Gaussian 09 GINC-KIMIK2071 CBGUSER 000270657 EM64L-G09RevD.01 16-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 203.5614999999999 0 1 AuxInfo=1/0/N:8,9,12,13,11,7,6,14,10,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,14.1/rA:25ClOO1NNC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s3s4s5;s1s7;s8;s9;s2s12s13;s7;s7;s4;s5;s8;s9;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8692.inp" -scrdir="/scratch/" chk=000270657.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270657 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 11 14 25 10 6 10 17 7 10 18 8 9 11 15 16 12 19 13 20 21 22 14 23 14 24 1.7927 1.377 0.987 1.2206 1.4356 1.4133 1.021 1.4829 1.4274 1.0225 1.4081 1.4114 1.5267 1.1155 1.1212 1.3963 1.0885 1.3885 1.0981 1.1088 1.1061 1.3999 1.0856 1.4068 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 14 6 6 10 7 7 10 4 4 8 5 5 5 11 11 15 6 6 12 6 6 13 3 3 4 1 1 1 7 7 21 8 8 14 9 9 14 2 2 12 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 25 10 17 17 10 18 18 8 9 9 11 15 16 15 16 16 12 19 19 13 20 20 4 5 5 7 21 22 21 22 22 14 23 23 14 24 24 12 13 13 111.9611 124.4827 115.4226 119.1168 116.2089 113.5737 118.7994 117.1071 122.4236 120.4539 113.1356 107.2859 108.878 110.9863 109.2409 107.1126 120.0258 120.8563 119.1178 119.8598 120.2635 119.876 124.3587 121.7015 113.8917 109.1199 107.7589 107.8246 112.0761 111.7761 108.1185 118.6504 120.2157 121.1339 118.9483 121.4636 119.5881 122.8308 115.108 122.0612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 25 25 10 10 17 17 6 6 17 17 10 10 10 18 18 18 7 7 18 18 4 4 9 9 4 4 8 8 5 5 5 15 15 15 16 16 16 6 6 19 19 6 6 20 20 8 8 23 23 9 9 24 24 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 6 6 6 6 10 10 10 10 7 7 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 8 9 8 9 3 5 3 5 11 15 16 11 15 16 3 4 3 4 12 19 12 19 13 20 13 20 1 21 22 1 21 22 1 21 22 14 23 14 23 14 24 14 24 2 13 2 13 2 12 2 12 -0.1239 179.8437 171.7018 -9.7209 3.1605 -178.2622 4.932 -172.5737 173.0804 -4.4253 80.4125 -156.8456 -41.2447 -62.7778 59.964 175.565 12.482 -169.9381 153.6773 -28.7429 178.3023 -1.5925 -0.3046 179.8006 -178.32 1.9699 0.2109 -179.4992 62.4723 -56.8 -178.3604 -58.1903 -177.4626 60.9771 -176.0746 64.653 -56.9073 0.1861 -179.8748 -179.9173 0.0218 -0.003 -179.9583 179.7082 -0.247 179.9882 0.0228 0.0497 -179.9157 179.9172 -0.115 -0.1268 179.8411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5335 LenP2D= 17713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00337 0.00427 0.00755 0.01317 0.01348 0.01564 0.01746 0.01964 0.01993 0.02035 0.02055 0.02068 0.02103 0.02115 0.02151 0.02182 0.04158 0.05122 0.05496 0.05608 0.05812 0.09459 0.12823 0.15559 0.15862 0.15957 0.16001 0.16003 0.16010 0.16066 0.16078 0.16553 0.20944 0.22003 0.22399 0.22449 0.22722 0.23077 0.23253 0.24228 0.24931 0.25254 0.26779 0.30253 0.31763 0.32179 0.32729 0.33014 0.33033 0.34838 0.34920 0.35054 0.35451 0.35924 0.40330 0.41316 0.41583 0.42457 0.44160 0.44253 0.44458 0.45190 0.45780 0.47999 0.48880 0.50238 0.51927 0.80875 RFO step: Lambda=-2.85064703D-08. 1 2 0.00054179 0.00000018 0.00000016 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.60095 2.66389 1.86898 2.39993 2.69487 2.64691 1.93133 2.76231 2.64747 1.93078 2.68171 2.68781 2.88869 2.09107 2.09209 2.66459 2.07453 2.66013 2.06203 2.07739 2.07890 2.67319 2.07415 2.66969 2.06745 1.93337 2.23120 2.00537 2.04652 2.10826 2.04316 2.12523 2.04934 2.15448 2.07936 1.97279 1.93141 1.85750 1.91525 1.89630 1.88761 2.10900 2.09526 2.07893 2.09251 2.08058 2.11009 2.17440 2.13047 1.97830 1.91735 1.83478 1.83222 1.96453 1.95968 1.94609 2.08786 2.08874 2.10659 2.10573 2.10407 2.07339 2.14885 2.04243 2.09190 0.00025 3.14130 -3.13299 0.00800 0.02364 -3.11856 -0.02728 3.12010 3.09897 -0.03683 1.97473 -2.15232 -0.10543 -1.04647 1.10967 -3.12663 0.01661 -3.13060 3.03208 -0.11514 3.14048 -0.00047 -0.00053 -3.14148 -3.13933 0.00417 0.00165 -3.13804 1.09418 -0.94385 3.12608 -1.07084 -3.10888 0.96106 -3.13140 1.11375 -1.09950 -0.00068 3.14124 3.14027 -0.00099 -0.00156 3.14157 3.13810 -0.00196 -3.14136 0.00079 -0.00010 -3.14114 -3.14074 0.00033 -0.00066 3.14041 0.00003 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00003 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00015 -0.00020 -0.00015 -0.00020 -0.00019 -0.00020 -0.00019 -0.00020 -0.00110 -0.00108 -0.00107 -0.00068 -0.00065 -0.00064 0.00020 0.00021 -0.00024 -0.00023 -0.00005 -0.00005 -0.00001 -0.00001 0.00006 0.00003 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00003 0.00005 0.00001 0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00014 0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00001 -0.00007 -0.00001 0.00003 0.00000 0.00001 0.00008 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00001 0.00016 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00006 0.00004 0.00002 0.00004 -0.00011 0.00009 -0.00009 0.00005 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00020 -0.00020 -0.00012 0.00001 -0.00057 -0.00044 0.00074 0.00066 0.00120 0.00111 0.00003 0.00006 0.00004 -0.00114 -0.00111 -0.00113 -0.00011 -0.00003 0.00113 0.00121 0.00010 0.00003 -0.00002 -0.00009 -0.00013 -0.00017 0.00001 -0.00004 0.00032 0.00021 0.00015 0.00028 0.00017 0.00010 0.00027 0.00016 0.00009 0.00003 -0.00005 0.00010 0.00002 0.00000 0.00003 0.00005 0.00008 -0.00003 -0.00002 0.00006 0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00017 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00000 0.00004 0.00000 0.00001 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00002 -0.00003 0.00016 -0.00005 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00006 0.00003 -0.00001 0.00002 -0.00012 0.00010 -0.00006 0.00006 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00023 -0.00022 -0.00027 -0.00019 -0.00072 -0.00063 0.00056 0.00046 0.00101 0.00092 -0.00107 -0.00102 -0.00103 -0.00182 -0.00177 -0.00178 0.00009 0.00019 0.00089 0.00098 0.00005 -0.00002 -0.00003 -0.00010 -0.00007 -0.00015 0.00001 -0.00006 0.00033 0.00025 0.00014 0.00030 0.00022 0.00011 0.00030 0.00022 0.00010 0.00002 -0.00005 0.00009 0.00002 0.00001 0.00000 0.00009 0.00008 0.00001 0.00000 0.00008 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 3.60111 2.66389 1.86899 2.39992 2.69482 2.64695 1.93134 2.76226 2.64746 1.93082 2.68171 2.68782 2.88880 2.09108 2.09210 2.66458 2.07453 2.66012 2.06202 2.07738 2.07890 2.67319 2.07416 2.66970 2.06746 1.93336 2.23115 2.00541 2.04654 2.10823 2.04332 2.12519 2.04939 2.15445 2.07935 1.97280 1.93142 1.85748 1.91528 1.89628 1.88761 2.10902 2.09525 2.07892 2.09250 2.08062 2.11006 2.17443 2.13042 1.97832 1.91733 1.83480 1.83210 1.96463 1.95962 1.94615 2.08787 2.08873 2.10658 2.10576 2.10408 2.07335 2.14886 2.04245 2.09187 0.00001 3.14108 -3.13326 0.00781 0.02293 -3.11919 -0.02672 3.12056 3.09999 -0.03592 1.97366 -2.15334 -0.10646 -1.04829 1.10790 -3.12840 0.01670 -3.13041 3.03297 -0.11415 3.14053 -0.00049 -0.00056 -3.14158 -3.13940 0.00402 0.00166 -3.13810 1.09452 -0.94360 3.12622 -1.07054 -3.10866 0.96116 -3.13110 1.11397 -1.09940 -0.00066 3.14120 3.14036 -0.00097 -0.00155 3.14157 3.13818 -0.00188 -3.14135 0.00079 -0.00002 -3.14107 -3.14077 0.00032 -0.00068 3.14041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.003028 0.000542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.271800e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 11 14 25 10 6 10 17 7 10 18 8 9 11 15 16 12 19 13 20 21 22 14 23 14 24 1.9055 1.4097 0.989 1.27 1.4261 1.4007 1.022 1.4618 1.401 1.0217 1.4191 1.4223 1.5286 1.1065 1.1071 1.41 1.0978 1.4077 1.0912 1.0993 1.1001 1.4146 1.0976 1.4127 1.094 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 14 6 6 10 7 7 10 4 4 8 5 5 5 11 11 15 6 6 12 6 6 13 3 3 4 1 1 1 7 7 21 8 8 14 9 9 14 2 2 12 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 25 10 17 17 10 18 18 8 9 9 11 15 16 15 16 16 12 19 19 13 20 20 4 5 5 7 21 22 21 22 22 14 23 23 14 24 24 12 13 13 110.7738 127.8385 114.8991 117.2572 120.7947 117.0646 121.7668 117.4188 123.4424 119.1388 113.0326 110.6619 106.4268 109.7358 108.6501 108.1523 120.837 120.0493 119.1137 119.8921 119.2087 120.8991 124.5839 122.0671 113.3482 109.8559 105.1249 104.9786 112.5591 112.2813 111.5027 119.6257 119.6758 120.6985 120.6492 120.5541 118.7967 123.12 117.0227 119.8572 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 25 25 10 10 17 17 6 6 17 17 10 10 10 18 18 18 7 7 18 18 4 4 9 9 4 4 8 8 5 5 5 15 15 15 16 16 16 6 6 19 19 6 6 20 20 8 8 23 23 9 9 24 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 14 14 6 6 6 6 10 10 10 10 7 7 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 8 9 8 9 3 5 3 5 11 15 16 11 15 16 3 4 3 4 12 19 12 19 13 20 13 20 1 21 22 1 21 22 1 21 22 14 23 14 23 14 24 14 24 2 13 2 13 2 12 2 0.014 179.9832 -179.5071 0.4582 1.3546 -178.6802 -1.5627 178.7687 177.5581 -2.1105 113.1437 -123.3187 -6.0406 -59.9583 63.5793 -179.1426 0.9518 -179.3702 173.7251 -6.5969 179.9362 -0.0268 -0.0306 -179.9936 -179.8704 0.2387 0.0943 -179.7966 62.692 -54.0787 179.1113 -61.3548 -178.1255 55.0646 -179.4159 63.8134 -62.9966 -0.039 179.9801 179.9243 -0.0566 -0.0892 179.9989 179.7998 -0.1121 -179.9865 0.0451 -0.0058 -179.9741 -179.9513 0.019 -0.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 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2.168762 8.058299 7.625556 8.443248 0.000000 3.804286 8.893918 2.302209 3.883069 2.068245 4.991404 1.107089 6.269669 5.188553 2.498933 2.155160 7.451649 6.563003 7.576730 1.792598 0.000000 4.933192 6.146947 3.243906 1.022018 2.453562 2.074951 3.915023 2.531917 3.382087 2.077901 4.737235 3.939568 4.524438 4.751393 4.433907 4.344328 0.000000 2.867932 8.187905 3.255742 2.531592 1.021725 3.952913 2.130661 4.717565 4.933576 2.124579 2.810595 6.112500 6.274007 6.778540 2.535812 2.983927 2.212621 0.000000 7.046613 4.645497 4.912253 2.644408 4.730053 2.186138 6.185038 1.097794 3.448235 4.043298 6.956243 2.167864 3.912695 3.431973 6.706498 6.500818 2.295340 4.468481 0.000000 7.148355 4.585148 2.190538 2.750995 4.166628 2.174495 4.976822 3.435824 1.091177 2.774228 5.922950 3.925764 2.179409 3.443296 5.733297 4.484730 3.752212 4.848383 4.346826 0.000000 2.435715 9.557175 3.714512 4.490491 2.756764 5.645669 2.198756 6.704734 6.079006 3.473707 1.099308 7.929021 7.401948 8.233940 3.103248 2.549763 4.679383 3.106488 6.747981 5.583475 0.000000 2.434117 10.932559 4.574695 5.641309 3.452960 6.901772 2.195940 8.018973 7.304737 4.446399 1.100109 9.294305 8.680854 9.587733 2.507264 2.540836 5.791263 3.822477 8.027693 6.694519 1.818045 0.000000 9.410577 2.755369 6.431614 4.604566 6.913909 3.450386 8.314755 2.173791 3.932187 5.928000 9.120716 1.097590 3.446389 2.188853 8.903611 8.416929 4.620629 6.828164 2.487578 5.023294 8.782274 10.167366 0.000000 9.511693 2.597258 4.714626 4.679849 6.563924 3.446004 7.485683 3.908848 2.178141 5.166447 8.385069 3.430365 1.094046 2.163748 8.222620 7.004396 5.504714 7.103866 5.006555 2.524199 7.946269 9.178604 4.341192 0.000000 11.167012 0.989019 7.330776 6.116280 8.437722 4.719368 9.706388 3.944642 4.433718 7.218455 10.556237 2.546692 3.246173 1.988546 10.368892 9.559189 6.452282 8.583498 4.663689 5.391044 10.123504 11.529666 2.397687 3.568390 0.000000 1.9911442 0.1874070 0.1756408 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= 162 162 162 162 162 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5269 LenP2D= 17444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.44D-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= 162 162 162 162 162 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1068.45329151194 -1068.39142001962 0.061871492320 -1068.62662903311 -0.235209013491 -1068.67402987267 -0.047400839553 -1068.72430149095 -0.050271618281 -1068.72595325316 -0.001651762216 -1068.72613444532 -0.000181192151 -1068.72616526670 -0.000030821383 -1068.72616620067 -0.000000933971 -1068.72625005416 -0.000083853489 -1068.72624997194 0.000000082218 -1068.72625014361 -0.000000171665 -1068.72625026470 -0.000000121091 -1068.72625027393 -0.000000009230 -1068.72625027472 -0.000000000789 -1068.72625027475 -0.000000000037 -1068.72625027476 -0.000000000005 -1068.72625027 17 1.065023664754e+03 -4.365611019286e+03 1.306540048765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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. -8.26123243e-02 -1.25352941e+00 4.34372370e-01 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013057944 -0.034223509 -0.013093065 0.025703496 0.004589714 -0.004584128 0.003814167 0.062925358 -0.011889237 -0.001260475 0.008937133 0.002005818 0.002530006 0.009308649 -0.008267652 -0.017499450 -0.007655722 0.001486065 0.003051356 0.005416460 0.016703446 -0.003203664 -0.001739756 0.000699253 -0.012167747 0.012575019 -0.002345419 -0.008550954 -0.067593410 0.016415248 0.008309071 0.034316953 0.001223436 -0.000606068 -0.000148947 0.000340869 0.004461386 -0.003124646 0.000542866 -0.001737510 0.006213140 -0.001415027 0.002483234 0.002369181 -0.005882038 0.000241833 -0.010635119 -0.004050272 -0.002338565 0.000388568 0.000297618 0.001613004 -0.003440805 0.001885709 -0.003006748 -0.004878722 0.001523187 0.003058076 -0.005726896 0.001104240 -0.001815940 -0.001686761 0.005190799 0.001557876 -0.002059282 0.001994367 0.005660778 -0.005195858 0.000741030 0.001640495 0.001709707 -0.000653377 0.001120284 -0.000640449 0.000026264 0.067593410 0.013765387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1068.73888943292 -1068.73899210415 -0.000102671237 -1068.73899215132 -0.000000047164 -1068.73911458007 -0.000122428756 -1068.73911408923 0.000000490847 -1068.73911490710 -0.000000817869 -1068.73911493668 -0.000000029582 -1068.73911497970 -0.000000043025 -1068.73911498026 -0.000000000556 -1068.73911498040 -0.000000000139 -1068.73911498038 0.000000000012 -1068.73911498 11 1.064537941440e+03 -4.323130449235e+03 1.285537027416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696473 -18.789729 -18.734660 -14.043917 -14.031903 -10.035428 -9.967608 -9.964091 -9.953515 -9.953315 -9.915202 -9.913717 -9.902236 -9.900050 -9.175150 -7.000585 -6.987662 -6.987114 -0.966294 -0.965151 -0.870344 -0.850435 -0.777477 -0.768205 -0.693894 -0.682187 -0.664668 -0.599621 -0.573812 -0.556935 -0.544682 -0.520829 -0.492465 -0.483100 -0.451876 -0.419126 -0.416285 -0.406223 -0.397413 -0.387153 -0.380867 -0.371798 -0.363785 -0.353070 -0.351913 -0.334867 -0.324143 -0.309015 -0.297084 -0.267812 -0.262601 -0.248118 -0.229644 -0.223184 -0.218134 -0.176922 -0.040868 -0.040221 -0.030597 0.016251 0.027294 0.034174 0.076807 0.091165 0.095236 0.097844 0.109009 0.115325 0.138768 0.142530 0.153656 0.160543 0.166059 0.177058 0.178019 0.187202 0.200004 0.227340 0.235702 0.242797 0.250524 0.271399 0.273842 0.281687 0.287922 0.308004 0.311187 0.313373 0.327752 0.329606 0.332551 0.348483 0.358935 0.365897 0.372929 0.379898 0.392234 0.401569 0.408426 0.413701 0.422122 0.435065 0.438826 0.477028 0.485782 0.494521 0.505811 0.512997 0.537273 0.552813 0.599088 0.611766 0.621325 0.632284 0.637266 0.655354 0.665387 0.697184 0.699594 0.706861 0.719775 0.719936 0.785501 0.798262 0.811064 0.830755 0.837503 0.852531 0.894825 0.902725 0.915163 0.935009 0.960047 0.971982 0.995223 1.004178 1.037939 1.046943 1.064964 1.087926 1.111449 1.125736 1.141789 1.182529 1.219095 1.289742 1.352433 1.379698 1.427360 1.470200 1.697881 1.731653 5.893220 5.904238 5.916567 8.632266 22.269516 22.388860 22.472123 22.529471 22.573040 22.588165 22.623011 22.694165 22.770652 31.461161 31.509769 41.521530 41.548585 217.502892 137.017167 29.117054 29.117847 22.045100 22.046274 15.960350 15.958027 15.957425 15.957347 15.958446 15.955094 15.955188 15.954655 15.954707 21.398275 20.480167 20.496854 20.497713 2.576788 2.323125 2.209540 1.909810 2.091937 1.978366 1.943682 1.616061 1.953068 1.767036 1.508137 1.642168 1.677742 1.522797 1.261477 1.705619 1.256237 1.421479 1.521429 1.367903 1.316178 1.364052 1.260881 1.471918 1.820684 1.460507 1.798662 1.746403 1.808120 1.550728 1.847436 2.313716 2.308174 1.832662 1.204592 1.964194 2.351005 1.766970 1.404478 2.377255 1.876583 2.177352 1.376985 1.415158 1.556943 1.396166 1.183428 1.323207 1.834844 1.766459 1.478792 1.606181 1.330925 1.567103 1.526354 1.303602 1.644931 1.685741 1.922851 1.199710 1.121020 1.620189 1.130548 1.347675 1.514058 1.453797 1.534274 1.401875 1.834645 1.878136 1.546559 1.797962 1.428126 2.064109 1.881449 1.664066 1.647426 2.089011 2.434296 1.636665 2.022425 1.713275 2.264814 2.499298 1.581034 2.165494 1.513846 2.869874 2.746791 2.269057 2.313217 2.161255 3.008734 2.641348 2.680831 2.606624 2.498928 2.159783 2.295607 2.899891 2.930269 2.602480 2.523826 2.981313 2.780943 2.820941 2.979481 2.827175 3.011758 2.712870 3.035242 2.968754 2.781302 2.923163 3.058088 2.918690 2.847738 2.788112 2.728058 3.011085 2.714819 2.653529 2.709736 2.731830 2.698285 2.609707 2.799469 2.738670 2.845731 3.526844 3.464774 3.607791 4.991068 5.044173 16.522154 16.541757 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-0.00192 0.00001 0.00000 0.00043 0.00000 0.00013 0.00008 0.00021 0.00005 -0.00096 0.00024 0.00010 0.00070 -0.00065 0.00092 0.00020 0.00006 0.00001 0.00001 -0.00001 0.01156 -0.00114 -0.00324 0.00086 -0.00587 0.00883 -0.01331 0.01232 0.01887 0.03552 -0.02656 0.02891 -0.05208 -0.04241 0.04808 0.07978 -0.02691 0.01842 -0.00390 -0.00945 -0.00866 0.02395 -0.02429 0.02789 0.05884 -0.02807 -0.04884 0.01324 -0.03061 -0.00135 -0.09652 0.00314 0.00004 0.00009 0.00115 -0.00737 -0.01691 0.00017 -0.00048 -0.00405 0.00013 -0.00657 -0.50300 1.18360 -0.26525 -0.14526 -0.10939 0.13483 0.00372 0.35177 -0.13353 0.18689 -0.19066 0.13777 -0.05692 -0.12055 -0.59934 -0.61146 -0.08453 -0.16539 0.11702 0.64165 -0.07960 0.16701 0.22379 -0.04357 0.05741 0.02980 -0.10349 0.26372 -0.10911 0.00235 -0.02561 -0.20224 -0.14798 0.04604 0.32821 -0.16143 0.03583 0.03035 -0.17404 -0.43434 0.00494 -0.05510 0.01056 -0.05357 0.00184 0.02144 0.17168 0.46389 -0.06823 -0.05789 0.04741 -0.07260 0.03328 -0.08761 0.05638 0.19746 0.01280 0.00100 -0.00618 0.80145 0.03088 0.06963 -0.04920 -0.13235 0.12232 0.29759 1.26663 -0.58551 -1.08581 0.04974 -0.18374 -0.05848 -0.44021 -0.50652 -0.65308 0.08211 0.10151 0.62457 0.30001 -0.10388 0.10813 -0.09364 -0.15493 -0.08731 -0.10876 -0.40948 -0.05161 0.00103 -0.10286 -0.06620 -0.13020 0.33809 0.00052 0.00009 -0.00221 -0.00403 -0.00692 -0.01368 -0.00439 0.04582 0.02580 -0.00251 0.03298 -0.04342 -0.01548 -0.00779 -0.00370 -0.00602 -0.00002 -0.00080 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22405 0.97384 1.01271 1.07884 0.93184 1.80058 1.78419 1.80269 0.22805 0.22922 0.22793 0.88931 0.68217 0.91576 0.95235 0.61352 0.99521 1.13231 0.85944 0.94857 0.89992 0.99550 1.14032 1.31686 0.25386 0.35575 0.53215 1.13250 0.85924 0.96963 0.85843 1.29281 1.01339 1.08269 0.45228 0.22838 0.41514 1.15908 0.83121 0.81714 0.74305 0.96402 0.97453 1.19513 0.15948 0.15484 0.48772 1.15910 0.83127 0.81683 0.70770 0.94054 0.96816 1.21628 0.11219 0.15683 0.50437 1.17437 0.81415 0.76296 0.30439 0.80312 0.94770 0.82537 -0.09460 -0.21763 0.19409 1.17428 0.81432 0.73203 0.60661 0.81985 0.91992 0.90986 0.03977 0.18855 0.12200 1.17434 0.81414 0.74641 0.54311 0.91058 0.91385 0.80268 0.12727 0.13097 0.26499 1.17436 0.81410 0.75197 0.54920 0.93143 0.92681 0.76529 0.04853 0.12339 0.23107 1.17448 0.81445 0.79180 0.11937 0.84953 0.85969 0.78494 0.10073 0.05612 0.15459 1.17450 0.81410 0.73918 0.75822 0.93242 0.69653 0.94409 0.21191 0.10137 0.17829 1.17433 0.81418 0.74478 0.52586 0.91590 0.90673 0.81104 0.11427 0.08117 0.27022 1.17435 0.81411 0.74967 0.55187 0.91487 0.92814 0.78349 0.04692 0.13229 0.24934 1.17445 0.81408 0.77396 0.31488 0.76051 0.95169 0.81829 -0.01004 -0.07330 0.19719 0.51131 0.24461 0.49987 0.22971 0.49957 0.21121 0.49300 0.21155 0.51583 0.26895 0.50508 0.18562 0.50868 0.21041 0.50939 0.22259 0.51360 0.26759 0.51101 0.23880 0.48601 0.16381 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N C C C C C C C C C H H H H H H H H H H H -0.086074 -0.434662 -0.304474 -0.486198 -0.413276 0.486075 -0.327190 -0.428334 -0.316141 0.294305 -0.550608 -0.358468 -0.345038 0.278286 0.244085 0.270411 0.289218 0.295447 0.215225 0.309294 0.280914 0.268022 0.218817 0.250186 0.350178 0.00000 -1.94268271e-01 -1.34007927e+00 2.35257052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4938 -3.4061 0.5980 3.4933 -82.5766 -85.7678 -92.6708 -16.5712 -2.1439 -3.2076 4.4285 1.2372 -5.6657 -16.5712 -2.1439 -3.2076 193.3989 18.2291 -3.3982 62.1540 12.0669 10.5991 30.7226 13.4198 2.3228 10.2993 -6462.6399 -628.0301 -198.6195 -880.3289 -107.3935 -176.9157 -35.5930 -36.8439 -21.5261 -1190.7059 -1166.2087 -152.7187 -28.9076 -24.0155 -71.1731 0 -1068.739115 8.577E-9 1.87E-5 3.2924614,0.9198529,-4.2123143,-12.3202709,-1.5939494,-2.3847796 C01 [X(C9H11Cl1N2O2)] -0.1942683 -1.3400793 0.2352571 @ -0.000015964 -0.000018770 0.000000560 0.000007678 0.000007343 -0.000010468 -0.000005470 0.000026942 -0.000011854 0.000051006 0.000005237 0.000015278 -0.000057065 0.000034071 -0.000026764 -0.000038149 -0.000023407 -0.000001749 0.000028608 0.000015822 0.000041924 0.000015748 0.000008748 -0.000007834 0.000000152 0.000005441 0.000017897 0.000021492 -0.000022422 0.000008954 0.000009658 0.000031468 -0.000057724 -0.000019294 0.000000711 -0.000001899 -0.000025486 -0.000019759 0.000006474 0.000010755 0.000002664 -0.000000595 -0.000003684 0.000002650 0.000003964 0.000001126 0.000005060 0.000005537 -0.000013506 -0.000006830 -0.000018232 0.000022971 -0.000031561 0.000027818 -0.000003187 -0.000003228 -0.000001423 0.000006105 0.000002784 -0.000013325 -0.000004476 0.000001484 0.000003867 0.000000682 -0.000002676 0.000014269 0.000000969 -0.000010333 0.000001261 0.000008242 0.000003568 -0.000000207 0.000001090 -0.000015009 0.000004269 203.5614999999999 AuxInfo=1/0/N:8,9,12,13,11,7,6,14,10,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,14.1/rA:25ClOO1NNC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s3s4s5;s1s7;s8;s9;s2s12s13;s7;s7;s4;s5;s8;s9;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000270657 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.5614999999999 0 1 AuxInfo=1/0/N:8,9,12,13,11,7,6,14,10,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,14.1/rA:25ClOO1NNC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s3s4s5;s1s7;s8;s9;s2s12s13;s7;s7;s4;s5;s8;s9;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26118.inp" -scrdir="/scratch/" chk=000270657-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 000270657 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000030 0.067003 0.017164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.935947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.3163735782 170 392 170 56 56 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:8,9,12,13,11,7,6,14,10,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,14.1/rA:25ClOO1NNC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s3s4s5;s1s7;s8;s9;s2s12s13;s7;s7;s4;s5;s8;s9;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.754944 0.000000 5.235077 6.623092 0.000000 5.216596 5.670245 2.365203 0.000000 3.218673 7.936093 2.337700 2.340953 0.000000 6.588226 4.244905 2.997577 1.426064 3.719187 0.000000 2.818955 9.130622 2.829355 3.711311 1.461752 5.008785 0.000000 7.358824 3.754409 4.395693 2.431321 4.744364 1.419101 6.141068 0.000000 7.421812 3.709796 2.913930 2.508446 4.446411 1.422329 5.496632 2.450003 0.000000 4.503151 6.648251 1.269989 1.400684 1.400979 2.538938 2.489244 3.772749 3.070213 0.000000 1.905538 9.999777 3.857768 4.633763 2.494377 5.918982 1.528627 6.981400 6.430076 3.531330 0.000000 8.729361 2.483420 5.394974 3.737029 6.076719 2.460378 7.431447 1.410039 2.834629 4.989234 8.274826 0.000000 8.776920 2.406792 4.268125 3.778450 5.840522 2.449537 6.902989 2.814934 1.407681 4.474125 7.809982 2.446774 0.000000 9.364130 1.409671 5.342232 4.261355 6.538042 2.836765 7.759437 2.441575 2.450505 5.271473 8.638178 1.414590 1.412737 0.000000 3.001212 9.818829 3.619721 4.355601 2.121944 5.680342 1.106549 6.744323 6.227056 3.239017 2.168763 8.058299 7.625556 8.443248 0.000000 3.804286 8.893918 2.302209 3.883069 2.068245 4.991404 1.107089 6.269669 5.188554 2.498933 2.155160 7.451650 6.563003 7.576730 1.792598 0.000000 4.933192 6.146947 3.243906 1.022017 2.453562 2.074951 3.915023 2.531917 3.382087 2.077901 4.737235 3.939568 4.524438 4.751393 4.433907 4.344328 0.000000 2.867932 8.187904 3.255742 2.531591 1.021725 3.952912 2.130661 4.717565 4.933576 2.124579 2.810595 6.112500 6.274007 6.778540 2.535813 2.983927 2.212620 0.000000 7.046613 4.645496 4.912253 2.644408 4.730053 2.186138 6.185038 1.097794 3.448234 4.043298 6.956242 2.167864 3.912694 3.431973 6.706498 6.500818 2.295341 4.468480 0.000000 7.148355 4.585148 2.190538 2.750995 4.166628 2.174495 4.976822 3.435824 1.091177 2.774227 5.922949 3.925765 2.179409 3.443296 5.733296 4.484730 3.752211 4.848383 4.346826 0.000000 2.435714 9.557175 3.714513 4.490491 2.756764 5.645668 2.198756 6.704734 6.079006 3.473706 1.099307 7.929021 7.401948 8.233940 3.103249 2.549763 4.679382 3.106488 6.747981 5.583475 0.000000 2.434117 10.932559 4.574696 5.641309 3.452961 6.901772 2.195940 8.018974 7.304738 4.446399 1.100110 9.294305 8.680855 9.587734 2.507265 2.540837 5.791263 3.822478 8.027693 6.694519 1.818046 0.000000 9.410577 2.755369 6.431614 4.604566 6.913909 3.450386 8.314755 2.173791 3.932187 5.928000 9.120715 1.097590 3.446389 2.188853 8.903611 8.416929 4.620629 6.828164 2.487578 5.023294 8.782274 10.167367 0.000000 9.511693 2.597258 4.714626 4.679850 6.563925 3.446004 7.485682 3.908848 2.178141 5.166447 8.385068 3.430365 1.094047 2.163748 8.222620 7.004396 5.504714 7.103866 5.006555 2.524199 7.946269 9.178605 4.341192 0.000000 11.167013 0.989019 7.330776 6.116280 8.437722 4.719368 9.706387 3.944642 4.433718 7.218455 10.556237 2.546691 3.246173 1.988546 10.368892 9.559189 6.452282 8.583498 4.663689 5.391044 10.123504 11.529667 2.397687 3.568390 0.000000 C9H11ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:8,9,12,13,11,7,6,14,10,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,14.1/rA:25ClOO1NNC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s3s4s5;s1s7;s8;s9;s2s12s13;s7;s7;s4;s5;s8;s9;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9911447 0.1874070 0.1756408 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= 6105 NPrTT= 30707 LenC2= 5269 LenP2D= 17444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.44D-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= 162 162 162 162 162 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1068.46560168396 -1068.33608494586 0.129516738108 -1068.62471324445 -0.288628298589 -1068.68000826906 -0.055295024619 -1068.73613187670 -0.056123607631 -1068.73869216549 -0.002560288797 -1068.73900745657 -0.000315291080 -1068.73905214412 -0.000044687542 -1068.73905532055 -0.000003176438 -1068.73911365514 -0.000058334586 -1068.73911333019 0.000000324947 -1068.73911391922 -0.000000589030 -1068.73911399756 -0.000000078335 -1068.73911403032 -0.000000032760 -1068.73911403254 -0.000000002226 -1068.73911403267 -0.000000000124 -1068.73911403267 -0.000000000005 -1068.73911403269 -0.000000000016 -1068.73911403 18 1.064538008264e+03 -4.323130564252e+03 1.285537068377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147968. 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 3.77D+02 1.50D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 1.07D+02 3.25D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 4.05D-01 5.91D-02. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 3.10D-04 1.86D-03. 57 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 5.09D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 3.25D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 9.27D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.95D-15 Solved reduced A of dimension 366 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.367 -2.751 128.376 -10.579 -8.748 64.606 329.083 6.507 276.693 -28.026 -29.005 98.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.200S 2018-03-16T18:25:24.000+01:00 -100.69647 -18.78973 -18.73467 -14.04392 -14.03190 -10.03544 -9.96761 -9.96408 -9.95351 -9.95332 -9.91520 -9.91371 -9.90223 -9.90004 -9.17515 -7.00059 -6.98766 -6.98711 -0.96629 -0.96515 -0.87035 -0.85044 -0.77748 -0.76820 -0.69389 -0.68218 -0.66467 -0.59962 -0.57381 -0.55693 -0.54468 -0.52083 -0.49246 -0.48310 -0.45188 -0.41913 -0.41628 -0.40622 -0.39741 -0.38715 -0.38087 -0.37180 -0.36378 -0.35307 -0.35191 -0.33487 -0.32414 -0.30902 -0.29708 -0.26781 -0.26260 -0.24812 -0.22964 -0.22319 -0.21814 -0.17692 -0.04087 -0.04022 -0.03060 0.01625 0.02729 0.03418 0.07681 0.09116 0.09524 0.09784 0.10901 0.11532 0.13877 0.14252 0.15366 0.16054 0.16606 0.17705 0.17801 0.18720 0.20000 0.22734 0.23571 0.24278 0.25051 0.27138 0.27382 0.28170 0.28790 0.30799 0.31118 0.31337 0.32774 0.32958 0.33253 0.34849 0.35892 0.36591 0.37294 0.37989 0.39223 0.40155 0.40846 0.41376 0.42213 0.43507 0.43883 0.47702 0.48577 0.49451 0.50580 0.51299 0.53728 0.55281 0.59911 0.61177 0.62131 0.63228 0.63726 0.65537 0.66538 0.69720 0.69962 0.70685 0.71979 0.71993 0.78551 0.79825 0.81106 0.83077 0.83751 0.85254 0.89483 0.90273 0.91516 0.93501 0.96005 0.97199 0.99522 1.00417 1.03793 1.04694 1.06496 1.08792 1.11144 1.12573 1.14177 1.18255 1.21910 1.28972 1.35242 1.37969 1.42736 1.47019 1.69787 1.73164 5.89321 5.90426 5.91656 8.63227 22.26952 22.38885 22.47212 22.52948 22.57305 22.58817 22.62302 22.69417 22.77066 31.46116 31.50976 41.52153 41.54858 217.50289 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N C C C C C C C C C H H H H H H H H H H H -0.086064 -0.434678 -0.304435 -0.486112 -0.413251 0.485976 -0.327206 -0.428358 -0.316086 0.294180 -0.550591 -0.358519 -0.344967 0.278316 0.244093 0.270409 0.289225 0.295451 0.215219 0.309296 0.280912 0.268021 0.218817 0.250174 0.350178 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 Cl O O N N C C C C C C C C C -0.086064 -0.084500 -0.304435 -0.196887 -0.117800 0.485976 0.187296 -0.213138 -0.006790 0.294180 -0.001658 -0.139702 -0.094792 0.278316 0.00000 -2.77218645e-01 -1.29864171e+00 3.54555430e-01 2.07367037e+02 -2.75073320e+00 1.28376436e+02 -1.05786588e+01 -8.74793911e+00 6.46055906e+01 0.0016 0.0024 0.0027 1.1557 5.2401 12.8493 18.5030 42.5846 60.1681 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4961 42.2092 60.1580 65.9141 101.0849 120.6254 163.9506 228.5549 268.4102 300.4237 319.3644 347.2466 363.1856 403.9073 407.4390 412.5604 472.1328 518.0729 537.7253 588.6001 601.1840 630.2918 701.0150 710.8646 712.8112 766.8326 790.4577 828.8240 848.4953 859.5126 903.7466 961.5054 981.5198 987.5158 999.2174 1041.9808 1107.3477 1128.9652 1144.9164 1169.1573 1181.5185 1212.2883 1233.9231 1240.6737 1274.7947 1297.7285 1313.0281 1368.0567 1390.1107 1423.3983 1439.6830 1445.6535 1481.1294 1503.2773 1524.2036 1602.5484 1633.1425 1641.2323 2992.8684 3051.2336 3065.3149 3106.6835 3131.0678 3154.1167 3165.1660 3196.1052 3527.8702 3545.1417 3585.0340 6.7556 5.0647 7.5091 6.0780 3.8572 5.9042 4.4575 5.0920 4.2071 5.1155 1.1142 2.9220 3.1868 2.9926 2.3684 2.5613 2.6839 2.3588 5.6935 1.8356 1.9838 6.7819 9.8763 3.8390 4.4737 4.9782 1.4087 4.0350 1.4544 2.6052 1.3730 2.4451 1.3055 2.5739 2.7588 1.9017 1.4223 2.9201 1.3400 1.4374 1.1080 1.5089 1.5964 1.7452 2.8460 1.1889 1.3946 1.3436 4.4203 3.4546 1.1085 1.1096 1.7544 2.4535 2.5019 6.4027 5.6469 4.5292 1.0597 1.0960 1.0627 1.0869 1.0969 1.1121 1.0906 1.0953 1.0762 1.0769 1.0661 0.0014 0.0053 0.0160 0.0156 0.0232 0.0506 0.0706 0.1567 0.1786 0.2720 0.0670 0.2076 0.2477 0.2877 0.2316 0.2569 0.3525 0.3730 0.9700 0.3747 0.4224 1.5874 2.8596 1.1430 1.3393 1.7248 0.5186 1.6331 0.6169 1.1340 0.6607 1.3318 0.7410 1.4789 1.6229 1.2165 1.0276 2.1928 1.0349 1.1576 0.9114 1.3065 1.4320 1.5828 2.7250 1.1797 1.4166 1.4816 5.0327 4.1238 1.3536 1.3663 2.2675 3.2667 3.4246 9.6881 8.8737 7.1881 5.5927 6.0119 5.8829 6.1809 6.3357 6.5183 6.4375 6.5921 7.8918 7.9745 8.0729 2.2466 2.2600 2.4745 8.4015 6.2219 4.6816 1.6016 4.1666 0.3202 2.4549 144.4655 3.1087 46.1725 3.4342 10.4855 7.0640 5.6679 63.2535 14.2093 83.8616 116.0929 8.8057 11.3163 0.2473 16.5033 18.6658 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