Gaussian 09 GINC-KIMIK2121 CBGUSER 000145962 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 253.02119999999985 0 1 AuxInfo=1/0/N:12,13,9,10,15,8,11,14,16,1,2,7,6,5,3,4/E:(1,2)(3,4)(10,11)/CRV:5.3,7.3,8.3,9.3,15.1,16.1/rA:29ClClO1O1NNNCCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s1s9;s2s10;s3s6s11;s7s11;s4s6s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8944.inp" -scrdir="/scratch/" chk=000145962.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145962 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 12 13 14 16 8 9 10 14 16 28 15 16 29 11 17 18 12 19 20 13 21 22 14 15 23 24 25 26 27 1.7814 1.7813 1.2283 1.2314 1.4553 1.4649 1.465 1.3891 1.3966 1.0161 1.3677 1.3857 1.0158 1.4944 1.0984 1.0944 1.5206 1.0988 1.0958 1.5206 1.098 1.0931 1.4924 1.3388 1.0946 1.0903 1.0947 1.0906 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 14 14 16 15 15 16 5 5 5 11 11 17 5 5 5 12 12 19 5 5 5 13 13 21 8 8 14 1 1 1 9 9 23 2 2 2 10 10 25 3 3 6 7 7 11 4 4 6 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 16 28 28 16 29 29 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 15 15 9 23 24 23 24 24 10 25 26 25 26 26 6 11 11 11 27 27 6 7 7 110.7153 110.7095 110.1751 126.2745 116.9114 116.8142 123.2552 117.7931 118.9517 111.9931 111.1018 111.5536 110.7847 104.0516 107.0404 111.0191 110.6144 111.5346 109.5536 107.0754 106.8926 111.0205 111.2009 111.5967 110.3408 104.6887 107.7606 118.1057 123.6736 118.2207 111.4206 107.5932 103.3261 111.5346 113.6111 108.8933 111.4265 107.5934 103.8601 111.5092 113.3614 108.6689 123.4996 121.4884 115.012 122.9189 114.872 122.2091 122.7159 122.9653 114.3188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 16 16 28 28 14 14 28 28 16 16 29 29 15 15 29 29 5 5 17 17 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 8 8 15 15 8 8 14 14 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 7 7 7 7 7 7 7 7 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 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 11 17 18 11 17 18 12 19 20 12 19 20 13 21 22 13 21 22 3 11 3 11 4 7 4 7 11 27 11 27 4 6 4 6 14 15 14 15 14 15 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 3 6 3 6 7 27 7 27 -60.008 64.4691 -176.1801 177.5008 -58.0221 61.3287 179.7722 -58.3834 60.4452 -57.4257 64.4187 -176.7527 -60.2252 63.0373 -176.6021 176.9693 -59.7683 60.5923 -179.8806 0.055 0.0573 179.9928 179.9052 -0.0414 -0.0327 -179.9793 0.0278 179.9987 -179.968 0.003 -179.9485 -0.0021 0.0471 179.9936 -45.012 134.9944 -169.6653 10.3411 75.6193 -104.3743 179.6384 -60.106 63.4259 57.177 177.4326 -59.0355 -58.3973 61.8583 -174.6098 179.6374 -60.1201 62.9051 55.8822 176.1247 -60.85 -59.8076 60.435 -176.5398 -0.0831 179.9799 179.9108 -0.0261 179.9815 0.0126 -0.0121 -179.9809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 41989 LenC2= 7457 LenP2D= 24099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.20D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00265 0.00457 0.00548 0.00808 0.00980 0.01085 0.01466 0.01546 0.01784 0.01831 0.02007 0.02291 0.02507 0.03310 0.04039 0.04291 0.04776 0.05561 0.05603 0.05717 0.05771 0.05851 0.05932 0.06451 0.07034 0.09309 0.09641 0.10448 0.12754 0.13182 0.13885 0.14698 0.15459 0.15739 0.16011 0.16038 0.16222 0.16622 0.19615 0.20147 0.22295 0.22353 0.22873 0.22973 0.23592 0.23781 0.24372 0.25056 0.25299 0.25415 0.26390 0.27673 0.29631 0.30366 0.31286 0.32834 0.33637 0.33774 0.34085 0.34233 0.34288 0.34437 0.34537 0.34622 0.34787 0.34976 0.35586 0.36172 0.37684 0.38370 0.42268 0.44099 0.44929 0.45022 0.45619 0.46853 0.51451 0.55612 0.89929 0.91032 RFO step: Lambda=-3.37186062D-07. 1 2 3 0.00235100 0.00000216 0.00000000 0.00000333 0.00000313 0.00000313 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 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 3.59235 3.58931 2.39195 2.37548 2.78470 2.76741 2.77834 2.69472 2.65511 1.93802 2.62942 2.66812 1.93084 2.87178 2.10699 2.08746 2.91306 2.09467 2.09453 2.91256 2.09394 2.09272 2.78489 2.60078 2.07773 2.07878 2.07987 2.07638 2.06800 2.05949 2.08693 2.09253 2.23133 2.03214 2.01957 2.15772 2.11657 2.00889 1.99263 1.93160 1.87706 1.89346 1.88874 1.87655 1.94890 1.93417 1.91678 1.90216 1.89586 1.86362 1.95173 1.92888 1.91255 1.89678 1.90654 1.86518 2.07188 2.13978 2.07148 1.91168 1.84816 1.84125 1.95651 1.96573 1.93299 1.90098 1.84059 1.86013 1.96071 1.95881 1.93557 2.09240 2.19021 2.00051 2.13653 2.02125 2.12540 2.16844 2.14626 1.96849 -1.23361 0.90858 2.95371 2.22326 -1.91773 0.12739 1.82499 -2.33404 -0.27922 -1.63293 0.49123 2.54605 -1.65684 0.45871 2.50967 1.80605 -2.36159 -0.31062 -3.11461 0.01520 0.00762 3.13743 3.13768 -0.00158 0.01534 -3.12392 -0.01189 3.13105 3.13151 -0.00875 -3.14042 -0.00112 -0.00053 3.13877 -1.35545 1.79632 2.76491 -0.36650 0.73387 -2.39755 -3.06880 -1.02269 1.17123 1.07184 3.11795 -0.97131 -0.95241 1.09370 -2.99556 3.12939 -1.12131 1.07393 0.99536 3.02785 -1.06010 -1.03366 0.99883 -3.08912 -0.02924 3.12490 3.10257 -0.02647 -3.12564 0.01453 0.02613 -3.11688 0.00005 0.00010 -0.00019 -0.00007 -0.00006 0.00001 -0.00003 0.00003 -0.00010 -0.00001 -0.00011 0.00006 0.00000 0.00001 -0.00005 -0.00001 -0.00005 -0.00005 -0.00002 -0.00008 -0.00002 0.00000 0.00007 -0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00002 -0.00009 0.00002 0.00005 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00006 0.00010 -0.00004 0.00005 -0.00002 -0.00004 -0.00004 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00024 0.00041 -0.00013 -0.00003 0.00007 0.00009 -0.00009 0.00006 -0.00016 -0.00001 -0.00016 0.00009 -0.00001 -0.00001 -0.00011 -0.00001 0.00009 -0.00007 -0.00017 -0.00005 -0.00005 0.00004 0.00016 -0.00002 0.00001 -0.00002 -0.00008 -0.00010 0.00002 0.00019 -0.00002 -0.00032 0.00002 -0.00020 0.00018 0.00006 0.00007 -0.00013 -0.00044 0.00035 -0.00003 0.00006 -0.00003 0.00011 -0.00067 0.00000 0.00026 0.00037 0.00012 -0.00006 0.00006 -0.00015 -0.00008 0.00008 0.00007 0.00003 -0.00019 0.00034 -0.00016 0.00025 0.00017 -0.00012 -0.00063 -0.00013 0.00052 -0.00007 0.00001 -0.00012 0.00001 0.00033 -0.00019 -0.00004 0.00000 0.00005 0.00009 -0.00002 -0.00007 0.00017 -0.00011 -0.00007 0.00078 0.00080 0.00111 0.00114 0.00117 0.00148 -0.00017 -0.00016 -0.00007 -0.00050 -0.00049 -0.00040 0.00001 0.00005 -0.00005 0.00030 0.00033 0.00023 0.00046 0.00040 0.00012 0.00007 -0.00044 -0.00035 -0.00010 -0.00001 0.00003 -0.00030 0.00017 -0.00016 0.00020 0.00011 0.00007 -0.00002 0.00040 0.00008 0.00022 -0.00011 0.00007 -0.00026 -0.00019 -0.00021 -0.00012 -0.00001 -0.00002 0.00006 -0.00021 -0.00022 -0.00013 0.00024 0.00021 0.00023 0.00034 0.00031 0.00034 0.00022 0.00019 0.00021 -0.00058 -0.00053 -0.00027 -0.00021 0.00035 0.00071 0.00002 0.00038 0.00007 0.00018 -0.00011 -0.00005 -0.00010 0.00010 0.00013 0.00008 -0.00011 0.00000 -0.00012 0.00011 0.00000 -0.00009 0.00000 -0.00002 -0.00021 -0.00011 0.00009 -0.00027 0.00006 -0.00007 0.00009 -0.00006 -0.00005 -0.00007 0.00014 0.00005 0.00000 -0.00013 -0.00028 0.00012 -0.00002 -0.00015 0.00016 0.00003 0.00000 -0.00003 -0.00023 -0.00008 0.00010 0.00021 -0.00015 0.00017 -0.00002 -0.00015 0.00017 -0.00009 0.00012 -0.00003 -0.00038 0.00044 0.00025 -0.00006 -0.00020 -0.00005 -0.00023 0.00023 0.00000 0.00007 -0.00030 -0.00010 0.00014 0.00014 0.00000 -0.00012 -0.00018 0.00000 0.00035 -0.00010 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00009 -0.00008 0.00000 0.00071 0.00075 0.00098 0.00170 0.00174 0.00197 0.00008 -0.00016 -0.00018 -0.00099 -0.00123 -0.00125 0.00050 0.00047 0.00083 0.00156 0.00153 0.00189 0.00064 0.00056 0.00007 -0.00001 -0.00045 -0.00043 0.00012 0.00014 0.00002 -0.00001 0.00000 -0.00004 0.00013 0.00011 0.00015 0.00014 -0.00015 -0.00032 -0.00004 -0.00021 -0.00027 -0.00044 0.00035 0.00012 0.00035 0.00062 0.00039 0.00062 0.00064 0.00041 0.00063 -0.00038 -0.00048 -0.00025 -0.00065 -0.00075 -0.00052 -0.00045 -0.00055 -0.00032 -0.00062 -0.00053 -0.00045 -0.00036 0.00028 0.00031 0.00011 0.00015 0.00032 0.00059 -0.00024 -0.00008 -0.00002 0.00019 0.00005 0.00014 -0.00026 -0.00001 -0.00027 0.00020 -0.00001 -0.00010 -0.00011 -0.00003 -0.00012 -0.00018 -0.00008 -0.00032 0.00001 -0.00004 0.00025 -0.00007 -0.00004 -0.00010 0.00006 -0.00005 0.00002 0.00008 -0.00029 -0.00018 0.00000 -0.00036 0.00034 0.00010 0.00007 -0.00016 -0.00067 0.00027 0.00007 0.00026 -0.00018 0.00028 -0.00069 -0.00015 0.00044 0.00028 0.00025 -0.00009 -0.00032 0.00029 0.00017 0.00002 -0.00014 -0.00001 -0.00041 0.00057 -0.00016 0.00032 -0.00013 -0.00022 -0.00049 0.00000 0.00052 -0.00019 -0.00018 -0.00012 0.00036 0.00023 -0.00016 -0.00004 0.00001 0.00003 0.00009 0.00001 -0.00010 0.00026 -0.00019 -0.00007 0.00149 0.00155 0.00209 0.00285 0.00292 0.00345 -0.00010 -0.00033 -0.00026 -0.00149 -0.00171 -0.00165 0.00051 0.00052 0.00078 0.00186 0.00186 0.00213 0.00110 0.00096 0.00019 0.00005 -0.00089 -0.00078 0.00002 0.00013 0.00006 -0.00031 0.00017 -0.00020 0.00033 0.00022 0.00022 0.00011 0.00025 -0.00025 0.00017 -0.00032 -0.00021 -0.00070 0.00016 -0.00009 0.00022 0.00062 0.00037 0.00068 0.00044 0.00019 0.00050 -0.00014 -0.00027 -0.00001 -0.00031 -0.00044 -0.00018 -0.00023 -0.00036 -0.00010 -0.00120 -0.00105 -0.00072 -0.00057 0.00063 0.00102 0.00013 0.00052 3.59267 3.58990 2.39170 2.37540 2.78468 2.76760 2.77839 2.69486 2.65485 1.93801 2.62915 2.66833 1.93084 2.87168 2.10688 2.08743 2.91294 2.09449 2.09445 2.91224 2.09395 2.09268 2.78515 2.60070 2.07769 2.07869 2.07992 2.07633 2.06802 2.05957 2.08664 2.09235 2.23133 2.03178 2.01991 2.15782 2.11664 2.00873 1.99195 1.93187 1.87714 1.89372 1.88856 1.87683 1.94821 1.93402 1.91721 1.90244 1.89611 1.86353 1.95141 1.92918 1.91272 1.89680 1.90641 1.86517 2.07147 2.14035 2.07132 1.91200 1.84804 1.84103 1.95603 1.96573 1.93352 1.90079 1.84041 1.86001 1.96107 1.95904 1.93541 2.09236 2.19022 2.00053 2.13662 2.02126 2.12530 2.16870 2.14606 1.96842 -1.23212 0.91014 2.95579 2.22612 -1.91482 0.13084 1.82489 -2.33437 -0.27948 -1.63442 0.48952 2.54440 -1.65633 0.45923 2.51046 1.80790 -2.35972 -0.30850 -3.11351 0.01617 0.00781 3.13748 3.13680 -0.00236 0.01537 -3.12379 -0.01183 3.13073 3.13168 -0.00895 -3.14009 -0.00090 -0.00031 3.13889 -1.35520 1.79608 2.76509 -0.36682 0.73366 -2.39825 -3.06864 -1.02278 1.17146 1.07246 3.11832 -0.97063 -0.95198 1.09389 -2.99506 3.12925 -1.12157 1.07391 0.99505 3.02741 -1.06029 -1.03389 0.99847 -3.08923 -0.03044 3.12384 3.10185 -0.02704 -3.12502 0.01555 0.02626 -3.11636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000034 0.008651 0.002351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.010093e-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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 12 13 14 16 8 9 10 14 16 28 15 16 29 11 17 18 12 19 20 13 21 22 14 15 23 24 25 26 27 1.901 1.8994 1.2658 1.257 1.4736 1.4645 1.4702 1.426 1.405 1.0256 1.3914 1.4119 1.0218 1.5197 1.115 1.1046 1.5415 1.1085 1.1084 1.5413 1.1081 1.1074 1.4737 1.3763 1.0995 1.1 1.1006 1.0988 1.0943 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 9 14 14 16 15 15 16 5 5 5 11 11 17 5 5 5 12 12 19 5 5 5 13 13 21 8 8 14 1 1 1 9 9 23 2 2 2 10 10 25 3 3 6 7 7 11 4 4 6 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 16 28 28 16 29 29 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 15 15 9 23 24 23 24 24 10 25 26 25 26 26 6 11 11 11 27 27 6 7 7 118.0001 119.5724 119.893 127.8457 116.4332 115.7127 123.6284 121.2705 115.1011 114.169 110.6724 107.5478 108.4872 108.2166 107.5183 111.6637 110.8196 109.8232 108.9855 108.6247 106.7774 111.8259 110.517 109.5811 108.6776 109.2369 106.8667 118.7102 122.6004 118.6869 109.5311 105.8918 105.4957 112.0999 112.628 110.7524 108.9179 105.458 106.5777 112.3406 112.2318 110.9003 119.8858 125.4896 114.6207 122.4144 115.8092 121.7764 124.2424 122.9714 112.786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 16 16 28 28 14 14 28 28 16 16 29 29 15 15 29 29 5 5 17 17 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 8 8 15 15 8 8 14 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 7 7 7 7 7 7 7 7 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 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 11 17 18 11 17 18 12 19 20 12 19 20 13 21 22 13 21 22 3 11 3 11 4 7 4 7 11 27 11 27 4 6 4 6 14 15 14 15 14 15 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 3 6 3 6 7 27 7 -70.6805 52.058 169.235 127.3835 -109.8779 7.2991 104.564 -133.7307 -15.9982 -93.5599 28.1455 145.878 -94.9302 26.2821 143.7936 103.4788 -135.3089 -17.7973 -178.4538 0.8711 0.4363 179.7613 179.776 -0.0906 0.8791 -178.9875 -0.681 179.3957 179.4221 -0.5013 -179.9329 -0.0643 -0.0302 179.8384 -77.6616 102.9216 158.4178 -20.9989 42.0475 -137.3692 -175.8294 -58.5959 67.1068 61.412 178.6456 -55.6517 -54.5693 62.6643 -171.6331 179.3009 -64.2462 61.5315 57.03 173.4829 -60.7395 -59.2241 57.2288 -176.9936 -1.6754 179.0434 177.7644 -1.5167 -179.0862 0.8326 1.497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 253.02119999999985 AuxInfo=1/0/N:12,13,9,10,15,8,11,14,16,1,2,7,6,5,3,4/E:(1,2)(3,4)(10,11)/CRV:5.3,7.3,8.3,9.3,15.1,16.1/rA:29ClClO1O1NNNCCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s1s9;s2s10;s3s6s11;s7s11;s4s6s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.929465 0.000000 5.386127 5.953569 0.000000 7.674975 9.950659 4.614598 0.000000 4.053038 4.053127 2.726378 6.260368 0.000000 6.217978 7.874495 2.306909 2.307774 4.248080 0.000000 6.657178 8.275622 4.021109 2.300748 4.725721 2.337673 0.000000 5.132972 4.526334 2.850864 5.580867 1.455348 3.793450 3.767366 0.000000 2.732077 5.132186 3.348714 6.162851 1.464897 4.396316 4.702212 2.402540 0.000000 4.501151 2.732131 3.950556 7.692537 1.464973 5.669516 6.047991 2.402518 2.402573 0.000000 5.386103 5.955869 2.377149 4.086642 2.445490 2.430992 2.377679 1.494448 2.883812 3.742781 0.000000 1.781445 5.319685 4.072856 7.240027 2.460884 5.404845 6.056137 3.756067 1.520567 2.851641 4.281293 0.000000 5.955706 1.781346 4.213934 8.185587 2.461009 6.093826 6.592659 2.885279 3.759247 1.520621 4.241809 4.234742 0.000000 5.500322 6.491138 1.228317 3.600765 2.926363 1.389100 2.792796 2.561611 3.334282 4.312561 1.492358 4.392832 4.711595 0.000000 6.001502 6.994230 3.551988 3.551184 3.595409 2.713929 1.367701 2.498924 3.728157 4.813609 1.338839 5.192825 5.362931 2.430891 0.000000 6.807066 8.735607 3.604857 1.231381 5.063489 1.396619 1.385712 4.349521 5.050125 6.482168 2.855390 6.210994 6.977035 2.485118 2.422681 0.000000 5.303853 4.625879 3.919592 6.072062 2.115559 4.571572 3.999334 1.098407 2.707258 2.655568 2.145898 4.107433 3.248604 3.484422 2.635072 4.864324 0.000000 6.086593 4.179509 2.984397 5.938254 2.118031 4.103564 4.228873 1.094418 3.367506 2.686680 2.055561 4.573209 2.540373 2.869361 3.036184 4.731659 1.763179 0.000000 2.899464 5.303686 4.276927 6.547953 2.118152 5.034096 4.835828 2.653933 1.098755 2.698644 3.242358 2.153540 4.115323 4.052873 3.780206 5.441992 2.490406 3.681972 0.000000 2.870826 6.089606 3.004701 5.216824 2.127266 3.582813 3.967834 2.682686 1.095835 3.370019 2.545165 2.119322 4.580031 2.765823 3.243361 4.174614 3.105615 3.675076 1.762913 0.000000 4.611414 2.900433 4.803937 8.097622 2.124898 6.253430 6.245707 2.699286 2.669307 1.098006 4.097167 3.221931 2.163020 4.953060 4.940571 6.881351 2.483191 3.098827 2.497485 3.695055 0.000000 4.141250 2.845969 4.348056 8.325758 2.125994 6.232874 6.843171 3.364854 2.679588 1.093103 4.563049 2.494342 2.085694 4.900901 5.682664 7.150838 3.681165 3.677117 3.096737 3.676467 1.769952 0.000000 2.355934 5.532173 3.650939 7.157102 2.740499 5.192063 6.259478 4.090249 2.175342 3.236371 4.469328 1.094584 4.376417 4.218459 5.513657 6.181281 4.678911 4.766028 3.075635 2.482734 3.887356 2.756189 0.000000 2.292969 4.709599 4.809529 8.222224 2.794534 6.331814 6.894034 4.141153 2.197489 2.590440 4.962119 1.090311 3.958742 5.211570 5.902522 7.147267 4.359773 4.850392 2.532065 3.061565 2.823148 1.952509 1.777577 0.000000 6.184948 2.355959 3.786800 8.082059 2.740414 5.878421 6.748193 3.282246 4.080746 2.175194 4.402145 4.405930 1.094743 4.522867 5.643080 6.920321 3.923944 2.828561 4.675436 4.764217 3.081657 2.434966 4.270788 4.241759 0.000000 6.605651 2.300764 4.326410 7.897552 2.787226 5.942655 6.192540 2.623928 4.154282 2.194779 3.958240 4.935058 1.090647 4.615841 4.942771 6.690591 2.865870 1.984114 4.387850 4.862383 2.551340 3.034492 5.144738 4.777395 1.775487 0.000000 6.305665 7.020819 4.484380 4.371931 3.966076 3.793871 2.071680 2.764463 4.057549 4.971514 2.124535 5.568146 5.538536 3.443421 1.083718 3.355888 2.449002 3.301772 3.816985 3.757864 4.863665 5.912413 6.062003 6.155050 6.004057 5.021764 0.000000 6.593418 8.411519 2.529715 2.523824 4.876626 1.016118 3.254376 4.609815 5.017483 6.271504 3.354264 5.820421 6.641005 2.059079 3.730041 2.064793 5.471152 4.848212 5.770050 4.184701 6.959591 6.718537 5.430824 6.774187 6.277376 6.574034 4.809574 0.000000 7.292354 9.033183 5.036496 2.551532 5.572465 3.269130 1.015765 4.547560 5.462240 6.837647 3.269514 6.835618 7.403946 3.808233 2.048891 2.077184 4.588867 5.009787 5.440331 4.740560 6.918009 7.665613 7.122788 7.655429 7.637404 6.939830 2.298694 4.109795 0.000000 0.4711620 0.2206202 0.1670392 -14.06455 -14.00707 -10.06242 -10.02502 -9.98197 -9.94959 -9.94804 -9.94676 -9.93789 -9.93571 -9.93531 -9.17352 -9.17168 -6.99896 -6.99714 -6.98540 -6.98510 -6.98357 -6.98325 -1.01785 -0.98505 -0.92525 -0.88275 -0.87438 -0.80201 -0.79642 -0.76140 -0.68746 -0.68157 -0.65017 -0.62651 -0.61435 -0.57458 -0.55385 -0.53714 -0.52242 -0.49711 -0.46461 -0.45812 -0.45177 -0.44626 -0.43519 -0.43106 -0.40369 -0.38687 -0.38205 -0.37562 -0.37235 -0.37014 -0.36129 -0.35622 -0.35306 -0.34776 -0.33221 -0.32729 -0.26065 -0.25939 -0.25641 -0.25479 -0.25343 -0.25157 -0.22819 -0.22775 -0.17625 -0.08076 -0.04453 0.00132 0.01134 0.01555 0.05144 0.06278 0.07167 0.07469 0.08465 0.08699 0.10667 0.12347 0.12618 0.13279 0.13721 0.14208 0.14606 0.15141 0.15652 0.16497 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22407 0.97369 1.01192 1.08054 0.91992 1.80262 1.78489 1.80131 0.22756 0.22865 0.22762 0.91930 0.69772 0.90323 0.95996 0.57985 0.93075 0.74381 1.22407 0.97373 1.01184 1.08062 0.92041 1.78434 1.80172 1.80273 0.22869 0.22760 0.22755 0.69097 0.90810 0.92089 0.55411 0.95605 0.96004 1.13248 0.85917 0.97485 0.84379 1.19867 1.02622 1.17257 0.33161 0.36366 0.28034 1.13247 0.85924 0.97245 0.83787 1.04897 1.06099 1.29334 0.21831 0.37467 0.42980 1.15935 0.83084 0.83236 0.75927 0.91063 0.89761 1.22429 0.04394 0.02946 0.33982 1.15915 0.83105 0.83337 0.71016 0.99127 1.14958 1.00161 0.04910 0.45325 0.21025 1.15906 0.83121 0.83138 0.67971 1.00518 1.16066 0.99557 0.09011 0.43298 0.14470 1.17421 0.81410 0.72918 0.68639 0.85831 0.91028 0.91884 0.06448 0.15335 0.17652 1.17428 0.81416 0.73381 0.60090 0.93750 0.80365 0.91925 0.14551 0.00484 0.15480 1.17427 0.81417 0.73392 0.59630 0.82495 0.89428 0.94643 0.07796 0.04109 0.17564 1.17424 0.81399 0.74793 0.37133 0.91825 0.83023 0.89213 -0.10557 0.24359 -0.14986 1.17430 0.81410 0.72907 0.79345 0.95434 0.74738 0.95486 0.22154 0.05886 0.24093 1.17429 0.81409 0.72758 0.80164 0.74902 0.92646 0.98069 0.06889 0.16001 0.28699 1.17443 0.81393 0.78717 0.22043 0.84553 0.76837 0.91969 0.04471 0.16338 0.15508 1.17430 0.81407 0.75683 0.47581 0.85079 0.79433 0.98718 0.06692 0.20402 0.19947 1.17437 0.81444 0.79207 0.10735 0.88186 0.80444 0.85396 0.07643 0.14686 0.20842 0.51850 0.28832 0.51791 0.24591 0.51787 0.28193 0.51772 0.23147 0.51776 0.28690 0.52043 0.23930 0.51039 0.19733 0.51933 0.20235 0.51032 0.19822 0.52020 0.20619 0.51965 0.21262 0.48417 0.15072 0.48954 0.15714 1.1103 -1.9629 4.0135 4.6037 -132.2651 -119.1355 -101.5899 -5.7582 7.0446 -4.5022 -14.6016 -1.4720 16.0736 -5.7582 7.0446 -4.5022 125.4446 -86.8223 9.2150 86.5703 8.0833 15.6696 87.5099 -15.2106 -9.2957 -2.2154 -6313.7638 -2420.9004 -489.3581 -313.5645 135.5076 -3.8382 -15.0164 32.6917 -31.9780 -1354.5071 -843.8865 -458.6903 -22.3190 11.9705 -32.3384 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 0 0 253.02119999999985 AuxInfo=1/0/N:12,13,9,10,15,8,11,14,16,1,2,7,6,5,3,4/E:(1,2)(3,4)(10,11)/CRV:5.3,7.3,8.3,9.3,15.1,16.1/rA:29ClClO1O1NNNCCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s1s9;s2s10;s3s6s11;s7s11;s4s6s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.085838 0.000000 6.373680 4.758337 0.000000 7.002110 9.173558 4.684369 0.000000 4.160753 4.159977 3.406581 6.424106 0.000000 6.230182 6.901682 2.331161 2.354128 4.535899 0.000000 5.528203 8.151709 4.095160 2.346375 4.679658 2.346099 0.000000 5.048119 5.044382 2.954272 5.687699 1.473602 3.839253 3.830792 0.000000 2.819478 5.103464 4.520798 6.643905 1.464452 5.131935 4.785706 2.518409 0.000000 5.077239 2.807375 3.754855 7.547822 1.470235 5.446922 6.000413 2.543928 2.540143 0.000000 5.052892 5.904896 2.437180 4.168080 2.512902 2.440536 2.425534 1.519678 3.186676 3.697362 0.000000 1.900991 5.434422 4.570278 6.149328 2.487499 4.843158 4.671882 3.479979 1.541524 3.399424 3.566064 0.000000 5.543618 1.899380 3.273113 7.411359 2.494399 5.202482 6.299593 3.417699 3.492282 1.541260 4.118330 3.746160 0.000000 5.778132 5.669269 1.265764 3.689417 3.278682 1.425983 2.832193 2.575440 4.132092 4.095499 1.473702 4.142786 3.963954 0.000000 4.957187 7.199240 3.638516 3.621532 3.471942 2.730074 1.391430 2.541108 3.659434 4.834880 1.376271 3.910632 5.370336 2.452162 0.000000 6.193939 8.095067 3.659045 1.257049 5.202804 1.405026 1.411911 4.430761 5.501746 6.342198 2.911153 5.159326 6.305121 2.542837 2.470941 0.000000 5.234071 5.869764 3.989472 6.137665 2.138859 4.574133 4.029212 1.114971 2.761900 3.217625 2.151080 3.963656 4.356192 3.463101 2.647653 4.906375 0.000000 6.044952 4.645005 2.697051 6.126741 2.091239 4.081093 4.497515 1.104634 3.417296 2.546554 2.139903 4.367029 3.264605 2.716131 3.321030 4.890008 1.790208 0.000000 2.991841 5.052436 5.411563 7.745583 2.127722 6.212686 5.870031 3.336737 1.108454 2.661457 4.232241 2.171808 3.746451 5.158761 4.716811 6.609691 3.437471 4.091851 0.000000 2.921886 6.098425 4.941673 6.418975 2.115188 5.179906 4.338847 2.565852 1.108380 3.396037 3.087113 2.167058 4.461745 4.307782 3.175147 5.296558 2.410249 3.604810 1.779452 0.000000 6.054449 2.930394 3.950160 7.970551 2.128700 5.805861 6.381923 2.649734 3.355945 1.108067 3.975640 4.404096 2.167287 4.388122 5.158809 6.740817 3.174934 2.254065 3.448639 4.007757 0.000000 4.898538 2.959601 4.815277 8.407915 2.116435 6.401740 6.778688 3.389265 2.605611 1.107420 4.585525 3.490067 2.174068 5.097833 5.586026 7.213878 3.848930 3.531127 2.254569 3.521182 1.779400 0.000000 2.442803 5.831197 4.003640 5.071074 2.770233 3.881459 3.753299 3.363836 2.204650 3.853255 2.982097 1.099489 4.008684 3.399831 3.211165 4.124157 3.944267 4.256867 3.103902 2.547645 4.778147 4.212420 0.000000 2.437468 4.805036 4.684556 6.737019 2.843423 5.271453 5.504618 4.052727 2.211619 3.293916 4.233289 1.100045 3.291046 4.528721 4.794028 5.784121 4.691248 4.758968 2.517142 3.101772 4.389144 3.266387 1.809998 0.000000 4.931821 2.435851 3.661313 7.329232 2.823636 5.272491 6.340378 3.940034 3.411408 2.208265 4.413090 3.233852 1.100618 4.212340 5.532605 6.298838 4.879620 4.037562 3.646941 4.462013 3.101356 2.525968 3.539615 2.530898 0.000000 6.063506 2.450683 2.332423 6.755319 2.800335 4.458318 5.847894 3.272929 3.990918 2.205509 3.708633 4.180037 1.098773 3.242208 5.037688 5.681656 4.322783 2.932767 4.477705 4.824612 2.537176 3.105272 4.158436 3.862336 1.811491 0.000000 4.831569 7.678750 4.579106 4.457540 3.668491 3.821465 2.111764 2.793374 3.596321 5.092846 2.162857 4.078124 5.887060 3.466550 1.094339 3.419119 2.462289 3.681349 4.537101 2.820578 5.379017 5.699533 3.585169 5.079914 6.065048 5.708257 0.000000 6.939932 7.068160 2.519596 2.559943 5.259487 1.025556 3.270796 4.658118 5.926320 5.993444 3.366183 5.520775 5.504632 2.094565 3.755541 2.067894 5.475763 4.753105 6.976770 6.085411 6.342722 6.968980 4.560177 5.793720 5.538759 4.657181 4.846658 0.000000 5.799252 9.104300 5.116034 2.532773 5.476885 3.262052 1.021757 4.650475 5.394967 6.858034 3.348868 5.250356 7.236761 3.853770 2.110928 2.064329 4.674283 5.376391 6.436672 4.799057 7.250937 7.568510 4.360372 6.155087 7.233944 6.836657 2.400872 4.101169 0.000000 0.4253022 0.2500791 0.1809642 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= 193 193 193 193 193 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 41989 LenC2= 7528 LenP2D= 24250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.53D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1584.20978787022 -1583.67994546620 0.529842404016 -1584.25212822154 -0.572182755337 -1584.52949763028 -0.277369408740 -1584.52841144300 0.001086187278 -1584.54013783843 -0.011726395426 -1584.56134844137 -0.021210602946 -1584.56154326388 -0.000194822510 -1584.56157267000 -0.000029406112 -1584.56157559206 -0.000002922060 -1584.56162147489 -0.000045882839 -1584.56162148745 -0.000000012554 -1584.56162156205 -0.000000074602 -1584.56162184691 -0.000000284857 -1584.56162187390 -0.000000026995 -1584.56162187657 -0.000000002667 -1584.56162187682 -0.000000000246 -1584.56162187681 0.000000000010 -1584.56162187685 -0.000000000045 -1584.56162188 19 1.580219633895e+03 -6.392762909311e+03 1.900685964933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.36809149e-01 -7.72277272e-01 1.57903449e+00 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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011878202 0.039346701 0.012360604 -0.041560377 -0.006224880 0.005163795 -0.017226359 -0.000646590 -0.049135675 0.040679938 0.007711151 -0.006493822 -0.011050899 0.005158611 -0.003161103 0.007749928 0.001863787 0.002876635 0.006185261 -0.001901443 0.010214622 0.013816642 -0.008144712 -0.008428352 -0.001099607 0.007025374 -0.006732229 -0.004740372 -0.010274173 -0.010470318 -0.004333250 0.009405218 -0.021097086 -0.011220129 -0.020118580 -0.012548239 0.027571801 -0.004754593 -0.004924485 -0.009607305 -0.010053311 0.040599431 -0.001610724 -0.003221116 0.023985028 -0.010729098 -0.001327432 -0.003326093 0.000088603 -0.000788548 0.015807796 -0.008618765 -0.005333587 -0.004207386 -0.002306844 0.004084842 0.014498356 0.005896275 -0.002620522 -0.001500539 -0.005974992 -0.000252879 0.014265610 -0.000555498 0.006690253 -0.001873344 0.001992427 -0.003242349 -0.003480633 -0.004690820 -0.005168202 0.000337151 0.002885116 0.002468272 -0.003202978 0.005957223 -0.002410292 0.002085401 -0.003226937 -0.000677316 0.007173664 0.004724061 0.001601540 -0.006088687 0.009126499 0.001804774 -0.002697122 0.049135675 0.013150485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1584.60196129619 -1584.60204275262 -0.000081456434 -1584.60204255900 0.000000193625 -1584.60204310344 -0.000000544437 -1584.60204326218 -0.000000158740 -1584.60204329486 -0.000000032684 -1584.60204329669 -0.000000001831 -1584.60204329698 -0.000000000289 -1584.60204329701 -0.000000000030 -1584.60204329702 -0.000000000009 -1584.60204330 10 1.578949318329e+03 -6.376586040439e+03 1.893350505980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689858 -100.677106 -18.772229 -18.768519 -14.091283 -14.074582 -14.019119 -10.071756 -10.040720 -10.000409 -9.961076 -9.960637 -9.952695 -9.951695 -9.945293 -9.943342 -9.168458 -9.155743 -6.993939 -6.981188 -6.980780 -6.980572 -6.968116 -6.967829 -1.010072 -0.977814 -0.920887 -0.871845 -0.867509 -0.773401 -0.767737 -0.754261 -0.689282 -0.681221 -0.650715 -0.631161 -0.614582 -0.572578 -0.553983 -0.535781 -0.530583 -0.496916 -0.469835 -0.458223 -0.448187 -0.444683 -0.419153 -0.415721 -0.407700 -0.394141 -0.386665 -0.382964 -0.376197 -0.369610 -0.362641 -0.356371 -0.347878 -0.336640 -0.330770 -0.323100 -0.266503 -0.261754 -0.260277 -0.256759 -0.247751 -0.244529 -0.239851 -0.235442 -0.187994 -0.101522 -0.059851 -0.034135 -0.015626 0.012825 0.027425 0.051062 0.062346 0.062893 0.079507 0.090397 0.092441 0.098836 0.107905 0.114074 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2017-07-21T09:17:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.017399 -0.017279 -0.183363 -0.228112 -0.027563 -0.388797 -0.330572 -0.485668 -0.288713 -0.278994 0.263730 -0.688806 -0.689659 0.107286 -0.323721 0.139806 0.193184 0.236176 0.200198 0.250812 0.195339 0.240272 0.292278 0.278327 0.291469 0.273609 0.267729 0.365107 0.353323 0.00000 -14.07458 -14.01912 -10.07176 -10.04072 -10.00041 -9.96108 -9.96064 -9.95270 -9.95170 -9.94529 -9.94334 -9.16846 -9.15574 -6.99394 -6.98119 -6.98078 -6.98057 -6.96812 -6.96783 -1.01007 -0.97781 -0.92089 -0.87184 -0.86751 -0.77340 -0.76774 -0.75426 -0.68928 -0.68122 -0.65072 -0.63116 -0.61458 -0.57258 -0.55398 -0.53578 -0.53058 -0.49692 -0.46983 -0.45822 -0.44819 -0.44468 -0.41915 -0.41572 -0.40770 -0.39414 -0.38667 -0.38296 -0.37620 -0.36961 -0.36264 -0.35637 -0.34788 -0.33664 -0.33077 -0.32310 -0.26650 -0.26175 -0.26028 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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 28 H 1S 2S 29 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22405 0.97391 1.01250 1.07921 0.93024 1.80277 1.78345 1.80122 0.22788 0.22931 0.22798 0.91739 0.67220 0.89779 0.98404 0.60865 0.96223 0.74382 1.22405 0.97386 1.01252 1.07873 0.92927 1.78825 1.79791 1.80136 0.22894 0.22826 0.22800 0.73341 0.85572 0.89898 0.69676 0.88756 0.97599 1.13251 0.85917 0.97206 0.86625 1.15286 1.03090 1.19302 0.35505 0.31554 0.37518 1.13253 0.85917 0.97639 0.85133 1.04560 1.13334 1.19831 0.26025 0.39594 0.38424 1.15912 0.83134 0.80546 0.67210 0.95662 0.90830 1.21461 0.10503 0.03707 0.40695 1.15921 0.83105 0.83276 0.72782 1.00011 1.08322 1.03101 0.11480 0.33841 0.28163 1.15913 0.83118 0.83038 0.70817 1.02134 1.10099 1.00812 0.16654 0.36188 0.16628 1.17430 0.81418 0.72748 0.72629 0.82078 0.91824 0.90729 0.05374 0.19851 0.18300 1.17434 0.81426 0.73586 0.60800 0.96086 0.78255 0.88947 0.20650 0.03563 0.11350 1.17435 0.81425 0.73769 0.60628 0.82931 0.92526 0.87370 0.12723 0.17248 0.06362 1.17432 0.81406 0.75327 0.36764 0.89741 0.84699 0.87034 -0.10302 0.10951 -0.06824 1.17456 0.81400 0.74282 0.76519 0.97035 0.67204 0.91873 0.27592 0.07887 0.15362 1.17453 0.81400 0.74025 0.77668 0.77463 0.90207 0.89171 0.15383 0.24032 0.11205 1.17454 0.81398 0.79032 0.25193 0.80752 0.79852 0.88241 0.07304 0.13596 0.14501 1.17440 0.81414 0.76168 0.49223 0.83111 0.84029 0.91433 0.07102 0.18850 0.17969 1.17446 0.81446 0.79341 0.13069 0.85857 0.81107 0.83556 0.08357 0.17037 0.16774 0.51234 0.27874 0.50991 0.24583 0.51225 0.25152 0.51347 0.26761 0.51259 0.25901 0.51272 0.26255 0.51142 0.21999 0.51167 0.22062 0.51245 0.24165 0.50530 0.16685 0.51214 0.22057 0.48048 0.15244 0.48580 0.15989 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 28 29 Cl Cl O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.078639 -0.083391 -0.252531 -0.237110 -0.096600 -0.400024 -0.354006 -0.523808 -0.320963 -0.324170 0.337716 -0.566100 -0.580064 0.126767 -0.267385 0.160117 0.208923 0.244261 0.236236 0.218913 0.228406 0.224729 0.268593 0.267708 0.245900 0.327846 0.267284 0.367079 0.354314 0.00000 8.45228530e-01 2.45808198e-01 1.92650235e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1484 0.6248 4.8967 5.3836 -129.1647 -126.3802 -104.6142 -4.3278 3.1886 -3.0189 -9.1116 -6.3272 15.4388 -4.3278 3.1886 -3.0189 149.3810 -58.6283 41.5104 92.0772 26.5415 84.7439 68.8085 0.9272 21.7045 33.2085 -5207.7179 -2496.4785 -806.1801 -313.0641 -6.5275 -104.2233 -301.1098 -109.2115 -250.7630 -1180.0620 -923.9161 -524.9280 -88.9780 -56.6717 -80.2325 0 -1584.6020433 5.577E-9 6.652E-5 -6.7742757,-4.7041223,11.478398,-3.2176098,2.3706468,-2.2444998 C01 [X(C9H13Cl2N3O2)] 0.8452285 0.2458082 1.9265024 @ 0.000013394 0.000052038 -0.000013524 -0.000096202 -0.000038507 -0.000018198 0.000123432 0.000098126 0.000102329 -0.000049265 -0.000018174 0.000064401 0.000064748 -0.000037550 -0.000043910 0.000122291 0.000102651 0.000012521 -0.000121339 0.000000865 0.000113222 -0.000117660 -0.000024931 0.000040108 0.000025057 0.000046918 -0.000022822 0.000003817 0.000004103 0.000012292 0.000015579 0.000072859 0.000179117 -0.000036516 -0.000126487 -0.000014016 0.000126970 0.000082422 0.000145626 -0.000143256 -0.000146965 -0.000153553 0.000090871 0.000007654 -0.000150533 0.000004001 -0.000090542 -0.000154165 -0.000006591 -0.000001096 -0.000046039 0.000028254 0.000003640 -0.000025546 0.000048957 -0.000022375 -0.000013592 -0.000033555 0.000024628 -0.000001972 -0.000009065 0.000012922 -0.000017334 -0.000014278 -0.000009335 -0.000015484 0.000014190 0.000003546 0.000032123 0.000007843 0.000047008 0.000029531 -0.000009625 0.000006343 -0.000045539 -0.000020558 0.000007238 -0.000001230 0.000009485 -0.000024217 0.000011672 -0.000043862 -0.000026125 0.000007800 0.000002884 -0.000006657 -0.000013286 253.02119999999985 AuxInfo=1/0/N:12,13,9,10,15,8,11,14,16,1,2,7,6,5,3,4/E:(1,2)(3,4)(10,11)/CRV:5.3,7.3,8.3,9.3,15.1,16.1/rA:29ClClO1O1NNNCCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s1s9;s2s10;s3s6s11;s7s11;s4s6s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000145962 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H13Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.02119999999985 0 1 AuxInfo=1/0/N:12,13,9,10,15,8,11,14,16,1,2,7,6,5,3,4/E:(1,2)(3,4)(10,11)/CRV:5.3,7.3,8.3,9.3,15.1,16.1/rA:29ClClO1O1NNNCCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s1s9;s2s10;s3s6s11;s7s11;s4s6s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5615.inp" -scrdir="/scratch/" chk=000145962-Freq.chk nprocshared=8 mem=21GB #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 000145962 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000091 0.056322 0.022785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.096415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.6841506945 202 460 202 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 29 29 29 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 0 0 253.02119999999985 AuxInfo=1/0/N:12,13,9,10,15,8,11,14,16,1,2,7,6,5,3,4/E:(1,2)(3,4)(10,11)/CRV:5.3,7.3,8.3,9.3,15.1,16.1/rA:29ClClO1O1NNNCCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s1s9;s2s10;s3s6s11;s7s11;s4s6s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.085838 0.000000 6.373680 4.758337 0.000000 7.002110 9.173557 4.684369 0.000000 4.160753 4.159977 3.406582 6.424106 0.000000 6.230182 6.901682 2.331162 2.354128 4.535900 0.000000 5.528203 8.151709 4.095159 2.346375 4.679658 2.346099 0.000000 5.048119 5.044382 2.954272 5.687699 1.473602 3.839254 3.830792 0.000000 2.819478 5.103464 4.520798 6.643905 1.464452 5.131935 4.785706 2.518409 0.000000 5.077239 2.807376 3.754855 7.547822 1.470234 5.446922 6.000412 2.543928 2.540143 0.000000 5.052892 5.904896 2.437180 4.168080 2.512903 2.440537 2.425533 1.519678 3.186676 3.697362 0.000000 1.900992 5.434422 4.570277 6.149327 2.487499 4.843158 4.671882 3.479979 1.541523 3.399423 3.566064 0.000000 5.543619 1.899380 3.273113 7.411359 2.494399 5.202483 6.299593 3.417699 3.492282 1.541260 4.118330 3.746160 0.000000 5.778132 5.669269 1.265764 3.689418 3.278682 1.425984 2.832193 2.575440 4.132093 4.095498 1.473703 4.142786 3.963954 0.000000 4.957187 7.199240 3.638516 3.621533 3.471942 2.730075 1.391431 2.541109 3.659434 4.834880 1.376271 3.910632 5.370336 2.452163 0.000000 6.193940 8.095066 3.659045 1.257049 5.202804 1.405025 1.411911 4.430762 5.501746 6.342197 2.911153 5.159326 6.305121 2.542837 2.470942 0.000000 5.234071 5.869764 3.989472 6.137664 2.138859 4.574133 4.029211 1.114971 2.761900 3.217625 2.151080 3.963656 4.356192 3.463102 2.647652 4.906375 0.000000 6.044953 4.645005 2.697052 6.126741 2.091240 4.081094 4.497515 1.104634 3.417296 2.546554 2.139903 4.367029 3.264605 2.716132 3.321031 4.890008 1.790209 0.000000 2.991841 5.052436 5.411563 7.745582 2.127721 6.212686 5.870031 3.336737 1.108454 2.661457 4.232241 2.171808 3.746451 5.158761 4.716810 6.609691 3.437470 4.091851 0.000000 2.921886 6.098425 4.941672 6.418975 2.115187 5.179906 4.338847 2.565851 1.108380 3.396037 3.087113 2.167057 4.461745 4.307782 3.175146 5.296558 2.410248 3.604810 1.779452 0.000000 6.054450 2.930394 3.950161 7.970551 2.128701 5.805862 6.381923 2.649734 3.355945 1.108067 3.975641 4.404095 2.167287 4.388122 5.158810 6.740817 3.174934 2.254065 3.448639 4.007757 0.000000 4.898539 2.959602 4.815277 8.407915 2.116435 6.401741 6.778688 3.389265 2.605611 1.107421 4.585525 3.490067 2.174069 5.097833 5.586026 7.213878 3.848930 3.531127 2.254569 3.521182 1.779400 0.000000 2.442803 5.831198 4.003640 5.071074 2.770232 3.881459 3.753298 3.363836 2.204650 3.853255 2.982097 1.099489 4.008684 3.399831 3.211165 4.124157 3.944266 4.256867 3.103902 2.547644 4.778147 4.212420 0.000000 2.437468 4.805036 4.684556 6.737019 2.843423 5.271454 5.504618 4.052727 2.211619 3.293916 4.233289 1.100045 3.291047 4.528722 4.794028 5.784122 4.691248 4.758969 2.517143 3.101771 4.389145 3.266387 1.809998 0.000000 4.931821 2.435851 3.661312 7.329231 2.823636 5.272491 6.340378 3.940034 3.411408 2.208265 4.413090 3.233852 1.100617 4.212339 5.532605 6.298837 4.879619 4.037562 3.646941 4.462012 3.101356 2.525968 3.539615 2.530898 0.000000 6.063506 2.450683 2.332423 6.755319 2.800335 4.458319 5.847893 3.272929 3.990918 2.205508 3.708633 4.180036 1.098773 3.242208 5.037688 5.681655 4.322782 2.932767 4.477704 4.824611 2.537176 3.105272 4.158436 3.862336 1.811491 0.000000 4.831569 7.678750 4.579106 4.457540 3.668491 3.821465 2.111764 2.793375 3.596321 5.092846 2.162857 4.078123 5.887060 3.466550 1.094339 3.419120 2.462289 3.681349 4.537101 2.820578 5.379018 5.699533 3.585169 5.079914 6.065048 5.708257 0.000000 6.939932 7.068160 2.519596 2.559943 5.259488 1.025556 3.270796 4.658119 5.926320 5.993444 3.366183 5.520774 5.504632 2.094566 3.755542 2.067894 5.475763 4.753106 6.976770 6.085411 6.342723 6.968980 4.560177 5.793720 5.538759 4.657181 4.846659 0.000000 5.799252 9.104300 5.116034 2.532773 5.476885 3.262051 1.021757 4.650475 5.394967 6.858034 3.348868 5.250356 7.236761 3.853770 2.110928 2.064329 4.674283 5.376391 6.436671 4.799057 7.250937 7.568510 4.360372 6.155087 7.233944 6.836656 2.400872 4.101169 0.000000 C9H13Cl2N3O2 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 0 0 253.02119999999985 AuxInfo=1/0/N:12,13,9,10,15,8,11,14,16,1,2,7,6,5,3,4/E:(1,2)(3,4)(10,11)/CRV:5.3,7.3,8.3,9.3,15.1,16.1/rA:29ClClO1O1NNNCCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s1s9;s2s10;s3s6s11;s7s11;s4s6s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4253022 0.2500791 0.1809642 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= 41989 LenC2= 7528 LenP2D= 24250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.53D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1584.26501604911 -1584.30211179334 -0.037095744227 -1584.41489751625 -0.112785722909 -1583.66142535661 0.753472159634 -1584.54945270680 -0.888027350183 -1584.59687226083 -0.047419554036 -1584.60149174794 -0.004619487107 -1584.60195290026 -0.000461152320 -1584.60201174102 -0.000058840763 -1584.60202069383 -0.000008952803 -1584.60205581158 -0.000035117759 -1584.60205597400 -0.000000162418 -1584.60205594782 0.000000026183 -1584.60205635315 -0.000000405326 -1584.60205643135 -0.000000078209 -1584.60205643354 -0.000000002183 -1584.60205643380 -0.000000000264 -1584.60205643387 -0.000000000071 -1584.60205643388 -0.000000000007 -1584.60205643 19 1.578949334450e+03 -6.376585987278e+03 1.893350445700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523548. IVT= 144180 IEndB= 144180 NGot= 2818572288 MDV= 2608231353 LenX= 2608231353 LenY= 2608190108 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388087. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.02D-14 1.11D-09 XBig12= 3.86D+02 9.25D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.02D-14 1.11D-09 XBig12= 1.81D+02 2.97D+00. 87 vectors produced by pass 2 Test12= 1.02D-14 1.11D-09 XBig12= 5.76D-01 8.76D-02. 87 vectors produced by pass 3 Test12= 1.02D-14 1.11D-09 XBig12= 4.71D-04 2.11D-03. 65 vectors produced by pass 4 Test12= 1.02D-14 1.11D-09 XBig12= 6.97D-08 2.60D-05. 6 vectors produced by pass 5 Test12= 1.02D-14 1.11D-09 XBig12= 5.50D-12 3.46D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.11D-09 XBig12= 1.55D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.021 21.753 140.389 -6.302 10.563 108.322 357.475 76.708 247.191 -10.238 31.224 185.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1359.300S 2017-07-21T09:20:52.000+02:00 -100.68987 -100.67710 -18.77223 -18.76850 -14.09129 -14.07458 -14.01913 -10.07176 -10.04071 -10.00042 -9.96107 -9.96064 -9.95269 -9.95170 -9.94530 -9.94334 -9.16847 -9.15574 -6.99395 -6.98118 -6.98079 -6.98058 -6.96811 -6.96782 -1.01007 -0.97781 -0.92089 -0.87184 -0.86751 -0.77340 -0.76774 -0.75426 -0.68928 -0.68122 -0.65072 -0.63116 -0.61458 -0.57258 -0.55399 -0.53578 -0.53058 -0.49692 -0.46983 -0.45823 -0.44819 -0.44468 -0.41916 -0.41572 -0.40770 -0.39414 -0.38666 -0.38296 -0.37619 -0.36961 -0.36264 -0.35637 -0.34788 -0.33664 -0.33077 -0.32310 -0.26650 -0.26175 -0.26028 -0.25676 -0.24775 -0.24453 -0.23985 -0.23544 -0.18800 -0.10152 -0.05985 -0.03413 -0.01563 0.01282 0.02743 0.05105 0.06235 0.06289 0.07952 0.09041 0.09245 0.09883 0.10791 0.11407 0.11981 0.12268 0.13331 0.14479 0.14921 0.16227 0.16537 0.17411 0.17840 0.19425 0.19862 0.21369 0.22149 0.22643 0.23205 0.24120 0.24460 0.26396 0.26967 0.28656 0.28972 0.29340 0.30608 0.31021 0.31334 0.33239 0.33607 0.34523 0.35087 0.35935 0.38547 0.39506 0.40177 0.40489 0.41103 0.43949 0.45157 0.45591 0.47191 0.48782 0.49145 0.50385 0.50728 0.53850 0.55353 0.57463 0.59364 0.61242 0.62063 0.63612 0.68551 0.69605 0.70457 0.71499 0.72633 0.73014 0.74185 0.74882 0.76396 0.78437 0.79254 0.79793 0.80059 0.81784 0.83496 0.85093 0.87148 0.88292 0.89550 0.90152 0.92645 0.94503 0.96064 0.98808 0.99935 1.01759 1.02916 1.05412 1.07140 1.10196 1.11027 1.13153 1.14736 1.17986 1.20434 1.20908 1.28599 1.33783 1.36085 1.40888 1.42002 1.44179 1.62189 1.71514 5.90302 5.90370 5.91555 5.91741 5.92222 5.93513 8.64106 8.69032 22.27908 22.36771 22.45767 22.50294 22.51745 22.56008 22.61708 22.63031 22.65902 31.40405 31.44186 31.48901 41.50877 41.54753 217.51122 217.56802 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 28 29 Cl Cl O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.078624 -0.083361 -0.252610 -0.237094 -0.096758 -0.399851 -0.353906 -0.523497 -0.320739 -0.324208 0.337566 -0.566221 -0.580167 0.126853 -0.267413 0.159997 0.208838 0.244198 0.236210 0.218860 0.228454 0.224730 0.268591 0.267730 0.245932 0.327841 0.267264 0.367074 0.354310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N N C C C C C C C C C -0.078624 -0.083361 -0.252610 -0.237094 -0.096758 -0.032777 0.000404 -0.070461 0.134331 0.128976 0.337566 -0.029901 -0.006393 0.126853 -0.000149 0.159997 0.00000 1.00590132e+00 6.60641647e-01 1.74280758e+00 1.94020755e+02 2.17526409e+01 1.40389410e+02 -6.30187375e+00 1.05627963e+01 1.08321654e+02 -8.2451 -2.1047 -0.0025 0.0019 0.0019 6.2269 23.5702 30.1985 40.3915 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 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|A|A|A|A|A|A 23.0713 30.1124 40.3210 54.1999 66.8441 79.4262 104.2410 108.7747 155.5645 171.1063 198.4478 206.7679 230.7967 295.7998 330.0795 340.6679 366.7506 407.4559 434.9649 467.0439 510.2903 546.0621 572.3678 638.1775 650.2871 659.9450 701.7148 715.9209 742.6458 761.3448 775.6154 782.3429 803.0376 833.2330 900.3942 927.7144 961.5249 994.3642 1000.2730 1042.0950 1048.0224 1097.2212 1116.4861 1128.5621 1173.9596 1200.4070 1225.8321 1240.8460 1248.6101 1260.3085 1275.8584 1307.9253 1330.3901 1340.2261 1356.3665 1363.8305 1370.1169 1379.2796 1387.9734 1442.0925 1445.5910 1446.2467 1458.4859 1460.4473 1472.1313 1610.3733 1652.7961 1686.1151 2905.3752 2965.5292 2974.4391 3026.9109 3038.0671 3051.9591 3060.2397 3063.1228 3150.8379 3156.0099 3157.6800 3521.6381 3561.6021 9.5347 11.2702 11.2281 6.5597 3.4237 3.1190 4.1053 2.6594 5.8652 8.0197 4.9303 5.3048 5.4267 3.6047 4.4812 4.1346 10.2232 3.2320 3.2586 2.8934 5.4631 6.0353 5.4946 1.2780 6.4335 5.9144 2.1786 5.0031 4.2252 1.1576 1.5341 1.5431 4.8996 4.3393 1.4881 2.4337 2.4737 1.4996 1.6163 3.8602 3.5060 1.6382 2.0768 1.9512 2.2887 1.5302 4.6010 1.2966 1.2835 1.3686 1.2289 1.3464 1.7515 1.6163 1.4511 1.3028 1.6000 1.3563 2.0561 1.1089 2.3520 1.0962 1.0841 1.0880 1.0994 6.2240 6.3905 5.7138 1.0703 1.0586 1.0595 1.1037 1.1033 1.0907 1.0575 1.0566 1.1123 1.1118 1.0943 1.0771 1.0787 0.0030 0.0060 0.0108 0.0114 0.0090 0.0116 0.0263 0.0185 0.0836 0.1383 0.1144 0.1336 0.1703 0.1858 0.2877 0.2827 0.8102 0.3161 0.3632 0.3719 0.8382 1.0603 1.0606 0.3067 1.6029 1.5177 0.6321 1.5109 1.3730 0.3953 0.5438 0.5565 1.8616 1.7750 0.7108 1.2341 1.3475 0.8736 0.9528 2.4699 2.2688 1.1620 1.5253 1.4642 1.8584 1.2992 4.0735 1.1762 1.1790 1.2808 1.1786 1.3571 1.8265 1.7106 1.5728 1.4278 1.7697 1.5203 2.3338 1.3588 2.8959 1.3509 1.3587 1.3673 1.4038 9.5098 10.2855 9.5709 5.3229 5.4854 5.5226 5.9581 5.9996 5.9855 5.8349 5.8412 6.5064 6.5247 6.4288 7.8706 8.0621 1.2904 1.1816 2.1955 1.7981 0.4719 1.6792 0.1405 2.2396 2.2288 4.4977 5.0606 3.5251 3.3626 4.7511 14.6525 5.4464 21.3772 6.4670 20.9105 6.6605 8.1943 23.2041 0.1420 88.3390 71.2210 117.4628 3.4837 11.8445 35.3841 6.6945 26.0059 84.1855 31.8669 14.6839 15.0005 5.6913 8.3190 5.0095 27.4867 0.5748 0.9181 57.1721 47.0344 10.6591 111.5585 1.2220 11.5061 9.8181 18.3330 11.3239 6.9533 17.5155 77.0074 25.0083 8.8483 1.1897 20.3008 4.5402 58.5078 14.7942 43.1489 19.8514 9.6673 6.3074 20.8286 132.4319 246.7395 768.2649 85.5680 35.2808 45.8954 14.4694 26.3090 7.6712 16.8849 21.4388 21.4757 10.0142 4.8690 58.4481 95.9593 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.18 -0.15 -0.09 -0.14 0.00 0.14 0.02 0.16 -0.28 0.06 0.21 0.09 -0.03 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