Gaussian 09 GINC-KIMIK2065 CBGUSER 000294519 EM64L-G09RevD.01 17-Apr-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 155.58159999999998 0 1 AuxInfo=1/0/N:7,9,6,5,4,8,1,3,2/CRV:6.3,8.1/rA:20ClSO1CCCCC3CHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s2s3;s8;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16994.inp" -scrdir="/scratch/" chk=000294519.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 000294519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 9 6 5 8 8 5 6 7 10 11 12 13 14 15 16 17 9 18 19 20 1.7949 1.8193 1.8081 1.1969 1.5292 1.5321 1.5327 1.1246 1.109 1.1123 1.1057 1.1068 1.096 1.0979 1.0964 1.4826 1.1031 1.1023 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 6 7 2 2 2 4 4 11 1 1 1 4 4 13 4 4 4 15 15 16 2 2 3 8 8 8 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 7 10 7 10 10 4 11 12 11 12 12 4 13 14 13 14 14 15 16 17 16 17 17 3 9 9 18 19 20 19 20 20 103.122 112.069 109.8201 108.9963 110.9157 107.0375 107.8579 110.2027 107.5936 109.4056 112.0313 110.8409 106.6371 110.6382 106.9529 107.0964 111.4095 112.2454 108.2548 111.52 112.0412 111.4097 106.8589 107.3662 107.3745 120.816 110.8348 128.348 112.0869 112.3714 111.247 106.4957 107.0943 107.2174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 11 12 3 9 2 11 12 2 11 12 2 11 12 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 -101.479 136.109 20.6319 -1.0558 179.3088 -68.5522 51.2071 170.189 167.6959 -72.5448 46.4371 49.7383 169.4976 -71.5205 -64.9329 176.2281 54.6347 58.2031 -60.6359 177.7707 175.6209 56.7819 -64.8115 176.1813 56.4474 -63.8695 51.7583 -67.9756 171.7075 -65.157 175.1091 54.7922 60.822 -59.0715 -179.301 -118.7787 121.3278 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 16873 LenC2= 3317 LenP2D= 10860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.66D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00353 0.00362 0.00487 0.00894 0.01957 0.03388 0.04021 0.04489 0.04772 0.04932 0.05296 0.05357 0.05536 0.05568 0.05612 0.07476 0.07536 0.11332 0.13452 0.14640 0.15595 0.15916 0.16002 0.16027 0.16042 0.16134 0.16361 0.17359 0.17568 0.19562 0.21139 0.22628 0.23708 0.24473 0.25262 0.26579 0.27113 0.29481 0.30150 0.31292 0.31793 0.32383 0.32748 0.33060 0.33094 0.33363 0.33373 0.33495 0.33770 0.34000 0.34142 0.34834 0.95477 RFO step: Lambda=-7.48650295D-08. 1 2 3 0.00198256 0.00000411 0.00000000 0.00000394 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 3.59731 3.58050 3.52826 2.36246 2.91536 2.89566 2.92473 2.09980 2.08379 2.08320 2.07956 2.08018 2.08891 2.08691 2.08716 2.86738 2.08779 2.08747 2.08083 1.71907 1.97472 1.91568 1.87695 1.96634 1.83982 1.88453 1.98350 1.83655 1.84864 1.94635 1.92048 1.92439 1.95342 1.82585 1.82390 1.95436 1.95988 1.93790 1.93286 1.93470 1.92936 1.88320 1.88559 1.89661 2.13697 1.96436 2.18183 1.92313 1.92820 1.91459 1.87506 1.90960 1.91282 -1.43513 2.71375 0.67528 0.00760 -3.12637 -1.07225 1.00014 3.14133 2.99815 -1.21266 0.92854 0.95221 3.02459 -1.11740 -1.10410 3.13514 0.94101 1.08164 -0.96231 3.12675 3.13272 1.08877 -1.10536 -3.12220 1.07127 -1.03298 0.94347 -1.14624 3.03270 -1.08101 3.11246 1.00822 1.06429 -1.00493 -3.11552 -2.06945 2.14452 0.03393 -0.00001 -0.00001 -0.00001 0.00009 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00005 -0.00010 -0.00017 0.00007 0.00001 0.00008 -0.00006 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 -0.00010 0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00008 0.00006 0.00006 0.00005 -0.00003 -0.00006 -0.00007 0.00009 -0.00004 -0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00006 0.00004 0.00005 0.00005 0.00001 0.00004 -0.00005 -0.00003 0.00006 0.00000 0.00001 -0.00005 0.00001 0.00142 0.00138 0.00141 0.00029 0.00034 -0.00040 -0.00030 -0.00046 -0.00046 -0.00036 -0.00052 -0.00035 -0.00025 -0.00041 -0.00016 -0.00017 -0.00011 -0.00011 -0.00013 -0.00007 -0.00017 -0.00018 -0.00013 -0.00026 -0.00027 -0.00027 -0.00031 -0.00032 -0.00032 -0.00033 -0.00034 -0.00034 0.00070 0.00067 0.00062 0.00075 0.00073 0.00068 0.00002 -0.00026 -0.00038 0.00013 0.00003 -0.00003 0.00005 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00025 -0.00013 0.00004 0.00007 0.00005 -0.00003 0.00000 0.00006 0.00006 0.00015 -0.00014 0.00002 -0.00014 -0.00003 -0.00004 0.00005 0.00001 0.00003 -0.00003 0.00000 0.00009 -0.00008 -0.00005 0.00002 0.00001 0.00007 0.00016 -0.00022 -0.00015 0.00020 -0.00001 0.00002 -0.00017 0.00011 -0.00016 -0.00006 0.00001 0.00030 0.00054 -0.00032 -0.00030 -0.00056 -0.00032 -0.00031 -0.00056 -0.00038 -0.00037 -0.00062 -0.00056 -0.00050 -0.00050 -0.00057 -0.00051 -0.00051 -0.00056 -0.00050 -0.00049 -0.00071 -0.00071 -0.00073 -0.00061 -0.00061 -0.00063 -0.00061 -0.00061 -0.00063 0.00340 0.00334 0.00308 0.00364 0.00358 0.00332 0.00007 -0.00036 -0.00055 0.00019 0.00004 0.00005 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00008 0.00004 -0.00003 0.00001 0.00015 -0.00012 0.00004 0.00005 0.00009 0.00001 -0.00008 0.00012 0.00012 0.00019 -0.00017 -0.00004 -0.00021 0.00005 -0.00007 0.00004 0.00002 0.00003 -0.00007 -0.00004 0.00006 -0.00015 -0.00001 0.00007 0.00007 0.00008 0.00019 -0.00028 -0.00018 0.00026 -0.00001 0.00003 -0.00022 0.00012 0.00127 0.00132 0.00142 0.00058 0.00088 -0.00072 -0.00060 -0.00102 -0.00078 -0.00067 -0.00108 -0.00074 -0.00062 -0.00104 -0.00072 -0.00067 -0.00061 -0.00068 -0.00064 -0.00058 -0.00072 -0.00068 -0.00062 -0.00097 -0.00098 -0.00101 -0.00092 -0.00092 -0.00095 -0.00094 -0.00094 -0.00097 0.00409 0.00401 0.00370 0.00440 0.00431 0.00400 3.59737 3.58014 3.52771 2.36265 2.91540 2.89571 2.92471 2.09981 2.08383 2.08319 2.07956 2.08019 2.08891 2.08690 2.08713 2.86747 2.08784 2.08744 2.08084 1.71922 1.97461 1.91572 1.87700 1.96643 1.83983 1.88445 1.98363 1.83666 1.84883 1.94618 1.92044 1.92418 1.95348 1.82578 1.82393 1.95438 1.95990 1.93782 1.93282 1.93476 1.92922 1.88319 1.88566 1.89668 2.13705 1.96455 2.18155 1.92295 1.92846 1.91458 1.87509 1.90938 1.91294 -1.43386 2.71508 0.67670 0.00818 -3.12549 -1.07296 0.99953 3.14032 2.99737 -1.21332 0.92746 0.95147 3.02397 -1.11843 -1.10482 3.13447 0.94040 1.08095 -0.96295 3.12617 3.13199 1.08809 -1.10597 -3.12318 1.07029 -1.03398 0.94255 -1.14716 3.03175 -1.08195 3.11152 1.00725 1.06838 -1.00092 -3.11182 -2.06505 2.14883 0.03793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.009786 0.001983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.085644e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 9 6 5 8 8 5 6 7 10 11 12 13 14 15 16 17 9 18 19 20 1.9036 1.8947 1.8671 1.2502 1.5427 1.5323 1.5477 1.1112 1.1027 1.1024 1.1005 1.1008 1.1054 1.1043 1.1045 1.5174 1.1048 1.1046 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 5 6 6 7 2 2 2 4 4 11 1 1 1 4 4 13 4 4 4 15 15 16 2 2 3 8 8 8 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 7 10 7 10 10 4 11 12 11 12 12 4 13 14 13 14 14 15 16 17 16 17 17 3 9 9 18 19 20 19 20 20 98.4953 113.1433 109.7603 107.5414 112.6628 105.4139 107.9756 113.6463 105.2264 105.9192 111.5177 110.0354 110.2595 111.9229 104.6137 104.5015 111.9765 112.2926 111.0333 110.7447 110.8499 110.5443 107.8995 108.0363 108.6678 122.4392 112.5496 125.0096 110.1872 110.4779 109.6977 107.4331 109.4123 109.5963 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 4 11 12 3 9 2 11 12 2 11 12 2 11 12 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 -82.2269 155.4866 38.6905 0.4355 -179.1278 -61.4351 57.3036 179.9852 171.7811 -69.4801 53.2015 54.5574 173.2962 -64.0222 -63.2603 179.6303 53.916 61.9732 -55.1362 179.1495 179.4915 62.3821 -63.3322 -178.8891 61.3792 -59.1852 54.057 -65.6747 173.7609 -61.9372 178.331 57.7666 60.9794 -57.578 -178.5061 -118.5707 122.872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 155.58159999999998 AuxInfo=1/0/N:7,9,6,5,4,8,1,3,2/CRV:6.3,8.1/rA:20ClSO1CCCCC3CHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s2s3;s8;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.211675 0.000000 6.084467 2.630423 0.000000 2.739969 2.751362 3.728828 0.000000 3.211909 1.819324 2.930395 1.529208 0.000000 1.794891 3.260111 4.969274 1.532087 2.538959 0.000000 3.113099 4.119790 4.516038 1.532746 2.505446 2.524531 0.000000 5.798074 1.808106 1.196905 3.711096 2.841267 4.653929 4.831979 0.000000 6.892969 2.715590 2.415123 4.984114 4.186121 5.695471 6.221535 1.482638 0.000000 3.714873 2.840342 3.372700 1.124586 2.173186 2.149798 2.161291 3.383882 4.549874 0.000000 2.753145 2.399874 3.828135 2.200119 1.108960 2.756522 2.884861 3.671559 4.923795 3.111093 0.000000 4.123577 2.427287 2.394402 2.187658 1.112257 3.501125 2.658952 2.738672 4.202210 2.599830 1.781348 0.000000 2.366786 4.201113 5.689209 2.192421 3.504422 1.105731 2.798022 5.437296 6.429335 2.476750 3.804611 4.354950 0.000000 2.369516 2.833268 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-0.12447 -0.10385 0.07700 -0.49734 0.02074 -0.16240 -0.12284 0.26155 0.26866 0.39225 -0.63436 0.11268 -0.33213 0.29039 -0.22398 0.85793 0.05712 0.31916 -0.00675 0.10364 0.35578 -0.09925 -0.73564 -1.27190 0.49265 -0.12402 0.09508 -0.04160 -0.20589 1.29834 1.95979 0.06882 0.06187 0.15844 -0.12075 0.15447 0.34121 0.56279 0.15594 -0.16876 -0.00767 0.07366 0.25346 0.00262 -0.01706 0.01723 -0.10085 0.01590 -0.07416 -0.01062 -0.04182 -0.11260 -0.04612 0.00864 -0.02851 -0.02159 0.00263 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22407 0.97356 1.01233 1.07878 0.92405 1.79630 1.80205 1.79040 0.22802 0.22758 0.22829 0.83945 0.91209 0.76686 0.83371 0.96081 0.68838 0.74103 1.22737 0.97739 1.00817 1.07201 0.84573 1.79247 1.79885 1.80608 0.21137 0.21061 0.20986 0.62923 0.70715 0.79495 0.37431 0.58512 0.83899 1.13246 0.85921 0.97692 0.82908 1.27763 1.09735 1.03303 0.39413 0.18367 0.35296 1.17436 0.81417 0.72829 0.50376 0.86866 0.85506 0.88522 0.03577 0.00638 0.15748 1.17428 0.81417 0.71612 0.80046 0.85089 0.90649 0.91498 0.13340 0.22133 0.18646 1.17438 0.81409 0.72922 0.77292 0.87826 0.93382 0.81272 0.19597 0.19465 0.12102 1.17422 0.81432 0.72477 0.68856 0.90497 0.88690 0.93133 0.18922 0.16122 0.22261 1.17459 0.81399 0.79904 0.40649 0.89674 0.88256 0.72927 0.09141 0.05085 0.19150 1.17415 0.81431 0.72711 0.69851 0.89078 0.93485 0.93148 0.14593 0.21605 0.19371 0.50590 0.25322 0.50331 0.20945 0.49986 0.20206 0.51080 0.21718 0.50833 0.20895 0.51383 0.26632 0.50993 0.25753 0.51385 0.25563 0.50199 0.23795 0.50270 0.24198 0.50396 0.24142 -1.2514 -0.3575 -1.7271 2.1626 -68.3386 -74.6299 -67.0396 8.5596 -1.5715 2.4782 1.6641 -4.6272 2.9631 8.5596 -1.5715 2.4782 -123.6562 36.5508 -14.1815 -18.8333 7.8738 -21.6727 -20.6049 12.4818 -6.8164 1.9386 -2299.0515 -537.2458 -214.8455 150.4392 -105.7268 91.9651 31.9659 -90.9178 27.1207 -507.2577 -403.6712 -123.4157 17.1977 -35.1329 22.6651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.58159999999998 AuxInfo=1/0/N:7,9,6,5,4,8,1,3,2/CRV:6.3,8.1/rA:20ClSO1CCCCC3CHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s2s3;s8;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.245745 0.000000 5.979716 2.748266 0.000000 2.854795 2.883544 3.386043 0.000000 3.315976 1.894719 2.934166 1.542742 0.000000 1.903612 3.331328 4.547413 1.532315 2.566373 0.000000 3.293969 4.257250 4.266331 1.547698 2.527828 2.563380 0.000000 5.720589 1.867075 1.250161 3.532908 2.849760 4.378915 4.735240 0.000000 6.888902 2.821553 2.458020 4.926874 4.263041 5.543065 6.210675 1.517355 0.000000 3.806927 2.993185 2.777977 1.111169 2.155940 2.118439 2.165995 3.074819 4.395323 0.000000 2.868219 2.429678 3.962793 2.200893 1.102694 2.824134 2.868715 3.764249 5.076324 3.088972 0.000000 4.290516 2.439467 2.482989 2.181885 1.102385 3.512873 2.712658 2.755548 4.230526 2.514028 1.809155 0.000000 2.427303 4.319120 5.174758 2.195692 3.529025 1.100455 2.805156 5.137308 6.259415 2.488090 3.843129 4.358058 0.000000 2.425880 2.875165 4.478868 2.199864 2.807512 1.100784 3.531190 4.033308 4.971952 2.499300 3.113273 3.824599 1.814461 0.000000 3.615333 5.069795 4.930268 2.197558 3.497635 2.784090 1.105406 5.446902 6.862373 2.523087 3.871920 3.738967 2.572230 3.813834 0.000000 2.898336 4.617840 5.051645 2.198095 2.792971 2.875603 1.104345 5.400722 6.880692 3.094835 2.691557 3.058511 3.213923 3.874312 1.786587 0.000000 4.313950 4.503207 3.920061 2.194311 2.770457 3.515071 1.104476 4.631732 6.132099 2.492174 3.245504 2.493660 3.796679 4.369919 1.788243 1.794510 0.000000 7.252713 3.024879 3.159425 5.529902 4.601599 6.131175 6.801703 2.163328 1.104813 5.170665 5.241935 4.541597 6.958111 5.528783 7.560660 7.345535 6.712585 0.000000 6.777318 2.999025 3.184255 5.067902 4.602964 5.389739 6.478608 2.166882 1.104642 4.512718 5.383764 4.807489 6.032689 4.653076 7.028067 7.157365 6.565938 1.781040 0.000000 7.755238 3.795446 2.605998 5.546930 5.002998 6.286981 6.707022 2.154334 1.101126 4.863991 5.902032 4.800393 6.904701 5.795776 7.293907 7.472078 6.493902 1.800488 1.802392 0.000000 2.1522928 0.5486600 0.4778819 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 16873 LenC2= 3310 LenP2D= 10813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.43D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1167.75084505757 -1167.61066556020 0.140179497373 -1167.92233905982 -0.311673499625 -1167.97794378309 -0.055604723264 -1168.00468064772 -0.026736864631 -1168.00658518765 -0.001904539934 -1168.00675125448 -0.000166066829 -1168.00676615478 -0.000014900298 -1168.00676714698 -0.000000992202 -1168.00686981071 -0.000102663729 -1168.00686991027 -0.000000099559 -1168.00686970967 0.000000200597 -1168.00687000703 -0.000000297353 -1168.00687000915 -0.000000002125 -1168.00687000919 -0.000000000043 -1168.00687000920 -0.000000000009 -1168.00687000920 0.000000000005 -1168.00687001 17 1.164690393330e+03 -4.000403488742e+03 1.048467930003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.92327928e-01 -1.40665214e-01 -6.79504128e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022686889 -0.012399425 0.027246626 -0.000952708 -0.038818282 0.004713644 -0.002463628 0.088692480 0.004950402 0.002091745 0.007349136 -0.009200289 0.006335693 0.015686272 0.012055393 -0.016665898 0.000470708 -0.030025881 0.003173558 0.006653042 0.000951596 0.003383588 -0.060654266 -0.003412456 -0.026560307 -0.006613043 -0.008901812 0.003453144 -0.003325731 0.007804645 0.000159977 -0.000428978 -0.004704149 -0.001411178 -0.004352248 -0.004805983 -0.001718452 0.001411758 0.001947829 0.000147377 0.003078310 0.000992212 0.004194306 0.000064869 -0.005276660 0.001181433 -0.001956921 0.003806261 -0.004416392 0.004001039 -0.000321248 0.002411139 -0.000537578 0.002256471 0.003518860 -0.000700418 -0.000633186 0.001450854 0.002379275 0.000556585 0.088692480 0.017068649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.02230148739 -1168.02232843237 -0.000026944985 -1168.02232831123 0.000000121140 -1168.02232865262 -0.000000341391 -1168.02232872618 -0.000000073561 -1168.02232875147 -0.000000025282 -1168.02232875173 -0.000000000266 -1168.02232875179 -0.000000000055 -1168.02232875177 0.000000000012 -1168.02232875 9 1.164067034327e+03 -3.980150929144e+03 1.038767170841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 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 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 -100.682165 -88.099993 -18.782208 -10.020572 -9.954818 -9.933918 -9.928627 -9.919729 -9.892554 -9.160847 -7.701431 -6.986297 -6.973270 -6.972868 -5.723826 -5.718972 -5.712457 -0.979713 -0.780392 -0.738434 -0.710376 -0.678233 -0.618209 -0.601524 -0.517732 -0.481290 -0.442828 -0.425324 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22405 0.97383 1.01259 1.07822 0.93233 1.79478 1.80036 1.79238 0.22854 0.22809 0.22864 0.81518 0.88611 0.78573 0.83712 0.95622 0.77497 0.74108 1.22730 0.97837 1.00766 1.07750 0.86733 1.79284 1.79760 1.80438 0.21172 0.21114 0.21027 0.62774 0.68618 0.77028 0.45030 0.59212 0.80112 1.13256 0.85913 0.97926 0.86270 1.25425 1.05742 1.05184 0.40276 0.21334 0.36989 1.17436 0.81417 0.72957 0.50978 0.87078 0.85331 0.88502 0.04502 0.00837 0.13899 1.17438 0.81415 0.72029 0.79803 0.83969 0.87705 0.91261 0.15863 0.19770 0.18945 1.17450 0.81406 0.73405 0.77814 0.84925 0.91703 0.80479 0.17867 0.17389 0.14803 1.17425 0.81434 0.72454 0.69678 0.89847 0.88090 0.92690 0.17999 0.15785 0.22044 1.17476 0.81400 0.79793 0.45445 0.86407 0.84424 0.71755 0.10113 0.04767 0.18802 1.17420 0.81431 0.72778 0.70986 0.87084 0.93384 0.93256 0.13238 0.21301 0.19923 0.50925 0.23599 0.50598 0.21273 0.50541 0.20354 0.51173 0.22137 0.50908 0.21237 0.50977 0.27521 0.50714 0.26344 0.51009 0.26415 0.50166 0.24414 0.50225 0.24883 0.50423 0.24055 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O C C C C C C H H H H H H H H H H H -0.092951 0.145072 -0.183153 -0.029365 -0.681977 -0.572409 -0.674462 -0.003827 -0.708006 0.254760 0.281285 0.291045 0.266902 0.278548 0.215016 0.229421 0.225761 0.254194 0.248919 0.255226 0.00000 -6.82856862e-01 3.49717919e-03 -5.48936224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7356 0.0089 -1.3953 2.2269 -69.1282 -74.8341 -67.4085 9.1375 -2.0567 3.9363 1.3287 -4.3771 3.0484 9.1375 -2.0567 3.9363 -133.2257 50.7068 -16.1220 -24.4685 19.2577 -18.2851 -19.3124 15.7727 -5.6645 -1.8193 -2250.3847 -590.0384 -249.4898 151.8058 -95.8180 95.7637 52.7798 -85.2242 43.5454 -505.4250 -396.4392 -137.6212 22.5501 -33.1849 23.1074 0 -1168.0223288 5.482E-9 2.71E-5 0.9878679,-3.2542984,2.2664305,6.7934774,-1.5291077,2.9265617 C01 [X(C6H11Cl1O1S1)] -0.6828569 0.0034972 -0.5489362 @ -0.000001518 0.000007782 -0.000003099 0.000023165 0.000043519 -0.000035087 -0.000004835 0.000094359 0.000017366 0.000013147 -0.000007270 -0.000010725 -0.000021587 -0.000015541 0.000015094 -0.000002813 -0.000009899 0.000004933 -0.000003269 0.000007273 0.000005627 -0.000004492 -0.000145988 0.000014981 -0.000032623 -0.000003278 -0.000060966 -0.000001786 0.000006209 -0.000001589 0.000001319 -0.000004542 -0.000003892 0.000001250 -0.000001913 0.000000786 0.000005262 0.000004216 0.000008130 -0.000001340 0.000006276 0.000000135 0.000001074 0.000003216 0.000026803 0.000001302 0.000008352 0.000000249 0.000006558 -0.000015577 0.000003586 -0.000004018 0.000027974 0.000002184 0.000008312 -0.000004163 0.000025273 0.000016891 -0.000001005 -0.000009789 155.58159999999998 AuxInfo=1/0/N:7,9,6,5,4,8,1,3,2/CRV:6.3,8.1/rA:20ClSO1CCCCC3CHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s2s3;s8;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000294519 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.58159999999998 0 1 AuxInfo=1/0/N:7,9,6,5,4,8,1,3,2/CRV:6.3,8.1/rA:20ClSO1CCCCC3CHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s2s3;s8;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4481.inp" -scrdir="/scratch/" chk=000294519-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 000294519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 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 (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| 0.000185 0.000061 0.129900 0.038368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.445604e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 609.2943958908 128 284 128 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.58159999999998 AuxInfo=1/0/N:7,9,6,5,4,8,1,3,2/CRV:6.3,8.1/rA:20ClSO1CCCCC3CHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s2s3;s8;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.245745 0.000000 5.979716 2.748266 0.000000 2.854794 2.883545 3.386044 0.000000 3.315976 1.894719 2.934166 1.542742 0.000000 1.903612 3.331328 4.547413 1.532315 2.566374 0.000000 3.293968 4.257250 4.266331 1.547698 2.527828 2.563380 0.000000 5.720589 1.867076 1.250160 3.532908 2.849760 4.378915 4.735240 0.000000 6.888902 2.821553 2.458020 4.926874 4.263041 5.543064 6.210675 1.517354 0.000000 3.806927 2.993185 2.777977 1.111168 2.155940 2.118438 2.165995 3.074820 4.395323 0.000000 2.868219 2.429678 3.962794 2.200893 1.102694 2.824134 2.868715 3.764249 5.076323 3.088972 0.000000 4.290515 2.439467 2.482990 2.181885 1.102384 3.512873 2.712658 2.755549 4.230526 2.514028 1.809155 0.000000 2.427302 4.319121 5.174759 2.195692 3.529025 1.100455 2.805156 5.137308 6.259415 2.488090 3.843129 4.358058 0.000000 2.425880 2.875166 4.478868 2.199865 2.807512 1.100784 3.531190 4.033308 4.971952 2.499300 3.113274 3.824599 1.814461 0.000000 3.615333 5.069796 4.930269 2.197558 3.497635 2.784090 1.105406 5.446902 6.862373 2.523087 3.871921 3.738968 2.572230 3.813834 0.000000 2.898336 4.617840 5.051645 2.198095 2.792971 2.875603 1.104345 5.400722 6.880692 3.094834 2.691558 3.058511 3.213923 3.874313 1.786587 0.000000 4.313949 4.503207 3.920062 2.194311 2.770457 3.515071 1.104476 4.631732 6.132099 2.492174 3.245504 2.493660 3.796679 4.369919 1.788244 1.794510 0.000000 7.252713 3.024879 3.159424 5.529902 4.601598 6.131174 6.801703 2.163327 1.104813 5.170665 5.241934 4.541597 6.958111 5.528783 7.560660 7.345535 6.712585 0.000000 6.777317 2.999025 3.184254 5.067902 4.602963 5.389738 6.478608 2.166881 1.104641 4.512718 5.383763 4.807489 6.032689 4.653076 7.028067 7.157365 6.565938 1.781040 0.000000 7.755238 3.795446 2.605997 5.546930 5.002998 6.286980 6.707022 2.154334 1.101126 4.863991 5.902031 4.800393 6.904701 5.795776 7.293908 7.472078 6.493902 1.800487 1.802391 0.000000 C6H11ClOS 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 0 155.58159999999998 AuxInfo=1/0/N:7,9,6,5,4,8,1,3,2/CRV:6.3,8.1/rA:20ClSO1CCCCC3CHHHHHHHHHHH/rB:;;;s2s4;s1s4;s4;s2s3;s8;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.1522927 0.5486600 0.4778819 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= 3570 NPrTT= 16873 LenC2= 3310 LenP2D= 10813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.43D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1167.76078164843 -1167.48106236581 0.279719282626 -1167.91150054094 -0.430438175136 -1167.99690333649 -0.085402795546 -1168.01982551780 -0.022922181306 -1168.02225580771 -0.002430289917 -1168.02237517756 -0.000119369847 -1168.02238748289 -0.000012305325 -1168.02238855577 -0.000001072889 -1168.02226890993 0.000119645849 -1168.02226892029 -0.000000010365 -1168.02226894505 -0.000000024755 -1168.02226910982 -0.000000164775 -1168.02226914786 -0.000000038042 -1168.02226914864 -0.000000000781 -1168.02226914872 -0.000000000080 -1168.02226914872 0.000000000005 -1168.02226915 17 1.164067206860e+03 -3.980151401225e+03 1.038767529325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164191. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.87D-15 1.59D-09 XBig12= 1.45D+02 4.69D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.87D-15 1.59D-09 XBig12= 8.98D+01 2.12D+00. 60 vectors produced by pass 2 Test12= 5.87D-15 1.59D-09 XBig12= 1.72D-01 6.43D-02. 60 vectors produced by pass 3 Test12= 5.87D-15 1.59D-09 XBig12= 5.90D-05 1.17D-03. 33 vectors produced by pass 4 Test12= 5.87D-15 1.59D-09 XBig12= 4.44D-09 6.44D-06. 3 vectors produced by pass 5 Test12= 5.87D-15 1.59D-09 XBig12= 2.45D-13 8.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 276 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.538 1.530 91.257 11.952 2.724 69.886 184.863 25.754 191.048 32.236 15.133 116.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT493.500S 2018-04-17T13:04:52.000+02:00 -100.68218 -88.09996 -18.78220 -10.02056 -9.95483 -9.93391 -9.92863 -9.91973 -9.89255 -9.16086 -7.70141 -6.98631 -6.97328 -6.97288 -5.72380 -5.71895 -5.71243 -0.97970 -0.78039 -0.73843 -0.71037 -0.67823 -0.61821 -0.60152 -0.51773 -0.48128 -0.44283 -0.42533 -0.42215 -0.41210 -0.39784 -0.38420 -0.36351 -0.35349 -0.34951 -0.33924 -0.33085 -0.32236 -0.30310 -0.29286 -0.25170 -0.24760 -0.22928 -0.22616 -0.07283 -0.02583 -0.00962 0.01969 0.09141 0.09626 0.10231 0.11586 0.12141 0.13538 0.14356 0.15116 0.15369 0.16172 0.16792 0.18033 0.18901 0.19846 0.20619 0.23864 0.24192 0.25231 0.26021 0.27367 0.29528 0.30807 0.32478 0.33354 0.33880 0.36109 0.37366 0.39053 0.40449 0.42700 0.45241 0.46513 0.48442 0.53931 0.55438 0.60786 0.61255 0.63943 0.65449 0.70604 0.71748 0.72139 0.74089 0.77045 0.80761 0.83488 0.87369 0.90757 0.94650 0.97968 1.02713 1.04041 1.05969 1.07211 1.11053 1.11562 1.14717 1.16865 1.18847 1.22887 1.26197 1.31718 1.60014 5.13073 5.13735 5.22698 5.91515 5.91920 5.93938 7.41599 8.66456 22.36484 22.44853 22.58597 22.59808 22.61103 22.64826 41.49382 191.66103 217.53605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O C C C C C C H H H H H H H H H H H -0.092936 0.145211 -0.183165 -0.029747 -0.681892 -0.572321 -0.674295 -0.003889 -0.707979 0.254837 0.281252 0.291007 0.266916 0.278536 0.215000 0.229399 0.225745 0.254191 0.248905 0.255225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl S O C C C C C C -0.092936 0.145211 -0.183165 0.225090 -0.109633 -0.026869 -0.004151 -0.003889 0.050343 0.00000 7.28189044e-01 4.11912771e-02 4.85289060e-01 1.20538346e+02 1.52984638e+00 9.12569215e+01 1.19515002e+01 2.72416142e+00 6.98858571e+01 -51.9460 -19.0594 -11.2432 -0.0016 -0.0010 0.0014 9.3552 33.8374 44.3481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.6050 33.7684 44.2579 81.4253 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