Gaussian 09 GINC-KIMIK2029 CBGUSER 000294661 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.0612999999998 0 1 AuxInfo=1/0/N:18,19,14,17,15,10,11,16,9,6,13,7,8,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s1s9;s9;s10;s2s11s15;s13;s14;s17s18;s10;s11;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10364.inp" -scrdir="/scratch/" chk=000294661.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294661 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 6 6 6 7 8 9 9 10 10 11 11 13 14 14 15 15 17 17 18 18 19 13 16 8 12 12 7 8 7 10 12 11 9 13 14 15 20 16 21 17 18 22 16 23 19 24 19 25 26 1.7157 1.7218 1.3769 1.4422 1.1968 1.4105 1.3104 1.4181 1.4116 1.4578 1.4121 1.4736 1.4044 1.4073 1.3866 1.0949 1.3864 1.093 1.3977 1.3955 1.0938 1.4088 1.0907 1.3973 1.0911 1.4002 1.0901 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 7 10 5 5 6 3 3 5 8 8 13 6 6 15 7 7 16 3 3 4 1 1 9 9 9 18 10 10 16 2 2 11 13 13 19 14 14 19 17 17 18 3 5 6 6 6 7 7 7 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 18 18 18 19 19 19 12 8 10 12 12 6 11 11 5 9 9 13 14 14 15 20 20 16 21 21 4 6 6 9 17 17 18 22 22 16 23 23 11 15 15 19 24 24 19 25 25 18 26 26 121.2463 119.2516 119.8859 119.7397 120.3743 120.7188 119.0989 120.1821 124.033 112.1865 123.7692 121.9907 119.0442 118.9632 120.1223 119.0831 120.7946 118.0616 119.734 122.2041 112.8469 114.9995 132.1527 120.0963 118.7381 121.1582 120.0747 119.5147 120.4095 118.9631 120.9212 120.1157 118.9212 118.2939 122.7849 119.1967 120.1869 120.6164 120.2433 119.7947 119.9619 120.3574 119.6858 119.9566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 8 7 7 10 10 12 12 7 7 12 12 7 7 10 10 5 5 6 6 3 3 5 5 8 8 14 14 8 8 13 13 6 6 20 20 7 7 21 21 1 1 9 9 9 9 22 22 10 10 23 23 13 13 24 24 14 14 25 25 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 12 12 7 7 8 8 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 5 9 4 6 6 11 3 9 5 11 5 11 15 20 15 20 3 4 3 4 16 21 16 21 13 14 13 14 1 17 1 17 18 22 18 22 16 23 16 23 2 15 2 15 19 24 19 24 19 25 19 25 2 11 2 11 18 26 18 26 17 26 17 26 1.363 -179.8198 179.4049 -0.8828 0.135 -179.7216 -0.9481 -179.6305 -179.7775 0.0775 0.2431 -179.9019 -0.0855 179.9268 179.8938 -0.0939 0.1281 179.7706 -179.8512 -0.2087 179.8236 0.0011 -0.0337 -179.8562 42.6256 -137.885 -138.5536 40.9358 1.3394 -179.6674 -178.1504 0.8428 179.6368 -0.7224 -0.8581 178.7826 0.0496 -179.9927 -179.9629 -0.0052 179.9904 -0.0022 -0.1917 179.8156 178.7747 -1.2169 -0.2319 179.7765 0.2741 -179.8528 -179.3635 0.5097 -179.9984 -0.0056 0.0436 -179.9637 -0.3701 179.7992 179.6214 -0.2092 0.3493 -179.8205 -179.5236 0.3066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 9316 NPrTT= 47389 LenC2= 7927 LenP2D= 25581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.30D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.01337 0.01706 0.01717 0.01762 0.01846 0.01949 0.02034 0.02042 0.02063 0.02081 0.02104 0.02113 0.02117 0.02118 0.02122 0.02140 0.02144 0.02186 0.02309 0.02625 0.03654 0.04961 0.15464 0.15793 0.15984 0.16000 0.16002 0.16004 0.16014 0.16962 0.21267 0.22049 0.22551 0.22588 0.23965 0.24630 0.24827 0.24979 0.24992 0.25003 0.25440 0.25554 0.28667 0.30087 0.33406 0.34119 0.34263 0.34383 0.34556 0.34669 0.34721 0.34804 0.34946 0.35946 0.36956 0.38858 0.41093 0.41322 0.42437 0.42845 0.43399 0.44109 0.45302 0.45641 0.46508 0.46872 0.47726 0.48240 0.49803 0.61629 1.03574 RFO step: Lambda=-1.59468331D-07. 1 2 0.00122312 0.00000062 0.00000047 0.00000020 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 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 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 3.43553 3.43188 2.65836 2.76479 2.34193 2.65482 2.48897 2.71017 2.68056 2.77669 2.68352 2.79701 2.68874 2.69678 2.65434 2.06815 2.64681 2.06407 2.66599 2.65528 2.06692 2.67960 2.06564 2.66575 2.06655 2.67355 2.06804 2.06916 2.11456 2.06827 2.09760 2.09123 2.09433 2.13001 2.06797 2.08517 2.16978 1.99801 2.11441 2.20143 2.03047 2.05129 2.10042 2.07437 2.10840 2.07301 2.07710 2.13307 2.04843 1.99160 2.24307 2.14845 2.01918 2.11439 2.12341 2.04501 2.11477 2.06983 2.11386 2.09950 2.07511 2.06773 2.14035 2.09614 2.08110 2.10589 2.08829 2.09348 2.10140 2.09245 2.08572 2.10499 0.04680 3.14106 3.11474 -0.03962 -0.01540 3.13628 -0.01742 -3.10867 -3.13038 0.00103 0.01845 -3.13332 -0.00210 -3.14141 3.13224 -0.00707 0.00898 3.13608 -3.12539 0.00172 3.13298 -0.00484 0.00121 -3.13662 0.50122 -2.64088 -2.68605 0.45504 0.08054 -3.11527 -3.06054 0.02684 3.11539 -0.02459 -0.02667 3.11654 0.00088 -3.14070 3.14015 -0.00143 3.14054 -0.00249 -0.00495 3.13521 3.08442 -0.04644 -0.00678 -3.13764 0.00623 -3.13127 -3.13703 0.00865 -3.14158 0.00145 0.00001 -3.14015 -0.01458 3.13564 3.11612 -0.01684 0.01483 -3.13549 -3.13087 0.00199 0.00002 0.00002 -0.00012 0.00019 0.00001 0.00000 0.00007 0.00000 0.00001 -0.00008 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00000 0.00006 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00014 -0.00012 0.00036 0.00018 0.00003 0.00018 0.00000 -0.00004 -0.00023 0.00000 0.00017 -0.00001 -0.00002 -0.00005 0.00000 -0.00010 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00008 0.00001 -0.00001 -0.00002 -0.00001 -0.00017 -0.00010 0.00003 -0.00010 0.00007 0.00013 -0.00005 -0.00008 0.00008 0.00011 -0.00019 0.00003 0.00000 -0.00004 0.00001 0.00004 -0.00005 0.00007 -0.00011 0.00005 -0.00027 0.00016 0.00011 0.00019 -0.00013 -0.00005 0.00009 -0.00011 0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00001 0.00008 -0.00009 0.00001 -0.00006 -0.00001 0.00007 -0.00001 -0.00010 0.00011 -0.00028 -0.00005 0.00027 0.00029 0.00006 0.00002 0.00008 -0.00017 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00014 -0.00012 -0.00012 -0.00010 0.00005 0.00001 0.00000 -0.00003 -0.00176 -0.00174 -0.00153 -0.00151 -0.00035 -0.00037 -0.00036 -0.00039 0.00019 0.00007 0.00020 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00026 0.00021 0.00027 0.00022 0.00009 0.00009 0.00021 0.00021 0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 0.00008 0.00007 -0.00021 -0.00019 -0.00021 -0.00019 -0.00007 -0.00007 -0.00029 0.00044 -0.00009 -0.00005 0.00006 0.00003 0.00009 -0.00014 0.00005 -0.00002 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00005 0.00007 -0.00002 0.00002 -0.00004 0.00002 0.00006 0.00015 -0.00020 0.00007 -0.00008 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00015 -0.00012 0.00027 0.00008 -0.00006 0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00001 0.00007 0.00018 0.00009 0.00002 -0.00004 -0.00015 -0.00002 0.00005 -0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00012 0.00000 -0.00011 0.00001 0.00001 0.00004 -0.00006 -0.00002 0.00005 -0.00021 0.00015 -0.00011 -0.00038 0.00010 -0.00012 0.00037 0.00001 0.00017 -0.00023 -0.00007 -0.00004 -0.00002 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00020 0.00024 -0.00025 -0.00021 -0.00003 0.00012 -0.00019 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00012 -0.00006 0.00007 0.00015 0.00002 0.00000 -0.00013 0.00003 0.00007 -0.00041 0.00080 0.00009 -0.00002 0.00023 0.00003 0.00005 -0.00038 0.00005 0.00015 0.00004 -0.00006 -0.00005 -0.00001 -0.00010 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00015 -0.00014 -0.00001 -0.00003 0.00005 0.00016 -0.00009 -0.00006 0.00014 0.00026 -0.00039 0.00010 -0.00008 -0.00002 0.00004 0.00002 -0.00006 0.00005 -0.00012 0.00007 -0.00042 0.00004 0.00039 0.00026 -0.00020 -0.00005 0.00006 -0.00007 0.00001 -0.00003 -0.00002 0.00006 -0.00001 -0.00001 0.00002 0.00005 -0.00005 0.00000 -0.00003 -0.00005 0.00007 -0.00002 -0.00010 0.00011 -0.00039 -0.00006 0.00033 0.00047 0.00015 0.00004 0.00005 -0.00032 -0.00006 0.00005 -0.00003 0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00027 -0.00012 -0.00024 -0.00009 0.00005 0.00005 -0.00006 -0.00006 -0.00171 -0.00196 -0.00138 -0.00163 -0.00073 -0.00027 -0.00048 -0.00002 0.00020 0.00024 -0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00046 0.00045 0.00002 0.00001 0.00006 0.00021 0.00003 0.00017 0.00002 0.00003 0.00000 0.00001 0.00002 0.00013 0.00003 0.00014 -0.00006 -0.00018 -0.00021 -0.00032 3.43556 3.43195 2.65795 2.76559 2.34202 2.65481 2.48920 2.71019 2.68060 2.77631 2.68357 2.79717 2.68877 2.69672 2.65429 2.06815 2.64672 2.06407 2.66600 2.65526 2.06693 2.67961 2.06563 2.66570 2.06656 2.67354 2.06802 2.06915 2.11441 2.06814 2.09759 2.09120 2.09438 2.13016 2.06787 2.08511 2.16991 1.99828 2.11403 2.20153 2.03039 2.05127 2.10046 2.07439 2.10834 2.07306 2.07698 2.13315 2.04801 1.99164 2.24346 2.14872 2.01898 2.11434 2.12347 2.04495 2.11477 2.06980 2.11384 2.09955 2.07510 2.06772 2.14037 2.09619 2.08105 2.10590 2.08827 2.09344 2.10147 2.09243 2.08562 2.10510 0.04641 3.14100 3.11507 -0.03915 -0.01525 3.13632 -0.01737 -3.10899 -3.13044 0.00108 0.01842 -3.13324 -0.00210 -3.14141 3.13221 -0.00711 0.00871 3.13596 -3.12562 0.00163 3.13304 -0.00479 0.00116 -3.13667 0.49951 -2.64284 -2.68743 0.45341 0.07981 -3.11554 -3.06101 0.02682 3.11559 -0.02435 -0.02669 3.11655 0.00084 -3.14072 3.14011 -0.00145 3.14056 -0.00248 -0.00492 3.13522 3.08488 -0.04599 -0.00676 -3.13762 0.00630 -3.13106 -3.13701 0.00882 -3.14155 0.00148 0.00001 -3.14014 -0.01457 3.13578 3.11615 -0.01669 0.01477 -3.13567 -3.13108 0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000025 0.005821 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777521e-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 1 2 3 3 4 5 5 6 6 6 7 8 9 9 10 10 11 11 13 14 14 15 15 17 17 18 18 19 13 16 8 12 12 7 8 7 10 12 11 9 13 14 15 20 16 21 17 18 22 16 23 19 24 19 25 26 1.818 1.8161 1.4067 1.4631 1.2393 1.4049 1.3171 1.4342 1.4185 1.4694 1.4201 1.4801 1.4228 1.4271 1.4046 1.0944 1.4006 1.0923 1.4108 1.4051 1.0938 1.418 1.0931 1.4107 1.0936 1.4148 1.0944 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 7 7 7 10 5 5 6 3 3 5 8 8 13 6 6 15 7 7 16 3 3 4 1 1 9 9 9 18 10 10 16 2 2 11 13 13 19 14 14 19 17 17 18 3 5 6 6 6 7 7 7 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 18 18 18 19 19 19 12 8 10 12 12 6 11 11 5 9 9 13 14 14 15 20 20 16 21 21 4 6 6 9 17 17 18 22 22 16 23 23 11 15 15 19 24 24 19 25 25 18 26 26 121.1554 118.5033 120.1837 119.8186 119.9964 122.0403 118.4859 119.4713 124.319 114.4777 121.1469 126.1327 116.3372 117.5301 120.345 118.8525 120.8024 118.7744 119.0092 122.216 117.3663 114.1103 128.5185 123.0972 115.6902 121.1456 121.6622 117.1705 121.1672 118.5926 121.1152 120.2922 118.8952 118.4719 122.6328 120.0997 119.2385 120.6589 119.6505 119.9477 120.4014 119.8884 119.5028 120.607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 8 8 7 7 10 10 12 12 7 7 12 12 7 7 10 10 5 5 6 6 3 3 5 5 8 8 14 14 8 8 13 13 6 6 20 20 7 7 21 21 1 1 9 9 9 9 22 22 10 10 23 23 13 13 24 24 14 14 25 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 12 12 7 7 8 8 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 5 9 4 6 6 11 3 9 5 11 5 11 15 20 15 20 3 4 3 4 16 21 16 21 13 14 13 14 1 17 1 17 18 22 18 22 16 23 16 23 2 15 2 15 19 24 19 24 19 25 19 25 2 11 2 11 18 26 18 26 17 26 17 2.6814 179.9695 178.4614 -2.27 -0.8825 179.6954 -0.998 -178.1139 -179.3576 0.059 1.0574 -179.5261 -0.12 -179.9896 179.4643 -0.4053 0.5145 179.6842 -179.0714 0.0984 179.5067 -0.2775 0.0694 -179.7148 28.7176 -151.3113 -153.8994 26.0717 4.6148 -178.4916 -175.3559 1.5377 178.4986 -1.4092 -1.5278 178.5645 0.0505 -179.9489 179.9176 -0.0818 179.9396 -0.1429 -0.2834 179.6341 176.724 -2.661 -0.3883 -179.7734 0.3571 -179.4084 -179.7389 0.4956 -179.999 0.0831 0.0004 -179.9175 -0.8356 179.6591 178.5406 -0.9647 0.8497 -179.6506 -179.3859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0612999999998 AuxInfo=1/0/N:18,19,14,17,15,10,11,16,9,6,13,7,8,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s1s9;s9;s10;s2s11s15;s13;s14;s17s18;s10;s11;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.812063 0.000000 2.771070 6.692781 0.000000 4.142997 6.819327 2.202893 0.000000 4.180840 5.114359 2.373269 4.042547 0.000000 4.872148 4.498922 2.445821 2.428819 2.458492 0.000000 4.983712 3.986688 2.771751 3.643642 1.410539 1.418092 0.000000 3.054618 6.293712 1.376859 3.474012 1.310391 2.776289 2.348005 0.000000 2.707853 7.570814 2.366382 4.561899 2.456725 4.244490 3.738421 1.473644 0.000000 6.098724 3.979731 3.756232 2.993027 3.743437 1.411580 2.449160 4.187041 5.656054 0.000000 6.275207 2.682422 4.183302 4.867076 2.433329 2.453291 1.412129 3.625664 4.890029 2.831397 0.000000 3.865290 5.956674 1.442218 1.196820 2.862264 1.457756 2.487364 2.456787 3.733284 2.489697 3.783066 0.000000 1.715727 8.687082 2.881632 4.857924 3.637233 5.078665 4.803774 2.517273 1.404364 6.458097 6.022167 4.284435 0.000000 4.006690 7.881748 3.554113 5.721827 3.000028 5.128244 4.365275 2.483129 1.407336 6.508669 5.280560 4.830784 2.422184 0.000000 7.172746 2.692413 4.869631 4.373347 4.224730 2.424814 2.814201 5.000026 6.460171 1.386595 2.453990 3.758769 7.392303 7.143349 0.000000 7.221597 1.721810 5.011460 5.119828 3.687186 2.777247 2.399582 4.747355 6.113191 2.408205 1.386356 4.234967 7.179515 6.593271 1.408849 0.000000 2.683912 9.911049 4.229302 6.163572 4.831777 6.451232 6.093047 3.800066 2.440713 7.840391 7.244033 5.650241 1.397718 2.809323 8.748892 8.462532 0.000000 4.502269 9.206665 4.705861 6.860106 4.362391 6.483667 5.745653 3.767498 2.428261 7.876237 6.632526 6.068816 2.786868 1.395515 8.533514 7.964380 2.427119 0.000000 3.981884 10.137632 4.975331 7.047046 5.116795 7.047543 6.482222 4.279470 2.806043 8.458928 7.500234 6.410915 2.410744 2.424141 9.248677 8.801369 1.397350 1.400221 0.000000 6.360560 4.854605 4.120093 2.733163 4.621675 2.166508 3.435772 4.838099 6.265046 1.094868 3.926175 2.697710 6.921764 7.217432 2.162369 3.411170 8.307152 8.549931 9.028991 0.000000 6.664501 2.861397 4.800472 5.798588 2.655367 3.441531 2.172504 3.960982 5.001156 3.924373 1.092996 4.657915 6.193841 5.149271 3.451286 2.175253 7.292645 6.420776 7.384365 5.019117 0.000000 4.873366 7.227543 3.854332 5.914154 2.765480 4.957584 4.030852 2.682853 2.166513 6.257788 4.745014 4.925288 3.413465 1.093823 6.731168 6.059202 3.903084 2.165459 3.417784 7.053661 4.508366 0.000000 8.135604 2.830748 5.857441 5.083867 5.315105 3.420868 3.904629 6.072019 7.537466 2.160192 3.431386 4.647251 8.441107 8.227619 1.090667 2.171721 9.807905 9.619160 10.331183 2.507579 4.340393 7.797914 0.000000 2.827642 10.790606 4.914904 6.651612 5.756931 7.195626 6.953854 4.678201 3.427110 8.549300 8.138337 6.283114 2.162777 3.900365 9.520653 9.313377 1.091053 3.418999 2.166999 8.931591 8.230960 4.994107 10.556765 0.000000 5.592293 9.625643 5.639900 7.778310 5.053686 7.255952 6.414600 4.637727 3.415392 8.616886 7.159513 6.950846 3.876974 2.155838 9.175688 8.505012 3.413254 1.090116 2.161855 9.339458 6.825424 2.490871 10.252782 4.318119 0.000000 4.841087 11.167524 6.037509 8.069951 6.186548 8.138136 7.561858 5.370738 3.897353 9.549387 8.549355 7.477364 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72830 -100.71221 -18.83337 -18.77631 -14.02357 -10.04858 -10.02892 -9.99092 -9.98243 -9.97721 -9.95251 -9.94526 -9.94510 -9.94181 -9.93947 -9.92945 -9.92894 -9.92816 -9.92274 -9.20942 -9.19371 -7.03475 -7.02150 -7.02051 -7.01920 -7.00572 -7.00451 -1.05624 -0.99178 -0.88554 -0.85379 -0.84599 -0.80120 -0.78491 -0.73965 -0.72012 -0.70517 -0.68412 -0.64171 -0.61578 -0.58751 -0.57121 -0.56377 -0.53592 -0.50778 -0.48584 -0.46881 -0.45640 -0.45017 -0.43718 -0.43297 -0.42079 -0.41233 -0.40191 -0.39485 -0.38839 -0.38758 -0.37973 -0.36260 -0.36066 -0.34674 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-1372.9762 -362.5622 52.1272 -96.4832 125.7774 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 0 285.0612999999998 AuxInfo=1/0/N:18,19,14,17,15,10,11,16,9,6,13,7,8,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s1s9;s9;s10;s2s11s15;s13;s14;s17s18;s10;s11;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.393426 0.000000 2.937191 6.817101 0.000000 4.400249 6.923733 2.311570 0.000000 4.538095 5.202156 2.408932 4.144137 0.000000 5.228819 4.615958 2.460877 2.441916 2.483596 0.000000 5.369456 4.099677 2.781675 3.691782 1.404871 1.434159 0.000000 3.306386 6.392563 1.406746 3.595843 1.317105 2.794916 2.339754 0.000000 2.855615 7.637239 2.427983 4.737524 2.437655 4.272626 3.719471 1.480115 0.000000 6.481426 4.092088 3.778947 2.961656 3.769522 1.418489 2.472761 4.212065 5.690621 0.000000 6.712381 2.778149 4.201335 4.898761 2.427596 2.465224 1.420058 3.624182 4.864911 2.846008 0.000000 4.116772 6.085280 1.463064 1.239295 2.911412 1.469360 2.512282 2.499823 3.803539 2.501035 3.808549 0.000000 1.818007 8.908937 2.966566 5.080523 3.730919 5.207696 4.906522 2.588187 1.422818 6.604193 6.136293 4.412305 0.000000 4.149681 7.746078 3.662892 5.947959 2.850543 5.104322 4.230438 2.470119 1.427076 6.480052 5.085104 4.920322 2.436797 0.000000 7.620384 2.786412 4.908705 4.363089 4.253892 2.449129 2.849300 5.032672 6.489869 1.404616 2.472742 3.790628 7.553700 7.062150 0.000000 7.690010 1.816070 5.045701 5.134188 3.702039 2.799938 2.427587 4.766938 6.115402 2.426935 1.400634 4.269269 7.324240 6.438853 1.417984 0.000000 2.742112 10.067507 4.347458 6.440149 4.883040 6.573159 6.160042 3.863269 2.468018 7.980353 7.304414 5.803719 1.410783 2.812905 8.884655 8.560538 0.000000 4.636350 9.047477 4.849943 7.144439 4.244734 6.488511 5.631990 3.784355 2.473053 7.874261 6.440595 6.197856 2.823237 1.405112 8.465653 7.810408 2.445522 0.000000 4.075868 10.133065 5.124753 7.354246 5.091634 7.121856 6.465678 4.330317 2.854151 8.538720 7.437848 6.569748 2.444664 2.437791 9.289138 8.776110 1.410655 1.414780 0.000000 6.699315 4.964584 4.139757 2.667129 4.649083 2.169821 3.456711 4.865262 6.311622 1.094418 3.940273 2.699542 7.068020 7.231597 2.178318 3.429806 8.465043 8.599198 9.147213 0.000000 7.096003 2.936958 4.811743 5.837337 2.634668 3.450731 2.171167 3.946823 4.949821 3.938202 1.092256 4.680700 6.285522 4.883835 3.469311 2.187685 7.314524 6.145054 7.258924 5.032395 0.000000 5.009791 6.919978 3.919208 6.080000 2.476412 4.835098 3.762030 2.607405 2.158335 6.122241 4.382877 4.952684 3.416354 1.093769 6.518471 5.749834 3.906342 2.182073 3.438561 6.974975 4.050970 0.000000 8.589331 2.909256 5.898951 5.060026 5.346568 3.446838 3.942176 6.107930 7.571828 2.180510 3.454333 4.679158 8.609771 8.151548 1.093088 2.183844 9.953617 9.554816 10.378269 2.529913 4.363887 7.591264 0.000000 2.817953 11.023565 5.022673 6.928342 5.843138 7.349787 7.063888 4.749642 3.450263 8.731240 8.257371 6.444332 2.166413 3.906316 9.712500 9.474448 1.093571 3.441372 2.181541 9.126258 8.317419 4.999591 10.762528 0.000000 5.730196 9.325757 5.786278 8.066128 4.882287 7.219536 6.236618 4.639533 3.459888 8.563139 6.867107 7.070492 3.917574 2.169615 9.028045 8.247971 3.439839 1.094359 2.183174 9.351047 6.424658 2.517535 10.104936 4.351249 0.000000 4.910372 11.141876 6.193949 8.394903 6.160495 8.215854 7.542982 5.425022 3.949025 9.632409 8.477273 7.645596 3.433058 3.434498 10.372879 9.829537 2.170297 2.185856 1.094951 10.236501 8.242194 4.353202 11.462968 2.507602 2.526076 0.000000 0.6285962 0.1583146 0.1298630 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= 207 207 207 207 207 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 47389 LenC2= 7872 LenP2D= 25348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.73D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 206 206 206 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1661.52772109046 -1661.37204146812 0.155679622337 -1661.71144771692 -0.339406248799 -1661.71401564390 -0.002567926982 -1661.82759436991 -0.113578726006 -1661.87522257581 -0.047628205897 -1661.87596676259 -0.000744186786 -1661.87632123028 -0.000354467686 -1661.87636171344 -0.000040483164 -1661.87636508992 -0.000003376478 -1661.87645738175 -0.000092291833 -1661.87645737871 0.000000003038 -1661.87645760565 -0.000000226940 -1661.87645779440 -0.000000188744 -1661.87645783630 -0.000000041901 -1661.87645783808 -0.000000001781 -1661.87645783828 -0.000000000201 -1661.87645783828 0.000000000000 -1661.87645783830 -0.000000000020 -1661.87645784 19 1.656854235478e+03 -6.965656670517e+03 2.121830021128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31988870e-01 -8.65227275e-01 6.59255101e-01 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.007482724 0.020850988 -0.045771147 0.031562908 -0.029632173 0.010598741 -0.004249659 0.000745886 0.005332992 0.022193777 0.068318477 -0.024832342 0.000036833 -0.011580931 0.004996575 0.004208135 0.004071857 -0.002054892 -0.014980033 -0.003897905 0.002905436 0.001030458 -0.009051873 0.004429197 0.009937449 -0.005060579 0.005189950 -0.003158422 0.012654073 -0.004723692 -0.011373004 -0.002022688 0.000842408 -0.011129912 -0.043212018 0.015275011 -0.010013995 -0.009534585 0.021942728 0.004958469 -0.004822478 0.005673876 0.008029955 0.001585725 -0.000674764 -0.012476901 0.016231825 -0.005783967 -0.006278642 0.001830197 -0.003941329 -0.003181300 -0.006066651 0.010169523 -0.011056648 -0.001891331 0.001160000 -0.000348267 0.000016659 0.000021216 -0.000698438 0.000831313 -0.000306106 0.001632507 0.000620638 -0.001025768 0.001920242 -0.000055209 0.000006340 -0.000343611 0.000666715 -0.001939026 -0.001088330 -0.001314378 0.002613667 -0.002616295 -0.000281552 -0.000104626 0.068318477 0.013998810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1661.89485629505 -1661.89491665018 -0.000060355131 -1661.89491553191 0.000001118277 -1661.89498827155 -0.000072739640 -1661.89498800851 0.000000263038 -1661.89498836817 -0.000000359657 -1661.89498870639 -0.000000338220 -1661.89498871560 -0.000000009218 -1661.89498871621 -0.000000000609 -1661.89498871650 -0.000000000284 -1661.89498871645 0.000000000046 -1661.89498871644 0.000000000010 -1661.89498872 12 1.655809709083e+03 -6.905222594724e+03 2.092242121602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -100.725089 -100.711066 -18.840823 -18.781456 -14.031169 -10.054599 -10.037268 -9.998879 -9.989602 -9.987430 -9.958119 -9.957616 -9.949580 -9.948012 -9.944945 -9.937764 -9.936019 -9.935290 -9.931266 -9.204083 -9.190055 -7.029930 -7.016226 -7.016170 -7.015544 -7.002244 -7.001179 -1.038743 -0.975466 -0.889730 -0.836276 -0.826861 -0.790929 -0.774312 -0.739523 -0.719041 -0.704480 -0.686507 -0.640195 -0.618476 -0.586371 -0.570854 -0.565595 -0.532947 -0.509396 -0.485455 -0.465638 -0.448779 -0.446106 -0.438174 -0.430837 -0.421181 -0.412667 -0.399782 -0.395548 -0.384554 -0.380757 -0.378032 -0.360712 -0.355694 -0.347087 -0.343406 -0.335837 -0.327071 -0.301608 -0.291454 -0.289422 -0.274007 -0.265041 -0.253157 -0.252930 -0.250074 -0.238472 -0.230545 -0.118517 -0.107635 -0.064649 -0.060724 -0.034859 -0.033434 -0.024380 -0.008224 0.044928 0.078323 0.093195 0.094685 0.103030 0.114992 0.117015 0.122019 0.126701 0.127467 0.146155 0.162062 0.167601 0.172891 0.181136 0.200402 0.210379 0.213983 0.220109 0.240472 0.249264 0.250680 0.253432 0.260988 0.267071 0.274183 0.286566 0.290117 0.290730 0.312157 0.318971 0.321457 0.324325 0.332613 0.340209 0.341234 0.349179 0.354556 0.357330 0.365837 0.367933 0.371954 0.378886 0.384386 0.387759 0.392739 0.398731 0.403352 0.407381 0.412313 0.423776 0.436555 0.450065 0.460028 0.490231 0.494448 0.507592 0.516698 0.522943 0.529425 0.533137 0.571721 0.583999 0.592936 0.598354 0.606164 0.610101 0.618901 0.638908 0.651989 0.665027 0.675638 0.679933 0.691695 0.717699 0.727068 0.735892 0.751822 0.767719 0.781803 0.804992 0.827882 0.835277 0.854352 0.873871 0.899328 0.917578 0.925325 0.936844 0.953828 0.964561 0.981967 0.985009 1.003847 1.021520 1.056165 1.092542 1.109599 1.122089 1.132846 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-0.17478 -0.10605 -0.45372 0.37809 -0.18901 -0.00014 -0.44745 -0.18324 -0.02092 -0.49384 1.07710 2.79410 0.18707 0.65247 -0.57580 -0.42036 1.81038 0.16847 -0.63284 -0.12618 -0.83565 -0.22024 -0.03875 -0.13579 -0.19022 0.57670 0.08699 0.30960 0.54009 0.34378 0.36139 0.09168 0.18223 0.22722 0.17093 0.24793 0.76803 0.60500 -0.19066 -0.38012 0.32978 -0.54666 -0.11144 -0.25553 -0.53754 0.20268 0.28669 -2.34788 1.19875 0.28441 1.15099 -0.14508 2.32616 0.79745 1.71504 -0.34520 -0.26406 -2.45213 -0.17061 0.00413 -0.00685 0.00091 -0.00185 -0.00194 0.00196 0.05955 -0.03983 -0.01466 -0.08705 -0.04161 -0.04929 0.01424 0.10129 -0.01073 -0.02522 0.02150 -0.06253 -0.00966 -0.02114 0.05852 0.06422 0.02148 -0.02299 -0.00008 -0.00563 0.00268 -0.00372 -0.02013 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97496 1.00965 1.09471 0.92396 1.80344 1.79555 1.78823 0.22694 0.22807 0.22856 0.93562 0.82943 0.73744 0.93962 0.83193 0.68797 0.74384 1.22401 0.97477 1.01009 1.09132 0.92829 1.79358 1.79376 1.80003 0.22787 0.22797 0.22786 0.80833 0.80926 0.88505 0.77379 0.78548 0.92351 1.13245 0.85916 0.95943 0.89411 1.11737 1.09791 1.19297 0.28904 0.26647 0.41954 1.13255 0.85910 0.98133 0.85424 1.28612 1.05715 1.02703 0.42295 0.22700 0.33010 1.15968 0.83031 0.88066 0.75072 0.93281 1.08999 0.92920 -0.05920 0.25782 0.28948 1.17427 0.81393 0.75000 0.44770 0.91705 0.88371 0.83681 -0.03713 -0.06916 0.16933 1.17438 0.81389 0.76601 0.37618 0.86647 0.90303 0.80961 -0.04558 0.00109 0.15887 1.17451 0.81385 0.78853 0.34780 0.94604 0.77267 0.77943 -0.02966 0.10736 0.20893 1.17430 0.81385 0.75066 0.45531 0.88277 0.86041 0.87756 -0.12308 0.03641 -0.11143 1.17440 0.81399 0.75688 0.56956 0.90952 0.92089 0.77440 0.04705 0.16158 0.19820 1.17435 0.81399 0.75234 0.55351 0.89987 0.92203 0.80523 -0.02047 0.21563 0.21273 1.17460 0.81382 0.79911 0.23767 0.79650 0.87445 0.78105 0.16246 0.08004 0.14644 1.17449 0.81382 0.74170 0.74174 0.94340 0.79622 0.78829 0.08119 0.14916 0.05379 1.17441 0.81396 0.75773 0.56616 0.94951 0.80007 0.85172 0.08257 0.17355 0.16988 1.17437 0.81408 0.75350 0.53906 0.95779 0.86811 0.79161 0.16921 -0.01308 0.17052 1.17453 0.81394 0.75530 0.64026 0.87359 0.84243 0.81026 -0.02975 0.00718 0.19464 1.17438 0.81407 0.75497 0.51562 0.90980 0.82809 0.87746 0.03456 0.16641 0.14239 1.17439 0.81414 0.75452 0.52467 0.91188 0.82927 0.87161 -0.02336 0.20698 0.17024 1.17444 0.81414 0.76028 0.52679 0.94698 0.80405 0.84419 0.13641 0.14006 0.06485 0.50852 0.21353 0.50679 0.20315 0.51017 0.21420 0.50978 0.22307 0.51069 0.22828 0.51423 0.24504 0.51412 0.24453 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 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H -0.003910 -0.028809 -0.228457 -0.177562 -0.061466 0.113502 0.176048 0.090526 0.383231 -0.326462 -0.329191 0.133864 -0.283787 -0.339554 -0.225180 -0.082381 -0.217765 -0.234350 -0.212194 0.277953 0.290060 0.275624 0.267144 0.261031 0.240729 0.241356 0.00000 -4.61689793e-01 -1.01306693e+00 8.12490278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1735 -2.5750 2.0651 3.5032 -97.2793 -132.8342 -123.2852 8.3872 -5.4742 1.6862 20.5203 -15.0346 -5.4856 8.3872 -5.4742 1.6862 -115.6147 -41.9374 23.2253 -17.1141 11.1644 3.0824 -21.4565 -14.5697 29.4820 13.8886 -6755.2818 -1570.5460 -916.3188 607.2515 -483.0482 337.7254 483.1491 -404.1394 437.1098 -1539.8934 -1447.5909 -399.7149 91.3253 -137.5237 137.2709 0 -1661.8949887 4.138E-9 5.787E-5 15.2563104,-11.1778657,-4.0784447,6.2357104,-4.0699335,1.2536121 C01 [X(C14H7Cl2N1O2)] -0.4616898 -1.0130669 0.8124903 @ -0.000009560 0.000017831 -0.000014857 0.000015971 -0.000013098 0.000000090 -0.000228822 -0.000129267 0.000051216 -0.000056489 0.000018561 -0.000006359 0.000017235 -0.000081990 0.000040620 -0.000081439 0.000045417 -0.000025772 -0.000015273 0.000022945 -0.000020512 0.000037280 0.000199472 -0.000080403 -0.000025976 -0.000032615 0.000042390 0.000016172 -0.000012119 0.000004410 0.000051542 -0.000016213 0.000007842 0.000314482 -0.000035928 0.000025424 -0.000009534 -0.000040907 0.000030867 0.000011963 0.000010127 -0.000025544 0.000011596 0.000000391 -0.000003496 -0.000059088 0.000032947 -0.000020031 0.000001655 0.000015475 -0.000008673 -0.000008120 -0.000002502 -0.000010837 0.000016603 -0.000002274 0.000019906 0.000000245 0.000000888 -0.000000946 -0.000005701 0.000003199 -0.000006074 0.000002996 -0.000003472 0.000002752 -0.000004186 0.000004852 -0.000007083 -0.000001680 -0.000002735 0.000004888 0.000007897 0.000002719 0.000004505 0.000000229 -0.000001703 -0.000004326 285.0612999999998 AuxInfo=1/0/N:18,19,14,17,15,10,11,16,9,6,13,7,8,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s1s9;s9;s10;s2s11s15;s13;s14;s17s18;s10;s11;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000294661 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H7Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0612999999998 0 1 AuxInfo=1/0/N:18,19,14,17,15,10,11,16,9,6,13,7,8,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s1s9;s9;s10;s2s11s15;s13;s14;s17s18;s10;s11;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10954.inp" -scrdir="/scratch/" chk=000294661-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294661 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000315 0.000062 0.039936 0.010819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.158895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.2758212410 220 508 220 74 74 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 26 26 26 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 0 285.0612999999998 AuxInfo=1/0/N:18,19,14,17,15,10,11,16,9,6,13,7,8,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s1s9;s9;s10;s2s11s15;s13;s14;s17s18;s10;s11;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.393425 0.000000 2.937191 6.817101 0.000000 4.400249 6.923733 2.311569 0.000000 4.538095 5.202156 2.408933 4.144137 0.000000 5.228819 4.615958 2.460876 2.441916 2.483596 0.000000 5.369455 4.099677 2.781675 3.691782 1.404871 1.434159 0.000000 3.306385 6.392563 1.406746 3.595842 1.317105 2.794916 2.339753 0.000000 2.855615 7.637239 2.427984 4.737523 2.437656 4.272626 3.719471 1.480115 0.000000 6.481426 4.092088 3.778946 2.961656 3.769522 1.418489 2.472761 4.212065 5.690621 0.000000 6.712381 2.778148 4.201336 4.898761 2.427596 2.465225 1.420058 3.624182 4.864911 2.846008 0.000000 4.116772 6.085280 1.463064 1.239295 2.911413 1.469360 2.512282 2.499823 3.803539 2.501035 3.808550 0.000000 1.818006 8.908938 2.966567 5.080522 3.730920 5.207697 4.906523 2.588187 1.422818 6.604194 6.136294 4.412306 0.000000 4.149680 7.746077 3.662892 5.947958 2.850543 5.104322 4.230438 2.470118 1.427076 6.480052 5.085104 4.920321 2.436797 0.000000 7.620384 2.786412 4.908704 4.363089 4.253892 2.449129 2.849300 5.032672 6.489869 1.404617 2.472741 3.790628 7.553700 7.062150 0.000000 7.690010 1.816070 5.045701 5.134188 3.702039 2.799939 2.427587 4.766938 6.115402 2.426936 1.400633 4.269269 7.324241 6.438853 1.417985 0.000000 2.742111 10.067507 4.347458 6.440149 4.883039 6.573159 6.160042 3.863268 2.468018 7.980352 7.304414 5.803718 1.410782 2.812904 8.884654 8.560538 0.000000 4.636350 9.047477 4.849944 7.144439 4.244734 6.488511 5.631990 3.784356 2.473053 7.874261 6.440596 6.197857 2.823237 1.405113 8.465653 7.810408 2.445522 0.000000 4.075867 10.133064 5.124753 7.354245 5.091633 7.121855 6.465677 4.330316 2.854150 8.538720 7.437848 6.569748 2.444664 2.437791 9.289137 8.776110 1.410655 1.414779 0.000000 6.699315 4.964584 4.139757 2.667128 4.649083 2.169821 3.456712 4.865262 6.311623 1.094418 3.940273 2.699542 7.068021 7.231597 2.178319 3.429806 8.465042 8.599199 9.147213 0.000000 7.096003 2.936958 4.811743 5.837337 2.634668 3.450731 2.171167 3.946823 4.949821 3.938202 1.092257 4.680700 6.285522 4.883835 3.469311 2.187685 7.314524 6.145054 7.258924 5.032396 0.000000 5.009791 6.919978 3.919209 6.079999 2.476411 4.835098 3.762030 2.607405 2.158335 6.122241 4.382877 4.952684 3.416355 1.093769 6.518470 5.749834 3.906342 2.182073 3.438561 6.974975 4.050969 0.000000 8.589331 2.909256 5.898951 5.060026 5.346568 3.446839 3.942177 6.107931 7.571828 2.180511 3.454333 4.679158 8.609771 8.151548 1.093088 2.183844 9.953617 9.554816 10.378269 2.529914 4.363887 7.591264 0.000000 2.817953 11.023564 5.022673 6.928341 5.843138 7.349787 7.063888 4.749641 3.450262 8.731240 8.257371 6.444332 2.166412 3.906315 9.712499 9.474447 1.093571 3.441372 2.181540 9.126257 8.317419 4.999591 10.762528 0.000000 5.730196 9.325756 5.786279 8.066128 4.882287 7.219536 6.236618 4.639534 3.459888 8.563140 6.867107 7.070493 3.917574 2.169615 9.028045 8.247971 3.439839 1.094359 2.183174 9.351048 6.424658 2.517536 10.104937 4.351249 0.000000 4.910372 11.141876 6.193949 8.394904 6.160495 8.215854 7.542982 5.425022 3.949025 9.632409 8.477273 7.645596 3.433059 3.434498 10.372879 9.829537 2.170298 2.185856 1.094951 10.236501 8.242194 4.353202 11.462968 2.507602 2.526075 0.000000 C14H7Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:18,19,14,17,15,10,11,16,9,6,13,7,8,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s1s9;s9;s10;s2s11s15;s13;s14;s17s18;s10;s11;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6285962 0.1583146 0.1298630 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= 9316 NPrTT= 47389 LenC2= 7872 LenP2D= 25348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.73D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 206 206 206 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1661.56262674712 -1661.30294453542 0.259682211694 -1661.71790683992 -0.414962304492 -1661.70754469285 0.010362147064 -1661.85409702926 -0.146552336404 -1661.89239958569 -0.038302556430 -1661.89422121140 -0.001821625717 -1661.89489069925 -0.000669487843 -1661.89494745091 -0.000056751661 -1661.89495246477 -0.000005013864 -1661.89508243165 -0.000129966876 -1661.89508206347 0.000000368174 -1661.89508262435 -0.000000560877 -1661.89508285237 -0.000000228025 -1661.89508296423 -0.000000111855 -1661.89508296787 -0.000000003643 -1661.89508296806 -0.000000000189 -1661.89508296807 -0.000000000006 -1661.89508296812 -0.000000000051 -1661.89508297 19 1.655809505839e+03 -6.905222391384e+03 2.092241981337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 939524096 MDV= 643857094 LenX= 643857094 LenY= 643808253 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905089. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.33D-14 1.23D-09 XBig12= 8.97D+02 2.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.33D-14 1.23D-09 XBig12= 1.65D+02 2.29D+00. 78 vectors produced by pass 2 Test12= 1.33D-14 1.23D-09 XBig12= 1.28D+00 1.38D-01. 78 vectors produced by pass 3 Test12= 1.33D-14 1.23D-09 XBig12= 1.73D-03 4.52D-03. 72 vectors produced by pass 4 Test12= 1.33D-14 1.23D-09 XBig12= 6.21D-07 6.07D-05. 22 vectors produced by pass 5 Test12= 1.33D-14 1.23D-09 XBig12= 6.81D-11 6.71D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.23D-09 XBig12= 1.17D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.553 -7.064 208.921 -3.177 2.907 75.378 594.634 17.627 482.396 -9.263 0.873 120.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1707.200S 2018-04-17T09:34:10.000+02:00 -100.72507 -100.71107 -18.84082 -18.78146 -14.03117 -10.05460 -10.03727 -9.99888 -9.98960 -9.98744 -9.95813 -9.95762 -9.94959 -9.94801 -9.94495 -9.93777 -9.93602 -9.93530 -9.93127 -9.20407 -9.19006 -7.02991 -7.01622 -7.01617 -7.01553 -7.00225 -7.00118 -1.03874 -0.97547 -0.88973 -0.83628 -0.82687 -0.79093 -0.77432 -0.73952 -0.71904 -0.70448 -0.68651 -0.64020 -0.61848 -0.58637 -0.57086 -0.56560 -0.53295 -0.50940 -0.48546 -0.46564 -0.44878 -0.44611 -0.43818 -0.43084 -0.42118 -0.41267 -0.39978 -0.39555 -0.38455 -0.38076 -0.37803 -0.36071 -0.35570 -0.34709 -0.34341 -0.33584 -0.32707 -0.30161 -0.29145 -0.28943 -0.27401 -0.26504 -0.25316 -0.25293 -0.25007 -0.23847 -0.23054 -0.11852 -0.10763 -0.06465 -0.06073 -0.03486 -0.03344 -0.02438 -0.00822 0.04492 0.07832 0.09318 0.09468 0.10302 0.11497 0.11701 0.12202 0.12669 0.12746 0.14615 0.16205 0.16760 0.17287 0.18113 0.20036 0.21037 0.21394 0.22002 0.24045 0.24924 0.25066 0.25342 0.26097 0.26703 0.27418 0.28654 0.29010 0.29074 0.31216 0.31897 0.32144 0.32432 0.33259 0.34019 0.34122 0.34918 0.35452 0.35733 0.36581 0.36791 0.37193 0.37887 0.38435 0.38770 0.39272 0.39873 0.40334 0.40737 0.41228 0.42378 0.43655 0.45006 0.46005 0.49024 0.49443 0.50760 0.51667 0.52295 0.52943 0.53314 0.57173 0.58400 0.59295 0.59835 0.60616 0.61012 0.61890 0.63890 0.65201 0.66502 0.67565 0.67994 0.69171 0.71770 0.72710 0.73590 0.75183 0.76773 0.78184 0.80497 0.82788 0.83527 0.85433 0.87385 0.89933 0.91758 0.92533 0.93684 0.95382 0.96455 0.98195 0.98500 1.00383 1.02148 1.05616 1.09256 1.10959 1.12210 1.13281 1.16413 1.17177 1.21217 1.22534 1.28341 1.29394 1.39862 1.44071 1.46152 1.64872 1.71932 5.85366 5.87532 5.88787 5.88825 5.90490 5.93196 8.79467 8.83981 22.22088 22.31169 22.44971 22.47842 22.52411 22.54132 22.55079 22.56760 22.63830 22.64435 22.65901 22.66691 22.74156 22.75011 31.53141 41.48956 41.53140 217.69769 217.74657 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 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H -0.003935 -0.028800 -0.228444 -0.177566 -0.061366 0.113558 0.175852 0.090521 0.383148 -0.326389 -0.329107 0.133845 -0.283687 -0.339584 -0.225225 -0.082372 -0.217814 -0.234338 -0.212222 0.277940 0.290032 0.275636 0.267166 0.261045 0.240728 0.241379 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 18 19 Cl Cl O O N C C C C C C C C C C C C C C -0.003935 -0.028800 -0.228444 -0.177566 -0.061366 0.113558 0.175852 0.090521 0.383148 -0.048450 -0.039075 0.133845 -0.283687 -0.063948 0.041941 -0.082372 0.043231 0.006391 0.029157 0.00000 1.91093647e-01 -1.36241829e+00 -8.54751100e-02 3.25552988e+02 -7.06362565e+00 2.08920855e+02 -3.17693788e+00 2.90722193e+00 7.53777825e+01 -0.0007 0.0010 0.0019 4.8601 6.1338 8.0442 19.8724 52.2567 74.0847 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 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 19.8087 52.2529 74.0839 86.4066 110.9815 133.9912 167.6856 204.5484 228.8126 251.2285 263.2526 289.4857 302.0791 365.2437 392.6301 421.3739 438.4927 452.7456 496.1554 499.4809 562.2636 570.1880 586.8734 618.0092 645.9071 654.4453 680.1780 696.5474 728.0958 738.5169 764.8397 776.7015 839.6255 847.7326 878.5236 888.0679 895.4520 900.2174 966.5324 978.5047 996.1983 998.6287 1027.6937 1062.5652 1066.9522 1113.2380 1126.4764 1175.2190 1192.8793 1222.3476 1249.5266 1259.0811 1285.9594 1369.5317 1384.0718 1415.3585 1424.2863 1452.5998 1464.3426 1541.3081 1553.0997 1570.2777 1598.9378 1607.2472 1699.7029 3143.5764 3158.9336 3160.4404 3172.7560 3181.2522 3182.9797 3188.5596 12.1019 5.8793 7.9768 10.5973 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