Gaussian 09 GINC-KIMIK2024 CBGUSER 000289988 EM64L-G09RevD.01 12-Apr-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 178.08189999999996 0 1 AuxInfo=1/0/N:11,13,10,12,8,9,5,6,7,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,10.1,11.1,12.1/rA:20OO1O1O1NN2NC3C3C3CC3CHHHHHHH/rB:;;;;s1;s3s4;s7;s1s5s8;s6s8;s10;s2s5;s12;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8255.inp" -scrdir="/scratch/" chk=000289988.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 000289988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 2 3 4 5 5 5 6 7 8 8 10 11 11 11 12 13 13 13 6 9 12 7 7 9 12 14 10 8 9 10 11 15 16 17 13 18 19 20 1.4144 1.3835 1.2018 1.2158 1.2352 1.3732 1.4527 1.0457 1.3358 1.4216 1.4102 1.4609 1.4716 1.1058 1.1057 1.102 1.49 1.1021 1.1061 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 6 9 9 12 1 3 3 4 7 7 9 1 1 5 6 6 8 10 10 10 15 15 16 2 2 5 12 12 12 18 18 19 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 13 13 13 13 13 13 9 12 14 14 10 4 8 8 9 10 10 5 8 8 8 11 11 15 16 17 16 17 17 5 13 13 18 19 20 19 20 20 107.4979 124.3602 114.6328 121.007 109.3947 124.2295 119.7932 115.9773 126.4695 128.741 104.7895 120.8654 109.3871 129.7474 108.9307 125.1413 125.928 111.0739 111.0732 112.8905 105.6622 107.9051 107.903 119.32 128.0169 112.6631 112.8721 110.1811 112.8754 106.6201 107.2849 106.6203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 12 12 14 14 9 9 14 14 1 1 3 3 4 4 7 7 10 10 7 7 9 9 6 6 6 8 8 8 2 2 2 5 5 5 1 1 1 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 6 9 9 9 9 9 9 12 12 12 12 10 10 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 10 5 8 1 8 1 8 2 13 2 13 8 11 9 10 9 10 1 5 1 5 6 11 6 11 15 16 17 15 16 17 18 19 20 18 19 20 0.0022 179.9994 -0.0004 -0.0009 179.9989 179.9995 -0.0007 0.0003 179.9986 179.9999 -0.0018 -0.003 179.9972 -179.9962 0.0024 0.0033 -179.9981 179.9976 -0.0023 -0.0013 179.9988 -179.9961 0.0036 0.0027 -179.9976 121.3957 -121.3117 0.0404 -58.604 58.6886 -179.9593 119.0449 -0.0192 -119.0857 -60.9532 179.9827 60.9162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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= 3949 LenP2D= 13746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00899 0.00936 0.00994 0.01141 0.01362 0.01407 0.01476 0.01521 0.01712 0.01877 0.01974 0.02044 0.05524 0.07348 0.07534 0.07543 0.07624 0.10223 0.15133 0.15979 0.16000 0.16004 0.16036 0.16108 0.16715 0.20362 0.22666 0.24896 0.25000 0.25000 0.25134 0.27305 0.27847 0.31772 0.33026 0.33054 0.33059 0.33343 0.33454 0.33455 0.33486 0.34758 0.36033 0.37348 0.39349 0.40798 0.42296 0.46098 0.50638 0.54971 0.62264 0.68835 0.92576 1.02804 RFO step: Lambda=-4.99233109D-06. 1 2 3 0.00119925 0.00000171 0.00000000 0.00000217 0.00000166 0.00000166 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 A32 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 2.88583 2.58913 2.36297 2.43732 2.49271 2.58766 2.70354 1.96388 2.54617 2.68445 2.67353 2.73082 2.83444 2.08502 2.08502 2.08146 2.87207 2.08909 2.07691 2.08909 1.88087 2.23409 1.93774 2.11136 1.82954 2.14609 2.08962 2.04746 2.17998 2.24633 1.85688 2.15559 1.91004 2.21755 1.94746 2.08237 2.25336 1.92947 1.92949 1.91905 1.86396 1.91054 1.91051 2.13455 2.18482 1.96381 1.93864 1.90077 1.93867 1.90240 1.88032 1.90242 0.00008 3.14143 -0.00004 0.00018 -3.14155 -3.14127 0.00019 0.00007 -3.14143 3.14151 0.00001 -0.00009 3.14154 3.13888 -0.00260 0.00286 -3.13862 -3.14152 0.00020 -0.00001 -3.14148 3.14157 -0.00007 0.00007 -3.14157 2.11165 -2.11128 0.00017 -1.02989 1.03036 -3.14137 2.09510 -0.00020 -2.09555 -1.04658 3.14130 1.04595 -0.00009 0.00045 0.00049 0.00069 0.00045 -0.00007 0.00003 -0.00022 0.00020 0.00033 -0.00011 -0.00037 0.00024 -0.00003 -0.00003 -0.00001 0.00021 0.00000 -0.00008 0.00000 -0.00019 0.00023 -0.00002 -0.00020 0.00017 0.00016 -0.00008 -0.00007 -0.00024 -0.00003 0.00027 -0.00015 -0.00009 0.00024 -0.00015 0.00006 0.00009 -0.00001 -0.00002 -0.00006 0.00003 0.00003 0.00003 0.00016 -0.00005 -0.00011 -0.00013 0.00002 -0.00013 0.00007 0.00009 0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00027 0.00026 -0.00030 -0.00031 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00333 0.00154 0.00057 0.00138 0.00076 -0.00037 -0.00068 -0.00015 0.00062 -0.00016 -0.00043 -0.00060 0.00019 -0.00007 -0.00007 -0.00002 0.00070 -0.00003 -0.00018 -0.00003 0.00065 0.00080 0.00021 -0.00101 0.00049 -0.00011 -0.00035 0.00045 -0.00058 0.00000 0.00059 -0.00054 -0.00112 0.00166 -0.00060 -0.00039 0.00100 -0.00005 -0.00006 -0.00070 0.00033 0.00025 0.00025 0.00036 -0.00052 0.00016 -0.00052 -0.00034 -0.00052 0.00055 0.00031 0.00055 -0.00005 0.00010 0.00002 -0.00009 0.00001 -0.00023 -0.00014 -0.00006 -0.00008 0.00011 0.00008 0.00007 0.00004 0.00251 0.00241 -0.00276 -0.00285 -0.00006 -0.00015 0.00002 -0.00007 0.00003 0.00006 -0.00006 -0.00003 -0.00012 0.00023 0.00005 -0.00015 0.00019 0.00002 0.00013 -0.00002 -0.00016 0.00015 0.00001 -0.00014 0.00039 0.00040 0.00009 -0.00014 -0.00013 0.00005 0.00070 -0.00054 -0.00001 0.00129 -0.00018 -0.00044 0.00038 -0.00003 -0.00003 -0.00001 0.00019 0.00003 -0.00010 0.00003 -0.00063 0.00057 0.00003 -0.00061 0.00060 0.00076 -0.00022 -0.00054 -0.00060 0.00002 0.00057 -0.00032 0.00001 0.00032 -0.00055 0.00085 -0.00030 0.00003 0.00003 0.00005 -0.00003 -0.00004 -0.00004 0.00043 0.00027 -0.00070 -0.00044 0.00051 -0.00046 0.00016 0.00008 0.00016 -0.00005 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00016 -0.00018 0.00018 -0.00015 0.00005 0.00003 0.00004 0.00002 -0.00005 -0.00007 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 0.00009 -0.00016 -0.00041 0.00044 0.00019 -0.00006 -0.00294 0.00195 0.00065 0.00123 0.00063 -0.00032 0.00002 -0.00069 0.00061 0.00113 -0.00062 -0.00105 0.00058 -0.00010 -0.00010 -0.00003 0.00088 0.00000 -0.00028 0.00000 0.00002 0.00137 0.00024 -0.00162 0.00109 0.00066 -0.00056 -0.00008 -0.00118 0.00002 0.00116 -0.00086 -0.00112 0.00198 -0.00115 0.00045 0.00070 -0.00002 -0.00003 -0.00065 0.00030 0.00021 0.00021 0.00078 -0.00025 -0.00054 -0.00096 0.00017 -0.00098 0.00071 0.00040 0.00071 -0.00010 0.00013 0.00005 -0.00009 0.00001 -0.00027 -0.00017 0.00010 -0.00026 0.00029 -0.00007 0.00012 0.00007 0.00255 0.00243 -0.00280 -0.00292 -0.00007 -0.00016 0.00002 -0.00006 0.00000 0.00006 -0.00010 -0.00004 -0.00013 0.00021 0.00004 -0.00019 0.00015 -0.00002 0.00022 -0.00018 -0.00057 0.00059 0.00020 -0.00019 2.88289 2.59107 2.36362 2.43856 2.49333 2.58734 2.70356 1.96319 2.54678 2.68558 2.67291 2.72977 2.83502 2.08491 2.08492 2.08143 2.87296 2.08909 2.07663 2.08909 1.88088 2.23546 1.93798 2.10974 1.83063 2.14675 2.08906 2.04738 2.17880 2.24635 1.85803 2.15473 1.90892 2.21953 1.94631 2.08282 2.25405 1.92945 1.92946 1.91840 1.86426 1.91075 1.91072 2.13534 2.18458 1.96327 1.93768 1.90095 1.93770 1.90311 1.88072 1.90313 -0.00002 3.14156 0.00000 0.00009 -3.14155 -3.14153 0.00002 0.00017 3.14150 -3.14139 -0.00006 0.00003 -3.14157 3.14143 -0.00017 0.00006 -3.14154 -3.14159 0.00004 0.00001 -3.14154 3.14157 -0.00001 -0.00003 3.14157 2.11152 -2.11107 0.00021 -1.03008 1.03051 -3.14139 2.09533 -0.00038 -2.09611 -1.04599 3.14149 1.04575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000691 0.000166 0.004303 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.631180e-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 1 2 3 4 5 5 5 6 7 8 8 10 11 11 11 12 13 13 13 6 9 12 7 7 9 12 14 10 8 9 10 11 15 16 17 13 18 19 20 1.5271 1.3701 1.2504 1.2898 1.3191 1.3693 1.4306 1.0392 1.3474 1.4205 1.4148 1.4451 1.4999 1.1033 1.1033 1.1015 1.5198 1.1055 1.0991 1.1055 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A31 A32 6 9 9 12 1 3 3 4 7 7 9 1 1 5 6 6 8 10 10 10 15 15 16 2 2 5 12 12 12 18 18 19 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 13 13 13 13 13 13 9 12 14 14 10 4 8 8 9 10 10 5 8 8 8 11 11 15 16 17 16 17 17 5 13 13 18 19 20 19 20 20 107.7657 128.0038 111.0242 120.9719 104.8247 122.9621 119.7262 117.3109 124.9036 128.7053 106.3911 123.5064 109.4371 127.0565 111.5815 119.3108 129.1078 110.5506 110.5516 109.9532 106.7969 109.4657 109.4641 122.3009 125.1812 112.5179 111.0761 108.9063 111.0778 108.9992 107.7344 109.0004 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 9 6 6 12 12 14 14 9 9 14 14 1 1 3 3 4 4 7 7 10 10 7 7 9 9 6 6 6 8 8 8 2 2 2 5 5 1 1 1 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 6 9 9 9 9 9 9 12 12 12 12 10 10 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 10 5 8 1 8 1 8 2 13 2 13 8 11 9 10 9 10 1 5 1 5 6 11 6 11 15 16 17 15 16 17 18 19 20 18 19 0.0048 179.9907 -0.0025 0.0103 -179.9978 -179.9813 0.0106 0.0042 180.0095 -180.005 0.0004 -0.0053 -180.003 179.8446 -0.1492 0.1641 -179.8297 -179.9957 0.0115 -0.0007 -179.9935 179.9988 -0.0038 0.0041 180.0015 120.9887 -120.9675 0.0099 -59.0086 59.0353 -179.9874 120.0407 -0.0114 -120.066 -59.9649 179.983 -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 = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 0 178.08189999999996 AuxInfo=1/0/N:11,13,10,12,8,9,5,6,7,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,10.1,11.1,12.1/rA:20OO1O1O1NN2NC3C3C3CC3CHHHHHHH/rB:;;;;s1;s3s4;s7;s1s5s8;s6s8;s10;s2s5;s12;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.608184 0.000000 4.550196 6.384773 0.000000 4.141035 5.104365 2.166405 0.000000 2.397736 2.294453 4.341128 2.821585 0.000000 1.414429 4.004773 4.212800 4.507325 3.564521 0.000000 3.655453 5.236714 1.215825 1.235154 3.134431 3.657603 0.000000 2.279966 4.225865 2.283995 2.254913 2.520072 2.277017 1.421565 0.000000 1.383539 2.817540 3.604785 2.800911 1.373181 2.256450 2.528394 1.410224 0.000000 2.244975 4.757653 2.941098 3.652076 3.629620 1.335828 2.598892 1.460875 2.274792 0.000000 3.670881 6.222876 2.960970 4.432919 5.026429 2.492616 3.215056 2.612036 3.706020 1.471617 0.000000 2.902902 1.201774 5.787689 4.219574 1.452726 4.292367 4.584986 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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 1.13264 0.85883 0.98769 0.90040 1.08627 1.02332 1.24438 0.27390 0.20256 0.43227 1.13247 0.85917 0.98032 0.83289 1.32976 1.09408 0.98118 0.40382 0.18005 0.34016 1.13259 0.85893 0.98172 0.91124 0.92763 1.36960 1.05620 0.16154 0.41683 0.35459 1.13257 0.85900 0.97400 0.91982 1.14937 1.12656 1.08346 0.31330 0.30474 0.38497 1.15918 0.83105 0.82696 0.75753 0.96027 1.00164 1.14796 0.09761 0.20664 0.46726 1.16026 0.82968 0.93757 0.81688 0.71660 1.10532 0.93960 -0.01310 0.24783 0.28891 1.15945 0.83059 0.89921 0.53858 0.98102 1.01720 1.00199 0.02667 0.16569 0.28884 1.17410 0.81405 0.74219 0.41136 0.88208 0.82859 0.95227 0.03897 0.01272 0.26401 1.17438 0.81407 0.78433 0.19691 0.92423 0.78104 0.83009 -0.02820 -0.01516 0.15939 1.17441 0.81395 0.78108 0.29038 0.93952 0.85447 0.78084 -0.12498 0.06592 0.20678 1.17413 0.81437 0.72530 0.70950 0.85553 0.96122 0.94231 0.12147 0.23152 0.21116 1.17456 0.81408 0.80096 0.21897 0.85033 0.90463 0.73429 0.07356 0.03286 0.14607 1.17413 0.81431 0.72370 0.72538 0.91689 0.91104 0.93679 0.20405 0.19790 0.20648 0.46427 0.15896 0.50211 0.24262 0.50212 0.24264 0.50486 0.24317 0.50333 0.24098 0.50135 0.22823 0.50334 0.24099 -1.4504 -2.5323 -0.0035 2.9183 -66.3604 -89.3535 -72.1558 19.0175 0.0260 -0.0419 9.5962 -13.3969 3.8008 19.0175 0.0260 -0.0419 -20.3797 -5.9507 -0.0323 -10.8807 -10.6860 -0.0077 1.4479 -2.8813 0.0034 -0.0140 -2148.5938 -1016.3593 -77.9574 129.4168 0.9306 -24.0512 -0.8429 0.6545 -0.5897 -552.6554 -382.8458 -159.5360 -0.4034 0.3321 -25.2626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:11,13,10,12,8,9,5,6,7,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,10.1,11.1,12.1/rA:20OO1O1O1NN2NC3C3C3CC3CHHHHHHH/rB:;;;;s1;s3s4;s7;s1s5s8;s6s8;s10;s2s5;s12;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.834339 0.000000 4.606954 6.526975 0.000000 4.172864 5.084426 2.292340 0.000000 2.413216 2.349940 4.337499 2.734747 0.000000 1.527117 4.350630 4.269138 4.626557 3.668507 0.000000 3.638459 5.283361 1.289775 1.319083 3.053618 3.685058 0.000000 2.273508 4.356528 2.344884 2.340391 2.492279 2.309989 1.420549 0.000000 1.370106 2.942035 3.665319 2.835322 1.369329 2.342245 2.513856 1.414769 0.000000 2.280445 4.981594 2.963736 3.724277 3.627195 1.347375 2.583320 1.445085 2.289914 0.000000 3.723489 6.475793 3.029706 4.583481 5.060128 2.458433 3.279965 2.659416 3.760689 1.499922 0.000000 3.006579 1.250431 5.768126 4.054808 1.430650 4.494152 4.483481 3.836423 2.516789 4.784922 6.271322 0.000000 4.490969 2.462400 6.497572 4.431497 2.453995 5.941053 5.223437 4.928054 3.784278 6.069406 7.513670 1.519835 0.000000 3.271872 3.275790 3.899410 1.921864 1.039241 4.316453 2.631037 2.599579 1.994033 3.962394 5.258359 2.158017 2.598635 0.000000 4.329381 6.977294 2.828619 4.592721 5.410390 3.191235 3.307719 2.994129 4.198492 2.151513 1.103344 6.677630 7.834558 5.486077 0.000000 4.329305 6.977215 2.827127 4.591671 5.410529 3.191127 3.308006 2.994300 4.198551 2.151527 1.103347 6.677693 7.834764 5.486387 1.771534 0.000000 4.021284 6.853959 4.130033 5.613243 5.754950 2.539237 4.330807 3.524264 4.397779 2.142556 1.101459 6.836970 8.180497 6.096244 1.800153 1.800137 0.000000 4.908504 3.181562 6.392647 4.256402 2.742909 6.280289 5.163818 5.051139 4.061306 6.272616 7.660769 2.177254 1.105500 2.626820 8.027206 7.827925 8.391683 0.000000 5.115148 2.596466 7.560840 5.526893 3.383928 6.623328 6.278822 5.875477 4.631394 6.915703 8.391857 2.144830 1.099054 3.671295 8.753188 8.753398 8.981065 1.794757 0.000000 4.908221 3.181707 6.393141 4.257619 2.742660 6.279915 5.163502 5.050782 4.061019 6.272231 7.660357 2.177274 1.105498 2.626378 7.827289 8.027063 8.391218 1.785718 1.794769 0.000000 1.3344435 0.5583003 0.3955839 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= 141 141 141 141 141 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 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= 3933 LenP2D= 13680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.53D-03 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -696.651774688350 -696.667636644453 -0.015861956103 -694.518196405084 2.149440239369 -696.767109778170 -2.248913373086 -696.979912245932 -0.212802467762 -696.989092275790 -0.009180029858 -697.013089537667 -0.023997261877 -697.018012708475 -0.004923170808 -697.019005953326 -0.000993244851 -697.019184250305 -0.000178296979 -697.019255495829 -0.000071245524 -697.019293303885 -0.000037808057 -697.019317686041 -0.000024382155 -697.019322038074 -0.000004352034 -697.019336855130 -0.000014817056 -697.019336807799 0.000000047331 -697.019336988824 -0.000000181025 -697.019336987412 0.000000001412 -697.019337034538 -0.000000047126 -697.019337035580 -0.000000001042 -697.019337035707 -0.000000000128 -697.019337035728 -0.000000000020 -697.019337035747 -0.000000000019 -697.019337036 23 6.949583949632e+02 -3.239657365142e+03 1.043895706776e+03 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= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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. -5.70648616e-01 -9.96285277e-01 -1.36516167e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.016442577 -0.017221899 -0.000014488 -0.023991618 0.070610833 0.000133608 0.101603156 -0.011282391 -0.000088190 -0.066395826 -0.072984067 -0.000071172 -0.002254752 -0.012422360 -0.000018565 0.035739546 0.040618113 0.000036990 -0.035907912 0.065910727 0.000129499 -0.006259328 0.028283384 0.000045674 -0.004536926 -0.017730444 -0.000025540 -0.017099860 -0.024825343 -0.000019188 0.019701096 0.007035270 0.000003863 0.032963088 -0.059327853 -0.000121111 -0.022366063 -0.010133477 0.000001501 0.000760400 0.012590028 0.000020115 -0.001361947 -0.000117822 -0.000613151 -0.001354030 -0.000124424 0.000608316 -0.003819912 0.001022610 0.000002043 0.003478669 -0.000733988 -0.002022554 0.004060642 0.001575588 -0.000001940 0.003484154 -0.000742484 0.002014289 0.101603156 0.026769250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.045192058342 -697.045277059817 -0.000085001475 -697.045269550472 0.000007509345 -697.045278268130 -0.000008717659 -697.045278261119 0.000000007011 -697.045278878351 -0.000000617232 -697.045278904061 -0.000000025710 -697.045278905770 -0.000000001709 -697.045278905875 -0.000000000105 -697.045278905885 -0.000000000009 -697.045278905879 0.000000000006 -697.045278906 11 6.941567144448e+02 -3.215859767654e+03 1.032510002829e+03 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= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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. (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 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 -18.880525 -18.817275 -18.815299 -18.783311 -14.234313 -14.091080 -14.084107 -10.066784 -10.052023 -9.998708 -9.994436 -9.932093 -9.926865 -1.124372 -1.074001 -0.998602 -0.967748 -0.913996 -0.855281 -0.796508 -0.722592 -0.693779 -0.674300 -0.617233 -0.586251 -0.538817 -0.512567 -0.505651 -0.495247 -0.460272 -0.457046 -0.455474 -0.429741 -0.417522 -0.400632 -0.395606 -0.382887 -0.378380 -0.363026 -0.361443 -0.320340 -0.298951 -0.296694 -0.283667 -0.277219 -0.260699 -0.249642 -0.242833 -0.150633 -0.097292 -0.053463 -0.051665 0.003285 0.032095 0.056310 0.078638 0.082101 0.095997 0.107115 0.116079 0.128632 0.135184 0.149623 0.153339 0.159463 0.163880 0.172189 0.205902 0.215107 0.222336 0.229088 0.243535 0.246601 0.250791 0.259535 0.272703 0.293907 0.297609 0.310660 0.334628 0.356343 0.362770 0.369278 0.388584 0.390678 0.427337 0.448027 0.458301 0.482378 0.491279 0.504453 0.523350 0.524604 0.528066 0.561617 0.573911 0.580396 0.617352 0.625384 0.649303 0.686220 0.715064 0.717725 0.730429 0.737647 0.745589 0.791475 0.816285 0.848007 0.870262 0.876632 0.881852 0.910579 0.969221 1.025056 1.028441 1.050741 1.057308 1.064038 1.081947 1.125881 1.146159 1.223392 1.239723 1.322175 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2.485258 2.821589 2.498471 2.163546 2.113031 1.951953 1.968848 2.310669 2.346035 2.276059 2.653574 2.587612 2.310850 2.375998 2.580021 2.594220 2.616693 2.672981 2.438583 2.487379 2.478630 2.924028 3.093770 2.790083 2.873010 2.523187 2.665885 2.742338 2.527208 2.816140 2.809473 3.027782 2.948582 2.654742 2.778546 4.041508 3.961995 3.837964 4.902302 5.102941 5.224778 5.351207 57.411185 57.405297 57.413676 57.387644 57.392241 57.387962 80.066500 80.065404 80.073222 105.852110 105.842802 105.846692 105.838702 6.941567144448D+02 PT810.400S 2018-04-12T21:34:15.000+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 O N N N C C C C C C H H H H H H H -0.142267 -0.133916 -0.170888 -0.247786 -0.456120 -0.029531 0.090766 -0.120348 0.378921 0.217627 -0.746503 0.249692 -0.810663 0.376770 0.255266 0.255242 0.251973 0.255684 0.270412 0.255667 0.00000 -14.09108 -14.08411 -10.06678 -10.05202 -9.99871 -9.99444 -9.93209 -9.92687 -1.12437 -1.07400 -0.99860 -0.96775 -0.91400 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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 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 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 1.13270 0.85884 0.98953 0.90750 1.06560 1.02573 1.23336 0.31012 0.20815 0.43415 1.13257 0.85911 0.98326 0.85531 1.30910 1.07875 0.97634 0.41031 0.21427 0.35242 1.13276 0.85882 0.99163 0.93623 0.87930 1.35212 1.05397 0.18293 0.43400 0.37330 1.13273 0.85890 0.98263 0.94510 1.08906 1.11028 1.09431 0.30628 0.34250 0.41349 1.15917 0.83104 0.82951 0.74639 0.96518 1.01872 1.13710 0.08044 0.20004 0.45755 1.16055 0.82939 0.95856 0.86820 0.65690 1.06652 0.94452 0.01871 0.23319 0.30043 1.15962 0.83054 0.89066 0.63135 0.95233 0.98964 0.98143 0.02517 0.16103 0.30739 1.17412 0.81406 0.74536 0.39828 0.88689 0.81931 0.95354 0.03168 -0.02269 0.25625 1.17438 0.81407 0.78727 0.17751 0.92451 0.79520 0.81435 -0.02897 -0.00926 0.15333 1.17444 0.81393 0.78199 0.31926 0.93754 0.85945 0.76432 -0.11690 0.04318 0.20531 1.17416 0.81436 0.72719 0.71239 0.83679 0.96195 0.94673 0.11748 0.22004 0.21255 1.17462 0.81412 0.79962 0.24970 0.83532 0.90002 0.71969 0.08928 0.02945 0.15744 1.17417 0.81431 0.72482 0.72841 0.92079 0.89380 0.93325 0.21096 0.18149 0.20179 0.46236 0.15828 0.50249 0.24025 0.50248 0.24018 0.50510 0.24480 0.50261 0.24684 0.50387 0.22411 0.50262 0.24689 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 O N N N C C C C C C H H H H H H H -0.165665 -0.171419 -0.195067 -0.275285 -0.425124 -0.036969 0.070832 -0.056812 0.397599 0.217470 -0.723639 0.230744 -0.783790 0.379366 0.257251 0.257342 0.250099 0.250550 0.272027 0.250490 0.00000 -2.14213151e-01 -8.14713783e-01 2.56967120e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5445 -2.0708 0.0065 2.1412 -68.4205 -90.5634 -72.5045 19.7910 0.0319 -0.0561 8.7423 -13.4006 4.6583 19.7910 0.0319 -0.0561 6.4450 -6.5753 0.0190 -7.2191 -14.3866 0.0298 3.6240 -3.8299 0.0682 -0.0334 -2211.0874 -1059.6010 -78.3868 123.4155 0.9438 -42.8181 -1.0254 0.6582 -0.7045 -568.5531 -388.9600 -166.7046 -0.4557 0.3646 -29.8756 0 -697.0452789 7.529E-9 3.003E-4 6.4996678,-9.9630138,3.4633459,14.7141122,0.0237374,-0.0417277 C01 [X(C6H7N3O4)] -0.2142132 -0.8147138 0.0025697 @ -0.000079527 0.000590096 -0.000002409 -0.000223620 0.000443414 -0.000006295 0.000698282 -0.000042093 0.000248474 -0.000383906 -0.000255575 0.000271303 0.000096848 0.000106671 0.000018294 -0.000276137 -0.000069640 -0.000024077 -0.000290579 -0.000035631 -0.000722844 -0.000002182 0.001089663 0.000174752 0.000223182 -0.001016680 0.000034034 -0.000035739 -0.000511969 0.000037110 0.000346298 -0.000011843 -0.000001086 0.000345000 -0.000364069 0.000014613 -0.000423228 -0.000233490 -0.000005141 -0.000143284 0.000183905 -0.000041032 -0.000029771 0.000015899 -0.000014337 -0.000036208 0.000013559 0.000016276 -0.000045966 0.000001566 0.000001919 0.000088977 0.000049175 -0.000017524 0.000083487 -0.000002411 -0.000000035 0.000088074 0.000049453 0.000018005 178.08189999999996 AuxInfo=1/0/N:11,13,10,12,8,9,5,6,7,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,10.1,11.1,12.1/rA:20OO1O1O1NN2NC3C3C3CC3CHHHHHHH/rB:;;;;s1;s3s4;s7;s1s5s8;s6s8;s10;s2s5;s12;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000289988 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H7N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.08189999999996 0 1 AuxInfo=1/0/N:11,13,10,12,8,9,5,6,7,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,10.1,11.1,12.1/rA:20OO1O1O1NN2NC3C3C3CC3CHHHHHHH/rB:;;;;s1;s3s4;s7;s1s5s8;s6s8;s10;s2s5;s12;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23522.inp" -scrdir="/scratch/" chk=000289988-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 000289988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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| 0.001152 0.000309 0.003977 0.001221 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.291013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.1477460748 144 340 144 48 48 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 0 178.08189999999996 AuxInfo=1/0/N:11,13,10,12,8,9,5,6,7,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,10.1,11.1,12.1/rA:20OO1O1O1NN2NC3C3C3CC3CHHHHHHH/rB:;;;;s1;s3s4;s7;s1s5s8;s6s8;s10;s2s5;s12;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.834339 0.000000 4.606953 6.526975 0.000000 4.172864 5.084426 2.292340 0.000000 2.413215 2.349941 4.337498 2.734747 0.000000 1.527117 4.350629 4.269137 4.626557 3.668507 0.000000 3.638458 5.283362 1.289774 1.319085 3.053618 3.685058 0.000000 2.273508 4.356528 2.344883 2.340391 2.492279 2.309990 1.420549 0.000000 1.370106 2.942035 3.665318 2.835322 1.369329 2.342245 2.513856 1.414769 0.000000 2.280445 4.981594 2.963736 3.724277 3.627195 1.347376 2.583320 1.445085 2.289914 0.000000 3.723490 6.475794 3.029706 4.583481 5.060128 2.458433 3.279964 2.659416 3.760689 1.499922 0.000000 3.006579 1.250431 5.768126 4.054808 1.430651 4.494152 4.483482 3.836424 2.516790 4.784922 6.271323 0.000000 4.490968 2.462401 6.497572 4.431496 2.453995 5.941053 5.223437 4.928055 3.784278 6.069407 7.513671 1.519835 0.000000 3.271871 3.275790 3.899410 1.921864 1.039240 4.316452 2.631038 2.599579 1.994033 3.962394 5.258359 2.158017 2.598636 0.000000 4.329381 6.977294 2.828618 4.592722 5.410390 3.191235 3.307718 2.994128 4.198492 2.151513 1.103344 6.677630 7.834558 5.486076 0.000000 4.329305 6.977215 2.827127 4.591672 5.410529 3.191128 3.308006 2.994300 4.198551 2.151528 1.103347 6.677694 7.834764 5.486388 1.771534 0.000000 4.021284 6.853960 4.130033 5.613244 5.754950 2.539238 4.330807 3.524264 4.397779 2.142556 1.101459 6.836970 8.180498 6.096244 1.800153 1.800138 0.000000 4.908503 3.181562 6.392647 4.256401 2.742909 6.280288 5.163819 5.051139 4.061306 6.272616 7.660770 2.177254 1.105500 2.626820 8.027206 7.827926 8.391683 0.000000 5.115147 2.596466 7.560840 5.526893 3.383928 6.623328 6.278822 5.875477 4.631394 6.915703 8.391856 2.144830 1.099054 3.671294 8.753188 8.753398 8.981065 1.794757 0.000000 4.908222 3.181708 6.393142 4.257619 2.742661 6.279915 5.163503 5.050782 4.061019 6.272231 7.660357 2.177274 1.105499 2.626379 7.827289 8.027064 8.391219 1.785718 1.794768 0.000000 C6H7N3O4 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 0 178.08189999999996 AuxInfo=1/0/N:11,13,10,12,8,9,5,6,7,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,10.1,11.1,12.1/rA:20OO1O1O1NN2NC3C3C3CC3CHHHHHHH/rB:;;;;s1;s3s4;s7;s1s5s8;s6s8;s10;s2s5;s12;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.3344435 0.5583002 0.3955839 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= 3933 LenP2D= 13680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.53D-03 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -696.651633561787 -696.675918208297 -0.024284646510 -696.422168556022 0.253749652276 -694.628230908320 1.793937647702 -694.628228998600 0.000001909720 -693.163785263732 1.464443734868 -694.968252689723 -1.804467425990 -680.744835796254 14.223416893468 -694.236204705013 -13.491368908759 -696.332367973031 -2.096163268018 -696.358512773672 -0.026144800641 -696.929650173016 -0.571137399344 -696.987124755620 -0.057474582604 -697.038976741705 -0.051851986085 -697.044513341886 -0.005536600181 -697.045113486535 -0.000600144649 -697.045274365532 -0.000160878997 -697.045281491943 -0.000007126411 -697.045283516514 -0.000002024571 -697.045284375160 -0.000000858646 -697.045285504832 -0.000001129672 -697.045285941487 -0.000000436655 -697.045286084003 -0.000000142516 -697.045286100877 -0.000000016874 -697.045286104490 -0.000000003613 -697.045286104758 -0.000000000267 -697.045286104784 -0.000000000026 -697.045286104800 -0.000000000017 -697.045286105 28 6.941566941895e+02 -3.215859664550e+03 1.032509938181e+03 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=56032398. 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= 7.31D-15 1.59D-09 XBig12= 4.93D+02 1.38D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 6.76D+02 9.03D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 1.36D+00 1.60D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 1.12D-03 3.88D-03. 50 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 2.73D-07 5.66D-05. 14 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 3.74D-11 1.39D-06. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 6.95D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.888 -3.357 116.559 -0.001 -0.003 50.277 350.615 -40.839 293.306 -0.014 -0.018 76.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT674.600S 2018-04-12T21:37:05.000+02:00 -18.88052 -18.81727 -18.81530 -18.78331 -14.23432 -14.09109 -14.08411 -10.06679 -10.05202 -9.99872 -9.99444 -9.93209 -9.92686 -1.12437 -1.07400 -0.99860 -0.96775 -0.91400 -0.85528 -0.79651 -0.72259 -0.69378 -0.67430 -0.61723 -0.58625 -0.53882 -0.51257 -0.50565 -0.49525 -0.46027 -0.45705 -0.45548 -0.42974 -0.41752 -0.40063 -0.39560 -0.38289 -0.37838 -0.36303 -0.36144 -0.32034 -0.29895 -0.29669 -0.28367 -0.27721 -0.26069 -0.24965 -0.24283 -0.15063 -0.09729 -0.05346 -0.05166 0.00328 0.03209 0.05632 0.07864 0.08210 0.09600 0.10712 0.11608 0.12864 0.13519 0.14963 0.15334 0.15946 0.16390 0.17220 0.20590 0.21512 0.22235 0.22910 0.24353 0.24661 0.25080 0.25954 0.27272 0.29391 0.29762 0.31067 0.33462 0.35638 0.36278 0.36929 0.38857 0.39069 0.42733 0.44801 0.45827 0.48239 0.49127 0.50445 0.52334 0.52460 0.52806 0.56159 0.57392 0.58037 0.61733 0.62539 0.64930 0.68625 0.71505 0.71770 0.73044 0.73765 0.74558 0.79147 0.81628 0.84799 0.87025 0.87664 0.88186 0.91058 0.96919 1.02506 1.02845 1.05080 1.05732 1.06406 1.08195 1.12589 1.14617 1.22339 1.23973 1.32220 1.35894 1.39159 1.54077 1.61547 1.69240 1.73086 22.27446 22.37336 22.50474 22.57974 22.60047 22.64661 31.31768 31.43709 31.44881 41.43149 41.45126 41.49682 41.53603 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 O N N N C C C C C C H H H H H H H -0.165648 -0.171477 -0.195047 -0.275288 -0.425166 -0.036975 0.070799 -0.056876 0.397515 0.217601 -0.723597 0.230892 -0.783800 0.379375 0.257233 0.257325 0.250074 0.250546 0.272029 0.250486 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 O N N N C C C C C C -0.165648 -0.171477 -0.195047 -0.275288 -0.045791 -0.036975 0.070799 -0.056876 0.397515 0.217601 0.041034 0.230892 -0.010739 0.00000 2.84398014e-01 7.93018056e-01 3.91243496e-03 1.63888300e+02 -3.35706202e+00 1.16559392e+02 -1.30717389e-03 -3.28238905e-03 5.02771577e+01 -8.9934 -5.0138 -2.2299 -0.0008 0.0007 0.0010 40.5404 57.5708 71.5654 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 40.4870 57.5530 71.5201 100.9044 108.0446 147.6372 177.7518 197.3608 248.3505 251.6045 321.2560 345.2275 356.9282 439.4446 523.8036 555.3666 567.3731 587.6818 647.6602 654.0311 728.4190 728.9516 741.1440 802.5187 860.2647 876.9885 975.5117 1006.0314 1036.0157 1043.1974 1043.4797 1084.6901 1184.9703 1237.1744 1311.0518 1353.2597 1382.5155 1402.4875 1413.9147 1432.7859 1450.3643 1453.1863 1462.7300 1485.3202 1496.2996 1586.1521 1666.5291 2993.6212 3006.9974 3078.2072 3094.5325 3122.9218 3140.9739 3284.1849 1.5808 3.6748 2.2937 6.7345 5.5778 1.4043 2.5216 6.2053 6.2027 5.2114 3.6191 6.1672 6.7432 9.6609 5.9930 4.6289 3.2101 5.8053 8.0888 10.8144 12.9485 6.2975 7.7960 7.5944 1.1769 4.5800 2.1168 1.6226 1.6926 4.7249 1.4996 6.1403 2.8912 11.5870 6.9276 5.1258 1.2337 1.5283 2.6687 1.7103 1.1854 1.0432 1.0459 2.4631 2.2203 5.9565 6.8754 1.0384 1.0361 1.0978 1.0977 1.1011 1.0988 1.0782 0.0015 0.0072 0.0069 0.0404 0.0384 0.0180 0.0469 0.1424 0.2254 0.1944 0.2201 0.4331 0.5062 1.0992 0.9688 0.8412 0.6088 1.1813 1.9991 2.7255 4.0479 1.9716 2.5231 2.8817 0.5132 2.0754 1.1868 0.9676 1.0704 3.0295 0.9620 4.2565 2.3919 10.4492 7.0158 5.5307 1.3893 1.7712 3.1433 2.0686 1.4691 1.2979 1.3184 3.2016 2.9289 8.8294 11.2506 5.4830 5.5199 6.1285 6.1931 6.3273 6.3871 6.8517 5.4951 0.6170 3.8565 0.5806 8.8949 4.2293 4.4941 5.1247 0.4726 2.1913 0.6678 0.5279 0.7261 0.0589 27.4310 1.7506 1.3055 0.2762 12.6164 1.4437 3.6121 1.1095 2.2444 11.9270 105.9000 16.0683 56.6509 0.3915 10.6027 58.8034 6.8263 47.6088 162.7284 83.9648 492.8186 17.3608 60.9163 43.3785 28.7962 61.1985 58.2229 18.2543 21.9812 29.0901 28.6314 820.9607 94.8504 2.1715 2.2129 7.6361 4.6655 7.4985 6.4654 91.5576 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 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