Gaussian 09 GINC-KIMIK2075 CBGUSER 000266901 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,10,8,11,7,6,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s3s6;s5;s2s3;s6s8;s9;s1s4s11;s6;s1;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14470.inp" -scrdir="/scratch/" chk=000266901.chk nprocshared=4 mem=3GB #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 000266901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 6 6 6 7 8 8 9 10 11 11 13 13 13 14 14 14 12 14 9 5 7 9 5 12 8 7 10 13 15 10 16 11 17 12 18 19 20 21 22 23 24 1.3532 1.4619 1.2096 1.4138 1.4075 1.5153 1.352 1.3842 1.4458 1.3711 1.4389 1.4907 1.1022 1.3617 1.0934 1.4145 1.0924 1.3869 1.0896 1.0994 1.1004 1.1004 1.0944 1.0944 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 12 5 5 7 5 3 3 4 7 7 10 3 3 6 5 5 10 2 2 3 6 6 8 9 9 12 1 1 4 6 6 6 19 19 20 1 1 1 22 22 23 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 7 9 9 12 4 8 8 10 13 13 6 15 15 10 16 16 3 11 11 8 17 17 12 18 18 4 11 11 19 20 21 20 21 21 22 23 24 23 24 24 117.9235 120.0764 121.0276 118.8961 118.0246 121.6996 118.0383 120.2621 119.2242 121.4048 119.371 121.4128 115.1178 123.4693 120.7556 116.5893 122.6551 114.5403 132.1302 113.3295 120.4928 118.4837 121.0235 121.4112 117.3865 121.2022 118.6237 116.8688 124.5074 112.8433 111.3397 111.34 106.7987 106.7988 107.4074 109.8385 109.8395 101.2316 110.9872 112.2593 112.2592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 14 14 12 12 12 7 7 9 9 5 5 9 9 5 5 7 7 12 12 5 5 3 3 4 4 10 10 13 13 7 7 13 13 7 7 7 10 10 10 5 5 16 16 2 2 3 3 9 9 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 14 14 14 5 5 5 5 7 7 7 7 9 9 9 9 5 5 12 12 8 8 8 8 7 7 7 7 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 4 11 22 23 24 4 8 4 8 6 15 6 15 2 11 2 11 3 8 1 11 10 16 10 16 3 15 3 15 8 17 8 17 19 20 21 19 20 21 6 17 6 17 12 18 12 18 1 4 1 4 -0.0021 -179.9992 61.176 -61.1646 -179.9944 -179.9996 -0.004 0.0005 179.9962 0.0019 -179.9985 -179.9983 0.0013 179.9967 0.0035 -0.0031 -179.9963 -0.003 -179.9986 -179.9956 0.0013 0.0037 -179.9985 179.9994 -0.0028 0.0006 -179.9989 179.9995 0.0 -0.0009 179.9993 -179.9998 0.0004 0.0033 -120.0805 120.0872 -179.9978 59.9184 -59.9139 -0.0013 179.9985 -179.9989 0.0008 -179.9969 0.004 -0.0052 179.9957 -179.9999 0.0032 -0.0008 -179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5042 LenP2D= 17419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.14D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00873 0.00889 0.00918 0.01203 0.01315 0.01523 0.01656 0.01801 0.01897 0.01983 0.02044 0.02076 0.02128 0.02167 0.02190 0.02252 0.02311 0.07221 0.07305 0.10064 0.10632 0.14055 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16114 0.16680 0.19499 0.22437 0.23528 0.24325 0.24777 0.25000 0.25000 0.25053 0.26616 0.27963 0.28573 0.33405 0.33631 0.33635 0.33735 0.33822 0.34182 0.34310 0.34371 0.34446 0.34538 0.34863 0.36592 0.37287 0.39312 0.40538 0.42871 0.43607 0.46012 0.47764 0.49245 0.51117 0.53392 0.54293 0.86901 RFO step: Lambda=-5.31670566D-06. 1 2 3 0.00192698 0.00000216 0.00000000 0.00000131 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.61298 2.79420 2.39157 2.66373 2.62479 2.85863 2.56050 2.58237 2.71105 2.62424 2.72165 2.86112 2.06744 2.62603 2.06417 2.69316 2.07113 2.65746 2.06070 2.08363 2.09034 2.09034 2.08438 2.08438 2.07820 2.04972 2.12944 2.11751 2.03624 2.04855 2.13797 2.03675 2.10846 2.04820 2.11950 2.11549 2.12805 1.97961 2.17552 2.11379 2.02915 2.14025 2.05414 2.26187 1.96717 2.11014 2.08107 2.09197 2.11234 2.06580 2.10505 2.06385 2.03651 2.18282 1.94538 1.93915 1.93915 1.88324 1.88324 1.87067 1.93217 1.93217 1.81779 1.90239 1.93933 1.93934 0.00002 3.14158 1.05589 -1.05582 -3.14156 3.14159 -0.00001 0.00004 -3.14156 0.00001 -3.14157 3.14156 -0.00002 -3.14141 -0.00011 0.00022 3.14152 0.00003 -3.14156 3.14154 -0.00003 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00003 -2.10105 2.10110 -3.14157 1.04054 -1.04049 0.00000 3.14159 -3.14159 0.00000 3.14137 -0.00021 0.00011 -3.14147 3.14156 -0.00005 -0.00004 3.14153 -0.00006 -0.00024 -0.00007 0.00076 0.00047 -0.00072 -0.00015 -0.00032 -0.00010 -0.00014 -0.00017 0.00003 -0.00006 -0.00006 -0.00004 0.00000 -0.00003 0.00002 -0.00013 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00046 -0.00044 0.00005 0.00039 0.00006 -0.00024 0.00018 0.00006 0.00022 -0.00027 0.00005 0.00002 0.00001 -0.00003 -0.00004 0.00017 -0.00013 0.00012 -0.00024 0.00012 0.00006 -0.00001 -0.00006 -0.00013 0.00004 0.00009 -0.00032 0.00018 0.00014 0.00012 0.00007 0.00007 -0.00011 -0.00011 -0.00006 -0.00005 -0.00005 -0.00008 0.00012 0.00003 0.00003 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00065 0.00012 0.00062 0.00017 -0.00011 -0.00084 0.00012 -0.00047 -0.00026 0.00016 -0.00040 -0.00007 0.00011 -0.00002 0.00003 -0.00043 -0.00003 0.00010 -0.00011 -0.00013 -0.00010 -0.00010 -0.00007 -0.00007 -0.00001 0.00015 0.00000 -0.00025 0.00025 0.00005 -0.00014 -0.00002 0.00016 0.00002 -0.00035 0.00033 -0.00010 -0.00008 0.00017 -0.00001 0.00043 -0.00042 -0.00024 -0.00043 0.00067 0.00010 0.00037 -0.00047 -0.00050 0.00042 0.00007 0.00027 -0.00044 0.00017 -0.00027 -0.00011 -0.00011 0.00022 0.00022 0.00009 0.00008 0.00008 0.00014 -0.00019 -0.00004 -0.00004 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00016 -0.00076 0.00006 0.00194 0.00110 -0.00231 -0.00027 -0.00071 -0.00024 -0.00026 -0.00047 0.00021 -0.00024 -0.00001 -0.00015 0.00015 -0.00005 0.00003 -0.00036 -0.00011 -0.00014 -0.00014 -0.00007 -0.00007 -0.00016 -0.00227 -0.00152 0.00036 0.00116 0.00022 -0.00092 0.00083 0.00009 0.00063 -0.00098 0.00034 0.00026 -0.00006 -0.00020 -0.00021 0.00096 -0.00074 0.00057 -0.00107 0.00050 0.00001 0.00010 -0.00012 -0.00065 0.00015 0.00051 -0.00137 0.00088 0.00049 0.00071 0.00050 0.00050 -0.00075 -0.00075 -0.00033 -0.00030 -0.00030 -0.00064 0.00093 0.00011 0.00011 -0.00007 0.00001 0.00037 -0.00040 -0.00001 0.00001 0.00003 -0.00015 -0.00014 -0.00003 -0.00007 0.00012 0.00009 -0.00065 0.00039 -0.00080 0.00024 -0.00010 -0.00012 0.00019 0.00010 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00013 -0.00012 -0.00002 0.00011 -0.00014 -0.00001 0.00000 -0.00001 0.00001 0.00079 0.00075 -0.00040 -0.00044 0.00009 0.00018 0.00014 0.00023 0.00049 -0.00064 0.00067 0.00211 0.00099 -0.00314 -0.00015 -0.00119 -0.00050 -0.00010 -0.00087 0.00014 -0.00013 -0.00003 -0.00012 -0.00028 -0.00008 0.00014 -0.00047 -0.00024 -0.00024 -0.00024 -0.00015 -0.00015 -0.00017 -0.00211 -0.00152 0.00011 0.00141 0.00028 -0.00107 0.00081 0.00025 0.00066 -0.00133 0.00067 0.00016 -0.00013 -0.00003 -0.00022 0.00138 -0.00116 0.00033 -0.00150 0.00117 0.00011 0.00047 -0.00058 -0.00115 0.00057 0.00058 -0.00110 0.00045 0.00066 0.00045 0.00039 0.00039 -0.00053 -0.00053 -0.00024 -0.00022 -0.00022 -0.00050 0.00074 0.00007 0.00007 -0.00007 0.00001 0.00030 -0.00033 -0.00002 0.00001 0.00003 -0.00015 -0.00013 -0.00003 -0.00007 0.00012 0.00009 -0.00062 0.00038 -0.00078 0.00023 -0.00010 -0.00012 0.00018 0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00011 -0.00011 -0.00002 0.00009 -0.00012 -0.00001 0.00000 -0.00001 0.00001 0.00077 0.00072 -0.00039 -0.00043 0.00009 0.00018 0.00013 0.00022 2.61347 2.79355 2.39224 2.66584 2.62579 2.85548 2.56035 2.58119 2.71055 2.62413 2.72077 2.86126 2.06731 2.62601 2.06405 2.69288 2.07105 2.65760 2.06023 2.08339 2.09010 2.09010 2.08423 2.08423 2.07803 2.04761 2.12792 2.11762 2.03765 2.04882 2.13691 2.03757 2.10871 2.04885 2.11817 2.11616 2.12821 1.97948 2.17549 2.11357 2.03053 2.13909 2.05447 2.26037 1.96835 2.11025 2.08155 2.09139 2.11119 2.06637 2.10563 2.06275 2.03696 2.18348 1.94583 1.93954 1.93954 1.88270 1.88271 1.87043 1.93195 1.93195 1.81728 1.90313 1.93941 1.93941 -0.00005 -3.14159 1.05619 -1.05615 -3.14158 -3.14158 0.00002 -0.00010 3.14150 -0.00002 3.14155 -3.14151 0.00006 3.14115 0.00027 -0.00055 -3.14143 -0.00007 3.14151 -3.14146 0.00007 0.00000 3.14158 -3.14159 0.00000 0.00001 -3.14156 3.14159 0.00002 0.00001 3.14159 -3.14157 0.00001 0.00002 -2.10095 2.10100 -3.14158 1.04063 -1.04061 -0.00001 3.14159 3.14159 0.00000 -3.14105 0.00052 -0.00027 3.14129 -3.14153 0.00012 0.00009 -3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000762 0.000155 0.009372 0.001927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.271027e-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 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 6 6 6 7 8 8 9 10 11 11 13 13 13 14 14 14 12 14 9 5 7 9 5 12 8 7 10 13 15 10 16 11 17 12 18 19 20 21 22 23 24 1.3827 1.4786 1.2656 1.4096 1.389 1.5127 1.355 1.3665 1.4346 1.3887 1.4402 1.514 1.094 1.3896 1.0923 1.4252 1.096 1.4063 1.0905 1.1026 1.1062 1.1062 1.103 1.103 1.0997 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 12 5 5 7 5 3 3 4 7 7 10 3 3 6 5 5 10 2 2 3 6 6 8 9 9 12 1 1 4 6 6 6 19 19 20 1 1 1 22 22 23 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 7 9 9 12 4 8 8 10 13 13 6 15 15 10 16 16 3 11 11 8 17 17 12 18 18 4 11 11 19 20 21 20 21 21 22 23 24 23 24 24 117.4402 122.0079 121.3244 116.6677 117.3732 122.4969 116.6975 120.8056 117.3531 121.4382 121.2087 121.9284 113.4234 124.6482 121.1111 116.2617 122.6273 117.6935 129.5957 112.7108 120.9021 119.2368 119.8612 121.0282 118.3614 120.6103 118.2498 116.6836 125.0665 111.4623 111.1051 111.1051 107.9015 107.9016 107.1815 110.7053 110.7054 104.1515 108.9988 111.1156 111.1158 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 14 14 12 12 12 7 7 9 9 5 5 9 9 5 5 7 7 12 12 5 5 3 3 4 4 10 10 13 13 7 7 13 13 7 7 7 10 10 10 5 5 16 16 2 2 3 3 9 9 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 12 12 14 14 14 5 5 5 5 7 7 7 7 9 9 9 9 5 5 12 12 8 8 8 8 7 7 7 7 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 4 11 22 23 24 4 8 4 8 6 15 6 15 2 11 2 11 3 8 1 11 10 16 10 16 3 15 3 15 8 17 8 17 19 20 21 19 20 21 6 17 6 17 12 18 12 18 1 4 1 0.0009 -180.0005 60.4982 -60.4941 -179.9981 -180.0 -0.0005 0.0026 180.0021 0.0005 180.0011 -180.002 -0.0014 180.0102 -0.0064 0.0127 -180.0039 0.0016 180.002 -180.0029 -0.0015 0.0002 180.0002 -180.0003 -0.0003 -0.0002 -180.0008 179.9999 -0.0007 -0.0001 180.0002 -180.0002 0.0001 0.0014 -120.3814 120.3844 -179.9985 59.6187 -59.6155 0.0001 179.9998 180.0001 -0.0002 -180.0126 -0.012 0.0065 180.0071 -180.0016 -0.003 -0.0022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,14,10,8,11,7,6,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s3s6;s5;s2s3;s6s8;s9;s1s4s11;s6;s1;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729112 0.000000 4.098452 2.298152 0.000000 2.354076 4.107056 2.415627 0.000000 3.575847 3.589830 1.413773 1.351958 0.000000 6.314100 4.072129 2.423410 4.183112 2.831196 0.000000 5.505785 2.701018 1.407548 3.689899 2.444276 1.371122 0.000000 4.780529 4.749622 2.451650 2.426543 1.445766 2.431697 2.799371 0.000000 3.648665 1.209562 1.515261 2.909000 2.550138 3.792279 2.517627 3.858821 0.000000 5.990696 4.933575 2.807761 3.665773 2.440927 1.438867 2.424196 1.361739 4.322726 0.000000 2.334696 2.399880 2.448378 2.452423 2.805534 4.871782 3.741690 4.251088 1.414531 5.070317 0.000000 1.353184 3.608889 2.745274 1.384186 2.345694 4.992115 4.152609 3.682657 2.443177 4.786605 1.386858 0.000000 7.786762 5.016468 3.797612 5.673577 4.321750 1.490725 2.496473 3.781354 5.011267 2.529159 6.217974 6.453929 0.000000 1.461908 6.009587 4.956923 2.701974 4.053788 6.884599 6.320551 4.930439 4.855620 6.262203 3.673553 2.412688 8.374723 0.000000 6.070016 2.291600 2.124378 4.537933 3.407496 2.182099 1.102161 3.899820 2.628234 3.452729 4.020024 4.739341 2.778252 7.049946 0.000000 4.869782 5.703540 3.422233 2.623366 2.168125 3.443770 3.891908 1.093370 4.714571 2.157903 4.852106 4.001917 4.685073 4.688726 4.991408 0.000000 6.915512 5.994118 3.899779 4.563328 3.441465 2.182432 3.400714 2.140358 5.414426 1.092430 6.141770 5.772263 2.712260 7.036228 4.348726 2.514778 0.000000 2.577633 2.728045 3.448701 3.432017 3.894521 5.855648 4.644105 5.340235 2.146179 6.141599 1.089604 2.162480 7.140326 4.035886 4.738967 5.917421 7.218925 0.000000 8.137512 4.736936 4.042603 6.198783 4.866431 2.168747 2.636678 4.597753 4.997003 3.467153 6.324544 6.784917 1.099412 8.884133 2.452925 5.582753 3.789329 7.139597 0.000000 8.314917 5.730810 4.441706 6.152254 4.826503 2.151066 3.226734 4.128345 5.689380 2.842227 6.848821 7.007020 1.100422 8.822165 3.542400 4.918837 2.760809 7.787270 1.766050 0.000000 8.314914 5.730878 4.441741 6.152255 4.826498 2.151069 3.226775 4.128328 5.689445 2.842200 6.848853 7.007035 1.100423 8.822144 3.542466 4.918804 2.760752 7.787299 1.766051 1.773808 0.000000 2.102564 6.229071 4.969545 2.674867 3.948126 6.712424 6.269092 4.656156 5.057588 5.988971 4.014694 2.718187 8.183908 1.094389 7.064431 4.316567 6.694305 4.500324 8.755570 8.687910 8.501753 0.000000 2.102576 6.229037 4.969474 2.674751 3.948039 6.712348 6.269028 4.656040 5.057527 5.988871 4.014666 2.718124 8.183837 1.094388 7.064380 4.316434 6.694201 4.500338 8.755521 8.501706 8.687798 1.803691 0.000000 1.990339 6.719443 5.915350 3.757866 5.107114 7.936484 7.303374 6.024641 5.627389 7.352468 4.323929 3.238131 9.427144 1.095601 7.967947 5.772051 8.131789 4.438271 9.897649 9.885067 9.885059 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0.000000 1.382729 3.673595 2.740684 1.366532 2.325078 5.005134 4.129665 3.656370 2.464709 4.784378 1.406268 0.000000 7.849398 5.038105 3.819592 5.739574 4.384617 1.514040 2.532594 3.849810 4.996809 2.574168 6.227162 6.483935 0.000000 1.478626 6.104122 4.985304 2.713086 4.067769 6.938040 6.336766 4.941276 4.910391 6.301608 3.723564 2.445938 8.452034 0.000000 6.029640 2.238591 2.081908 4.505582 3.383268 2.202929 1.094040 3.881333 2.526884 3.448322 3.932506 4.673387 2.827648 7.025007 0.000000 4.873017 5.759737 3.394320 2.618344 2.153616 3.469296 3.883800 1.092312 4.695700 2.181989 4.839011 3.977254 4.753337 4.694965 4.971152 0.000000 6.936814 6.044920 3.882809 4.579186 3.451266 2.194860 3.409710 2.156140 5.393779 1.095996 6.134570 5.762843 2.780737 7.059882 4.370805 2.524463 0.000000 2.599485 2.749841 3.454395 3.431521 3.887054 5.861291 4.617066 5.321362 2.167190 6.136805 1.090478 2.174498 7.149537 4.073279 4.657226 5.902612 7.214050 0.000000 8.156724 4.703335 4.034319 6.226824 4.895129 2.174786 2.646543 4.636225 4.940330 3.491979 6.288162 6.774100 1.102611 8.921511 2.485027 5.623916 3.849745 7.102243 0.000000 8.384965 5.758974 4.466720 6.224690 4.893824 2.173020 3.264582 4.204066 5.681477 2.892183 6.865255 7.043623 1.106163 8.906823 3.595799 4.996346 2.836378 7.803534 1.785820 0.000000 8.384993 5.759054 4.466733 6.224688 4.893821 2.173020 3.264599 4.204050 5.681483 2.892161 6.865285 7.043640 1.106162 8.906842 3.595822 4.996322 2.836339 7.803587 1.785821 1.780475 0.000000 2.134532 6.336696 5.000671 2.689406 3.963343 6.766308 6.290124 4.663926 5.118770 6.025670 4.074359 2.757256 8.263733 1.103007 7.049674 4.314951 6.711383 4.551002 8.799619 8.772911 8.588741 0.000000 2.134533 6.336617 5.000595 2.689341 3.963252 6.766195 6.290033 4.663806 5.118751 6.025545 4.074338 2.757230 8.263616 1.103006 7.049599 4.314826 6.711249 4.550979 8.799517 8.588607 8.772794 1.795936 0.000000 2.047163 6.853437 5.972893 3.783958 5.137492 8.006837 7.344740 6.040976 5.725399 7.399657 4.421069 3.308625 9.520439 1.099738 7.971744 5.774680 8.157983 4.532919 9.955059 9.983164 9.983199 1.816598 1.816599 0.000000 1.3781846 0.4609671 0.3469583 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5039 LenP2D= 17377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.16D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.900533681580 -645.959621024995 -0.059087343414 -646.061246601625 -0.101625576630 -643.632795366092 2.428451235533 -645.950525799569 -2.317730433477 -646.142644644069 -0.192118844499 -646.182270290827 -0.039625646759 -646.187461473125 -0.005191182297 -646.188516132352 -0.001054659228 -646.188621003751 -0.000104871398 -646.188625505919 -0.000004502169 -646.188624315508 0.000001190412 -646.188623033929 0.000001281579 -646.188624614046 -0.000001580117 -646.188624608661 0.000000005385 -646.188624636202 -0.000000027541 -646.188624638202 -0.000000002000 -646.188624638412 -0.000000000210 -646.188624638434 -0.000000000022 -646.188624638447 -0.000000000013 -646.188624638 20 6.436505006754e+02 -3.208278545708e+03 1.068006836567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.60632396e-01 1.74068212e+00 4.81447318e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011832087 -0.004052977 -0.000003788 -0.026823606 -0.078133948 -0.000023663 -0.007881953 0.018267223 0.000003794 0.008693615 -0.003118986 0.000000837 0.002341318 -0.001409555 -0.000011359 -0.003285190 0.007897188 0.000001650 0.018246399 -0.014244919 -0.000004526 0.024765056 0.001555530 0.000005037 0.008662567 0.061346368 0.000029521 -0.017427070 -0.005168376 -0.000000745 0.003176307 -0.011901143 -0.000008761 -0.022861473 0.012329666 0.000008356 -0.011992421 -0.005056205 -0.000000322 0.006374874 -0.004496800 -0.000000632 0.004776926 0.005381048 0.000001281 0.001237970 -0.001287219 -0.000001051 -0.000890873 0.002252325 0.000000060 0.001393050 0.000212245 -0.000000698 0.001099718 -0.002963445 -0.000000680 -0.001936457 0.002598018 -0.002588323 -0.001935974 0.002596686 0.002589138 -0.000643150 0.005343904 0.002740526 -0.000644007 0.005344595 -0.002737804 0.003722288 0.006708778 0.000002154 0.078133948 0.014023127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.197623554861 -646.197651407571 -0.000027852710 -646.197531628662 0.000119778908 -646.197683442010 -0.000151813348 -646.197690140789 -0.000006698778 -646.197690291235 -0.000000150446 -646.197690331705 -0.000000040470 -646.197690336474 -0.000000004769 -646.197690336582 -0.000000000108 -646.197690336604 -0.000000000022 -646.197690336612 -0.000000000008 -646.197690337 11 6.431980463916e+02 -3.197388423776e+03 1.062794563904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801725 -18.734729 -14.085974 -14.004454 -10.005157 -10.005152 -10.005084 -9.962941 -9.946892 -9.946422 -9.942976 -9.936669 -9.913967 -9.904936 -0.987273 -0.960142 -0.915783 -0.852504 -0.776638 -0.734022 -0.707048 -0.666783 -0.643889 -0.611344 -0.589682 -0.567201 -0.512481 -0.495296 -0.480807 -0.452276 -0.432140 -0.431919 -0.422011 -0.409444 -0.390539 -0.389472 -0.383298 -0.372712 -0.354591 -0.352976 -0.340486 -0.336259 -0.335128 -0.296312 -0.282449 -0.278399 -0.238941 -0.220678 -0.215751 -0.191681 -0.095703 -0.072211 -0.024969 0.031376 0.045333 0.073928 0.080916 0.088145 0.102781 0.113741 0.121698 0.126272 0.132962 0.147223 0.155205 0.160927 0.164606 0.167481 0.171275 0.177044 0.194754 0.205657 0.215380 0.228317 0.231073 0.240156 0.248011 0.255744 0.262762 0.281007 0.286384 0.286401 0.306932 0.310234 0.319900 0.325607 0.329523 0.341156 0.346036 0.351930 0.353359 0.370368 0.384090 0.389406 0.402022 0.402638 0.410548 0.427392 0.434729 0.470809 0.486438 0.486993 0.508498 0.514780 0.546874 0.571315 0.584886 0.596939 0.605306 0.620288 0.661340 0.678263 0.688625 0.741999 0.764915 0.765218 0.778409 0.805097 0.814703 0.842525 0.857412 0.876072 0.893225 0.931508 0.942881 0.959562 0.969318 0.980631 1.010091 1.028333 1.048482 1.054870 1.057309 1.074803 1.094687 1.120099 1.162603 1.210867 1.248255 1.290074 1.352676 1.364168 1.450811 1.492142 1.693425 1.780869 22.273474 22.393199 22.468420 22.508950 22.521550 22.549387 22.598323 22.667666 22.702046 22.720455 31.462503 31.559268 41.535479 41.580448 29.116156 29.117545 22.044360 22.044630 15.956532 15.956091 15.957619 15.953820 15.955557 15.958459 15.954754 15.954028 15.956057 15.952975 2.448453 2.206104 2.314748 2.059841 1.662776 1.702244 1.718318 1.607462 1.670661 1.617813 1.553920 1.851959 1.574313 1.635043 1.475288 1.532887 1.166540 1.382164 1.337326 1.200989 1.360591 1.002629 1.444017 1.252595 1.776036 1.802561 1.357596 1.298538 1.572125 2.229650 1.387294 1.600164 1.917428 1.820229 2.409372 1.770769 1.573850 1.735315 2.061650 1.736981 2.042987 1.498948 1.218294 2.110400 1.165333 1.715959 1.808985 1.686846 1.448068 1.496268 1.412008 0.892681 1.088723 2.125055 1.511288 1.084240 1.268751 1.886044 1.358020 1.863002 1.289851 1.709547 1.830127 1.224414 1.272688 1.233453 1.335229 1.750642 1.936564 1.890432 1.455811 1.319545 1.946032 2.053951 1.890668 2.079407 1.417245 1.448405 2.682381 2.009844 2.475099 1.427001 1.882552 1.473087 2.362342 1.802691 2.160399 1.514450 3.018151 2.497450 3.094413 3.353799 1.857482 2.127506 2.988873 2.355106 2.264390 2.033842 2.293326 2.497594 2.304441 2.651783 2.126950 2.702277 2.590161 2.872943 2.720488 3.075638 2.829423 2.734098 3.000032 2.753703 2.843599 2.816811 2.897213 2.907649 2.529275 2.810806 2.508106 2.817481 2.705752 2.766464 2.651865 2.732046 2.660857 3.192148 2.895697 2.801889 3.635640 4.222668 5.182979 5.414258 57.405022 57.408311 57.410034 57.393991 57.395365 57.396571 57.396531 57.397515 57.393043 57.387066 80.074307 80.069722 105.843723 105.841919 6.431980463916D+02 PT563.400S Sat Mar 3 08:27:36 2018 Mulliken charges: 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.241983 -0.243889 -0.281048 -0.100097 0.155903 0.428492 -0.342391 -0.288338 0.291803 -0.264046 -0.500370 0.208561 -0.820698 -0.509201 0.303662 0.266373 0.250162 0.267182 0.238499 0.237063 0.237061 0.238271 0.238275 0.230755 0.00000 -10.00515 -10.00508 -9.96294 -9.94689 -9.94642 -9.94298 -9.93667 -9.91397 -9.90494 -0.98727 -0.96014 -0.91578 -0.85250 -0.77664 -0.73402 -0.70705 -0.66678 -0.64389 -0.61134 -0.58968 -0.56720 -0.51248 -0.49530 -0.48081 -0.45228 -0.43214 -0.43192 -0.42201 -0.40944 -0.39054 -0.38947 -0.38330 -0.37271 -0.35459 -0.35298 -0.34049 -0.33626 -0.33513 -0.29631 -0.28245 -0.27840 -0.23894 -0.22068 -0.21575 -0.19168 -0.09570 -0.07221 -0.02497 0.03138 0.04533 0.07393 0.08092 0.08814 0.10278 0.11374 0.12170 0.12627 0.13296 0.14722 0.15521 0.16093 0.16461 0.16748 0.17128 0.17704 0.19475 0.20566 0.21538 0.22832 0.23107 0.24016 0.24801 0.25574 0.26276 0.28101 0.28638 0.28640 0.30693 0.31023 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85934 0.94844 0.89433 1.05412 1.08673 1.28772 0.25533 0.26748 0.47005 1.13251 0.85919 0.97144 0.86498 1.24411 1.06888 1.06696 0.40964 0.26496 0.40094 1.15932 0.83085 0.84026 0.73327 0.99738 0.99611 1.06297 0.13186 0.09945 0.40923 1.15961 0.83041 0.87428 0.73598 0.92555 1.10863 0.93953 -0.07785 0.25277 0.33133 1.17440 0.81412 0.77880 0.29291 0.90781 0.84838 0.80266 0.01160 0.01907 0.18934 1.17437 0.81405 0.75296 0.40340 0.91217 0.90588 0.77354 -0.12811 -0.23545 0.21790 1.17437 0.81400 0.76091 0.52212 0.82058 1.00069 0.77182 0.12260 0.13861 0.20604 1.17436 0.81409 0.75630 0.52426 0.92132 0.93778 0.76443 -0.01075 0.18423 0.22881 1.17456 0.81403 0.79190 0.20696 0.89835 0.80699 0.78043 -0.00022 0.04487 0.18597 1.17442 0.81404 0.75753 0.54636 0.93753 0.92978 0.73534 0.05475 0.08398 0.23456 1.17421 0.81418 0.73842 0.54976 0.90794 0.91109 0.85278 0.13777 0.11993 0.27345 1.17446 0.81406 0.78822 0.26352 0.78970 0.93431 0.79159 -0.03574 0.08032 0.20396 1.17418 0.81433 0.72254 0.74416 0.86555 0.94006 0.92988 0.14498 0.24932 0.21949 1.17437 0.81430 0.75242 0.67486 0.93908 0.70967 0.97798 0.19313 0.07002 0.20436 0.50229 0.18992 0.50992 0.22427 0.51365 0.23801 0.50439 0.22760 0.50959 0.25134 0.50696 0.25651 0.50696 0.25651 0.51061 0.25273 0.51061 0.25273 0.51339 0.25445 Mulliken charges: 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.255880 -0.283623 -0.260693 -0.080239 0.160917 0.409307 -0.331747 -0.294843 0.296146 -0.268286 -0.479525 0.195613 -0.804500 -0.510189 0.307787 0.265805 0.248346 0.268014 0.239066 0.236524 0.236523 0.236658 0.236659 0.232160 0.00000 -1.03710845e+00 1.90875507e+00 5.75456389e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6361 4.8516 0.0015 5.5215 -63.4439 -87.4707 -83.3510 1.5751 0.0003 -0.0027 14.6446 -9.3821 -5.2625 1.5751 0.0003 -0.0027 -13.3773 41.5513 0.0354 8.9466 23.4363 0.0150 6.1814 -4.7974 0.0285 0.0006 -2625.2633 -1099.8743 -97.4151 53.5340 0.0263 -69.2406 -0.1506 0.0094 -0.1224 -569.2441 -518.5372 -190.5286 -0.0187 -0.0127 -8.5047 0 -646.1976903 6.842E-9 3.182E-4 10.887913,-6.9753887,-3.9125243,1.1710161,0.00021,-0.002019 C01 [X(C10H10N2O2)] -1.0371084 1.9087551 0.0005755 @ 0.000186810 0.000182048 0.000000504 0.000166961 0.000001272 0.000016032 0.000883065 -0.001717165 0.000011263 0.000201554 -0.000322460 -0.000000410 -0.000065200 0.000996656 0.000001125 0.000313162 0.000286437 -0.000000346 -0.000732461 0.000161267 0.000000394 0.000242514 -0.000006273 -0.000000101 -0.000548962 0.000841353 -0.000038218 -0.000071123 -0.000148692 -0.000000014 0.000223391 -0.000306978 0.000008927 -0.000319488 0.000186833 0.000001175 0.000170336 -0.000046918 0.000000011 -0.000255103 0.000053478 -0.000000413 -0.000003994 0.000059409 -0.000000977 -0.000147606 0.000014916 0.000000051 0.000033475 -0.000006070 -0.000000119 -0.000107896 0.000079748 0.000001369 -0.000100677 0.000072085 -0.000000103 -0.000036021 -0.000078694 0.000058759 -0.000036113 -0.000078684 -0.000058684 0.000031533 -0.000088208 0.000003956 0.000031750 -0.000087912 -0.000004167 -0.000059906 -0.000047451 -0.000000013 180.11919999999992 AuxInfo=1/0/N:13,14,10,8,11,7,6,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s3s6;s5;s2s3;s6s8;s9;s1s4s11;s6;s1;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000266901 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,10,8,11,7,6,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s3s6;s5;s2s3;s6s8;s9;s1s4s11;s6;s1;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8326.inp" -scrdir="/scratch/" chk=000266901-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 000266901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.001741 0.000319 0.008176 0.002511 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.035302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 845.1981211053 160 376 160 50 50 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 24 24 24 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 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,14,10,8,11,7,6,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s3s6;s5;s2s3;s6s8;s9;s1s4s11;s6;s1;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.806611 0.000000 4.123395 2.381054 0.000000 2.359673 4.187574 2.423856 0.000000 3.585146 3.665259 1.409586 1.354958 0.000000 6.358970 4.114592 2.428561 4.225536 2.870581 0.000000 5.512372 2.726947 1.388981 3.693742 2.447796 1.388686 0.000000 4.785399 4.801908 2.421193 2.425917 1.434627 2.461929 2.792276 0.000000 3.696351 1.265564 1.512719 2.927793 2.548008 3.775707 2.470554 3.833252 0.000000 6.021966 4.977828 2.786816 3.693523 2.459561 1.440232 2.416740 1.389638 4.298009 0.000000 2.374011 2.435542 2.446235 2.460315 2.797947 4.874200 3.707961 4.231768 1.425157 5.063520 0.000000 1.382729 3.673595 2.740684 1.366532 2.325078 5.005134 4.129665 3.656370 2.464708 4.784378 1.406268 0.000000 7.849398 5.038105 3.819591 5.739573 4.384617 1.514039 2.532593 3.849809 4.996808 2.574167 6.227162 6.483934 0.000000 1.478627 6.104122 4.985305 2.713087 4.067769 6.938040 6.336767 4.941277 4.910392 6.301608 3.723564 2.445939 8.452034 0.000000 6.029640 2.238591 2.081908 4.505582 3.383269 2.202931 1.094040 3.881333 2.526884 3.448322 3.932505 4.673387 2.827649 7.025007 0.000000 4.873017 5.759738 3.394320 2.618344 2.153616 3.469296 3.883800 1.092312 4.695700 2.181989 4.839012 3.977254 4.753336 4.694966 4.971152 0.000000 6.936814 6.044920 3.882809 4.579186 3.451266 2.194859 3.409709 2.156140 5.393779 1.095996 6.134570 5.762843 2.780736 7.059882 4.370806 2.524463 0.000000 2.599485 2.749840 3.454395 3.431521 3.887054 5.861291 4.617066 5.321363 2.167190 6.136804 1.090478 2.174498 7.149536 4.073279 4.657226 5.902612 7.214050 0.000000 8.156724 4.703336 4.034319 6.226824 4.895129 2.174786 2.646543 4.636225 4.940330 3.491978 6.288163 6.774100 1.102612 8.921511 2.485028 5.623916 3.849744 7.102243 0.000000 8.384965 5.758974 4.466719 6.224689 4.893824 2.173020 3.264582 4.204066 5.681476 2.892182 6.865255 7.043622 1.106163 8.906823 3.595800 4.996345 2.836378 7.803533 1.785820 0.000000 8.384993 5.759055 4.466733 6.224687 4.893822 2.173020 3.264599 4.204050 5.681483 2.892161 6.865285 7.043640 1.106162 8.906842 3.595822 4.996321 2.836339 7.803587 1.785821 1.780476 0.000000 2.134532 6.336696 5.000672 2.689407 3.963342 6.766308 6.290124 4.663926 5.118770 6.025670 4.074359 2.757256 8.263732 1.103006 7.049674 4.314951 6.711383 4.551002 8.799619 8.772910 8.588740 0.000000 2.134533 6.336617 5.000595 2.689341 3.963252 6.766196 6.290034 4.663807 5.118750 6.025545 4.074338 2.757230 8.263616 1.103006 7.049599 4.314826 6.711249 4.550979 8.799517 8.588607 8.772794 1.795935 0.000000 2.047163 6.853437 5.972893 3.783958 5.137492 8.006837 7.344740 6.040976 5.725398 7.399657 4.421069 3.308625 9.520438 1.099737 7.971743 5.774680 8.157983 4.532919 9.955059 9.983164 9.983198 1.816597 1.816598 0.000000 C10H10N2O2 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 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,14,10,8,11,7,6,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s3s6;s5;s2s3;s6s8;s9;s1s4s11;s6;s1;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3781846 0.4609671 0.3469583 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= 5460 NPrTT= 28290 LenC2= 5039 LenP2D= 17377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.16D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.911553742546 -645.952536443559 -0.040982701014 -646.055460312219 -0.102923868659 -643.426534268818 2.628926043401 -645.986052447581 -2.559518178763 -646.154868212487 -0.168815764906 -646.193060513115 -0.038192300628 -646.196789989280 -0.003729476164 -646.197545200143 -0.000755210863 -646.197635112327 -0.000089912184 -646.197640626523 -0.000005514195 -646.197714200952 -0.000073574430 -646.197710646660 0.000003554292 -646.197714723892 -0.000004077232 -646.197714761168 -0.000000037276 -646.197714822171 -0.000000061003 -646.197714826374 -0.000000004203 -646.197714826720 -0.000000000346 -646.197714826775 -0.000000000054 -646.197714826792 -0.000000000017 -646.197714827 20 6.431979775890e+02 -3.197388442882e+03 1.062794629361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 6.19D+02 1.47D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 2.12D+02 2.49D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 9.81D-01 1.05D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 5.47D-04 3.30D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 1.67D-07 4.42D-05. 13 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 1.60D-11 5.48D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.41D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.739 3.353 143.071 -0.001 0.000 59.920 426.568 -11.359 331.916 -0.003 0.003 91.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.700S Sat Mar 3 08:31:36 2018 -18.80173 -18.73473 -14.08598 -14.00445 -10.00516 -10.00515 -10.00508 -9.96294 -9.94690 -9.94643 -9.94297 -9.93667 -9.91396 -9.90494 -0.98727 -0.96014 -0.91578 -0.85251 -0.77664 -0.73402 -0.70705 -0.66678 -0.64389 -0.61134 -0.58968 -0.56720 -0.51248 -0.49530 -0.48081 -0.45228 -0.43214 -0.43192 -0.42201 -0.40944 -0.39054 -0.38947 -0.38330 -0.37271 -0.35459 -0.35297 -0.34049 -0.33626 -0.33513 -0.29631 -0.28245 -0.27840 -0.23894 -0.22068 -0.21575 -0.19168 -0.09570 -0.07221 -0.02497 0.03138 0.04533 0.07394 0.08092 0.08815 0.10278 0.11374 0.12170 0.12627 0.13296 0.14722 0.15521 0.16094 0.16461 0.16748 0.17128 0.17705 0.19476 0.20567 0.21543 0.22833 0.23108 0.24017 0.24803 0.25578 0.26278 0.28101 0.28642 0.28643 0.30697 0.31024 0.31991 0.32563 0.32956 0.34115 0.34604 0.35196 0.35337 0.37038 0.38409 0.38940 0.40204 0.40263 0.41057 0.42740 0.43471 0.47079 0.48643 0.48698 0.50850 0.51477 0.54688 0.57132 0.58487 0.59694 0.60529 0.62028 0.66133 0.67827 0.68864 0.74200 0.76495 0.76523 0.77839 0.80510 0.81470 0.84253 0.85740 0.87608 0.89322 0.93151 0.94289 0.95954 0.96933 0.98072 1.01010 1.02834 1.04849 1.05488 1.05731 1.07481 1.09470 1.12011 1.16263 1.21088 1.24827 1.29010 1.35268 1.36417 1.45082 1.49217 1.69343 1.78087 22.27347 22.39320 22.46842 22.50895 22.52155 22.54939 22.59833 22.66767 22.70204 22.72045 31.46250 31.55927 41.53548 41.58045 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 22 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.255885 -0.283610 -0.260957 -0.080278 0.161329 0.409178 -0.331451 -0.294986 0.296114 -0.268322 -0.479554 0.195556 -0.804414 -0.510178 0.307735 0.265815 0.248342 0.268005 0.239060 0.236509 0.236508 0.236660 0.236662 0.232163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.255885 -0.283610 -0.260957 -0.080278 0.161329 0.409178 -0.023716 -0.029172 0.296114 -0.019979 -0.211549 0.195556 -0.092338 0.195307 0.00000 -9.26097837e-01 -1.96502584e+00 -5.24585843e-05 2.11739144e+02 3.35261573e+00 1.43070597e+02 -5.02429599e-04 2.31977489e-04 5.99201053e+01 -6.5623 -0.0011 -0.0005 -0.0002 8.7553 9.2453 65.7284 100.5231 115.2771 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 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|A|A|A|A|A|A|A|A|A 65.7263 100.5228 115.2757 137.0548 158.5649 167.3387 201.5277 213.6022 240.2998 353.5812 354.1922 384.7843 404.3745 427.7495 502.2655 535.9733 545.8474 596.0388 614.1885 671.0561 675.5896 701.5596 753.2027 821.8262 830.5904 840.3145 868.2370 907.4745 927.6096 988.0792 996.0555 1001.4264 1038.4518 1054.9849 1110.3502 1127.5027 1149.9643 1173.9536 1206.6436 1232.1480 1254.7168 1304.5429 1323.8431 1372.1567 1406.0731 1419.5073 1450.2932 1455.0855 1464.2524 1469.5383 1473.0230 1498.7984 1519.4574 1551.2246 1643.6701 1679.6404 2980.4914 3000.9791 3057.6185 3096.2579 3102.9040 3140.3317 3141.3035 3165.8829 3188.7503 3207.4484 3.7978 2.8835 1.0907 1.2502 3.3762 3.4353 5.3093 4.2545 3.6919 4.6366 6.2556 4.1658 5.7498 3.9015 6.3076 8.8375 2.7899 5.3239 5.5263 3.4790 11.0160 6.0041 4.3296 1.5756 5.2166 1.4621 6.4514 8.1387 1.3071 1.3196 1.8802 3.4758 2.2511 1.5116 1.2508 1.5685 1.4383 1.8945 3.7595 3.8191 1.6531 2.4873 2.8054 2.6755 1.2519 1.6536 1.0518 2.7658 1.0639 1.0447 1.1720 3.8735 5.0372 7.2433 6.4929 9.7668 1.0377 1.0292 1.0979 1.0986 1.1044 1.1048 1.0908 1.0930 1.0959 1.0923 0.0097 0.0172 0.0085 0.0138 0.0500 0.0567 0.1270 0.1144 0.1256 0.3415 0.4624 0.3634 0.5540 0.4206 0.9375 1.4958 0.4898 1.1144 1.2283 0.9230 2.9624 1.7411 1.4472 0.6270 2.1204 0.6083 2.8654 3.9489 0.6626 0.7591 1.0991 2.0538 1.4302 0.9912 0.9086 1.1748 1.1206 1.5383 3.2250 3.4161 1.5334 2.4940 2.8968 2.9680 1.4583 1.9632 1.3035 3.4502 1.3439 1.3293 1.4983 5.1268 6.8520 10.2692 10.3351 16.2343 5.4313 5.4608 6.0474 6.2053 6.2650 6.4190 6.3418 6.4547 6.5653 6.6207 2.6578 0.8588 0.2565 0.0299 0.0231 3.3310 7.8930 3.7454 0.5108 4.5913 0.1797 1.1292 19.4334 0.6864 6.6143 0.3803 15.6833 9.3562 3.8505 0.5354 0.0917 4.3636 0.3171 46.8143 8.6035 48.9121 10.7857 0.7884 7.8048 2.1880 21.8198 30.3730 10.9075 12.9213 0.2082 18.6247 1.8233 4.7816 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