Gaussian 09 GINC-KIMIK2027 CBGUSER 000255015 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 315.3673999999999 0 1 AuxInfo=1/0/N:16,11,12,15,13,14,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:22ClClClClClO1NC3C3C3CC3C3C3C3CHHHHHH/rB:;;;;;;s7;s1s8;s2s8;;s6s7s11;s3s10;s4s9;s5s13s14;s11;s7;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12401.inp" -scrdir="/scratch/" chk=000255015.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 7 7 8 8 9 10 11 11 11 11 13 14 16 16 16 9 10 13 14 15 12 8 12 17 9 10 14 13 12 16 18 19 15 15 20 21 22 1.7087 1.7007 1.7025 1.7032 1.7014 1.2085 1.4216 1.4265 1.0235 1.4138 1.4126 1.3982 1.4019 1.5161 1.5227 1.1087 1.1149 1.4011 1.4018 1.0998 1.0983 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 7 7 9 1 1 8 2 2 8 12 12 12 16 16 18 6 6 7 3 3 10 4 4 9 5 5 13 11 11 11 20 20 21 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 15 15 15 16 16 16 16 16 16 12 17 17 9 10 10 8 14 14 8 13 13 16 18 19 18 19 19 7 11 11 10 15 15 9 15 15 13 14 14 20 21 22 21 22 22 123.4636 116.0463 119.3819 120.1072 121.4278 118.429 119.8743 119.2113 120.914 120.4872 119.0983 120.4042 111.1679 111.4806 107.642 111.0712 109.939 105.3136 121.4885 125.0405 113.4699 119.7446 119.7588 120.4922 119.9466 119.9323 120.1199 120.2332 120.1597 119.6067 111.5109 110.8592 112.5466 106.9286 107.4158 107.3016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 17 17 8 8 17 17 7 7 10 10 7 7 9 9 1 1 8 8 2 2 8 8 16 16 18 18 19 19 12 12 12 18 18 18 19 19 19 3 3 10 10 4 4 9 9 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 9 10 9 10 6 11 6 11 1 14 1 14 2 13 2 13 4 15 4 15 3 15 3 15 6 7 6 7 6 7 20 21 22 20 21 22 20 21 22 5 14 5 14 5 13 5 13 -130.4981 51.716 37.362 -140.4239 1.2505 -178.3869 -166.2265 14.1362 1.3288 -178.8853 179.1805 -1.0336 1.1246 179.9456 -176.6973 2.1237 -0.318 179.291 179.8947 -0.4963 -2.0976 177.1324 179.0651 -1.7049 101.6707 -78.707 -133.8086 45.8137 -18.7862 160.8361 -56.0038 -175.0237 64.791 179.2448 60.2249 -59.9604 63.087 -55.9329 -176.1182 -0.3981 179.3737 -179.628 0.1438 0.3325 -179.4396 -179.2765 0.9514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 8256 NPrTT= 39130 LenC2= 6827 LenP2D= 20783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.51D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00295 0.00611 0.01152 0.01558 0.01763 0.01880 0.02026 0.02038 0.02073 0.02078 0.02086 0.02572 0.03445 0.04069 0.04445 0.05054 0.05534 0.05734 0.09059 0.12373 0.13214 0.15649 0.16002 0.16117 0.17598 0.20388 0.21800 0.23891 0.24559 0.24935 0.24992 0.25145 0.26291 0.26501 0.27871 0.29187 0.29445 0.30361 0.31895 0.32181 0.32413 0.33422 0.33920 0.34059 0.34666 0.35011 0.35327 0.35633 0.35909 0.40846 0.41428 0.41604 0.43383 0.43880 0.46026 0.50518 0.51640 0.54623 1.09511 RFO step: Lambda=-1.88748589D-08. 1 2 3 0.00276428 0.00000449 0.00000000 0.00000319 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.41772 3.39214 3.39548 3.39583 3.39494 2.37548 2.67824 2.67272 1.93353 2.68410 2.68483 2.66382 2.67141 2.89311 2.91482 2.09304 2.09516 2.67456 2.67505 2.08362 2.08617 2.08651 2.16267 2.04338 2.04746 2.09639 2.12782 2.05873 2.06094 2.09721 2.12501 2.08314 2.09064 2.10816 1.95425 1.93566 1.86491 1.93529 1.91231 1.85741 2.13302 2.16172 1.98824 2.09532 2.09040 2.09723 2.10028 2.09847 2.08431 2.09838 2.09385 2.09092 1.92043 1.93056 1.94114 1.89888 1.88041 1.89110 -2.10814 1.05779 0.76653 -2.35073 -0.01050 -3.13086 -2.88459 0.27823 -0.00284 3.13059 3.11537 -0.03438 0.09723 -3.09785 -3.02054 0.06757 -0.00758 3.11711 -3.14084 -0.01615 -0.08107 3.03728 3.11423 -0.05059 0.60650 -2.55672 2.77842 -0.38481 -1.48737 1.63259 -0.91257 -3.01111 1.16970 -3.08469 1.09996 -1.00242 1.15336 -0.94518 -3.04756 -0.01661 3.11688 -3.13503 -0.00154 0.00943 -3.12408 -3.11528 0.03440 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00004 0.00007 -0.00001 -0.00005 -0.00001 0.00000 0.00003 0.00005 0.00000 0.00004 -0.00013 0.00005 0.00006 0.00006 0.00005 0.00000 0.00001 0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00005 -0.00002 -0.00003 0.00007 -0.00004 -0.00003 0.00031 -0.00021 -0.00005 -0.00002 0.00009 -0.00014 -0.00003 0.00019 -0.00017 -0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00006 -0.00003 0.00005 -0.00005 0.00000 0.00008 -0.00012 0.00003 -0.00041 -0.00041 -0.00003 -0.00002 0.00037 0.00070 -0.00002 0.00031 -0.00002 -0.00006 -0.00002 -0.00007 0.00010 0.00018 0.00011 0.00018 0.00000 -0.00011 0.00004 -0.00007 -0.00009 -0.00009 -0.00017 -0.00016 -0.00455 -0.00489 -0.00451 -0.00484 -0.00481 -0.00515 0.00003 -0.00008 -0.00009 0.00009 -0.00002 -0.00003 0.00022 0.00011 0.00010 -0.00004 0.00003 -0.00004 0.00002 0.00004 -0.00002 0.00016 0.00009 0.00006 0.00005 -0.00004 -0.00005 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00005 0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00021 0.00018 0.00014 0.00011 -0.00004 -0.00004 0.00004 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00001 0.00002 0.00001 0.00005 0.00001 0.00004 0.00005 0.00007 0.00019 0.00019 0.00015 0.00015 0.00011 0.00011 0.00013 0.00012 0.00011 0.00019 0.00018 0.00016 0.00019 0.00018 0.00016 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00004 0.00005 -0.00003 -0.00003 -0.00003 0.00011 0.00000 -0.00005 -0.00001 -0.00003 0.00003 0.00008 0.00001 0.00001 -0.00015 0.00005 0.00005 0.00010 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00005 0.00003 0.00001 -0.00005 0.00004 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00034 -0.00026 -0.00005 -0.00004 0.00014 -0.00015 -0.00004 0.00021 -0.00018 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00008 -0.00003 -0.00002 0.00007 -0.00015 0.00005 -0.00020 -0.00022 0.00011 0.00009 0.00033 0.00066 0.00002 0.00035 -0.00003 -0.00009 -0.00001 -0.00008 0.00011 0.00015 0.00010 0.00013 -0.00001 -0.00009 0.00005 -0.00002 -0.00008 -0.00005 -0.00012 -0.00009 -0.00436 -0.00469 -0.00436 -0.00469 -0.00470 -0.00504 0.00016 0.00004 0.00002 0.00028 0.00016 0.00014 0.00041 0.00029 0.00026 -0.00004 0.00002 -0.00007 -0.00001 0.00005 -0.00001 0.00013 0.00007 3.41776 3.39220 3.39545 3.39581 3.39491 2.37559 2.67824 2.67267 1.93352 2.68407 2.68487 2.66390 2.67142 2.89313 2.91466 2.09309 2.09521 2.67467 2.67509 2.08363 2.08617 2.08652 2.16266 2.04343 2.04749 2.09640 2.12777 2.05877 2.06098 2.09718 2.12500 2.08318 2.09062 2.10815 1.95459 1.93540 1.86486 1.93524 1.91246 1.85726 2.13298 2.16193 1.98806 2.09532 2.09041 2.09722 2.10026 2.09850 2.08430 2.09837 2.09386 2.09092 1.92052 1.93053 1.94112 1.89894 1.88026 1.89115 -2.10834 1.05757 0.76664 -2.35064 -0.01017 -3.13020 -2.88458 0.27857 -0.00286 3.13050 3.11537 -0.03446 0.09734 -3.09770 -3.02044 0.06770 -0.00759 3.11702 -3.14078 -0.01617 -0.08115 3.03723 3.11411 -0.05069 0.60215 -2.56141 2.77406 -0.38950 -1.49207 1.62756 -0.91241 -3.01106 1.16972 -3.08441 1.10012 -1.00229 1.15377 -0.94489 -3.04729 -0.01665 3.11690 -3.13510 -0.00155 0.00948 -3.12409 -3.11515 0.03446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000012 0.008977 0.002764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.680940e-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 1 2 3 4 5 6 7 7 7 8 8 9 10 11 11 11 11 13 14 16 16 16 9 10 13 14 15 12 8 12 17 9 10 14 13 12 16 18 19 15 15 20 21 22 1.8086 1.795 1.7968 1.797 1.7965 1.257 1.4173 1.4143 1.0232 1.4204 1.4208 1.4096 1.4136 1.531 1.5425 1.1076 1.1087 1.4153 1.4156 1.1026 1.104 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 12 7 7 9 1 1 8 2 2 8 12 12 12 16 16 18 6 6 7 3 3 10 4 4 9 5 5 13 11 11 11 20 20 21 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 15 15 15 16 16 16 16 16 16 12 17 17 9 10 10 8 14 14 8 13 13 16 18 19 18 19 19 7 11 11 10 15 15 9 15 15 13 14 14 20 21 22 21 22 22 123.9116 117.077 117.3107 120.1141 121.9151 117.9566 118.0829 120.1614 121.754 119.3554 119.785 120.7888 111.9702 110.905 106.8516 110.8837 109.5676 106.4219 122.2132 123.8572 113.9176 120.0529 119.7712 120.1625 120.3372 120.2336 119.4221 120.2286 119.9687 119.8011 110.0327 110.6131 111.2192 108.7977 107.7393 108.3523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 17 17 8 8 17 17 7 7 10 10 7 7 9 9 1 1 8 8 2 2 8 8 16 16 18 18 19 19 12 12 12 18 18 18 19 19 19 3 3 10 10 4 4 9 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 9 10 9 10 6 11 6 11 1 14 1 14 2 13 2 13 4 15 4 15 3 15 3 15 6 7 6 7 6 7 20 21 22 20 21 22 20 21 22 5 14 5 14 5 13 5 -120.7873 60.6068 43.9192 -134.6867 -0.6015 -179.3852 -165.2751 15.9412 -0.1624 179.3697 178.4978 -1.9701 5.5706 -177.494 -173.064 3.8714 -0.4343 178.5975 -179.9568 -0.925 -4.6452 174.0235 178.4325 -2.8988 34.75 -146.4893 159.1915 -22.0477 -85.22 93.5408 -52.2863 -172.5237 67.0188 -176.7397 63.0229 -57.4346 66.0828 -54.1546 -174.6121 -0.9518 178.584 -179.6243 -0.0885 0.5405 -178.9964 -178.4923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.3673999999999 AuxInfo=1/0/N:16,11,12,15,13,14,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:22ClClClClClO1NC3C3C3CC3C3C3C3CHHHHHH/rB:;;;;;;s7;s1s8;s2s8;;s6s7s11;s3s10;s4s9;s5s13s14;s11;s7;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.408098 0.000000 6.206811 3.074093 0.000000 3.082407 6.207318 5.373139 0.000000 5.368237 5.361794 3.102886 3.106465 0.000000 4.768475 2.783480 5.184539 6.499365 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97463 1.00931 1.09253 0.91856 1.79959 1.78804 1.80118 0.22703 0.22789 0.22734 0.88985 0.74356 0.90484 0.82833 0.61233 0.91407 0.74383 1.22401 0.97493 1.00864 1.09644 0.91814 1.79940 1.79125 1.79806 0.22689 0.22767 0.22743 0.88929 0.78420 0.86699 0.80171 0.67211 0.83965 0.74383 1.22402 0.97472 1.00919 1.09560 0.91244 1.79964 1.78785 1.80125 0.22687 0.22797 0.22727 0.89252 0.74077 0.90659 0.81179 0.60360 0.91051 0.74383 1.22402 0.97469 1.00926 1.09491 0.91277 1.79846 1.79126 1.79905 0.22698 0.22768 0.22749 0.87727 0.78435 0.87820 0.79233 0.66733 0.87103 0.74383 1.22402 0.97469 1.00926 1.09557 0.91093 1.78280 1.80404 1.80190 0.22835 0.22652 0.22722 0.67687 0.94850 0.91486 0.50072 0.89739 0.92107 1.13245 0.85921 0.97464 0.83393 1.30916 1.08003 1.02447 0.39702 0.24536 0.31315 1.15916 0.83110 0.81950 0.75868 0.93837 1.02215 1.15375 0.12667 0.24925 0.45966 1.17428 0.81403 0.75691 0.21884 0.83185 0.91039 0.85467 -0.10305 -0.46347 0.02322 1.17425 0.81388 0.73581 0.69033 0.91228 0.83818 0.87902 0.18133 0.02583 0.23783 1.17426 0.81387 0.73931 0.65985 0.90117 0.86743 0.85785 0.14653 0.05670 0.19174 1.17422 0.81422 0.72379 0.65027 0.86800 0.91956 0.90695 0.12769 0.16784 0.15437 1.17454 0.81402 0.79493 0.24043 0.90078 0.82119 0.76697 0.06443 0.07468 0.12525 1.17425 0.81390 0.73895 0.61914 0.91175 0.83988 0.87840 -0.02182 -0.02264 0.19194 1.17425 0.81391 0.73843 0.61273 0.90442 0.85936 0.86941 -0.02579 -0.02244 0.19094 1.17424 0.81391 0.73597 0.64800 0.81888 0.92704 0.88665 -0.03994 0.00377 0.20252 1.17421 0.81439 0.72683 0.67371 0.92087 0.89237 0.90927 0.21919 0.15996 0.18645 0.49028 0.19479 0.51005 0.26261 0.50437 0.24868 0.51054 0.24552 0.51237 0.25182 0.51504 0.27628 -2.4711 2.8519 -1.6817 4.1314 -116.4260 -130.4570 -126.5290 -7.0566 4.2048 0.3709 8.0447 -5.9863 -2.0583 -7.0566 4.2048 0.3709 -188.5120 17.4996 3.4746 -37.6747 17.1807 -9.8852 -44.9680 5.3947 -5.4191 -3.7693 -4699.9222 -2278.5163 -562.1755 4.9067 -107.2753 8.3811 -362.4550 -147.2634 -388.7319 -1221.3800 -922.2172 -473.5657 -112.6819 -31.4439 11.6770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.3673999999999 AuxInfo=1/0/N:16,11,12,15,13,14,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:22ClClClClClO1NC3C3C3CC3C3C3C3CHHHHHH/rB:;;;;;;s7;s1s8;s2s8;;s6s7s11;s3s10;s4s9;s5s13s14;s11;s7;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543143 0.000000 6.417019 3.207659 0.000000 3.226022 6.415002 5.564327 0.000000 5.572239 5.557836 3.212078 3.217860 0.000000 4.671022 3.144946 5.394237 6.494758 6.743390 0.000000 3.005650 3.074230 5.265263 5.241327 6.065862 2.340091 0.000000 2.776140 2.782299 4.116984 4.123495 4.649086 2.877378 1.417264 0.000000 1.808580 4.088970 4.608549 2.788397 4.096701 3.957515 2.458870 1.420364 0.000000 4.093320 1.795045 2.787662 4.626012 4.108411 3.174008 2.481166 1.420753 2.434758 0.000000 4.815485 4.389464 7.203897 7.515857 8.406929 2.463415 2.469810 3.823454 4.806619 4.594557 0.000000 4.027877 3.260912 5.789355 6.309475 6.947238 1.257049 1.414342 2.499133 3.589436 3.192034 1.530969 0.000000 4.620228 2.782381 1.796812 4.107949 2.791205 4.332708 3.770172 2.464364 2.811760 1.413649 5.966361 4.516500 0.000000 2.796408 4.619626 4.103446 1.796998 2.787843 4.958281 3.759567 2.472227 1.409635 2.829145 6.138593 4.818495 2.449164 0.000000 4.111328 4.100687 2.785159 2.791914 1.796525 5.103876 4.269650 2.852701 2.439551 2.451960 6.627340 5.190511 1.415317 1.415576 0.000000 5.675595 5.524080 8.214472 8.395722 9.367790 2.927288 3.740571 4.972750 5.831591 5.725978 1.542455 2.547545 7.023908 7.123577 7.639020 0.000000 2.746152 3.883313 6.047607 5.376029 6.595641 3.217188 1.023179 2.091812 2.732089 3.281481 2.571139 2.091694 4.491737 4.102284 4.820569 3.908287 0.000000 4.409473 4.966475 7.680252 7.354715 8.591690 3.328379 2.551519 3.958569 4.732599 4.949992 1.107588 2.186487 6.297456 6.128881 6.799303 2.196341 2.200690 0.000000 5.636820 4.185920 7.249072 8.203230 8.807398 2.923588 2.975127 4.274682 5.428833 4.795106 1.108710 2.134769 6.203610 6.710935 7.038897 2.180348 3.098779 1.774913 0.000000 6.246420 5.338064 7.963597 8.694672 9.344159 2.641085 4.114659 5.184140 6.145207 5.708353 2.181763 2.739384 6.950793 7.332290 7.677088 1.102604 4.518008 3.105408 2.556927 0.000000 6.496228 6.340106 9.176566 9.354359 10.400055 3.969215 4.600310 5.914489 6.776850 6.674484 2.190167 3.501713 8.011922 8.107789 8.650524 1.103952 4.610922 2.564834 2.489171 1.794126 0.000000 5.261515 6.060131 8.478895 8.020823 9.274774 3.202974 3.908317 5.037052 5.655219 5.951917 2.197973 2.873777 7.157711 6.927714 7.586568 1.104132 4.018974 2.538655 3.105422 1.782332 1.790359 0.000000 0.4042866 0.2304872 0.1544945 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= 200 200 200 200 200 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 8256 NPrTT= 39130 LenC2= 6738 LenP2D= 20409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.09D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2775.50009575630 -2775.02938245829 0.470713298014 -2775.53761499670 -0.508232538408 -2775.66883940247 -0.131224405767 -2775.73729509533 -0.068455692860 -2775.75050868142 -0.013213586098 -2775.75213009233 -0.001621410908 -2775.75266811947 -0.000538027134 -2775.75269032446 -0.000022204994 -2775.75270006665 -0.000009742190 -2775.75270058345 -0.000000516805 -2775.75271883172 -0.000018248264 -2775.75271896998 -0.000000138259 -2775.75271866945 0.000000300527 -2775.75271915949 -0.000000490039 -2775.75271917514 -0.000000015650 -2775.75271917680 -0.000000001663 -2775.75271917696 -0.000000000162 -2775.75271917693 0.000000000035 -2775.75271917693 0.000000000001 -2775.75271918 20 2.768402809999e+03 -1.009041147153e+04 2.788368467175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259881993. IVT= 155970 IEndB= 155970 NGot= 939524096 MDV= 684473796 LenX= 684473796 LenY= 684428411 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.72219572e-01 1.12202900e+00 -6.61643080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.027054720 0.041341844 0.010718919 -0.020217000 -0.035506002 -0.028235418 0.024228099 -0.042877353 -0.011724647 0.026947240 0.038139130 0.020254859 0.049678923 -0.004838045 0.008765220 0.011845187 -0.056539556 0.042388907 0.004453031 -0.000597400 0.000983197 -0.008516984 0.001779732 -0.000315547 0.011772092 -0.033395907 -0.011589952 0.010556778 0.026599678 0.015329058 -0.008542208 -0.012705349 -0.010488263 -0.009254897 0.055100884 -0.037855599 -0.014749963 0.027008606 0.009095662 -0.016158485 -0.023444577 -0.013103688 -0.032695016 0.002775246 -0.005777004 -0.008201094 0.006865420 0.007103158 -0.002716130 -0.001169181 0.000177643 0.002595043 0.001992727 0.001490936 0.005406253 0.004723403 0.002237149 0.001044554 -0.001772707 0.002589697 -0.003742343 0.000982250 -0.001575652 0.003321640 0.005537157 -0.000468638 0.056539556 0.020872137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2775.78249684318 -2775.78258367957 -0.000086836392 -2775.78288418420 -0.000300504625 -2775.78288439021 -0.000000206012 -2775.78288414990 0.000000240310 -2775.78288463075 -0.000000480854 -2775.78288465588 -0.000000025121 -2775.78288465705 -0.000000001173 -2775.78288465722 -0.000000000172 -2775.78288465718 0.000000000044 -2775.78288465724 -0.000000000059 -2775.78288466 11 2.767094623315e+03 -9.989661974606e+03 2.738721661120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259881993. IVT= 155970 IEndB= 155970 NGot= 939524096 MDV= 684473796 LenX= 684473796 LenY= 684428411 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -100.744908 -100.738198 -100.736928 -100.734665 -100.731583 -18.755393 -14.062168 -10.023659 -10.015293 -10.014981 -10.013638 -10.013154 -10.010586 -10.007201 -9.926129 -9.895835 -9.223727 -9.217018 -9.215739 -9.213500 -9.210455 -7.049967 -7.043635 -7.042363 -7.040118 -7.037022 -7.035642 -7.034995 -7.028850 -7.027940 -7.027597 -7.026639 -7.025370 -7.024382 -7.022270 -7.021431 -0.972618 -0.901810 -0.871030 -0.845105 -0.823044 -0.804456 -0.791266 -0.771451 -0.725144 -0.693705 -0.686507 -0.620646 -0.585013 -0.577531 -0.548749 -0.517282 -0.500959 -0.469582 -0.451037 -0.437495 -0.429498 -0.425612 -0.420025 -0.403693 -0.394003 -0.373084 -0.371860 -0.363084 -0.348763 -0.338638 -0.329744 -0.317954 -0.317075 -0.314796 -0.312861 -0.308636 -0.300829 -0.290981 -0.287236 -0.272562 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5.892052 5.897021 5.902589 5.935423 5.991428 8.615147 8.787523 8.853144 8.915868 8.948104 22.196874 22.404716 22.500973 22.510849 22.559904 22.611145 22.622212 22.634455 22.748021 31.488788 41.547994 217.496254 217.691826 217.766957 217.836655 217.864242 137.016848 137.016823 137.016827 137.016816 137.016782 29.116927 22.044822 15.958315 15.955778 15.955202 15.954917 15.955490 15.955151 15.955759 15.956784 15.957657 21.398405 21.398399 21.398401 21.398375 21.398388 20.478808 20.478276 20.478264 20.478236 20.478245 20.497952 20.498309 20.498123 20.498735 20.498112 20.498776 20.498074 20.498763 20.498104 20.498549 2.440394 1.975337 2.073152 2.384904 2.559875 2.899073 3.035768 2.518001 1.648038 2.081228 2.514650 1.763581 1.996882 1.742052 1.627083 1.665442 1.524659 2.035034 1.531060 2.207194 2.167296 1.151000 1.137648 2.171979 2.091191 1.897060 1.647143 1.608151 1.707638 1.444814 1.297787 2.255583 2.266309 1.373121 2.166560 2.294062 2.421227 2.443580 2.322367 2.639771 2.199158 2.065055 1.988074 2.349138 2.731916 1.821898 1.869497 2.743884 2.205476 2.925417 3.128060 2.875118 1.648465 2.021568 1.151120 1.180338 1.824716 1.197861 1.634686 1.166901 1.575238 1.090019 1.318418 1.244450 1.618278 1.820966 1.643160 1.419199 1.341213 1.470573 1.767273 1.594350 1.736213 1.546498 1.696661 2.228386 2.263175 2.276822 2.532595 2.035145 1.900250 2.178481 2.187907 1.625455 1.824551 2.157704 2.296485 1.831522 2.376319 2.681192 2.137991 3.158203 2.822491 2.723732 3.119284 1.910694 2.512606 2.642691 3.034345 2.941773 2.922413 2.405667 3.070633 2.938854 2.890526 3.102806 2.962083 2.868613 3.142373 2.926214 2.879140 2.677066 2.781028 2.763178 2.723884 3.016171 2.800977 2.961722 2.995440 3.076766 3.068447 3.059014 2.980346 3.192546 3.103672 3.037159 3.020114 2.726573 3.195928 2.650494 2.597352 3.069025 3.632475 2.900433 3.734332 4.003347 4.336782 2.840915 4.017045 5.193056 16.522506 16.519319 16.518353 16.522893 16.572205 16.516513 16.548096 16.520581 16.557683 16.538393 16.546343 16.573841 16.582064 16.522490 16.493101 34.780128 34.864606 34.904411 34.939112 34.933313 57.406987 57.407074 57.407412 57.408839 57.402957 57.393339 57.389005 57.386397 57.384971 80.072603 105.844581 561.724804 561.940023 562.021548 562.097283 562.124018 2.767094623315D+03 PT5624.800S 2018-02-13T18:33:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl O N C C C C C C C C C H H H H H H 0.073091 0.109360 0.103569 0.099107 0.111459 -0.169417 -0.518281 0.982329 -0.488750 -0.408713 -0.506909 0.222769 -0.123741 -0.115219 -0.171043 -0.677269 0.314932 0.227343 0.246951 0.243940 0.235812 0.208681 0.00000 -18.75539 -14.06217 -10.02366 -10.01529 -10.01498 -10.01364 -10.01315 -10.01059 -10.00720 -9.92613 -9.89584 -9.22373 -9.21702 -9.21574 -9.21350 -9.21046 -7.04997 -7.04364 -7.04236 -7.04012 -7.03702 -7.03564 -7.03500 -7.02885 -7.02794 -7.02760 -7.02664 -7.02537 -7.02438 -7.02227 -7.02143 -0.97262 -0.90181 -0.87103 -0.84511 -0.82304 -0.80446 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74491 -100.73820 -100.73693 -100.73466 -100.73158 -18.75539 -14.06217 -10.02366 -10.01529 -10.01498 -10.01364 -10.01315 -10.01059 -10.00720 -9.92613 -9.89584 -9.22373 -9.21702 -9.21574 -9.21350 -9.21046 -7.04997 -7.04364 -7.04236 -7.04012 -7.03702 -7.03564 -7.03500 -7.02885 -7.02794 -7.02760 -7.02664 -7.02537 -7.02438 -7.02227 -7.02143 -0.97262 -0.90181 -0.87103 -0.84511 -0.82304 -0.80446 -0.79127 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-0.06991 0.60412 -0.36507 1.78765 -0.07630 -0.78499 -0.67780 -0.43999 -0.55411 0.20606 0.19706 -0.05757 0.08207 -0.19632 0.00381 -0.00257 0.00588 -0.00392 -0.00575 -0.00089 0.00621 -0.00896 -0.00271 0.00916 -0.01049 -0.01075 -0.00992 0.00362 -0.01206 0.00679 0.01215 0.00084 -0.00858 0.00456 -0.00619 -0.04373 0.00360 0.01110 -0.12766 0.01927 0.06743 0.06326 -0.00358 0.01833 -0.02868 0.00145 0.00240 -0.00010 -0.00159 0.00085 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97502 1.00961 1.09535 0.92267 1.80004 1.78458 1.80249 0.22730 0.22862 0.22755 0.89170 0.69343 0.91762 0.86958 0.60072 0.95915 0.74385 1.22398 0.97523 1.00909 1.09812 0.92312 1.79727 1.79026 1.79949 0.22740 0.22808 0.22762 0.85779 0.76704 0.88125 0.80973 0.69268 0.89273 0.74386 1.22398 0.97513 1.00940 1.09912 0.91629 1.80060 1.78381 1.80259 0.22709 0.22870 0.22745 0.90095 0.68376 0.92011 0.86320 0.58130 0.95146 0.74385 1.22398 0.97512 1.00943 1.09892 0.91570 1.79636 1.78950 1.80114 0.22750 0.22814 0.22760 0.84604 0.75747 0.90118 0.79354 0.67641 0.92859 0.74386 1.22398 0.97511 1.00947 1.09913 0.91546 1.78189 1.80390 1.80120 0.22891 0.22672 0.22759 0.65861 0.94431 0.90199 0.55038 0.91161 0.92825 1.13253 0.85915 0.97721 0.85645 1.31582 1.03244 1.02715 0.42921 0.30321 0.27787 1.15915 0.83109 0.82060 0.75163 0.93840 1.08444 1.09501 0.10859 0.34840 0.35263 1.17430 0.81405 0.75750 0.24834 0.83636 0.90740 0.84605 -0.07784 -0.49765 0.13107 1.17440 0.81389 0.73431 0.72902 0.90256 0.79027 0.86599 0.11062 -0.00360 0.24732 1.17440 0.81387 0.73537 0.72042 0.87133 0.84054 0.84623 0.08099 0.02522 0.20887 1.17425 0.81423 0.72528 0.64555 0.85734 0.92085 0.90087 0.10105 0.19644 0.16420 1.17462 0.81409 0.79562 0.26503 0.88726 0.77570 0.79050 0.05778 0.10544 0.08531 1.17439 0.81395 0.73463 0.67272 0.89755 0.80211 0.86416 -0.03553 -0.04601 0.21183 1.17438 0.81396 0.73399 0.66710 0.87429 0.83470 0.85813 -0.03459 -0.05089 0.21602 1.17438 0.81396 0.73249 0.69999 0.79005 0.91330 0.85958 -0.01486 -0.05951 0.21476 1.17424 0.81442 0.72539 0.68360 0.88493 0.94020 0.88331 0.16975 0.23806 0.14850 0.48871 0.19698 0.51361 0.27628 0.50611 0.24460 0.50680 0.23852 0.51070 0.27127 0.50986 0.26953 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 Cl Cl Cl Cl Cl O N C C C C C C C C C H H H H H H 0.026725 0.055276 0.061204 0.059516 0.067649 -0.211034 -0.489944 0.860434 -0.364772 -0.317233 -0.500076 0.248643 -0.089797 -0.087083 -0.124141 -0.662387 0.314310 0.210108 0.249287 0.254678 0.218030 0.220610 0.00000 -8.21171134e-01 9.34362696e-01 -1.07356286e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0872 2.3749 -2.7287 4.1764 -119.2056 -128.8447 -127.4832 -6.0392 6.7081 0.1353 5.9723 -3.6669 -2.3054 -6.0392 6.7081 0.1353 -200.1388 5.9463 2.6789 -51.9757 13.5898 -13.8989 -50.7227 6.8130 -2.6946 -2.7605 -5122.7835 -2536.1700 -418.7287 5.5746 -97.3296 17.7124 -160.2586 -155.7878 -175.7688 -1312.0614 -967.7045 -499.9973 -44.8454 -35.3145 4.0844 0 -2775.7828847 7.843E-9 2.315E-5 4.4402308,-2.7262311,-1.7139996,-4.4899848,4.9872846,0.1005757 C01 [X(C9H6Cl5N1O1)] -0.8211711 0.9343627 -1.0735629 @ 0.000003494 0.000003714 -0.000011924 0.000002809 -0.000012428 0.000013700 -0.000003326 0.000003158 0.000021125 -0.000008327 0.000006633 -0.000007149 -0.000010167 0.000003094 0.000008773 0.000020486 -0.000060703 0.000076475 -0.000032867 -0.000006766 0.000008769 0.000029267 0.000001781 0.000009773 -0.000038383 0.000010638 -0.000012615 -0.000017056 -0.000008554 -0.000003700 0.000000925 -0.000006694 0.000023512 0.000002221 0.000079299 -0.000089654 -0.000005428 -0.000031635 0.000007932 0.000021511 0.000019275 0.000001509 0.000034811 0.000007932 0.000013814 -0.000008801 0.000007985 -0.000022165 0.000002244 -0.000014010 -0.000007140 0.000001834 -0.000004050 -0.000011771 0.000004545 -0.000008578 -0.000005377 0.000002090 0.000001799 0.000004838 -0.000002599 -0.000000117 -0.000011959 0.000000718 0.000008224 -0.000006766 315.3673999999999 AuxInfo=1/0/N:16,11,12,15,13,14,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:22ClClClClClO1NC3C3C3CC3C3C3C3CHHHHHH/rB:;;;;;;s7;s1s8;s2s8;;s6s7s11;s3s10;s4s9;s5s13s14;s11;s7;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000255015 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H6Cl5NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.3673999999999 0 1 AuxInfo=1/0/N:16,11,12,15,13,14,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:22ClClClClClO1NC3C3C3CC3C3C3C3CHHHHHH/rB:;;;;;;s7;s1s8;s2s8;;s6s7s11;s3s10;s4s9;s5s13s14;s11;s7;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13748.inp" -scrdir="/scratch/" chk=000255015-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 000255015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000050 0.080085 0.034844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.884752e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.0627288370 212 468 212 80 80 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 22 22 22 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 0 315.3673999999999 AuxInfo=1/0/N:16,11,12,15,13,14,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:22ClClClClClO1NC3C3C3CC3C3C3C3CHHHHHH/rB:;;;;;;s7;s1s8;s2s8;;s6s7s11;s3s10;s4s9;s5s13s14;s11;s7;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543144 0.000000 6.417020 3.207659 0.000000 3.226022 6.415002 5.564327 0.000000 5.572239 5.557837 3.212078 3.217860 0.000000 4.671022 3.144946 5.394237 6.494757 6.743390 0.000000 3.005650 3.074231 5.265264 5.241326 6.065862 2.340091 0.000000 2.776140 2.782300 4.116985 4.123495 4.649086 2.877378 1.417263 0.000000 1.808580 4.088971 4.608550 2.788396 4.096701 3.957515 2.458870 1.420364 0.000000 4.093321 1.795045 2.787662 4.626012 4.108411 3.174007 2.481167 1.420754 2.434759 0.000000 4.815485 4.389465 7.203897 7.515857 8.406929 2.463416 2.469811 3.823455 4.806620 4.594557 0.000000 4.027877 3.260912 5.789355 6.309475 6.947238 1.257049 1.414341 2.499133 3.589436 3.192034 1.530969 0.000000 4.620229 2.782382 1.796812 4.107949 2.791205 4.332708 3.770172 2.464365 2.811761 1.413649 5.966362 4.516500 0.000000 2.796409 4.619626 4.103446 1.796998 2.787843 4.958281 3.759567 2.472227 1.409634 2.829146 6.138593 4.818495 2.449165 0.000000 4.111329 4.100687 2.785159 2.791914 1.796525 5.103876 4.269651 2.852702 2.439551 2.451960 6.627341 5.190511 1.415317 1.415576 0.000000 5.675594 5.524080 8.214472 8.395722 9.367790 2.927288 3.740571 4.972750 5.831591 5.725977 1.542454 2.547545 7.023908 7.123577 7.639020 0.000000 2.746152 3.883313 6.047608 5.376028 6.595641 3.217187 1.023179 2.091812 2.732089 3.281481 2.571139 2.091694 4.491738 4.102284 4.820569 3.908286 0.000000 4.409473 4.966476 7.680252 7.354714 8.591690 3.328379 2.551519 3.958569 4.732600 4.949992 1.107588 2.186486 6.297456 6.128881 6.799304 2.196341 2.200690 0.000000 5.636820 4.185921 7.249073 8.203230 8.807399 2.923589 2.975128 4.274682 5.428833 4.795106 1.108710 2.134769 6.203610 6.710936 7.038898 2.180347 3.098778 1.774913 0.000000 6.246419 5.338064 7.963597 8.694672 9.344159 2.641085 4.114659 5.184140 6.145207 5.708352 2.181762 2.739384 6.950793 7.332290 7.677088 1.102604 4.518008 3.105407 2.556927 0.000000 6.496228 6.340106 9.176566 9.354359 10.400055 3.969214 4.600310 5.914488 6.776850 6.674484 2.190167 3.501713 8.011923 8.107789 8.650525 1.103951 4.610922 2.564834 2.489170 1.794125 0.000000 5.261514 6.060131 8.478895 8.020822 9.274774 3.202974 3.908317 5.037052 5.655219 5.951917 2.197973 2.873776 7.157711 6.927714 7.586568 1.104132 4.018974 2.538655 3.105421 1.782331 1.790359 0.000000 C9H6Cl5NO 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 0 315.3673999999999 AuxInfo=1/0/N:16,11,12,15,13,14,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:22ClClClClClO1NC3C3C3CC3C3C3C3CHHHHHH/rB:;;;;;;s7;s1s8;s2s8;;s6s7s11;s3s10;s4s9;s5s13s14;s11;s7;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4042865 0.2304872 0.1544945 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= 8256 NPrTT= 39130 LenC2= 6738 LenP2D= 20409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.09D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2775.53700729450 -2774.98437876823 0.552628526271 -2775.56256560991 -0.578186841678 -2775.72426159763 -0.161695987726 -2775.76863549198 -0.044373894347 -2775.78195678610 -0.013321294120 -2775.78210146482 -0.000144678717 -2775.78248403320 -0.000382568385 -2775.78248600344 -0.000001970239 -2775.78248710960 -0.000001106156 -2775.78288283980 -0.000395730197 -2775.78288315315 -0.000000313355 -2775.78288264504 0.000000508114 -2775.78288331321 -0.000000668175 -2775.78288331979 -0.000000006576 -2775.78288332176 -0.000000001974 -2775.78288332191 -0.000000000154 -2775.78288332187 0.000000000043 -2775.78288332186 0.000000000008 -2775.78288332 19 2.767094489666e+03 -9.989661616636e+03 2.738721514810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882333. IVT= 156310 IEndB= 156310 NGot= 939524096 MDV= 684473456 LenX= 684473456 LenY= 684428071 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= 22578 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259732984. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.53D-14 1.45D-09 XBig12= 3.93D+02 1.12D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.53D-14 1.45D-09 XBig12= 9.20D+01 2.09D+00. 66 vectors produced by pass 2 Test12= 1.53D-14 1.45D-09 XBig12= 8.90D-01 1.86D-01. 66 vectors produced by pass 3 Test12= 1.53D-14 1.45D-09 XBig12= 2.19D-03 5.99D-03. 59 vectors produced by pass 4 Test12= 1.53D-14 1.45D-09 XBig12= 9.35D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 1.53D-14 1.45D-09 XBig12= 1.88D-10 1.25D-06. 3 vectors produced by pass 6 Test12= 1.53D-14 1.45D-09 XBig12= 4.20D-14 2.92D-08. 2 vectors produced by pass 7 Test12= 1.53D-14 1.45D-09 XBig12= 2.68D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 349 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.361 1.181 185.417 11.162 -3.020 80.640 361.274 7.084 366.685 33.425 -17.481 142.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1227.100S 2018-02-13T18:38:20.000+01:00 -100.74491 -100.73820 -100.73693 -100.73467 -100.73159 -18.75539 -14.06215 -10.02366 -10.01530 -10.01498 -10.01364 -10.01315 -10.01059 -10.00720 -9.92613 -9.89584 -9.22373 -9.21702 -9.21574 -9.21351 -9.21046 -7.04997 -7.04364 -7.04237 -7.04012 -7.03702 -7.03564 -7.03499 -7.02886 -7.02794 -7.02760 -7.02664 -7.02537 -7.02439 -7.02227 -7.02143 -0.97261 -0.90181 -0.87103 -0.84511 -0.82304 -0.80446 -0.79127 -0.77145 -0.72515 -0.69370 -0.68651 -0.62065 -0.58501 -0.57753 -0.54875 -0.51728 -0.50096 -0.46958 -0.45104 -0.43749 -0.42950 -0.42561 -0.42003 -0.40369 -0.39400 -0.37308 -0.37186 -0.36308 -0.34876 -0.33864 -0.32975 -0.31795 -0.31707 -0.31480 -0.31286 -0.30864 -0.30083 -0.29098 -0.28724 -0.27256 -0.26632 -0.24177 -0.23525 -0.22280 -0.10575 -0.09105 -0.08542 -0.05126 -0.04093 -0.03324 -0.00485 0.01529 0.03752 0.05245 0.09107 0.10522 0.12910 0.15314 0.15572 0.16861 0.17444 0.17725 0.18205 0.18655 0.20842 0.21837 0.22348 0.24026 0.25585 0.26316 0.27492 0.29991 0.30412 0.31458 0.31507 0.32596 0.32812 0.33148 0.33784 0.34512 0.35104 0.36306 0.37155 0.37777 0.39517 0.41164 0.42575 0.43012 0.45423 0.46300 0.47507 0.48216 0.49382 0.50538 0.52498 0.52715 0.54279 0.58245 0.58764 0.60436 0.61950 0.63361 0.63958 0.64670 0.65558 0.65990 0.66944 0.69306 0.70038 0.70655 0.72667 0.73942 0.76435 0.77464 0.79648 0.80830 0.82628 0.83961 0.86835 0.88663 0.90266 0.91519 0.93689 0.95932 0.96736 0.97985 1.00941 1.03861 1.06112 1.08364 1.08630 1.12781 1.13030 1.15655 1.17392 1.21427 1.27343 1.31157 1.45478 1.69608 5.80705 5.81504 5.83590 5.83772 5.84516 5.85606 5.86507 5.87256 5.87753 5.88364 5.89203 5.89701 5.90259 5.93542 5.99142 8.61514 8.78752 8.85313 8.91587 8.94810 22.19687 22.40472 22.50097 22.51085 22.55990 22.61114 22.62221 22.63445 22.74802 31.48880 41.54800 217.49625 217.69182 217.76695 217.83665 217.86424 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 Cl Cl Cl Cl Cl O N C C C C C C C C C H H H H H H 0.026755 0.055331 0.061230 0.059546 0.067630 -0.211044 -0.490023 0.860655 -0.364910 -0.317279 -0.500125 0.248728 -0.089851 -0.087211 -0.124049 -0.662440 0.314288 0.210123 0.249288 0.254691 0.218040 0.220626 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl O N C C C C C C C C C 0.026755 0.055331 0.061230 0.059546 0.067630 -0.211044 -0.175735 0.860655 -0.364910 -0.317279 -0.040713 0.248728 -0.089851 -0.087211 -0.124049 0.030917 0.00000 -9.02603446e-01 7.62992286e-01 -1.14167833e+00 2.18360959e+02 1.18052422e+00 1.85416877e+02 1.11623887e+01 -3.01979774e+00 8.06404104e+01 -5.4461 -0.0019 -0.0018 0.0015 3.1242 6.8679 29.0078 43.1552 56.5158 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 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 28.7431 43.0749 56.5115 70.7045 77.0550 83.2516 121.6339 182.0126 191.4822 203.5317 204.2533 205.9995 217.1237 247.9705 291.4784 299.4327 309.1525 320.9009 331.4608 353.7328 368.4319 497.0328 523.8670 552.6084 590.7640 596.6561 623.1358 650.0343 699.8258 735.8527 766.1031 794.7406 820.2252 905.5967 929.8621 1018.0610 1060.4371 1078.1625 1092.7402 1161.1995 1245.3387 1256.6597 1310.2363 1339.1506 1342.0316 1394.1971 1396.6981 1442.2767 1445.3664 1473.1640 1486.2267 1530.0393 1553.9393 1648.7523 2979.8378 2998.6829 3031.1654 3094.3850 3108.4385 3523.0709 3.5411 6.7098 11.8519 3.9079 8.5390 6.6886 10.7040 9.4216 3.5471 25.4867 2.0720 4.5200 29.8464 5.7289 4.8766 6.3374 10.3464 13.2944 18.3289 14.9717 10.9995 3.9996 1.3210 5.3097 11.3325 7.0864 10.9965 9.0075 5.1344 6.8447 9.6039 1.3985 12.0983 4.5493 8.1983 2.2775 2.1254 1.9864 4.5500 2.5404 2.5529 1.7295 6.7786 3.3740 2.6825 4.7815 1.2644 2.0977 1.1175 1.0436 1.0526 6.9079 10.6306 6.8632 1.0595 1.0363 1.1002 1.1008 1.1003 1.0766 0.0017 0.0073 0.0223 0.0115 0.0299 0.0273 0.0933 0.1839 0.0766 0.6221 0.0509 0.1130 0.8290 0.2075 0.2441 0.3348 0.5826 0.8066 1.1865 1.1038 0.8797 0.5822 0.2136 0.9553 2.3303 1.4864 2.5158 2.2425 1.4815 2.1837 3.3210 0.5204 4.7956 2.1982 4.1765 1.3908 1.4082 1.3604 3.2011 2.0182 2.3327 1.6092 6.8563 3.5649 2.8465 5.4760 1.4533 2.5710 1.3755 1.3344 1.3699 9.5280 15.1244 10.9923 5.5430 5.4903 5.9561 6.2100 6.2639 7.8732 0.0851 0.9535 4.0314 3.3103 0.0066 1.2580 1.0357 0.8980 0.0530 0.0753 0.8246 0.8164 0.0066 3.0124 12.2631 1.3907 2.1932 0.4576 1.7382 0.3146 1.3153 20.3352 95.5572 1.1676 0.6502 0.6941 23.5497 38.2552 38.4165 30.2881 1.9320 11.9071 1.5751 14.8104 1.9232 14.3122 24.8716 1.8033 6.3804 189.7863 20.0875 1.1898 144.6661 50.8217 16.5175 156.0495 15.6518 352.3861 36.4347 12.8873 17.5224 19.1445 5.5277 106.6642 23.6112 30.2454 13.8197 33.9755 18.7846 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