Gaussian 09 GINC-KIMIK2067 CBGUSER 000256943 EM64L-G09RevD.01 23-Feb-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 165.53669999999994 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,1,5,3,4,2/CRV:3.2,6.3,8.1,11.1/rA:21ClO1NNN1CCC3CCC2HHHHHHHHHH/rB:;;;;s3;s4;s2s3s4;s6;s1s7;s5s9;s6;s6;s7;s7;s3;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-618.inp" -scrdir="/scratch/" chk=000256943.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 000256943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 10 10 10 8 6 8 16 7 8 17 11 9 12 13 10 14 15 11 18 19 20 21 1.792 1.2245 1.4761 1.4045 1.0127 1.4819 1.4225 1.0217 1.1556 1.5437 1.1134 1.1207 1.5272 1.1153 1.121 1.4507 1.1181 1.1159 1.106 1.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 8 3 3 3 9 9 12 4 4 4 10 10 14 2 2 3 6 6 6 11 11 18 1 1 1 7 7 20 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 16 16 8 17 17 9 12 13 12 13 13 10 14 15 14 15 15 3 4 4 11 18 19 18 19 19 7 20 21 20 21 21 119.4642 117.514 122.9557 116.4691 114.0318 118.9139 111.5362 109.0284 109.3187 110.5367 108.9415 107.3816 113.1374 107.3711 108.8178 110.9473 109.1812 107.1903 121.9266 122.5862 115.3242 112.0211 109.8448 109.527 109.9704 110.0354 105.2197 109.1313 107.8706 107.7915 111.7649 111.9826 108.1401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 5 5 11 11 9 9 1 1 -1 -2 179.7193 estimate D2E/DX2|estimate D2E/DX2 179.6962 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 8 8 8 16 16 16 6 6 16 16 8 8 8 17 17 17 7 7 17 17 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 12 13 9 12 13 2 4 2 4 10 14 15 10 14 15 2 3 2 3 11 18 19 11 18 19 11 18 19 1 20 21 1 20 21 1 20 21 -99.9777 137.6756 20.5619 77.1541 -45.1926 -162.3064 -1.7125 -177.184 -178.6807 5.8478 78.8599 -158.3861 -42.6797 -65.5683 57.1857 172.8921 12.1747 -172.3869 154.8049 -29.7567 -68.2115 54.3117 169.4069 53.2639 175.7872 -69.1177 171.0282 -66.4486 48.6466 61.2268 -179.5484 -58.0352 -59.5189 59.706 -178.7809 -177.4384 -58.2135 63.2997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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= 20360 LenC2= 3744 LenP2D= 12645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.71D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00177 0.00291 0.00437 0.00490 0.00844 0.01302 0.01684 0.04198 0.04354 0.05018 0.05224 0.05313 0.05480 0.05761 0.06016 0.06338 0.06811 0.08196 0.09429 0.09621 0.12548 0.12881 0.15294 0.15872 0.15980 0.16016 0.16204 0.16281 0.21028 0.21532 0.22007 0.22323 0.22681 0.23021 0.23580 0.25212 0.26832 0.28237 0.30025 0.31540 0.31720 0.31944 0.31997 0.32222 0.32716 0.33014 0.34297 0.35010 0.35859 0.37588 0.41312 0.44001 0.44584 0.45530 0.81135 1.19265 RFO step: Lambda=-1.56469820D-08. 1 2 0.00063614 0.00000056 0.00000079 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 3.59909 2.40778 2.76492 2.64073 1.92854 2.76445 2.63259 1.93068 2.25620 2.95016 2.08514 2.08412 2.88675 2.09220 2.09206 2.77990 2.08861 2.09122 2.07872 2.07733 2.08763 2.07255 2.10869 2.11458 2.04915 2.11944 1.97534 1.89909 1.89260 1.92337 1.87285 1.89899 1.96895 1.93492 1.85798 1.91332 1.90408 1.88165 2.12437 2.14644 2.01235 1.95734 1.88864 1.91314 1.91725 1.90719 1.87858 1.91669 1.83288 1.83450 1.95777 1.96603 1.94679 3.12256 3.11517 -1.35629 2.78249 0.71956 1.60585 -0.53855 -2.60148 -0.02153 3.12687 -2.97988 0.16852 2.10447 -2.02527 0.01664 -1.03227 1.12118 -3.12010 0.02653 -3.12196 -3.12011 0.01458 -1.07562 1.04186 3.08595 1.05527 -3.11043 -1.06634 3.12034 -1.04536 0.99873 1.09921 3.13035 -0.93897 -1.06617 0.96497 -3.10435 -3.12297 -1.09183 1.12203 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00007 -0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00010 0.00010 0.00001 0.00004 -0.00005 -0.00003 0.00001 0.00009 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00010 -0.00002 -0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00003 -0.00004 0.00001 0.00000 0.00009 0.00006 0.00001 0.00007 0.00002 0.00154 0.00159 0.00155 0.00058 0.00043 -0.00098 -0.00113 -0.00027 -0.00029 -0.00031 -0.00035 -0.00038 -0.00040 -0.00014 0.00001 -0.00005 0.00010 -0.00028 -0.00026 -0.00031 -0.00031 -0.00030 -0.00034 -0.00035 -0.00034 -0.00038 -0.00004 -0.00005 -0.00007 -0.00003 -0.00003 -0.00006 0.00007 0.00007 0.00004 -0.00010 0.00003 0.00005 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00004 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00002 0.00009 -0.00002 -0.00006 -0.00004 0.00009 -0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00010 -0.00001 -0.00001 -0.00004 -0.00003 0.00007 0.00002 0.00000 0.00003 0.00000 -0.00007 0.00003 0.00010 -0.00003 -0.00002 0.00007 -0.00012 0.00000 0.00001 0.00014 0.00039 0.00039 0.00040 0.00093 0.00093 0.00093 -0.00051 -0.00041 -0.00107 -0.00097 0.00014 0.00024 0.00019 0.00052 0.00062 0.00057 -0.00036 -0.00046 -0.00076 -0.00085 -0.00045 -0.00044 -0.00039 -0.00048 -0.00047 -0.00043 -0.00048 -0.00047 -0.00043 0.00003 0.00010 0.00006 -0.00001 0.00006 0.00002 -0.00006 0.00001 -0.00002 -0.00009 0.00002 0.00001 -0.00009 -0.00003 0.00002 0.00008 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00007 0.00019 0.00007 -0.00005 0.00000 0.00004 -0.00004 -0.00002 0.00012 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00004 0.00008 -0.00003 -0.00007 -0.00003 -0.00002 0.00006 0.00008 -0.00004 0.00003 0.00000 -0.00008 0.00001 0.00006 0.00001 0.00002 0.00003 -0.00010 0.00000 0.00009 0.00020 0.00040 0.00045 0.00042 0.00247 0.00252 0.00248 0.00007 0.00002 -0.00205 -0.00210 -0.00013 -0.00005 -0.00012 0.00016 0.00024 0.00017 -0.00050 -0.00045 -0.00081 -0.00075 -0.00073 -0.00070 -0.00070 -0.00079 -0.00077 -0.00077 -0.00083 -0.00081 -0.00081 -0.00002 0.00005 -0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00008 0.00002 3.59901 2.40780 2.76493 2.64064 1.92851 2.76446 2.63266 1.93069 2.25622 2.95014 2.08513 2.08415 2.88675 2.09221 2.09207 2.77991 2.08862 2.09123 2.07872 2.07733 2.08770 2.07274 2.10877 2.11454 2.04915 2.11949 1.97530 1.89907 1.89273 1.92336 1.87281 1.89897 1.96895 1.93490 1.85802 1.91340 1.90405 1.88158 2.12434 2.14642 2.01241 1.95742 1.88861 1.91317 1.91725 1.90711 1.87858 1.91675 1.83288 1.83451 1.95780 1.96593 1.94678 3.12265 3.11536 -1.35589 2.78294 0.71998 1.60831 -0.53604 -2.59900 -0.02146 3.12689 -2.98193 0.16642 2.10434 -2.02531 0.01652 -1.03211 1.12142 -3.11993 0.02603 -3.12241 -3.12091 0.01383 -1.07634 1.04116 3.08525 1.05448 -3.11120 -1.06711 3.11951 -1.04617 0.99792 1.09920 3.13041 -0.93898 -1.06621 0.96500 -3.10439 -3.12296 -1.09175 1.12205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.003081 0.000636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.946830e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 10 10 10 8 6 8 16 7 8 17 11 9 12 13 10 14 15 11 18 19 20 21 1.9046 1.2741 1.4631 1.3974 1.0205 1.4629 1.3931 1.0217 1.1939 1.5612 1.1034 1.1029 1.5276 1.1071 1.1071 1.4711 1.1052 1.1066 1.1 1.0993 -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 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 6 6 8 7 7 8 3 3 3 9 9 12 4 4 4 10 10 14 2 2 3 6 6 6 11 11 18 1 1 1 7 7 20 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 16 16 8 17 17 9 12 13 12 13 13 10 14 15 14 15 15 3 4 4 11 18 19 18 19 19 7 20 21 20 21 21 119.6125 118.7481 120.8192 121.1567 117.4075 121.4352 113.1785 108.8099 108.4382 110.2009 107.3063 108.8041 112.8127 110.8628 106.4546 109.6252 109.0959 107.8108 121.7173 122.9821 115.2994 112.1474 108.2112 109.615 109.8505 109.2738 107.6347 109.8181 105.0161 105.109 112.1721 112.6453 111.5427 -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 A34 5 11 9 1 -1 178.9093 -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 8 8 8 16 16 16 6 6 16 16 8 8 8 17 17 17 7 7 17 17 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 12 13 9 12 13 2 4 2 4 10 14 15 10 14 15 2 3 2 3 11 18 19 11 18 19 11 18 19 1 20 21 1 20 21 1 20 -77.7098 159.425 41.2278 92.0083 -30.8569 -149.0541 -1.2336 179.1564 -170.7343 9.6556 120.5773 -116.0391 0.9537 -59.1448 64.2387 -178.7684 1.5201 -178.8753 -178.769 0.8355 -61.6284 59.6943 176.8119 60.4627 -178.2146 -61.097 178.7826 -59.8947 57.2229 62.9803 179.356 -53.7991 -61.0869 55.2888 -177.8663 -178.9329 -62.5572 -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 0 165.53669999999994 AuxInfo=1/0/N:9,10,11,6,7,8,1,5,3,4,2/CRV:3.2,6.3,8.1,11.1/rA:21ClO1NNN1CCC3CCC2HHHHHHHHHH/rB:;;;;s3;s4;s2s3s4;s6;s1s7;s5s9;s6;s6;s7;s7;s3;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.588735 0.000000 4.850269 2.300258 0.000000 3.126443 2.323640 2.388643 0.000000 6.878519 5.713380 3.821108 5.758681 0.000000 6.092595 2.789247 1.476115 3.756173 3.488979 0.000000 2.708737 2.769447 3.730000 1.481873 7.049821 4.956136 0.000000 4.046562 1.224505 1.404541 1.422540 5.026692 2.488221 2.469559 0.000000 6.268475 3.631273 2.497010 4.614217 2.606330 1.543743 5.722167 3.411584 0.000000 1.792004 3.339910 4.394974 2.511295 7.158553 5.506605 1.527150 3.206135 5.892778 0.000000 6.490062 4.728901 3.039354 5.124556 1.155636 2.483368 6.367774 4.192369 1.450711 6.502358 0.000000 6.940395 3.701297 2.119036 4.427876 3.516637 1.113416 5.728865 3.302660 2.197452 6.434908 2.712977 0.000000 6.412767 2.373776 2.128212 3.969342 4.508278 1.120655 4.940585 2.575291 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22407 0.97352 1.01257 1.07893 0.92325 1.80303 1.78549 1.80021 0.22761 0.22856 0.22767 0.92370 0.70576 0.88946 0.97240 0.58933 0.91596 1.13241 0.85930 0.96689 0.83484 1.29121 1.07099 1.06123 0.43655 0.32379 0.29511 1.15911 0.83127 0.81718 0.70336 0.93554 1.10495 1.08244 0.11619 0.36737 0.29632 1.15923 0.83112 0.82741 0.72426 0.92369 1.05684 1.10709 0.10830 0.26931 0.36541 1.16035 0.82967 0.94726 0.71983 0.87412 0.98643 0.88914 0.19968 0.17665 0.20399 1.17433 0.81432 0.73052 0.64455 0.82509 0.89644 0.90106 0.09608 0.13588 0.16251 1.17433 0.81431 0.73142 0.61509 0.80161 0.93613 0.88820 0.08401 0.18242 0.14439 1.17447 0.81447 0.79399 0.12719 0.85861 0.82199 0.82597 0.06671 0.12529 0.09151 1.17424 0.81424 0.72884 0.62978 0.92790 0.86550 0.90497 0.15186 0.09209 0.11958 1.17437 0.81414 0.73457 0.75086 0.97989 0.73223 0.91880 0.29854 0.05013 0.14145 1.17461 0.81382 0.78543 0.30356 0.81962 0.89514 0.83020 0.19825 0.14990 0.18999 0.50989 0.25653 0.49923 0.23040 0.50803 0.24515 0.49993 0.24205 0.49709 0.19177 0.49540 0.21474 0.49728 0.23327 0.49964 0.25121 0.50826 0.22411 0.50552 0.20197 -1.2480 2.0095 -0.0809 2.3669 -74.0953 -85.3575 -69.1543 9.1698 -4.2337 1.3923 2.1071 -9.1551 7.0481 9.1698 -4.2337 1.3923 -0.5793 46.8893 -8.3881 20.0070 81.2464 -28.3701 23.6232 5.6996 -0.5889 8.0608 -3052.8702 -837.0280 -245.7907 -16.3516 -82.3112 -90.3151 -6.2319 -26.6957 -19.3963 -744.9440 -512.2617 -183.8009 17.2539 -36.7328 -27.7984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53669999999994 AuxInfo=1/0/N:9,10,11,6,7,8,1,5,3,4,2/CRV:3.2,6.3,8.1,11.1/rA:21ClO1NNN1CCC3CCC2HHHHHHHHHH/rB:;;;;s3;s4;s2s3s4;s6;s1s7;s5s9;s6;s6;s7;s7;s3;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326010 0.000000 5.269629 2.334166 0.000000 3.216183 2.344513 2.357410 0.000000 7.128847 5.237162 3.799341 5.384720 0.000000 6.683715 2.796701 1.463135 3.712609 3.544248 0.000000 2.816682 2.849639 3.724614 1.462883 6.567601 4.958009 0.000000 4.540448 1.274143 1.397414 1.393106 4.692585 2.472678 2.487883 0.000000 7.147295 3.285524 2.525088 4.454670 2.664643 1.561157 5.557184 3.233536 0.000000 1.904559 3.975127 4.677936 2.491280 6.780271 5.937512 1.527602 3.580182 6.261149 0.000000 7.025552 4.275489 3.027986 4.824048 1.193931 2.516504 6.001632 3.895972 1.471061 6.426520 0.000000 7.290705 3.831659 2.097466 4.439209 3.630213 1.103411 5.784317 3.352618 2.200999 6.766041 2.787728 0.000000 7.124376 2.531937 2.092323 3.968586 4.545820 1.102869 5.030113 2.630771 2.162846 6.182087 3.435991 1.793974 0.000000 2.994828 3.563922 4.349260 2.125885 7.479377 5.604966 1.107143 3.196896 6.403619 2.166891 6.904068 6.339322 5.584364 0.000000 3.805498 2.324473 3.887168 2.069567 6.712549 4.880633 1.107071 2.500707 5.356976 2.160024 6.005761 5.824805 4.766457 1.789185 0.000000 5.001144 3.244478 1.020539 2.550744 3.618665 2.149091 4.009716 2.110818 3.089839 4.784852 3.142234 2.371057 2.967125 4.575580 4.417401 0.000000 2.864858 3.259951 2.553387 1.021671 5.332793 4.013613 2.135370 2.114036 4.826815 2.805944 4.953822 4.537101 4.453213 2.548408 2.987199 2.326025 0.000000 6.801458 2.715204 2.765646 4.174888 3.218148 2.176524 5.047565 2.969791 1.105243 5.680507 2.118908 3.095318 2.468930 5.968703 4.692800 3.482702 4.729795 0.000000 8.242981 4.047448 3.462410 5.472947 3.212467 2.195846 6.539651 4.181966 1.106625 7.299493 2.112660 2.543337 2.473415 7.354576 6.245382 4.042464 5.874649 1.785285 0.000000 2.433718 4.677351 5.677220 3.450047 7.797766 6.890427 2.193607 4.484215 7.187295 1.100013 7.420756 7.759529 7.034764 2.504528 2.542141 5.846861 3.820707 6.518235 8.190083 0.000000 2.434581 3.908631 4.554968 2.751751 6.080856 5.700421 2.198882 3.563449 5.760021 1.099274 5.796223 6.566351 6.044361 3.102610 2.559855 4.671421 3.093477 5.121791 6.796455 1.818369 0.000000 1.4781593 0.3818533 0.3306441 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= 134 134 134 134 134 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 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 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= 20360 LenC2= 3719 LenP2D= 12547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.05D-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= 133 133 133 133 133 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -933.270126285141 -933.179456215762 0.090670069380 -933.418223466563 -0.238767250802 -933.435250884973 -0.017027418410 -933.476088557602 -0.040837672629 -933.479437854305 -0.003349296703 -933.479806006346 -0.000368152040 -933.479849307303 -0.000043300957 -933.479851320470 -0.000002013167 -933.479902647673 -0.000051327203 -933.479902631312 0.000000016361 -933.479902703366 -0.000000072054 -933.479902759378 -0.000000056011 -933.479902770222 -0.000000010845 -933.479902771042 -0.000000000819 -933.479902771080 -0.000000000038 -933.479902771091 -0.000000000011 -933.479902771 17 9.302385676177e+02 -3.526674079737e+03 9.986378503358e+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= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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. -4.91012298e-01 7.90592477e-01 -3.18363059e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000602832 -0.037721380 0.009667866 -0.009072516 0.039730996 -0.047676793 0.002496334 0.008796842 -0.009143466 0.001709113 0.003583357 -0.013734966 0.034905622 -0.066559535 0.042331367 -0.006499453 0.008908760 0.005187306 -0.001650997 0.014277750 0.009329786 0.005473776 -0.036939833 0.053166776 -0.001019097 0.009508514 -0.019527392 -0.003256966 0.029387308 -0.019222662 -0.029099295 0.055153938 -0.038511353 -0.002169416 -0.002157988 -0.004012318 -0.001004765 -0.011020410 0.006040534 0.003057241 -0.000600804 -0.005939578 0.003623207 -0.009994788 0.002945344 -0.002262959 -0.003661937 0.006467016 0.002369806 -0.000719799 0.003832576 0.003433855 0.002131197 0.006684246 -0.001227141 -0.003269483 0.004263473 0.001680310 0.000174524 0.002671364 -0.002089495 0.000992768 0.005180875 0.066559535 0.020150376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.494243135635 -933.494274553544 -0.000031417909 -933.494274001821 0.000000551723 -933.494274824668 -0.000000822847 -933.494274879223 -0.000000054556 -933.494274909588 -0.000000030365 -933.494274910292 -0.000000000704 -933.494274910496 -0.000000000204 -933.494274910511 -0.000000000015 -933.494274911 9 9.298841895979e+02 -3.502726938459e+03 9.869183180784e+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= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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. (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 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 -100.696951 -18.735610 -14.035948 -14.033580 -14.017577 -10.034945 -9.968906 -9.961906 -9.955188 -9.953358 -9.948920 -9.175620 -7.001099 -6.988109 -6.987559 -0.965624 -0.863884 -0.851352 -0.838727 -0.775866 -0.730286 -0.684746 -0.625791 -0.578844 -0.552431 -0.535466 -0.480205 -0.466105 -0.444001 -0.427922 -0.413639 -0.401056 -0.393944 -0.377892 -0.364206 -0.358205 -0.349129 -0.335533 -0.304093 -0.296996 -0.292974 -0.268239 -0.262824 -0.229839 -0.223287 -0.219493 -0.041033 -0.019344 -0.012365 -0.003481 0.031586 0.074152 0.083474 0.089831 0.094047 0.103503 0.109989 0.134678 0.139648 0.146414 0.152095 0.161664 0.173655 0.177358 0.186901 0.197447 0.220328 0.235578 0.251032 0.260061 0.265963 0.283694 0.292064 0.303445 0.322453 0.324261 0.327104 0.346654 0.359711 0.375438 0.385758 0.396922 0.405220 0.444831 0.466154 0.473784 0.487544 0.542990 0.555587 0.563984 0.599790 0.604936 0.624100 0.635561 0.663486 0.693858 0.709515 0.731712 0.739903 0.786174 0.798238 0.814020 0.821674 0.858414 0.890379 0.903210 0.935843 0.937734 0.949184 1.000993 1.046049 1.048743 1.086887 1.097400 1.108027 1.122515 1.184114 1.218893 1.289781 1.305415 1.394321 1.442683 1.683930 5.893073 5.903773 5.916589 8.632492 22.351320 22.418314 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22404 0.97386 1.01267 1.07938 0.93162 1.80199 1.79411 1.79133 0.22794 0.22854 0.22866 0.90729 0.80716 0.77306 0.97410 0.82686 0.75464 1.13250 0.85924 0.96885 0.85770 1.28643 1.05621 1.04423 0.46224 0.33727 0.31710 1.15910 0.83127 0.81855 0.69439 0.94648 1.08151 1.09818 0.12842 0.31418 0.32727 1.15909 0.83129 0.81738 0.69838 0.94836 1.10712 1.07364 0.11391 0.34885 0.29534 1.16044 0.82963 0.95312 0.74457 0.83550 1.04943 0.82572 0.22430 0.16916 0.23129 1.17433 0.81432 0.73450 0.62424 0.81180 0.92503 0.89172 0.08852 0.17507 0.13736 1.17428 0.81432 0.73208 0.60610 0.81692 0.90416 0.92818 0.05873 0.08251 0.20616 1.17450 0.81452 0.79357 0.11246 0.85218 0.81654 0.82328 0.07745 0.11799 0.09406 1.17425 0.81423 0.73029 0.63475 0.94640 0.82583 0.92020 0.17465 0.07272 0.12921 1.17449 0.81410 0.73823 0.76102 0.96333 0.81615 0.79558 0.25098 0.11049 0.12882 1.17469 0.81388 0.79034 0.33148 0.77977 0.93721 0.77831 0.21455 0.10450 0.21205 0.51422 0.25431 0.50855 0.22363 0.51107 0.24568 0.50031 0.23115 0.49481 0.19790 0.49172 0.20701 0.49982 0.20708 0.50362 0.24722 0.50933 0.22327 0.50860 0.21262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N N N C C C C C C H H H H H H H H H H -0.081095 -0.321766 -0.399335 -0.393334 -0.023151 -0.376898 -0.323441 0.323440 -0.422538 -0.553205 -0.136762 0.231477 0.267815 0.243252 0.268540 0.307284 0.301274 0.293096 0.249156 0.267406 0.278785 0.00000 -2.77272026e-01 9.73571352e-01 4.30324224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7048 2.4746 1.0938 2.7958 -72.2766 -87.4414 -68.2433 8.4848 5.2388 1.7459 3.7105 -11.4543 7.7438 8.4848 5.2388 1.7459 74.5775 49.4183 -16.0278 25.3508 84.2917 -28.3254 31.6676 4.6446 -1.5428 -11.2991 -3230.2190 -898.9223 -270.6908 -183.7100 221.0937 -186.5013 39.0501 135.3754 25.6639 -786.5333 -550.2111 -187.0299 19.5622 55.7502 -68.1244 0 -933.4942749 8.633E-9 1.133E-5 2.7586531,-8.5159961,5.757343,6.3082535,3.8948873,1.2979981 C01 [X(C6H10Cl1N3O1)] -0.277272 0.9735714 0.4303242 @ 0.000004755 0.000010907 -0.000006585 -0.000004312 0.000013321 -0.000013000 0.000001629 -0.000000490 -0.000023200 0.000004304 -0.000001721 0.000010456 -0.000002563 0.000014004 0.000003943 0.000012117 0.000003037 -0.000007328 -0.000014574 -0.000011738 0.000003206 0.000010577 -0.000019139 0.000007467 -0.000006997 0.000003661 0.000000496 -0.000012448 -0.000014569 0.000039472 0.000012712 -0.000012037 0.000009066 -0.000002869 0.000008258 -0.000009674 0.000000012 0.000016490 -0.000012316 0.000003546 0.000009787 -0.000000696 0.000004208 0.000001443 -0.000014525 -0.000011305 0.000024649 0.000020243 -0.000003708 -0.000009838 -0.000004901 -0.000009533 -0.000007137 -0.000010731 0.000004529 -0.000003951 -0.000008994 0.000000714 -0.000016325 0.000009197 0.000009207 -0.000008611 0.000008405 165.53669999999994 AuxInfo=1/0/N:9,10,11,6,7,8,1,5,3,4,2/CRV:3.2,6.3,8.1,11.1/rA:21ClO1NNN1CCC3CCC2HHHHHHHHHH/rB:;;;;s3;s4;s2s3s4;s6;s1s7;s5s9;s6;s6;s7;s7;s3;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000256943 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.53669999999994 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,1,5,3,4,2/CRV:3.2,6.3,8.1,11.1/rA:21ClO1NNN1CCC3CCC2HHHHHHHHHH/rB:;;;;s3;s4;s2s3s4;s6;s1s7;s5s9;s6;s6;s7;s7;s3;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1436.inp" -scrdir="/scratch/" chk=000256943-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 000256943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 (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| 0.000077 0.000027 0.013595 0.004737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.471003e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.4302131368 138 316 138 46 46 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 0 165.53669999999994 AuxInfo=1/0/N:9,10,11,6,7,8,1,5,3,4,2/CRV:3.2,6.3,8.1,11.1/rA:21ClO1NNN1CCC3CCC2HHHHHHHHHH/rB:;;;;s3;s4;s2s3s4;s6;s1s7;s5s9;s6;s6;s7;s7;s3;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326009 0.000000 5.269628 2.334165 0.000000 3.216183 2.344513 2.357410 0.000000 7.128847 5.237162 3.799341 5.384721 0.000000 6.683714 2.796700 1.463135 3.712609 3.544248 0.000000 2.816681 2.849639 3.724613 1.462882 6.567600 4.958008 0.000000 4.540447 1.274143 1.397413 1.393106 4.692585 2.472678 2.487883 0.000000 7.147294 3.285523 2.525088 4.454670 2.664643 1.561156 5.557183 3.233536 0.000000 1.904558 3.975127 4.677936 2.491280 6.780271 5.937512 1.527601 3.580182 6.261149 0.000000 7.025551 4.275489 3.027986 4.824049 1.193931 2.516504 6.001631 3.895972 1.471062 6.426521 0.000000 7.290705 3.831659 2.097467 4.439210 3.630214 1.103411 5.784317 3.352618 2.200999 6.766041 2.787729 0.000000 7.124376 2.531938 2.092324 3.968587 4.545820 1.102869 5.030113 2.630771 2.162846 6.182087 3.435992 1.793973 0.000000 2.994827 3.563921 4.349260 2.125884 7.479376 5.604965 1.107143 3.196896 6.403618 2.166890 6.904067 6.339322 5.584364 0.000000 3.805497 2.324472 3.887167 2.069567 6.712549 4.880632 1.107072 2.500707 5.356975 2.160024 6.005761 5.824805 4.766456 1.789185 0.000000 5.001144 3.244477 1.020540 2.550745 3.618665 2.149091 4.009715 2.110818 3.089839 4.784852 3.142234 2.371058 2.967125 4.575580 4.417401 0.000000 2.864858 3.259950 2.553386 1.021672 5.332792 4.013612 2.135370 2.114036 4.826814 2.805945 4.953821 4.537101 4.453213 2.548408 2.987200 2.326024 0.000000 6.801458 2.715204 2.765646 4.174889 3.218149 2.176524 5.047565 2.969791 1.105243 5.680507 2.118908 3.095318 2.468930 5.968703 4.692799 3.482702 4.729795 0.000000 8.242980 4.047447 3.462410 5.472948 3.212468 2.195846 6.539650 4.181966 1.106625 7.299493 2.112661 2.543337 2.473415 7.354575 6.245381 4.042464 5.874648 1.785285 0.000000 2.433717 4.677350 5.677220 3.450047 7.797766 6.890426 2.193607 4.484215 7.187294 1.100012 7.420756 7.759528 7.034764 2.504529 2.542142 5.846861 3.820707 6.518235 8.190082 0.000000 2.434580 3.908631 4.554968 2.751751 6.080856 5.700421 2.198881 3.563449 5.760021 1.099274 5.796223 6.566351 6.044361 3.102609 2.559856 4.671421 3.093477 5.121791 6.796455 1.818368 0.000000 C6H10ClN3O 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 0 165.53669999999994 AuxInfo=1/0/N:9,10,11,6,7,8,1,5,3,4,2/CRV:3.2,6.3,8.1,11.1/rA:21ClO1NNN1CCC3CCC2HHHHHHHHHH/rB:;;;;s3;s4;s2s3s4;s6;s1s7;s5s9;s6;s6;s7;s7;s3;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4781595 0.3818534 0.3306442 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= 20360 LenC2= 3719 LenP2D= 12547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.05D-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= 133 133 133 133 133 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -933.282950425225 -933.131066512735 0.151883912489 -933.422067709682 -0.291001196947 -933.465561927717 -0.043494218035 -933.486126818559 -0.020564890842 -933.492577419534 -0.006450600975 -933.494105704182 -0.001528284648 -933.494140308260 -0.000034604077 -933.494144008496 -0.000003700236 -933.494259068837 -0.000115060341 -933.494258788649 0.000000280188 -933.494259232023 -0.000000443374 -933.494259254603 -0.000000022580 -933.494259270682 -0.000000016079 -933.494259272908 -0.000000002226 -933.494259273239 -0.000000000331 -933.494259273275 -0.000000000035 -933.494259273254 0.000000000021 -933.494259273 18 9.298842865062e+02 -3.502727395677e+03 9.869186367603e+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= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347523. 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= 6.41D-15 1.52D-09 XBig12= 1.32D+02 4.94D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.41D-15 1.52D-09 XBig12= 1.14D+02 3.99D+00. 63 vectors produced by pass 2 Test12= 6.41D-15 1.52D-09 XBig12= 7.46D-01 1.22D-01. 63 vectors produced by pass 3 Test12= 6.41D-15 1.52D-09 XBig12= 6.59D-04 4.60D-03. 37 vectors produced by pass 4 Test12= 6.41D-15 1.52D-09 XBig12= 7.03D-08 2.77D-05. 4 vectors produced by pass 5 Test12= 6.41D-15 1.52D-09 XBig12= 6.38D-12 2.75D-07. 1 vectors produced by pass 6 Test12= 6.41D-15 1.52D-09 XBig12= 1.02D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.124 -3.659 96.095 1.032 -11.284 73.437 147.898 -14.954 186.656 8.402 -41.814 129.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT570.300S 2018-02-23T13:48:00.000+01:00 -100.69694 -18.73560 -14.03595 -14.03358 -14.01758 -10.03494 -9.96890 -9.96190 -9.95519 -9.95336 -9.94892 -9.17561 -7.00109 -6.98810 -6.98755 -0.96562 -0.86388 -0.85135 -0.83873 -0.77586 -0.73029 -0.68474 -0.62579 -0.57884 -0.55243 -0.53546 -0.48020 -0.46610 -0.44400 -0.42792 -0.41364 -0.40105 -0.39394 -0.37789 -0.36420 -0.35820 -0.34913 -0.33553 -0.30409 -0.29700 -0.29298 -0.26823 -0.26282 -0.22983 -0.22328 -0.21949 -0.04103 -0.01935 -0.01237 -0.00348 0.03159 0.07415 0.08348 0.08985 0.09405 0.10353 0.10998 0.13469 0.13965 0.14640 0.15210 0.16166 0.17366 0.17739 0.18691 0.19746 0.22034 0.23566 0.25096 0.26008 0.26596 0.28369 0.29206 0.30343 0.32247 0.32425 0.32714 0.34665 0.35974 0.37543 0.38577 0.39697 0.40522 0.44482 0.46611 0.47382 0.48754 0.54299 0.55559 0.56398 0.59977 0.60495 0.62405 0.63555 0.66347 0.69386 0.70952 0.73170 0.73989 0.78617 0.79821 0.81402 0.82168 0.85841 0.89038 0.90320 0.93585 0.93773 0.94919 1.00100 1.04603 1.04876 1.08689 1.09740 1.10802 1.12251 1.18412 1.21891 1.28979 1.30541 1.39431 1.44272 1.68392 5.89302 5.90381 5.91660 8.63251 22.35132 22.41831 22.47201 22.54919 22.58720 22.62005 31.44904 31.47781 31.49244 41.54904 217.50307 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 Cl O N N N C C C C C C H H H H H H H H H H -0.081096 -0.321845 -0.399241 -0.393532 -0.023111 -0.376894 -0.323236 0.323533 -0.422488 -0.553221 -0.136838 0.231458 0.267815 0.243223 0.268481 0.307280 0.301290 0.293086 0.249150 0.267398 0.278787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O N N N C C C C C C -0.081096 -0.321845 -0.091961 -0.092242 -0.023111 0.122380 0.188468 0.323533 0.119748 -0.007037 -0.136838 0.00000 -1.12696564e-01 -9.84799761e-01 -4.76979826e-01 1.10123561e+02 -3.65939845e+00 9.60949111e+01 1.03158751e+00 -1.12842737e+01 7.34374998e+01 -7.9281 -2.6346 0.0008 0.0012 0.0021 7.3488 16.9288 31.0436 63.2446 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 16.3792 30.9717 63.1961 70.4589 94.8913 124.2248 157.3382 208.5112 273.7118 316.7482 346.7622 373.4776 384.5605 440.0687 490.9431 557.6112 573.3536 597.4415 670.1978 714.6164 806.7626 845.8652 848.1800 941.5433 981.5881 1003.5950 1025.2945 1058.2686 1092.6405 1153.8233 1188.0032 1199.2893 1218.6108 1242.8957 1267.8735 1295.8583 1316.8610 1364.8155 1369.3990 1438.8420 1440.8661 1447.5604 1452.1985 1467.0955 1515.5647 1623.9930 2195.1512 2989.6731 3006.1562 3029.0721 3048.5491 3065.7643 3069.1523 3099.2365 3154.6173 3546.0543 3560.5319 6.5246 6.5420 5.3965 7.0941 4.3389 3.3656 6.0199 4.6739 2.3804 2.9869 1.6407 2.7310 2.3698 3.2316 2.8664 1.4592 2.4455 4.0252 3.9363 8.9160 2.3511 2.2659 2.6951 2.3379 2.3228 2.7354 1.6436 2.3039 3.8851 1.4848 1.7573 1.2846 1.2555 1.5035 1.4653 1.1962 1.2186 1.2687 1.2881 1.1214 1.1876 1.0871 1.0939 1.3908 2.4247 4.9918 12.3886 1.0604 1.0594 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