Gaussian 09 GINC-KIMIK2027 CBGUSER 000264345 EM64L-G09RevD.01 27-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 221.5535999999999 0 1 AuxInfo=1/0/N:15,11,13,7,12,8,10,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:21ClOOOO1N2C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s2;;s6s7;s3s8;s2s7;s7;s1s9;s11s12;s4s5s10;s3;s11;s13;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14060.inp" -scrdir="/scratch/" chk=000264345.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 000264345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 4 4 5 6 7 7 7 8 9 10 11 11 12 13 15 15 15 12 6 10 9 15 14 21 14 8 8 10 11 9 12 14 13 16 13 17 18 19 20 1.7105 1.354 1.411 1.3593 1.4545 1.3722 0.9996 1.2084 1.3501 1.4715 1.3853 1.4266 1.4482 1.3808 1.4586 1.3645 1.0915 1.4373 1.0944 1.0983 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 9 14 2 8 8 10 6 6 7 3 3 8 2 2 7 7 7 13 1 1 9 11 11 12 4 4 5 3 3 3 18 18 19 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 15 21 8 10 11 11 7 9 9 8 12 12 7 14 14 13 16 16 9 13 13 12 17 17 5 10 10 18 19 20 19 20 20 108.7205 118.4359 112.1653 109.165 103.9404 120.8776 135.182 109.0662 132.4056 118.5282 126.1755 115.9583 117.8663 109.1079 118.004 132.8881 118.5524 118.6154 122.8322 119.3272 117.989 122.6838 121.4917 121.1303 117.378 121.1638 110.4471 128.3891 101.1338 110.362 110.3626 111.3942 111.3854 111.7357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 15 15 9 9 9 21 21 2 2 10 10 11 11 8 8 11 11 8 8 10 10 6 6 7 7 3 3 8 8 2 2 7 7 7 7 16 16 1 1 9 9 2 2 2 3 3 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 10 10 9 9 15 15 15 14 14 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 8 7 14 8 12 18 19 20 5 10 7 9 6 9 6 9 2 14 2 14 13 16 13 16 3 12 3 12 1 13 1 13 4 5 4 5 12 17 12 17 11 17 11 17 -0.0091 0.0037 179.9981 -0.0173 179.9868 -179.9638 62.0276 -61.9652 -0.0043 -179.9995 0.0108 -179.9761 -0.0082 179.9808 180.0 -0.011 0.0026 -179.9907 179.9927 -0.0006 0.0185 -179.9702 -179.9702 0.041 -0.0113 179.9845 -179.9972 -0.0014 -0.0023 -179.9974 -179.9985 0.0063 -0.1337 179.8717 179.8591 -0.1355 -0.0138 179.9893 179.9744 -0.0225 -179.9939 0.0032 0.0013 179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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= 5671 NPrTT= 29252 LenC2= 5090 LenP2D= 17338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.33D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00971 0.01314 0.01537 0.01562 0.01570 0.01717 0.01817 0.01857 0.01869 0.01981 0.01997 0.02059 0.02073 0.02136 0.02223 0.02282 0.09976 0.10683 0.13948 0.14831 0.16000 0.16005 0.16014 0.16185 0.16944 0.19881 0.22672 0.24736 0.25000 0.25000 0.25001 0.25844 0.26191 0.28878 0.29341 0.32143 0.33824 0.33971 0.34283 0.34330 0.34598 0.34775 0.36763 0.37489 0.38257 0.40119 0.40609 0.42485 0.44857 0.47720 0.48901 0.49035 0.51001 0.52196 0.54512 0.58493 0.93965 RFO step: Lambda=-7.76717498D-07. 1 2 0.00068008 0.00000023 0.00000024 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.42123 2.72954 2.64352 2.60687 2.79625 2.63281 1.88087 2.37841 2.60407 2.75696 2.65475 2.69159 2.73551 2.65509 2.76301 2.63627 2.06250 2.70614 2.06726 2.07728 2.08352 2.08371 1.91833 2.10345 1.90281 1.82288 1.82394 2.12327 2.33598 1.95443 2.22388 2.10487 2.20707 2.06190 2.01421 1.90519 2.11146 2.26654 2.04203 2.10424 2.13691 2.07132 2.05265 2.15921 2.12278 2.10382 2.05659 2.15514 1.97267 2.15537 1.81621 1.93434 1.93357 1.93432 1.93389 1.91028 -0.00001 0.00009 -3.14122 -0.00629 3.13587 3.13887 1.05888 -1.06522 -0.00003 3.14111 -0.00006 -3.14155 0.00012 -3.14157 -3.14144 0.00006 -0.00012 3.14115 3.14143 -0.00049 0.00025 -3.14149 -3.14129 0.00016 0.00010 3.14115 -3.14137 -0.00033 -0.00017 3.14141 -3.14126 0.00032 0.00040 3.14154 -3.14084 0.00030 -0.00028 3.14118 3.14146 -0.00026 3.14156 0.00010 -0.00001 -3.14148 -0.00008 0.00015 0.00022 0.00028 0.00000 0.00027 -0.00002 -0.00006 -0.00009 0.00001 -0.00005 0.00005 -0.00015 0.00008 0.00013 0.00002 -0.00001 0.00007 0.00003 0.00001 0.00004 0.00004 -0.00002 -0.00010 -0.00001 -0.00007 0.00000 -0.00002 0.00002 0.00013 -0.00013 0.00001 -0.00020 0.00008 0.00012 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00010 0.00005 -0.00016 0.00006 0.00001 -0.00007 0.00015 -0.00007 -0.00008 0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00027 0.00029 0.00006 -0.00013 0.00021 -0.00003 -0.00007 -0.00011 0.00018 -0.00015 0.00003 -0.00014 -0.00003 0.00023 -0.00002 0.00003 0.00014 0.00002 0.00001 0.00006 0.00006 0.00030 -0.00026 0.00013 -0.00025 -0.00007 0.00001 0.00006 0.00023 -0.00012 -0.00010 -0.00026 0.00002 0.00024 -0.00020 0.00006 0.00015 -0.00005 0.00000 0.00005 0.00010 0.00014 -0.00024 0.00014 0.00004 -0.00018 0.00023 -0.00016 -0.00008 -0.00019 -0.00002 -0.00001 0.00007 0.00007 0.00007 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00055 0.00021 0.00052 0.00012 0.00030 -0.00001 -0.00012 -0.00014 -0.00018 0.00004 0.00008 -0.00016 0.00016 0.00018 -0.00001 -0.00005 0.00006 0.00007 0.00002 0.00002 0.00002 -0.00040 0.00014 -0.00009 0.00014 0.00004 -0.00011 0.00008 0.00006 -0.00012 0.00006 -0.00036 0.00011 0.00025 0.00017 0.00002 -0.00019 0.00003 0.00005 -0.00008 0.00032 0.00008 -0.00040 0.00018 0.00007 -0.00025 0.00037 -0.00021 -0.00016 0.00052 0.00010 0.00010 -0.00015 -0.00016 -0.00038 0.00019 -0.00018 -0.00011 -0.00048 -0.00039 0.00015 -0.00002 0.00031 -0.00040 0.00039 -0.00014 -0.00007 0.00004 -0.00003 0.00005 -0.00002 0.00009 0.00001 0.00007 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00005 0.00011 0.00002 -0.00007 -0.00009 0.00001 -0.00001 -0.00043 0.00035 -0.00035 0.00044 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00051 0.00028 0.00050 0.00057 0.00000 0.00052 -0.00004 -0.00019 -0.00025 0.00000 -0.00012 0.00011 -0.00029 0.00012 0.00041 -0.00004 -0.00002 0.00020 0.00009 0.00004 0.00008 0.00009 -0.00010 -0.00012 0.00003 -0.00011 -0.00004 -0.00011 0.00014 0.00028 -0.00024 -0.00005 -0.00062 0.00013 0.00049 -0.00004 0.00008 -0.00004 -0.00002 0.00005 -0.00004 0.00042 0.00022 -0.00064 0.00032 0.00011 -0.00043 0.00060 -0.00037 -0.00024 0.00032 0.00008 0.00009 -0.00007 -0.00009 -0.00031 0.00020 -0.00020 -0.00011 -0.00051 -0.00042 0.00017 0.00003 0.00030 -0.00041 0.00037 -0.00014 -0.00008 0.00002 -0.00003 0.00004 -0.00001 0.00011 0.00002 0.00009 0.00000 0.00000 0.00000 0.00002 0.00002 0.00005 -0.00004 0.00010 0.00001 -0.00006 -0.00008 0.00002 0.00000 -0.00045 0.00033 -0.00035 0.00043 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 3.42071 2.72981 2.64402 2.60745 2.79625 2.63333 1.88083 2.37822 2.60382 2.75696 2.65463 2.69171 2.73521 2.65521 2.76342 2.63623 2.06249 2.70634 2.06736 2.07732 2.08360 2.08379 1.91824 2.10332 1.90285 1.82277 1.82390 2.12316 2.33612 1.95472 2.22364 2.10482 2.20646 2.06203 2.01470 1.90515 2.11154 2.26650 2.04202 2.10429 2.13687 2.07174 2.05287 2.15857 2.12309 2.10393 2.05616 2.15574 1.97230 2.15514 1.81654 1.93443 1.93365 1.93425 1.93380 1.90997 0.00019 -0.00011 -3.14133 -0.00680 3.13545 3.13905 1.05891 -1.06492 -0.00044 3.14148 -0.00020 3.14155 0.00014 3.14159 -3.14140 0.00004 -0.00001 3.14116 3.14152 -0.00049 0.00025 -3.14148 -3.14127 0.00017 0.00015 3.14110 -3.14127 -0.00032 -0.00023 3.14133 -3.14124 0.00032 -0.00005 -3.14132 -3.14119 0.00073 -0.00026 3.14118 3.14148 -0.00027 3.14153 0.00008 -0.00003 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000071 0.002742 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.276647e-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 R20 R21 R22 1 2 2 3 3 4 4 5 6 7 7 7 8 9 10 11 11 12 13 15 15 15 12 6 10 9 15 14 21 14 8 8 10 11 9 12 14 13 16 13 17 18 19 20 1.8104 1.4444 1.3989 1.3795 1.4797 1.3932 0.9953 1.2586 1.378 1.4589 1.4048 1.4243 1.4476 1.405 1.4621 1.3951 1.0914 1.432 1.0939 1.0993 1.1026 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 6 9 14 2 8 8 10 6 6 7 3 3 8 2 2 7 7 7 13 1 1 9 11 11 12 4 4 5 3 3 3 18 18 19 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 15 21 8 10 11 11 7 9 9 8 12 12 7 14 14 13 16 16 9 13 13 12 17 17 5 10 10 18 19 20 19 20 20 109.9125 120.5186 109.0232 104.4436 104.504 121.6542 133.8419 111.9809 127.419 120.6002 126.4561 118.1382 115.4058 109.1591 120.9776 129.8632 116.9999 120.5642 122.4358 118.6781 117.608 123.7139 121.6261 120.5398 117.8341 123.4804 113.0258 123.4939 104.0612 110.8296 110.7851 110.8285 110.8035 109.451 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 6 6 15 15 9 9 9 21 21 2 2 10 10 11 11 8 8 11 11 8 8 10 10 6 6 7 7 3 3 8 8 2 2 7 7 7 7 16 16 1 1 9 2 2 2 3 3 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 10 10 9 9 15 15 15 14 14 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 8 7 14 8 12 18 19 20 5 10 7 9 6 9 6 9 2 14 2 14 13 16 13 16 3 12 3 12 1 13 1 13 4 5 4 5 12 17 12 17 11 17 11 -0.0007 0.005 -179.9784 -0.3602 179.672 179.8441 60.6692 -61.0326 -0.0019 179.9722 -0.0037 180.0024 0.0067 180.0011 -179.9912 0.0032 -0.0068 179.9745 179.9907 -0.028 0.0145 -179.9938 -179.9827 0.009 0.0059 179.9745 -179.9875 -0.019 -0.0095 179.9896 -179.9809 0.0182 0.0228 -180.0031 -179.9566 0.0174 -0.0158 179.9764 179.9927 -0.0151 179.9983 0.0058 -0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5535999999999 AuxInfo=1/0/N:15,11,13,7,12,8,10,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:21ClOOOO1N2C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s2;;s6s7;s3s8;s2s7;s7;s1s9;s11s12;s4s5s10;s3;s11;s13;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203349 0.000000 2.826381 4.450593 0.000000 8.180313 2.600772 6.914518 0.000000 7.390460 3.613036 6.936223 2.249294 0.000000 5.228242 1.354028 3.162553 3.945232 4.647975 0.000000 4.506382 2.278064 3.799246 3.686788 3.152500 2.299172 0.000000 4.008113 2.203743 2.503704 4.460879 4.485972 1.350112 1.471534 0.000000 2.673193 3.632384 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-0.33598 -0.00225 0.08778 0.13639 0.17389 -0.09576 -0.00006 0.13258 0.00009 -0.00029 0.10274 0.13368 0.00065 -0.50392 -0.07242 -0.00544 0.48340 0.70113 -0.16374 0.55708 0.01019 -0.59970 -0.03610 -0.54996 -1.24817 0.05125 -0.91651 0.35451 0.01330 0.38940 0.62698 -0.02683 -0.28733 -0.17388 0.02015 0.28906 0.59507 0.01754 -0.15530 -0.56029 0.17611 -0.09148 -0.07464 -0.24848 0.35276 -0.17443 0.04312 0.00000 0.00487 0.00312 -0.01041 -0.02155 0.03540 0.01489 -0.03522 0.06237 0.03404 -0.00560 0.05046 0.01387 -0.01215 -0.00686 -0.00236 -0.00196 0.00819 -0.00231 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22404 0.97447 1.00962 1.09236 0.91752 1.78494 1.80172 1.80214 0.22812 0.22680 0.22753 0.70426 0.91759 0.91416 0.55041 0.87794 0.95173 1.13262 0.85885 0.98473 0.90655 1.02269 1.13054 1.20767 0.18415 0.27329 0.41624 1.13228 0.85937 0.94598 0.88803 1.14829 1.01144 1.29143 0.33556 0.16340 0.45732 1.13231 0.85943 0.95117 0.88158 1.01380 1.18394 1.26675 0.22540 0.38504 0.51074 1.13245 0.85921 0.97331 0.84431 1.26131 1.11540 1.03179 0.39082 0.23764 0.36216 1.16010 0.82979 0.92323 0.80651 0.74872 1.13397 0.91798 -0.02797 0.24154 0.27553 1.17429 0.81379 0.75568 0.46126 0.89446 0.93899 0.80305 -0.10067 -0.11798 0.21931 1.17428 0.81382 0.76517 0.37971 0.92709 0.85870 0.83712 -0.04014 0.07793 0.25125 1.17432 0.81389 0.77080 0.24127 0.83205 0.89390 0.85151 -0.03054 -0.19072 0.17043 1.17430 0.81383 0.76745 0.38304 0.94761 0.74542 0.88729 -0.03553 0.04548 0.21416 1.17429 0.81406 0.74703 0.54542 0.94689 0.90549 0.79463 0.13866 0.12428 0.22166 1.17425 0.81394 0.73810 0.69036 0.82042 0.92987 0.87822 -0.00467 0.08477 0.26929 1.17439 0.81402 0.75702 0.51327 0.92053 0.93684 0.75705 -0.04284 0.13578 0.22106 1.17446 0.81392 0.80182 0.16397 0.90061 0.84143 0.77092 0.15521 0.08730 0.16060 1.17434 0.81422 0.75543 0.68822 0.99422 0.66835 0.98366 0.18969 0.04884 0.19572 0.50987 0.20748 0.51071 0.23067 0.51371 0.24812 0.51395 0.24107 0.51394 0.24109 0.46729 0.14048 -0.1930 -0.3472 0.0311 0.3984 -87.8675 -90.8626 -91.8613 -2.5753 0.4095 -0.2581 2.3297 -0.6655 -1.6642 -2.5753 0.4095 -0.2581 -177.4989 -26.4991 -35.7565 10.5598 -60.4712 -9.1625 -32.1265 -19.0074 -13.8973 -6.5453 -3121.3093 -1205.3967 -122.0810 -78.7141 -55.1053 -196.8584 47.7763 -47.3594 54.2410 -815.7060 -616.9351 -235.6673 15.3822 -7.3942 -60.6089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5535999999999 AuxInfo=1/0/N:15,11,13,7,12,8,10,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:21ClOOOO1N2C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s2;;s6s7;s3s8;s2s7;s7;s1s9;s11s12;s4s5s10;s3;s11;s13;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.318423 0.000000 2.947942 4.472065 0.000000 8.343050 2.728349 7.041615 0.000000 7.320335 3.651469 6.879729 2.336623 0.000000 5.303804 1.444408 3.104646 4.160259 4.725291 0.000000 4.601975 2.284817 3.828097 3.745102 3.057250 2.352096 0.000000 4.094707 2.231179 2.524209 4.568422 4.415879 1.378013 1.458922 0.000000 2.773646 3.653470 1.379498 5.993064 5.579083 2.533490 2.524677 1.447568 0.000000 5.971748 1.398892 4.786514 2.381692 2.398526 2.327996 1.404832 2.264643 3.644433 0.000000 4.100181 3.693505 4.319091 4.672281 3.240668 3.689413 1.424330 2.517575 2.943464 2.602742 0.000000 1.810435 4.585479 2.388555 6.532631 5.598507 3.731653 2.793043 2.411362 1.405013 4.162314 2.468199 0.000000 2.780520 4.615369 3.731176 5.998057 4.628804 4.188186 2.403966 2.823298 2.501656 3.778374 1.395052 1.432026 0.000000 7.168632 2.490020 6.232734 1.393225 1.258601 3.715931 2.597009 3.708727 5.041390 1.462122 3.329937 5.370450 4.690435 0.000000 4.413742 4.316571 1.479711 7.036984 7.356881 2.876792 4.449950 2.993123 2.483090 5.043339 5.291797 3.757965 4.983516 6.496022 0.000000 4.964103 4.254261 5.410322 4.575428 2.686338 4.543199 2.191104 3.506344 4.034871 2.953327 1.091430 3.470178 2.184193 3.182265 6.362855 0.000000 2.853777 5.667295 4.558770 6.832832 5.198566 5.282116 3.411314 3.915760 3.460599 4.732435 2.166527 2.170325 1.093947 5.474144 5.907619 2.536408 0.000000 4.688387 5.401476 2.046528 8.126476 8.440682 3.967295 5.496846 4.050280 3.327618 6.139975 6.238964 4.433401 5.769450 7.594224 1.099252 7.324224 6.602591 0.000000 4.966132 3.959955 2.136687 6.647169 7.136557 2.606167 4.383959 2.980287 2.809119 4.800239 5.354006 4.125542 5.218001 6.210520 1.102553 6.383097 6.189495 1.812697 0.000000 4.959114 3.975112 2.136207 6.659759 7.144670 2.622860 4.390929 2.988984 2.810897 4.811056 5.356798 4.123319 5.217144 6.220915 1.102652 6.386000 6.186839 1.812506 1.800317 0.000000 9.116571 3.720002 7.977529 0.995315 2.414411 5.145746 4.523506 5.478279 6.879481 3.235822 5.268746 7.312579 6.641935 1.958499 8.021161 4.982559 7.387149 9.113033 7.631158 7.643039 0.000000 1.0455773 0.3229808 0.2471514 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= 163 163 163 163 164 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29252 LenC2= 5079 LenP2D= 17252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.71D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1161.00504485474 -1161.06113880690 -0.056093952154 -1161.07195921641 -0.010820409516 -1160.77630320638 0.295656010032 -1161.22142917715 -0.445125970763 -1161.23481836306 -0.013389185910 -1161.24067559964 -0.005857236585 -1161.24182768615 -0.001152086513 -1161.24186406035 -0.000036374192 -1161.24187350436 -0.000009444018 -1161.24190787529 -0.000034370927 -1161.24190766423 0.000000211056 -1161.24190779319 -0.000000128953 -1161.24190812897 -0.000000335787 -1161.24190818410 -0.000000055124 -1161.24190818804 -0.000000003940 -1161.24190818833 -0.000000000296 -1161.24190818834 -0.000000000008 -1161.24190818836 -0.000000000020 -1161.24190819 19 1.157799018079e+03 -4.853052816252e+03 1.474562999995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.59259953e-02 -1.36594373e-01 1.22474896e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.044788608 0.015701666 -0.000413702 -0.029705179 0.014244330 -0.002524289 0.007703417 -0.002181064 0.000483042 -0.016194333 -0.026599902 0.002433243 -0.015690289 0.074132447 -0.008728687 0.051018252 -0.040458752 0.006141821 0.014509153 0.001210078 0.000287925 -0.007742278 0.029227856 -0.003567913 -0.011955540 -0.011594061 0.000930602 -0.016391773 0.003021913 -0.000841376 -0.031407540 -0.003230498 -0.000585307 -0.040263137 0.009390689 -0.002268315 0.021282171 0.003782855 0.000262822 0.017080596 -0.050248603 0.006116317 0.014072253 -0.004491584 0.000972194 0.000711315 0.002199148 -0.000240871 -0.000489799 0.000105173 -0.000022943 -0.001382994 -0.007944788 0.000849329 -0.003411041 -0.004575740 -0.001847555 -0.003520788 -0.004067906 0.002594053 0.006988925 0.002376743 -0.000030390 0.074132447 0.018950844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1161.26111091482 -1161.26111741937 -0.000006504545 -1161.26111450094 0.000002918427 -1161.26111811382 -0.000003612884 -1161.26111823215 -0.000000118327 -1161.26111823928 -0.000000007127 -1161.26111824784 -0.000000008560 -1161.26111824893 -0.000000001090 -1161.26111824895 -0.000000000022 -1161.26111824896 -0.000000000007 -1161.26111824896 -0.000000000003 -1161.26111825 11 1.156942781325e+03 -4.822518058085e+03 1.459890293702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715212 -18.885877 -18.830527 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0.498277 0.518313 0.534956 0.554398 0.565078 0.581895 0.597487 0.626202 0.626751 0.642067 0.673035 0.691189 0.694383 0.715025 0.729602 0.741380 0.756920 0.768827 0.795860 0.819129 0.819888 0.830173 0.859818 0.870233 0.918461 0.929003 0.981289 0.992593 0.999296 1.042828 1.059529 1.065331 1.082877 1.104317 1.132923 1.140228 1.166415 1.191614 1.311406 1.371825 1.423244 1.575493 1.669299 1.731488 1.779476 5.866378 5.901043 5.906285 8.811550 22.198879 22.431114 22.499949 22.535766 22.541324 22.589449 22.654544 22.678501 22.749140 31.468973 41.439352 41.461621 41.517200 41.528877 217.713957 137.016907 29.115352 29.115943 29.116133 29.117337 22.047310 15.956671 15.955622 15.952505 15.955487 15.950972 15.951689 15.957834 15.954993 15.954608 21.398397 20.478849 20.497784 20.498464 2.418498 2.519606 2.550285 2.837893 2.007540 2.182419 2.152312 2.183037 1.824995 1.795004 1.818715 1.873830 1.838795 1.774504 1.748954 1.843384 1.601208 1.540725 1.378767 2.054749 1.312453 2.224655 1.658915 1.480867 1.814719 1.309775 1.865826 2.139765 2.156047 1.445809 2.207094 1.874689 2.349241 2.193102 1.939643 2.425792 2.474258 1.795488 1.865180 2.167178 1.945639 1.706704 2.766614 2.931988 2.230670 1.866431 2.143459 2.109232 2.022762 1.692460 1.429181 2.208495 2.105816 2.072881 1.637272 1.194434 1.588298 1.800170 1.939886 1.151166 1.497193 1.596297 1.232395 1.705656 1.528490 1.286619 1.881326 2.038588 2.303079 1.821321 1.388806 2.362886 1.345599 2.169754 1.862537 2.168874 2.156426 1.539753 2.505362 1.515547 2.027018 1.837309 1.536880 2.271779 2.625973 2.241463 2.794654 1.620403 2.631633 2.222154 2.357572 2.079326 2.792467 2.755845 2.505505 2.151530 3.027609 3.138970 2.629320 2.640484 2.646638 2.698978 2.372438 2.633878 2.706205 2.686501 2.689052 2.609834 2.701139 2.933889 2.794086 2.816142 2.666759 2.964439 2.859612 3.004793 2.889529 2.508102 2.643884 3.051025 3.070718 3.117159 3.119133 3.006537 2.807049 3.132657 3.226511 4.075416 4.883383 5.091196 5.337646 5.330297 16.517241 16.581138 16.511130 34.865204 57.414851 57.407939 57.392242 57.399632 57.402956 57.407795 57.396243 57.397235 57.382371 80.064499 105.853403 105.842156 105.841647 105.841340 561.938554 1.156942781325D+03 PT954.500S 2018-02-27T03:24:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O N C C C C C C C C C H H H H H H 0.050830 -0.117309 -0.233111 -0.410162 -0.208402 -0.009394 0.157832 -0.044940 0.473104 0.056942 -0.412416 -0.394550 -0.187111 0.129754 -0.512697 0.282647 0.258623 0.238164 0.244987 0.244974 0.392236 0.00000 -14.08746 -10.06690 -10.01146 -10.00616 -9.98503 -9.98384 -9.96345 -9.96257 -9.94522 -9.93658 -9.19401 -7.02018 -7.00608 -7.00524 -1.07919 -1.03682 -1.00202 -0.95764 -0.84421 -0.81671 -0.78657 -0.73081 -0.71578 -0.66026 -0.65022 -0.60282 -0.58536 -0.55153 -0.51673 -0.49622 -0.46841 -0.45743 -0.45471 -0.43245 -0.43000 -0.42840 -0.40485 -0.40170 -0.37954 -0.37294 -0.37101 -0.36177 -0.35532 -0.31714 -0.31341 -0.31114 -0.29489 -0.28960 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71521 -18.88588 -18.83053 -18.82422 -18.78788 -14.08746 -10.06690 -10.01146 -10.00616 -9.98503 -9.98384 -9.96345 -9.96257 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56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97477 1.01004 1.09284 0.92349 1.78396 1.80094 1.80237 0.22871 0.22723 0.22781 0.68497 0.90315 0.91340 0.59613 0.89529 0.97031 1.13267 0.85885 0.98526 0.91286 1.00763 1.12399 1.20079 0.22980 0.27273 0.42442 1.13232 0.85936 0.94704 0.89627 1.13908 1.00247 1.28873 0.33869 0.17560 0.45866 1.13237 0.85935 0.95618 0.89205 1.00401 1.17199 1.26712 0.21551 0.39266 0.50750 1.13256 0.85914 0.97715 0.86817 1.28114 1.05735 1.02772 0.42925 0.23081 0.37755 1.16040 0.82949 0.94181 0.87071 0.69200 1.08865 0.92429 0.00926 0.23051 0.29423 1.17431 0.81380 0.75691 0.45268 0.88438 0.93833 0.80886 -0.11260 -0.11963 0.22177 1.17432 0.81380 0.76666 0.40021 0.92511 0.85999 0.82416 -0.02926 0.04455 0.25255 1.17435 0.81393 0.76832 0.27783 0.82900 0.88351 0.84315 -0.00645 -0.18416 0.17676 1.17434 0.81385 0.76990 0.38079 0.94178 0.75464 0.86749 -0.05470 0.04014 0.20716 1.17432 0.81408 0.74805 0.55986 0.93856 0.90543 0.78506 0.12976 0.11313 0.22347 1.17440 0.81395 0.73588 0.72218 0.78471 0.90812 0.86409 0.00802 0.04192 0.26647 1.17441 0.81404 0.75709 0.52734 0.90871 0.93982 0.75475 -0.04494 0.13942 0.22696 1.17455 0.81395 0.79956 0.21784 0.87846 0.83318 0.75882 0.14698 0.07499 0.17239 1.17437 0.81425 0.75367 0.69362 0.99202 0.65733 0.97910 0.19482 0.05000 0.19783 0.50748 0.20119 0.50987 0.22898 0.51213 0.24742 0.51021 0.24233 0.51026 0.24308 0.47098 0.13534 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 O O O N C C C C C C C C C H H H H H H -0.003247 -0.149005 -0.238235 -0.398744 -0.240827 -0.041346 0.181199 -0.032109 0.423756 0.104591 -0.391720 -0.319733 -0.197598 0.129289 -0.506995 0.291324 0.261154 0.240450 0.247458 0.246658 0.393680 0.00000 -2.31858253e-01 -2.05241445e-01 2.08834449e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5893 -0.5217 0.0531 0.7888 -87.6196 -90.9506 -92.4963 -5.1848 0.6782 -0.4433 2.7359 -0.5951 -2.1408 -5.1848 0.6782 -0.4433 -190.3091 -32.5977 -35.4913 13.4730 -59.6810 -9.3232 -32.8624 -20.2308 -13.2331 -7.3114 -3134.8216 -1254.1801 -123.6632 -142.3248 -49.7589 -215.0082 47.7816 -48.4495 56.7968 -839.1548 -629.0370 -246.4577 14.7084 -5.7234 -62.5179 0 -1161.2611182 3.416E-9 1.224E-4 2.0340642,-0.4424138,-1.5916504,-3.8547353,0.5042522,-0.3296159 C01 [X(C9H6Cl1N1O4)] -0.2318583 -0.2052414 0.0208834 @ -0.000083617 -0.000014049 0.000002193 -0.000073854 -0.000169826 0.000024869 0.000197716 -0.000224842 0.000011752 -0.000134386 -0.000262059 0.000015594 0.000108714 -0.000033806 -0.000000724 0.000300239 -0.000000535 -0.000000328 -0.000026569 -0.000044641 0.000005719 -0.000012608 -0.000088398 0.000006134 -0.000462415 0.000179577 -0.000021601 0.000084014 0.000183729 -0.000032985 -0.000027887 0.000053230 -0.000003832 0.000341737 0.000125011 0.000002145 -0.000151949 -0.000081545 0.000007667 -0.000117713 0.000350354 -0.000019548 0.000053505 0.000092731 -0.000004356 0.000013462 0.000006808 0.000003008 0.000042447 0.000020156 0.000003598 -0.000001023 -0.000031096 0.000001900 -0.000033948 -0.000029494 -0.000015731 -0.000035842 -0.000029263 0.000014626 0.000019978 -0.000002040 -0.000000100 221.5535999999999 AuxInfo=1/0/N:15,11,13,7,12,8,10,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:21ClOOOO1N2C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s2;;s6s7;s3s8;s2s7;s7;s1s9;s11s12;s4s5s10;s3;s11;s13;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264345 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5535999999999 0 1 AuxInfo=1/0/N:15,11,13,7,12,8,10,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:21ClOOOO1N2C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s2;;s6s7;s3s8;s2s7;s7;s1s9;s11s12;s4s5s10;s3;s11;s13;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14524.inp" -scrdir="/scratch/" chk=000264345-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 000264345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000420 0.000122 0.017240 0.004707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.044974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.4238983771 170 396 170 58 58 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 0 221.5535999999999 AuxInfo=1/0/N:15,11,13,7,12,8,10,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:21ClOOOO1N2C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s2;;s6s7;s3s8;s2s7;s7;s1s9;s11s12;s4s5s10;s3;s11;s13;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.318423 0.000000 2.947942 4.472065 0.000000 8.343050 2.728349 7.041614 0.000000 7.320335 3.651469 6.879728 2.336623 0.000000 5.303804 1.444408 3.104646 4.160258 4.725291 0.000000 4.601975 2.284818 3.828096 3.745102 3.057250 2.352096 0.000000 4.094707 2.231179 2.524208 4.568422 4.415879 1.378013 1.458922 0.000000 2.773645 3.653471 1.379498 5.993064 5.579084 2.533491 2.524677 1.447568 0.000000 5.971748 1.398893 4.786513 2.381692 2.398526 2.327995 1.404832 2.264643 3.644433 0.000000 4.100181 3.693505 4.319090 4.672280 3.240668 3.689413 1.424330 2.517576 2.943464 2.602741 0.000000 1.810436 4.585479 2.388555 6.532631 5.598507 3.731653 2.793042 2.411362 1.405012 4.162313 2.468199 0.000000 2.780520 4.615369 3.731176 5.998056 4.628804 4.188185 2.403966 2.823297 2.501655 3.778373 1.395052 1.432026 0.000000 7.168632 2.490021 6.232733 1.393225 1.258600 3.715931 2.597009 3.708727 5.041390 1.462122 3.329937 5.370449 4.690434 0.000000 4.413742 4.316571 1.479711 7.036983 7.356881 2.876792 4.449950 2.993123 2.483090 5.043338 5.291796 3.757965 4.983516 6.496022 0.000000 4.964103 4.254262 5.410322 4.575428 2.686338 4.543200 2.191104 3.506345 4.034871 2.953327 1.091431 3.470178 2.184193 3.182265 6.362855 0.000000 2.853777 5.667296 4.558770 6.832832 5.198567 5.282117 3.411314 3.915760 3.460599 4.732435 2.166528 2.170326 1.093948 5.474144 5.907619 2.536408 0.000000 4.688387 5.401476 2.046529 8.126475 8.440682 3.967295 5.496845 4.050280 3.327617 6.139975 6.238964 4.433400 5.769450 7.594224 1.099252 7.324224 6.602592 0.000000 4.966132 3.959955 2.136687 6.647168 7.136557 2.606167 4.383959 2.980287 2.809119 4.800239 5.354006 4.125541 5.218001 6.210519 1.102553 6.383097 6.189495 1.812697 0.000000 4.959114 3.975113 2.136207 6.659759 7.144670 2.622861 4.390929 2.988983 2.810897 4.811056 5.356797 4.123318 5.217143 6.220914 1.102651 6.386000 6.186839 1.812505 1.800317 0.000000 9.116572 3.720002 7.977528 0.995315 2.414410 5.145746 4.523507 5.478280 6.879481 3.235822 5.268747 7.312579 6.641935 1.958500 8.021160 4.982560 7.387149 9.113033 7.631158 7.643039 0.000000 C9H6ClNO4 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 0 221.5535999999999 AuxInfo=1/0/N:15,11,13,7,12,8,10,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:21ClOOOO1N2C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s2;;s6s7;s3s8;s2s7;s7;s1s9;s11s12;s4s5s10;s3;s11;s13;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0455774 0.3229808 0.2471514 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= 5671 NPrTT= 29252 LenC2= 5079 LenP2D= 17252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.71D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 164 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1161.02744232089 -1160.97980435772 0.047637963172 -1160.72470795019 0.255096407521 -1160.93821674740 -0.213508797202 -1161.17904605304 -0.240829305644 -1161.11126432277 0.067781730274 -1161.19954437725 -0.088280054482 -1161.25907618718 -0.059531809932 -1161.26065195356 -0.001575766381 -1161.26102421613 -0.000372262567 -1161.26104795494 -0.000023738813 -1161.26104956027 -0.000001605327 -1161.26112835544 -0.000078795166 -1161.26112790908 0.000000446357 -1161.26112819385 -0.000000284772 -1161.26112848422 -0.000000290368 -1161.26112862417 -0.000000139954 -1161.26112862641 -0.000000002240 -1161.26112862695 -0.000000000535 -1161.26112862693 0.000000000015 -1161.26112862696 -0.000000000030 -1161.26112863 21 1.156942487919e+03 -4.822517100919e+03 1.459889585996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146902. 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= 14535 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= 9.84D-15 1.52D-09 XBig12= 9.32D+02 2.08D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.84D-15 1.52D-09 XBig12= 4.55D+02 4.59D+00. 63 vectors produced by pass 2 Test12= 9.84D-15 1.52D-09 XBig12= 2.32D+00 1.68D-01. 63 vectors produced by pass 3 Test12= 9.84D-15 1.52D-09 XBig12= 3.67D-03 8.24D-03. 56 vectors produced by pass 4 Test12= 9.84D-15 1.52D-09 XBig12= 1.32D-06 1.49D-04. 16 vectors produced by pass 5 Test12= 9.84D-15 1.52D-09 XBig12= 1.52D-10 1.33D-06. 2 vectors produced by pass 6 Test12= 9.84D-15 1.52D-09 XBig12= 2.88D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.598 -4.746 149.905 0.007 -0.019 53.641 491.363 -40.004 401.443 0.088 -0.211 80.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT941.200S 2018-02-27T03:28:56.000+01:00 -100.71525 -18.88588 -18.83053 -18.82422 -18.78788 -14.08746 -10.06690 -10.01147 -10.00616 -9.98504 -9.98385 -9.96346 -9.96256 -9.94522 -9.93659 -9.19404 -7.02021 -7.00611 -7.00527 -1.07919 -1.03683 -1.00202 -0.95764 -0.84422 -0.81672 -0.78658 -0.73082 -0.71578 -0.66027 -0.65023 -0.60282 -0.58537 -0.55153 -0.51674 -0.49622 -0.46842 -0.45744 -0.45472 -0.43245 -0.43000 -0.42841 -0.40486 -0.40170 -0.37954 -0.37295 -0.37102 -0.36177 -0.35533 -0.31715 -0.31341 -0.31115 -0.29489 -0.28960 -0.28327 -0.27368 -0.25748 -0.25283 -0.20509 -0.14007 -0.06907 -0.04851 -0.03705 -0.00561 0.00698 0.02151 0.02993 0.07309 0.08704 0.09479 0.10724 0.12580 0.14438 0.14922 0.16170 0.16600 0.17645 0.18015 0.20315 0.21464 0.22825 0.23139 0.23705 0.25225 0.25552 0.27157 0.27692 0.28184 0.29728 0.31373 0.31622 0.32879 0.33070 0.33920 0.35739 0.37236 0.37442 0.37618 0.39316 0.40141 0.40468 0.41631 0.43311 0.43677 0.46921 0.47555 0.48899 0.49827 0.51832 0.53498 0.55441 0.56508 0.58189 0.59748 0.62620 0.62678 0.64211 0.67301 0.69119 0.69443 0.71502 0.72960 0.74142 0.75691 0.76886 0.79584 0.81912 0.81991 0.83019 0.85981 0.87022 0.91845 0.92899 0.98123 0.99259 0.99932 1.04285 1.05953 1.06532 1.08293 1.10435 1.13289 1.14021 1.16641 1.19161 1.31142 1.37181 1.42322 1.57550 1.66931 1.73148 1.77948 5.86635 5.90100 5.90637 8.81153 22.19887 22.43110 22.49995 22.53576 22.54132 22.58943 22.65453 22.67849 22.74913 31.46897 41.43935 41.46162 41.51720 41.52889 217.71392 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 O O O N C C C C C C C C C H H H H H H -0.003340 -0.148977 -0.238261 -0.398744 -0.240814 -0.041323 0.181207 -0.032302 0.423716 0.104501 -0.391804 -0.319382 -0.197637 0.129280 -0.506895 0.291423 0.261178 0.240450 0.247414 0.246615 0.393694 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O O N C C C C C C C C C -0.003340 -0.148977 -0.238261 -0.005050 -0.240814 -0.041323 0.181207 -0.032302 0.423716 0.104501 -0.100381 -0.319382 0.063540 0.129280 0.227584 0.00000 2.55710404e-01 1.76043810e-01 4.89233314e-03 2.20597736e+02 -4.74586187e+00 1.49905009e+02 7.18843701e-03 -1.91721622e-02 5.36410627e+01 -7.7845 0.0013 0.0013 0.0021 1.1833 5.7665 47.2879 60.4008 81.2882 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 47.2867 60.4006 81.2869 100.9298 112.8277 169.4295 183.5106 215.7163 230.9395 271.2599 282.5907 333.6531 337.5285 395.5259 445.2655 511.9350 514.2545 554.2770 554.7741 592.6392 622.8014 635.9737 657.0129 709.3553 729.4923 755.4704 818.4994 839.6145 901.5901 915.2836 960.1480 966.1582 1046.6953 1107.1527 1108.6265 1118.6987 1145.7336 1170.9831 1218.1099 1270.8584 1304.2395 1366.5032 1412.0054 1434.3896 1446.9366 1454.1994 1459.6945 1510.3892 1541.1776 1612.8521 1622.8888 3003.7132 3110.7975 3144.6474 3167.0131 3196.6715 3525.6427 3.7099 7.7738 7.1249 4.7810 8.8561 1.3206 5.2483 5.1583 6.4580 5.6935 11.3530 7.3525 6.1498 8.8104 8.4541 7.6029 3.0395 6.2914 2.6319 3.2175 3.1828 5.3451 6.9581 10.0520 8.3164 4.9709 1.5923 10.7077 10.6063 8.1218 1.3007 9.3007 3.2055 1.2486 4.1289 1.9923 1.7305 1.7267 2.6129 4.3769 3.1273 2.7254 2.9821 3.3979 1.7745 1.1677 1.0481 6.5968 6.5062 8.9494 9.3878 1.0293 1.1052 1.1049 1.0896 1.0975 1.0644 0.0049 0.0167 0.0277 0.0287 0.0664 0.0223 0.1041 0.1414 0.2029 0.2468 0.5342 0.4823 0.4128 0.8121 0.9875 1.1740 0.4736 1.1388 0.4773 0.6658 0.7274 1.2738 1.7697 2.9801 2.6075 1.6715 0.6285 4.4474 5.0796 4.0088 0.7065 5.1152 2.0691 0.9017 2.9899 1.4690 1.3384 1.3950 2.2842 4.1650 3.1343 2.9985 3.5030 4.1190 2.1889 1.4549 1.3158 8.8667 9.1050 13.7162 14.5677 5.4716 6.3013 6.4374 6.4388 6.6076 7.7953 5.4314 3.3027 3.5037 0.0718 0.9220 0.7297 2.4803 0.4532 5.2308 0.2756 1.0330 1.4154 2.4285 9.1205 3.6423 24.4445 21.6302 2.8161 41.4732 17.0686 107.3545 36.5076 2.1339 4.5871 50.4927 0.2489 49.6361 30.1437 102.2679 16.0919 0.3504 128.9405 349.3491 0.0142 9.2065 4.0043 96.2656 62.2547 41.0162 99.1869 177.6920 12.5331 67.4899 71.6928 12.8179 36.2970 17.2907 206.0054 67.9607 248.9028 47.2843 26.9137 21.9383 25.1825 2.1618 1.3166 87.3439 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 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