Gaussian 09 GINC-KIMIK2080 CBGUSER 000013671 EM64L-G09RevD.01 19-Apr-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 174.09319999999997 0 1 AuxInfo=1/0/N:13,8,9,11,12,7,10,6,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20O1O1O1NNN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;s4;s7;s7;s5;s8s10;s9s10;s4;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6165.inp" -scrdir="/scratch/" chk=000013671.chk nprocshared=4 mem=3GB #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 000013671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 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 R20 1 2 3 4 4 4 5 7 7 8 8 9 9 10 10 11 12 13 13 13 5 5 6 6 7 13 10 8 9 11 14 12 15 11 12 16 17 18 19 20 1.2548 1.2548 1.2353 1.3738 1.4102 1.4827 1.4199 1.3949 1.3949 1.3949 1.0847 1.395 1.0865 1.3948 1.3948 1.0872 1.0871 1.096 1.0959 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 1 1 2 3 4 4 8 7 7 11 7 7 12 5 5 11 8 8 10 9 9 10 4 4 4 18 18 19 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 13 13 2 10 10 4 8 9 9 11 14 14 12 15 15 11 12 12 10 16 16 10 17 17 18 19 20 19 20 20 121.0482 122.722 116.2298 122.0279 118.9842 118.9878 115.541 120.0021 119.9921 120.0055 119.9928 123.7684 116.2388 119.9932 122.5359 117.4709 119.9601 120.042 119.9978 120.0072 118.0249 121.9679 120.0035 118.0121 121.9844 110.9883 112.1987 110.9895 105.956 110.5452 105.9458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 6 6 13 13 6 6 6 7 7 7 1 1 2 2 4 4 9 9 4 4 8 8 7 7 14 14 7 7 15 15 5 5 12 12 5 5 11 11 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 6 7 7 7 7 13 13 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 3 3 8 9 8 9 18 19 20 18 19 20 11 12 11 12 11 14 11 14 12 15 12 15 10 16 10 16 10 17 10 17 8 16 8 16 9 17 9 17 -179.9975 0.0608 -179.9398 -0.1097 0.0055 179.8356 118.2855 -0.0445 -118.3626 -61.6587 -179.9888 61.6932 0.0052 179.8733 179.9762 -0.1558 179.8396 -0.1488 0.0095 -179.9789 -179.8349 0.1447 -0.0048 179.9748 -0.0095 179.9808 179.9797 -0.03 0.0 -179.9833 -179.9806 0.0361 179.8728 -0.1171 0.0047 -179.9852 -179.868 0.1147 0.0 179.9826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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= 4278 NPrTT= 22449 LenC2= 3905 LenP2D= 13820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.22D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00597 0.01062 0.01428 0.01557 0.01641 0.01932 0.01979 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.07175 0.07680 0.09730 0.12775 0.15396 0.16000 0.16000 0.16001 0.16023 0.16108 0.20914 0.22271 0.23193 0.24046 0.24695 0.25000 0.25001 0.25534 0.31315 0.33978 0.34116 0.34158 0.34453 0.35134 0.35152 0.35201 0.35989 0.37320 0.41362 0.42364 0.43031 0.44651 0.46005 0.46509 0.48348 0.50642 0.54775 0.73245 0.81490 0.88461 RFO step: Lambda=-1.02043271D-05. 1 2 3 0.00174606 0.00000202 0.00000000 0.00000513 0.00000498 0.00000498 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.44412 2.44311 2.40927 2.68259 2.68894 2.78522 2.79211 2.68850 2.69665 2.65557 2.06439 2.64735 2.06132 2.66358 2.67324 2.06545 2.06547 2.08533 2.08311 2.08534 2.01944 2.11617 2.14758 2.16418 2.05966 2.05934 1.99638 2.08846 2.10552 2.08920 2.10046 2.10728 2.07545 2.09318 2.08684 2.10316 2.08009 2.08295 2.12014 2.07818 2.12031 2.08470 2.08520 2.11638 2.08161 1.93308 1.86451 1.93311 1.90868 1.91498 1.90865 3.14153 -0.00004 3.14138 -0.00029 -0.00023 3.14128 2.07750 0.00034 -2.07679 -1.06407 -3.14123 1.06482 -0.00078 3.14089 -3.14145 0.00021 3.14155 0.00000 0.00004 -3.14151 -3.14153 0.00003 -0.00002 3.14154 -0.00001 3.14156 3.14153 -0.00008 -0.00002 3.14158 -3.14158 0.00002 -3.14155 0.00006 -0.00003 3.14158 3.14156 -0.00004 0.00004 -3.14156 -0.00022 -0.00026 -0.00104 0.00151 -0.00006 -0.00049 0.00009 0.00005 0.00038 0.00027 0.00017 0.00041 -0.00003 0.00046 0.00019 0.00001 0.00004 0.00013 -0.00006 0.00013 0.00040 0.00009 -0.00048 0.00019 -0.00013 -0.00007 0.00124 -0.00031 0.00040 -0.00009 0.00002 -0.00007 0.00004 0.00008 0.00009 -0.00017 0.00010 0.00012 -0.00022 0.00017 -0.00014 -0.00003 0.00004 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00005 0.00005 -0.00004 -0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00025 0.00037 -0.00020 0.00004 0.00009 0.00022 0.00000 0.00014 0.00002 0.00010 -0.00004 0.00007 0.00005 0.00014 0.00007 0.00005 0.00002 0.00002 0.00002 -0.00042 0.00062 -0.00019 0.00002 0.00000 -0.00010 0.00122 -0.00006 -0.00001 0.00007 -0.00007 0.00004 0.00003 -0.00003 -0.00004 0.00006 -0.00001 0.00002 -0.00001 0.00005 -0.00005 0.00000 -0.00001 -0.00004 0.00006 -0.00018 -0.00032 -0.00018 0.00033 0.00002 0.00033 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00011 0.00000 -0.00010 0.00011 0.00000 -0.00011 -0.00005 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00088 -0.00092 -0.00188 0.00372 -0.00033 -0.00156 -0.00022 0.00020 0.00034 0.00038 0.00013 0.00082 -0.00024 0.00070 -0.00004 -0.00017 -0.00004 0.00029 -0.00024 0.00029 0.00221 -0.00146 -0.00075 0.00054 -0.00052 -0.00002 0.00138 -0.00083 0.00134 -0.00051 0.00022 -0.00063 0.00040 0.00031 0.00047 -0.00078 0.00030 0.00024 -0.00054 0.00033 -0.00018 -0.00015 0.00018 0.00013 -0.00031 0.00056 0.00065 0.00056 -0.00095 0.00010 -0.00095 0.00006 0.00002 -0.00003 0.00004 0.00001 0.00008 -0.00048 -0.00004 0.00040 -0.00053 -0.00009 0.00036 0.00066 0.00056 -0.00027 -0.00036 0.00003 -0.00002 -0.00004 -0.00009 -0.00003 -0.00002 0.00004 0.00005 0.00001 0.00001 0.00006 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00007 0.00002 0.00003 0.00007 0.00006 -0.00003 -0.00003 -0.00062 -0.00066 -0.00151 0.00352 -0.00030 -0.00147 0.00000 0.00020 0.00048 0.00040 0.00022 0.00078 -0.00017 0.00075 0.00010 -0.00009 0.00001 0.00030 -0.00021 0.00030 0.00179 -0.00085 -0.00094 0.00059 -0.00049 -0.00010 0.00260 -0.00089 0.00132 -0.00043 0.00016 -0.00059 0.00043 0.00029 0.00043 -0.00072 0.00029 0.00026 -0.00055 0.00038 -0.00023 -0.00015 0.00016 0.00009 -0.00025 0.00038 0.00033 0.00038 -0.00062 0.00012 -0.00062 0.00009 0.00004 -0.00004 0.00004 0.00000 0.00008 -0.00037 -0.00004 0.00030 -0.00042 -0.00009 0.00025 0.00061 0.00053 -0.00027 -0.00035 0.00004 -0.00001 -0.00004 -0.00009 -0.00004 -0.00003 0.00004 0.00005 0.00001 0.00001 0.00006 0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00005 0.00003 0.00003 0.00005 0.00005 -0.00003 -0.00003 2.44350 2.44244 2.40776 2.68611 2.68865 2.78375 2.79211 2.68870 2.69713 2.65597 2.06461 2.64813 2.06114 2.66434 2.67335 2.06535 2.06548 2.08563 2.08289 2.08564 2.02123 2.11532 2.14664 2.16477 2.05917 2.05925 1.99898 2.08758 2.10684 2.08877 2.10062 2.10669 2.07588 2.09347 2.08728 2.10244 2.08037 2.08322 2.11959 2.07856 2.12008 2.08455 2.08536 2.11647 2.08136 1.93347 1.86484 1.93349 1.90806 1.91510 1.90803 -3.14156 0.00000 3.14134 -0.00026 -0.00023 3.14136 2.07713 0.00031 -2.07649 -1.06449 -3.14131 1.06507 -0.00017 3.14142 3.14146 -0.00014 3.14158 -0.00001 0.00000 3.14159 -3.14157 0.00000 0.00001 3.14159 0.00000 3.14157 3.14159 -0.00002 -0.00002 3.14158 -3.14159 0.00000 3.14159 0.00001 0.00000 -3.14158 -3.14157 0.00002 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001512 0.000275 0.008212 0.001746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.809662e-06 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 1 2 3 4 4 4 5 7 7 8 8 9 9 10 10 11 12 13 13 13 5 5 6 6 7 13 10 8 9 11 14 12 15 11 12 16 17 18 19 20 1.2934 1.2928 1.2749 1.4196 1.4229 1.4739 1.4775 1.4227 1.427 1.4053 1.0924 1.4009 1.0908 1.4095 1.4146 1.093 1.093 1.1035 1.1023 1.1035 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = 0.0015|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 6 6 7 1 1 2 3 4 4 8 7 7 11 7 7 12 5 5 11 8 8 10 9 9 10 4 4 4 18 18 19 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 13 13 2 10 10 4 8 9 9 11 14 14 12 15 15 11 12 12 10 16 16 10 17 17 18 19 20 19 20 20 115.7054 121.2474 123.0472 123.9985 118.0098 117.9917 114.3842 119.6602 120.6372 119.7026 120.3473 120.7384 118.9143 119.9306 119.5673 120.5021 119.1802 119.3445 121.4753 119.0712 121.4846 119.4443 119.4731 121.2595 119.2674 110.7576 106.8283 110.7589 109.3592 109.7205 109.3576 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0012|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 7 13 6 6 13 13 6 6 6 7 7 7 1 1 2 2 4 4 9 9 4 4 8 8 7 7 14 14 7 7 15 15 5 5 12 12 5 5 11 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 6 7 7 7 7 13 13 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 3 3 8 9 8 9 18 19 20 18 19 20 11 12 11 12 11 14 11 14 12 15 12 15 10 16 10 16 10 17 10 17 8 16 8 16 9 17 9 -180.0035 -0.0023 179.9879 -0.0169 -0.0133 179.9819 119.0319 0.0196 -118.9915 -60.9668 -179.9791 61.0098 -0.0446 179.9596 180.008 0.0122 179.9974 0.0001 0.0021 180.0049 -179.9964 0.0016 -0.0012 179.9968 -0.0008 179.9982 179.9965 -0.0044 -0.0011 179.9993 -179.999 0.0013 180.0027 0.0037 -0.0015 -180.0006 -180.0018 -0.0021 0.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.09319999999997 AuxInfo=1/0/N:13,8,9,11,12,7,10,6,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20O1O1O1NNN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;s4;s7;s7;s5;s8s10;s9s10;s4;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.195243 0.000000 8.445460 8.166947 0.000000 6.323302 6.324445 2.208386 0.000000 1.254774 1.254827 7.631868 5.619818 0.000000 7.299498 6.937696 1.235332 1.373843 6.437039 0.000000 4.940660 4.941685 3.511688 1.410172 4.209647 2.423726 0.000000 4.120920 4.721599 4.637413 2.429272 3.713875 3.690426 1.394866 0.000000 4.721542 4.122720 4.048416 2.429163 3.714548 2.816191 1.394881 2.416060 0.000000 2.305946 2.306033 6.228633 4.199883 1.419936 5.047543 2.789714 2.416038 2.416022 0.000000 2.726791 3.569539 5.893810 3.704890 2.437208 4.839449 2.415888 1.394862 2.789703 1.394837 0.000000 3.570082 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13267 0.85889 0.98499 0.91981 1.24448 1.03324 1.04443 0.37233 0.24912 0.36403 1.13267 0.85889 0.98537 0.92039 1.28871 0.98965 1.04264 0.39598 0.22473 0.36288 1.13265 0.85893 0.98698 0.91592 0.95882 1.37923 0.98990 0.18554 0.46442 0.35628 1.15934 0.83072 0.84453 0.71729 0.97565 0.93533 1.13064 0.08876 0.04744 0.41259 1.15952 0.83051 0.89779 0.58189 1.02839 0.96191 0.98290 0.17256 0.04925 0.30656 1.16034 0.82969 0.95350 0.84435 0.91399 1.03825 0.78459 -0.00120 0.19902 0.22152 1.17436 0.81401 0.77435 0.26893 0.82322 0.97395 0.80353 -0.09331 -0.18992 0.19055 1.17428 0.81407 0.75009 0.52895 0.92950 0.93862 0.78985 0.00857 0.11166 0.25774 1.17429 0.81406 0.75082 0.54590 0.93409 0.94329 0.77189 0.06875 0.11222 0.22150 1.17427 0.81397 0.77035 0.30111 0.80189 0.96649 0.86230 -0.06190 -0.25134 0.21809 1.17435 0.81398 0.75430 0.57245 0.94008 0.95086 0.73743 0.13316 0.12405 0.20442 1.17436 0.81401 0.75571 0.56193 0.93494 0.95686 0.73551 0.09443 0.13242 0.21024 1.17415 0.81440 0.73021 0.72314 0.97476 0.78536 0.96061 0.24151 0.11182 0.19466 0.51825 0.21305 0.51132 0.19529 0.50992 0.19830 0.50957 0.19543 0.51092 0.23374 0.50396 0.20213 0.51089 0.23389 -3.4362 3.1189 0.0022 4.6406 -107.7144 -68.3977 -73.9197 -9.7466 0.0025 0.0112 -24.3705 14.9462 9.4242 -9.7466 0.0025 0.0112 -28.7602 -0.2406 -0.0025 -8.7798 39.5865 0.0068 3.8121 -3.0246 -0.0038 0.0116 -3976.5662 -519.5172 -76.9295 -119.9568 0.1601 11.7710 -0.0213 0.0325 -0.0174 -661.6119 -513.1243 -109.6313 0.1427 0.0163 8.0388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:13,8,9,11,12,7,10,6,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20O1O1O1NNN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;s4;s7;s7;s5;s8s10;s9s10;s4;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.283469 0.000000 8.551430 8.219287 0.000000 6.416762 6.420803 2.266058 0.000000 1.293372 1.292836 7.708880 5.709335 0.000000 7.348781 6.945710 1.274931 1.419566 6.461879 0.000000 5.025577 5.024389 3.541090 1.422927 4.286466 2.406691 0.000000 4.178285 4.802115 4.724249 2.460149 3.775287 3.721474 1.422693 0.000000 4.808349 4.179544 4.040510 2.476001 3.779585 2.766334 1.427006 2.464206 0.000000 2.377135 2.376463 6.254249 4.231817 1.477523 5.020966 2.808943 2.426178 2.431838 0.000000 2.773556 3.648121 5.972181 3.747827 2.490089 4.859707 2.453372 1.405265 2.839893 1.409508 0.000000 3.654963 2.779063 5.441404 3.751611 2.496557 4.167235 2.448234 2.831020 1.400920 1.414618 2.463743 0.000000 7.108886 7.501071 2.712277 1.473875 6.620917 2.521534 2.546444 2.930701 3.846163 5.177852 4.335902 4.994606 0.000000 4.821207 5.762654 4.888652 2.701631 4.645046 4.106238 2.192306 1.092429 3.460023 3.412301 2.157004 3.923406 2.573150 0.000000 5.778932 4.842092 3.618578 2.704456 4.662818 2.397302 2.182287 3.449940 1.090803 3.426455 3.930641 2.168799 4.176614 4.360599 0.000000 2.428551 3.971955 6.901456 4.641887 2.688530 5.848807 3.453601 2.184888 3.932542 2.167015 1.092987 3.445235 4.988060 2.504406 5.023339 0.000000 3.977726 2.434392 6.085073 4.650130 2.693889 4.822394 3.449088 3.923642 2.178611 2.169700 3.443163 1.092998 5.976330 5.015916 2.521756 4.329950 0.000000 6.990820 7.571923 3.465467 2.131409 6.617820 3.243489 2.875295 2.931877 4.213138 5.234256 4.266882 5.225347 1.103509 2.389492 4.665050 4.788314 6.240959 0.000000 8.171509 8.434737 2.177408 2.080423 7.622703 2.534345 3.413569 4.001093 4.554604 6.159739 5.404144 5.820103 1.102333 3.671975 4.654592 6.086728 6.730379 1.799816 0.000000 6.991184 7.572463 3.465087 2.131429 6.618397 3.243269 2.875600 2.932286 4.213511 5.234780 4.267378 5.225830 1.103514 2.389836 4.665354 4.788800 6.241454 1.804794 1.799802 0.000000 2.5060226 0.3597012 0.3151961 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= 139 140 140 140 140 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 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= 22449 LenC2= 3891 LenP2D= 13720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.62D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -659.546215918459 -659.640026238984 -0.093810320525 -659.649354987653 -0.009328748669 -657.176734060351 2.472620927302 -659.417292223784 -2.240558163434 -658.211704538138 1.205587685647 -659.876690611427 -1.664986073290 -659.890038392088 -0.013347780660 -659.894197880832 -0.004159488745 -659.900925542558 -0.006727661726 -659.901825158407 -0.000899615849 -659.901867359572 -0.000042201165 -659.901868875876 -0.000001516305 -659.901944347619 -0.000075471743 -659.901944309752 0.000000037867 -659.901944413594 -0.000000103842 -659.901944418903 -0.000000005309 -659.901944460260 -0.000000041356 -659.901944463536 -0.000000003276 -659.901944464181 -0.000000000644 -659.901944464217 -0.000000000036 -659.901944464231 -0.000000000015 -659.901944464 22 6.579333895323e+02 -3.042919930900e+03 9.751150010073e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35188572e+00 1.22708338e+00 8.71161600e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.021734429 0.048309221 -0.000087583 0.016144106 -0.049843974 0.000021138 -0.050604394 0.007527191 0.000085867 -0.000682638 0.043621890 -0.000040303 0.001349743 -0.000275650 0.000162852 0.042388911 -0.031483038 -0.000117162 -0.020260445 -0.010354470 0.000238555 0.011746819 0.014873092 0.000003354 0.011387083 -0.020187490 -0.000010673 -0.019470419 0.003161472 -0.000146278 -0.001359945 0.013199646 -0.000029075 -0.007372476 -0.015219011 -0.000039925 -0.012957565 0.001835274 -0.000085030 -0.004753567 0.001643403 -0.000009105 -0.006551882 0.000232355 -0.000004875 0.006734290 0.000264321 0.000000799 0.006572043 -0.001040052 0.000011087 0.004701885 0.001883322 0.003040755 -0.003406554 -0.010011099 -0.000008009 0.004660575 0.001863597 -0.002986386 0.050604394 0.016143825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -659.916794987399 -659.918010711637 -0.001215724239 -659.917844599364 0.000166112273 -659.918033748633 -0.000189149269 -659.918034121760 -0.000000373127 -659.918034216738 -0.000000094978 -659.918037380976 -0.000003164238 -659.918135394134 -0.000098013158 -659.918135487460 -0.000000093325 -659.918135423015 0.000000064444 -659.918135487358 -0.000000064343 -659.918135502101 -0.000000014742 -659.918135502574 -0.000000000474 -659.918135502895 -0.000000000320 -659.918135502915 -0.000000000020 -659.918135502922 -0.000000000007 -659.918135503 16 6.570929946049e+02 -3.018014010964e+03 9.633034036427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817405 -18.804092 -18.803829 -14.215375 -14.142618 -14.108414 -10.001722 -9.985200 -9.964035 -9.954444 -9.953537 -9.951517 -9.946555 -1.112719 -1.078784 -0.957335 -0.922917 -0.828664 -0.755476 -0.732442 -0.709681 -0.675331 -0.599527 -0.591948 -0.545501 -0.515757 -0.491331 -0.485680 -0.473271 -0.464162 -0.455037 -0.439338 -0.428538 -0.420726 -0.402769 -0.399672 -0.384558 -0.374014 -0.359954 -0.345176 -0.311349 -0.276283 -0.268224 -0.261293 -0.242480 -0.240401 -0.221963 -0.149478 -0.126203 -0.079311 -0.047158 0.039591 0.052735 0.069276 0.069741 0.073070 0.088131 0.116798 0.127763 0.134745 0.141680 0.143807 0.153311 0.169933 0.183600 0.196969 0.198161 0.199817 0.218545 0.245932 0.255362 0.265984 0.293183 0.296877 0.307785 0.313034 0.315975 0.326638 0.332017 0.355068 0.355266 0.376549 0.379230 0.389625 0.396417 0.403638 0.432374 0.452998 0.456110 0.481109 0.487130 0.515764 0.517972 0.528891 0.548766 0.568186 0.586657 0.603213 0.614367 0.622828 0.646308 0.665113 0.678515 0.684752 0.689016 0.731470 0.731642 0.811773 0.840824 0.864774 0.882414 0.889558 0.908429 0.936309 0.948231 1.012737 1.034758 1.046878 1.077750 1.088044 1.124935 1.152239 1.208280 1.258138 1.301002 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2.207264 1.937737 2.322779 2.038294 2.629429 2.504191 2.680115 2.867367 2.762251 2.205091 1.910292 2.486827 2.624519 2.473408 2.475241 2.354550 2.435699 2.303601 2.222098 2.756711 2.826781 2.703442 2.668666 2.602223 2.768234 2.706522 3.066662 2.536033 3.018519 2.553846 2.761494 2.711538 3.535877 2.695676 2.883878 2.762484 3.855544 3.237897 3.869550 4.863887 4.980151 5.357124 57.411135 57.393842 57.412249 57.406388 57.392655 57.399130 57.383167 80.079509 80.065741 80.068726 105.852002 105.845759 105.838445 6.570929946049D+02 PT772.500S 2017-04-19T18:40:23.000+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 O O O N N N C C C C C C C H H H H H H H -0.203997 -0.201910 -0.228682 -0.142286 0.028730 0.055938 0.460341 -0.303324 -0.336813 0.404765 -0.405091 -0.370408 -0.710611 0.268702 0.293394 0.291787 0.294993 0.255343 0.293905 0.255225 0.00000 -14.10841 -10.00172 -9.98520 -9.96404 -9.95444 -9.95354 -9.95152 -9.94655 -1.11272 -1.07878 -0.95733 -0.92292 -0.82866 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-0.208168 -0.243471 -0.159001 0.021797 0.068677 0.433302 -0.309713 -0.318358 0.399399 -0.370901 -0.348897 -0.672347 0.257108 0.293408 0.289688 0.291384 0.252329 0.282393 0.252343 0.00000 -1.42669494e+00 1.27371779e+00 1.25938838e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6263 3.2375 0.0032 4.8612 -106.6117 -68.7104 -74.5862 -9.4695 0.0017 0.0044 -23.3089 14.5924 8.7165 -9.4695 0.0017 0.0044 -41.1226 0.7872 -0.0346 -9.9363 41.6579 0.0306 2.2063 -2.9485 -0.0029 -0.0040 -4059.3725 -542.3884 -78.2140 -102.9121 0.3032 28.6147 -0.0738 0.2143 -0.0921 -682.2612 -531.5253 -113.3406 -0.0146 0.0719 11.6678 0 -659.9181355 5.574E-9 4.179E-4 -17.3296114,10.8490728,6.4805386,-7.040356,0.001262,0.0032817 C01 [X(C7H7N3O3)] -1.4266949 1.2737178 0.0012594 @ -0.000228957 -0.000119400 0.000042814 -0.000202228 0.000195980 0.000040123 0.000976576 -0.000622759 -0.000002076 0.000900389 0.001267754 0.000000113 0.000520864 -0.000100589 -0.000119636 -0.002244625 -0.000382683 0.000002096 -0.000379600 0.000265186 0.000006251 -0.000147025 0.000082064 -0.000000632 -0.000190622 -0.000136709 -0.000002957 0.000508722 -0.000240496 0.000033194 -0.000077480 0.000151628 0.000001244 0.000176978 -0.000118499 0.000002712 0.000342793 -0.000434410 -0.000000604 -0.000118751 0.000131193 -0.000003372 0.000118507 -0.000041999 -0.000001476 -0.000034494 0.000040687 0.000000998 -0.000003494 -0.000046538 0.000000676 0.000008598 0.000050450 0.000121647 0.000064434 0.000008706 -0.000000353 0.000009416 0.000050435 -0.000120762 174.09319999999997 AuxInfo=1/0/N:13,8,9,11,12,7,10,6,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20O1O1O1NNN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;s4;s7;s7;s5;s8s10;s9s10;s4;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000013671 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H7N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.09319999999997 0 1 AuxInfo=1/0/N:13,8,9,11,12,7,10,6,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20O1O1O1NNN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;s4;s7;s7;s5;s8s10;s9s10;s4;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10557.inp" -scrdir="/scratch/" chk=000013671-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 000013671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 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| 0.002255 0.000417 0.007520 0.001604 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.165955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.6994846838 144 340 144 47 47 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 0 174.09319999999997 AuxInfo=1/0/N:13,8,9,11,12,7,10,6,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20O1O1O1NNN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;s4;s7;s7;s5;s8s10;s9s10;s4;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.283469 0.000000 8.551430 8.219286 0.000000 6.416762 6.420803 2.266058 0.000000 1.293372 1.292835 7.708879 5.709335 0.000000 7.348782 6.945710 1.274931 1.419566 6.461879 0.000000 5.025577 5.024389 3.541090 1.422927 4.286466 2.406692 0.000000 4.178285 4.802115 4.724249 2.460149 3.775287 3.721474 1.422692 0.000000 4.808348 4.179544 4.040510 2.476000 3.779585 2.766334 1.427006 2.464205 0.000000 2.377135 2.376463 6.254249 4.231817 1.477524 5.020966 2.808942 2.426178 2.431837 0.000000 2.773556 3.648121 5.972181 3.747827 2.490089 4.859707 2.453372 1.405266 2.839893 1.409508 0.000000 3.654963 2.779063 5.441404 3.751611 2.496558 4.167235 2.448234 2.831020 1.400919 1.414619 2.463743 0.000000 7.108887 7.501071 2.712276 1.473875 6.620917 2.521533 2.546444 2.930702 3.846163 5.177852 4.335902 4.994606 0.000000 4.821207 5.762654 4.888652 2.701631 4.645046 4.106239 2.192306 1.092429 3.460023 3.412301 2.157004 3.923406 2.573151 0.000000 5.778932 4.842092 3.618578 2.704455 4.662818 2.397302 2.182287 3.449940 1.090804 3.426455 3.930641 2.168799 4.176613 4.360599 0.000000 2.428551 3.971955 6.901456 4.641887 2.688530 5.848807 3.453600 2.184888 3.932541 2.167015 1.092987 3.445236 4.988060 2.504406 5.023339 0.000000 3.977726 2.434392 6.085073 4.650129 2.693889 4.822394 3.449088 3.923642 2.178611 2.169700 3.443163 1.092997 5.976330 5.015917 2.521757 4.329950 0.000000 6.990819 7.571923 3.465467 2.131409 6.617820 3.243489 2.875295 2.931877 4.213138 5.234256 4.266882 5.225347 1.103509 2.389492 4.665050 4.788313 6.240959 0.000000 8.171509 8.434737 2.177408 2.080424 7.622703 2.534345 3.413569 4.001092 4.554604 6.159739 5.404144 5.820103 1.102332 3.671975 4.654592 6.086728 6.730379 1.799816 0.000000 6.991183 7.572463 3.465087 2.131430 6.618397 3.243270 2.875600 2.932286 4.213511 5.234780 4.267378 5.225830 1.103514 2.389835 4.665354 4.788799 6.241454 1.804793 1.799802 0.000000 C7H7N3O3 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 0 174.09319999999997 AuxInfo=1/0/N:13,8,9,11,12,7,10,6,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20O1O1O1NNN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3s4;s4;s7;s7;s5;s8s10;s9s10;s4;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 2.5060228 0.3597012 0.3151961 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= 22449 LenC2= 3891 LenP2D= 13720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.62D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -659.538734596764 -659.619735165316 -0.081000568553 -659.553007722898 0.066727442419 -657.007986247594 2.545021475303 -657.008034150899 -0.000047903305 -655.651262382489 1.356771768410 -655.457464951138 0.193797431351 -640.474515000221 14.982949950917 -657.750404648706 -17.275889648485 -658.764660698851 -1.014256050145 -659.839606857759 -1.074946158908 -659.761354299756 0.078252558003 -659.898422430724 -0.137068130968 -659.915499114858 -0.017076684134 -659.917477360691 -0.001978245833 -659.917950740301 -0.000473379610 -659.918113412711 -0.000162672410 -659.918124366737 -0.000010954026 -659.918128203571 -0.000003836834 -659.918130624615 -0.000002421044 -659.918131684799 -0.000001060184 -659.918131755265 -0.000000070466 -659.918131767886 -0.000000012621 -659.918131770172 -0.000000002286 -659.918131770435 -0.000000000263 -659.918131770450 -0.000000000014 -659.918131770451 -0.000000000002 -659.918131770 27 6.570929723773e+02 -3.018013945504e+03 9.633033566723e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 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= 7.24D-15 1.59D-09 XBig12= 1.05D+03 2.98D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 5.67D+02 5.46D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 1.54D+00 1.69D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.20D-03 5.19D-03. 52 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 2.92D-07 7.68D-05. 15 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 3.43D-11 8.15D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 9.59D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.899 6.819 116.043 0.000 -0.003 46.013 513.296 53.186 314.660 0.002 -0.025 68.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.100S 2017-04-20T19:32:22.000+02:00 -18.81740 -18.80410 -18.80383 -14.21538 -14.14262 -14.10842 -10.00172 -9.98520 -9.96404 -9.95444 -9.95354 -9.95152 -9.94655 -1.11272 -1.07878 -0.95734 -0.92292 -0.82866 -0.75548 -0.73244 -0.70968 -0.67533 -0.59953 -0.59195 -0.54550 -0.51576 -0.49133 -0.48568 -0.47327 -0.46416 -0.45504 -0.43934 -0.42854 -0.42073 -0.40277 -0.39967 -0.38456 -0.37402 -0.35995 -0.34518 -0.31135 -0.27628 -0.26822 -0.26130 -0.24248 -0.24040 -0.22196 -0.14948 -0.12620 -0.07931 -0.04716 0.03959 0.05274 0.06928 0.06974 0.07307 0.08813 0.11680 0.12776 0.13474 0.14168 0.14381 0.15331 0.16993 0.18360 0.19697 0.19816 0.19982 0.21854 0.24593 0.25536 0.26599 0.29318 0.29688 0.30778 0.31303 0.31597 0.32664 0.33201 0.35506 0.35526 0.37653 0.37923 0.38962 0.39642 0.40364 0.43237 0.45300 0.45611 0.48110 0.48713 0.51576 0.51797 0.52888 0.54876 0.56818 0.58665 0.60321 0.61436 0.62283 0.64631 0.66511 0.67852 0.68475 0.68901 0.73147 0.73164 0.81178 0.84082 0.86477 0.88241 0.88956 0.90843 0.93630 0.94823 1.01274 1.03476 1.04689 1.07775 1.08804 1.12493 1.15224 1.20829 1.25814 1.30101 1.34985 1.42661 1.48920 1.53716 1.63075 1.74444 22.22213 22.50973 22.51661 22.53245 22.58145 22.67847 22.73177 31.28563 31.33974 31.46924 41.44347 41.46551 41.55217 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 O N N N C C C C C C C H H H H H H H -0.210963 -0.208159 -0.243471 -0.159025 0.021787 0.068681 0.433265 -0.309649 -0.318351 0.399373 -0.370890 -0.348883 -0.672336 0.257087 0.293411 0.289689 0.291377 0.252325 0.282392 0.252340 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N N C C C C C C C -0.210963 -0.208159 -0.243471 -0.159025 0.021787 0.068681 0.433265 -0.052562 -0.024939 0.399373 -0.081201 -0.057506 0.114721 0.00000 -1.45971808e+00 1.23575940e+00 6.50337610e-04 2.17898929e+02 6.81860575e+00 1.16042782e+02 1.01928620e-04 -3.24421582e-03 4.60134059e+01 -10.6249 -6.6085 -6.3491 -0.0006 0.0004 0.0004 33.6908 69.9687 70.1843 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 33.6398 69.9653 70.1168 142.6715 176.5336 187.5248 248.2391 279.3178 305.0153 376.7411 378.7312 413.7835 430.5582 503.7863 511.9037 517.9882 623.4407 664.9144 680.8745 737.4096 772.6835 798.4106 831.4733 847.1076 868.8495 982.6094 996.1495 1006.2314 1040.9637 1098.5424 1104.1427 1114.6910 1165.4451 1184.7990 1223.1818 1298.5155 1315.7432 1353.4041 1370.8197 1410.1061 1418.2384 1435.8592 1470.4589 1487.3164 1488.3371 1592.5019 1611.3088 2994.5378 3090.7533 3106.4332 3171.1313 3180.1387 3189.7602 3205.0726 4.8190 7.3238 5.4776 8.7371 1.4360 2.7586 8.4602 6.2938 6.7751 4.1427 5.5789 2.9676 6.0627 7.8648 3.2456 6.0447 7.0981 4.5989 7.7111 4.7570 6.8317 8.2818 1.3099 3.6761 1.5709 1.3461 3.1139 1.3373 6.1501 2.9369 1.3192 1.3622 1.6213 1.4700 4.5074 1.3120 3.6772 6.8487 8.8707 3.6176 1.6595 3.4199 1.1032 1.0463 2.6870 8.1324 6.4120 1.0322 1.1030 1.0997 1.0884 1.0903 1.0966 1.0958 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