Gaussian 09 GINC-KIMIK2132 CBGUSER 000079829 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.0944 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2NN2C3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2s3;s2;s5;s5;s6;s7;s8s9;s3;s6;s7;s8;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-841.inp" -scrdir="/scratch/" chk=000079829.chk nprocshared=8 mem=31GB #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 000079829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 5 5 6 6 7 7 8 8 9 9 10 11 11 11 3 20 4 5 4 11 6 7 8 12 9 13 10 14 10 15 16 17 18 19 1.4124 0.9722 1.2511 1.3982 1.3562 1.4398 1.3949 1.3947 1.3949 1.0869 1.3949 1.0869 1.3948 1.0861 1.3949 1.0861 1.0861 1.0935 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 4 2 2 2 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 3 3 3 17 17 18 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 5 4 11 11 3 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 17 18 19 18 19 19 99.7891 109.9973 121.6019 111.741 119.2659 112.3827 120.0011 119.9953 120.0035 119.9997 120.5598 119.4405 119.9988 120.5642 119.437 119.9988 120.0013 119.9999 119.9981 120.0088 119.9931 120.0011 119.9997 119.9992 109.1069 109.2075 109.6052 109.6507 109.8973 109.3578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 5 4 4 1 11 1 1 1 4 4 4 2 2 7 7 2 2 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 15 1 1 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 4 5 5 4 4 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 11 3 6 7 2 2 17 18 19 17 18 19 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 16 -109.4071 100.9057 -179.8521 90.0045 -89.9985 32.5073 179.9995 68.5826 -51.2558 -171.0375 -81.8944 158.2672 38.4856 -179.9941 0.0529 0.0089 -179.9442 -179.9959 -0.0474 0.0012 179.9496 -0.0145 -179.9863 179.9391 -0.0327 -0.0056 179.9835 -179.9547 0.0345 0.01 -179.9839 179.9818 -0.0121 0.0 179.994 -179.9892 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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= 3570 NPrTT= 18403 LenC2= 3332 LenP2D= 11733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 9.33D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00580 0.00753 0.02134 0.02148 0.02154 0.02156 0.02157 0.02159 0.02164 0.02191 0.02307 0.02591 0.06469 0.07633 0.07883 0.09536 0.14295 0.15721 0.15960 0.15967 0.16000 0.16014 0.16072 0.16238 0.17378 0.20865 0.21849 0.22049 0.23287 0.24974 0.27416 0.27855 0.32979 0.34374 0.34452 0.35021 0.35181 0.35221 0.35234 0.35280 0.35815 0.38064 0.40492 0.42347 0.42588 0.44235 0.46319 0.46635 0.46930 0.48995 0.55267 0.74887 1.12535 RFO step: Lambda=-6.90872000D-08. 1 2 3 0.00146805 0.00000259 0.00000000 0.00000141 0.00000061 0.00000061 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 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 2.71911 2.00322 2.52131 2.68087 2.55400 2.75330 2.68497 2.69162 2.66472 2.06990 2.66179 2.06776 2.67368 2.07054 2.67781 2.07135 2.06992 2.09046 2.08112 2.07976 1.67467 2.03494 2.03995 2.02116 2.13483 1.89558 2.02814 2.16859 2.08646 2.09831 2.07259 2.11228 2.08957 2.08325 2.11036 2.09962 2.08783 2.09574 2.10732 2.08532 2.09055 2.08509 2.09947 2.09863 1.93912 1.90276 1.87645 1.90695 1.91884 1.91952 -0.10774 -2.82385 3.07000 3.10288 -0.03888 0.11652 2.80283 1.09856 -1.00397 -3.08430 -1.59228 2.58837 0.50804 -3.13863 0.00195 0.00312 -3.13949 3.13959 -0.00402 -0.00218 3.13741 -0.00187 3.14090 3.14076 0.00035 -0.00001 3.14018 -3.13956 0.00063 -0.00032 -3.13991 3.14008 0.00050 0.00127 3.14085 -3.13892 0.00066 0.00007 -0.00004 -0.00002 -0.00004 -0.00012 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00007 0.00001 0.00007 -0.00008 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00002 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 0.00000 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 -0.00004 0.00061 0.00020 -0.00030 -0.00047 -0.00015 0.00009 -0.00001 -0.00007 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00051 0.00017 0.00009 0.00022 0.00077 -0.00009 0.00016 -0.00004 -0.00013 0.00008 -0.00007 -0.00001 0.00005 0.00006 -0.00011 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00005 0.00005 0.00001 -0.00005 -0.00005 0.00019 -0.00005 0.00000 -0.00004 0.00085 -0.00183 0.00022 -0.00036 -0.00041 -0.00077 0.00194 0.00117 0.00130 0.00127 -0.00147 -0.00135 -0.00138 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00008 0.00001 0.00008 0.00001 -0.00002 0.00006 -0.00003 0.00005 -0.00014 -0.00012 -0.00007 -0.00004 0.00011 0.00009 0.00003 0.00001 0.00005 0.00003 0.00002 0.00002 -0.00010 -0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00017 0.00031 -0.00013 -0.00006 0.00007 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00004 0.00002 -0.00006 -0.00001 -0.00002 0.00003 -0.00019 -0.00130 0.00012 0.00108 0.00097 -0.00027 0.00088 0.00007 0.00003 0.00003 -0.00102 -0.00105 -0.00106 -0.00011 -0.00005 0.00000 0.00006 0.00011 0.00004 -0.00001 -0.00007 -0.00008 0.00005 -0.00014 -0.00001 0.00010 -0.00006 0.00016 0.00000 0.00017 0.00007 0.00004 -0.00006 -0.00018 -0.00008 -0.00002 0.00008 0.00001 0.00065 0.00022 -0.00028 -0.00057 -0.00016 0.00005 0.00003 -0.00008 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00050 0.00017 0.00006 0.00038 0.00108 -0.00021 0.00010 0.00003 -0.00013 0.00006 -0.00004 -0.00002 0.00007 0.00005 -0.00012 0.00005 -0.00004 0.00000 0.00003 -0.00005 0.00002 -0.00007 0.00005 0.00002 -0.00001 -0.00003 0.00012 -0.00005 -0.00001 -0.00001 0.00066 -0.00312 0.00034 0.00072 0.00056 -0.00103 0.00281 0.00124 0.00133 0.00130 -0.00249 -0.00240 -0.00243 -0.00014 -0.00008 0.00000 0.00007 0.00012 0.00006 -0.00004 -0.00010 0.00000 0.00006 -0.00006 -0.00001 0.00008 0.00000 0.00014 0.00006 0.00003 -0.00005 -0.00002 -0.00010 -0.00007 0.00001 0.00001 0.00009 2.71912 2.00387 2.52153 2.68059 2.55343 2.75315 2.68502 2.69165 2.66464 2.06992 2.66177 2.06776 2.67369 2.07054 2.67776 2.07135 2.06990 2.09043 2.08113 2.07976 1.67417 2.03511 2.04001 2.02155 2.13591 1.89537 2.02825 2.16862 2.08632 2.09838 2.07255 2.11226 2.08964 2.08331 2.11024 2.09966 2.08778 2.09574 2.10735 2.08527 2.09056 2.08502 2.09951 2.09865 1.93911 1.90274 1.87657 1.90690 1.91882 1.91950 -0.10708 -2.82698 3.07034 3.10360 -0.03832 0.11548 2.80565 1.09980 -1.00264 -3.08301 -1.59477 2.58597 0.50560 -3.13877 0.00187 0.00312 -3.13942 3.13970 -0.00396 -0.00222 3.13731 -0.00187 3.14096 3.14070 0.00034 0.00007 3.14018 -3.13942 0.00069 -0.00029 -3.13995 3.14006 0.00040 0.00120 3.14086 -3.13891 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000022 0.005499 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180503e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 5 5 6 6 7 7 8 8 9 9 10 11 11 11 3 20 4 5 4 11 6 7 8 12 9 13 10 14 10 15 16 17 18 19 1.4389 1.0601 1.3342 1.4187 1.3515 1.457 1.4208 1.4243 1.4101 1.0953 1.4086 1.0942 1.4148 1.0957 1.417 1.0961 1.0954 1.1062 1.1013 1.1006 -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 = 0.0|-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 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 3 4 1 1 4 2 2 2 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 3 3 3 17 17 18 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 5 4 11 11 3 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 17 18 19 18 19 19 95.9513 116.5932 116.8807 115.8042 122.3169 108.609 116.204 124.2509 119.5451 120.2245 118.7508 121.0247 119.7235 119.3616 120.9148 120.2991 119.6236 120.0773 120.7407 119.4798 119.7795 119.4668 120.2905 120.2426 111.1033 109.0203 107.5127 109.2602 109.9413 109.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 20 20 5 4 4 1 11 1 1 1 4 4 4 2 2 7 7 2 2 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 1 1 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 4 5 5 4 4 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 11 3 6 7 2 2 17 18 19 17 18 19 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 -6.1731 -161.7949 175.898 177.7818 -2.2276 6.6759 160.5905 62.943 -57.5233 -176.7176 -91.2312 148.3026 29.1083 -179.8303 0.1116 0.1787 -179.8795 179.885 -0.2301 -0.1246 179.7602 -0.1072 179.9606 179.9523 0.02 -0.0005 179.9193 -179.8835 0.0362 -0.0186 -179.9033 179.9133 0.0286 0.0726 179.9574 -179.8469 -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 0 142.0944 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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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13250 0.85920 0.96604 0.93089 1.28855 1.08384 1.02398 0.45851 0.37609 0.23542 1.15970 0.83027 0.88855 0.82182 0.95219 0.92281 1.05504 0.04219 0.27876 0.18209 1.15938 0.83088 0.85647 0.63985 0.90892 1.11655 0.97407 0.08663 0.31962 0.18790 1.16008 0.82987 0.92262 0.82413 0.85946 0.87526 1.09157 -0.02266 0.24972 0.17473 1.17431 0.81385 0.77243 0.32574 0.86044 0.94677 0.80880 -0.01438 -0.15469 0.17160 1.17434 0.81407 0.75377 0.52229 0.92230 0.92560 0.79065 0.10238 0.15940 0.22026 1.17434 0.81407 0.75288 0.52333 0.91947 0.91982 0.80002 0.09645 0.15391 0.23908 1.17439 0.81416 0.75776 0.49524 0.91521 0.93071 0.77762 0.01148 0.09597 0.23253 1.17439 0.81416 0.75785 0.49457 0.91621 0.93178 0.77569 0.02557 0.10282 0.21229 1.17437 0.81417 0.75500 0.51135 0.93441 0.90910 0.78592 0.15621 -0.01503 0.22546 1.17421 0.81439 0.74250 0.65824 0.88368 0.96695 0.86360 0.14779 0.21199 0.11957 0.51705 0.24026 0.51769 0.24452 0.52046 0.24808 0.52056 0.24903 0.52064 0.24768 0.51483 0.24228 0.51431 0.26313 0.51039 0.24306 0.49381 0.13114 1.9990 -1.5361 0.5208 2.5743 -47.1406 -60.4693 -65.1673 -5.4486 -1.5679 3.5225 10.4518 -2.8769 -7.5749 -5.4486 -1.5679 3.5225 26.8536 1.6164 -9.7790 -14.9939 -22.5654 2.4889 18.0360 -1.3090 0.9981 -0.3467 -2116.2348 -309.0524 -206.3229 -65.1744 -67.5369 6.3591 8.9185 -26.3323 -5.0162 -452.4881 -404.0302 -92.4243 20.9733 1.6966 -5.5808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:11,10,8,9,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2NN2C3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2s3;s2;s5;s5;s6;s7;s8s9;s3;s6;s7;s8;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.432452 0.000000 1.438893 2.181190 0.000000 2.378136 1.334222 1.351516 0.000000 3.841777 1.418655 3.500568 2.342512 0.000000 4.548592 2.410692 4.588258 3.615971 1.420826 0.000000 4.872661 2.513137 4.156767 2.817990 1.424345 2.458325 0.000000 5.948906 3.715910 5.889484 4.794526 2.454434 1.410107 2.833095 0.000000 6.195406 3.778016 5.557769 4.223838 2.449953 2.823381 1.408557 2.445868 0.000000 6.659176 4.255334 6.301592 5.045189 2.839155 2.450163 2.456118 1.414849 1.417034 0.000000 2.453237 3.547672 1.456985 2.460653 4.774987 5.948539 5.193701 7.204964 6.595324 7.489583 0.000000 4.236578 2.593027 4.619927 3.921050 2.171562 1.095343 3.443876 2.186395 3.918590 3.448835 6.024217 0.000000 4.840525 2.767982 3.842539 2.523736 2.180464 3.446500 1.094213 3.927263 2.182893 3.451748 4.641700 4.340683 0.000000 6.645656 4.581780 6.759897 5.752712 3.444642 2.171712 3.928773 1.095682 3.441176 2.180862 8.113663 2.516288 5.022928 0.000000 7.039238 4.675074 6.245524 4.897924 3.441768 3.919489 2.169119 3.439214 1.096110 2.179978 7.137918 5.014688 2.510185 4.347727 0.000000 7.750554 5.350476 7.389786 6.120642 3.934507 3.443193 3.446949 2.182876 2.184332 1.095354 8.558110 4.356970 4.356273 2.516450 2.513125 0.000000 2.772256 3.962483 2.123007 3.010876 5.171752 6.271574 5.632916 7.526430 7.002788 7.850481 1.106223 6.294145 5.128934 8.399948 7.557400 8.910273 0.000000 2.697820 4.270994 2.093199 3.294801 5.567518 6.673707 6.063144 7.973468 7.469231 8.327228 1.101280 6.648126 5.530374 8.843949 8.028487 9.404195 1.800071 0.000000 3.365153 3.860428 2.073422 2.571950 4.873925 6.183981 4.984625 7.322050 6.343573 7.398212 1.100560 6.443047 4.237656 8.307768 6.731896 8.425153 1.807045 1.803425 0.000000 1.060057 1.655316 1.873614 2.168553 2.976885 3.526695 4.167913 4.934631 5.405416 5.729876 3.197706 3.176888 4.344795 5.596902 6.327034 6.811241 3.515638 3.622467 3.936170 0.000000 3.4417920 0.5196086 0.4539027 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3322 LenP2D= 11713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 9.88D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -510.622851799851 -510.617628600208 0.005223199643 -510.754533999816 -0.136905399609 -510.756446410539 -0.001912410723 -510.816805832085 -0.060359421545 -510.821571950910 -0.004766118826 -510.821956995583 -0.000385044673 -510.822002126412 -0.000045130829 -510.822008871463 -0.000006745051 -510.822010395678 -0.000001524215 -510.822010343094 0.000000052585 -510.822010497551 -0.000000154457 -510.822010506643 -0.000000009093 -510.822010511791 -0.000000005148 -510.822010512545 -0.000000000754 -510.822010512579 -0.000000000034 -510.822010512580 -0.000000000001 -510.822010513 17 5.093369305851e+02 -2.334236749717e+03 7.431970938364e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 4160749568 MDV= 4126595139 LenX= 4126595139 LenY= 4126578314 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.86467040e-01 -6.04339647e-01 2.04907381e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003440198 0.017674714 -0.010659358 -0.023783205 0.021986904 -0.045471986 0.005598596 -0.021168986 0.024148736 0.043435413 -0.019516049 0.035527575 -0.017771446 -0.000023226 -0.003124726 0.000183974 0.014439842 0.002446110 -0.001261776 -0.013826929 -0.004730897 -0.003694406 0.007342362 0.002091341 -0.004252445 -0.007283489 -0.001433648 -0.014778719 -0.000386206 0.003653392 -0.000258735 0.003674731 0.012923951 0.005218382 0.003774131 -0.000621027 0.004841722 -0.003746105 -0.002166371 -0.002563600 0.005591370 0.002278627 -0.003091766 -0.005861100 -0.000349662 -0.006562426 -0.000121599 0.001565976 0.006731713 0.004839801 0.008992075 0.004841274 -0.001853345 -0.001330332 -0.002189532 -0.002644879 0.003099545 0.005916785 -0.002891943 -0.026839322 0.045471986 0.013316563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -510.866383681667 -510.866392038103 -0.000008356436 -510.866381088892 0.000010949211 -510.866392933932 -0.000011845040 -510.866393612886 -0.000000678955 -510.866393642509 -0.000000029622 -510.866393647911 -0.000000005403 -510.866393648018 -0.000000000107 -510.866393648033 -0.000000000015 -510.866393648026 0.000000000008 -510.866393648 10 5.085107385598e+02 -2.319964032482e+03 7.364029524025e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 4160749568 MDV= 4126595139 LenX= 4126595139 LenY= 4126578314 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= 8256 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 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 -18.804236 -14.116609 -14.085494 -14.032379 -9.953369 -9.943094 -9.907781 -9.907322 -9.905399 -9.904924 -9.903716 -1.048203 -0.929695 -0.829161 -0.774110 -0.717934 -0.675903 -0.651497 -0.576585 -0.551234 -0.533692 -0.493178 -0.454129 -0.449063 -0.445243 -0.417080 -0.397058 -0.388995 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13259 0.85911 0.96959 0.94313 1.17042 0.86719 1.31661 0.37640 0.21921 0.52485 1.15968 0.83036 0.86783 0.83647 0.93663 1.01762 0.96953 0.14853 0.20571 0.36376 1.15949 0.83079 0.86724 0.66310 0.94316 0.86408 1.15242 0.05343 0.11679 0.34375 1.16011 0.82993 0.91816 0.84512 0.83372 1.07568 0.88714 -0.02863 0.19846 0.26515 1.17440 0.81411 0.77165 0.31668 0.83220 0.93859 0.80646 -0.00904 -0.12909 0.19476 1.17439 0.81411 0.75407 0.53964 0.92107 0.92134 0.77065 0.07667 0.15777 0.24119 1.17436 0.81414 0.75175 0.53925 0.92882 0.91717 0.77553 0.04748 0.14618 0.23853 1.17442 0.81418 0.75684 0.51559 0.91996 0.92343 0.76025 0.02126 0.07236 0.24111 1.17443 0.81415 0.75609 0.52508 0.91619 0.92784 0.75738 -0.01285 0.09931 0.24133 1.17441 0.81419 0.75528 0.53080 0.93701 0.90053 0.76544 0.15016 -0.01317 0.23931 1.17424 0.81444 0.74331 0.67731 0.84870 0.91597 0.93446 0.11621 0.16180 0.17865 0.51345 0.24665 0.51294 0.22798 0.51596 0.25724 0.51589 0.25943 0.51574 0.25585 0.50697 0.24571 0.50808 0.23891 0.50553 0.24411 0.43406 0.16896 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C H H H H H H H H H -0.379102 -0.336119 0.005748 0.015155 0.289280 -0.370888 -0.333203 -0.199410 -0.198950 -0.253962 -0.565092 0.239896 0.259080 0.226795 0.224676 0.228415 0.247313 0.253012 0.250368 0.396988 0.00000 2.52922223e-01 -5.07854689e-01 3.45490391e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6429 -1.2908 0.8781 1.6884 -51.9592 -59.7391 -67.6103 -7.2898 4.3174 -2.3698 7.8103 0.0305 -7.8407 -7.2898 4.3174 -2.3698 -3.9721 -1.9354 -16.3354 -14.4029 -33.6706 9.7342 6.3071 -1.4096 -6.3581 1.3255 -2241.0789 -391.5228 -112.8273 -91.8457 -3.8175 35.5984 32.0696 -61.6687 50.5087 -477.0557 -460.4136 -96.0823 -4.6171 -19.9324 13.7750 0 -510.8663936 3.708E-9 3.252E-5 5.8067511,0.0226493,-5.8294004,-5.419824,3.2099165,-1.7618916 C01 [X(C7H9N3O1)] 0.2529222 -0.5078547 0.3454904 @ -0.000049241 0.000078085 -0.000022185 0.000001065 -0.000030457 0.000008068 -0.000115535 -0.000121178 0.000077498 0.000069315 0.000052874 -0.000036684 0.000047523 0.000046262 -0.000000927 -0.000037517 -0.000016798 0.000003318 -0.000008163 0.000009437 0.000001579 0.000024655 -0.000007796 0.000003269 -0.000001080 0.000016745 -0.000000547 -0.000001193 -0.000005646 -0.000003841 0.000028092 0.000001120 -0.000007877 0.000003624 0.000002345 -0.000003981 -0.000007688 -0.000003026 0.000000329 0.000005129 0.000002789 -0.000002355 0.000000275 0.000001956 0.000003798 0.000006143 0.000002417 0.000004600 -0.000000835 -0.000009256 -0.000006770 -0.000007849 0.000001713 0.000000387 0.000006593 -0.000008408 -0.000000729 0.000036687 -0.000013178 -0.000016949 142.0944 AuxInfo=1/0/N:11,10,8,9,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2NN2C3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2s3;s2;s5;s5;s6;s7;s8s9;s3;s6;s7;s8;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000079829 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H9N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.0944 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2NN2C3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2s3;s2;s5;s5;s6;s7;s8s9;s3;s6;s7;s8;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3073.inp" -scrdir="/scratch/" chk=000079829-Freq.chk nprocshared=8 mem=31GB #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 000079829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000040 0.019185 0.005049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.395282e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.1839425702 128 300 128 40 40 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 0 142.0944 AuxInfo=1/0/N:11,10,8,9,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2NN2C3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2s3;s2;s5;s5;s6;s7;s8s9;s3;s6;s7;s8;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.432452 0.000000 1.438893 2.181189 0.000000 2.378136 1.334221 1.351516 0.000000 3.841777 1.418655 3.500568 2.342512 0.000000 4.548592 2.410692 4.588258 3.615971 1.420827 0.000000 4.872661 2.513138 4.156766 2.817990 1.424346 2.458326 0.000000 5.948906 3.715910 5.889483 4.794526 2.454435 1.410107 2.833095 0.000000 6.195406 3.778016 5.557768 4.223837 2.449953 2.823382 1.408557 2.445868 0.000000 6.659176 4.255334 6.301592 5.045189 2.839155 2.450163 2.456118 1.414848 1.417035 0.000000 2.453237 3.547672 1.456986 2.460653 4.774987 5.948539 5.193702 7.204965 6.595324 7.489583 0.000000 4.236578 2.593027 4.619927 3.921049 2.171562 1.095343 3.443877 2.186396 3.918591 3.448835 6.024217 0.000000 4.840525 2.767982 3.842538 2.523736 2.180465 3.446501 1.094213 3.927263 2.182893 3.451748 4.641700 4.340684 0.000000 6.645656 4.581780 6.759897 5.752713 3.444642 2.171712 3.928774 1.095683 3.441177 2.180863 8.113664 2.516288 5.022928 0.000000 7.039238 4.675075 6.245524 4.897924 3.441768 3.919490 2.169120 3.439214 1.096110 2.179978 7.137919 5.014689 2.510185 4.347727 0.000000 7.750555 5.350476 7.389786 6.120642 3.934507 3.443193 3.446950 2.182875 2.184333 1.095354 8.558111 4.356971 4.356274 2.516450 2.513125 0.000000 2.772256 3.962483 2.123007 3.010876 5.171752 6.271574 5.632916 7.526431 7.002788 7.850481 1.106222 6.294145 5.128934 8.399949 7.557401 8.910274 0.000000 2.697820 4.270993 2.093199 3.294801 5.567518 6.673707 6.063144 7.973468 7.469231 8.327227 1.101280 6.648125 5.530374 8.843949 8.028488 9.404196 1.800070 0.000000 3.365153 3.860428 2.073423 2.571950 4.873925 6.183981 4.984625 7.322050 6.343573 7.398212 1.100560 6.443048 4.237656 8.307769 6.731897 8.425153 1.807045 1.803425 0.000000 1.060057 1.655316 1.873613 2.168552 2.976885 3.526695 4.167913 4.934632 5.405416 5.729875 3.197706 3.176888 4.344795 5.596903 6.327034 6.811242 3.515637 3.622466 3.936170 0.000000 C7H9N3O 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 0 142.0944 AuxInfo=1/0/N:11,10,8,9,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2NN2C3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2s3;s2;s5;s5;s6;s7;s8s9;s3;s6;s7;s8;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 3.4417916 0.5196087 0.4539027 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= 3570 NPrTT= 18403 LenC2= 3322 LenP2D= 11713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 9.88D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -510.627112841237 -510.446360330998 0.180752510239 -510.809121261074 -0.362760930076 -510.847858442638 -0.038737181564 -510.849673543527 -0.001815100889 -510.863411609790 -0.013738066263 -510.866227547411 -0.002815937621 -510.866365892377 -0.000138344966 -510.866385823710 -0.000019931334 -510.866387602780 -0.000001779069 -510.866375673282 0.000011929498 -510.866375722556 -0.000000049274 -510.866375667649 0.000000054907 -510.866375768354 -0.000000100706 -510.866375786165 -0.000000017811 -510.866375786965 -0.000000000800 -510.866375786966 -0.000000000001 -510.866375786978 -0.000000000012 -510.866375787 18 5.085108588253e+02 -2.319964139666e+03 7.364029624836e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227922. IVT= 69746 IEndB= 69746 NGot= 4160749568 MDV= 4126594927 LenX= 4126594927 LenY= 4126578102 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= 8256 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164212. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.59D-15 1.59D-09 XBig12= 9.46D+02 2.80D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 3.76D+02 3.62D+00. 60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 7.95D-01 1.12D-01. 60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 2.57D-04 2.15D-03. 43 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 3.14D-08 2.26D-05. 6 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 4.91D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 5.36D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.431 -0.125 102.090 -1.378 1.273 44.618 476.036 2.280 217.970 -13.280 4.163 65.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT388.200S 2017-06-12T04:38:19.000+02:00 -18.80423 -14.11661 -14.08550 -14.03238 -9.95337 -9.94309 -9.90777 -9.90732 -9.90540 -9.90492 -9.90371 -1.04821 -0.92970 -0.82916 -0.77410 -0.71793 -0.67590 -0.65150 -0.57659 -0.55123 -0.53369 -0.49317 -0.45413 -0.44906 -0.44524 -0.41708 -0.39706 -0.38900 -0.38352 -0.37497 -0.37373 -0.33220 -0.32386 -0.30593 -0.30256 -0.29302 -0.24077 -0.22815 -0.22673 -0.18239 -0.09011 -0.03675 -0.01066 0.01273 0.07888 0.10060 0.10471 0.10715 0.12263 0.13089 0.13501 0.14144 0.15406 0.16163 0.16345 0.18554 0.20743 0.21147 0.22081 0.22373 0.23414 0.27310 0.27775 0.28296 0.28976 0.33197 0.33319 0.33697 0.34013 0.35242 0.37108 0.37897 0.38739 0.40114 0.40691 0.41480 0.43802 0.45231 0.46407 0.47354 0.47842 0.50337 0.50996 0.52837 0.57111 0.59091 0.60238 0.61648 0.62949 0.64856 0.65688 0.67652 0.69346 0.70872 0.73384 0.80004 0.87493 0.87593 0.90642 0.93176 0.95569 0.96182 0.99788 1.00793 1.04156 1.04582 1.08776 1.11447 1.13882 1.16747 1.23411 1.26144 1.29106 1.41942 1.47504 1.48138 1.64110 22.27438 22.50132 22.54268 22.55600 22.63308 22.66953 22.76765 31.29913 31.46719 31.54315 41.47714 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 N N N C C C C C C C H H H H H H H H H -0.379111 -0.336092 0.005759 0.015141 0.289308 -0.370889 -0.333161 -0.199415 -0.198939 -0.253994 -0.565072 0.239906 0.259049 0.226785 0.224657 0.228425 0.247310 0.252992 0.250366 0.396976 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N C C C C C C C 0.017865 -0.336092 0.005759 0.015141 0.289308 -0.130983 -0.074112 0.027370 0.025718 -0.025569 0.185596 0.00000 2.90603248e-01 -5.63255163e-01 1.99005592e-01 2.09431261e+02 -1.24689106e-01 1.02090144e+02 -1.37754250e+00 1.27290676e+00 4.46176025e+01 -11.0712 -7.5659 -0.0011 -0.0004 -0.0002 5.8614 45.2958 73.2094 102.1904 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 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