Gaussian 09 GINC-KIMIK2027 CBGUSER 000225360 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.09049999999996 0 1 AuxInfo=1/0/N:8,9,10,7,12,6,5,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:21OOO1N2C3C3C3CCC3C3C3HHHHHHHHH/rB:;;s2;s1;s4;s5;s6;s6;s7;s2s3s5;s1s10;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28547.inp" -scrdir="/scratch/" chk=000225360.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 000225360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 2 0 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 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 R21 1 1 2 2 3 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 12 5 12 4 11 11 6 7 11 8 9 10 13 14 15 16 17 18 19 12 20 21 1.4084 1.3889 1.411 1.4151 1.1953 1.304 1.3767 1.4724 1.4984 1.4956 1.4362 1.0757 1.0993 1.0994 1.1042 1.1017 1.0964 1.1017 1.375 1.0736 1.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 5 4 2 1 1 7 4 4 8 5 5 10 6 6 6 14 14 15 6 6 6 17 17 18 7 7 12 2 2 3 1 1 10 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 11 6 7 11 11 8 9 9 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 12 20 20 3 5 5 10 21 21 105.3255 111.5044 112.3221 110.3188 114.558 135.1232 116.0364 126.1622 117.8014 106.6888 127.1154 126.1958 110.9208 110.9029 112.5163 108.168 107.0628 107.053 110.8652 113.1721 110.8661 107.5919 106.4456 107.5944 106.5912 125.5357 127.8731 125.5495 104.6398 129.8107 111.0756 113.0264 135.898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 11 4 4 2 2 1 1 11 11 1 1 7 7 4 4 4 9 9 9 4 4 4 8 8 8 5 5 13 13 7 7 20 20 1 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 5 5 12 12 4 11 11 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 7 11 10 21 6 3 5 8 9 10 13 10 13 2 3 2 3 14 15 16 14 15 16 17 18 19 17 18 19 12 20 12 20 1 21 1 21 0.0003 -179.9979 -0.0004 179.9993 -179.9178 0.0633 -179.9436 179.9961 0.0121 -0.0002 -179.9992 179.9975 -0.0016 -179.9352 0.0575 0.0672 -179.9401 120.1132 -119.6665 0.2109 -59.9015 60.3189 -179.8038 59.0144 -179.9896 -58.9897 -120.9693 0.0267 121.0266 -0.0001 -179.9998 179.999 -0.0008 0.0003 -179.9993 -179.9999 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 101 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3749 LenP2D= 12922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.83D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00787 0.00824 0.01122 0.01131 0.01149 0.01489 0.01698 0.01836 0.01920 0.02086 0.02158 0.02294 0.02953 0.06213 0.07247 0.07266 0.07356 0.07394 0.09078 0.14312 0.16000 0.16000 0.16002 0.16007 0.16013 0.16060 0.16195 0.16523 0.22250 0.22686 0.24888 0.25000 0.25128 0.26159 0.27184 0.30302 0.31873 0.32800 0.33205 0.33491 0.33512 0.33756 0.33818 0.34074 0.34249 0.36608 0.37009 0.37933 0.38096 0.40683 0.41931 0.44145 0.47488 0.49254 0.51359 0.71938 0.98545 RFO step: Lambda=-2.75436066D-06. 1 2 3 0.00159842 0.00000221 0.00000000 0.00000167 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A33 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 2.66723 2.63889 2.83311 2.70427 2.34472 2.48615 2.63283 2.77956 2.85978 2.86035 2.72235 2.05407 2.09069 2.09068 2.08112 2.08841 2.08147 2.08842 2.62530 2.05545 2.05277 1.85673 1.95269 1.89488 1.91000 2.03784 2.33534 1.99791 2.20131 2.08396 1.87005 2.18621 2.22692 1.92410 1.92410 1.93593 1.87273 1.90283 1.90285 1.92908 1.93572 1.92908 1.90381 1.86060 1.90378 1.86043 2.21942 2.20333 2.20092 1.86562 2.21664 1.92755 2.01576 2.33987 0.00015 -3.14149 -0.00008 3.14151 -3.14151 0.00174 3.13961 -3.14149 0.00007 -0.00016 3.14154 3.14149 0.00001 -3.13945 -0.00163 0.00207 3.13989 2.10929 -2.10950 -0.00009 -1.03228 1.03212 3.14153 1.02753 3.14133 -1.02808 -2.11409 -0.00029 2.11348 0.00011 -3.14149 3.14159 -0.00001 -0.00002 3.14159 3.14158 0.00000 0.00014 0.00033 -0.00055 0.00022 0.00054 0.00017 -0.00007 0.00018 -0.00002 0.00019 0.00031 0.00009 0.00006 0.00006 -0.00001 0.00005 0.00009 0.00005 -0.00003 0.00012 0.00018 0.00021 -0.00010 -0.00016 -0.00014 -0.00006 0.00020 0.00010 -0.00012 0.00003 0.00006 0.00003 -0.00009 -0.00003 -0.00003 -0.00007 -0.00001 0.00007 0.00007 0.00003 -0.00012 0.00003 0.00004 -0.00003 0.00005 0.00011 -0.00010 -0.00001 0.00001 0.00004 -0.00005 -0.00024 0.00017 0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00009 0.00014 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00013 0.00011 -0.00012 0.00011 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00026 -0.00215 0.00186 0.00073 0.00048 0.00008 -0.00080 -0.00014 0.00063 -0.00003 0.00010 0.00011 0.00012 -0.00012 -0.00001 0.00012 -0.00001 0.00006 0.00014 0.00017 0.00013 -0.00041 0.00075 -0.00016 0.00004 0.00013 0.00022 -0.00067 0.00045 0.00006 -0.00008 0.00002 -0.00005 -0.00005 -0.00050 -0.00053 0.00059 0.00056 -0.00019 -0.00060 -0.00019 0.00039 0.00024 0.00040 0.00019 -0.00006 -0.00014 -0.00078 0.00015 0.00062 -0.00023 0.00049 -0.00025 -0.00016 -0.00007 0.00010 0.00010 0.00011 -0.00140 0.00207 -0.00009 -0.00006 0.00016 0.00006 0.00005 -0.00004 -0.00184 0.00167 -0.00173 0.00178 0.00052 -0.00020 0.00014 0.00048 -0.00023 0.00010 0.00004 0.00001 -0.00003 0.00008 0.00004 0.00001 -0.00009 -0.00009 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00015 0.00048 -0.00140 -0.00039 -0.00045 -0.00015 -0.00027 0.00101 -0.00014 0.00008 0.00070 0.00012 0.00008 0.00007 0.00009 0.00017 0.00016 0.00017 -0.00012 0.00017 0.00028 0.00055 0.00024 -0.00044 -0.00029 -0.00054 0.00083 0.00054 -0.00021 -0.00033 0.00007 0.00057 -0.00064 -0.00004 -0.00004 0.00009 0.00018 -0.00010 -0.00009 0.00042 -0.00012 0.00042 -0.00020 -0.00034 -0.00020 0.00024 -0.00066 0.00041 0.00049 -0.00033 -0.00016 -0.00057 0.00011 0.00047 0.00003 0.00001 -0.00005 -0.00002 -0.00004 -0.00012 0.00008 0.00007 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00012 0.00009 -0.00015 0.00007 -0.00008 0.00009 0.00001 -0.00005 0.00012 0.00004 0.00007 0.00003 -0.00002 0.00004 -0.00001 -0.00006 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00001 0.00003 -0.00001 0.00044 0.00075 -0.00355 0.00148 0.00028 0.00033 -0.00019 0.00022 -0.00028 0.00070 0.00067 0.00023 0.00018 0.00019 -0.00003 0.00016 0.00027 0.00016 -0.00006 0.00031 0.00044 0.00068 -0.00017 0.00031 -0.00045 -0.00050 0.00096 0.00076 -0.00089 0.00013 0.00014 0.00049 -0.00062 -0.00009 -0.00010 -0.00041 -0.00035 0.00049 0.00047 0.00023 -0.00072 0.00023 0.00019 -0.00010 0.00019 0.00044 -0.00071 0.00028 -0.00028 -0.00018 0.00047 -0.00080 0.00059 0.00021 -0.00013 -0.00006 0.00004 0.00008 0.00006 -0.00152 0.00215 -0.00002 -0.00002 0.00016 0.00005 0.00007 -0.00003 -0.00196 0.00176 -0.00187 0.00184 0.00043 -0.00011 0.00014 0.00043 -0.00011 0.00014 0.00011 0.00003 -0.00005 0.00012 0.00003 -0.00005 -0.00013 -0.00010 -0.00002 0.00001 0.00005 0.00001 0.00002 -0.00002 2.66767 2.63964 2.82956 2.70574 2.34500 2.48647 2.63264 2.77977 2.85951 2.86105 2.72302 2.05430 2.09087 2.09087 2.08109 2.08857 2.08174 2.08858 2.62524 2.05576 2.05321 1.85742 1.95252 1.89520 1.90955 2.03734 2.33630 1.99867 2.20043 2.08409 1.87019 2.18669 2.22630 1.92401 1.92400 1.93552 1.87238 1.90332 1.90332 1.92932 1.93501 1.92930 1.90400 1.86051 1.90397 1.86087 2.21871 2.20361 2.20064 1.86544 2.21711 1.92675 2.01635 2.34008 0.00002 -3.14155 -0.00003 3.14158 -3.14145 0.00022 -3.14143 -3.14152 0.00005 0.00000 3.14159 3.14157 -0.00002 -3.14142 0.00012 0.00020 -3.14145 2.10972 -2.10960 0.00005 -1.03185 1.03201 -3.14152 1.02764 3.14137 -1.02813 -2.11398 -0.00025 2.11343 -0.00002 -3.14159 3.14157 0.00000 0.00003 -3.14159 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000553 0.000127 0.006138 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.109445e-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 R21 1 1 2 2 3 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 12 5 12 4 11 11 6 7 11 8 9 10 13 14 15 16 17 18 19 12 20 21 1.4114 1.3964 1.4992 1.431 1.2408 1.3156 1.3932 1.4709 1.5133 1.5136 1.4406 1.087 1.1063 1.1063 1.1013 1.1051 1.1015 1.1051 1.3892 1.0877 1.0863 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002 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 A33 5 4 2 1 1 7 4 4 8 5 5 10 6 6 6 14 14 15 6 6 6 17 17 18 7 7 12 2 2 3 1 1 10 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 11 6 7 11 11 8 9 9 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 12 20 20 3 5 5 10 21 21 106.3829 111.881 108.5688 109.4351 116.7596 133.8053 114.4719 126.126 119.4021 107.1463 125.2604 127.5933 110.2429 110.243 110.9206 107.2993 109.0241 109.0253 110.5284 110.9089 110.528 109.0801 106.6048 109.0785 106.595 127.1634 126.2416 126.1035 106.8922 127.0039 110.4408 115.4944 134.0648 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 12 12 5 5 11 4 4 2 2 1 1 11 11 1 1 7 7 4 4 4 9 9 9 4 4 4 8 8 8 5 5 13 13 7 7 20 1 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 5 5 12 12 4 11 11 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 7 11 10 21 6 3 5 8 9 10 13 10 13 2 3 2 3 14 15 16 14 15 16 17 18 19 17 18 19 12 20 12 20 1 21 1 0.0085 -179.9944 -0.0044 179.995 -179.9953 0.0997 -180.1138 -179.9944 0.004 -0.0093 179.997 179.9943 0.0005 -179.8775 -0.0936 0.1187 -180.0973 120.8533 -120.8653 -0.0052 -59.1452 59.1362 -180.0037 58.873 179.9852 -58.9049 -121.1287 -0.0165 121.0934 0.0064 -179.9943 180.0 -0.0007 -0.0011 -180.0004 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:8,9,10,7,12,6,5,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:21OOO1N2C3C3C3CCC3C3C3HHHHHHHHH/rB:;;s2;s1;s4;s5;s6;s6;s7;s2s3s5;s1s10;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585786 0.000000 2.846319 2.323342 0.000000 4.744532 1.411040 2.649217 0.000000 1.408445 2.285555 2.418768 3.578302 0.000000 5.826624 2.255935 3.947509 1.304024 4.540503 0.000000 2.285985 2.833724 3.727705 4.244555 1.376724 4.905558 0.000000 7.120595 3.642686 4.880609 2.379246 5.911036 1.498350 6.381856 0.000000 6.165226 2.724234 4.902595 2.497799 4.770740 1.495614 4.703052 2.563652 0.000000 2.278897 4.209918 4.635785 5.610606 2.256912 6.334351 1.436195 7.802829 6.118512 0.000000 2.423976 1.415076 1.195277 2.336100 1.472443 3.499397 2.633712 4.715134 4.138136 3.722087 0.000000 1.388943 4.497647 4.196380 5.800653 2.224178 6.743837 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2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85920 0.96426 0.88840 1.00011 1.20872 1.20755 0.15608 0.33468 0.44322 1.13246 0.85914 0.95913 0.92119 0.94586 1.18007 1.27132 0.17176 0.35914 0.48376 1.13249 0.85915 0.98152 0.83071 1.30586 1.08435 1.01019 0.40819 0.18820 0.34598 1.16017 0.82978 0.93363 0.78363 0.76746 1.12416 0.90207 -0.05880 0.20287 0.28167 1.17438 0.81401 0.77135 0.37245 0.78634 0.88389 0.88963 -0.05996 -0.01941 0.23035 1.17446 0.81417 0.78150 0.30488 0.90223 0.90071 0.74227 -0.05629 0.05162 0.19749 1.17435 0.81415 0.75816 0.51034 0.92122 0.93470 0.78019 0.08437 0.11386 0.23642 1.17418 0.81432 0.72767 0.71097 0.87338 0.94274 0.92689 0.14652 0.24430 0.20643 1.17416 0.81434 0.72726 0.69194 0.94552 0.87094 0.93484 0.22145 0.14037 0.22970 1.17434 0.81423 0.75631 0.47176 0.90053 0.93929 0.80590 0.02624 0.11458 0.26175 1.17448 0.81394 0.80422 0.16005 0.86603 0.86987 0.76870 0.11754 0.08790 0.14940 1.17446 0.81412 0.78030 0.44614 0.86422 0.85752 0.83017 0.09984 0.06711 0.22379 0.51358 0.20566 0.50877 0.25832 0.50872 0.25824 0.50543 0.23169 0.50494 0.24453 0.51140 0.25146 0.50494 0.24457 0.51535 0.21743 0.51709 0.20967 -0.3232 5.2725 0.0026 5.2824 -46.6103 -73.5536 -70.5539 -0.7982 0.0057 -0.0004 16.9623 -9.9810 -6.9813 -0.7982 0.0057 -0.0004 26.9200 21.2835 0.0544 9.7714 12.8887 -0.0073 0.5817 -5.6577 0.0911 0.0175 -2501.1478 -601.1716 -81.9138 3.5837 -0.0776 36.7097 -0.1795 0.1529 -0.1843 -568.9407 -537.3211 -112.1362 0.0474 0.0831 -5.8711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:8,9,10,7,12,6,5,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:21OOO1N2C3C3C3CCC3C3C3HHHHHHHHH/rB:;;s2;s1;s4;s5;s6;s6;s7;s2s3s5;s1s10;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643638 0.000000 2.865849 2.383254 0.000000 4.872717 1.499220 2.748514 0.000000 1.411438 2.331220 2.428961 3.697971 0.000000 5.917280 2.287943 4.046401 1.315611 4.618424 0.000000 2.289519 2.874225 3.756468 4.372662 1.393234 4.979875 0.000000 7.243452 3.699719 5.019234 2.381282 6.014458 1.513332 6.475674 0.000000 6.177720 2.692741 4.948446 2.523880 4.776402 1.513633 4.698251 2.613496 0.000000 2.288036 4.260069 4.668960 5.746430 2.280325 6.414753 1.440607 7.904455 6.115179 0.000000 2.454612 1.431036 1.240772 2.427889 1.470878 3.555384 2.634700 4.807595 4.123658 3.740029 0.000000 1.396442 4.564244 4.226799 5.944500 2.248124 6.842019 2.269043 8.258651 6.833250 1.389249 3.623234 0.000000 3.335265 2.736874 4.271016 4.177959 2.207060 4.503035 1.086970 6.015760 3.935876 2.273193 3.043867 3.325687 0.000000 7.877094 4.328961 5.733673 3.121728 6.625640 2.161657 6.999594 1.106343 2.894451 8.427591 5.479394 8.845718 6.470079 0.000000 7.875846 4.329064 5.733198 3.121800 6.624997 2.161657 6.998922 1.106341 2.894389 8.426362 5.479485 8.844210 6.469898 1.782113 0.000000 7.234118 3.942856 4.716899 2.457360 6.136740 2.166379 6.813364 1.101281 3.539886 8.200792 4.784461 8.374712 6.514223 1.797533 1.797545 0.000000 5.868886 2.670010 4.955780 2.868556 4.479242 2.164626 4.260719 3.348361 1.105140 5.631037 4.024503 6.417569 3.457482 3.841957 3.406256 4.193122 0.000000 7.276915 3.779850 5.977340 3.401439 5.873326 2.166636 5.730429 2.665441 1.101467 7.125567 5.208227 7.902824 4.896559 2.685443 2.685135 3.741071 1.797329 0.000000 5.871172 2.670362 4.956809 2.868735 4.480810 2.164624 4.262445 3.348145 1.105143 5.633486 4.024928 6.420270 3.458421 3.405895 3.841694 4.192998 1.772206 1.797314 0.000000 3.335851 5.142122 5.744872 6.641187 3.335245 7.183924 2.269710 8.692922 6.695978 1.087697 4.773190 2.213544 2.760788 9.169445 9.168135 9.075844 6.157120 7.637011 6.159653 0.000000 2.106154 5.581968 4.945516 6.913318 3.250789 7.868592 3.347321 9.257541 7.910826 2.282344 4.529225 1.086277 4.388342 9.856270 9.854477 9.312573 7.492751 8.984279 7.495729 2.789439 0.000000 2.4053136 0.4395421 0.3733791 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3739 LenP2D= 12843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.92D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.616619805425 -589.513279203017 0.103340602408 -589.779081825778 -0.265802622762 -589.821143893693 -0.042062067914 -589.852988244502 -0.031844350809 -589.858784732238 -0.005796487736 -589.859302350804 -0.000517618567 -589.859343110632 -0.000040759828 -589.859347055392 -0.000003944760 -589.859403103229 -0.000056047837 -589.859402805636 0.000000297593 -589.859403285989 -0.000000480353 -589.859403295976 -0.000000009986 -589.859403304797 -0.000000008821 -589.859403305906 -0.000000001110 -589.859403306041 -0.000000000135 -589.859403306040 0.000000000001 -589.859403306053 -0.000000000013 -589.859403306 18 5.878154299257e+02 -2.704823017631e+03 8.644422380327e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27165425e-01 2.07436880e+00 1.01953388e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003331415 0.003030399 0.000014388 0.011004912 0.025791977 -0.000014417 -0.003492135 -0.068823530 -0.000087297 -0.026235007 -0.024027924 0.000046888 -0.006855837 -0.020583325 -0.000035771 -0.007121766 0.002562742 0.000018310 0.004777401 0.005067960 0.000003491 -0.004855687 -0.012987853 0.000037485 0.005991687 0.011489731 -0.000029737 -0.004499901 0.003979359 0.000012167 0.016647879 0.062927498 0.000082376 0.004677874 -0.007716365 -0.000019725 -0.006823506 0.004386511 0.000014163 -0.002606252 0.004032689 0.002780694 -0.002616687 0.004007574 -0.002807348 0.003870651 0.000981837 -0.000018754 0.002678498 0.000620385 -0.002024838 -0.004789712 -0.001748774 0.000003331 0.002676653 0.000624382 0.002025655 0.007393655 0.007363061 0.000011143 0.013508695 -0.000978335 -0.000012204 0.068823530 0.014140603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -589.868335153597 -589.868484488573 -0.000149334976 -589.868483489972 0.000000998601 -589.868485238443 -0.000001748471 -589.868531393771 -0.000046155327 -589.868530302102 0.000001091669 -589.868531594523 -0.000001292421 -589.868531595432 -0.000000000909 -589.868531616766 -0.000000021334 -589.868531617998 -0.000000001232 -589.868531618038 -0.000000000040 -589.868531618046 -0.000000000008 -589.868531618049 -0.000000000003 -589.868531618 13 5.872191352824e+02 -2.687655395064e+03 8.563127315180e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.846118 -18.822622 -18.759826 -14.052619 -10.033243 -9.978210 -9.974440 -9.962987 -9.931216 -9.927968 -9.912234 -9.909048 -1.038323 -1.009726 -0.946372 -0.826364 -0.750311 -0.714688 -0.683702 -0.651926 -0.593433 -0.561240 -0.512614 -0.498000 -0.460985 -0.434513 -0.428655 -0.423885 -0.411170 -0.397176 -0.388752 -0.379053 -0.378815 -0.366114 -0.364958 -0.349539 -0.336332 -0.333175 -0.309383 -0.267971 -0.239935 -0.237754 -0.227587 -0.224521 -0.090526 -0.047242 -0.014936 -0.003684 0.044258 0.068867 0.083525 0.104744 0.107269 0.112194 0.116512 0.124559 0.134661 0.137676 0.143058 0.153478 0.157076 0.184418 0.194357 0.201194 0.221004 0.230081 0.248702 0.255864 0.259486 0.275444 0.288472 0.292761 0.294731 0.300689 0.306078 0.326938 0.342498 0.355472 0.356581 0.360922 0.370084 0.383034 0.383468 0.417619 0.423210 0.428178 0.435251 0.474614 0.509666 0.521256 0.526194 0.569018 0.587546 0.608075 0.608766 0.641477 0.660884 0.662979 0.722776 0.745542 0.759581 0.803149 0.803259 0.821762 0.859333 0.872893 0.877044 0.914573 0.946634 0.970088 1.014186 1.015601 1.062767 1.074521 1.093977 1.101360 1.122775 1.136854 1.198840 1.246800 1.299219 1.353270 1.362525 1.637392 1.690560 1.736267 22.269132 22.403928 22.415776 22.529039 22.599221 22.603343 22.623105 22.696866 31.461309 41.477494 41.495068 41.541967 29.115606 29.116109 29.116854 22.047190 15.956565 15.954997 15.956464 15.956082 15.955057 15.955526 15.955841 15.955779 2.478173 2.486916 2.728328 2.116621 1.819097 1.773402 1.668924 1.390254 1.801237 1.677389 1.737619 1.438104 1.640570 1.682697 1.869953 1.370353 1.138961 1.585575 1.438452 1.390607 1.634347 1.772801 1.013067 1.785328 1.249622 2.319640 1.819636 1.595767 2.160821 1.967963 2.499611 1.515664 1.994592 1.891067 1.757813 3.038175 2.077442 2.051746 1.288059 1.428244 1.495713 1.414334 1.241687 1.368236 1.878120 0.943260 1.745934 0.963901 1.506496 1.340785 1.033695 1.338271 1.409873 1.269362 2.306625 1.245648 1.568877 1.589781 1.302503 1.362485 1.300376 1.649629 1.506317 1.367612 1.397963 2.223277 1.379320 2.114128 1.779778 2.010072 1.475093 2.225170 1.461136 2.362665 2.032282 2.383128 3.100130 3.342644 2.172905 2.254653 2.249471 2.695436 2.034952 2.435287 2.678804 2.254982 2.601646 2.692876 2.829901 2.459118 2.536530 2.652421 2.944493 2.712864 2.881072 3.002165 2.851800 2.969014 2.492426 2.844632 2.778202 2.750175 2.576710 2.854601 2.671228 2.640649 2.722462 2.560248 3.095445 3.480813 3.384320 5.061600 5.289736 5.397447 57.409580 57.419684 57.402809 57.402840 57.389338 57.396049 57.376469 57.385923 80.066515 105.846785 105.846404 105.841610 5.872191352824D+02 PT645.400S 2017-12-10T03:10:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.194645 -0.283835 -0.146636 0.073371 0.156965 0.186968 -0.327771 -0.767392 -0.750530 -0.264920 0.187876 -0.157664 0.280764 0.232915 0.233040 0.262874 0.250529 0.237144 0.250491 0.267216 0.273241 0.00000 -9.97821 -9.97444 -9.96299 -9.93122 -9.92797 -9.91223 -9.90905 -1.03832 -1.00973 -0.94637 -0.82636 -0.75031 -0.71469 -0.68370 -0.65193 -0.59343 -0.56124 -0.51261 -0.49800 -0.46098 -0.43451 -0.42866 -0.42388 -0.41117 -0.39718 -0.38875 -0.37905 -0.37882 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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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85922 0.96379 0.88921 0.99353 1.21133 1.20738 0.15813 0.33769 0.44259 1.13257 0.85907 0.96553 0.92973 0.92860 1.15333 1.27006 0.20675 0.36643 0.49300 1.13257 0.85909 0.98353 0.85307 1.30815 1.04906 1.00733 0.42992 0.20411 0.36147 1.16039 0.82956 0.94808 0.82710 0.73390 1.08450 0.90022 -0.01546 0.19855 0.28482 1.17439 0.81404 0.77017 0.36983 0.78478 0.87929 0.88735 -0.06638 -0.01777 0.23127 1.17452 0.81414 0.78528 0.32008 0.89678 0.89680 0.72579 -0.05619 0.03579 0.20023 1.17438 0.81417 0.75797 0.51833 0.91831 0.92548 0.77575 0.08501 0.11178 0.24047 1.17420 0.81433 0.72750 0.71984 0.86176 0.94467 0.92547 0.14206 0.23957 0.20707 1.17419 0.81435 0.72727 0.69916 0.94358 0.85695 0.93565 0.21130 0.13708 0.23001 1.17437 0.81425 0.75592 0.48196 0.89648 0.93147 0.80124 0.02264 0.11117 0.26357 1.17457 0.81397 0.80280 0.20285 0.85098 0.85783 0.75663 0.10220 0.07532 0.16217 1.17449 0.81415 0.77896 0.45835 0.86258 0.84483 0.82618 0.09823 0.06118 0.22733 0.50904 0.21835 0.50542 0.26107 0.50542 0.26107 0.50584 0.23060 0.50297 0.24368 0.50972 0.26087 0.50296 0.24370 0.50946 0.23106 0.50911 0.22282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.195301 -0.305078 -0.188290 0.048329 0.173041 0.206781 -0.321645 -0.756481 -0.729519 -0.253072 0.200677 -0.146272 0.272604 0.233511 0.233509 0.263563 0.253352 0.229401 0.253342 0.259481 0.268066 0.00000 -2.73520779e-01 2.18887347e+00 -6.93720003e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6952 5.5636 -0.0018 5.6068 -44.0032 -74.4476 -70.9461 -0.5590 -0.0060 0.0024 19.1291 -11.3153 -7.8138 -0.5590 -0.0060 0.0024 23.0589 24.1075 -0.0322 8.6935 15.2944 -0.1059 0.2312 -4.9753 -0.0148 -0.0042 -2503.3043 -616.6215 -82.6582 0.0451 -0.2175 32.7271 0.0975 0.1367 0.0691 -584.6837 -551.9938 -114.3046 0.0275 0.0323 -8.4871 0 -589.8685316 3.499E-9 1.865E-4 14.2220178,-8.412645,-5.8093728,-0.4155961,-0.0044973,0.0017927 C01 [X(C8H9N1O3)] -0.2735208 2.1888735 -0.0006937 @ -0.000225237 -0.000032602 0.000035646 -0.000681903 0.000002125 0.000104848 -0.000026043 -0.000537976 0.000166199 0.000673755 0.000066063 0.000028115 -0.000181924 0.000238516 0.000102089 -0.000277410 -0.000108822 0.000001161 -0.000167417 -0.000211774 0.000024572 -0.000023053 -0.000129116 -0.000006888 0.000154593 0.000157449 0.000002408 0.000148876 -0.000201855 -0.000010076 0.000049790 0.000215795 -0.000437041 0.000354740 0.000154253 -0.000003027 -0.000017361 0.000101662 0.000001334 -0.000020761 0.000079096 0.000029451 -0.000023019 0.000077126 -0.000029457 0.000071374 0.000012626 -0.000000154 0.000049307 0.000020613 -0.000025053 -0.000119601 -0.000023523 -0.000000494 0.000050432 0.000019688 0.000025323 0.000025525 0.000122291 -0.000003375 0.000185339 -0.000021636 -0.000005582 158.09049999999996 AuxInfo=1/0/N:8,9,10,7,12,6,5,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:21OOO1N2C3C3C3CCC3C3C3HHHHHHHHH/rB:;;s2;s1;s4;s5;s6;s6;s7;s2s3s5;s1s10;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000225360 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:8,9,10,7,12,6,5,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:21OOO1N2C3C3C3CCC3C3C3HHHHHHHHH/rB:;;s2;s1;s4;s5;s6;s6;s7;s2s3s5;s1s10;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28413.inp" -scrdir="/scratch/" chk=000225360-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 000225360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 2 0 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 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| 0.000690 0.000187 0.008090 0.002260 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.152216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.2549733274 138 324 138 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 21 21 21 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 0 158.09049999999996 AuxInfo=1/0/N:8,9,10,7,12,6,5,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:21OOO1N2C3C3C3CCC3C3C3HHHHHHHHH/rB:;;s2;s1;s4;s5;s6;s6;s7;s2s3s5;s1s10;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643638 0.000000 2.865850 2.383255 0.000000 4.872718 1.499220 2.748514 0.000000 1.411438 2.331221 2.428961 3.697972 0.000000 5.917280 2.287942 4.046401 1.315611 4.618424 0.000000 2.289519 2.874226 3.756468 4.372663 1.393235 4.979875 0.000000 7.243452 3.699719 5.019234 2.381281 6.014458 1.513332 6.475673 0.000000 6.177721 2.692741 4.948446 2.523880 4.776403 1.513632 4.698251 2.613495 0.000000 2.288036 4.260070 4.668960 5.746431 2.280326 6.414753 1.440607 7.904455 6.115180 0.000000 2.454612 1.431037 1.240773 2.427890 1.470878 3.555384 2.634700 4.807595 4.123658 3.740029 0.000000 1.396441 4.564244 4.226799 5.944500 2.248124 6.842019 2.269043 8.258650 6.833249 1.389248 3.623234 0.000000 3.335265 2.736874 4.271017 4.177960 2.207061 4.503034 1.086969 6.015760 3.935876 2.273194 3.043867 3.325687 0.000000 7.877094 4.328960 5.733673 3.121727 6.625640 2.161657 6.999593 1.106343 2.894451 8.427591 5.479394 8.845718 6.470079 0.000000 7.875847 4.329064 5.733198 3.121800 6.624997 2.161658 6.998922 1.106342 2.894389 8.426363 5.479486 8.844210 6.469898 1.782114 0.000000 7.234119 3.942856 4.716900 2.457360 6.136741 2.166380 6.813364 1.101281 3.539886 8.200793 4.784462 8.374712 6.514223 1.797533 1.797545 0.000000 5.868885 2.670009 4.955779 2.868556 4.479242 2.164625 4.260718 3.348360 1.105140 5.631037 4.024503 6.417568 3.457481 3.841957 3.406256 4.193122 0.000000 7.276916 3.779850 5.977341 3.401439 5.873327 2.166637 5.730429 2.665441 1.101467 7.125568 5.208228 7.902824 4.896560 2.685443 2.685135 3.741071 1.797330 0.000000 5.871172 2.670362 4.956810 2.868736 4.480811 2.164624 4.262445 3.348145 1.105143 5.633487 4.024929 6.420269 3.458421 3.405895 3.841694 4.192998 1.772206 1.797314 0.000000 3.335850 5.142122 5.744872 6.641188 3.335245 7.183924 2.269710 8.692922 6.695979 1.087697 4.773190 2.213543 2.760789 9.169445 9.168135 9.075845 6.157120 7.637011 6.159653 0.000000 2.106154 5.581968 4.945516 6.913318 3.250789 7.868592 3.347322 9.257541 7.910826 2.282344 4.529225 1.086277 4.388342 9.856270 9.854477 9.312574 7.492751 8.984280 7.495729 2.789438 0.000000 C8H9NO3 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 0 158.09049999999996 AuxInfo=1/0/N:8,9,10,7,12,6,5,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:21OOO1N2C3C3C3CCC3C3C3HHHHHHHHH/rB:;;s2;s1;s4;s5;s6;s6;s7;s2s3s5;s1s10;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4053131 0.4395421 0.3733791 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= 4095 NPrTT= 21189 LenC2= 3739 LenP2D= 12843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.92D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.629431218773 -589.465491238625 0.163939980149 -589.767110846606 -0.301619607981 -589.809774886049 -0.042664039443 -589.859096847083 -0.049321961035 -589.867737959330 -0.008641112247 -589.868395366763 -0.000657407433 -589.868470188285 -0.000074821522 -589.868485550471 -0.000015362186 -589.868487910814 -0.000002360343 -589.868529278733 -0.000041367919 -589.868529046008 0.000000232725 -589.868529396159 -0.000000350151 -589.868529410192 -0.000000014033 -589.868529434843 -0.000000024651 -589.868529435896 -0.000000001053 -589.868529436035 -0.000000000139 -589.868529436031 0.000000000003 -589.868529436045 -0.000000000013 -589.868529436 19 5.872191534513e+02 -2.687655377604e+03 8.563127213892e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347544. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 3.10D+02 1.36D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 1.44D+02 2.36D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 7.91D-01 1.32D-01. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 3.91D-04 2.50D-03. 44 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 9.02D-08 3.21D-05. 11 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 7.23D-12 3.02D-07. 1 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 5.93D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.774 -1.621 106.430 -0.022 -0.013 52.666 272.854 1.630 242.223 -0.060 -0.066 79.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT616.800S 2017-12-10T03:13:05.000+01:00 -18.84612 -18.82262 -18.75983 -14.05262 -10.03324 -9.97821 -9.97444 -9.96299 -9.93122 -9.92797 -9.91223 -9.90905 -1.03832 -1.00973 -0.94637 -0.82636 -0.75031 -0.71469 -0.68370 -0.65193 -0.59343 -0.56124 -0.51261 -0.49800 -0.46098 -0.43451 -0.42866 -0.42388 -0.41117 -0.39718 -0.38875 -0.37905 -0.37882 -0.36611 -0.36496 -0.34954 -0.33633 -0.33318 -0.30938 -0.26797 -0.23994 -0.23775 -0.22759 -0.22452 -0.09053 -0.04724 -0.01494 -0.00368 0.04426 0.06887 0.08353 0.10474 0.10727 0.11220 0.11651 0.12456 0.13466 0.13768 0.14306 0.15348 0.15708 0.18442 0.19436 0.20120 0.22100 0.23008 0.24870 0.25586 0.25949 0.27544 0.28847 0.29276 0.29473 0.30069 0.30608 0.32694 0.34250 0.35547 0.35659 0.36092 0.37008 0.38303 0.38347 0.41762 0.42321 0.42817 0.43524 0.47462 0.50967 0.52125 0.52620 0.56902 0.58755 0.60807 0.60877 0.64148 0.66088 0.66298 0.72277 0.74554 0.75958 0.80315 0.80326 0.82176 0.85933 0.87289 0.87704 0.91457 0.94663 0.97009 1.01419 1.01560 1.06277 1.07452 1.09398 1.10136 1.12278 1.13686 1.19884 1.24680 1.29922 1.35327 1.36253 1.63740 1.69056 1.73627 22.26913 22.40393 22.41578 22.52904 22.59922 22.60334 22.62311 22.69687 31.46131 41.47749 41.49507 41.54197 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 21 O O O N C C C C C C C C H H H H H H H H H -0.195298 -0.305083 -0.188281 0.048330 0.173015 0.206783 -0.321628 -0.756472 -0.729503 -0.253065 0.200670 -0.146273 0.272599 0.233509 0.233507 0.263561 0.253349 0.229398 0.253339 0.259475 0.268068 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 N C C C C C C C C -0.195298 -0.305083 -0.188281 0.048330 0.173015 0.206783 -0.049029 -0.025895 0.006582 0.006410 0.200670 0.121795 0.00000 3.04027034e-01 2.18485453e+00 2.02525025e-04 1.72773999e+02 -1.62052607e+00 1.06429890e+02 -2.16714455e-02 -1.34117213e-02 5.26661736e+01 -10.2549 -3.2507 -0.0008 -0.0008 -0.0007 5.4906 17.2142 52.0254 63.1266 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 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|A|A|A 17.2074 51.9801 62.9742 77.5387 89.7309 178.4149 188.6144 203.7150 256.1071 305.6059 309.5230 400.3213 452.0198 487.8077 567.6451 584.3300 592.5652 711.1532 733.4590 751.8625 835.6306 836.7960 847.4858 869.7182 889.9244 896.5301 955.3957 967.7121 974.7124 1027.6552 1051.4676 1063.5852 1086.3031 1144.9483 1210.4713 1247.2055 1276.8202 1367.4437 1382.9411 1393.5463 1447.7114 1455.1015 1459.3075 1462.5689 1466.9796 1544.9927 1604.1969 1686.4003 2980.7579 2993.7908 3061.1413 3076.8659 3111.9471 3117.1159 3228.4586 3248.6739 3271.6306 3.1847 2.5193 1.3602 4.2848 5.3507 3.7700 4.6634 1.2351 4.5074 3.8118 6.2750 2.8839 6.7885 3.1365 6.1361 5.9677 3.0780 6.8786 8.5231 1.2476 5.8181 1.3336 5.4696 6.7249 5.0171 1.3939 1.2517 2.3957 1.7590 1.6422 2.5322 1.8426 1.6753 1.7865 1.5745 8.0426 4.4597 2.6314 1.2213 1.2245 1.1278 5.2791 1.0463 1.0489 1.0739 6.2631 5.9459 12.3940 1.0369 1.0365 1.0977 1.0967 1.1008 1.0991 1.0917 1.0995 1.1085 0.0006 0.0040 0.0032 0.0152 0.0254 0.0707 0.0977 0.0302 0.1742 0.2098 0.3542 0.2723 0.8172 0.4397 1.1649 1.2005 0.6368 2.0496 2.7015 0.4155 2.3936 0.5502 2.3146 2.9970 2.3410 0.6601 0.6731 1.3218 0.9846 1.0218 1.6495 1.2280 1.1648 1.3798 1.3592 7.3709 4.2837 2.8990 1.3762 1.4010 1.3926 6.5856 1.3128 1.3220 1.3616 8.8083 9.0154 20.7675 5.4282 5.4732 6.0602 6.1170 6.2809 6.2918 6.7044 6.8371 6.9904 0.0150 0.5171 0.9513 1.5075 1.9042 0.0579 1.9623 0.2569 3.5236 1.6045 0.3234 0.3769 1.7373 0.6885 8.4251 13.1128 1.6184 12.5783 26.0615 89.8225 91.7305 14.9556 52.2175 8.5297 35.4800 1.0027 0.0125 337.8489 87.0777 140.6858 43.3039 5.8273 6.5334 27.7196 4.0525 122.6084 31.5270 4.3222 47.2914 12.6987 23.5774 99.6589 24.9381 10.0079 3.3507 37.1280 25.1283 240.6710 17.8158 10.7650 15.1573 10.5805 16.5664 16.7222 3.2914 0.0150 0.0693 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 -0.14 0.00 0.00 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