Gaussian 09 GINC-KIMIK2063 CBGUSER 000282215 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 259.04389999999984 0 1 AuxInfo=1/0/N:5,6,7,8,14,17,16,9,12,15,10,11,13,2,1,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClClOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s8s9;s4s9;s11;s3s12;s12;s1s13;s2s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9684.inp" -scrdir="/scratch/" chk=000282215.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282215 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 13 14 14 15 16 17 15 16 10 13 11 6 7 18 19 8 20 21 9 22 23 10 24 25 10 11 12 13 14 15 16 26 17 17 27 1.7067 1.7184 1.3973 1.3831 1.2133 1.535 1.5358 1.1065 1.1077 1.5371 1.1063 1.1083 1.5024 1.1114 1.1119 1.4924 1.1132 1.1113 1.3506 1.4742 1.4932 1.4007 1.4064 1.4132 1.3917 1.0971 1.3892 1.4072 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 10 3 3 8 4 4 9 11 11 13 3 3 12 12 12 16 1 1 13 2 2 14 15 15 16 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 11 11 8 9 9 9 12 12 13 14 14 12 15 15 16 26 26 13 17 17 14 17 17 16 27 27 117.3068 111.5702 109.9677 109.8302 109.6892 109.6939 105.9332 111.1645 110.3027 109.7331 109.6284 109.7005 106.1877 112.338 110.4453 110.2905 108.6661 109.5128 105.3379 110.2209 110.5817 110.8858 109.1188 110.6104 105.3107 120.2212 117.7162 122.0573 108.6209 123.8035 127.5697 124.3994 122.157 113.4433 120.0785 121.0918 118.8297 123.3088 115.2099 121.4813 119.2185 119.1195 121.662 119.4164 121.0487 119.5349 119.3291 118.4159 122.255 118.6806 120.7272 120.5922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 13 13 10 10 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 22 22 23 23 6 6 24 24 25 25 7 7 11 11 7 7 10 10 4 4 9 9 11 11 14 14 11 11 13 13 3 3 12 12 12 12 26 26 1 1 13 13 2 2 14 14 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 13 13 6 6 6 6 6 6 6 6 6 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 9 12 15 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 11 10 11 10 11 3 9 3 9 3 9 3 8 3 8 4 12 4 12 13 14 13 14 3 15 3 15 16 26 16 26 1 17 1 17 2 17 2 17 16 27 16 27 15 27 15 27 179.1116 -0.0598 -0.1311 179.8616 -60.3636 177.8122 61.1644 177.6919 55.8677 -60.7801 61.4917 -60.3325 -176.9803 46.0964 -75.4014 168.5712 168.2014 46.7036 -69.3238 -75.8376 162.6646 46.6372 42.8691 -77.8716 165.6935 165.085 44.3443 -72.0906 -78.6779 160.5813 44.1464 -17.5509 163.2697 104.9582 -74.2213 -140.4643 40.3563 165.6762 -15.1925 -72.7103 106.4211 42.6905 -138.1782 -178.7408 2.2499 0.4021 -178.6072 -1.5412 178.6545 179.2954 -0.5089 -179.4875 0.4763 0.3219 -179.7144 -0.0203 179.9874 -179.9849 0.0228 -179.9896 0.0032 -0.0254 179.9674 -0.0009 179.9996 179.992 -0.0075 -179.9889 0.0135 0.0185 -179.9791 179.9955 -0.0016 -0.005 179.9979 -179.9957 0.0014 0.0019 179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 8515 NPrTT= 42580 LenC2= 7477 LenP2D= 24506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.15D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00491 0.00563 0.01121 0.01221 0.01340 0.01659 0.01736 0.01875 0.01995 0.02033 0.02052 0.02087 0.02105 0.02120 0.02155 0.02807 0.02995 0.04110 0.04172 0.04253 0.04860 0.05221 0.05685 0.05872 0.07367 0.07986 0.08049 0.09136 0.09383 0.09564 0.11505 0.12166 0.15599 0.16001 0.17653 0.18606 0.19553 0.22638 0.23837 0.24426 0.24882 0.25000 0.25002 0.25006 0.25011 0.25678 0.27306 0.27984 0.28159 0.28308 0.31331 0.32262 0.32347 0.32459 0.32465 0.32603 0.32789 0.32852 0.32965 0.32990 0.33258 0.34038 0.34278 0.34448 0.35092 0.39653 0.41512 0.43734 0.44432 0.45199 0.45992 0.46975 0.48139 0.50830 0.87319 RFO step: Lambda=-1.93686196D-07. 1 2 3 0.00118001 0.00000108 0.00000000 0.00000169 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.41876 3.43650 2.65976 2.63801 2.41119 2.92242 2.91981 2.08908 2.09445 2.92369 2.08836 2.09294 2.86976 2.09537 2.08908 2.84530 2.09581 2.09029 2.60409 2.78241 2.81934 2.68240 2.68068 2.67629 2.64133 2.06679 2.64978 2.67742 2.06497 2.07750 1.93730 1.92456 1.90669 1.91319 1.91481 1.86592 1.93209 1.93356 1.90804 1.90855 1.91130 1.86917 1.96864 1.92540 1.94464 1.89381 1.89035 1.83545 1.93922 1.92654 1.94400 1.89735 1.90197 1.85217 2.10580 2.06729 2.11009 1.94350 2.14511 2.19458 2.14125 2.12614 2.01579 2.09206 2.10343 2.08769 2.12575 2.06024 2.09719 2.07714 2.06195 2.14410 2.09330 2.08725 2.10263 2.09062 2.06017 2.13240 2.06932 2.10141 2.11245 -3.13896 0.00499 0.00450 3.14156 -1.07576 3.08706 1.03118 3.08378 0.96341 -1.09248 1.03797 -1.08239 -3.13828 0.79506 -1.32583 2.92553 2.92535 0.80446 -1.22737 -1.31389 2.84841 0.81658 0.78032 -1.32596 2.90437 2.91536 0.80908 -1.24377 -1.32467 2.85223 0.79938 -0.26496 2.88047 1.87373 -1.26403 -2.42571 0.71972 2.88528 -0.25876 -1.27450 1.86465 0.73688 -2.40716 3.13243 -0.00645 -0.01309 3.13121 0.00401 -3.13423 -3.13374 0.01121 -3.14044 -0.00076 -0.00218 3.13751 -0.00555 3.14068 3.13793 0.00097 -3.14042 0.00123 -0.00073 3.14092 0.00300 -3.13785 3.14013 -0.00072 -3.14144 0.00024 0.00009 -3.14142 -3.14063 0.00058 0.00022 3.14143 -3.14149 0.00049 0.00002 -3.14119 -0.00001 0.00000 0.00001 -0.00009 -0.00017 -0.00007 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00002 0.00006 0.00001 0.00006 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00006 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00017 -0.00010 -0.00016 -0.00014 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00013 -0.00002 0.00006 -0.00011 0.00002 0.00000 -0.00007 0.00002 0.00001 0.00006 0.00000 -0.00003 -0.00008 0.00000 0.00000 0.00004 -0.00006 0.00000 0.00023 0.00002 0.00002 -0.00007 -0.00001 -0.00020 0.00009 -0.00009 0.00011 -0.00002 0.00006 -0.00015 0.00009 0.00006 -0.00015 -0.00006 0.00015 -0.00011 -0.00004 -0.00007 0.00006 0.00012 0.00001 -0.00008 0.00003 -0.00005 0.00002 -0.00010 0.00001 0.00009 0.00007 0.00000 -0.00004 -0.00006 0.00012 -0.00007 0.00005 -0.00008 0.00003 -0.00002 0.00005 -0.00004 -0.00010 0.00002 0.00008 -0.00015 0.00000 0.00015 -0.00016 0.00011 0.00006 -0.00023 -0.00001 0.00016 0.00006 0.00050 0.00053 0.00069 0.00042 0.00045 0.00062 0.00064 0.00067 0.00084 -0.00063 -0.00066 -0.00048 -0.00051 -0.00054 -0.00035 -0.00079 -0.00082 -0.00064 -0.00002 -0.00010 0.00001 -0.00009 -0.00017 -0.00006 -0.00025 -0.00033 -0.00022 0.00029 0.00049 0.00039 0.00059 0.00031 0.00051 -0.00018 -0.00041 -0.00022 -0.00044 -0.00024 -0.00047 0.00002 0.00027 -0.00018 0.00007 -0.00027 0.00002 -0.00007 0.00022 0.00020 0.00020 -0.00008 -0.00008 -0.00011 -0.00001 -0.00011 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00008 0.00010 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00011 0.00007 -0.00014 -0.00011 -0.00031 0.00008 0.00005 0.00005 0.00000 0.00007 -0.00002 -0.00011 0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00002 0.00015 0.00003 0.00009 -0.00001 0.00014 0.00005 -0.00002 0.00001 0.00002 0.00003 0.00022 0.00029 -0.00021 -0.00017 0.00001 0.00009 -0.00002 -0.00022 -0.00024 0.00015 0.00017 0.00009 0.00006 0.00020 0.00039 -0.00034 -0.00007 0.00001 -0.00021 0.00004 -0.00007 0.00003 -0.00008 0.00005 0.00004 0.00002 -0.00009 0.00006 0.00033 -0.00019 -0.00014 -0.00007 0.00008 -0.00001 -0.00001 0.00007 -0.00006 -0.00007 0.00012 -0.00005 0.00011 0.00008 -0.00018 -0.00006 -0.00001 0.00007 -0.00003 0.00006 -0.00003 -0.00004 0.00009 -0.00006 0.00043 -0.00041 0.00014 0.00039 0.00022 0.00031 0.00028 0.00015 0.00024 0.00022 0.00041 0.00050 0.00047 -0.00105 -0.00138 -0.00114 -0.00111 -0.00144 -0.00120 -0.00109 -0.00141 -0.00118 0.00078 0.00090 0.00088 0.00045 0.00057 0.00056 0.00067 0.00080 0.00078 0.00117 0.00166 0.00174 0.00224 0.00146 0.00196 -0.00179 -0.00092 -0.00191 -0.00104 -0.00189 -0.00101 0.00088 -0.00009 0.00037 -0.00060 -0.00050 -0.00056 0.00000 -0.00007 -0.00025 -0.00027 -0.00018 -0.00021 0.00015 -0.00010 0.00017 -0.00008 0.00005 0.00004 0.00002 0.00001 -0.00004 -0.00018 0.00019 0.00006 0.00007 0.00004 0.00008 0.00005 -0.00013 -0.00009 0.00001 0.00004 -0.00008 -0.00012 -0.00006 -0.00010 -0.00009 -0.00006 -0.00003 -0.00030 -0.00025 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-0.00148 0.00090 0.00018 0.00019 -0.00053 -0.00076 -0.00054 -0.00007 0.00015 -0.00004 -0.00007 -0.00026 -0.00028 0.00004 -0.00011 0.00006 -0.00009 0.00005 0.00005 0.00003 0.00003 0.00003 -0.00008 0.00018 0.00007 0.00006 0.00005 0.00006 0.00005 -0.00010 -0.00006 0.00001 0.00005 -0.00008 -0.00012 -0.00007 -0.00011 3.41867 3.43644 2.65973 2.63770 2.41094 2.92213 2.91985 2.08915 2.09451 2.92368 2.08844 2.09294 2.86952 2.09540 2.08910 2.84518 2.09581 2.09027 2.60403 2.78257 2.81939 2.68255 2.68068 2.67640 2.64130 2.06677 2.64979 2.67748 2.06494 2.07772 1.93782 1.92437 1.90653 1.91313 1.91489 1.86570 1.93196 1.93323 1.90829 1.90870 1.91145 1.86909 1.96894 1.92585 1.94415 1.89367 1.89052 1.83513 1.93922 1.92639 1.94409 1.89739 1.90203 1.85213 2.10586 2.06714 2.11017 1.94372 2.14494 2.19453 2.14124 2.12621 2.01573 2.09200 2.10362 2.08756 2.12573 2.06028 2.09717 2.07723 2.06208 2.14388 2.09314 2.08726 2.10278 2.09043 2.06023 2.13252 2.06912 2.10161 2.11245 -3.13876 0.00457 0.00480 -3.14118 -1.07504 3.08790 1.03215 3.08435 0.96410 -1.09164 1.03902 -1.08123 -3.13697 0.79337 -1.32787 2.92391 2.92372 0.80248 -1.22893 -1.31577 2.84618 0.81477 0.78107 -1.32516 2.90526 2.91572 0.80949 -1.24327 -1.32425 2.85271 0.79994 -0.26350 2.88263 1.87586 -1.26121 -2.42394 0.72218 2.88330 -0.26009 -1.27663 1.86317 0.73475 -2.40864 3.13333 -0.00627 -0.01290 3.13068 0.00324 -3.13477 -3.13381 0.01136 -3.14049 -0.00082 -0.00244 3.13722 -0.00551 3.14056 3.13800 0.00088 -3.14037 0.00129 -0.00070 3.14095 0.00303 -3.13793 3.14031 -0.00065 -3.14138 0.00029 0.00015 -3.14137 -3.14073 0.00051 0.00023 3.14148 -3.14157 0.00037 -0.00006 -3.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000024 0.005977 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.991815e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 13 14 14 15 16 17 15 16 10 13 11 6 7 18 19 8 20 21 9 22 23 10 24 25 10 11 12 13 14 15 16 26 17 17 27 1.8091 1.8185 1.4075 1.396 1.2759 1.5465 1.5451 1.1055 1.1083 1.5472 1.1051 1.1075 1.5186 1.1088 1.1055 1.5057 1.1091 1.1061 1.378 1.4724 1.4919 1.4195 1.4186 1.4162 1.3977 1.0937 1.4022 1.4168 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 10 3 3 8 4 4 9 11 11 13 3 3 12 12 12 16 1 1 13 2 2 14 15 15 16 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 11 11 8 9 9 9 12 12 13 14 14 12 15 15 16 26 26 13 17 17 14 17 17 16 27 27 119.0317 110.9991 110.2692 109.2451 109.6177 109.7104 106.9095 110.7006 110.7847 109.3224 109.3517 109.5095 107.0956 112.795 110.3174 111.4199 108.5072 108.3093 105.1634 111.1089 110.3827 111.3829 108.7099 108.9748 106.1216 120.6537 118.4467 120.8992 111.3543 122.9056 125.74 122.6847 121.8189 115.496 119.8665 120.5177 119.6157 121.7967 118.0429 120.1599 119.0114 118.1409 122.8477 119.9373 119.5907 120.472 119.7835 118.0389 122.1776 118.5634 120.4019 121.0346 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 10 10 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 22 22 23 23 6 6 24 24 25 25 7 7 11 11 7 7 10 10 4 4 9 9 11 11 14 14 11 11 13 13 3 3 12 12 12 12 26 26 1 1 13 13 2 2 14 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 13 13 6 6 6 6 6 6 6 6 6 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 9 12 15 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 11 10 11 10 11 3 9 3 9 3 9 3 8 3 8 4 12 4 12 13 14 13 14 3 15 3 15 16 26 16 26 1 17 1 17 2 17 2 17 16 27 16 27 15 27 15 -179.8493 0.2862 0.258 -180.002 -61.6364 176.8755 59.0821 176.6873 55.1992 -62.5942 59.4715 -62.0167 -179.8101 45.5534 -75.9644 167.6203 167.61 46.0922 -70.3231 -75.2802 163.2019 46.7867 44.709 -75.9718 166.4083 167.0379 46.3571 -71.2628 -75.8982 163.421 45.8011 -15.1808 165.0388 107.3568 -72.4235 -138.983 41.2367 165.3142 -14.8259 -73.0233 106.8366 42.22 -137.9201 179.4749 -0.3697 -0.7502 179.4052 0.2296 -179.578 -179.5502 0.6423 -179.9341 -0.0433 -0.1248 179.766 -0.3179 179.9474 179.7903 0.0556 -179.9329 0.0707 -0.0418 179.9617 0.1719 -179.7855 179.9164 -0.041 -179.9912 0.0138 0.005 -179.9899 -179.945 0.033 0.0125 179.9906 -179.994 0.028 0.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.04389999999984 AuxInfo=1/0/N:5,6,7,8,14,17,16,9,12,15,10,11,13,2,1,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClClOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s8s9;s4s9;s11;s3s12;s12;s1s13;s2s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382786 0.000000 2.850279 5.859534 0.000000 6.312581 5.389859 4.124968 0.000000 6.993836 8.963187 4.186098 4.356207 0.000000 6.309920 9.109038 3.692544 5.131250 1.534970 0.000000 6.620738 7.753508 3.790217 2.877411 1.535790 2.539317 0.000000 4.825217 8.080571 2.347641 4.925960 2.534253 1.537081 3.019343 0.000000 5.188737 6.459730 2.424095 2.380387 2.523846 2.890081 1.502403 2.551325 0.000000 4.240899 6.680722 1.397287 3.588612 2.805146 2.485094 2.474650 1.492414 1.350567 0.000000 5.198578 5.212067 2.911728 1.213311 3.867066 4.358143 2.547647 3.895477 1.474157 2.471968 0.000000 4.010764 3.994321 2.449976 2.372818 4.987040 5.149628 3.865856 4.271239 2.480767 2.794166 1.493190 0.000000 2.697992 4.479517 1.383080 3.617322 5.059896 4.842679 4.287162 3.643894 2.785209 2.374544 2.507558 1.400653 0.000000 4.523271 2.689331 3.709233 2.870718 6.296938 6.541835 5.064237 5.670696 3.796119 4.199240 2.525158 1.406377 2.416500 0.000000 1.706696 3.976773 2.361159 4.823310 6.400047 6.039145 5.696623 4.699640 4.195773 3.639678 3.817252 2.454856 1.413197 2.816947 0.000000 3.992997 1.718375 4.141742 4.258246 7.386001 7.441077 6.270052 6.370765 4.890879 4.991450 3.791847 2.413631 2.761164 1.391713 2.405483 0.000000 2.699676 2.689686 3.643086 5.084428 7.454645 7.250455 6.559790 5.988257 5.077165 4.793774 4.322481 2.829477 2.421242 2.451008 1.389167 1.407198 0.000000 8.062786 9.885716 5.252048 4.997182 1.106530 2.177286 2.174437 3.493619 3.464029 3.862503 4.703704 5.937441 6.103126 7.200155 7.459109 8.350255 8.486980 0.000000 7.060335 9.086122 4.357387 4.649280 1.107748 2.176436 2.175406 2.791852 2.908718 3.091796 4.154713 5.190256 5.221589 6.472480 6.510586 7.520657 7.561205 1.767623 0.000000 6.939082 10.104681 4.510015 6.180669 2.181409 1.106324 3.499388 2.174636 3.941885 3.427213 5.415984 6.167437 5.754097 7.568807 6.868474 8.418346 8.137044 2.494416 2.521398 0.000000 6.566966 9.238156 4.022207 5.264233 2.175620 1.108322 2.794756 2.177054 3.184443 2.892114 4.549974 5.348093 5.092043 6.696749 6.269756 7.601185 7.441344 2.518190 3.092980 1.770877 0.000000 7.099799 8.000630 4.333036 3.059581 2.187755 2.926527 1.111382 3.603171 2.135697 3.089629 2.921465 4.248150 4.753691 5.352526 6.139061 6.582195 6.940158 2.440741 3.086000 3.892718 2.747522 0.000000 7.264784 7.799771 4.507856 2.624129 2.186185 3.496075 1.111925 3.951306 2.146994 3.296634 2.695855 4.129030 4.793464 5.151418 6.193345 6.442838 6.908899 2.582468 2.438717 4.340444 3.846780 1.767852 0.000000 4.879710 8.389297 2.708564 5.463296 2.944740 2.191976 3.632759 1.113168 3.173907 2.134173 4.434363 4.710301 3.991345 6.071330 4.918682 6.689070 6.222620 3.904393 2.772837 2.430810 3.086292 4.413477 4.377810 0.000000 4.492480 8.291521 2.497676 5.658005 3.492118 2.194450 3.932442 1.111319 3.349005 2.151740 4.566405 4.701348 3.844728 6.051750 4.672036 6.580563 6.017193 4.339286 3.852693 2.609807 2.435935 4.319676 4.937701 1.768470 0.000000 5.620230 2.865392 4.606079 2.580455 6.585925 7.035155 5.219236 6.350299 4.174215 4.858028 2.730190 2.164034 3.408483 1.097052 3.913992 2.177895 3.449808 7.388313 6.777350 8.090173 7.158046 5.419646 5.116374 6.785344 6.829073 0.000000 2.876028 2.839309 4.522918 6.158176 8.475243 8.189450 7.630816 6.862472 6.140074 5.763770 5.416156 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22404 0.97459 1.00926 1.09332 0.91514 1.80414 1.78249 1.80222 0.22653 0.22834 0.22741 0.94896 0.67297 0.91630 0.93149 0.50197 0.94872 0.74381 1.22404 0.97442 1.00972 1.08896 0.92470 1.78697 1.79965 1.80237 0.22798 0.22703 0.22753 0.72973 0.89016 0.91673 0.59630 0.86174 0.95992 1.13230 0.85930 0.94853 0.90643 0.99562 1.20435 1.25271 0.13947 0.35344 0.44727 1.13242 0.85925 0.97057 0.84218 1.33753 1.08270 0.99143 0.43741 0.18838 0.34810 1.17427 0.81427 0.72091 0.63213 0.89609 0.86615 0.90521 0.16947 0.06254 0.18150 1.17427 0.81429 0.72181 0.62578 0.87832 0.87774 0.91023 0.14128 0.08328 0.18623 1.17421 0.81421 0.72112 0.64775 0.85283 0.91005 0.92782 0.08450 0.15896 0.22554 1.17421 0.81418 0.72296 0.64438 0.86898 0.89888 0.93002 0.06660 0.16078 0.22246 1.17426 0.81380 0.74453 0.42995 0.92089 0.90952 0.80679 -0.03801 -0.10390 0.25571 1.17447 0.81369 0.77351 0.36211 0.78556 0.93745 0.80014 -0.07808 0.02757 0.20105 1.17443 0.81370 0.78298 0.28117 0.93649 0.88307 0.72946 0.07303 0.10625 0.16758 1.17428 0.81376 0.75269 0.43475 0.93644 0.90269 0.80142 -0.08781 -0.24073 0.25025 1.17430 0.81370 0.76754 0.28578 0.80285 0.92497 0.85049 -0.02421 -0.06763 0.18140 1.17431 0.81397 0.74771 0.56509 0.90208 0.96734 0.76645 0.03124 0.19038 0.20101 1.17428 0.81386 0.74036 0.68405 0.96134 0.80950 0.85586 0.10663 -0.06648 0.26170 1.17434 0.81395 0.74877 0.63846 0.83991 0.92605 0.84102 -0.03843 -0.02257 0.25661 1.17433 0.81400 0.74966 0.52921 0.93734 0.91148 0.78462 0.11516 -0.00422 0.20653 0.51425 0.26881 0.51331 0.27346 0.51457 0.26683 0.51305 0.26978 0.50935 0.25435 0.50692 0.23792 0.50682 0.24734 0.50646 0.24297 0.50387 0.19686 0.50749 0.21348 2.6323 2.6230 0.0292 3.7161 -100.5218 -121.3812 -111.3505 0.6472 0.0269 -0.1257 10.5627 -10.2967 -0.2660 0.6472 0.0269 -0.1257 145.8598 -7.4421 0.5733 34.3361 6.1436 0.3308 40.7081 -12.0009 0.1719 -0.7680 -5177.6489 -1972.4315 -151.2397 -87.0790 -0.7713 24.6822 -6.3245 -1.5156 -10.8697 -1153.1713 -915.2155 -337.9947 -7.8725 -1.8315 -5.3154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.04389999999984 AuxInfo=1/0/N:5,6,7,8,14,17,16,9,12,15,10,11,13,2,1,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClClOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s8s9;s4s9;s11;s3s12;s12;s1s13;s2s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550034 0.000000 2.994250 6.011348 0.000000 6.482882 5.482538 4.175901 0.000000 7.194976 9.122670 4.243780 4.397687 0.000000 6.520053 9.279423 3.754263 5.160065 1.546480 0.000000 6.806438 7.883009 3.833903 2.896617 1.545095 2.547834 0.000000 5.028468 8.273739 2.406532 4.977106 2.544955 1.547151 3.032940 0.000000 5.352727 6.592754 2.446897 2.413507 2.551797 2.904675 1.518614 2.567070 0.000000 4.393698 6.840275 1.407485 3.650018 2.850673 2.517659 2.517744 1.505668 1.378022 0.000000 5.313908 5.314404 2.899958 1.275948 3.900333 4.367911 2.569884 3.906345 1.472388 2.480072 0.000000 4.123928 4.108552 2.460037 2.420997 5.041827 5.195087 3.904681 4.322731 2.506975 2.827051 1.491932 0.000000 2.799278 4.616275 1.395973 3.688565 5.138216 4.916954 4.352740 3.716613 2.834283 2.415943 2.519906 1.419464 0.000000 4.641167 2.790306 3.743245 2.888301 6.348864 6.592212 5.093668 5.737951 3.822032 4.245196 2.527369 1.418557 2.453025 0.000000 1.809132 4.086848 2.411094 4.876287 6.495195 6.145564 5.767852 4.811242 4.249767 3.699657 3.821180 2.457760 1.416231 2.832036 0.000000 4.096008 1.818519 4.193361 4.283450 7.457975 7.519345 6.316424 6.465992 4.932284 5.052300 3.799164 2.426760 2.797928 1.397730 2.423503 0.000000 2.782884 2.781496 3.702024 5.128239 7.547796 7.355023 6.626607 6.103823 5.132296 4.862011 4.332398 2.840533 2.446627 2.463799 1.402201 1.416830 0.000000 8.267678 10.030355 5.311184 5.021192 1.105492 2.190490 2.180915 3.507001 3.487879 3.908906 4.733155 5.986324 6.179858 7.241317 7.552397 8.412320 8.574608 0.000000 7.223098 9.244430 4.385375 4.716044 1.108337 2.179433 2.184230 2.774194 2.931337 3.109736 4.195042 5.240330 5.278914 6.525844 6.581877 7.586951 7.637801 1.778562 0.000000 7.147005 10.286078 4.571780 6.219459 2.196772 1.105115 3.512297 2.179009 3.962351 3.456108 5.433709 6.218731 5.829724 7.627584 6.981157 8.505757 8.250292 2.511934 2.540885 0.000000 6.761804 9.355459 4.059555 5.229456 2.179837 1.107534 2.776350 2.182846 3.156357 2.897644 4.506731 5.345217 5.131156 6.694251 6.344902 7.631482 7.507575 2.537963 3.092741 1.779751 0.000000 7.304751 8.117402 4.391130 3.034566 2.192385 2.934148 1.108823 3.627781 2.145852 3.142580 2.928201 4.281827 4.827196 5.370660 6.220203 6.623220 7.010924 2.441223 3.091159 3.897695 2.731723 0.000000 7.404657 7.881865 4.515610 2.631587 2.203867 3.508736 1.105493 3.951996 2.140816 3.313825 2.706444 4.136351 4.821325 5.145444 6.217789 6.446073 6.927953 2.608467 2.464124 4.366326 3.833988 1.758657 0.000000 5.085879 8.601500 2.766451 5.523347 2.931764 2.195203 3.626360 1.109054 3.185041 2.137368 4.450709 4.770315 4.068349 6.152591 5.042072 6.801080 6.354349 3.892720 2.728570 2.441307 3.091304 4.416358 4.357904 0.000000 4.685466 8.472943 2.536872 5.688223 3.505107 2.205703 3.944128 1.106134 3.348462 2.138605 4.552574 4.729319 3.893485 6.101068 4.774054 6.662800 6.123817 4.360270 3.834715 2.612458 2.456699 4.349225 4.934311 1.770542 0.000000 5.734488 2.968445 4.617038 2.552175 6.594022 7.039894 5.204806 6.378678 4.163161 4.874169 2.711054 2.161470 3.432328 1.093696 3.925404 2.192754 3.467532 7.382252 6.797245 8.104205 7.104718 5.385462 5.074044 6.829172 6.840883 0.000000 2.917531 2.912839 4.579957 6.200521 8.569591 8.298700 7.697677 6.981729 6.194314 5.829723 5.425132 3.933258 3.438895 3.451790 2.170496 2.190404 1.092736 9.610135 8.634136 9.150481 8.449629 8.082041 8.011566 7.176830 6.904607 4.373157 0.000000 0.6215922 0.2394719 0.1741683 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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 42580 LenC2= 7447 LenP2D= 24313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.68D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 197 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1570.59969894045 -1569.81635968438 0.783339256065 -1570.56779325951 -0.751433575132 -1570.90884424969 -0.341050990176 -1570.91493960343 -0.006095353742 -1570.92964240018 -0.014702796743 -1570.93034640678 -0.000704006608 -1570.93063494685 -0.000288540072 -1570.93065397242 -0.000019025567 -1570.93066482391 -0.000010851484 -1570.93066659171 -0.000001767804 -1570.93078692828 -0.000120336574 -1570.93078726181 -0.000000333529 -1570.93078688019 0.000000381627 -1570.93078734097 -0.000000460786 -1570.93078735834 -0.000000017368 -1570.93078735880 -0.000000000457 -1570.93078735896 -0.000000000159 -1570.93078735898 -0.000000000026 -1570.93078735900 -0.000000000014 -1570.93078736 20 1.566146501084e+03 -6.468426430220e+03 1.948707099302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03561282e+00 1.03196551e+00 1.14814033e-02 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 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001441494 0.049607532 0.000065069 -0.043487607 -0.020713922 -0.000090907 0.001262910 -0.003240174 -0.000526265 0.002462994 -0.084891492 -0.000536959 0.007042100 -0.003623107 -0.002253244 0.008024371 0.004965430 0.002835517 0.006437192 -0.008745641 -0.001599534 0.009378990 0.005072394 -0.000406357 0.001474887 -0.021317228 0.000725169 -0.000931306 0.028001344 -0.000367354 -0.005076263 0.081357473 0.001061931 0.003201463 -0.004560342 -0.000160712 -0.006954045 0.010617931 -0.000167337 -0.000010884 -0.007855184 -0.000035364 0.000019491 -0.036485012 0.000016730 0.026761673 0.010432592 0.000080523 -0.006363651 0.002331574 -0.000006992 -0.000219416 -0.000074718 0.000447949 -0.001104411 0.001086214 -0.000477910 -0.000208250 0.000018068 0.000010352 -0.000944195 -0.000906627 -0.000298899 0.000104740 0.000064010 -0.001383455 -0.001515304 0.002570720 0.002982366 -0.000588488 -0.002019444 0.001654908 -0.001796693 -0.003815740 -0.001556028 0.001217556 0.002035291 -0.000003297 0.000370652 0.000088059 -0.000009900 0.084891492 0.016780910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1570.94748080642 -1570.94767506940 -0.000194262978 -1570.94765441696 0.000020652446 -1570.94767849786 -0.000024080905 -1570.94776540279 -0.000086904927 -1570.94776201526 0.000003387532 -1570.94776614775 -0.000004132498 -1570.94776598522 0.000000162533 -1570.94776624466 -0.000000259435 -1570.94776625814 -0.000000013479 -1570.94776625841 -0.000000000272 -1570.94776625844 -0.000000000028 -1570.94776625847 -0.000000000032 -1570.94776626 13 1.565222991921e+03 -6.419960767130e+03 1.924992918340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22400 0.97493 1.00969 1.09401 0.92343 1.80389 1.78079 1.80252 0.22691 0.22903 0.22770 0.94148 0.64391 0.91643 0.95291 0.54185 0.96821 0.74384 1.22401 0.97476 1.01006 1.09077 0.92839 1.78584 1.79899 1.80255 0.22857 0.22746 0.22780 0.70884 0.87695 0.91574 0.63504 0.87988 0.97633 1.13231 0.85932 0.94795 0.90778 0.98468 1.20871 1.24996 0.14454 0.36058 0.44696 1.13254 0.85916 0.97424 0.86902 1.33532 1.03858 0.98990 0.45592 0.21555 0.36576 1.17428 0.81428 0.72083 0.63761 0.89332 0.86350 0.90324 0.16704 0.06649 0.17718 1.17429 0.81429 0.72219 0.63244 0.87454 0.87476 0.90912 0.14174 0.08384 0.17854 1.17423 0.81420 0.72228 0.64919 0.84393 0.90790 0.93167 0.08385 0.15766 0.22276 1.17422 0.81419 0.72386 0.64709 0.85967 0.89948 0.93255 0.06702 0.15864 0.21884 1.17432 0.81382 0.74506 0.44861 0.91518 0.89853 0.79650 -0.04624 -0.10970 0.25889 1.17452 0.81373 0.77232 0.39423 0.77893 0.92624 0.79017 -0.07282 0.03393 0.20649 1.17450 0.81373 0.77948 0.33730 0.92655 0.86504 0.72043 0.06114 0.08614 0.18365 1.17432 0.81379 0.75215 0.45407 0.92907 0.89394 0.80002 -0.07619 -0.23292 0.25372 1.17434 0.81375 0.76691 0.30430 0.79911 0.91471 0.84622 -0.04444 -0.06344 0.18360 1.17434 0.81398 0.75083 0.56608 0.89382 0.97390 0.75719 0.02893 0.19054 0.19823 1.17441 0.81389 0.73524 0.73373 0.94501 0.76618 0.84832 0.06616 -0.05664 0.25897 1.17447 0.81396 0.74426 0.68222 0.80701 0.90426 0.83110 -0.03428 -0.04825 0.25438 1.17436 0.81402 0.75230 0.54039 0.93729 0.90685 0.77714 0.12009 -0.00739 0.21018 0.51413 0.26797 0.51297 0.27634 0.51442 0.26633 0.51296 0.27112 0.50968 0.25238 0.50854 0.23150 0.50798 0.24620 0.50808 0.24029 0.50310 0.18920 0.50608 0.20867 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H H -0.005530 -0.035834 -0.242781 -0.235985 -0.417764 -0.405751 -0.507671 -0.495548 0.105018 0.182264 0.052041 0.238012 0.304941 -0.347842 -0.285275 -0.129120 -0.225233 0.217899 0.210692 0.219252 0.215915 0.237939 0.259961 0.245816 0.251638 0.307698 0.285247 0.00000 1.21795086e+00 1.06954132e+00 -1.04429111e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0957 2.7185 -0.0265 4.1200 -100.5049 -123.1273 -111.9556 0.8364 0.0388 0.1589 11.3577 -11.2647 -0.0930 0.8364 0.0388 0.1589 167.0243 -10.7166 0.9839 40.2529 7.9237 0.3660 44.6522 -12.7631 -0.2616 -0.6245 -5367.2181 -2066.3724 -153.6425 -96.7405 2.9250 28.9334 6.7297 -0.4909 0.2614 -1202.5190 -951.1375 -354.3740 -5.1644 -1.9148 -4.7952 0 -1570.9477663 6.616E-9 4.991E-5 8.444178,-8.3750534,-0.0691246,0.6218585,0.0288219,0.1181693 C01 [X(C13H10Cl2O2)] 1.2179509 1.0695413 -0.0104429 @ 0.000002548 -0.000017046 -0.000009457 0.000006594 -0.000020840 -0.000002823 -0.000109119 -0.000118141 0.000035879 0.000014781 0.000168449 -0.000009389 -0.000064600 0.000067970 0.000037531 0.000002585 -0.000040203 -0.000015145 -0.000051600 0.000061315 0.000027650 -0.000020508 -0.000039981 0.000018371 0.000073015 0.000029671 -0.000021605 0.000047802 0.000077411 -0.000045977 -0.000028146 -0.000233659 0.000047970 -0.000000810 -0.000065519 -0.000003362 0.000122931 0.000113380 0.000000825 0.000022174 0.000015024 -0.000004606 -0.000044950 0.000016520 -0.000005086 -0.000018230 -0.000032186 -0.000004962 -0.000020496 0.000048092 -0.000006601 0.000021715 0.000005309 0.000015126 0.000024103 0.000008458 -0.000011600 0.000026470 -0.000002036 -0.000007772 0.000010405 0.000017824 0.000005666 -0.000031962 -0.000044288 -0.000002632 0.000039135 0.000007393 -0.000004789 0.000011874 -0.000012471 -0.000001552 -0.000009456 0.000007940 -0.000021316 -0.000020315 0.000001596 -0.000000927 -0.000005939 -0.000019982 -0.000009415 259.04389999999984 AuxInfo=1/0/N:5,6,7,8,14,17,16,9,12,15,10,11,13,2,1,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClClOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s8s9;s4s9;s11;s3s12;s12;s1s13;s2s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000282215 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.04389999999984 0 1 AuxInfo=1/0/N:5,6,7,8,14,17,16,9,12,15,10,11,13,2,1,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClClOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s8s9;s4s9;s11;s3s12;s12;s1s13;s2s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10171.inp" -scrdir="/scratch/" chk=000282215-Freq.chk nprocshared=4 mem=3GB #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 000282215 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000053 0.009581 0.002369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.360663e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1358.7970375442 206 472 206 69 69 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.04389999999984 AuxInfo=1/0/N:5,6,7,8,14,17,16,9,12,15,10,11,13,2,1,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClClOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s8s9;s4s9;s11;s3s12;s12;s1s13;s2s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550034 0.000000 2.994251 6.011349 0.000000 6.482883 5.482538 4.175902 0.000000 7.194976 9.122670 4.243780 4.397687 0.000000 6.520054 9.279424 3.754263 5.160066 1.546479 0.000000 6.806438 7.883009 3.833903 2.896617 1.545096 2.547834 0.000000 5.028469 8.273739 2.406532 4.977106 2.544954 1.547151 3.032940 0.000000 5.352727 6.592754 2.446897 2.413507 2.551797 2.904676 1.518614 2.567070 0.000000 4.393698 6.840275 1.407485 3.650018 2.850673 2.517660 2.517744 1.505668 1.378023 0.000000 5.313908 5.314405 2.899958 1.275948 3.900333 4.367911 2.569883 3.906345 1.472387 2.480072 0.000000 4.123929 4.108552 2.460038 2.420997 5.041827 5.195087 3.904681 4.322732 2.506975 2.827051 1.491932 0.000000 2.799278 4.616275 1.395974 3.688566 5.138216 4.916954 4.352740 3.716613 2.834283 2.415943 2.519907 1.419464 0.000000 4.641168 2.790306 3.743246 2.888301 6.348864 6.592212 5.093668 5.737951 3.822032 4.245196 2.527369 1.418557 2.453026 0.000000 1.809132 4.086848 2.411094 4.876287 6.495195 6.145565 5.767852 4.811243 4.249767 3.699657 3.821181 2.457760 1.416231 2.832036 0.000000 4.096007 1.818519 4.193361 4.283450 7.457974 7.519345 6.316424 6.465992 4.932283 5.052300 3.799164 2.426760 2.797927 1.397730 2.423502 0.000000 2.782883 2.781497 3.702024 5.128240 7.547795 7.355024 6.626607 6.103823 5.132296 4.862011 4.332398 2.840534 2.446627 2.463799 1.402201 1.416830 0.000000 8.267678 10.030355 5.311184 5.021192 1.105493 2.190489 2.180915 3.507000 3.487879 3.908906 4.733155 5.986324 6.179858 7.241317 7.552397 8.412319 8.574608 0.000000 7.223099 9.244431 4.385376 4.716045 1.108336 2.179433 2.184230 2.774193 2.931338 3.109736 4.195043 5.240331 5.278915 6.525844 6.581878 7.586951 7.637801 1.778562 0.000000 7.147005 10.286078 4.571779 6.219460 2.196772 1.105114 3.512297 2.179008 3.962352 3.456107 5.433709 6.218731 5.829724 7.627584 6.981157 8.505756 8.250292 2.511934 2.540884 0.000000 6.761804 9.355460 4.059555 5.229457 2.179838 1.107534 2.776351 2.182846 3.156358 2.897644 4.506731 5.345218 5.131157 6.694251 6.344902 7.631482 7.507575 2.537963 3.092741 1.779751 0.000000 7.304752 8.117402 4.391130 3.034567 2.192385 2.934147 1.108822 3.627780 2.145852 3.142580 2.928201 4.281828 4.827197 5.370660 6.220203 6.623220 7.010924 2.441222 3.091158 3.897694 2.731722 0.000000 7.404658 7.881866 4.515610 2.631588 2.203866 3.508735 1.105493 3.951996 2.140816 3.313825 2.706444 4.136351 4.821326 5.145445 6.217789 6.446073 6.927954 2.608466 2.464123 4.366326 3.833989 1.758657 0.000000 5.085879 8.601500 2.766451 5.523348 2.931764 2.195204 3.626361 1.109053 3.185042 2.137368 4.450709 4.770315 4.068349 6.152591 5.042072 6.801079 6.354349 3.892720 2.728571 2.441307 3.091305 4.416357 4.357904 0.000000 4.685466 8.472943 2.536872 5.688224 3.505107 2.205704 3.944129 1.106135 3.348462 2.138605 4.552573 4.729319 3.893485 6.101068 4.774053 6.662799 6.123816 4.360270 3.834716 2.612458 2.456700 4.349225 4.934311 1.770542 0.000000 5.734488 2.968446 4.617038 2.552175 6.594022 7.039894 5.204805 6.378678 4.163161 4.874169 2.711054 2.161470 3.432328 1.093696 3.925405 2.192755 3.467533 7.382252 6.797245 8.104205 7.104719 5.385462 5.074044 6.829172 6.840883 0.000000 2.917531 2.912839 4.579958 6.200521 8.569591 8.298701 7.697677 6.981730 6.194314 5.829723 5.425133 3.933258 3.438895 3.451791 2.170496 2.190404 1.092736 9.610135 8.634137 9.150481 8.449629 8.082042 8.011567 7.176830 6.904607 4.373158 0.000000 C13H10Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.04389999999984 AuxInfo=1/0/N:5,6,7,8,14,17,16,9,12,15,10,11,13,2,1,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClClOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s3s8s9;s4s9;s11;s3s12;s12;s1s13;s2s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6215921 0.2394719 0.1741683 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= 8515 NPrTT= 42580 LenC2= 7447 LenP2D= 24313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.68D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 197 197 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1570.62618287051 -1569.72146996813 0.904712902378 -1570.58697390828 -0.865503940151 -1570.91730154785 -0.330327639573 -1570.92393136441 -0.006629816557 -1570.94646609111 -0.022534726698 -1570.94700416751 -0.000538076401 -1570.94753742288 -0.000533255373 -1570.94757862544 -0.000041202554 -1570.94761511939 -0.000036493957 -1570.94761855687 -0.000003437473 -1570.94775168339 -0.000133126524 -1570.94775077441 0.000000908979 -1570.94775199071 -0.000001216303 -1570.94775205176 -0.000000061047 -1570.94775223126 -0.000000179497 -1570.94775223406 -0.000000002802 -1570.94775223409 -0.000000000025 -1570.94775223419 -0.000000000102 -1570.94775223418 0.000000000011 -1570.94775223 20 1.565223050438e+03 -6.419960695605e+03 1.924992855388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746157. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.13D-14 1.19D-09 XBig12= 6.01D+02 1.75D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.13D-14 1.19D-09 XBig12= 3.53D+02 3.70D+00. 81 vectors produced by pass 2 Test12= 1.13D-14 1.19D-09 XBig12= 1.64D+00 2.07D-01. 81 vectors produced by pass 3 Test12= 1.13D-14 1.19D-09 XBig12= 2.05D-03 3.87D-03. 64 vectors produced by pass 4 Test12= 1.13D-14 1.19D-09 XBig12= 4.08D-07 4.99D-05. 13 vectors produced by pass 5 Test12= 1.13D-14 1.19D-09 XBig12= 5.27D-11 7.08D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.19D-09 XBig12= 7.44D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 403 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.140 6.613 190.790 -0.095 -0.824 77.796 377.919 20.878 469.606 -0.207 -5.280 125.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1601S 2018-04-25T04:21:59.000+02:00 -100.72524 -100.71701 -18.85436 -18.74857 -10.01055 -10.00141 -9.99684 -9.99311 -9.99014 -9.95220 -9.95089 -9.93944 -9.93381 -9.92698 -9.91439 -9.91049 -9.90845 -9.20402 -9.19597 -7.03028 -7.02193 -7.01596 -7.01527 -7.00792 -7.00752 -1.04071 -0.94262 -0.84580 -0.80905 -0.78671 -0.77708 -0.72592 -0.71438 -0.70420 -0.67920 -0.62354 -0.60368 -0.57733 -0.55776 -0.53107 -0.52602 -0.48231 -0.46790 -0.44593 -0.44150 -0.42893 -0.42161 -0.41572 -0.40193 -0.38633 -0.38122 -0.37282 -0.37254 -0.36701 -0.36061 -0.35877 -0.34091 -0.32830 -0.32438 -0.30459 -0.30123 -0.29746 -0.28808 -0.28669 -0.28087 -0.25068 -0.24416 -0.22013 -0.20856 -0.10664 -0.07109 -0.05521 -0.05084 -0.01305 0.01733 0.04445 0.07788 0.09040 0.09447 0.10369 0.10938 0.12241 0.12967 0.13615 0.14069 0.14662 0.15556 0.17059 0.17600 0.17801 0.18290 0.19222 0.19652 0.21131 0.21671 0.22842 0.23259 0.24544 0.24723 0.25825 0.26663 0.27409 0.27709 0.28137 0.29265 0.30104 0.30974 0.31477 0.32318 0.32833 0.33533 0.34462 0.35111 0.36031 0.36386 0.36686 0.37331 0.38143 0.38925 0.39278 0.41281 0.42624 0.43144 0.44243 0.45288 0.45797 0.47619 0.48159 0.49815 0.50524 0.51621 0.52764 0.53985 0.54929 0.56263 0.57449 0.58754 0.60914 0.62444 0.64620 0.66406 0.66781 0.67825 0.68680 0.70425 0.73250 0.76815 0.77251 0.80199 0.82809 0.83658 0.85333 0.86191 0.87973 0.89479 0.92491 0.94300 0.96231 0.96696 0.97411 0.99542 1.02363 1.05097 1.06834 1.07455 1.10147 1.10893 1.11567 1.12791 1.14725 1.15788 1.18099 1.19127 1.26063 1.27196 1.28324 1.39160 1.40504 1.42898 1.68124 1.75606 5.85439 5.86551 5.88451 5.89245 5.89786 5.90392 8.78746 8.85242 22.25038 22.43588 22.49813 22.53055 22.55240 22.58636 22.60600 22.64414 22.66237 22.66563 22.67803 22.74479 22.75659 41.51346 41.55853 217.68524 217.76469 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H H -0.005551 -0.035830 -0.242794 -0.235991 -0.417705 -0.405796 -0.507677 -0.495584 0.104969 0.182334 0.052054 0.238045 0.305002 -0.347860 -0.285252 -0.129149 -0.225258 0.217894 0.210670 0.219259 0.215920 0.237936 0.259958 0.245817 0.251643 0.307692 0.285254 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 17 Cl Cl O O C C C C C C C C C C C C C -0.005551 -0.035830 -0.242794 -0.235991 0.010859 0.029383 -0.009782 0.001876 0.104969 0.182334 0.052054 0.238045 0.305002 -0.040168 -0.285252 -0.129149 0.059996 0.00000 1.23938962e+00 1.04464751e+00 -7.86339599e-03 2.36140190e+02 6.61334764e+00 1.90789932e+02 -9.47053375e-02 -8.23596509e-01 7.77959723e+01 -9.5284 -6.7357 -0.0027 -0.0022 -0.0017 5.4631 43.0510 67.5578 99.0320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.0163 67.5111 99.0159 125.5945 126.2292 163.8980 174.1280 194.9610 251.1766 271.6119 301.2228 319.6285 325.2903 358.7235 388.9865 422.5566 449.8397 481.8742 495.1981 522.6859 546.2818 559.7004 586.0669 665.3945 682.9016 694.9263 757.6883 774.3963 821.9093 823.4001 856.4418 868.0742 891.4406 901.7783 926.2452 939.5968 977.4969 1069.4465 1080.3085 1091.5663 1110.4658 1132.8532 1141.1330 1155.3177 1177.3249 1212.5720 1222.6625 1238.4994 1254.8169 1295.5442 1332.8265 1340.8956 1352.6574 1373.6727 1391.4357 1406.8582 1425.3651 1448.6791 1457.6367 1472.3601 1477.5512 1542.8661 1564.0170 1601.9683 1628.6683 2978.2126 2980.7603 2985.4530 2992.5897 3039.2568 3042.5362 3053.1006 3061.9923 3172.2812 3183.1048 6.4274 4.1846 3.1054 8.3556 7.3593 19.1396 4.4287 5.2302 6.9116 2.6642 5.2823 2.4203 11.2803 6.7422 8.0649 4.8558 4.3274 4.8151 7.1558 3.0044 4.4632 4.4095 5.7492 5.1460 4.9722 5.5879 8.1573 4.0701 2.4808 2.6287 3.4272 1.4159 2.3150 1.6932 1.4197 3.4128 2.6433 2.0689 1.9693 1.9736 3.7474 1.5428 1.9097 2.3097 1.7562 1.7266 3.4526 1.2849 1.3133 1.7744 1.3896 1.4677 1.6104 3.1886 11.4468 4.5661 4.2504 1.1255 1.0862 1.0872 1.0925 9.6677 9.9210 9.0568 7.2731 1.0640 1.0674 1.0636 1.0623 1.0945 1.0939 1.0985 1.1035 1.0929 1.0936 0.0070 0.0112 0.0179 0.0777 0.0691 0.3029 0.0791 0.1171 0.2569 0.1158 0.2824 0.1457 0.7033 0.5112 0.7190 0.5108 0.5159 0.6587 1.0339 0.4836 0.7847 0.8139 1.1635 1.3424 1.3662 1.5899 2.7592 1.4381 0.9874 1.0501 1.4811 0.6286 1.0839 0.8113 0.7176 1.7752 1.4881 1.3941 1.3541 1.3855 2.7227 1.1665 1.4652 1.8164 1.4342 1.4958 3.0409 1.1612 1.2183 1.7548 1.4544 1.5548 1.7360 3.5450 13.0575 5.3247 5.0879 1.3917 1.3597 1.3887 1.4053 13.5591 14.2984 13.6940 11.3667 5.5605 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