Gaussian 09 GINC-KIMIK2020 CBGUSER 000270609 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 166.07119999999998 0 1 AuxInfo=1/0/N:11,10,9,8,12,6,5,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,10.1,11.1,12.1/rA:17OO1O1O1NN2NC3C3C3CC3HHHHH/rB:;;;;s5;s2s3;s5s7;s8;s6s9;s5;s1s4s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2809.inp" -scrdir="/scratch/" chk=000270609.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 000270609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 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 (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 2 3 4 5 5 5 6 7 8 9 9 10 11 11 11 12 17 7 7 12 6 8 11 10 8 9 10 12 13 14 15 16 1.3731 0.9992 1.2116 1.2219 1.2055 1.3409 1.4006 1.4681 1.3761 1.4648 1.4145 1.4181 1.4713 1.082 1.1086 1.1082 1.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 8 5 2 2 3 5 5 7 8 8 10 6 6 9 5 5 5 14 14 15 1 1 4 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 17 8 11 11 10 3 8 8 7 9 9 10 12 12 9 13 13 14 15 16 15 16 16 4 9 9 112.397 111.3842 121.5776 127.0221 107.2085 125.8461 117.5758 116.5734 125.1335 106.0446 128.8211 105.7703 128.63 125.5997 109.5905 122.1582 128.2513 110.812 110.7591 110.5642 108.0696 108.7661 107.7704 121.0008 109.8303 129.1264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 11 6 6 11 11 6 6 6 8 8 8 5 5 2 2 3 3 5 5 7 7 8 8 12 12 8 8 10 10 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 6 6 8 8 8 8 11 11 11 11 11 11 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 4 9 10 10 7 9 7 9 14 15 16 14 15 16 9 13 5 9 5 9 10 12 10 12 6 13 6 13 1 4 1 4 -4.3392 177.8251 -0.336 -178.9711 -179.2205 0.4645 -0.6769 179.0081 -19.6529 100.277 -140.3291 161.9389 -78.1312 41.2627 0.0716 179.9935 165.3342 -14.2772 -13.9253 166.4633 -0.3935 179.5171 179.2758 -0.8136 0.2086 -179.7072 -179.7055 0.3787 -66.5474 115.8442 113.3468 -64.2616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3202 LenP2D= 11564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.61D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00469 0.00884 0.01356 0.01437 0.01574 0.01890 0.02009 0.03409 0.05127 0.06389 0.07447 0.07826 0.09910 0.15693 0.15832 0.15932 0.16079 0.16152 0.21083 0.22567 0.24252 0.24807 0.24968 0.25405 0.26269 0.29067 0.30625 0.32294 0.32763 0.32889 0.35416 0.35745 0.36341 0.37527 0.40127 0.43569 0.46710 0.47971 0.48992 0.49333 0.50535 0.72675 0.96772 1.00460 RFO step: Lambda=-5.14334500D-07. 1 2 3 0.00168991 0.00000293 0.00000000 0.00000286 0.00000052 0.00000052 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 2.63453 1.88034 2.42801 2.45469 2.36924 2.62817 2.61520 2.78093 2.58303 2.74642 2.67320 2.69373 2.78501 2.05524 2.07672 2.08262 2.07929 1.91505 1.94011 2.07567 2.26703 1.82951 2.17995 2.06137 2.04152 2.11650 1.88010 2.28448 1.81774 2.29805 2.16563 1.95726 2.10414 2.22170 1.85830 1.93182 1.92611 1.92000 1.93145 1.89632 2.14893 1.96171 2.17155 -0.07771 3.10997 -0.01018 -3.12538 -3.06960 0.00950 0.04188 3.12099 0.11682 2.20319 -1.98014 -2.99269 -0.90632 1.19353 0.00711 -3.12162 2.45269 -0.61014 -0.66249 2.55786 -0.00470 3.07324 3.06622 -0.13902 -0.00159 3.12607 -3.08579 0.04188 -0.36125 2.82712 2.70580 -0.38901 -0.00004 -0.00011 0.00006 -0.00017 -0.00007 -0.00003 0.00007 -0.00006 0.00015 0.00006 0.00011 -0.00014 0.00004 0.00001 -0.00001 0.00001 0.00002 0.00011 -0.00004 0.00004 0.00000 0.00005 0.00007 -0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00005 0.00002 -0.00001 -0.00003 -0.00005 0.00013 -0.00015 0.00002 -0.00005 0.00000 0.00008 0.00005 -0.00003 -0.00006 0.00000 -0.00003 0.00003 0.00005 0.00004 -0.00001 0.00002 0.00000 -0.00007 -0.00004 -0.00003 0.00001 0.00002 0.00006 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00008 0.00005 -0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00010 0.00002 0.00004 -0.00005 0.00001 0.00007 -0.00004 -0.00003 0.00004 -0.00003 -0.00002 0.00002 0.00007 -0.00008 -0.00001 0.00003 -0.00003 -0.00006 0.00007 -0.00003 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00006 -0.00003 0.00087 0.00057 -0.00029 -0.00037 0.00006 -0.00002 -0.00036 -0.00034 -0.00032 -0.00073 -0.00071 -0.00070 -0.00106 -0.00041 0.00064 0.00074 0.00071 0.00082 -0.00027 -0.00016 -0.00036 -0.00025 0.00085 0.00015 0.00074 0.00004 0.00006 0.00008 0.00019 0.00021 0.00007 -0.00021 0.00001 -0.00016 -0.00009 0.00011 0.00007 -0.00013 0.00016 0.00025 0.00033 -0.00028 -0.00004 0.00003 0.00001 -0.00001 0.00007 0.00053 -0.00008 0.00001 0.00010 0.00011 0.00019 -0.00013 -0.00007 -0.00006 -0.00007 0.00006 0.00011 -0.00029 0.00016 -0.00005 0.00013 -0.00007 0.00030 0.00014 0.00022 -0.00001 -0.00031 -0.00033 0.00036 -0.00057 0.00019 -0.00142 -0.00101 0.00092 0.00007 -0.00038 -0.00137 0.00059 -0.00040 0.00529 0.00554 0.00536 0.00426 0.00451 0.00433 -0.00013 -0.00047 -0.00232 -0.00107 -0.00187 -0.00062 0.00119 0.00081 0.00007 -0.00031 -0.00067 -0.00029 -0.00030 0.00008 -0.00084 -0.00043 -0.00130 -0.00089 0.00005 -0.00022 -0.00002 -0.00019 -0.00009 0.00003 0.00012 -0.00017 0.00018 0.00029 0.00031 -0.00030 -0.00001 0.00003 -0.00001 0.00002 0.00007 0.00063 -0.00007 0.00005 0.00005 0.00011 0.00025 -0.00017 -0.00010 -0.00002 -0.00010 0.00004 0.00013 -0.00022 0.00008 -0.00006 0.00015 -0.00010 0.00024 0.00021 0.00019 0.00001 -0.00029 -0.00034 0.00040 -0.00058 0.00017 -0.00147 -0.00104 0.00179 0.00064 -0.00067 -0.00174 0.00064 -0.00042 0.00493 0.00520 0.00504 0.00353 0.00380 0.00364 -0.00119 -0.00089 -0.00168 -0.00033 -0.00115 0.00020 0.00092 0.00065 -0.00029 -0.00056 0.00018 -0.00014 0.00045 0.00012 -0.00078 -0.00035 -0.00111 -0.00068 2.63458 1.88012 2.42799 2.45450 2.36914 2.62820 2.61532 2.78076 2.58321 2.74671 2.67352 2.69342 2.78500 2.05527 2.07671 2.08263 2.07936 1.91568 1.94005 2.07572 2.26708 1.82962 2.18021 2.06120 2.04143 2.11648 1.88001 2.28453 1.81787 2.29782 2.16570 1.95719 2.10430 2.22161 1.85853 1.93203 1.92630 1.92002 1.93116 1.89598 2.14932 1.96113 2.17171 -0.07918 3.10893 -0.00839 -3.12474 -3.07028 0.00777 0.04253 3.12057 0.12176 2.20839 -1.97511 -2.98916 -0.90252 1.19717 0.00592 -3.12251 2.45102 -0.61046 -0.66365 2.55806 -0.00378 3.07388 3.06594 -0.13959 -0.00141 3.12593 -3.08534 0.04200 -0.36203 2.82678 2.70469 -0.38968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000056 0.007150 0.001690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.704673e-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 2 3 4 5 5 5 6 7 8 9 9 10 11 11 11 12 17 7 7 12 6 8 11 10 8 9 10 12 13 14 15 16 1.3941 0.995 1.2848 1.299 1.2537 1.3908 1.3839 1.4716 1.3669 1.4533 1.4146 1.4255 1.4738 1.0876 1.099 1.1021 1.1003 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 6 6 8 5 2 2 3 5 5 7 8 8 10 6 6 9 5 5 5 14 14 15 1 1 4 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 17 8 11 11 10 3 8 8 7 9 9 10 12 12 9 13 13 14 15 16 15 16 16 4 9 9 109.7244 111.1603 118.9272 129.8913 104.8232 124.9021 118.108 116.9707 121.2663 107.7218 130.8913 104.1489 131.6683 124.0812 112.1425 120.5585 127.2943 106.4726 110.6851 110.3578 110.0082 110.6639 108.6513 123.1246 112.3979 124.4204 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 17 17 8 11 6 6 11 11 6 6 6 8 8 8 5 5 2 2 3 3 5 5 7 7 8 8 12 12 8 8 10 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 12 12 6 6 8 8 8 8 11 11 11 11 11 11 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 4 9 10 10 7 9 7 9 14 15 16 14 15 16 9 13 5 9 5 9 10 12 10 12 6 13 6 13 1 4 1 -4.4523 178.1881 -0.5835 -179.0713 -175.8753 0.5446 2.3996 178.8195 6.6935 126.2334 -113.4539 -171.4684 -51.9285 68.3843 0.4071 -178.8558 140.5289 -34.9583 -37.9581 146.5548 -0.2695 176.0835 175.6817 -7.9653 -0.0913 179.1108 -176.8025 2.3996 -20.6983 161.9823 155.0309 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-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 0 166.07119999999998 AuxInfo=1/0/N:11,10,9,8,12,6,5,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,10.1,11.1,12.1/rA:17OO1O1O1NN2NC3C3C3CC3HHHHH/rB:;;;;s5;s2s3;s5s7;s8;s6s9;s5;s1s4s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.088277 0.000000 4.509426 2.166734 0.000000 2.245860 3.700788 5.358598 0.000000 4.277789 3.586619 2.830919 4.594574 0.000000 4.442104 4.542745 4.135921 4.476800 1.340918 0.000000 3.433006 1.211569 1.221875 4.142628 2.543346 3.667656 0.000000 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0.04716 0.00982 -0.18177 -1.04795 0.09594 0.14344 0.65881 -0.60583 1.77643 -0.39459 -0.08489 0.00149 -0.34474 0.04791 -0.22035 0.11973 -0.10193 0.00111 0.02507 0.11430 -0.13779 -0.06281 -0.14069 -0.41069 -0.10226 -0.09373 -0.27133 -0.05819 -0.46258 0.11723 0.01118 -0.48563 -0.52859 0.08426 0.12849 -0.40707 -0.14465 0.13536 0.00161 -0.24942 0.03988 0.03594 -0.49663 -0.20114 0.00469 -0.17502 0.00310 -0.20698 -0.13792 0.30377 0.05136 -1.32985 -0.58707 0.14287 -0.16599 -0.19879 -0.08150 -0.47465 1.51892 0.49981 -1.61125 0.49146 -1.29030 0.23038 0.27482 0.08549 -0.00696 -0.17581 -0.04841 0.18873 -0.01357 -0.14432 0.06245 0.06432 0.00006 0.02050 0.04318 -0.01945 -0.00439 0.01639 -0.00496 0.01515 -0.00001 0.00031 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00022 0.00000 0.00005 -0.00001 -0.00002 0.00037 0.07152 -0.00051 -0.00778 0.10039 -0.00193 -0.02659 -0.05633 -0.01958 0.11952 -0.12827 -0.09696 -0.00660 0.05996 0.08134 0.00167 0.02512 -0.00110 -0.00569 -0.06333 -0.02655 0.03443 -0.00418 -0.14427 -0.00846 -0.00630 -0.00762 -0.02939 0.02653 0.01388 -0.00893 0.01708 -0.02037 -0.02036 0.01056 0.08478 0.18188 -0.01001 -0.03929 -0.00867 -0.00652 -0.04098 -0.06254 -0.00127 0.02696 0.03826 0.01590 0.02044 -0.02807 0.03410 0.07736 -0.04007 -0.00377 -0.03064 -0.00019 0.03610 -0.03014 -0.01109 -0.04130 0.01038 0.00357 -0.07368 -0.03579 0.04854 -0.05524 0.06513 -0.00633 -0.00179 0.07575 0.02206 -0.17383 -0.01048 0.03606 -0.02151 -0.22589 0.09244 -0.03509 0.15239 0.00062 -0.18683 0.25279 -0.20386 0.03179 0.20276 -0.49237 -0.05178 0.12037 -0.05634 0.21966 -0.44956 0.18004 0.65250 -0.30820 -0.32408 0.26585 0.46998 0.41479 0.02322 -0.05808 0.00354 0.00855 -0.02722 0.49155 -0.27170 0.24247 -0.07579 -0.00611 0.00426 0.00484 0.00186 -0.00083 -0.00073 -0.00061 0.00105 -0.02486 0.00042 0.00756 -0.00275 0.00009 0.00041 -0.00003 0.00000 0.00021 0.00006 0.00014 -0.00105 0.00096 0.00212 -0.00049 -0.00005 -0.00167 0.00523 -0.00253 -0.00737 -0.00386 0.00032 -0.01361 -0.02115 -0.00794 0.04516 -0.06682 -0.05010 -0.00306 0.03288 0.05687 -0.00250 0.02452 0.00101 -0.01062 -0.02184 -0.01574 0.02573 -0.01024 -0.09548 -0.00552 -0.00342 -0.00267 -0.04329 0.03562 0.01161 -0.00506 0.00092 -0.04364 -0.06051 0.05218 0.37922 1.30567 -0.05931 -0.31237 -0.09316 -0.09049 -0.29865 -0.48405 0.00339 0.21177 0.42205 -0.04059 -0.13623 -0.14705 0.13554 0.72823 -0.20154 -0.31083 -0.27677 0.15001 0.27264 -0.39909 -0.08406 0.23551 -0.24239 0.32499 -0.10587 -0.07795 0.03886 -0.13491 0.02265 0.06579 -0.20628 0.18955 -0.16686 -0.02845 0.05420 -0.12739 0.01637 0.04711 0.02805 0.04751 0.00493 0.19432 -0.03181 -0.42872 0.54041 -0.18544 -0.52106 1.18826 0.00215 -0.10222 -0.01140 -0.04244 1.33378 -0.43032 -0.72360 -0.38857 0.70112 0.12468 0.51267 0.39553 0.08208 -0.12726 0.11074 0.02883 -0.00146 -0.24652 0.11351 -0.32824 0.01303 -0.05230 -0.04912 -0.05883 -0.05649 -0.04332 -0.01123 0.00006 -0.00312 -0.01097 0.00127 -0.00302 -0.00316 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13233 0.85941 0.95350 0.87587 1.10639 1.21839 1.13498 0.33059 0.45511 0.33895 1.13261 0.85889 0.98516 0.91052 1.06919 1.19914 1.07850 0.24896 0.31902 0.34645 1.13259 0.85893 0.98093 0.91185 0.97537 1.33728 1.04046 0.19851 0.41356 0.33700 1.13248 0.85919 0.97747 0.83742 1.17690 1.04931 1.17705 0.30407 0.36546 0.30426 1.15928 0.83092 0.84376 0.67943 1.00490 0.93940 1.10561 0.10311 0.08427 0.36528 1.16001 0.83007 0.91082 0.80578 1.00408 0.94973 0.88416 0.09230 0.10445 0.26867 1.15947 0.83057 0.90096 0.53641 0.98038 1.01403 0.99984 0.05627 0.19272 0.26054 1.17428 0.81414 0.76356 0.29663 0.86870 0.79407 0.91799 -0.02006 -0.01858 0.19737 1.17424 0.81404 0.75829 0.39287 0.90141 0.90846 0.83935 -0.09144 -0.08861 0.21572 1.17436 0.81418 0.76799 0.53127 0.84945 0.93803 0.81962 0.12347 0.14612 0.22093 1.17422 0.81440 0.73637 0.70455 0.73493 0.98712 0.97382 0.06983 0.20193 0.20808 1.17451 0.81391 0.80736 0.20264 0.91282 0.76590 0.81458 0.14122 0.18390 0.06897 0.51020 0.19583 0.50244 0.23912 0.50605 0.24105 0.49821 0.22630 0.46770 0.14287 1.3583 -1.8601 0.9260 2.4824 -58.3118 -75.1970 -71.1810 -1.2228 -7.2306 -1.0521 9.9181 -6.9671 -2.9511 -1.2228 -7.2306 -1.0521 11.6949 6.8985 6.7940 -20.2448 6.5829 27.6876 8.8689 10.9132 -3.1215 -10.3017 -1168.9780 -817.9620 -196.3765 -55.7313 -150.5752 53.6853 -79.5804 -52.1679 -75.9819 -355.6979 -270.0375 -160.9986 -24.5517 -10.4124 2.2279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.07119999999998 AuxInfo=1/0/N:11,10,9,8,12,6,5,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,10.1,11.1,12.1/rA:17OO1O1O1NN2NC3C3C3CC3HHHHH/rB:;;;;s5;s2s3;s5s7;s8;s6s9;s5;s1s4s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.868510 0.000000 4.127225 2.290859 0.000000 2.329334 4.424308 5.727341 0.000000 4.282808 3.530566 2.863863 4.646699 0.000000 4.651190 4.566829 4.204996 4.342051 1.390765 0.000000 3.109141 1.284846 1.298967 4.556077 2.472892 3.662025 0.000000 2.984180 2.350015 2.347751 3.743984 1.383905 2.288878 1.453345 0.000000 2.383562 3.057770 3.655383 2.415110 2.260110 2.317124 2.608639 1.414599 0.000000 3.698038 4.318387 4.523946 3.015241 2.185243 1.366879 3.676181 2.240276 1.425459 0.000000 5.540320 4.218226 2.903888 6.105362 1.471603 2.465719 3.084478 2.587089 3.706879 3.580798 0.000000 1.394135 3.322286 4.491573 1.253746 3.711239 3.719198 3.349269 2.635352 1.473765 2.560927 5.128324 0.000000 4.218262 5.258829 5.594119 2.939340 3.221963 2.136078 4.716624 3.302942 2.256873 1.087587 4.547361 2.932227 0.000000 6.346135 5.212221 4.000778 6.593608 2.071341 2.464908 4.118548 3.403562 4.281067 3.786296 1.098951 5.751346 4.588436 0.000000 5.795557 3.946119 2.798066 6.472794 2.127424 3.232253 3.002974 2.897275 4.134652 4.216673 1.102074 5.473939 5.215139 1.803064 0.000000 5.717313 4.466720 2.648495 6.577094 2.122003 3.151445 3.227992 2.983749 4.172794 4.178014 1.100312 5.511064 5.148417 1.808809 1.789097 0.000000 0.995031 3.586644 5.027463 2.418963 5.255009 5.539254 4.022684 3.962092 3.245955 4.477510 6.529656 1.967245 4.838747 7.323449 6.760813 6.709588 0.000000 1.3556543 0.8639832 0.5562480 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3205 LenP2D= 11516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.60D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -657.410714989646 -657.415134973894 -0.004419984248 -655.188982751620 2.226152222274 -657.381496583808 -2.192513832189 -657.516898186233 -0.135401602425 -657.681575845511 -0.164677659278 -657.714578481368 -0.033002635857 -657.715692297646 -0.001113816277 -657.771130036642 -0.055437738996 -657.772595095143 -0.001465058501 -657.772753903799 -0.000158808656 -657.772779825787 -0.000025921988 -657.772783455574 -0.000003629787 -657.772796390312 -0.000012934738 -657.772794371458 0.000002018854 -657.772796666895 -0.000002295437 -657.772796704979 -0.000000038083 -657.772796754330 -0.000000049351 -657.772796768630 -0.000000014300 -657.772796769191 -0.000000000561 -657.772796769280 -0.000000000089 -657.772796769292 -0.000000000012 -657.772796769 22 6.558332090110e+02 -2.966233965064e+03 9.402402703040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34392725e-01 -7.31803731e-01 3.64297380e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 -0.002351731 0.007504210 0.028297328 -0.082953395 0.060229071 -0.017946419 0.087237028 0.030873494 0.035381837 -0.037207765 -0.002897229 -0.060170835 0.004283421 0.029194309 0.009690900 -0.004023129 -0.032323431 -0.006718217 -0.003532426 -0.083737059 -0.016113369 -0.007556555 -0.016194122 -0.002064567 0.006638793 0.000990690 -0.004282898 0.009810926 0.012974131 0.001216148 0.016302694 0.000600170 0.004619882 0.023912866 0.004289894 0.040188850 0.000376311 -0.003956848 -0.000421771 -0.008863970 0.001070445 -0.002584715 -0.002143582 -0.000636336 0.001681585 -0.003830805 -0.006134947 -0.007281976 0.003901319 -0.001846441 -0.003491760 0.087237028 0.027748572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -657.796821618895 -657.796876508185 -0.000054889290 -657.796862728326 0.000013779859 -657.796877203664 -0.000014475338 -657.796877428656 -0.000000224993 -657.796877634043 -0.000000205387 -657.796877641801 -0.000000007758 -657.796877642218 -0.000000000416 -657.796877642313 -0.000000000095 -657.796877642331 -0.000000000018 -657.796877642332 -0.000000000001 -657.796877642 11 6.551299814459e+02 -2.948896102585e+03 9.321288779399e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.826869 -18.826201 -18.823184 -18.783682 -14.240037 -14.132467 -14.071855 -10.063847 -10.031352 -9.969045 -9.967451 -9.965925 -1.135601 -1.034771 -1.017673 -0.978512 -0.954321 -0.823902 -0.800134 -0.711976 -0.680007 -0.634616 -0.574266 -0.552381 -0.517712 -0.499053 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13237 0.85937 0.95480 0.89057 1.11057 1.13819 1.19722 0.32724 0.35973 0.44011 1.13281 0.85875 0.99766 0.93181 1.05168 1.15026 1.06994 0.30327 0.32046 0.33891 1.13278 0.85880 0.99271 0.93615 0.95573 1.35157 0.97062 0.25874 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0.114331 -0.352657 -0.593870 0.146083 0.299266 0.260778 0.250522 0.272913 0.392221 0.00000 6.74600779e-01 -4.70088333e-01 1.26423127e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7147 -1.1948 0.3213 2.1145 -59.9286 -76.7051 -70.2825 -6.0684 -6.3259 -2.8976 9.0435 -7.7330 -1.3105 -6.0684 -6.3259 -2.8976 28.8090 13.5588 -4.0546 -14.5617 31.5078 16.1064 0.8774 9.2514 -4.0633 -6.5402 -1249.2129 -861.4676 -177.8095 -146.6610 -123.6279 17.5978 -96.7917 -40.1599 -103.1881 -373.8226 -262.1519 -171.4864 -46.6757 -20.8708 -9.5908 0 -657.7968776 4.643E-9 9.759E-5 6.7235928,-5.7492865,-0.9743063,-4.5116907,-4.7031717,-2.1542659 C01 [X(C5H5N3O4)] 0.6746008 -0.4700883 0.1264231 @ -0.000057878 -0.000094723 0.000007861 -0.000058881 0.000004991 -0.000057204 -0.000097532 -0.000072613 -0.000124032 0.000077708 -0.000025474 0.000045016 0.000162259 -0.000041648 -0.000185901 0.000102022 0.000015806 0.000254446 0.000158336 0.000134659 0.000180478 0.000003246 0.000017986 0.000155404 0.000045981 -0.000168855 -0.000085432 -0.000186901 0.000111415 -0.000063463 -0.000132406 -0.000030425 -0.000093883 -0.000190627 0.000053589 -0.000098599 -0.000021894 0.000008992 -0.000023959 0.000011284 0.000018598 0.000007425 0.000029631 0.000035506 0.000052839 0.000034856 0.000000429 0.000019458 0.000120795 0.000031768 0.000009545 166.07119999999998 AuxInfo=1/0/N:11,10,9,8,12,6,5,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,10.1,11.1,12.1/rA:17OO1O1O1NN2NC3C3C3CC3HHHHH/rB:;;;;s5;s2s3;s5s7;s8;s6s9;s5;s1s4s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000270609 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H5N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.07119999999998 0 1 AuxInfo=1/0/N:11,10,9,8,12,6,5,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,10.1,11.1,12.1/rA:17OO1O1O1NN2NC3C3C3CC3HHHHH/rB:;;;;s5;s2s3;s5s7;s8;s6s9;s5;s1s4s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3530.inp" -scrdir="/scratch/" chk=000270609-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 000270609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 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 (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| 0.000255 0.000098 0.060609 0.015739 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.119634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.8403482203 130 308 130 44 44 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.07119999999998 AuxInfo=1/0/N:11,10,9,8,12,6,5,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,10.1,11.1,12.1/rA:17OO1O1O1NN2NC3C3C3CC3HHHHH/rB:;;;;s5;s2s3;s5s7;s8;s6s9;s5;s1s4s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.868510 0.000000 4.127225 2.290860 0.000000 2.329334 4.424308 5.727341 0.000000 4.282809 3.530567 2.863863 4.646699 0.000000 4.651190 4.566830 4.204996 4.342051 1.390765 0.000000 3.109142 1.284847 1.298966 4.556077 2.472892 3.662024 0.000000 2.984181 2.350015 2.347751 3.743984 1.383905 2.288879 1.453345 0.000000 2.383562 3.057771 3.655383 2.415110 2.260111 2.317124 2.608639 1.414600 0.000000 3.698038 4.318387 4.523946 3.015241 2.185243 1.366879 3.676181 2.240276 1.425459 0.000000 5.540320 4.218226 2.903888 6.105362 1.471602 2.465719 3.084477 2.587089 3.706879 3.580798 0.000000 1.394134 3.322285 4.491572 1.253746 3.711240 3.719198 3.349269 2.635351 1.473764 2.560927 5.128324 0.000000 4.218262 5.258830 5.594119 2.939340 3.221963 2.136078 4.716624 3.302942 2.256872 1.087587 4.547360 2.932228 0.000000 6.346136 5.212222 4.000779 6.593608 2.071341 2.464908 4.118548 3.403562 4.281068 3.786296 1.098951 5.751346 4.588436 0.000000 5.795557 3.946120 2.798067 6.472794 2.127424 3.232254 3.002974 2.897275 4.134653 4.216673 1.102074 5.473940 5.215139 1.803065 0.000000 5.717313 4.466721 2.648496 6.577094 2.122002 3.151445 3.227992 2.983749 4.172794 4.178013 1.100312 5.511063 5.148417 1.808810 1.789097 0.000000 0.995030 3.586643 5.027462 2.418963 5.255009 5.539253 4.022684 3.962092 3.245955 4.477510 6.529655 1.967245 4.838747 7.323449 6.760812 6.709588 0.000000 C5H5N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.07119999999998 AuxInfo=1/0/N:11,10,9,8,12,6,5,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,10.1,11.1,12.1/rA:17OO1O1O1NN2NC3C3C3CC3HHHHH/rB:;;;;s5;s2s3;s5s7;s8;s6s9;s5;s1s4s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;; 1.3556541 0.8639832 0.5562480 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= 3403 NPrTT= 18033 LenC2= 3205 LenP2D= 11516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.60D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -657.399868668029 -657.388445122890 0.011423545140 -655.472882693342 1.915562429547 -657.323800235833 -1.850917542490 -657.192337242446 0.131462993387 -657.779822580268 -0.587485337822 -657.788132548268 -0.008309968000 -657.795503515421 -0.007370967153 -657.796661659190 -0.001158143770 -657.796769766826 -0.000108107635 -657.796815144664 -0.000045377838 -657.796822445157 -0.000007300494 -657.796828083348 -0.000005638190 -657.796838399042 -0.000010315694 -657.796841815570 -0.000003416529 -657.796868598169 -0.000026782599 -657.796868562855 0.000000035314 -657.796868649211 -0.000000086356 -657.796868650717 -0.000000001507 -657.796868704794 -0.000000054077 -657.796868712225 -0.000000007431 -657.796868712416 -0.000000000191 -657.796868712441 -0.000000000025 -657.796868712448 -0.000000000007 -657.796868712 24 6.551300066278e+02 -2.948896091612e+03 9.321288680510e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 939524096 MDV= 903196171 LenX= 903196171 LenY= 903178830 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386129. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.01D-15 1.85D-09 XBig12= 3.53D+02 9.71D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.01D-15 1.85D-09 XBig12= 4.10D+02 5.35D+00. 51 vectors produced by pass 2 Test12= 7.01D-15 1.85D-09 XBig12= 1.00D+00 1.21D-01. 51 vectors produced by pass 3 Test12= 7.01D-15 1.85D-09 XBig12= 1.29D-03 5.02D-03. 44 vectors produced by pass 4 Test12= 7.01D-15 1.85D-09 XBig12= 3.54D-07 6.35D-05. 15 vectors produced by pass 5 Test12= 7.01D-15 1.85D-09 XBig12= 5.05D-11 6.98D-07. 3 vectors produced by pass 6 Test12= 7.01D-15 1.85D-09 XBig12= 1.23D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 266 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.190 -2.483 106.418 7.313 -0.319 48.327 274.916 -11.930 246.286 55.255 1.944 102.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT514S 2018-03-16T19:47:35.000+01:00 -18.82687 -18.82620 -18.82318 -18.78368 -14.24003 -14.13247 -14.07186 -10.06384 -10.03135 -9.96905 -9.96746 -9.96593 -1.13560 -1.03477 -1.01767 -0.97851 -0.95432 -0.82390 -0.80013 -0.71198 -0.68001 -0.63462 -0.57427 -0.55238 -0.51771 -0.49905 -0.47745 -0.46569 -0.45772 -0.45060 -0.42956 -0.42377 -0.41312 -0.39169 -0.38115 -0.35591 -0.29598 -0.29010 -0.28572 -0.28216 -0.27602 -0.27190 -0.25613 -0.25048 -0.16035 -0.09120 -0.06456 0.01464 0.02949 0.03515 0.04975 0.07220 0.08439 0.11134 0.12996 0.13685 0.14123 0.15020 0.17082 0.17659 0.19244 0.20295 0.22192 0.24316 0.25080 0.25409 0.28024 0.29069 0.29839 0.31152 0.32305 0.33357 0.34905 0.36150 0.42239 0.43139 0.43359 0.44810 0.46753 0.47836 0.50001 0.50551 0.51800 0.53927 0.56594 0.57723 0.59493 0.60068 0.61822 0.63450 0.65171 0.68621 0.69733 0.72390 0.75758 0.79131 0.80084 0.80478 0.83505 0.84589 0.85346 0.88288 0.93646 0.96942 0.99264 1.02515 1.05910 1.07846 1.09884 1.14638 1.17435 1.26847 1.36839 1.44721 1.53312 1.55898 1.67816 1.72823 22.22813 22.49344 22.52290 22.53661 22.66109 31.28874 31.40258 31.45684 41.42737 41.43327 41.51451 41.52817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N N C C C C C H H H H H -0.410167 -0.155584 -0.192648 -0.231323 -0.143137 -0.017606 0.034668 0.326068 0.114461 -0.352685 -0.593819 0.146084 0.299275 0.260771 0.250506 0.272911 0.392225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N N C C C C C -0.017942 -0.155584 -0.192648 -0.231323 -0.143137 -0.017606 0.034668 0.326068 0.114461 -0.053410 0.190370 0.146084 0.00000 -6.54865993e-01 -4.67913218e-01 -2.10753425e-01 1.21189813e+02 -2.48331570e+00 1.06418425e+02 7.31255129e+00 -3.18730811e-01 4.83271209e+01 -9.4419 -6.5689 -0.0008 -0.0005 0.0004 4.6477 38.5662 72.2566 89.2182 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 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 38.5572 72.2483 89.1998 106.5866 151.3730 185.9101 213.1782 255.1011 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