Gaussian 09 GINC-KIMIK2080 CBGUSER 000272421 EM64L-G09RevD.01 14-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 169.56669999999997 0 1 AuxInfo=1/0/N:8,9,11,12,7,4,5,6,10,3,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s1s6;s7;s10s11;s4;s5;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20036.inp" -scrdir="/scratch/" chk=000272421.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 000272421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 10 3 4 5 6 7 8 13 9 14 10 15 11 16 9 17 18 12 12 19 20 1.7273 1.425 1.4162 1.4161 1.4098 1.4111 1.3851 1.0738 1.3851 1.0742 1.3935 1.0899 1.3952 1.0893 1.4334 1.0722 1.0722 1.3958 1.3989 1.0917 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 8 2 2 9 3 3 10 3 3 11 4 4 9 5 5 8 1 1 6 7 7 12 10 10 11 2 2 2 3 3 3 4 4 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 4 5 5 6 7 7 8 13 13 9 14 14 10 15 15 11 16 16 9 17 17 8 18 18 6 12 12 12 19 19 11 20 20 125.9673 126.0391 107.9934 119.867 120.1584 119.9746 107.9613 122.3634 129.6752 107.9644 122.3647 129.6709 118.308 121.3198 120.3722 119.8728 120.4934 119.6338 108.0391 126.691 125.2699 108.0417 126.6767 125.2815 118.467 118.8097 122.7234 120.9389 119.529 119.532 118.1823 120.8705 120.9472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 13 13 2 2 14 14 3 3 15 15 3 3 16 16 4 4 17 17 1 1 6 6 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 6 7 6 7 8 13 8 13 9 14 9 14 10 15 10 15 11 16 11 16 9 17 9 17 8 18 8 18 1 12 1 12 12 19 12 19 5 18 5 18 11 20 11 20 10 20 10 20 -179.8881 0.1227 -0.0466 179.9642 179.9141 -0.1528 0.0488 179.9819 -179.8942 0.1528 -0.0291 -179.9821 -179.9856 0.0263 0.0036 -179.9845 179.9904 -0.0194 0.0012 179.9914 -0.0493 179.9687 -179.9758 0.0422 -0.0011 -179.9737 179.9473 -0.0253 -179.9992 -0.0072 -0.0109 179.981 -0.0027 179.9922 -179.993 0.0019 0.0315 -179.9954 -179.9861 -0.0131 179.9976 0.0021 0.0057 -179.9898 -0.0006 179.9949 -179.9955 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21596 LenC2= 3970 LenP2D= 13841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.25D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01361 0.01446 0.01643 0.01777 0.01783 0.01927 0.01956 0.01975 0.01996 0.02039 0.02065 0.02094 0.02110 0.02121 0.02133 0.02142 0.02161 0.12665 0.16000 0.16000 0.16000 0.16000 0.16005 0.16034 0.16087 0.17626 0.22004 0.22031 0.23462 0.24681 0.24983 0.25129 0.25658 0.27492 0.34621 0.34883 0.34929 0.35035 0.36723 0.36843 0.36955 0.37051 0.38059 0.40240 0.41138 0.41652 0.41935 0.42642 0.44647 0.45422 0.46037 0.46123 0.47813 0.50569 RFO step: Lambda=-2.58863781D-06. 1 2 3 0.00148689 0.00000203 0.00000000 0.00000148 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.44947 2.70071 2.66386 2.66355 2.68343 2.68447 2.63287 2.05157 2.63293 2.05167 2.65343 2.06241 2.66316 2.06412 2.72828 2.05776 2.05768 2.65869 2.67059 2.06905 2.06538 2.19621 2.20219 1.88479 2.09784 2.10955 2.07579 1.89426 2.13043 2.25849 1.89408 2.13196 2.25715 2.08091 2.12308 2.07920 2.09926 2.10859 2.07533 1.87563 2.19032 2.21723 1.87601 2.18975 2.21742 2.06098 2.07773 2.14448 2.11860 2.08303 2.08155 2.04733 2.11346 2.12239 -3.14031 0.00136 0.00204 -3.13948 3.14077 0.00053 -0.00147 3.14148 3.14147 0.00015 0.00052 -3.14080 -3.14150 0.00024 0.00002 -3.14143 3.14156 0.00015 0.00004 -3.14137 0.00181 -3.14065 -3.14126 -0.00054 0.00059 3.14151 -3.14130 -0.00037 -3.14157 -0.00005 -0.00013 3.14139 -0.00006 -3.14155 3.14135 -0.00014 -0.00149 3.14078 3.14100 0.00008 3.14155 -0.00008 0.00003 3.14159 0.00003 -3.14153 3.14152 -0.00004 -0.00013 -0.00039 0.00019 0.00012 0.00008 -0.00011 -0.00020 0.00000 -0.00022 0.00004 0.00002 -0.00004 -0.00013 -0.00001 0.00002 -0.00013 -0.00012 -0.00008 0.00024 0.00000 -0.00012 0.00010 -0.00036 0.00026 -0.00022 0.00000 0.00023 -0.00032 0.00020 0.00012 -0.00025 0.00012 0.00013 -0.00027 0.00001 0.00026 -0.00002 -0.00007 0.00009 0.00018 -0.00006 -0.00011 0.00013 -0.00005 -0.00008 -0.00005 -0.00010 0.00016 -0.00007 -0.00004 0.00011 -0.00002 0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00005 0.00000 0.00007 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 -0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00004 -0.00003 0.00004 0.00011 0.00003 0.00002 0.00001 0.00006 0.00003 0.00003 0.00011 -0.00002 0.00000 0.00004 -0.00002 -0.00005 0.00007 -0.00003 -0.00001 0.00005 -0.00006 0.00000 0.00006 -0.00005 -0.00002 0.00007 0.00013 -0.00011 -0.00001 -0.00006 -0.00002 0.00008 0.00002 0.00009 -0.00011 0.00001 0.00010 -0.00011 0.00017 0.00011 -0.00027 -0.00003 0.00003 0.00000 0.00019 -0.00010 -0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00003 -0.00003 0.00006 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00083 -0.00085 0.00048 0.00028 0.00034 -0.00026 -0.00032 -0.00008 -0.00037 0.00002 -0.00012 -0.00021 -0.00030 -0.00004 -0.00019 -0.00039 -0.00036 -0.00037 0.00063 0.00000 -0.00043 0.00039 -0.00135 0.00095 -0.00075 -0.00001 0.00075 -0.00108 0.00085 0.00023 -0.00087 0.00049 0.00038 -0.00138 0.00006 0.00132 0.00006 -0.00041 0.00035 0.00061 -0.00034 -0.00027 0.00039 -0.00030 -0.00009 -0.00057 -0.00068 0.00125 -0.00024 -0.00038 0.00062 -0.00044 0.00034 0.00010 0.00152 0.00126 0.00011 -0.00015 0.00235 -0.00018 0.00355 0.00101 -0.00009 -0.00005 -0.00130 -0.00125 -0.00020 -0.00008 0.00005 0.00017 0.00018 0.00020 -0.00008 -0.00006 -0.00434 -0.00197 -0.00157 0.00080 -0.00136 0.00029 -0.00141 0.00024 0.00000 0.00000 -0.00011 -0.00011 0.00005 0.00001 0.00003 0.00000 0.00353 0.00185 0.00111 -0.00057 -0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00004 0.00005 0.00000 0.00033 -0.00085 0.00050 0.00030 0.00031 -0.00025 -0.00035 -0.00004 -0.00040 0.00005 -0.00001 -0.00018 -0.00028 -0.00004 -0.00013 -0.00035 -0.00033 -0.00026 0.00061 0.00001 -0.00039 0.00037 -0.00140 0.00102 -0.00078 -0.00002 0.00080 -0.00114 0.00085 0.00029 -0.00092 0.00047 0.00045 -0.00125 -0.00005 0.00131 0.00000 -0.00043 0.00043 0.00063 -0.00026 -0.00038 0.00040 -0.00020 -0.00020 -0.00040 -0.00057 0.00097 -0.00026 -0.00035 0.00062 -0.00025 0.00024 0.00001 0.00153 0.00126 0.00008 -0.00019 0.00238 -0.00021 0.00361 0.00102 -0.00008 -0.00003 -0.00132 -0.00127 -0.00020 -0.00008 0.00005 0.00017 0.00018 0.00019 -0.00008 -0.00007 -0.00442 -0.00201 -0.00158 0.00083 -0.00138 0.00029 -0.00143 0.00024 0.00000 0.00001 -0.00011 -0.00011 0.00005 0.00001 0.00003 0.00000 0.00359 0.00188 0.00114 -0.00057 -0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00004 0.00005 0.00000 3.44980 2.69986 2.66436 2.66385 2.68374 2.68423 2.63252 2.05153 2.63253 2.05172 2.65341 2.06223 2.66288 2.06409 2.72815 2.05741 2.05735 2.65843 2.67120 2.06905 2.06499 2.19658 2.20079 1.88581 2.09706 2.10953 2.07659 1.89312 2.13128 2.25878 1.89316 2.13243 2.25760 2.07965 2.12303 2.08050 2.09926 2.10816 2.07576 1.87626 2.19006 2.21685 1.87642 2.18955 2.21722 2.06058 2.07716 2.14545 2.11834 2.08268 2.08216 2.04707 2.11370 2.12241 -3.13878 0.00262 0.00212 -3.13967 -3.14004 0.00031 0.00214 -3.14069 3.14139 0.00011 -0.00080 3.14111 3.14148 0.00015 0.00007 -3.14125 -3.14145 0.00034 -0.00004 -3.14144 -0.00260 3.14052 3.14034 0.00028 -0.00080 -3.14138 3.14045 -0.00013 -3.14157 -0.00005 -0.00024 3.14128 -0.00001 -3.14154 3.14139 -0.00014 0.00211 -3.14052 -3.14105 -0.00049 3.14151 -0.00006 -0.00001 -3.14158 0.00004 -3.14157 3.14157 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000115 0.005750 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.946421e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 10 3 4 5 6 7 8 13 9 14 10 15 11 16 9 17 18 12 12 19 20 1.8254 1.4292 1.4097 1.4095 1.42 1.4206 1.3933 1.0856 1.3933 1.0857 1.4041 1.0914 1.4093 1.0923 1.4437 1.0889 1.0889 1.4069 1.4132 1.0949 1.093 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 3 3 4 2 2 6 2 2 8 2 2 9 3 3 10 3 3 11 4 4 9 5 5 8 1 1 6 7 7 12 10 10 11 2 2 2 3 3 3 4 4 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 4 5 5 6 7 7 8 13 13 9 14 14 10 15 15 11 16 16 9 17 17 8 18 18 6 12 12 12 19 19 11 20 20 125.8336 126.176 107.9903 120.1976 120.8683 118.9342 108.5332 122.0649 129.4019 108.5228 122.1521 129.3251 119.2272 121.6436 119.1293 120.2789 120.8134 118.9077 107.4659 125.4961 127.038 107.4877 125.4635 127.0488 118.0855 119.045 122.8695 121.3869 119.3491 119.264 117.3033 121.0925 121.6042 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 13 13 2 2 14 14 3 3 15 15 3 3 16 16 4 4 17 17 1 1 6 6 7 7 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 6 7 6 7 8 13 8 13 9 14 9 14 10 15 10 15 11 16 11 16 9 17 9 17 8 18 8 18 1 12 1 12 12 19 12 19 5 18 5 18 11 20 11 20 10 20 10 -179.9264 0.0777 0.1169 -179.879 -180.0473 0.0301 -0.0841 -180.0067 179.9929 0.0084 0.0299 180.0454 180.0051 0.0136 0.0011 -179.9904 -180.0019 0.0084 0.0022 -179.9875 0.1038 180.0537 180.0189 -0.0312 0.0336 -180.0045 180.0166 -0.0214 -179.9989 -0.0031 -0.0072 179.9886 -0.0035 -179.9978 179.9863 -0.008 -0.0851 -180.0463 -180.034 0.0048 179.9976 -0.0044 0.0018 -180.0001 0.0015 -179.9965 179.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:8,9,11,12,7,4,5,6,10,3,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s1s6;s7;s10s11;s4;s5;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.138587 0.000000 3.992571 1.424973 0.000000 6.469047 1.416242 2.531177 0.000000 5.438563 1.416088 2.531848 2.291308 0.000000 2.686983 2.453319 1.409762 3.790197 2.961170 0.000000 4.502872 2.458061 1.411079 2.966601 3.794359 2.442608 0.000000 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6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22405 0.97435 1.00993 1.08688 0.92745 1.79513 1.79154 1.80232 0.22747 0.22771 0.22762 0.83174 0.78663 0.91522 0.77432 0.70286 0.96531 1.15920 0.83103 0.83034 0.72387 0.97969 0.98745 1.11770 0.08422 0.10504 0.41464 1.17437 0.81412 0.77088 0.26349 0.82280 0.95524 0.80755 -0.10189 -0.24992 0.19524 1.17432 0.81431 0.75863 0.43735 0.84959 0.90635 0.85556 -0.00395 0.11705 0.26281 1.17432 0.81431 0.75863 0.43793 0.91383 0.84224 0.85571 0.01515 0.09765 0.26220 1.17426 0.81403 0.74497 0.52680 0.90597 0.94004 0.81114 -0.02490 0.18185 0.23656 1.17429 0.81412 0.74843 0.52781 0.93696 0.91569 0.79726 0.09225 0.11915 0.25154 1.17434 0.81424 0.75098 0.52136 0.94041 0.89683 0.80131 0.13168 0.01836 0.26320 1.17434 0.81424 0.75098 0.52178 0.92075 0.91668 0.80100 0.07781 0.07207 0.26287 1.17438 0.81390 0.75220 0.63531 0.89722 0.86786 0.83117 -0.03065 -0.04130 0.25167 1.17439 0.81409 0.75623 0.52154 0.92320 0.94460 0.75121 -0.02625 0.11281 0.23761 1.17433 0.81410 0.75109 0.51588 0.95077 0.89779 0.79050 0.17019 -0.03711 0.23109 0.52048 0.23584 0.52037 0.23589 0.51378 0.23199 0.51817 0.24859 0.52022 0.22652 0.52017 0.22638 0.51657 0.24820 0.51373 0.22652 0.2972 -1.4709 0.0007 1.5006 -75.0626 -67.9507 -82.9421 4.5644 -0.0005 0.0040 0.2558 7.3678 -7.6236 4.5644 -0.0005 0.0040 82.9932 -44.8205 0.0716 29.2157 -30.2620 -0.0077 17.2516 -10.3277 0.0283 -0.0026 -2744.7902 -743.3971 -92.0727 183.6725 -0.1748 140.0146 0.0674 -0.0709 0.0480 -585.8609 -549.5359 -164.6985 0.0390 -0.0197 32.8435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:8,9,11,12,7,4,5,6,10,3,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s1s6;s7;s10s11;s4;s5;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.243511 0.000000 4.106529 1.429156 0.000000 6.572493 1.409654 2.527539 0.000000 5.521709 1.409489 2.531243 2.280595 0.000000 2.777938 2.469907 1.420010 3.798749 2.976722 0.000000 4.618222 2.478657 1.420563 2.984238 3.807336 2.446692 0.000000 7.474208 2.275262 3.657914 1.393254 2.287919 4.722875 4.341315 0.000000 6.914990 2.275004 3.659383 2.287576 1.393285 4.333411 4.731241 1.443742 0.000000 1.825381 3.745934 2.436214 4.962352 4.379799 1.404133 2.792943 6.021194 5.727831 0.000000 4.096737 3.765183 2.454161 4.392902 4.984028 2.818261 1.409282 5.742476 6.040162 2.408454 0.000000 2.793762 4.290790 2.861639 5.244118 5.245620 2.468873 2.461256 6.488321 6.488968 1.406921 1.413214 0.000000 6.928940 2.188755 2.832744 1.085646 3.312579 4.236982 2.737379 2.245000 3.352567 5.191501 4.094274 5.178536 0.000000 4.908450 2.189549 2.840538 3.313074 1.085696 2.733682 4.246567 3.352688 2.244374 4.088642 5.217164 5.183146 4.295432 0.000000 2.870972 2.728647 2.198558 4.138209 2.675715 1.091378 3.449754 4.778310 4.064790 2.157458 3.909067 3.441336 4.796119 2.059845 0.000000 5.710314 2.728637 2.191061 2.674763 4.138042 3.445214 1.092287 4.063742 4.777426 3.884956 2.160418 3.438530 2.056890 4.797578 4.370437 0.000000 8.551315 3.325787 4.662987 2.211055 3.342703 5.789971 5.183508 1.088922 2.272457 7.062364 6.592520 7.445621 2.715073 4.382204 5.867206 4.729770 0.000000 7.600270 3.325363 4.665075 3.342399 2.210727 5.175931 5.798258 2.272522 1.088877 6.580004 7.081981 7.446565 4.382303 2.713469 4.730700 5.866277 2.755691 0.000000 4.963154 4.643288 3.441593 5.041267 5.940729 3.913134 2.167353 6.429058 6.898149 3.404593 1.094892 2.169960 4.530423 6.256750 5.003954 2.473934 7.177502 7.965382 0.000000 2.932762 5.383681 3.954546 6.317661 6.314515 3.456285 3.457128 7.576614 7.574838 2.182240 2.193305 1.092953 6.194148 6.189846 4.334683 4.345060 8.524083 8.520934 2.521312 0.000000 1.8480343 0.4411324 0.3561243 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 142 142 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21596 LenC2= 3959 LenP2D= 13768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.86D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -899.757008124712 -899.787324762574 -0.030316637862 -899.930880866078 -0.143556103504 -899.927342694581 0.003538171497 -899.971716397747 -0.044373703166 -899.972903434671 -0.001187036924 -899.972993398426 -0.000089963755 -899.973018629748 -0.000025231322 -899.973020884503 -0.000002254755 -899.973055912542 -0.000035028039 -899.973055986208 -0.000000073665 -899.973055967174 0.000000019034 -899.973056112712 -0.000000145538 -899.973056115544 -0.000000002831 -899.973056115719 -0.000000000176 -899.973056115754 -0.000000000035 -899.973056115741 0.000000000014 -899.973056116 17 8.969201195853e+02 -3.509818433439e+03 1.015457562233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16931639e-01 -5.78704485e-01 2.82138470e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.028664904 0.034679954 -0.000014240 0.005932771 0.001317943 -0.000150065 0.010216506 0.001135039 0.000045189 -0.006085610 0.009861472 0.000126326 -0.002505167 -0.011262845 0.000039222 0.006506483 -0.000404582 0.000003199 0.007027148 -0.002990318 -0.000002537 -0.001700492 0.001830762 -0.000066343 -0.000871637 -0.002156690 0.000047341 0.014879920 -0.017044774 0.000000123 -0.002918404 -0.009330702 -0.000007796 -0.007398026 -0.004784471 0.000001246 -0.002060777 -0.008079807 -0.000014390 -0.004489652 0.006795110 -0.000006206 -0.001209433 0.001023474 0.000004111 0.000600948 -0.001721216 0.000008162 0.009935820 -0.007256101 -0.000015059 0.006868666 0.010154498 -0.000002622 -0.000766610 -0.002013660 0.000002117 -0.003297548 0.000246912 0.000002223 0.034679954 0.007843240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.978777216436 -899.978817954299 -0.000040737863 -899.978812645127 0.000005309172 -899.978821591842 -0.000008946715 -899.978821662531 -0.000000070689 -899.978821731277 -0.000000068746 -899.978821732198 -0.000000000921 -899.978821732522 -0.000000000324 -899.978821732544 -0.000000000022 -899.978821732559 -0.000000000015 -899.978821733 10 8.964601601896e+02 -3.493252080783e+03 1.007437378580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708313 -14.067656 -9.977982 -9.976702 -9.930080 -9.929759 -9.929258 -9.929074 -9.925794 -9.925538 -9.899019 -9.898763 -9.187328 -7.013112 -6.999349 -6.999010 -0.917608 -0.819276 -0.775914 -0.736447 -0.691807 -0.672684 -0.661471 -0.585385 -0.566980 -0.519224 -0.509431 -0.506079 -0.464259 -0.434551 -0.418983 -0.403117 -0.395843 -0.394671 -0.385616 -0.352357 -0.351069 -0.348743 -0.338488 -0.330001 -0.298305 -0.274637 -0.263308 -0.233920 -0.205227 -0.197695 -0.066174 -0.057607 -0.022289 -0.001173 0.030768 0.070499 0.090507 0.101781 0.105753 0.119253 0.127830 0.131822 0.135756 0.154446 0.162339 0.187532 0.196807 0.206388 0.227057 0.245363 0.245450 0.260431 0.281253 0.281348 0.293387 0.296394 0.297389 0.321245 0.335568 0.341049 0.346321 0.352100 0.363464 0.368177 0.379553 0.380158 0.386067 0.397078 0.402823 0.409380 0.413339 0.419853 0.432805 0.444890 0.458960 0.466222 0.470173 0.508521 0.570422 0.588916 0.592407 0.604127 0.617905 0.628552 0.634727 0.634891 0.668570 0.680573 0.691266 0.748665 0.771247 0.836777 0.840111 0.881487 0.908629 0.914221 0.952220 0.968858 0.977122 1.003874 1.027724 1.055240 1.090613 1.118807 1.153040 1.198399 1.236829 1.309980 1.328902 1.441656 1.452723 1.499807 5.869631 5.902762 5.906712 8.811791 22.246507 22.381789 22.468168 22.516152 22.545712 22.621399 22.624361 22.679360 22.736635 22.757500 31.490958 217.714105 137.016882 22.045499 15.956193 15.957010 15.953297 15.955770 15.956313 15.956380 15.954847 15.954618 15.956524 15.955786 21.398102 20.479057 20.497560 20.497575 1.853784 1.842635 2.205123 1.756469 1.816476 1.777837 1.792236 1.616629 1.578158 1.491207 1.661104 1.166059 1.209562 1.399290 1.526962 1.398240 1.144919 1.454363 1.526802 1.373303 1.176854 1.464617 1.377474 1.603132 1.642506 2.396872 1.197989 1.652789 1.427869 1.207406 1.436348 1.483459 2.657029 1.686577 1.449545 1.327105 1.867313 1.345937 1.489521 1.532658 1.206609 1.332861 1.245023 1.100878 1.534701 1.716720 1.217919 1.672524 1.130436 1.279574 1.286647 1.184542 1.462383 1.292339 1.764014 1.365885 1.223470 1.358657 1.593996 1.386979 1.601901 1.613813 1.757361 1.456649 1.534786 1.760933 2.144448 2.005690 2.177987 1.749115 1.963250 2.583434 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22402 0.97464 1.01028 1.08792 0.93102 1.79469 1.79034 1.80249 0.22792 0.22826 0.22790 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0.51275 0.24208 0.51271 0.24174 0.51460 0.25137 0.51087 0.22849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N C C C C C C C C C C H H H H H H H H -0.060431 -0.222676 0.530414 -0.167479 -0.167145 -0.302309 -0.369082 -0.306422 -0.306197 -0.104867 -0.209132 -0.265595 0.238217 0.239472 0.255219 0.232617 0.245174 0.245551 0.234028 0.260643 0.00000 1.88986751e-01 -6.90491580e-01 4.92586749e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4804 -1.7551 0.0013 1.8196 -76.0124 -68.1310 -83.3498 5.4360 -0.0084 0.0067 -0.1814 7.7001 -7.5187 5.4360 -0.0084 0.0067 86.2128 -48.6631 0.1224 31.1303 -34.5172 0.0266 18.0434 -11.3692 0.0582 0.0322 -2821.8417 -772.2358 -92.8783 206.1067 -0.4224 157.4254 0.1342 -0.2288 0.1185 -602.1312 -563.7892 -170.7130 0.1469 -0.0818 37.7341 0 -899.9788217 5.719E-9 1.547E-4 -0.1348302,5.7248211,-5.5899909,4.0415479,-0.0062662,0.0050001 C01 [X(C10H8Cl1N1)] 0.1889868 -0.6904916 0.0004926 @ 0.000069247 -0.000108545 0.000000780 -0.000045738 -0.000109176 0.000115390 0.000111670 -0.000163024 0.000022739 0.000221717 -0.000441219 -0.000188211 -0.000011183 0.000423595 0.000001902 0.000023731 0.000587467 -0.000005662 -0.000078083 -0.000017366 0.000000637 -0.000222314 0.000022703 0.000171040 -0.000157090 -0.000057360 -0.000118054 0.000044228 -0.000284616 -0.000003116 0.000167263 -0.000150294 0.000000479 -0.000308733 0.000339838 0.000000543 0.000037778 -0.000009595 -0.000017844 -0.000024592 0.000027851 0.000006788 0.000102775 -0.000070881 -0.000003746 0.000056117 0.000052878 0.000000614 -0.000102656 0.000080172 0.000023328 -0.000067846 -0.000098540 -0.000006343 0.000065125 -0.000024205 -0.000000449 0.000118583 0.000000319 -0.000000816 169.56669999999997 AuxInfo=1/0/N:8,9,11,12,7,4,5,6,10,3,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s1s6;s7;s10s11;s4;s5;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000272421 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.56669999999997 0 1 AuxInfo=1/0/N:8,9,11,12,7,4,5,6,10,3,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s1s6;s7;s10s11;s4;s5;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26175.inp" -scrdir="/scratch/" chk=000272421-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 000272421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000591 0.000161 0.007850 0.002364 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.537888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.3757275017 144 332 144 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:8,9,11,12,7,4,5,6,10,3,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s1s6;s7;s10s11;s4;s5;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.243512 0.000000 4.106529 1.429156 0.000000 6.572493 1.409653 2.527539 0.000000 5.521709 1.409489 2.531243 2.280594 0.000000 2.777938 2.469907 1.420010 3.798749 2.976721 0.000000 4.618222 2.478658 1.420563 2.984238 3.807336 2.446692 0.000000 7.474208 2.275261 3.657914 1.393254 2.287919 4.722874 4.341315 0.000000 6.914990 2.275004 3.659383 2.287576 1.393285 4.333410 4.731241 1.443742 0.000000 1.825380 3.745934 2.436214 4.962352 4.379799 1.404133 2.792943 6.021194 5.727831 0.000000 4.096737 3.765183 2.454161 4.392902 4.984028 2.818262 1.409282 5.742476 6.040162 2.408455 0.000000 2.793762 4.290790 2.861639 5.244117 5.245619 2.468873 2.461255 6.488320 6.488968 1.406921 1.413214 0.000000 6.928940 2.188755 2.832745 1.085646 3.312578 4.236981 2.737379 2.245000 3.352567 5.191501 4.094274 5.178536 0.000000 4.908450 2.189550 2.840538 3.313075 1.085696 2.733681 4.246568 3.352689 2.244374 4.088642 5.217165 5.183146 4.295433 0.000000 2.870972 2.728648 2.198557 4.138209 2.675715 1.091378 3.449754 4.778310 4.064790 2.157458 3.909067 3.441336 4.796119 2.059845 0.000000 5.710314 2.728637 2.191061 2.674762 4.138041 3.445214 1.092287 4.063741 4.777425 3.884957 2.160418 3.438530 2.056890 4.797578 4.370437 0.000000 8.551315 3.325787 4.662987 2.211055 3.342703 5.789971 5.183508 1.088923 2.272457 7.062364 6.592521 7.445621 2.715074 4.382204 5.867206 4.729770 0.000000 7.600270 3.325363 4.665075 3.342399 2.210727 5.175930 5.798258 2.272523 1.088877 6.580003 7.081982 7.446565 4.382304 2.713469 4.730700 5.866277 2.755691 0.000000 4.963154 4.643288 3.441593 5.041267 5.940728 3.913134 2.167352 6.429057 6.898149 3.404593 1.094892 2.169960 4.530423 6.256750 5.003953 2.473935 7.177502 7.965382 0.000000 2.932762 5.383682 3.954546 6.317661 6.314515 3.456286 3.457128 7.576614 7.574838 2.182241 2.193306 1.092954 6.194148 6.189847 4.334683 4.345061 8.524084 8.520934 2.521313 0.000000 C10H8ClN 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 0 169.56669999999997 AuxInfo=1/0/N:8,9,11,12,7,4,5,6,10,3,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s1s6;s7;s10s11;s4;s5;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.8480344 0.4411324 0.3561244 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21596 LenC2= 3959 LenP2D= 13768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.86D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -899.778088116748 -899.801499713355 -0.023411596607 -899.939079840471 -0.137580127116 -899.933985867395 0.005093973076 -899.977307444576 -0.043321577181 -899.978673118639 -0.001365674063 -899.978774573769 -0.000101455130 -899.978801751602 -0.000027177834 -899.978804614813 -0.000002863210 -899.978831245017 -0.000026630204 -899.978831233676 0.000000011341 -899.978831295685 -0.000000062009 -899.978831412558 -0.000000116873 -899.978831417313 -0.000000004755 -899.978831417603 -0.000000000291 -899.978831417659 -0.000000000056 -899.978831417663 -0.000000000003 -899.978831418 17 8.964598699907e+02 -3.493251250269e+03 1.007436821359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032356. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 4.46D+02 1.58D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 5.83D+01 1.99D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 5.20D-01 1.14D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 2.04D-04 1.67D-03. 50 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 6.76D-08 3.06D-05. 10 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 7.74D-12 3.23D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 1.04D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.140 5.450 130.416 0.024 -0.013 46.313 357.330 6.180 272.797 0.059 -0.023 66.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620S 2018-03-14T15:40:59.000+01:00 -100.70833 -14.06766 -9.97799 -9.97672 -9.93009 -9.92977 -9.92926 -9.92907 -9.92580 -9.92555 -9.89902 -9.89876 -9.18735 -7.01313 -6.99937 -6.99903 -0.91761 -0.81929 -0.77592 -0.73645 -0.69181 -0.67269 -0.66147 -0.58539 -0.56699 -0.51923 -0.50943 -0.50608 -0.46427 -0.43456 -0.41899 -0.40312 -0.39585 -0.39467 -0.38562 -0.35236 -0.35108 -0.34875 -0.33849 -0.33001 -0.29831 -0.27464 -0.26331 -0.23393 -0.20523 -0.19770 -0.06618 -0.05762 -0.02230 -0.00119 0.03076 0.07049 0.09050 0.10177 0.10574 0.11924 0.12782 0.13181 0.13575 0.15440 0.16234 0.18752 0.19679 0.20637 0.22703 0.24530 0.24537 0.26036 0.28123 0.28132 0.29338 0.29635 0.29739 0.32122 0.33558 0.34104 0.34631 0.35206 0.36345 0.36816 0.37954 0.38010 0.38602 0.39702 0.40283 0.40936 0.41335 0.41985 0.43279 0.44491 0.45898 0.46619 0.47016 0.50853 0.57041 0.58891 0.59243 0.60413 0.61790 0.62855 0.63472 0.63489 0.66858 0.68060 0.69125 0.74868 0.77119 0.83677 0.84008 0.88147 0.90863 0.91421 0.95223 0.96882 0.97712 1.00381 1.02768 1.05522 1.09061 1.11879 1.15302 1.19839 1.23680 1.30996 1.32888 1.44166 1.45272 1.49980 5.86967 5.90279 5.90671 8.81176 22.24650 22.38179 22.46817 22.51614 22.54570 22.62140 22.62435 22.67935 22.73663 22.75749 31.49096 217.71408 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 Cl N C C C C C C C C C C H H H H H H H H -0.060455 -0.222478 0.530151 -0.167523 -0.167232 -0.302142 -0.369218 -0.306461 -0.306179 -0.104859 -0.209123 -0.265564 0.238234 0.239533 0.255224 0.232650 0.245204 0.245541 0.234055 0.260640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C C C C C C C -0.060455 -0.222478 0.530151 0.070711 0.072301 -0.046918 -0.136568 -0.061256 -0.060637 -0.104859 0.024932 -0.004924 0.00000 -2.77904925e-01 6.59905973e-01 3.02282271e-04 1.94139747e+02 5.45048144e+00 1.30415659e+02 2.36377136e-02 -1.33562123e-02 4.63133768e+01 -56.8872 0.0006 0.0021 0.0023 1.5263 3.8396 12.1162 101.4381 137.6515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.8819 101.4353 137.6490 175.6712 252.2976 275.7181 355.3907 391.5162 432.5833 466.5566 554.6672 600.8426 616.4718 649.4785 670.8809 673.1697 723.4289 734.5113 776.6495 833.8962 858.9957 860.3796 881.8446 886.3199 921.8523 968.2763 979.4771 1022.3120 1073.8793 1077.0613 1079.7498 1099.9115 1134.8844 1190.3833 1261.7901 1276.9244 1308.3553 1331.7906 1381.8828 1405.9583 1437.3842 1467.1715 1495.9783 1528.1472 1581.7436 1614.1385 3147.1934 3175.5681 3184.1240 3189.1980 3209.7294 3225.1326 3253.7818 3263.1623 3.3046 4.7072 7.5108 5.1289 4.2607 5.5440 8.2069 7.3818 3.0162 4.6007 4.5721 2.5198 2.5491 6.9462 2.0596 1.4627 1.4263 8.1010 1.4041 1.3497 5.7652 1.5447 1.4245 1.3559 3.5100 1.3336 5.7311 1.8417 2.4046 1.2796 1.7112 1.7075 1.6802 1.1282 1.5527 1.7528 1.9447 2.3897 9.4335 3.3466 3.2253 3.3325 3.0686 4.6763 6.6644 6.7622 1.0878 1.0925 1.0972 1.0931 1.0902 1.0965 1.0986 1.1076 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