Gaussian 09 GINC-KIMIK2020 CBGUSER 000224159 EM64L-G09RevD.01 2-Dec-2017 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 245.87499999999994 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:18ClClClClO1O1CCCCC3C3HHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25918.inp" -scrdir="/scratch/" chk=000224159.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 000224159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 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 (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 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 10 10 9 10 11 12 11 12 8 9 13 14 10 15 16 11 17 12 18 1.7818 1.7818 1.7889 1.7889 1.1842 1.1842 1.5322 1.5303 1.1133 1.1148 1.5303 1.1133 1.1148 1.5165 1.1221 1.5166 1.1221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 13 7 7 7 10 10 15 1 1 1 7 7 11 2 2 2 8 8 12 3 3 5 4 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 13 14 13 14 14 10 15 16 15 16 16 7 11 17 11 17 17 8 12 18 12 18 18 5 9 9 6 10 10 112.2746 110.72 110.5228 109.9869 108.5304 104.5025 112.2686 110.7215 110.5253 109.9892 108.5315 104.5014 108.6536 106.5788 107.3564 111.651 111.3428 111.0189 108.6572 106.5802 107.3574 111.64 111.3436 111.0235 120.5318 109.9189 129.5492 120.5354 109.9198 129.5447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 1 1 7 7 17 17 2 2 8 8 18 18 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 15 16 10 15 16 10 15 16 1 11 17 1 11 17 1 11 17 2 12 18 2 12 18 2 12 18 3 5 3 5 3 5 4 6 4 6 4 6 158.5703 -78.073 37.2361 -78.0727 45.284 160.5931 37.2352 160.592 -84.099 -175.3342 67.4066 -57.3036 60.8989 -56.3604 178.9295 -52.864 -170.1232 65.1667 -175.3303 67.4129 -57.2956 60.9034 -56.3534 178.9381 -52.86 -170.1168 65.1747 154.6577 -25.461 -86.8377 93.0436 38.053 -142.0658 154.6345 -25.5031 -86.8618 93.0007 38.0253 -142.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 108 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 18 18 18 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= 5050 NPrTT= 23702 LenC2= 4363 LenP2D= 13667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.04D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00294 0.00365 0.00384 0.00547 0.03564 0.03635 0.04350 0.04362 0.04744 0.04804 0.04943 0.05007 0.06038 0.06052 0.08071 0.08237 0.10172 0.10522 0.11336 0.12120 0.12407 0.16956 0.17536 0.20921 0.22425 0.22510 0.23074 0.24057 0.25000 0.25003 0.25155 0.27021 0.27242 0.27620 0.29377 0.29456 0.29835 0.30723 0.31356 0.31682 0.32094 0.32118 0.32254 0.32314 0.35362 0.96866 1.13160 RFO step: Lambda=-3.54120062D-08. 1 2 3 0.00183234 0.00000139 0.00000000 0.00000083 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.57359 3.57355 3.61291 3.61295 2.30479 2.30478 2.93621 2.91645 2.08729 2.08898 2.91650 2.08730 2.08898 2.88355 2.07465 2.88355 2.07466 1.95589 1.94238 1.92500 1.89912 1.86724 1.87069 1.95600 1.94238 1.92497 1.89908 1.86721 1.87068 1.89665 1.88476 1.83609 1.95172 1.96225 1.92687 1.89660 1.88478 1.83610 1.95175 1.96225 1.92686 2.10818 1.91264 2.26102 2.10817 1.91261 2.26107 2.91868 -1.23345 0.84042 -1.23348 0.89757 2.97144 0.84043 2.97147 -1.23784 -3.07701 1.12732 -1.05186 1.05065 -1.02821 3.07580 -0.96505 -3.04391 1.06010 -3.07707 1.12725 -1.05194 1.05055 -1.02831 3.07568 -0.96510 -3.04397 1.06003 2.34601 -0.85190 -1.85130 1.23398 0.34739 -2.85052 2.34616 -0.85158 -1.85119 1.23426 0.34753 -2.85021 0.00004 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00027 0.00027 -0.00032 -0.00032 0.00004 0.00004 -0.00026 0.00006 0.00002 0.00001 0.00007 0.00002 0.00001 -0.00026 0.00000 -0.00025 0.00000 0.00001 0.00012 0.00005 -0.00005 -0.00009 -0.00006 0.00001 0.00013 0.00004 -0.00004 -0.00009 -0.00006 -0.00012 0.00002 -0.00007 0.00007 -0.00002 0.00009 -0.00012 0.00002 -0.00008 0.00008 -0.00001 0.00010 -0.00005 0.00001 0.00004 -0.00005 0.00002 0.00003 0.00179 0.00184 0.00187 0.00183 0.00188 0.00191 0.00187 0.00192 0.00195 0.00033 0.00034 0.00017 0.00020 0.00020 0.00003 0.00034 0.00034 0.00017 0.00037 0.00038 0.00019 0.00022 0.00023 0.00005 0.00036 0.00037 0.00018 -0.00008 -0.00006 -0.00017 -0.00015 -0.00006 -0.00004 -0.00007 -0.00021 -0.00016 -0.00030 -0.00004 -0.00018 0.00007 0.00009 0.00001 0.00000 -0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00006 -0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00012 -0.00013 -0.00003 0.00001 0.00005 -0.00007 0.00012 -0.00008 -0.00005 0.00001 0.00007 -0.00007 -0.00008 -0.00011 0.00004 0.00004 0.00017 -0.00004 -0.00008 -0.00007 0.00000 0.00002 0.00015 0.00003 0.00003 -0.00005 0.00004 0.00002 -0.00006 0.00022 0.00019 0.00030 0.00026 0.00023 0.00034 0.00032 0.00028 0.00040 0.00026 0.00039 0.00010 0.00014 0.00026 -0.00002 0.00009 0.00022 -0.00007 0.00010 0.00022 0.00000 0.00003 0.00016 -0.00006 -0.00003 0.00010 -0.00013 -0.00004 0.00002 -0.00016 -0.00010 0.00005 0.00011 0.00000 0.00006 -0.00010 -0.00004 0.00005 0.00011 0.00035 0.00036 -0.00031 -0.00032 0.00001 0.00001 -0.00023 0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00021 -0.00001 -0.00023 -0.00001 0.00000 0.00025 -0.00009 -0.00008 -0.00009 -0.00001 -0.00006 0.00025 -0.00004 -0.00009 -0.00007 0.00001 -0.00019 -0.00006 -0.00018 0.00011 0.00002 0.00026 -0.00016 -0.00006 -0.00015 0.00008 0.00001 0.00025 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00003 0.00201 0.00204 0.00217 0.00209 0.00211 0.00225 0.00218 0.00220 0.00234 0.00059 0.00072 0.00027 0.00033 0.00047 0.00001 0.00043 0.00056 0.00010 0.00047 0.00060 0.00019 0.00026 0.00039 -0.00002 0.00033 0.00047 0.00006 -0.00012 -0.00004 -0.00032 -0.00025 -0.00001 0.00007 -0.00007 -0.00015 -0.00026 -0.00034 0.00001 -0.00007 3.57394 3.57392 3.61260 3.61263 2.30480 2.30479 2.93598 2.91649 2.08730 2.08900 2.91650 2.08730 2.08900 2.88333 2.07464 2.88332 2.07464 1.95589 1.94263 1.92492 1.89904 1.86715 1.87069 1.95594 1.94263 1.92493 1.89899 1.86713 1.87069 1.89646 1.88470 1.83592 1.95183 1.96227 1.92713 1.89644 1.88472 1.83596 1.95183 1.96227 1.92711 2.10817 1.91268 2.26100 2.10816 1.91265 2.26104 2.92070 -1.23142 0.84259 -1.23139 0.89968 2.97368 0.84261 2.97368 -1.23550 -3.07642 1.12804 -1.05159 1.05098 -1.02774 3.07581 -0.96463 -3.04335 1.06020 -3.07660 1.12786 -1.05174 1.05081 -1.02792 3.07566 -0.96477 -3.04350 1.06009 2.34589 -0.85194 -1.85163 1.23373 0.34738 -2.85045 2.34609 -0.85173 -1.85145 1.23392 0.34754 -2.85028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000014 0.006711 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.919897e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 10 10 9 10 11 12 11 12 8 9 13 14 10 15 16 11 17 12 18 1.8911 1.891 1.9119 1.9119 1.2196 1.2196 1.5538 1.5433 1.1045 1.1054 1.5433 1.1046 1.1054 1.5259 1.0979 1.5259 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 13 7 7 7 10 10 15 1 1 1 7 7 11 2 2 2 8 8 12 3 3 5 4 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 13 14 13 14 14 10 15 16 15 16 16 7 11 17 11 17 17 8 12 18 12 18 18 5 9 9 6 10 10 112.0644 111.2904 110.2946 108.8114 106.9848 107.1828 112.0706 111.2903 110.2928 108.8092 106.983 107.1821 108.6703 107.989 105.2005 111.8253 112.4286 110.4012 108.6672 107.9901 105.201 111.8269 112.4289 110.4008 120.7901 109.5863 129.5468 120.7895 109.5845 129.5496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 1 1 7 7 17 17 2 2 8 8 18 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 10 15 16 10 15 16 10 15 16 1 11 17 1 11 17 1 11 17 2 12 18 2 12 18 2 12 18 3 5 3 5 3 5 4 6 4 6 4 167.2282 -70.6718 48.1523 -70.6733 51.4267 170.2507 48.1529 170.2529 -70.9231 -176.2997 64.5905 -60.2671 60.1978 -58.912 176.2304 -55.2935 -174.4033 60.7391 -176.3029 64.5869 -60.2716 60.1921 -58.9181 176.2234 -55.2963 -174.4065 60.735 134.4163 -48.8103 -106.0718 70.7016 19.904 -163.3226 134.4251 -48.7918 -106.0652 70.7179 19.9119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.87499999999994 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22403 0.97422 1.01119 1.08696 0.92673 1.80002 1.78507 1.80329 0.22732 0.22867 0.22704 0.89123 0.70002 0.93308 0.87867 0.55984 0.94168 0.74383 1.22403 0.97422 1.01119 1.08696 0.92673 1.80001 1.78507 1.80330 0.22733 0.22867 0.22704 0.89117 0.70000 0.93317 0.87858 0.55982 0.94177 0.74386 1.22399 0.97473 1.01038 1.09375 0.90703 1.80037 1.78541 1.80227 0.22724 0.22830 0.22712 0.89488 0.70557 0.91959 0.92731 0.56966 0.94924 0.74386 1.22399 0.97473 1.01038 1.09375 0.90702 1.80036 1.78542 1.80227 0.22724 0.22830 0.22712 0.89479 0.70567 0.91959 0.92728 0.56982 0.94906 1.13253 0.85907 0.99022 0.81463 1.02094 1.26401 1.10323 0.28382 0.33729 0.21245 1.13253 0.85907 0.99022 0.81463 1.02065 1.26422 1.10332 0.28411 0.33751 0.21195 1.17427 0.81421 0.72316 0.61875 0.82512 0.89444 0.94850 0.00601 0.11885 0.21206 1.17427 0.81421 0.72316 0.61876 0.82505 0.89444 0.94856 0.00590 0.11886 0.21221 1.17439 0.81395 0.72344 0.76888 0.89702 0.78256 0.92195 0.08291 0.12576 0.23923 1.17439 0.81395 0.72344 0.76889 0.89706 0.78241 0.92207 0.08303 0.12544 0.23944 1.17464 0.81377 0.79728 0.44223 0.76981 0.83855 0.86867 0.16229 0.07073 0.10003 1.17464 0.81377 0.79728 0.44224 0.76940 0.83862 0.86902 0.16248 0.07078 0.09980 0.50543 0.22391 0.50428 0.23735 0.50543 0.22389 0.50428 0.23734 0.49781 0.17598 0.49782 0.17596 -0.0035 0.0028 -3.4278 3.4278 -112.0353 -104.0089 -98.0344 4.3068 0.0150 -0.0087 -7.3425 0.6840 6.6585 4.3068 0.0150 -0.0087 -0.1255 0.0126 47.9547 -0.0013 0.0314 -11.1371 0.0410 0.0234 22.1606 -3.2879 -3494.7036 -1411.1377 -436.9197 135.2772 1.3514 97.9610 -0.4895 1.5471 -0.5829 -838.3522 -677.5229 -318.9391 -0.1708 0.4658 48.3574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.87499999999994 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:18ClClClClO1O1CCCCC3C3HHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.982878 0.000000 4.310620 5.716139 0.000000 5.716491 4.310696 7.166194 0.000000 3.197404 6.356476 2.744090 6.167791 0.000000 6.356952 3.197332 6.167948 2.744100 5.359618 0.000000 2.797594 4.230599 3.773167 3.629665 3.212356 3.837255 0.000000 4.230587 2.797540 3.629628 3.773118 3.836978 3.212549 1.553777 0.000000 1.891064 5.342880 2.817724 5.134575 2.487132 5.177763 1.543321 2.568590 0.000000 5.343061 1.891043 5.134512 2.817714 5.177510 2.487157 2.568703 1.543344 3.929910 0.000000 2.772519 5.722629 1.911869 5.939769 1.219641 5.314025 2.541905 3.096587 1.525908 4.576243 0.000000 5.722941 2.772520 5.939758 1.911891 5.313825 1.219638 3.096721 2.541949 4.576324 1.525908 5.045312 0.000000 2.952151 4.654720 4.311328 3.256818 3.003442 3.411316 1.104547 2.209196 2.168229 2.924963 2.766816 2.875257 0.000000 2.877389 4.494148 4.634057 3.362411 4.178817 4.309114 1.105440 2.197206 2.144894 2.734556 3.468040 3.336729 1.778608 0.000000 4.654687 2.952001 3.256672 4.311339 3.410971 3.003706 2.209199 1.104553 2.924825 2.168226 2.875058 2.766885 2.519472 3.115270 0.000000 4.494020 2.877325 3.362385 4.633975 4.308875 4.178978 2.197183 1.105441 2.734383 2.144892 3.336580 3.468061 3.115248 2.613886 1.778605 0.000000 2.422834 5.413332 2.705155 5.740270 3.317757 5.848614 2.209079 2.852248 1.097859 4.204343 2.168326 5.145147 3.100848 2.514052 3.341057 2.572487 0.000000 5.413623 2.422824 5.740276 2.705147 5.848466 3.317741 2.852426 2.209104 4.204430 1.097861 5.145152 2.168322 3.341275 2.572761 3.100852 2.514025 4.334280 0.000000 0.6208360 0.2863604 0.2239984 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= 158 158 158 158 158 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5050 NPrTT= 23702 LenC2= 4306 LenP2D= 13401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.24D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2221.79441468131 -2221.31315178057 0.481262900735 -2222.02035618329 -0.707204402717 -2222.04572596461 -0.025369781319 -2222.08405682891 -0.038330864303 -2222.08482339439 -0.000766565484 -2222.08500569397 -0.000182299573 -2222.08501086104 -0.000005167071 -2222.08516180412 -0.000150943078 -2222.08516135032 0.000000453792 -2222.08516163527 -0.000000284945 -2222.08516209369 -0.000000458423 -2222.08516209845 -0.000000004760 -2222.08516209878 -0.000000000327 -2222.08516209883 -0.000000000050 -2222.08516209881 0.000000000015 -2222.08516210 16 2.216183564533e+03 -7.490694965434e+03 1.939698823675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 939524096 MDV= 847885640 LenX= 847885640 LenY= 847858303 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36305775e-03 1.10481623e-03 -1.34860072e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 0.016041006 -0.040052288 -0.008502040 -0.016067642 0.040079176 -0.008404505 0.000856183 0.042918052 -0.005600526 -0.000879933 -0.042918764 -0.005678898 0.030178410 -0.031808066 0.057212871 -0.030043414 0.031705726 0.057330058 -0.007800814 -0.008493700 0.002303113 0.007791592 0.008483365 0.002286194 -0.005208278 0.020103284 -0.010540231 0.005209905 -0.020100457 -0.010560345 -0.023676501 0.007084825 -0.044799022 0.023586156 -0.006986976 -0.044862953 0.004291800 0.002402474 -0.004039143 0.005222811 0.004795899 0.001300028 -0.004304740 -0.002390860 -0.004027711 -0.005217308 -0.004798968 0.001291829 -0.002512679 -0.003345259 0.012648353 0.002533445 0.003322536 0.012642928 0.057330058 0.021578827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2222.11286019199 -2222.11289984373 -0.000039651743 -2222.11289754886 0.000002294871 -2222.11290051069 -0.000002961835 -2222.11290058566 -0.000000074969 -2222.11290065213 -0.000000066464 -2222.11290065376 -0.000000001635 -2222.11290065384 -0.000000000075 -2222.11290065385 -0.000000000014 -2222.11290065 9 2.215168865801e+03 -7.402230972117e+03 1.896087733687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 939524096 MDV= 847885640 LenX= 847885640 LenY= 847858303 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -100.728632 -100.728628 -100.727530 -100.727529 -18.846284 -18.846281 -10.085660 -10.085651 -10.025366 -10.025360 -9.962904 -9.962829 -9.207192 -9.207186 -9.206017 -9.206002 -7.032485 -7.032483 -7.031563 -7.031558 -7.021103 -7.021099 -7.018987 -7.018982 -7.017902 -7.017900 -7.017542 -7.017540 -1.052200 -1.052177 -0.838856 -0.825458 -0.785899 -0.785659 -0.756578 -0.705453 -0.657085 -0.613292 -0.538141 -0.525812 -0.494520 -0.482681 -0.471301 -0.457476 -0.440123 -0.440026 -0.430158 -0.409711 -0.403366 -0.398074 -0.378560 -0.362789 -0.357167 -0.307882 -0.306310 -0.304824 -0.302517 -0.293307 -0.292796 -0.290320 -0.287419 -0.287133 -0.283368 -0.138885 -0.134326 -0.086886 -0.077691 -0.040745 -0.030831 0.044769 0.054114 0.084041 0.090720 0.105423 0.111002 0.138992 0.145282 0.163581 0.167758 0.173790 0.176440 0.207130 0.228738 0.258538 0.266141 0.292096 0.293997 0.316759 0.320991 0.339104 0.339864 0.348293 0.367255 0.374868 0.417223 0.433001 0.437075 0.450909 0.473487 0.489304 0.537087 0.570202 0.578195 0.582798 0.602605 0.630910 0.647852 0.680912 0.686345 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22399 0.97460 1.01135 1.09062 0.92654 1.79942 1.78420 1.80318 0.22769 0.22923 0.22737 0.87962 0.68235 0.92788 0.89273 0.59766 0.96102 0.74386 1.22399 0.97460 1.01135 1.09062 0.92654 1.79942 1.78419 1.80318 0.22769 0.22924 0.22737 0.87964 0.68224 0.92799 0.89274 0.59753 0.96112 0.74387 1.22397 0.97489 1.01110 1.09238 0.91902 1.79873 1.78620 1.80160 0.22812 0.22904 0.22751 0.86539 0.70614 0.90694 0.93600 0.65571 0.94968 0.74387 1.22397 0.97489 1.01110 1.09238 0.91902 1.79872 1.78622 1.80159 0.22812 0.22904 0.22751 0.86530 0.70635 0.90682 0.93591 0.65606 0.94944 1.13262 0.85899 0.99552 0.83550 1.02843 1.22031 1.10246 0.33674 0.34930 0.18240 1.13262 0.85899 0.99552 0.83550 1.02826 1.22048 1.10246 0.33680 0.34950 0.18213 1.17428 0.81423 0.72533 0.62909 0.81478 0.88972 0.95984 0.00025 0.11665 0.21663 1.17428 0.81423 0.72532 0.62910 0.81474 0.88972 0.95987 0.00012 0.11666 0.21671 1.17452 0.81394 0.72880 0.76794 0.87938 0.74455 0.92072 0.08432 0.13357 0.20950 1.17452 0.81394 0.72880 0.76795 0.87952 0.74433 0.92081 0.08448 0.13321 0.20971 1.17484 0.81375 0.79847 0.49452 0.71406 0.79156 0.87816 0.16472 0.07841 0.06628 1.17484 0.81375 0.79847 0.49452 0.71385 0.79161 0.87832 0.16478 0.07845 0.06618 0.50824 0.21675 0.50786 0.23800 0.50824 0.21675 0.50787 0.23801 0.50656 0.16790 0.50656 0.16790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl O O C C C C C C H H H H H H 0.016680 0.016694 -0.056284 -0.056305 -0.042274 -0.042263 -0.340801 -0.340764 -0.457224 -0.457253 0.025215 0.025222 0.275011 0.254135 0.275009 0.254126 0.325536 0.325541 0.00000 -1.32492305e-03 1.24455481e-03 -1.44992232e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0034 0.0032 -3.6853 3.6853 -110.9436 -104.7471 -99.7175 0.4679 0.0105 -0.0042 -5.8075 0.3890 5.4186 0.4679 0.0105 -0.0042 -0.0845 0.0005 44.1131 0.0005 0.0141 0.3352 0.0061 0.0253 22.0857 -4.1076 -3788.1597 -1494.9194 -487.9829 10.9985 1.5132 14.4736 -0.4465 1.6794 -0.5224 -909.5396 -735.6351 -337.4168 -0.1284 0.5224 20.2276 0 -2222.1129007 8.151E-9 2.737E-5 -4.3177635,0.2892019,4.0285616,0.3478519,0.0077999,-0.0031322 C01[X(C6H6Cl4O2)] -0.0013249 0.0012446 -1.4499223 @ 0.000004101 -0.000052664 -0.000003258 -0.000006547 0.000055403 -0.000002150 0.000000289 -0.000041055 0.000007187 0.000003799 0.000041926 0.000007773 -0.000000040 0.000002033 -0.000032111 0.000006294 -0.000002668 -0.000030280 -0.000039851 0.000023923 0.000008743 0.000033680 -0.000024396 0.000005295 0.000003736 0.000094560 0.000039175 0.000007138 -0.000096388 0.000040331 -0.000008498 -0.000027141 0.000003446 -0.000003391 0.000027340 -0.000003424 -0.000000455 -0.000013399 -0.000004342 -0.000001215 0.000002290 -0.000010136 -0.000001092 0.000012162 -0.000004940 0.000000404 -0.000000512 -0.000009888 -0.000001558 -0.000025804 -0.000006666 0.000003207 0.000024392 -0.000004756 245.87499999999994 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:18ClClClClO1O1CCCCC3C3HHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000224159 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.87499999999994 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:18ClClClClO1O1CCCCC3C3HHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18064.inp" -scrdir="/scratch/" chk=000224159-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 000224159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 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 (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| 0.000118 0.000034 0.035698 0.012508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.103211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.8614099402 164 360 164 63 63 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.87499999999994 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:18ClClClClO1O1CCCCC3C3HHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.982879 0.000000 4.310619 5.716139 0.000000 5.716492 4.310697 7.166194 0.000000 3.197403 6.356476 2.744090 6.167791 0.000000 6.356952 3.197333 6.167948 2.744100 5.359618 0.000000 2.797594 4.230600 3.773166 3.629666 3.212356 3.837255 0.000000 4.230587 2.797540 3.629627 3.773119 3.836978 3.212550 1.553777 0.000000 1.891064 5.342880 2.817724 5.134575 2.487132 5.177763 1.543321 2.568590 0.000000 5.343061 1.891044 5.134511 2.817714 5.177509 2.487158 2.568703 1.543344 3.929910 0.000000 2.772519 5.722629 1.911869 5.939769 1.219641 5.314025 2.541905 3.096587 1.525908 4.576243 0.000000 5.722942 2.772521 5.939758 1.911891 5.313826 1.219638 3.096721 2.541950 4.576324 1.525909 5.045312 0.000000 2.952152 4.654721 4.311328 3.256818 3.003443 3.411315 1.104547 2.209195 2.168230 2.924962 2.766816 2.875256 0.000000 2.877390 4.494149 4.634057 3.362412 4.178818 4.309114 1.105440 2.197206 2.144894 2.734556 3.468040 3.336729 1.778608 0.000000 4.654686 2.952002 3.256672 4.311340 3.410971 3.003706 2.209199 1.104553 2.924825 2.168225 2.875057 2.766885 2.519471 3.115271 0.000000 4.494020 2.877325 3.362384 4.633976 4.308875 4.178978 2.197183 1.105440 2.734383 2.144891 3.336580 3.468061 3.115247 2.613886 1.778605 0.000000 2.422834 5.413333 2.705155 5.740271 3.317757 5.848614 2.209079 2.852247 1.097859 4.204343 2.168326 5.145147 3.100849 2.514053 3.341057 2.572487 0.000000 5.413624 2.422824 5.740275 2.705148 5.848466 3.317741 2.852426 2.209104 4.204430 1.097861 5.145152 2.168322 3.341274 2.572761 3.100851 2.514024 4.334280 0.000000 C6H6Cl4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.87499999999994 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:18ClClClClO1O1CCCCC3C3HHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.6208359 0.2863604 0.2239984 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= 5050 NPrTT= 23702 LenC2= 4306 LenP2D= 13401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.24D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2221.83071813833 -2221.16155850242 0.669159635906 -2221.70815536562 -0.546596863197 -2222.11147551609 -0.403320150470 -2222.11125081893 0.000224697160 -2222.11263868089 -0.001387861955 -2222.11291152597 -0.000272845087 -2222.11293671093 -0.000025184962 -2222.11294342133 -0.000006710398 -2222.11288383603 0.000059585305 -2222.11288393828 -0.000000102250 -2222.11288337767 0.000000560608 -2222.11288418158 -0.000000803915 -2222.11288420952 -0.000000027940 -2222.11288421187 -0.000000002341 -2222.11288421193 -0.000000000060 -2222.11288421192 0.000000000004 -2222.11288421192 0.000000000001 -2222.11288421 18 2.215168863927e+03 -7.402230782060e+03 1.896087623981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884701. IVT= 101506 IEndB= 101506 NGot= 939524096 MDV= 847885376 LenX= 847885376 LenY= 847858039 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= 13530 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788875. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.12D-14 1.75D-09 XBig12= 2.89D+02 6.25D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.12D-14 1.75D-09 XBig12= 1.62D+02 2.75D+00. 54 vectors produced by pass 2 Test12= 1.12D-14 1.75D-09 XBig12= 1.14D+00 2.06D-01. 54 vectors produced by pass 3 Test12= 1.12D-14 1.75D-09 XBig12= 2.77D-03 7.84D-03. 48 vectors produced by pass 4 Test12= 1.12D-14 1.75D-09 XBig12= 8.25D-07 1.18D-04. 3 vectors produced by pass 5 Test12= 1.12D-14 1.75D-09 XBig12= 7.15D-11 1.44D-06. 3 vectors produced by pass 6 Test12= 1.12D-14 1.75D-09 XBig12= 3.41D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.484 -3.739 141.941 -0.002 0.000 80.942 133.489 -7.825 303.115 -0.008 0.001 172.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627.700S Sat Dec 2 16:26:22 2017 -100.72863 -100.72863 -100.72753 -100.72753 -18.84628 -18.84628 -10.08566 -10.08565 -10.02537 -10.02536 -9.96291 -9.96283 -9.20719 -9.20719 -9.20602 -9.20600 -7.03248 -7.03248 -7.03156 -7.03156 -7.02110 -7.02110 -7.01899 -7.01898 -7.01790 -7.01790 -7.01754 -7.01754 -1.05220 -1.05218 -0.83886 -0.82546 -0.78590 -0.78566 -0.75658 -0.70545 -0.65708 -0.61329 -0.53814 -0.52581 -0.49452 -0.48268 -0.47130 -0.45748 -0.44012 -0.44003 -0.43016 -0.40971 -0.40337 -0.39807 -0.37856 -0.36279 -0.35717 -0.30788 -0.30631 -0.30482 -0.30252 -0.29331 -0.29280 -0.29032 -0.28742 -0.28713 -0.28337 -0.13888 -0.13432 -0.08689 -0.07769 -0.04075 -0.03083 0.04477 0.05412 0.08404 0.09072 0.10542 0.11100 0.13899 0.14528 0.16358 0.16776 0.17379 0.17644 0.20713 0.22874 0.25854 0.26615 0.29211 0.29400 0.31676 0.32100 0.33911 0.33987 0.34830 0.36725 0.37487 0.41723 0.43301 0.43708 0.45091 0.47349 0.48931 0.53709 0.57020 0.57819 0.58279 0.60261 0.63092 0.64785 0.68091 0.68635 0.68910 0.70150 0.71382 0.71865 0.72504 0.72770 0.73295 0.73853 0.76670 0.76890 0.84153 0.84558 0.87917 0.91459 0.92619 0.95563 0.95731 1.01069 1.01887 1.03933 1.08246 1.16255 1.18826 1.19264 1.36910 1.58376 1.61011 5.85421 5.85564 5.86215 5.86978 5.87150 5.87319 5.87909 5.88398 5.88585 5.89035 5.89428 5.89698 8.59233 8.63769 8.70735 8.74089 22.29954 22.38346 22.47932 22.51091 22.56816 22.59735 41.43297 41.44818 217.46200 217.51170 217.59376 217.62975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl O O C C C C C C H H H H H H 0.016657 0.016668 -0.056288 -0.056308 -0.042282 -0.042272 -0.340835 -0.340795 -0.457185 -0.457210 0.025233 0.025239 0.275015 0.254153 0.275012 0.254144 0.325525 0.325530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl O O C C C C C C 0.016657 0.016668 -0.056288 -0.056308 -0.042282 -0.042272 0.188332 0.188361 -0.131660 -0.131680 0.025233 0.025239 0.00000 3.96098256e-05 -2.24654316e-05 -1.44991633e+00 1.00484009e+02 -3.73890673e+00 1.41941018e+02 -2.35513907e-03 1.81051839e-04 8.09422442e+01 -10.0507 -6.1326 -0.0033 -0.0013 -0.0012 2.9790 16.0328 20.2135 21.1127 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 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 16.0279 20.1826 21.0705 46.2132 62.2457 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