0.567623 -0.526796 -0.508439 -0.477372 -0.458579 -0.442849 -0.428519 -0.411285 -0.379905 -0.375253 -0.365371 -0.342762 -0.316710 -0.302228 -0.281415 -0.269036 -0.238280 -0.226821 -0.193463 -0.179995 -0.175086 -0.056457 0.016464 0.036182 0.055952 0.071846 0.094217 0.099573 0.117527 0.125674 0.137154 0.140258 0.160542 0.166468 0.178068 0.186876 0.211552 0.223200 0.240520 0.241232 0.285363 0.292101 0.304366 0.321934 0.329192 0.336327 0.365577 0.377433 0.384730 0.407715 0.416584 0.424753 0.446685 0.456026 0.468902 0.488666 0.494177 0.510922 0.541788 0.601410 0.626538 0.647347 0.659916 0.662728 0.680181 0.702260 0.715758 0.768311 0.820712 0.832544 0.843299 0.856102 0.884533 0.895503 0.932209 0.946440 0.963322 0.974107 1.036516 1.062353 1.064991 1.110158 1.128591 1.147886 1.188606 1.248674 1.292840 1.389096 1.401509 1.448336 1.616064 1.673981 22.358721 22.400072 22.604472 22.621545 31.415436 31.465444 31.512917 31.537005 41.460743 41.518270 29.119416 29.119111 22.046613 22.046465 22.046808 22.047372 15.960628 15.958642 15.959170 15.955200 2.392868 2.024022 2.530529 2.037531 2.022823 1.982749 1.802720 1.640338 1.737883 1.475062 1.466147 1.625106 1.563589 1.552527 1.638680 1.397317 1.406633 1.367422 1.477281 1.443128 1.938140 1.603949 1.947984 2.136601 1.718058 2.258775 2.161823 1.770708 2.055864 1.924381 1.999118 1.331186 1.646758 1.647142 1.433084 1.858243 1.833121 1.330133 1.402291 1.619102 1.617530 1.427373 1.860492 2.109438 1.870767 1.754557 1.362449 1.125016 1.188941 1.174302 1.546769 1.273940 1.615335 2.038674 2.003397 2.019882 1.392099 1.650015 2.346333 2.482406 2.994691 2.127521 2.417168 2.700327 2.136858 2.014704 3.380214 2.394149 2.329581 2.201458 2.241985 2.273337 2.457261 2.606199 2.414514 2.583874 2.718386 2.957627 3.076199 2.872932 2.974846 2.952213 2.595602 2.906089 2.872608 2.941730 2.721601 3.006431 2.842703 2.506471 2.721707 2.631158 2.601583 2.882385 3.287224 3.592966 4.052634 3.907953 4.841619 4.692869 57.401370 57.420506 57.392445 57.379634 80.074085 80.073561 80.087641 80.050651 105.851871 105.851208 5.248713657223D+02 PT1052.900S 2018-02-15T08:18:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C H H H H H H H H H H -0.464153 -0.457075 -0.080359 -0.156933 -0.597103 -0.594703 0.075364 -0.405917 -0.403415 0.183991 0.238479 0.200997 0.246056 0.232180 0.366503 0.360715 0.295066 0.317033 0.306542 0.336732 0.00000 -13.99057 -10.01519 -9.94341 -9.92783 -9.92652 -0.93336 -0.92474 -0.89125 -0.86449 -0.81477 -0.74734 -0.64806 -0.61094 -0.56762 -0.52680 -0.50844 -0.47737 -0.45858 -0.44285 -0.42852 -0.41128 -0.37991 -0.37525 -0.36537 -0.34276 -0.31671 -0.30223 -0.28142 -0.26904 -0.23828 -0.22682 -0.19346 -0.18000 -0.17509 -0.05646 0.01646 0.03618 0.05595 0.07185 0.09422 0.09957 0.11753 0.12567 0.13715 0.14026 0.16054 0.16647 0.17807 0.18688 0.21155 0.22320 0.24052 0.24123 0.28536 0.29210 0.30437 0.32193 0.32919 0.33633 0.36558 0.37743 0.38473 0.40772 0.41658 0.42475 0.44668 0.45603 0.46890 0.48867 0.49418 0.51092 0.54179 0.60141 0.62654 0.64735 0.65992 0.66273 0.68018 0.70226 0.71576 0.76831 0.82071 0.83254 0.84330 0.85610 0.88453 0.89550 0.93221 0.94644 0.96332 0.97411 1.03652 1.06235 1.06499 1.11016 1.12859 1.14789 1.18861 1.24867 1.29284 1.38910 1.40151 1.44834 1.61606 1.67398 22.35872 22.40007 22.60447 22.62155 31.41544 31.46544 31.51292 31.53701 41.46074 41.51827 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 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 -18.77232 -18.72505 -14.02954 -14.02087 -14.01873 -13.99057 -10.01519 -9.94341 -9.92783 -9.92652 -0.93336 -0.92474 -0.89125 -0.86449 -0.81477 -0.74734 -0.64806 -0.61094 -0.56762 -0.52680 -0.50844 -0.47737 -0.45858 -0.44285 -0.42852 -0.41128 -0.37991 -0.37525 -0.36537 -0.34276 -0.31671 -0.30223 -0.28142 -0.26904 -0.23828 -0.22682 -0.19346 -0.18000 -0.17509 -0.05646 0.01646 0.03618 0.05595 0.07185 0.09422 0.09957 0.11753 0.12567 0.13715 0.14026 0.16054 0.16647 0.17807 0.18688 0.21155 0.22320 0.24052 0.24123 0.28536 0.29210 0.30437 0.32193 0.32919 0.33633 0.36558 0.37743 0.38473 0.40772 0.41658 0.42475 0.44668 0.45603 0.46890 0.48867 0.49418 0.51092 0.54179 0.60141 0.62654 0.64735 0.65992 0.66273 0.68018 0.70226 0.71576 0.76831 0.82071 0.83254 0.84330 0.85610 0.88453 0.89550 0.93221 0.94644 0.96332 0.97411 1.03652 1.06235 1.06499 1.11016 1.12859 1.14789 1.18861 1.24867 1.29284 1.38910 1.40151 1.44834 1.61606 1.67398 22.35872 22.40007 22.60447 22.62155 31.41544 31.46544 31.51292 31.53701 41.46074 41.51827 0.00000 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.02338 0.00481 -0.12088 0.02440 -0.00296 -0.01960 0.02202 0.02942 -0.01328 0.00512 0.00289 0.00665 -0.00681 -0.00794 0.01174 -0.00032 0.00880 0.00311 0.00703 -0.01054 -0.01304 0.02074 -0.01681 0.03473 -0.00002 -0.02039 -0.00281 -0.00006 0.00164 0.01094 -0.00362 -0.00127 0.00019 0.00729 -0.01947 -0.04802 0.01780 -0.01250 0.00874 0.00849 0.00364 0.02243 0.00504 0.00251 -0.00032 -0.00285 0.00341 -0.00974 -0.00547 -0.00469 -0.00702 0.00499 0.01145 0.01330 0.00503 -0.00157 -0.00154 0.00270 0.00774 0.00184 -0.00096 0.00097 0.00508 0.00684 0.01083 -0.00154 -0.00120 0.00479 0.01178 0.00032 0.00460 0.00418 0.01764 -0.00240 -0.00801 0.00040 -0.00551 -0.00155 0.01024 -0.00253 -0.01098 -0.00881 0.01777 -0.00068 0.00129 0.00798 0.01059 -0.03922 -0.00913 0.00504 0.00852 0.01202 -0.01069 -0.01854 0.04132 -0.00231 -0.01950 0.01367 0.06149 0.12104 0.00041 -0.00284 0.00215 0.00020 0.00106 -0.00044 0.00105 0.00013 0.15212 -1.72387 0.00000 0.45930 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.03102 0.00636 -0.16052 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|12 H 1S|2S|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 1.13237 0.85949 0.94613 0.91011 1.20618 1.08999 1.13484 0.45927 0.32567 0.40105 1.13239 0.85948 0.94764 0.91391 1.12734 1.31644 0.97891 0.40446 0.55236 0.23112 1.15991 0.83015 0.89894 0.77802 0.91842 1.10113 0.84360 0.00868 0.26824 0.31520 1.15983 0.83027 0.88834 0.77587 0.84266 1.04804 0.99815 0.01246 0.28761 0.35981 1.15904 0.83142 0.82018 0.71729 0.96695 0.98914 1.20502 0.17749 0.23080 0.52844 1.15903 0.83143 0.82046 0.71395 1.00764 0.95203 1.20467 0.21780 0.17747 0.54259 1.17442 0.81421 0.77232 0.33631 0.88119 0.89349 0.77734 -0.01066 0.01244 0.22891 1.17440 0.81420 0.74146 0.64998 0.83657 0.93721 0.82061 0.12760 0.16629 0.11082 1.17439 0.81420 0.74199 0.66046 0.91267 0.89485 0.78797 0.20740 0.12232 0.11686 1.17450 0.81456 0.79679 0.13992 0.88704 0.84044 0.78495 0.03148 0.09041 0.17018 0.51425 0.26041 0.51257 0.30609 0.50910 0.22213 0.51345 0.26406 0.46964 0.17419 0.48539 0.15900 0.49331 0.19380 0.48642 0.17826 0.49355 0.20005 0.47147 0.16309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C H H H H H H H H H H -0.465100 -0.464052 -0.122284 -0.203056 -0.625755 -0.627063 0.120038 -0.379133 -0.433108 0.269731 0.225345 0.181346 0.268771 0.222490 0.356175 0.355607 0.312891 0.335314 0.306398 0.365445 0.00000 2.82077340e+00 -1.00604553e-01 -1.70061589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1697 -0.2557 -0.4323 7.1873 -49.8554 -56.0738 -59.9549 5.5808 6.8340 -2.8226 5.4393 -0.7791 -4.6602 5.5808 6.8340 -2.8226 159.4654 17.7573 8.0218 35.8461 0.6842 -4.2230 -10.5276 -9.7800 0.6570 7.4985 -1597.5680 -469.0023 -128.9778 2.1259 116.5678 -76.1622 1.6470 18.0287 -9.7896 -377.5583 -354.0124 -100.5847 -13.1800 16.1972 -7.6051 0 -527.1887259 7.086E-9 4.928E-5 4.0439528,-0.5792242,-3.4647286,4.14917,5.0809369,-2.0985032 C01 [X(C4H10N4O2)] 2.8207734 -0.1006046 -0.1700616 @ 0.000095888 0.000067597 -0.000072172 0.000025883 0.000028987 0.000023852 -0.000104368 -0.000058201 0.000002140 0.000020821 0.000012161 -0.000030038 -0.000011235 0.000003522 0.000042272 0.000005846 0.000001243 -0.000029441 0.000171412 0.000071867 -0.000013031 -0.000183498 0.000002556 0.000131905 -0.000044014 -0.000091754 -0.000027654 0.000008969 -0.000006500 0.000034466 -0.000004220 -0.000000383 0.000005579 0.000020079 -0.000008078 -0.000021219 0.000009259 0.000012803 0.000010246 0.000011965 0.000004052 0.000018433 -0.000010654 -0.000024747 -0.000020157 -0.000010417 -0.000029481 -0.000033019 0.000004649 0.000003637 -0.000046458 0.000002514 -0.000000126 -0.000002758 -0.000006596 0.000009105 0.000021659 -0.000002282 0.000001738 0.000005396 136.0684 AuxInfo=1/0/N:8,9,7,10,5,6,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.2,8.2/rA:20OON2N2NNC3CCC3HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s2s7;s4s5s6;s8;s8;s9;s9;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000253216 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.0684 0 1 AuxInfo=1/0/N:8,9,7,10,5,6,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.2,8.2/rA:20OON2N2NNC3CCC3HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s2s7;s4s5s6;s8;s8;s9;s9;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3458.inp" -scrdir="/scratch/" chk=000253216-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 000253216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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| 0.000168 0.000050 0.046269 0.011218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.702292e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 536.1782055137 120 280 120 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0684 AuxInfo=1/0/N:8,9,7,10,5,6,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.2,8.2/rA:20OON2N2NNC3CCC3HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s2s7;s4s5s6;s8;s8;s9;s9;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.827931 0.000000 3.448801 3.509639 0.000000 4.623058 3.849937 1.421261 0.000000 6.863844 5.973242 3.556548 2.331995 0.000000 5.740100 5.902385 2.602205 2.402742 2.375920 0.000000 2.485416 2.482254 1.319544 2.330506 4.650796 3.920935 0.000000 1.477371 3.079296 2.432339 3.729938 5.980560 4.791713 1.515684 0.000000 3.097779 1.501840 2.518046 2.821118 5.035853 4.975269 1.519002 2.588704 0.000000 5.623137 5.137748 2.267442 1.349672 1.381663 1.375233 3.477141 4.697073 4.163623 0.000000 2.079849 4.060101 2.512558 3.931010 5.983529 4.397933 2.155040 1.101769 3.516909 4.622366 0.000000 2.125625 3.486866 3.169747 4.371368 6.620563 5.531203 2.161358 1.113456 2.861518 5.385095 1.803126 0.000000 4.110451 2.154965 2.667308 2.375333 4.316278 4.745917 2.169807 3.523369 1.102577 3.694276 4.318336 3.832476 0.000000 3.399696 2.057904 3.284653 3.671326 5.839915 5.766512 2.173149 2.821486 1.103008 4.989407 3.829669 2.648519 1.811005 0.000000 1.000807 1.961982 3.617720 4.565299 6.827598 6.040169 2.504272 2.009962 2.598061 5.699668 2.873073 2.520720 3.606002 2.910747 0.000000 3.170888 0.991444 3.477635 3.642091 5.584036 5.603351 2.751137 3.508393 2.038014 4.823327 4.334525 4.143441 2.355478 2.876698 2.391917 0.000000 7.664723 6.904496 4.371409 3.263543 1.015408 2.625922 5.543232 6.801407 6.016612 2.107958 6.694434 7.481490 5.318773 6.838659 7.682436 6.455543 0.000000 7.027423 5.726585 3.866309 2.473598 1.017116 3.276702 4.754921 6.197135 4.823707 2.050783 6.373586 6.773976 3.942112 5.589802 6.850061 5.346988 1.758296 0.000000 6.691260 6.909425 3.605202 3.327203 2.641548 1.014873 4.922185 5.735071 5.972448 2.115380 5.251726 6.447384 5.693653 6.742707 7.030667 6.583491 2.507697 3.644783 0.000000 4.964735 5.549217 2.149368 2.541485 3.262012 1.024303 3.392715 4.006553 4.662258 2.017269 3.478362 4.767649 4.663780 5.405366 5.388319 5.334706 3.628678 4.060546 1.781034 0.000000 C4H10N4O2 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 0 136.0684 AuxInfo=1/0/N:8,9,7,10,5,6,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.2,8.2/rA:20OON2N2NNC3CCC3HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s2s7;s4s5s6;s8;s8;s9;s9;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 2.5233262 0.6325341 0.5370901 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= 3240 NPrTT= 16530 LenC2= 3033 LenP2D= 10666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.48D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -527.004490585183 -527.014775186458 -0.010284601275 -527.161032985260 -0.146257798802 -527.173298535201 -0.012265549941 -527.185340223385 -0.012041688184 -527.188576020980 -0.003235797595 -527.188754873784 -0.000178852804 -527.188764667173 -0.000009793389 -527.188767472635 -0.000002805462 -527.188730885277 0.000036587358 -527.188730852452 0.000000032825 -527.188731023466 -0.000000171015 -527.188731043803 -0.000000020337 -527.188731054797 -0.000000010994 -527.188731054944 -0.000000000147 -527.188731054971 -0.000000000027 -527.188731054974 -0.000000000003 -527.188731055 17 5.248714497593e+02 -2.307383810222e+03 7.191454238943e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27394050. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27387274. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.01D-15 1.59D-09 XBig12= 4.06D+02 1.78D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.01D-15 1.59D-09 XBig12= 1.13D+02 2.45D+00. 60 vectors produced by pass 2 Test12= 5.01D-15 1.59D-09 XBig12= 4.59D-01 1.27D-01. 60 vectors produced by pass 3 Test12= 5.01D-15 1.59D-09 XBig12= 1.20D-04 1.14D-03. 36 vectors produced by pass 4 Test12= 5.01D-15 1.59D-09 XBig12= 7.43D-09 9.97D-06. 4 vectors produced by pass 5 Test12= 5.01D-15 1.59D-09 XBig12= 4.89D-13 6.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.058 0.219 77.599 -6.958 0.919 52.603 286.207 -4.801 128.786 -16.827 3.842 83.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT481.900S 2018-02-15T08:20:34.000+01:00 -18.77232 -18.72504 -14.02954 -14.02087 -14.01872 -13.99055 -10.01519 -9.94341 -9.92783 -9.92652 -0.93336 -0.92474 -0.89124 -0.86449 -0.81477 -0.74734 -0.64806 -0.61094 -0.56762 -0.52679 -0.50844 -0.47737 -0.45858 -0.44285 -0.42852 -0.41128 -0.37990 -0.37525 -0.36537 -0.34276 -0.31671 -0.30222 -0.28141 -0.26903 -0.23828 -0.22682 -0.19346 -0.17999 -0.17508 -0.05645 0.01647 0.03619 0.05596 0.07185 0.09422 0.09958 0.11753 0.12569 0.13716 0.14026 0.16054 0.16648 0.17807 0.18688 0.21155 0.22321 0.24054 0.24125 0.28540 0.29210 0.30438 0.32194 0.32920 0.33636 0.36558 0.37745 0.38475 0.40774 0.41659 0.42476 0.44669 0.45602 0.46891 0.48869 0.49423 0.51093 0.54180 0.60142 0.62653 0.64738 0.65997 0.66273 0.68020 0.70226 0.71578 0.76831 0.82072 0.83255 0.84331 0.85610 0.88454 0.89550 0.93221 0.94644 0.96333 0.97411 1.03651 1.06235 1.06499 1.11016 1.12860 1.14789 1.18861 1.24870 1.29285 1.38912 1.40154 1.44839 1.61606 1.67399 22.35872 22.40007 22.60447 22.62155 31.41544 31.46545 31.51293 31.53702 41.46074 41.51828 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 O O N N N N C C C C H H H H H H H H H H -0.465112 -0.464028 -0.122328 -0.203051 -0.625741 -0.627054 0.120066 -0.379101 -0.433164 0.269727 0.225335 0.181344 0.268771 0.222524 0.356177 0.355606 0.312891 0.335295 0.306397 0.365443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N N C C C C -0.108934 -0.108422 -0.122328 -0.203051 0.022445 0.044787 0.120066 0.027578 0.058131 0.269727 0.00000 2.79918414e+00 3.92355081e-01 8.09816667e-02 1.49057727e+02 2.18610386e-01 7.75990407e+01 -6.95832322e+00 9.19229052e-01 5.26025880e+01 -1.5568 -0.0007 -0.0006 0.0003 3.2794 8.9031 50.0745 59.8875 68.6708 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 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 50.0378 59.8788 68.6657 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