Gaussian 09 GINC-KIMIK2077 CBGUSER 000179897 EM64L-G09RevD.01 7-Oct-2017 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 128.091 0 1 AuxInfo=1/0/N:9,8,10,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s8;s3s9;s1;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6308.inp" -scrdir="/scratch/" chk=000179897.chk nprocshared=4 mem=3GB #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 000179897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 4 5 5 8 8 9 9 10 5 7 11 6 7 6 10 7 15 16 6 8 9 12 10 13 14 1.4081 1.4246 1.0024 1.4123 1.3548 1.3634 1.3479 1.4145 1.0168 1.0233 1.4572 1.3981 1.3892 1.0865 1.4215 1.0879 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 7 7 15 1 1 6 2 2 3 1 1 2 5 5 9 8 8 10 3 3 9 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 11 11 7 10 15 16 16 6 8 8 3 5 5 2 4 4 9 12 12 10 13 13 9 14 14 105.8564 126.2558 127.4116 105.603 115.7856 114.1102 112.2778 110.1776 106.207 133.5763 120.2108 128.1851 109.327 122.4829 112.9795 120.3741 126.5076 116.4053 121.6765 121.918 120.4916 120.412 119.0964 124.6232 115.5295 119.8472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 5 5 11 11 7 7 6 6 10 10 6 6 15 15 16 16 1 1 8 8 1 1 6 6 5 5 12 12 8 8 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 5 5 5 7 7 7 7 6 6 7 7 6 6 10 10 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 6 8 6 8 2 4 2 4 3 5 1 4 2 5 9 14 1 2 1 2 2 3 2 3 9 12 9 12 10 13 10 13 3 14 3 14 0.8173 179.8981 173.3491 -7.5701 -1.6228 174.3655 -174.0403 1.9481 179.6982 -1.1123 1.6984 -173.9951 179.1155 0.0221 -0.1018 179.9088 60.5201 -124.0761 -173.2003 2.2036 0.1572 179.402 -179.0723 0.1725 -179.2549 0.8737 -0.2763 179.8523 0.2038 -179.7581 -179.9251 0.113 -0.0132 179.9758 179.9492 -0.0618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2519 LenP2D= 9398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.46D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00977 0.01629 0.01677 0.01752 0.01800 0.01968 0.02049 0.02114 0.02181 0.02319 0.03927 0.03980 0.13849 0.15770 0.16000 0.16042 0.16080 0.16428 0.21982 0.23059 0.23944 0.24345 0.24983 0.28093 0.33903 0.34062 0.35071 0.35450 0.38267 0.40320 0.41628 0.43254 0.43853 0.44302 0.44669 0.45545 0.46556 0.49239 0.51350 0.53159 0.59587 RFO step: Lambda=-5.24819044D-07. 1 2 3 0.00082206 0.00000102 0.00000000 0.00005206 0.00005205 0.00005205 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.65713 2.66286 1.92448 2.66552 2.54144 2.56666 2.58314 2.60016 1.91723 1.92040 2.73299 2.64933 2.68065 2.06964 2.68445 2.06785 2.07114 1.86071 2.20503 2.21744 1.82676 2.01381 2.14784 2.04386 2.09146 1.83097 2.34112 2.11109 2.20402 1.92798 2.15118 1.97836 2.13398 2.17085 2.01694 2.14587 2.12038 2.09711 2.10274 2.08333 2.17624 2.01459 2.09236 -0.00092 3.14143 -3.13849 0.00387 0.00097 -3.14148 3.13849 -0.00395 -3.14148 -0.00008 -0.00054 -3.14126 -3.14157 0.00025 -0.00029 -3.14134 0.00427 -3.13827 3.13862 -0.00393 0.00065 -3.14114 -3.14159 -0.00018 3.14087 -0.00037 0.00013 -3.14110 -0.00017 3.14154 3.14107 -0.00040 0.00027 3.14129 -3.14145 -0.00042 0.00000 0.00000 -0.00002 0.00010 0.00008 -0.00008 0.00035 -0.00003 -0.00002 0.00002 0.00006 -0.00010 0.00014 -0.00001 -0.00020 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00005 -0.00004 0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00003 0.00003 0.00008 -0.00011 0.00002 0.00005 -0.00007 0.00001 -0.00005 0.00004 -0.00003 -0.00006 0.00009 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00004 0.00030 0.00017 -0.00006 0.00051 -0.00002 0.00002 0.00004 0.00006 -0.00015 0.00034 -0.00003 -0.00031 0.00003 -0.00003 0.00006 0.00048 -0.00076 -0.00010 -0.00028 0.00011 -0.00056 -0.00034 0.00004 0.00005 -0.00009 -0.00027 -0.00005 0.00032 0.00005 0.00010 -0.00015 -0.00007 0.00035 -0.00028 0.00014 -0.00023 0.00010 -0.00001 -0.00017 0.00017 0.00002 0.00001 -0.00237 -0.00238 -0.00020 -0.00077 0.00219 0.00162 -0.00020 -0.00027 0.00029 0.00087 -0.00008 -0.00001 -0.00009 0.00002 0.00786 0.00723 0.00250 0.00187 0.00015 0.00009 0.00017 0.00010 -0.00008 -0.00021 -0.00009 -0.00022 0.00000 0.00004 0.00013 0.00017 0.00010 -0.00002 0.00006 -0.00006 -0.00002 0.00003 -0.00005 0.00007 0.00001 -0.00014 0.00033 -0.00012 -0.00008 -0.00001 0.00011 -0.00014 0.00010 -0.00001 -0.00026 -0.00001 -0.00002 0.00001 -0.00016 0.00014 -0.00015 0.00007 0.00010 -0.00006 0.00000 -0.00009 0.00006 0.00003 -0.00002 0.00012 -0.00009 0.00011 0.00025 -0.00036 0.00006 0.00016 -0.00023 -0.00002 -0.00020 0.00022 -0.00004 -0.00033 0.00037 0.00037 0.00031 0.00064 0.00058 -0.00026 0.00003 -0.00053 -0.00025 0.00013 0.00023 0.00002 -0.00028 -0.00018 -0.00030 0.00080 -0.00045 -0.00522 -0.00490 0.00020 0.00052 -0.00038 -0.00029 -0.00033 -0.00023 0.00035 0.00015 0.00028 0.00007 0.00018 0.00003 0.00038 0.00023 -0.00077 0.00053 -0.00062 0.00068 -0.00005 -0.00007 -0.00001 0.00038 0.00019 -0.00020 0.00084 -0.00013 -0.00006 0.00003 0.00017 -0.00029 0.00043 -0.00004 -0.00057 0.00002 -0.00005 0.00011 0.00042 -0.00052 -0.00024 -0.00022 0.00046 -0.00037 -0.00009 -0.00007 0.00013 -0.00006 -0.00029 0.00007 0.00022 0.00014 0.00037 -0.00050 -0.00001 0.00051 -0.00050 0.00011 -0.00043 0.00031 -0.00005 -0.00050 0.00055 0.00039 0.00031 -0.00171 -0.00180 -0.00046 -0.00074 0.00167 0.00139 -0.00007 -0.00004 0.00031 0.00060 -0.00027 -0.00030 0.00070 -0.00044 0.00265 0.00233 0.00271 0.00239 -0.00023 -0.00020 -0.00016 -0.00013 0.00027 -0.00006 0.00018 -0.00015 0.00018 0.00007 0.00051 0.00040 -0.00067 0.00052 -0.00056 0.00063 2.65708 2.66279 1.92447 2.66591 2.54163 2.56647 2.58398 2.60002 1.91717 1.92043 2.73316 2.64904 2.68109 2.06960 2.68388 2.06786 2.07110 1.86081 2.20545 2.21692 1.82651 2.01360 2.14830 2.04349 2.09137 1.83090 2.34125 2.11103 2.20373 1.92806 2.15140 1.97849 2.13435 2.17034 2.01693 2.14638 2.11987 2.09723 2.10232 2.08364 2.17619 2.01409 2.09291 -0.00053 -3.14144 -3.14020 0.00207 0.00051 3.14096 3.14016 -0.00257 -3.14155 -0.00012 -0.00024 -3.14066 3.14135 -0.00006 0.00041 3.14141 0.00692 -3.13594 3.14132 -0.00153 0.00042 -3.14133 3.14144 -0.00031 3.14114 -0.00043 0.00032 -3.14125 0.00001 -3.14157 3.14158 0.00000 -0.00040 -3.14137 3.14118 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000060 0.004910 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.998702e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 4 5 5 8 8 9 9 10 5 7 11 6 7 6 10 7 15 16 6 8 9 12 10 13 14 1.4061 1.4091 1.0184 1.4105 1.3449 1.3582 1.3669 1.3759 1.0146 1.0162 1.4462 1.402 1.4185 1.0952 1.4205 1.0943 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 5 5 7 6 6 7 7 15 1 1 6 2 2 3 1 1 2 5 5 9 8 8 10 3 3 9 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 11 11 7 10 15 16 16 6 8 8 3 5 5 2 4 4 9 12 12 10 13 13 9 14 14 106.6106 126.3391 127.0498 104.6655 115.383 123.0623 117.1044 119.832 104.9071 134.1364 120.9565 126.2811 110.4653 123.2535 113.3514 122.2683 124.3803 115.5622 122.9492 121.4886 120.1557 120.4783 119.366 124.6891 115.4272 119.8837 -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|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 7 7 11 11 5 5 11 11 7 7 6 6 10 10 6 6 15 15 16 16 1 1 8 8 1 1 6 6 5 5 12 12 8 8 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 5 5 5 5 7 7 7 7 6 6 7 7 6 6 10 10 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 6 8 6 8 2 4 2 4 3 5 1 4 2 5 9 14 1 2 1 2 2 3 2 3 9 12 9 12 10 13 10 13 3 14 3 -0.0529 -180.0091 -179.8221 0.2217 0.0553 180.0064 179.8223 -0.2265 -179.9934 -0.0047 -0.031 -179.981 180.0015 0.0141 -0.0168 180.0144 0.2449 -179.8095 179.8295 -0.2249 0.037 -179.9739 180.0004 -0.0105 179.9583 -0.021 0.0077 -179.9717 -0.0099 -180.0028 179.9698 -0.0231 0.0154 -180.0171 180.0084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.091 AuxInfo=1/0/N:9,8,10,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s8;s3s9;s1;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.317746 0.000000 3.595914 2.496868 0.000000 2.463354 2.473124 4.879324 0.000000 1.408133 2.341013 2.473168 3.603825 0.000000 2.291681 1.412294 1.363442 3.585465 1.457230 0.000000 1.424613 1.354784 3.536965 1.414481 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1.35596 1.26830 0.19857 -0.11146 -1.45075 -0.26758 -0.39677 -0.14763 -0.31223 -0.01886 -0.36534 -0.43717 0.06020 0.01835 -0.65378 1.15096 0.24985 0.13918 1.27273 2.34327 -0.22118 -0.60236 0.19897 -0.41190 -2.70985 -0.38374 -0.55794 -0.19539 0.20864 0.07689 -0.19116 -0.82544 -0.37152 0.06619 -0.92608 0.49290 0.34322 -1.30268 0.13644 1.37053 -1.32092 3.38830 1.40400 0.93144 1.15968 -1.33780 -1.04585 -0.11770 -0.07896 -0.05807 -0.07388 0.02697 0.01521 -0.03270 -0.01954 -0.08961 0.01398 0.00002 0.00017 -0.00001 -0.00002 0.00010 -0.00019 -0.00016 -0.00011 -0.00007 -0.00008 0.02508 -0.05775 0.09852 -0.04508 0.01246 -0.05257 -0.03996 -0.08398 -0.02672 0.13572 -0.14247 0.04465 -0.14521 -0.00280 0.04936 -0.06815 -0.00380 -0.01563 -0.03828 -0.01146 -0.01493 0.00903 -0.00351 -0.05780 -0.00427 0.06004 0.03243 0.07987 -0.06195 -0.06745 -0.06289 0.02794 0.05415 -0.00398 -0.01758 -0.01416 -0.03038 -0.02898 -0.02840 -0.00573 0.01724 0.07140 -0.02175 -0.03050 -0.05202 0.00157 -0.06733 0.01208 0.00519 0.01040 0.05221 -0.02634 -0.04759 0.00669 0.02885 0.02462 -0.03388 -0.03012 -0.18319 0.05773 -0.00733 0.10072 0.01387 -0.02754 0.03602 0.20489 0.05330 0.07417 -0.08964 -0.02339 0.00978 -0.10373 0.06786 -0.07143 0.00360 0.08643 0.12604 0.02911 -0.92662 -0.56868 -0.52304 -0.32486 -0.00576 0.04244 -0.08888 -0.08786 0.04115 0.31439 0.15474 -0.60109 -0.02907 -0.23481 0.01045 -0.00972 0.00077 0.00456 0.00043 -0.00149 -0.01450 0.00689 0.00384 0.00377 0.00007 0.00034 0.00005 0.00031 0.00038 0.00087 0.00088 0.00072 0.00075 0.00055 -0.00637 -0.00934 0.00392 -0.00790 -0.00496 -0.01482 -0.02144 -0.04315 -0.01553 0.08993 -0.08203 0.02339 -0.10326 -0.00974 0.02740 -0.04753 -0.00818 -0.01716 -0.03823 -0.03329 0.01519 0.01910 -0.02095 -0.06872 0.01208 0.17732 0.15787 0.30402 -0.84190 -0.76155 -1.00226 0.28004 0.75554 -0.16678 -0.36857 -0.48412 0.12432 -0.31719 -0.53928 -0.61107 -0.07605 0.53523 -0.02242 -0.72731 -0.38985 0.03247 -0.27182 0.03475 0.03708 0.40495 0.24742 -0.55883 0.03544 -0.18008 0.11048 0.19887 -0.13186 -0.11185 -0.59772 0.06009 -0.23530 0.61355 0.06240 -0.20152 -0.04463 1.07510 0.35619 -0.29074 -0.29287 -0.28248 -0.02753 -0.38192 0.48882 0.53747 -0.32179 -0.55791 0.13667 0.01815 1.82666 0.71647 0.78621 0.23171 -0.08402 -0.33425 -0.11651 0.11817 -0.03380 -0.49040 -0.13455 0.80765 0.05756 0.39475 -0.07051 0.01286 -0.00109 -0.00961 -0.00461 -0.00327 -0.00320 -0.00672 -0.01665 -0.01034 -0.00008 0.00022 0.00005 0.00005 0.00011 -0.00013 -0.00012 -0.00002 -0.00009 -0.00006 0.02311 -0.05398 0.09725 -0.03151 0.01883 -0.04860 -0.04714 -0.07271 0.05554 -0.00650 0.14779 0.10805 0.15782 0.08454 -0.04986 0.00789 0.02033 0.01357 0.03824 0.02585 -0.03692 0.00924 0.00145 -0.00831 -0.00263 -0.00904 -0.00430 -0.01952 -0.09543 -0.03233 0.07583 -0.01857 -0.12626 -0.03767 -0.00483 -0.03169 0.03308 -0.02655 -0.02478 -0.07692 -0.05567 -0.05532 0.02050 -0.04831 0.01368 0.04762 0.04721 -0.01812 -0.00244 0.08254 -0.03610 -0.03148 -0.05914 -0.01213 -0.00822 0.04589 -0.02818 0.02637 -0.11151 0.02038 -0.05404 0.01651 0.12398 -0.07095 0.06049 0.02813 -0.04804 0.03224 0.00835 0.01154 0.07904 -0.10294 -0.06726 -0.12601 -0.03890 0.08149 0.07235 0.09252 -0.50053 0.39482 0.96767 0.42836 0.05483 -0.24431 -0.09472 -0.09922 -0.07752 0.23825 0.18804 -0.61879 -0.19603 -0.22820 0.00676 -0.00946 -0.00069 0.00092 -0.00055 -0.00024 -0.01315 0.01199 -0.00286 0.00168 0.00033 0.00057 0.00007 -0.00011 -0.00065 0.00139 0.00090 0.00063 0.00050 0.00047 -0.00406 -0.00560 0.01249 0.01011 0.00152 -0.00657 -0.01415 -0.03374 0.03675 -0.00581 0.07904 0.06097 0.09682 0.05151 -0.03280 0.00260 0.01334 0.01977 0.02325 0.00753 -0.00380 0.04350 0.00367 0.01484 0.02387 -0.03747 -0.01286 -0.10847 -0.67924 -0.37722 0.69546 -0.15462 -1.50412 -0.40526 -0.03683 0.01553 -0.33042 -0.42236 -0.21990 -0.46257 -0.26971 0.42086 0.14155 -0.55427 -0.29257 -0.24234 0.18129 0.11765 -0.00869 0.40088 0.08347 -0.51700 0.16169 0.13084 -0.02346 0.11566 -0.22050 0.06646 -0.38068 0.19297 -0.42104 0.23258 0.62378 -0.85762 0.31883 -0.02856 -0.46950 0.51741 0.73263 -0.04786 0.07897 -0.19056 -0.31712 -0.72940 0.13078 0.58146 0.49661 -0.33798 1.28261 -0.59633 -1.38017 -0.41040 -0.04081 0.53569 -0.01300 0.11822 -0.01610 -0.27214 -0.17159 0.66491 0.23480 0.23022 -0.05784 0.05817 -0.00299 -0.02790 0.00520 0.00033 -0.02452 -0.00817 -0.00396 0.00419 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15913 0.83115 0.82571 0.73261 0.96763 0.99047 1.16627 0.13517 0.17208 0.47016 1.15981 0.83029 0.88824 0.75990 0.91585 1.08415 0.90872 -0.04006 0.23104 0.30741 1.15974 0.83035 0.89072 0.73388 0.92419 1.17088 0.83440 -0.15270 0.28505 0.27620 1.15925 0.83113 0.83741 0.76105 0.92425 1.04761 1.13141 0.17782 0.26327 0.44341 1.17432 0.81410 0.76029 0.30466 0.84710 0.91610 0.83410 -0.11143 -0.04666 0.21458 1.17433 0.81411 0.76754 0.38573 0.87301 0.87607 0.82735 -0.05210 0.27078 0.22295 1.17444 0.81433 0.77929 0.24377 0.85167 0.82963 0.83055 -0.01770 0.21101 0.20607 1.17433 0.81415 0.75179 0.50106 0.91162 0.94909 0.78166 0.02356 0.15755 0.24089 1.17436 0.81417 0.75516 0.49754 0.93636 0.91616 0.77584 0.08454 -0.05342 0.25321 1.17440 0.81420 0.76485 0.49735 0.90499 0.91851 0.76771 0.13998 0.16141 0.23080 0.49564 0.19516 0.51773 0.24187 0.51663 0.25389 0.51593 0.24654 0.50072 0.19520 0.49098 0.18084 2.2339 -5.6341 -0.8368 6.1183 -39.6711 -57.9393 -61.0162 -0.9003 -4.2382 1.0143 13.2045 -5.0638 -8.1406 -0.9003 -4.2382 1.0143 30.3020 -28.2645 -3.5980 4.1332 2.9451 -18.8332 0.6279 4.8870 0.7336 4.9846 -1016.7322 -391.8034 -66.2429 34.5043 -80.2763 1.1188 2.2254 -16.2751 5.2777 -259.2315 -254.9281 -84.3560 20.9442 -3.7386 1.2204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:9,8,10,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s8;s3s9;s1;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.301439 0.000000 3.569228 2.470168 0.000000 2.439081 2.406607 4.796145 0.000000 1.406094 2.346852 2.467913 3.575590 0.000000 2.261629 1.410534 1.358220 3.520797 1.446236 0.000000 1.409123 1.344872 3.502471 1.375944 2.257329 2.181474 0.000000 2.586137 3.667160 2.912919 4.932940 1.401966 2.478512 3.648338 0.000000 3.768028 4.155509 2.469155 5.910522 2.386214 2.758260 4.547891 1.418541 0.000000 4.098662 3.653580 1.366936 5.807657 2.737336 2.303259 4.444749 2.460652 1.420550 0.000000 1.018393 3.274796 4.524699 2.779517 2.170547 3.254399 2.179908 2.991621 4.338659 4.904322 0.000000 2.978167 4.545767 4.008071 5.417127 2.198916 3.489798 4.263507 1.095209 2.198800 3.462373 3.014022 0.000000 4.727715 5.249676 3.434726 6.957931 3.394553 3.850516 5.607065 2.187304 1.094258 2.177136 5.176694 2.545637 0.000000 5.189078 4.543694 2.087164 6.801972 3.833309 3.281763 5.458216 3.452085 2.184177 1.096002 6.000035 4.369706 2.503234 0.000000 2.703366 3.327518 5.610927 1.014554 4.035841 4.282216 2.108479 5.289502 6.421409 6.505914 2.658273 5.584614 7.417095 7.544024 0.000000 3.332918 2.606480 5.075812 1.016232 4.302468 3.935542 2.049413 5.697227 6.534604 6.232057 3.778312 6.284706 7.611932 7.149167 1.757222 0.000000 3.8113622 1.0266036 0.8087611 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2520 LenP2D= 9403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.46D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -450.498172303069 -450.482005272693 0.016167030376 -450.623442719302 -0.141437446609 -450.632009382320 -0.008566663018 -450.658098692503 -0.026089310183 -450.660386893750 -0.002288201246 -450.660608570476 -0.000221676727 -450.660615305227 -0.000006734751 -450.660618485508 -0.000003180281 -450.660655677937 -0.000037192429 -450.660655593177 0.000000084760 -450.660655788942 -0.000000195765 -450.660655807594 -0.000000018652 -450.660655814535 -0.000000006942 -450.660655814791 -0.000000000256 -450.660655814817 -0.000000000026 -450.660655814813 0.000000000004 -450.660655815 17 4.486417002669e+02 -2.017526798067e+03 6.343670738022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21036661. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.78871235e-01 -2.21660812e+00 -3.29226728e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.007874317 0.030265036 -0.000679876 0.007553447 -0.004244090 0.002875931 0.017905796 0.007342514 0.000058327 -0.014547575 0.008972457 -0.008447979 0.006586665 0.007945739 -0.002602384 0.002755983 -0.015539208 0.000670410 -0.003701292 -0.002055706 0.003102996 0.013979272 -0.011887575 0.000080081 -0.015116052 0.010806232 -0.000091363 -0.012026245 -0.002563002 -0.000227126 0.006847802 -0.012906610 0.002492969 -0.001648127 -0.006212075 -0.000011471 -0.004231984 -0.001329637 0.000100520 0.000581493 -0.001022998 -0.000007663 0.005093728 -0.010303870 -0.001980118 -0.002158594 0.002732792 0.004666747 0.030265036 0.008509129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -450.666872267607 -450.666889269297 -0.000017001690 -450.666888861679 0.000000407618 -450.666889536499 -0.000000674820 -450.666889564394 -0.000000027895 -450.666889576152 -0.000000011758 -450.666889576462 -0.000000000310 -450.666889576497 -0.000000000034 -450.666889576482 0.000000000015 -450.666889576 9 4.486118764504e+02 -2.019579628962e+03 6.355050031228e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21036706. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 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 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 -14.060677 -14.035217 -13.984547 -13.980080 -10.014892 -9.951436 -9.950216 -9.923062 -9.921932 -9.906217 -0.952127 -0.860993 -0.842568 -0.805945 -0.724226 -0.671537 -0.589558 -0.577974 -0.566663 -0.515662 -0.498781 -0.467123 -0.443924 -0.416746 -0.411656 -0.391905 -0.363864 -0.335723 -0.335674 -0.292910 -0.261573 -0.226733 -0.218086 -0.189330 -0.186090 -0.052491 -0.021476 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0.53466 -0.17108 0.03220 0.08566 0.08024 0.53967 -0.50452 0.29863 0.08867 0.12667 -0.04644 0.05197 -0.00715 0.03287 -0.01063 0.00017 -0.01232 -0.00861 -0.00378 0.00791 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15910 0.83118 0.82345 0.72890 0.96729 0.97973 1.18445 0.14624 0.16766 0.48194 1.15977 0.83032 0.88544 0.75283 0.90993 1.07764 0.93628 -0.03521 0.22869 0.31218 1.15977 0.83032 0.89175 0.74233 0.92047 1.16266 0.83642 -0.14334 0.28598 0.27876 1.15900 0.83146 0.81541 0.71612 0.94515 0.99615 1.22904 0.17852 0.18464 0.55051 1.17431 0.81411 0.76056 0.29844 0.84175 0.91877 0.84141 -0.12975 -0.05328 0.21379 1.17433 0.81409 0.76940 0.38169 0.87646 0.88083 0.82467 -0.05524 0.27577 0.22264 1.17440 0.81433 0.78159 0.17947 0.85904 0.84721 0.83070 -0.01378 0.22333 0.18370 1.17436 0.81419 0.74973 0.51760 0.90195 0.93986 0.78156 0.02600 0.15709 0.24811 1.17439 0.81420 0.75391 0.50470 0.92491 0.91021 0.77798 0.08520 -0.04932 0.26213 1.17442 0.81422 0.76477 0.49759 0.89926 0.91611 0.76673 0.14009 0.15762 0.23699 0.49065 0.20714 0.51386 0.25226 0.51393 0.26248 0.51667 0.24683 0.49296 0.19242 0.48472 0.16581 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C C C H H H H H H -0.469957 -0.057882 0.034879 -0.606006 0.319890 -0.164620 0.120010 -0.310461 -0.158319 -0.367792 0.302207 0.233880 0.223588 0.236496 0.314614 0.349471 0.00000 1.36618690e+00 -2.48540215e+00 -7.83050975e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4725 -6.3173 -0.0199 7.2088 -35.3979 -57.3620 -61.9466 -3.7726 -0.0582 0.0066 16.1709 -5.7931 -10.3777 -3.7726 -0.0582 0.0066 54.4985 -31.0851 -0.1207 9.7059 -8.6774 -0.2438 -0.8429 4.1952 -0.0868 0.0198 -917.8282 -395.4788 -64.5160 -15.7583 -0.7447 -8.2410 -0.0664 0.0393 -0.0943 -238.1391 -263.0711 -85.2449 0.0166 -0.0488 -1.2876 0 -450.6668896 8.089E-9 1.363E-4 12.0226562,-4.3070531,-7.7156031,-2.804846,-0.0432469,0.0049356 C01 [X(C6H6N4)] 1.3661869 -2.4854021 -0.0078305 @ -0.000055173 -0.000000268 -0.000120394 0.000101276 0.000180714 -0.000009813 0.000374949 0.000176952 0.000026876 -0.000049526 -0.000013151 -0.000073233 -0.000099370 -0.000111447 0.000075866 -0.000173766 0.000007822 -0.000030608 0.000050910 -0.000170757 0.000058247 0.000275906 -0.000047748 0.000013542 -0.000093111 0.000314758 0.000011514 -0.000383920 -0.000447452 -0.000056969 0.000023340 0.000032352 0.000045238 -0.000056543 0.000015870 -0.000012380 0.000018626 -0.000044852 0.000001542 0.000047073 0.000050294 0.000016272 0.000022182 0.000035020 0.000013572 -0.000002853 0.000021892 0.000040728 128.091 AuxInfo=1/0/N:9,8,10,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s8;s3s9;s1;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000179897 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.091 0 1 AuxInfo=1/0/N:9,8,10,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s8;s3s9;s1;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6052.inp" -scrdir="/scratch/" chk=000179897-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000441 0.000137 0.003245 0.001087 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.009976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 484.7958412513 112 264 112 35 35 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:9,8,10,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s8;s3s9;s1;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.301440 0.000000 3.569228 2.470168 0.000000 2.439081 2.406607 4.796145 0.000000 1.406094 2.346852 2.467913 3.575590 0.000000 2.261630 1.410534 1.358220 3.520797 1.446237 0.000000 1.409123 1.344872 3.502471 1.375944 2.257328 2.181474 0.000000 2.586137 3.667160 2.912920 4.932940 1.401966 2.478512 3.648338 0.000000 3.768028 4.155509 2.469155 5.910522 2.386215 2.758260 4.547891 1.418542 0.000000 4.098662 3.653579 1.366936 5.807656 2.737336 2.303259 4.444749 2.460653 1.420550 0.000000 1.018392 3.274796 4.524698 2.779517 2.170547 3.254400 2.179908 2.991621 4.338659 4.904321 0.000000 2.978168 4.545768 4.008071 5.417127 2.198916 3.489798 4.263507 1.095209 2.198800 3.462373 3.014022 0.000000 4.727715 5.249676 3.434726 6.957930 3.394553 3.850516 5.607064 2.187304 1.094257 2.177136 5.176694 2.545637 0.000000 5.189078 4.543693 2.087164 6.801971 3.833308 3.281762 5.458215 3.452085 2.184177 1.096001 6.000035 4.369705 2.503234 0.000000 2.703366 3.327518 5.610926 1.014553 4.035841 4.282216 2.108479 5.289502 6.421409 6.505913 2.658273 5.584615 7.417095 7.544024 0.000000 3.332918 2.606480 5.075812 1.016231 4.302468 3.935542 2.049413 5.697226 6.534604 6.232056 3.778311 6.284706 7.611932 7.149167 1.757221 0.000000 C6H6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:9,8,10,5,6,7,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.2/rA:16NN2N2NC3C3C3C3C3C3HHHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s8;s3s9;s1;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 3.8113607 1.0266037 0.8087611 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= 2628 NPrTT= 13758 LenC2= 2520 LenP2D= 9403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.46D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -450.507466546561 -450.490349101174 0.017117445387 -450.628909636006 -0.138560534832 -450.639014319400 -0.010104683395 -450.664203717423 -0.025189398023 -450.666608235945 -0.002404518522 -450.666862458520 -0.000254222575 -450.666868351222 -0.000005892702 -450.666871533052 -0.000003181830 -450.666891678342 -0.000020145290 -450.666891604096 0.000000074247 -450.666891782238 -0.000000178142 -450.666891801882 -0.000000019645 -450.666891808215 -0.000000006332 -450.666891808436 -0.000000000222 -450.666891808455 -0.000000000019 -450.666891808456 -0.000000000001 -450.666891808 17 4.486118609192e+02 -2.019579542319e+03 6.355049483401e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21036890. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21029596. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 4.00D+02 1.59D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 8.18D+01 1.52D+00. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 6.14D-01 9.95D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 5.80D-04 2.67D-03. 40 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.23D-07 4.08D-05. 9 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 6.64D-12 3.11D-07. 1 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 1.13D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 242 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.813 0.541 87.240 -0.003 0.004 37.184 303.965 6.080 196.662 -0.030 0.004 53.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT352.200S Sat Oct 7 02:18:39 2017 -14.06068 -14.03522 -13.98455 -13.98008 -10.01489 -9.95144 -9.95022 -9.92306 -9.92193 -9.90622 -0.95213 -0.86099 -0.84257 -0.80595 -0.72423 -0.67154 -0.58956 -0.57797 -0.56666 -0.51566 -0.49878 -0.46712 -0.44392 -0.41675 -0.41166 -0.39191 -0.36386 -0.33572 -0.33567 -0.29291 -0.26157 -0.22673 -0.21809 -0.18933 -0.18609 -0.05249 -0.02148 0.02214 0.02511 0.05797 0.08605 0.10646 0.10809 0.12504 0.14380 0.15864 0.17937 0.18936 0.21175 0.21929 0.23629 0.25662 0.26190 0.26578 0.29810 0.30275 0.32177 0.33342 0.33366 0.35098 0.36819 0.37052 0.37661 0.39444 0.40686 0.41260 0.43060 0.43278 0.44218 0.47431 0.49160 0.51496 0.54957 0.55019 0.56725 0.58989 0.60555 0.63617 0.65282 0.67588 0.68420 0.69506 0.75622 0.78863 0.81344 0.83241 0.87427 0.89429 0.91069 0.92208 0.95545 0.99590 1.01911 1.05850 1.11902 1.15165 1.22463 1.32256 1.38555 1.40258 1.45781 1.51375 22.31578 22.44288 22.50830 22.59092 22.62002 22.72123 31.43688 31.47897 31.52811 31.57607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C C C H H H H H H -0.469939 -0.057873 0.034886 -0.606003 0.319886 -0.164634 0.119992 -0.310442 -0.158317 -0.367813 0.302207 0.233878 0.223589 0.236498 0.314615 0.349471 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C C C C C -0.167732 -0.057873 0.034886 0.058084 0.319886 -0.164634 0.119992 -0.076565 0.065272 -0.131315 0.00000 1.39835605e+00 2.46743956e+00 6.29138735e-03 1.48813408e+02 5.41184928e-01 8.72397220e+01 -3.00878304e-03 3.56405024e-03 3.71836668e+01 -12.7400 -9.7092 0.0006 0.0007 0.0008 3.3341 142.3869 164.6256 233.5978 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 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 142.3856 164.6224 233.5975 289.6972 338.9033 430.1003 456.0454 494.2698 514.8081 521.4426 587.2285 624.3046 664.8153 689.9897 775.5981 792.5158 824.1753 878.5204 904.0754 950.0615 954.5890 1024.5367 1050.7031 1102.7252 1190.0346 1240.3956 1272.5221 1308.4283 1381.0974 1390.7681 1402.1022 1450.3171 1539.3292 1578.5861 1623.4252 1651.6147 3130.7697 3140.4968 3169.1205 3573.5834 3584.2680 3721.3684 5.5608 1.1105 4.0850 3.3830 4.5867 3.7256 1.2049 4.9243 4.7985 1.2076 3.6427 7.8442 6.7019 7.5692 1.5285 3.9935 5.7933 5.9582 1.3659 1.3582 3.1871 2.3560 2.2657 1.6192 2.3807 1.3553 6.0662 1.9877 2.7608 3.2833 6.2285 2.3447 5.9495 1.7720 3.3956 3.3909 1.0876 1.0922 1.0991 1.0460 1.0803 1.1050 0.0664 0.0177 0.1313 0.1673 0.3104 0.4061 0.1476 0.7088 0.7493 0.1935 0.7401 1.8013 1.7452 2.1232 0.5417 1.4778 2.3186 2.7094 0.6578 0.7223 1.7111 1.4571 1.4737 1.1601 1.9865 1.2286 5.7876 2.0050 3.1027 3.7417 7.2143 2.9058 8.3060 2.6017 5.2727 5.4498 6.2812 6.3467 6.5035 7.8706 8.1769 9.0160 1.8848 89.0673 12.1580 6.6366 1.7076 8.5161 252.1036 2.8634 2.5130 122.9553 1.5350 0.4244 3.6026 0.0931 77.1789 12.2539 3.6391 6.0368 0.3012 2.2210 1.5756 2.6221 1.3738 6.6789 3.0030 1.0529 79.8924 11.7069 12.9421 132.4686 85.5324 30.4417 98.9559 45.6080 106.6696 498.9403 9.5605 20.5920 25.6910 130.8577 26.2270 46.7461 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.19 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 0.38 0.00 0.00 -0.21 0.00 0.00 -0.20 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.22 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 0.33 0.00 0.00 0.04 0.00 0.00 0.56 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.27 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.95 0.00 0.00 0.07 0.00 0.00 -0.24 0.00 0.00 0.28 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 0.13 0.00 0.00 -0.19 0.00 0.00 -0.39 0.00 0.00 0.33 0.00 0.00 0.27 0.00 0.00 -0.44 0.00 0.00 -0.45 0.00 0.00 0.14 -0.03 -0.12 0.00 0.03 -0.12 0.00 -0.10 -0.02 0.00 0.00 0.28 0.00 0.01 -0.13 0.00 -0.01 -0.12 0.00 0.00 -0.08 0.00 0.10 0.00 0.00 0.04 0.11 0.00 -0.04 0.10 0.00 -0.05 -0.11 0.00 0.24 0.01 0.00 0.07 0.18 0.00 -0.09 0.17 0.00 -0.31 0.48 0.00 0.34 0.46 0.00 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.20 0.00 0.00 0.12 0.00 0.00 0.19 0.00 0.00 0.15 0.00 0.00 -0.22 0.00 0.00 0.20 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 -0.30 0.00 0.00 0.27 0.00 0.00 -0.39 0.00 0.00 -0.31 0.00 0.00 0.37 0.00 0.00 0.38 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 -0.20 0.00 0.00 0.10 0.00 0.00 0.20 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 0.73 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.44 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.96 0.18 -0.06 0.00 -0.01 -0.06 0.00 -0.05 0.20 0.00 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