Gaussian 09 GINC-KIMIK2034 CBGUSER 000271560 EM64L-G09RevD.01 15-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 171.51809999999995 0 1 AuxInfo=1/0/N:11,8,7,9,10,1,6,5,3,4,2/CRV:4.3,5.3,9.1,10.1/rA:20ClOO1O1NNCCC3C3CHHHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s4s5s6;s2;s7;s8;s8;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23759.inp" -scrdir="/scratch/" chk=000271560.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11 8 9 11 9 10 7 10 15 10 19 20 8 9 12 13 14 16 17 18 1.782 1.3732 1.4547 1.203 1.2213 1.4778 1.423 1.027 1.4075 1.0084 1.0143 1.532 1.5346 1.1345 1.1107 1.1083 1.0947 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 10 10 10 19 5 5 5 8 8 9 1 1 1 7 7 13 2 2 3 4 4 5 2 2 2 16 16 17 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 10 15 15 19 20 20 8 9 12 9 12 12 7 13 14 13 14 14 3 7 7 5 6 6 16 17 18 17 18 18 116.757 116.6258 114.3293 119.8348 121.0583 116.0511 114.2697 113.5666 106.459 108.7312 109.2601 108.7853 109.9966 109.196 108.6152 108.4801 110.9596 111.5585 107.9518 123.4889 107.3461 129.1618 122.3316 122.1206 115.547 109.6311 102.445 109.4209 112.0148 110.8855 112.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 10 10 10 15 15 15 7 7 15 15 19 19 20 20 5 5 5 9 9 9 12 12 12 5 5 8 8 12 12 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 7 16 17 18 8 9 12 8 9 12 4 6 4 6 4 5 4 5 1 13 14 1 13 14 1 13 14 2 3 2 3 2 3 0.9377 -178.4641 -58.8779 -177.9738 62.9316 -79.784 159.9433 41.4734 67.085 -53.1877 -171.6577 -10.6203 169.6932 -155.5831 24.7303 -159.6835 20.0038 -13.7407 165.9466 -62.2786 57.4121 177.8247 56.397 176.0877 -63.4997 176.4943 -63.815 56.5976 -147.6594 32.984 89.3265 -90.03 -30.024 150.6194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 120 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= 3916 NPrTT= 19563 LenC2= 3630 LenP2D= 12306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.50D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00342 0.00502 0.00718 0.00880 0.00990 0.01358 0.01519 0.02063 0.04060 0.04912 0.05292 0.05369 0.05562 0.05859 0.06642 0.10194 0.10678 0.15574 0.15915 0.15973 0.16018 0.16027 0.16043 0.16133 0.16327 0.18159 0.18526 0.21517 0.22428 0.23618 0.24877 0.25111 0.25317 0.25734 0.26994 0.29143 0.30679 0.32259 0.32601 0.33078 0.34200 0.34283 0.34342 0.35990 0.38466 0.42897 0.43380 0.44481 0.45666 0.46687 0.50561 0.85378 1.00112 RFO step: Lambda=-2.78250629D-07. 1 2 3 0.00135704 0.00000159 0.00000000 0.00000579 0.00000558 0.00000558 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.56725 2.61268 2.80857 2.36606 2.40677 2.75100 2.62978 1.93273 2.62823 1.92259 1.92064 2.91668 2.89642 2.09922 2.07540 2.07640 2.08329 2.07533 2.08306 2.02299 2.08834 2.03430 2.15892 2.15942 2.03952 2.08406 1.99164 1.88583 1.90690 1.95293 1.82823 1.89568 1.93905 1.85771 1.84912 1.91691 1.94116 1.95743 2.16973 1.93164 2.18181 2.12693 2.13865 2.01760 1.92042 1.82668 1.91692 1.94292 1.91213 1.94331 0.04155 -3.09749 -1.06740 3.12667 1.03887 -1.29544 2.80367 0.74418 1.90497 -0.27911 -2.33860 0.02329 -3.11913 3.10165 -0.04077 3.13054 -0.01021 0.01006 -3.13069 -1.12865 0.92195 3.09928 1.01941 3.07001 -1.03584 3.06994 -1.16265 1.01468 -3.06817 0.07600 1.00814 -2.13088 -1.00151 2.14266 0.00002 0.00003 0.00005 -0.00016 -0.00011 0.00014 0.00011 -0.00006 0.00009 0.00003 0.00005 0.00006 0.00005 -0.00008 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00002 0.00004 -0.00002 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00005 -0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00009 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00006 -0.00002 0.00002 0.00007 0.00001 -0.00001 0.00007 -0.00005 -0.00001 0.00000 0.00006 -0.00008 0.00001 -0.00007 0.00006 -0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00020 -0.00034 -0.00005 -0.00003 -0.00004 -0.00014 -0.00011 -0.00015 -0.00017 -0.00014 -0.00019 -0.00042 0.00067 -0.00039 0.00069 0.00061 -0.00048 0.00061 -0.00048 0.00011 0.00007 0.00002 0.00009 0.00005 0.00000 0.00017 0.00013 0.00008 0.00021 -0.00033 0.00023 -0.00032 0.00017 -0.00037 -0.00020 0.00008 0.00015 -0.00013 -0.00011 0.00042 0.00028 -0.00012 0.00015 0.00004 0.00008 0.00021 0.00013 -0.00015 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00026 -0.00004 0.00020 -0.00015 -0.00003 0.00017 -0.00020 0.00001 0.00013 0.00001 -0.00020 -0.00024 0.00031 0.00004 0.00005 0.00020 -0.00004 -0.00011 -0.00013 -0.00014 0.00002 0.00012 0.00002 -0.00020 0.00018 -0.00013 0.00022 0.00013 -0.00010 -0.00008 -0.00003 0.00020 -0.00022 -0.00094 -0.00088 -0.00103 -0.00098 -0.00083 -0.00127 -0.00120 -0.00104 -0.00148 -0.00100 -0.00079 -0.00076 -0.00054 -0.00249 -0.00271 0.00131 0.00110 0.00004 0.00010 -0.00017 0.00006 0.00012 -0.00015 0.00018 0.00024 -0.00003 0.00091 0.00049 0.00095 0.00052 0.00116 0.00074 -0.00017 0.00007 0.00014 -0.00013 -0.00012 0.00036 0.00025 -0.00013 0.00017 0.00005 0.00009 0.00021 0.00009 -0.00022 0.00003 0.00004 0.00001 0.00001 -0.00001 0.00024 -0.00010 0.00026 -0.00014 -0.00002 0.00016 -0.00021 0.00001 0.00012 -0.00005 -0.00021 -0.00022 0.00038 0.00005 0.00004 0.00028 -0.00009 -0.00012 -0.00013 -0.00008 -0.00006 0.00014 -0.00003 -0.00013 0.00017 -0.00014 0.00018 0.00015 -0.00009 -0.00007 -0.00002 0.00040 -0.00056 -0.00098 -0.00091 -0.00107 -0.00112 -0.00094 -0.00143 -0.00136 -0.00118 -0.00167 -0.00142 -0.00012 -0.00115 0.00015 -0.00188 -0.00319 0.00192 0.00061 0.00015 0.00017 -0.00015 0.00014 0.00016 -0.00016 0.00035 0.00037 0.00005 0.00112 0.00015 0.00117 0.00021 0.00133 0.00037 3.56708 2.61275 2.80871 2.36594 2.40665 2.75137 2.63003 1.93259 2.62840 1.92264 1.92073 2.91690 2.89651 2.09900 2.07542 2.07644 2.08330 2.07534 2.08305 2.02323 2.08824 2.03456 2.15878 2.15939 2.03968 2.08385 1.99165 1.88595 1.90684 1.95272 1.82801 1.89605 1.93910 1.85775 1.84940 1.91682 1.94104 1.95730 2.16965 1.93159 2.18195 2.12689 2.13852 2.01777 1.92028 1.82687 1.91707 1.94283 1.91205 1.94329 0.04194 -3.09805 -1.06838 3.12576 1.03780 -1.29656 2.80273 0.74275 1.90360 -0.28030 -2.34027 0.02187 -3.11925 3.10050 -0.04062 3.12866 -0.01341 0.01199 -3.13008 -1.12850 0.92212 3.09913 1.01956 3.07018 -1.03600 3.07029 -1.16227 1.01474 -3.06705 0.07615 1.00931 -2.13067 -1.00018 2.14302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000041 0.006539 0.001357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.141283e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11 8 9 11 9 10 7 10 15 10 19 20 8 9 12 13 14 16 17 18 1.8877 1.3826 1.4862 1.2521 1.2736 1.4558 1.3916 1.0228 1.3908 1.0174 1.0164 1.5434 1.5327 1.1109 1.0983 1.0988 1.1024 1.0982 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 7 7 10 10 10 19 5 5 5 8 8 9 1 1 1 7 7 13 2 2 3 4 4 5 2 2 2 16 16 17 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 10 15 15 19 20 20 8 9 12 9 12 12 7 13 14 13 14 14 3 7 7 5 6 6 16 17 18 17 18 18 115.9089 119.6532 116.557 123.6972 123.7254 116.856 119.4077 114.1127 108.05 109.2571 111.8946 104.7498 108.6144 111.0994 106.4389 105.9469 109.831 111.2202 112.1523 124.3162 110.675 125.0087 121.8639 122.5358 115.6002 110.0319 104.6612 109.8314 111.3212 109.5567 111.3435 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 9 9 9 10 10 10 15 15 15 7 7 15 15 19 19 20 20 5 5 5 9 9 9 12 12 12 5 5 8 8 12 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 3 7 16 17 18 8 9 12 8 9 12 4 6 4 6 4 5 4 5 1 13 14 1 13 14 1 13 14 2 3 2 3 2 2.3806 -177.473 -61.1574 179.145 59.5229 -74.223 160.6383 42.6386 109.1467 -15.992 -133.9917 1.3345 -178.713 177.7114 -2.3362 179.3669 -0.5852 0.5765 -179.3755 -64.667 52.8236 177.5755 58.408 175.8987 -59.3495 175.8946 -66.6148 58.1371 -175.7932 4.3545 57.7619 -122.0904 -57.3823 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.51809999999995 AuxInfo=1/0/N:11,8,7,9,10,1,6,5,3,4,2/CRV:4.3,5.3,9.1,10.1/rA:20ClOO1O1NNCCC3C3CHHHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s4s5s6;s2;s7;s8;s8;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.964329 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0.07149 0.04837 -0.00112 -0.00478 -0.00023 0.00191 0.00044 0.00679 0.00041 0.00410 0.00143 -0.00774 0.01233 0.00069 -0.00053 -0.00015 0.00031 0.00000 0.00010 0.00004 0.00007 0.00056 0.00056 0.00042 0.00034 0.00052 0.00013 0.00016 0.00003 -0.00003 -0.00015 -0.00019 -0.00189 0.00586 0.00114 -0.00629 0.01129 0.00683 0.00789 0.00889 -0.02203 -0.04981 0.00294 0.00257 -0.07896 -0.03727 -0.08965 -0.03547 0.04541 0.00434 -0.03811 0.03955 -0.03428 0.03673 -0.03476 -0.01845 0.00560 -0.00666 -0.00243 -0.00317 -0.00049 -0.01761 -0.00011 -0.01501 0.03005 0.12241 -0.03018 0.45973 -0.61902 0.43801 -0.70026 -0.42792 1.28399 -0.13149 0.62589 0.34338 -0.39432 0.02223 0.07189 -0.76834 0.07008 0.01446 0.08551 -0.01224 -0.14823 0.25200 -0.03207 0.21319 0.52933 0.16927 -0.12506 -0.16607 0.10795 0.84426 -0.03410 -0.35862 -0.10699 0.32148 -0.29374 0.10295 -0.62747 -0.00244 0.08511 0.12227 0.42453 -0.18987 -0.16835 0.16504 -0.35604 -0.57864 -0.70850 -0.78199 -0.68570 0.28422 0.56562 0.12603 -0.14661 0.04517 -0.77802 0.16839 -0.58269 -1.62170 -0.81337 0.62576 0.17225 0.04851 0.17467 0.04006 -0.26930 -0.09776 -0.02866 0.14192 0.23159 0.74505 0.19595 0.05171 -0.16242 -0.17691 -0.00123 0.00614 0.02793 0.00026 -0.02867 -0.01665 -0.00862 -0.00267 -0.01539 -0.03406 -0.01598 -0.00670 -0.00641 -0.01841 -0.00035 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.74381 1.22406 0.97368 1.01214 1.08155 0.92262 1.80267 1.79980 1.78627 0.22741 0.22753 0.22838 0.92159 0.88603 0.71723 0.95028 0.90351 0.58793 1.13236 0.85930 0.95135 0.87444 1.01793 1.23015 1.19106 0.17692 0.44389 0.37778 1.13246 0.85919 0.97658 0.82759 1.26653 1.04505 1.09891 0.40757 0.35963 0.20924 1.13242 0.85930 0.96786 0.83425 1.28730 1.07856 1.05610 0.43772 0.39468 0.21735 1.15921 0.83115 0.82556 0.72271 0.93577 1.19221 0.96584 0.12551 0.48109 0.14470 1.15915 0.83127 0.82788 0.73180 0.97202 1.17652 0.98875 0.21784 0.52371 0.19430 1.17434 0.81409 0.73033 0.60702 0.80888 0.87656 0.91360 0.02071 0.04516 0.22420 1.17435 0.81408 0.73054 0.77181 0.98571 0.86518 0.78687 0.32721 0.11489 0.05944 1.17456 0.81389 0.80436 0.22067 0.87328 0.75216 0.84779 0.04981 0.15424 0.06563 1.17450 0.81446 0.79678 0.13481 0.85166 0.78027 0.86637 0.12308 0.14996 0.05714 1.17433 0.81431 0.75382 0.66576 0.71837 0.95546 0.97609 0.07738 0.18375 0.18697 0.49083 0.20421 0.50333 0.18957 0.50604 0.21157 0.48737 0.19573 0.51300 0.24404 0.51449 0.24966 0.51357 0.24405 0.50045 0.19771 0.49278 0.17800 0.7555 1.4424 0.5951 1.7337 -57.5028 -71.6413 -75.8115 -2.1784 -13.2726 4.8016 10.8158 -3.3228 -7.4930 -2.1784 -13.2726 4.8016 -8.9794 66.5420 -23.0263 -6.5768 53.3931 7.7866 -10.1815 18.1930 -17.5304 -10.4146 -1460.5838 -758.4703 -381.2490 -60.1935 -95.7602 7.6550 89.9081 -46.7378 71.4001 -392.5440 -390.9446 -179.7899 43.8579 -5.7035 -15.0769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.51809999999995 AuxInfo=1/0/N:11,8,7,9,10,1,6,5,3,4,2/CRV:4.3,5.3,9.1,10.1/rA:20ClOO1O1NNCCC3C3CHHHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s4s5s6;s2;s7;s8;s8;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.694893 0.000000 3.749108 2.330446 0.000000 4.532866 5.080222 4.900427 0.000000 3.286974 3.642883 2.727292 2.330228 0.000000 5.044687 5.969520 4.801212 2.337036 2.354467 0.000000 2.836080 2.399393 2.473630 2.790369 1.455769 3.702136 0.000000 1.887707 2.913613 3.557064 3.202285 2.517407 4.445948 1.543443 0.000000 3.210839 1.382569 1.252067 4.245350 2.418928 4.736826 1.532721 2.548679 0.000000 4.149348 4.812411 4.082933 1.273607 1.391619 1.390800 2.461801 3.196927 3.711039 0.000000 4.665990 1.486229 2.754947 6.499811 4.850773 7.156775 3.780854 4.287019 2.432292 6.114048 0.000000 3.782713 2.637454 3.180847 2.566961 2.102373 3.971496 1.110860 2.118789 2.161064 2.645691 4.061133 0.000000 2.437824 3.935268 4.446201 2.620407 2.734545 4.131932 2.176805 1.098252 3.494130 2.911754 5.351297 2.485008 0.000000 2.431156 2.618981 3.964790 3.992437 3.459046 5.466530 2.194819 1.098786 2.810719 4.158523 3.933022 2.446943 1.823059 0.000000 3.469022 3.835841 2.281060 3.264606 1.022755 2.591921 2.120524 3.183830 2.469756 2.135865 4.805464 2.909485 3.560229 4.099890 0.000000 5.451526 2.132305 2.740176 6.742372 5.040300 7.220649 4.153540 4.972778 2.732658 6.280462 1.102432 4.330437 5.993614 4.745556 4.898102 0.000000 5.220494 2.059416 3.816349 7.092562 5.678450 8.002014 4.455931 4.740745 3.305520 6.866919 1.098218 4.578453 5.771085 4.144557 5.755342 1.817102 0.000000 4.382240 2.129681 2.744039 6.903015 5.039201 7.330685 4.115740 4.468442 2.717800 6.384075 1.102306 4.645010 5.565265 4.216865 4.834204 1.801110 1.817239 0.000000 5.174294 6.134662 4.609015 3.264799 2.589472 1.017392 4.041535 4.872041 4.806544 2.130880 7.176606 4.485331 4.724056 5.916384 2.409072 7.177329 8.107055 7.238417 0.000000 5.818124 6.832911 5.790027 2.540434 3.268273 1.016360 4.512704 5.137161 5.656741 2.060209 8.072678 4.634894 4.646572 6.132447 3.601667 8.137655 8.876948 8.291532 1.756002 0.000000 1.2549567 0.5826701 0.4839963 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= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 3916 NPrTT= 19563 LenC2= 3624 LenP2D= 12282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.11D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -990.195120692372 -990.077533005263 0.117587687110 -990.375768407295 -0.298235402033 -990.400896033791 -0.025127626496 -990.450300100474 -0.049404066683 -990.453502307122 -0.003202206648 -990.454418533042 -0.000916225920 -990.454499572639 -0.000081039598 -990.454505514900 -0.000005942261 -990.454605468932 -0.000099954032 -990.454605546819 -0.000000077888 -990.454605569117 -0.000000022297 -990.454605651329 -0.000000082212 -990.454605659180 -0.000000007851 -990.454605660027 -0.000000000847 -990.454605660047 -0.000000000020 -990.454605660054 -0.000000000007 -990.454605660 17 9.873671656075e+02 -3.813641188612e+03 1.097294614109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.97238011e-01 5.67499056e-01 2.34140184e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004697414 -0.024462428 0.033962081 -0.002982683 -0.003003064 -0.017545588 0.008364318 0.009899142 0.068817734 -0.008518854 -0.007833337 -0.063988507 -0.010777100 -0.009277777 -0.005138896 0.007347035 0.003626586 -0.003194431 -0.006738411 0.018993147 -0.003853419 -0.008875652 0.002725432 -0.039329269 -0.016842878 -0.005380365 -0.063775338 0.009478013 0.007988720 0.060868732 0.004959269 0.001035305 -0.005686541 0.002017728 -0.007897412 0.018263082 0.003991589 0.004518489 0.003155727 -0.001804607 0.003165467 0.003347525 -0.000296896 0.003581177 -0.000329948 0.003011434 0.004162283 0.003505144 0.006555110 0.002051506 0.001008102 0.005503011 -0.001349095 0.003774224 0.004918436 0.001284704 0.011695760 -0.004006277 -0.003828480 -0.005556173 0.068817734 0.019463523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -990.475233305388 -990.475308672443 -0.000075367056 -990.475306388470 0.000002283974 -990.475309454482 -0.000003066013 -990.475309478837 -0.000000024355 -990.475309522547 -0.000000043710 -990.475309524484 -0.000000001936 -990.475309524636 -0.000000000152 -990.475309524647 -0.000000000011 -990.475309524643 0.000000000003 -990.475309525 10 9.868320859256e+02 -3.793998143307e+03 1.087871086443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -100.687322 -18.829642 -18.783972 -18.725680 -14.026418 -14.019797 -10.051026 -10.030120 -9.977826 -9.965536 -9.959262 -9.166000 -6.991704 -6.978274 -6.977861 -1.032546 -0.957930 -0.953196 -0.856829 -0.825631 -0.769054 -0.710573 -0.663653 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0.00109 0.01113 0.00201 -0.02721 0.01594 -0.00389 -0.00028 -0.01924 -0.02873 -0.01378 -0.00977 -0.00528 -0.02356 0.00017 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.74383 1.22404 0.97390 1.01244 1.08086 0.92857 1.80189 1.79721 1.78835 0.22791 0.22820 0.22880 0.90667 0.84751 0.73626 0.96312 0.89317 0.68689 1.13239 0.85929 0.95228 0.88884 0.98104 1.24283 1.19483 0.15388 0.45215 0.39967 1.13254 0.85915 0.97699 0.85700 1.29507 1.03216 1.04768 0.44574 0.34117 0.25078 1.13250 0.85924 0.96916 0.85618 1.27996 1.08448 1.02217 0.45183 0.40649 0.25678 1.15907 0.83129 0.81841 0.69045 0.94018 1.19863 0.99862 0.10590 0.47788 0.18686 1.15907 0.83138 0.81964 0.71977 0.97275 1.19390 0.98825 0.22598 0.52582 0.20661 1.17431 0.81410 0.73381 0.57778 0.81541 0.88782 0.91253 0.03349 0.03174 0.14812 1.17448 0.81405 0.73560 0.78058 0.98669 0.82582 0.77047 0.27859 0.10562 0.10132 1.17464 0.81394 0.80459 0.25219 0.85919 0.76110 0.81379 0.05624 0.15054 0.08064 1.17452 0.81452 0.79473 0.11941 0.85189 0.78106 0.85376 0.13107 0.14216 0.05309 1.17437 0.81432 0.75301 0.67676 0.71125 0.95462 0.96187 0.08389 0.18174 0.18441 0.50070 0.20418 0.50530 0.17932 0.50826 0.20943 0.48401 0.18060 0.50945 0.24460 0.51244 0.24861 0.50905 0.23977 0.49291 0.19750 0.48762 0.17022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O N N C C C C C H H H H H H H H H -0.069628 -0.257198 -0.238276 -0.318788 -0.407287 -0.643176 -0.129126 -0.573218 0.233146 0.283785 -0.496252 0.295112 0.315385 0.282306 0.335395 0.245945 0.238944 0.251178 0.309590 0.342165 0.00000 5.73102312e-01 7.99390796e-01 4.21605676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4567 2.0318 1.0716 2.7201 -55.8750 -76.3309 -72.8037 -1.1326 -14.2113 2.6943 12.4615 -7.9943 -4.4672 -1.1326 -14.2113 2.6943 2.3348 69.0836 -9.6861 -6.3078 44.7717 26.0073 -10.2899 18.6897 -16.3976 -9.1529 -1438.8534 -804.5338 -326.1659 -12.5922 -120.2906 19.2929 25.5100 -28.8416 22.4676 -442.6302 -379.1404 -179.1386 16.2073 -2.5014 -25.7505 0 -990.4753095 2.809E-9 7.598E-5 9.264838,-5.9436035,-3.3212344,-0.8420611,-10.5657543,2.0031249 C01 [X(C5H9Cl1N2O3)] 0.5731023 0.7993908 0.4216057 @ -0.000009109 -0.000010805 0.000009164 -0.000035206 0.000070314 -0.000031057 -0.000008843 -0.000029441 -0.000168787 0.000016167 0.000105097 0.000086563 0.000065992 0.000085054 0.000156810 -0.000003361 0.000104109 -0.000047561 0.000034282 0.000142470 -0.000231152 0.000042042 -0.000074223 0.000003823 0.000033971 -0.000088775 0.000273265 -0.000044265 -0.000197355 -0.000098796 0.000041668 -0.000034770 -0.000003301 -0.000014982 -0.000070120 0.000056729 -0.000008697 0.000012642 -0.000005150 -0.000007459 0.000021441 -0.000027726 -0.000045611 -0.000022790 -0.000045764 0.000001185 0.000002556 -0.000003415 0.000014974 0.000005310 0.000004523 0.000006105 0.000004040 0.000002064 -0.000017883 -0.000010562 0.000043778 -0.000060969 -0.000014192 0.000025992 171.51809999999995 AuxInfo=1/0/N:11,8,7,9,10,1,6,5,3,4,2/CRV:4.3,5.3,9.1,10.1/rA:20ClOO1O1NNCCC3C3CHHHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s4s5s6;s2;s7;s8;s8;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000271560 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H9ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.51809999999995 0 1 AuxInfo=1/0/N:11,8,7,9,10,1,6,5,3,4,2/CRV:4.3,5.3,9.1,10.1/rA:20ClOO1O1NNCCC3C3CHHHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s4s5s6;s2;s7;s8;s8;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24346.inp" -scrdir="/scratch/" chk=000271560-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000312 0.000083 0.012288 0.003274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.017372e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.8196723955 136 312 136 47 47 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 0 171.51809999999995 AuxInfo=1/0/N:11,8,7,9,10,1,6,5,3,4,2/CRV:4.3,5.3,9.1,10.1/rA:20ClOO1O1NNCCC3C3CHHHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s4s5s6;s2;s7;s8;s8;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.694894 0.000000 3.749109 2.330445 0.000000 4.532867 5.080222 4.900426 0.000000 3.286974 3.642883 2.727292 2.330229 0.000000 5.044687 5.969520 4.801212 2.337036 2.354467 0.000000 2.836080 2.399393 2.473629 2.790370 1.455769 3.702136 0.000000 1.887707 2.913614 3.557064 3.202284 2.517407 4.445947 1.543443 0.000000 3.210840 1.382568 1.252066 4.245350 2.418928 4.736826 1.532720 2.548679 0.000000 4.149348 4.812411 4.082933 1.273607 1.391619 1.390800 2.461801 3.196927 3.711039 0.000000 4.665990 1.486229 2.754946 6.499811 4.850772 7.156775 3.780853 4.287019 2.432291 6.114047 0.000000 3.782714 2.637454 3.180847 2.566961 2.102373 3.971496 1.110860 2.118789 2.161064 2.645691 4.061133 0.000000 2.437824 3.935268 4.446200 2.620407 2.734545 4.131931 2.176805 1.098252 3.494130 2.911754 5.351297 2.485009 0.000000 2.431156 2.618982 3.964790 3.992437 3.459046 5.466530 2.194819 1.098786 2.810719 4.158523 3.933022 2.446944 1.823059 0.000000 3.469022 3.835840 2.281060 3.264606 1.022755 2.591921 2.120524 3.183829 2.469755 2.135864 4.805463 2.909484 3.560228 4.099889 0.000000 5.451526 2.132304 2.740176 6.742371 5.040300 7.220649 4.153540 4.972778 2.732658 6.280461 1.102432 4.330437 5.993614 4.745556 4.898102 0.000000 5.220494 2.059416 3.816349 7.092562 5.678450 8.002014 4.455931 4.740746 3.305520 6.866919 1.098219 4.578454 5.771085 4.144558 5.755342 1.817102 0.000000 4.382240 2.129681 2.744039 6.903015 5.039201 7.330685 4.115740 4.468442 2.717800 6.384074 1.102306 4.645011 5.565265 4.216865 4.834204 1.801110 1.817239 0.000000 5.174294 6.134663 4.609015 3.264799 2.589473 1.017393 4.041536 4.872041 4.806544 2.130881 7.176606 4.485332 4.724056 5.916385 2.409073 7.177329 8.107056 7.238417 0.000000 5.818123 6.832911 5.790026 2.540434 3.268273 1.016360 4.512704 5.137160 5.656740 2.060208 8.072677 4.634894 4.646572 6.132447 3.601667 8.137655 8.876948 8.291531 1.756001 0.000000 C5H9ClN2O3 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 0 171.51809999999995 AuxInfo=1/0/N:11,8,7,9,10,1,6,5,3,4,2/CRV:4.3,5.3,9.1,10.1/rA:20ClOO1O1NNCCC3C3CHHHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s4s5s6;s2;s7;s8;s8;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.2549566 0.5826702 0.4839963 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= 3916 NPrTT= 19563 LenC2= 3624 LenP2D= 12282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.11D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -990.211834324690 -990.006793944233 0.205040380458 -990.382147828630 -0.375353884397 -990.447307577662 -0.065159749033 -990.470188454672 -0.022880877009 -990.474885100643 -0.004696645971 -990.475173658896 -0.000288558253 -990.475216997353 -0.000043338457 -990.475225960575 -0.000008963222 -990.475301637049 -0.000075676473 -990.475301388082 0.000000248967 -990.475301827711 -0.000000439629 -990.475301879148 -0.000000051437 -990.475301912629 -0.000000033481 -990.475301913733 -0.000000001104 -990.475301913921 -0.000000000188 -990.475301913928 -0.000000000007 -990.475301913937 -0.000000000009 -990.475301914 18 9.868321045521e+02 -3.793998116534e+03 1.087871037672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 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= 6.64D-15 1.59D-09 XBig12= 1.26D+02 4.37D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.64D-15 1.59D-09 XBig12= 3.36D+01 1.12D+00. 60 vectors produced by pass 2 Test12= 6.64D-15 1.59D-09 XBig12= 2.30D-01 8.57D-02. 60 vectors produced by pass 3 Test12= 6.64D-15 1.59D-09 XBig12= 1.75D-04 1.31D-03. 43 vectors produced by pass 4 Test12= 6.64D-15 1.59D-09 XBig12= 1.86D-08 1.62D-05. 3 vectors produced by pass 5 Test12= 6.64D-15 1.59D-09 XBig12= 9.60D-13 9.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 286 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.601 2.504 67.813 2.258 2.364 82.865 140.995 6.407 102.107 -0.566 10.871 179.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT574.900S 2018-03-15T18:53:20.000+01:00 -100.68732 -18.82964 -18.78397 -18.72568 -14.02643 -14.01980 -10.05103 -10.03012 -9.97783 -9.96554 -9.95926 -9.16600 -6.99170 -6.97827 -6.97786 -1.03255 -0.95793 -0.95320 -0.85683 -0.82563 -0.76905 -0.71057 -0.66365 -0.60327 -0.55644 -0.53197 -0.51561 -0.49037 -0.45633 -0.44874 -0.43782 -0.42216 -0.40961 -0.39937 -0.37939 -0.36978 -0.35991 -0.34894 -0.33770 -0.32167 -0.27867 -0.25975 -0.25407 -0.24986 -0.22634 -0.21934 -0.21170 -0.06694 -0.02535 0.00778 0.02414 0.04229 0.07916 0.09469 0.10452 0.11191 0.12112 0.14087 0.14438 0.15645 0.16754 0.17560 0.18640 0.19981 0.21216 0.21789 0.23286 0.26194 0.27205 0.27610 0.29183 0.30684 0.31541 0.32344 0.34531 0.35083 0.38269 0.39197 0.40098 0.41745 0.43646 0.45524 0.48442 0.50327 0.51590 0.53089 0.57668 0.58577 0.62106 0.63026 0.67307 0.68588 0.71012 0.73809 0.74629 0.76168 0.77665 0.79556 0.82381 0.82854 0.84054 0.86021 0.89177 0.90475 0.92410 0.93541 0.99895 1.03237 1.05160 1.06844 1.07505 1.08190 1.13135 1.15494 1.21070 1.26614 1.36195 1.47896 1.63615 1.67554 1.70740 5.90724 5.91682 5.93319 8.66214 22.34178 22.39190 22.48945 22.55503 22.60386 31.44503 31.48208 41.48517 41.51688 41.55463 217.53487 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 O O O N N C C C C C H H H H H H H H H -0.069646 -0.257182 -0.238247 -0.318786 -0.407276 -0.643179 -0.129195 -0.573097 0.233117 0.283791 -0.496282 0.295116 0.315364 0.282262 0.335402 0.245952 0.238945 0.251192 0.309585 0.342164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O N N C C C C C -0.069646 -0.257182 -0.238247 -0.318786 -0.071874 0.008570 0.165922 0.024529 0.233117 0.283791 0.239807 0.00000 5.72556726e-01 -7.65658382e-01 -4.80827500e-01 1.03601057e+02 2.50376285e+00 6.78133545e+01 2.25764635e+00 2.36388038e+00 8.28654851e+01 -7.4481 -5.0464 -0.0020 -0.0009 0.0012 11.1462 43.1175 50.5657 69.3391 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 43.1147 50.4952 69.3317 79.3183 96.9496 119.1842 160.8101 183.2032 219.0078 275.0715 307.3044 326.7371 359.8957 469.7913 487.0718 528.8504 556.7821 577.3768 621.6226 671.6246 719.3422 755.8965 827.5312 911.8636 923.2315 982.6569 1018.9182 1045.5757 1115.0578 1130.4765 1152.0003 1167.2051 1207.5672 1245.0232 1274.6375 1320.0041 1363.8360 1423.7785 1435.4803 1454.0844 1462.4083 1501.4025 1596.8486 1634.9249 1646.8737 2974.9389 3011.2052 3076.3418 3117.0757 3158.2495 3168.3750 3530.3421 3548.4004 3703.7622 7.5214 6.3212 4.0520 3.3491 1.3910 4.9190 3.4098 5.6066 4.7316 4.3100 2.2880 1.4824 4.3818 3.4043 1.2342 3.1931 1.5579 3.2847 5.7353 4.1092 9.1414 6.0602 4.0490 3.1459 2.9945 3.1012 1.9962 2.1567 1.2631 1.1677 1.4339 2.9107 3.2667 1.3516 1.5974 1.2761 2.0660 1.1708 1.1226 1.0493 1.0510 2.8242 1.6071 3.3103 4.9840 1.0808 1.0293 1.0561 1.1052 1.1053 1.1124 1.0758 1.0478 1.1043 0.0082 0.0095 0.0115 0.0124 0.0077 0.0412 0.0520 0.1109 0.1337 0.1921 0.1273 0.0932 0.3344 0.4427 0.1725 0.5262 0.2845 0.6452 1.3057 1.0921 2.7870 2.0401 1.6337 1.5412 1.5038 1.7644 1.2210 1.3892 0.9253 0.8792 1.1212 2.3364 2.8066 1.2344 1.5291 1.3100 2.2641 1.3983 1.3630 1.3072 1.3243 3.7509 2.4145 5.2134 7.9643 5.6359 5.4989 5.8889 6.3268 6.4957 6.5793 7.8995 7.7730 8.9253 3.0644 0.2862 16.6853 5.5787 0.4642 13.1232 1.9508 3.1940 17.5735 15.0386 1.3648 19.3553 8.7577 21.3305 312.1123 10.4988 80.9047 63.5614 14.1080 3.1721 32.0259 1.0662 14.3074 12.8930 2.0966 42.3993 8.2663 3.1886 0.0110 8.1311 1.6743 222.5978 72.6904 10.5864 13.3214 52.2134 117.8594 11.9248 38.4971 15.2144 14.5530 512.8572 91.1591 454.6508 5.5878 15.7762 25.9637 9.0964 20.5507 12.4039 2.3852 67.0317 38.2272 41.2359 17 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.18 -0.10 0.07 0.09 0.04 -0.05 0.04 -0.10 0.03 -0.03 0.38 -0.11 0.06 -0.18 0.06 0.04 0.14 -0.07 0.05 -0.14 0.06 -0.02 -0.14 0.08 0.06 -0.07 0.02 0.02 0.13 -0.05 0.10 0.13 -0.11 0.11 -0.17 0.06 -0.02 -0.22 0.15 0.02 -0.11 0.03 0.08 -0.28 0.09 0.19 0.12 -0.05 0.13 0.25 -0.17 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