Gaussian 09 GINC-KIMIK2031 CBGUSER 000247034 EM64L-G09RevD.01 29-Jan-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 267.0278999999999 0 1 AuxInfo=1/0/N:11,12,9,10,17,13,15,16,14,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(10,11)/CRV:5.2,6.3,7.3,8.3,9.3,12.1,16.1,17.1/rA:27ClClO1O1NNNN1CCCCC3C3C3C3C2HHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1s9;s2s10;s6;s3s6s7;s13;s4s7s15;s8s15;s9;s9;s10;s10;s13;s11;s11;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28339.inp" -scrdir="/scratch/" chk=000247034.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 000247034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 11 12 14 16 6 9 10 13 14 14 16 27 17 11 18 19 12 20 21 23 24 25 26 15 22 16 17 1.7869 1.787 1.2053 1.2053 1.4184 1.5037 1.5037 1.3945 1.4601 1.4114 1.4444 1.0356 1.1562 1.5298 1.1117 1.1177 1.5298 1.1177 1.1117 1.1059 1.1106 1.1105 1.1059 1.3678 1.1017 1.4716 1.4222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 13 14 14 16 5 5 5 11 11 18 5 5 5 12 12 20 1 1 1 9 9 23 2 2 2 10 10 25 6 6 15 3 3 6 13 13 16 4 4 7 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 13 14 14 16 27 27 11 18 19 18 19 19 12 20 21 20 21 21 9 23 24 23 24 24 10 25 26 25 26 26 15 22 22 6 7 7 16 17 17 7 15 15 112.0373 112.033 112.7698 123.5515 114.0961 122.3524 127.0133 116.0726 116.9141 108.0838 114.3888 107.8761 110.7381 109.3751 106.2582 108.0736 107.8883 114.3881 109.3779 110.7376 106.2554 107.6268 108.0587 108.5881 112.8384 111.7869 107.8088 107.627 108.5884 108.061 111.7878 112.8372 107.8064 121.3748 117.4878 121.1374 123.2438 122.9981 113.7581 122.0338 120.5563 117.4099 117.2576 129.2748 113.4676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 8 8 17 17 15 15 4 4 -1 -2 180.564 estimate D2E/DX2|estimate D2E/DX2 180.0013 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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 14 14 5 5 13 13 16 16 27 27 14 14 27 27 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 13 13 17 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 13 14 13 14 11 18 19 11 18 19 12 20 21 12 20 21 15 22 15 22 3 7 3 7 3 6 3 6 4 15 4 15 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 16 17 16 17 4 7 4 7 63.9447 -116.056 -63.9525 116.0469 74.7042 -49.1472 -167.1309 -157.7916 78.357 -39.6267 -74.7806 167.0499 49.0618 157.7129 39.5435 -78.4447 179.9976 -0.0026 -0.0017 179.9982 0.0039 -179.9957 -179.9967 0.0037 179.9974 -0.003 -0.0027 179.9969 179.9987 0.0004 -0.0013 -179.9996 173.8101 -67.063 54.6538 -60.1666 58.9603 -179.3229 56.6082 175.7351 -62.5481 -173.8465 -54.6892 67.0243 -56.6342 62.5231 -175.7633 60.1386 179.2959 -58.9905 -0.0014 179.9992 179.9988 -0.0006 -179.9961 0.002 0.0034 -179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42580 LenC2= 7448 LenP2D= 24195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.51D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00299 0.00376 0.00391 0.00529 0.01167 0.01188 0.01275 0.01345 0.01774 0.01876 0.02132 0.02220 0.03637 0.03993 0.04223 0.04333 0.04776 0.05274 0.05405 0.05572 0.05805 0.05969 0.06583 0.07138 0.09830 0.10604 0.12513 0.12902 0.14513 0.15565 0.15825 0.15936 0.16019 0.16087 0.18273 0.21414 0.22220 0.22388 0.23129 0.23604 0.24305 0.24729 0.24939 0.25343 0.25708 0.26925 0.27068 0.28742 0.29437 0.29996 0.30051 0.31850 0.32002 0.32342 0.32544 0.32593 0.32781 0.32997 0.33092 0.33500 0.33821 0.35000 0.35806 0.37597 0.39182 0.41952 0.42277 0.42612 0.43994 0.47227 0.50458 0.90508 1.01409 1.32441 RFO step: Lambda=-4.73718826D-08. 1 2 3 0.00126030 0.00000107 0.00000000 0.00000084 0.00000008 0.00000008 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 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 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 3.57451 3.57335 2.37237 2.37086 2.66561 2.79086 2.79612 2.62483 2.72133 2.64027 2.70666 1.94007 2.25932 2.91914 2.09066 2.08887 2.91842 2.09087 2.08763 2.07399 2.07520 2.07782 2.07269 2.61496 2.06380 2.79729 2.70281 2.05172 2.05646 2.14082 2.05627 2.10446 2.12244 2.25407 2.01357 2.01554 2.02617 1.90359 1.86030 1.89916 1.90167 1.86655 2.02040 1.87833 1.88740 1.89864 1.90612 1.86710 1.87340 1.84738 1.85230 1.98168 1.97790 1.92095 1.87553 1.83863 1.86225 1.96782 1.97883 1.93106 2.14972 1.99852 2.13495 2.14197 2.16101 1.98020 2.09122 2.10679 2.08517 2.10290 2.21158 1.96870 3.14399 3.14146 1.66910 -1.47901 -1.74276 1.39231 1.31540 -0.83680 -2.84626 -1.54192 2.58906 0.57961 -1.59520 2.56048 0.54913 1.26139 -0.86612 -2.87747 3.14098 0.00034 0.00597 -3.13466 0.00277 -3.13702 3.13759 -0.00220 3.14035 -0.00307 -0.00127 3.13849 -3.13910 0.00428 0.00252 -3.13728 3.09598 -1.15182 1.05669 -1.03270 1.00268 -3.07199 0.99659 3.03198 -1.04270 -3.13470 -1.11641 1.09502 -1.01805 1.00024 -3.07151 1.01407 3.03235 -1.03940 -0.00450 3.14007 3.13606 -0.00255 -3.14001 -0.00034 -0.00136 3.13831 0.00003 0.00003 -0.00008 -0.00009 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00004 0.00001 0.00000 -0.00005 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00009 0.00005 -0.00004 -0.00001 -0.00007 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00003 0.00005 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00005 -0.00002 0.00009 -0.00008 0.00009 -0.00003 -0.00002 0.00004 0.00003 0.00002 -0.00005 -0.00002 -0.00003 0.00001 -0.00007 -0.00001 0.00007 0.00002 -0.00004 -0.00006 0.00001 0.00005 -0.00001 0.00003 -0.00004 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00006 -0.00009 -0.00012 -0.00009 -0.00012 -0.00032 -0.00016 -0.00016 -0.00031 -0.00014 -0.00015 -0.00070 -0.00075 -0.00077 -0.00072 -0.00076 -0.00078 0.00000 0.00000 0.00003 0.00003 -0.00003 0.00003 -0.00006 0.00000 -0.00001 -0.00007 0.00003 -0.00003 -0.00001 0.00009 -0.00005 0.00005 0.00026 0.00025 0.00034 0.00013 0.00012 0.00020 0.00011 0.00009 0.00018 -0.00030 -0.00037 -0.00028 -0.00024 -0.00031 -0.00023 -0.00028 -0.00035 -0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00006 -0.00004 0.00014 0.00013 -0.00006 -0.00008 0.00002 0.00006 0.00010 0.00004 -0.00004 0.00009 0.00003 0.00000 -0.00001 -0.00009 0.00002 -0.00005 -0.00010 0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00011 0.00000 0.00009 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00010 0.00005 0.00001 0.00003 -0.00001 0.00013 -0.00016 0.00002 0.00002 0.00000 0.00000 -0.00012 -0.00003 0.00006 0.00006 0.00001 0.00005 -0.00013 0.00003 -0.00007 0.00004 0.00006 -0.00003 -0.00005 0.00008 0.00008 -0.00006 -0.00002 0.00005 0.00001 -0.00007 0.00004 0.00000 -0.00005 -0.00024 -0.00008 -0.00022 -0.00021 -0.00030 -0.00028 -0.00048 -0.00056 -0.00053 -0.00039 -0.00046 -0.00044 -0.00103 -0.00116 -0.00114 -0.00114 -0.00127 -0.00125 -0.00007 -0.00009 -0.00008 -0.00011 0.00010 0.00010 0.00011 0.00012 -0.00002 -0.00003 0.00000 0.00000 0.00021 -0.00010 0.00019 -0.00012 -0.00036 -0.00047 -0.00036 -0.00031 -0.00042 -0.00031 -0.00025 -0.00036 -0.00024 -0.00009 -0.00024 -0.00018 0.00010 -0.00006 0.00000 0.00012 -0.00004 0.00002 -0.00006 -0.00005 -0.00003 -0.00002 -0.00020 0.00013 -0.00021 0.00012 0.00023 0.00018 -0.00010 -0.00009 -0.00005 0.00005 0.00009 0.00005 -0.00002 0.00011 0.00004 0.00000 -0.00005 -0.00008 0.00001 -0.00004 -0.00009 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00013 -0.00003 0.00013 -0.00001 -0.00003 0.00004 -0.00003 0.00000 0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00010 0.00000 -0.00003 0.00017 -0.00014 0.00005 -0.00003 -0.00002 -0.00003 -0.00011 -0.00010 0.00005 0.00013 0.00003 0.00002 -0.00019 0.00003 -0.00002 0.00004 0.00010 -0.00007 -0.00002 0.00009 0.00009 -0.00008 0.00000 0.00009 -0.00001 -0.00007 0.00003 -0.00001 -0.00003 -0.00027 -0.00002 -0.00031 -0.00033 -0.00039 -0.00040 -0.00080 -0.00071 -0.00070 -0.00069 -0.00061 -0.00059 -0.00174 -0.00191 -0.00190 -0.00186 -0.00203 -0.00202 -0.00007 -0.00009 -0.00005 -0.00008 0.00007 0.00013 0.00005 0.00012 -0.00003 -0.00009 0.00004 -0.00003 0.00021 0.00000 0.00014 -0.00007 -0.00010 -0.00022 -0.00002 -0.00018 -0.00031 -0.00011 -0.00014 -0.00027 -0.00007 -0.00039 -0.00061 -0.00046 -0.00015 -0.00037 -0.00022 -0.00016 -0.00039 -0.00024 -0.00006 -0.00006 -0.00003 -0.00003 -0.00014 0.00008 -0.00014 0.00008 3.57474 3.57352 2.37227 2.37077 2.66556 2.79091 2.79621 2.62489 2.72131 2.64038 2.70669 1.94007 2.25927 2.91907 2.09067 2.08883 2.91833 2.09088 2.08759 2.07397 2.07519 2.07780 2.07269 2.61493 2.06379 2.79729 2.70284 2.05159 2.05643 2.14096 2.05625 2.10443 2.12248 2.25404 2.01357 2.01557 2.02614 1.90356 1.86030 1.89914 1.90177 1.86655 2.02038 1.87850 1.88726 1.89868 1.90609 1.86708 1.87337 1.84727 1.85220 1.98173 1.97803 1.92099 1.87555 1.83844 1.86229 1.96781 1.97887 1.93116 2.14965 1.99850 2.13504 2.14206 2.16092 1.98020 2.09131 2.10677 2.08510 2.10294 2.21158 1.96867 3.14372 3.14144 1.66878 -1.47934 -1.74315 1.39191 1.31460 -0.83752 -2.84696 -1.54261 2.58846 0.57902 -1.59693 2.55857 0.54722 1.25954 -0.86815 -2.87949 3.14091 0.00025 0.00592 -3.13474 0.00284 -3.13689 3.13765 -0.00208 3.14032 -0.00316 -0.00124 3.13847 -3.13889 0.00428 0.00267 -3.13735 3.09588 -1.15204 1.05666 -1.03288 1.00238 -3.07210 0.99645 3.03171 -1.04277 -3.13509 -1.11702 1.09456 -1.01820 0.99987 -3.07173 1.01390 3.03197 -1.03964 -0.00456 3.14001 3.13604 -0.00258 -3.14015 -0.00026 -0.00150 3.13839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000016 0.005579 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.390852e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 11 12 14 16 6 9 10 13 14 14 16 27 17 11 18 19 12 20 21 23 24 25 26 15 22 16 17 1.8916 1.8909 1.2554 1.2546 1.4106 1.4769 1.4796 1.389 1.4401 1.3972 1.4323 1.0266 1.1956 1.5447 1.1063 1.1054 1.5444 1.1064 1.1047 1.0975 1.0981 1.0995 1.0968 1.3838 1.0921 1.4803 1.4303 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 6 6 9 5 5 13 14 14 16 5 5 5 11 11 18 5 5 5 12 12 20 1 1 1 9 9 23 2 2 2 10 10 25 6 6 15 3 3 6 13 13 16 4 4 7 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 13 14 14 16 27 27 11 18 19 18 19 19 12 20 21 20 21 21 9 23 24 23 24 24 10 25 26 25 26 26 15 22 22 6 7 7 16 17 17 7 15 15 117.5548 117.8263 122.6601 117.8154 120.5768 121.6067 129.149 115.3692 115.4818 116.0911 109.0675 106.5876 108.814 108.9576 106.9452 115.7606 107.6203 108.14 108.7839 109.2127 106.9769 107.3379 105.8469 106.1293 113.542 113.3254 110.0626 107.4601 105.3457 106.6993 112.748 113.3788 110.6417 123.1697 114.5069 122.3235 122.726 123.8166 113.4573 119.8184 120.71 119.4714 120.4875 126.7144 112.798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 8 17 15 4 -1 180.1375 -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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 14 14 5 5 13 13 16 16 27 27 14 14 27 27 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 13 13 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 13 14 13 14 11 18 19 11 18 19 12 20 21 12 20 21 15 22 15 22 3 7 3 7 3 6 3 6 4 15 4 15 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 16 17 16 17 4 7 4 95.6322 -84.7411 -99.853 79.7737 75.3667 -47.9454 -163.0788 -88.3455 148.3424 33.209 -91.3981 146.7045 31.4627 72.2725 -49.625 -164.8667 179.9649 0.0197 0.3422 -179.603 0.1585 -179.7383 179.7709 -0.1259 179.9288 -0.1757 -0.073 179.8225 -179.8572 0.2453 0.1446 -179.7528 177.3866 -65.9945 60.5437 -59.1693 57.4496 -176.0122 57.1005 173.7194 -59.7424 -179.605 -63.9656 62.7403 -58.3298 57.3095 -175.9846 58.1017 173.741 -59.5531 -0.2578 179.9127 179.6832 -0.1463 -179.9093 -0.0195 -0.0777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.0278999999999 AuxInfo=1/0/N:11,12,9,10,17,13,15,16,14,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(10,11)/CRV:5.2,6.3,7.3,8.3,9.3,12.1,16.1,17.1/rA:27ClClO1O1NNNN1CCCCC3C3C3C3C2HHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1s9;s2s10;s6;s3s6s7;s13;s4s7s15;s8s15;s9;s9;s10;s10;s13;s11;s11;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.657991 0.000000 5.309140 5.308838 0.000000 7.741451 7.741426 4.567257 0.000000 4.027866 4.027818 2.715118 5.489733 0.000000 4.658123 4.658207 2.348241 4.075525 1.418397 0.000000 6.228211 6.228059 2.301712 2.265834 3.673001 2.405058 0.000000 7.856313 7.856960 6.672474 3.687923 5.933212 4.816572 4.852334 0.000000 2.681275 5.134931 3.747849 6.246959 1.503661 2.423497 4.608652 6.246298 0.000000 5.135042 2.681288 3.747739 6.246756 1.503654 2.423430 4.608464 6.246295 2.504419 0.000000 1.786949 6.312189 3.552252 6.334076 2.455505 3.022995 4.597179 6.901155 1.529840 3.785074 0.000000 6.311685 1.786959 3.551928 6.335023 2.455342 3.023551 4.597706 6.902749 3.784686 1.529841 4.785504 0.000000 5.204420 5.204774 3.605465 3.625150 2.478493 1.394516 2.777263 3.475405 3.074263 3.074241 3.843894 3.845006 0.000000 5.262386 5.262236 1.205343 3.596361 2.415512 1.460077 1.411393 5.467144 3.464221 3.464085 3.518398 3.518628 2.501127 0.000000 6.179457 6.179777 4.094051 2.421612 3.725264 2.408705 2.438218 2.578426 4.334954 4.334874 4.850467 4.851699 1.367841 2.888729 0.000000 6.723305 6.723361 3.648603 1.205350 4.291809 2.874998 1.444427 3.512418 5.071827 5.071663 5.257096 5.258055 2.484338 2.555962 1.471591 0.000000 7.040468 7.040978 5.516237 2.908068 4.901630 3.710617 3.740771 1.156249 5.323820 5.323782 5.933525 5.934989 2.423146 4.310902 1.422207 2.472895 0.000000 2.879910 5.621060 4.480874 6.125144 2.208478 2.690131 4.841154 5.550000 1.111697 2.975934 2.186486 4.398147 2.801152 3.932043 4.010246 4.987829 4.753884 0.000000 2.828027 4.960204 4.489289 7.306066 2.131201 3.353568 5.609819 7.132619 1.117698 2.584679 2.173518 3.885578 4.010260 4.376933 5.331179 6.116675 6.262154 1.783496 0.000000 4.960264 2.828319 4.489967 7.305798 2.131346 3.353488 5.609903 7.131754 2.584359 1.117684 3.886418 2.173546 4.009720 4.377223 5.330661 6.116430 6.261409 3.126435 2.168371 0.000000 5.621859 2.879654 4.480050 6.123868 2.208465 2.689475 4.839963 5.549444 2.976631 1.111699 4.398612 2.186481 2.800560 3.931090 4.009367 4.986659 4.753183 3.043575 3.128284 1.783454 0.000000 5.136529 5.137093 4.483219 4.561246 2.694735 2.139311 3.878205 3.483477 2.964362 2.964446 4.029385 4.030604 1.101703 3.477523 2.154811 3.490885 2.675426 2.399344 3.729006 3.728157 2.399344 0.000000 2.375144 6.808503 3.278810 5.493689 2.798383 2.816144 3.902532 6.326964 2.208315 4.265160 1.105872 5.163901 3.509468 3.076750 4.260378 4.503892 5.347343 2.561671 3.118016 4.610012 4.768779 3.902169 0.000000 2.385723 6.210708 3.221236 6.742807 2.683892 3.402650 4.769794 7.726089 2.198839 3.948305 1.110551 4.666535 4.494048 3.566530 5.483173 5.684202 6.692700 3.121511 2.553786 3.979736 4.776301 4.804504 1.790950 0.000000 6.209706 2.385730 3.222359 6.745103 2.683974 3.403968 4.771793 7.728202 3.947547 2.198844 4.666631 1.110542 4.495658 3.568130 5.485199 5.686396 6.694784 4.775572 3.977677 2.553666 3.121506 4.805791 5.102517 4.292900 0.000000 6.807773 2.375188 3.276889 5.494681 2.797853 2.816481 3.902437 6.329703 4.264774 2.208305 5.163219 1.105876 3.511154 3.076002 4.262218 4.504921 5.349775 4.768937 4.609313 3.118038 2.561837 3.904286 5.315929 5.101049 1.790919 0.000000 6.862951 6.862637 2.524296 2.469691 4.491863 3.341171 1.035633 5.636827 5.438862 5.438638 5.239320 5.239630 3.812896 2.085525 3.378495 2.124417 4.579688 5.761681 6.415039 6.415259 5.760403 4.913768 4.501393 5.258121 5.260078 4.500763 0.000000 0.3111836 0.2671753 0.1851573 -14.09010 -14.08085 -14.03086 -10.08195 -10.05647 -10.02449 -9.98837 -9.97910 -9.97909 -9.97417 -9.97415 -9.96549 -9.19149 -9.19147 -7.01707 -7.01705 -7.00335 -7.00333 -7.00304 -7.00302 -1.04995 -1.02553 -0.98789 -0.90043 -0.87333 -0.84672 -0.82163 -0.81189 -0.77835 -0.71545 -0.68323 -0.66916 -0.63122 -0.61396 -0.58417 -0.56221 -0.55543 -0.51553 -0.50207 -0.49429 -0.46444 -0.45921 -0.45394 -0.45179 -0.42197 -0.41326 -0.40804 -0.40068 -0.39607 -0.39271 -0.38714 -0.37781 -0.36829 -0.35870 -0.33451 -0.32886 -0.31739 -0.28622 -0.28179 -0.28112 -0.27447 -0.27293 -0.27253 -0.25468 -0.25263 -0.24549 -0.12547 -0.07328 -0.03064 -0.02674 -0.01689 -0.00497 0.01361 0.02303 0.05095 0.05734 0.06225 0.06826 0.07073 0.08024 0.09537 0.10046 0.10803 0.11326 0.13008 0.13112 0.13655 0.14494 0.14867 0.17014 0.18179 0.18251 0.18892 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71109 -100.71107 -18.79085 -18.78359 -14.13261 -14.09010 -14.08085 -14.03086 -10.08195 -10.05647 -10.02449 -9.98837 -9.97910 -9.97909 -9.97417 -9.97415 -9.96549 -9.19149 -9.19147 -7.01707 -7.01705 -7.00335 -7.00333 -7.00304 -7.00302 -1.04995 -1.02553 -0.98789 -0.90043 -0.87333 -0.84672 -0.82163 -0.81189 -0.77835 -0.71545 -0.68323 -0.66916 -0.63122 -0.61396 -0.58417 -0.56221 -0.55543 -0.51553 -0.50207 -0.49429 -0.46444 -0.45921 -0.45394 -0.45179 -0.42197 -0.41326 -0.40804 -0.40068 -0.39607 -0.39271 -0.38714 -0.37781 -0.36829 -0.35870 -0.33451 -0.32886 -0.31739 -0.28622 -0.28179 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5.014170 3.440084 6.368095 1.476860 2.469464 4.512024 6.638238 0.000000 5.073674 2.777246 3.369099 6.372797 1.479645 2.475405 4.488827 6.698420 2.594031 0.000000 1.891550 5.371380 3.096911 6.731958 2.563989 3.240555 4.667204 7.682328 1.544743 3.479525 0.000000 5.202896 1.890934 3.140279 7.008418 2.561379 3.386371 4.878793 7.958292 3.334224 1.544360 3.572792 0.000000 5.799602 5.936368 3.621787 3.658512 2.397413 1.389002 2.725976 3.537563 3.325272 3.366152 4.351037 4.552452 0.000000 5.220574 5.241130 1.255405 3.659732 2.475920 1.440065 1.397170 5.527173 3.307878 3.271687 3.444124 3.591573 2.469761 0.000000 6.823628 6.989363 4.157018 2.446572 3.694923 2.438722 2.426053 2.625845 4.569448 4.603805 5.397127 5.649223 1.383776 2.901620 0.000000 7.125054 7.259920 3.693164 1.254606 4.291699 2.882363 1.432301 3.594204 5.149502 5.155604 5.600588 5.858805 2.478530 2.555465 1.480263 0.000000 7.880269 8.085916 5.587057 2.943733 4.839131 3.739539 3.752869 1.195579 5.639918 5.691186 6.611112 6.879460 2.445812 4.331706 1.430268 2.513980 0.000000 2.914802 6.026460 4.007582 6.137306 2.114853 2.666382 4.580213 6.076384 1.106329 3.437310 2.170826 4.367386 3.120509 3.613749 4.257637 4.971650 5.163714 0.000000 2.896773 4.834292 4.338188 7.362710 2.082083 3.346490 5.529539 7.301712 1.105380 2.679299 2.171991 3.420641 4.088112 4.286895 5.415625 6.126436 6.379404 1.777269 0.000000 5.137955 2.908249 4.394193 7.284857 2.098739 3.314087 5.498203 7.156253 2.789181 1.106440 3.846790 2.170182 3.993723 4.288819 5.314151 6.053888 6.249464 3.585662 2.427896 0.000000 6.082845 2.912083 3.679805 5.978262 2.104186 2.566060 4.335701 6.184528 3.469227 1.104724 4.427849 2.174473 3.153847 3.354868 4.238206 4.823658 5.225948 4.136863 3.644026 1.777195 0.000000 5.868855 6.016861 4.458214 4.599601 2.513082 2.092967 3.815084 3.566057 3.307018 3.370920 4.609247 4.778866 1.092114 3.416454 2.173400 3.490279 2.715544 2.999407 3.825500 3.703035 3.178300 0.000000 2.432336 5.951328 2.611834 6.032061 2.935390 3.119082 4.004481 7.389019 2.223754 4.014731 1.097507 4.076270 4.211069 2.959177 5.027197 4.995800 6.288071 2.539746 3.111644 4.591805 4.808138 4.689293 0.000000 2.436803 4.696576 3.065039 7.267222 2.893564 3.702506 5.048149 8.425727 2.221602 3.357010 1.098148 2.993105 4.963511 3.731426 6.033520 6.136930 7.317232 3.111102 2.552785 3.732618 4.361263 5.252130 1.799263 0.000000 4.501375 2.425917 3.457236 7.685420 2.905774 3.920900 5.461579 8.661933 3.171917 2.215232 3.094069 1.099536 5.161343 4.096145 6.318130 6.519208 7.572520 4.274975 3.107453 2.527345 3.108484 5.343646 3.759544 2.296455 0.000000 5.550620 2.443479 2.432552 6.429554 2.904952 3.294180 4.250904 7.870092 3.782320 2.220893 3.778926 1.096823 4.531902 3.065463 5.427388 5.367317 6.741249 4.745274 4.137782 3.109850 2.554931 4.993922 3.996765 3.203623 1.806179 0.000000 6.793184 6.832900 2.538338 2.515256 4.515456 3.296368 1.026643 5.684418 5.263639 5.224478 5.167371 5.364448 3.752611 2.057964 3.352765 2.090631 4.582823 5.391334 6.295725 6.279342 5.094562 4.841401 4.387239 5.444116 5.903055 4.577977 0.000000 0.3914654 0.2134124 0.1691608 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= 195 195 195 195 196 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42580 LenC2= 7406 LenP2D= 23914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.63D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1637.05352783011 -1636.46474631958 0.588781510535 -1637.03661941482 -0.571873095241 -1637.39639914979 -0.359779734967 -1637.38704345618 0.009355693604 -1637.38308349086 0.003959965318 -1637.40707280326 -0.023989312395 -1637.40772136665 -0.000648563393 -1637.40773733156 -0.000015964911 -1637.40774023108 -0.000002899521 -1637.40786599761 -0.000125766531 -1637.40786615998 -0.000000162370 -1637.40786607186 0.000000088128 -1637.40786624019 -0.000000168336 -1637.40786626585 -0.000000025657 -1637.40786626688 -0.000000001030 -1637.40786626704 -0.000000000156 -1637.40786626705 -0.000000000010 -1637.40786626705 -0.000000000001 -1637.40786627 19 1.632254551118e+03 -6.668583246324e+03 1.994317844988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69001322e+00 -9.90437640e-03 -2.71910912e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012554009 -0.032689863 -0.013474365 -0.012847620 0.031659167 -0.015498399 -0.048393206 0.001183584 0.044798264 0.076216970 0.000907659 0.016127764 -0.010550844 -0.001059525 -0.030602633 0.012984065 0.000329180 0.007735276 -0.009218943 -0.000486839 -0.013868357 0.062088423 -0.001670014 -0.062815016 -0.007060706 0.004142826 0.007619377 -0.007001452 -0.003679603 0.007878066 0.008508435 0.020822947 0.019088675 0.008687136 -0.019489838 0.020343772 -0.017828808 0.000006402 0.003427649 0.047444792 -0.000886386 -0.036204015 0.013224645 -0.000039915 -0.002679410 -0.068576813 -0.000273538 0.002484180 -0.056472532 0.001454896 0.055084166 0.002173107 0.000565188 0.000649011 0.007572663 -0.000206496 0.005769528 0.007540934 0.000659025 0.005740528 0.002200841 -0.000508919 0.000664667 0.000110003 0.000177673 0.005747492 -0.001691098 0.001201784 -0.002625776 0.003223301 0.000885052 -0.007129104 0.003253821 -0.001308044 -0.007034392 -0.001669229 -0.001409574 -0.002546020 -0.001363877 -0.000286827 -0.008680927 0.076216970 0.022233496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1637.43282350775 -1637.43283669444 -0.000013186696 -1637.43283663848 0.000000055961 -1637.43283674513 -0.000000106645 -1637.43283675172 -0.000000006595 -1637.43283675766 -0.000000005939 -1637.43283675789 -0.000000000233 -1637.43283675795 -0.000000000054 -1637.43283675793 0.000000000020 -1637.43283676 9 1.631549466547e+03 -6.631335951622e+03 1.976117508171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.36585 0.11877 0.21227 0.53218 -0.32511 0.09740 -0.94901 -0.13173 -0.11209 -0.10914 0.00608 0.00110 0.01432 0.00329 0.00012 -0.00103 -0.02109 -0.00465 -0.01571 0.02149 -0.02169 0.00145 0.06083 0.01423 -0.02633 -0.00278 0.00443 -0.03588 -0.01939 -0.04179 0.02261 0.00085 -0.00184 -0.00470 -0.00097 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97408 1.01217 1.08252 0.92888 1.79797 1.78764 1.80170 0.22813 0.22890 0.22775 0.85769 0.72673 0.90586 0.88370 0.67904 0.96059 0.74383 1.22403 0.97406 1.01221 1.08252 0.92829 1.79943 1.78628 1.80160 0.22800 0.22901 0.22778 0.87633 0.70942 0.90444 0.91663 0.64990 0.95731 1.13252 0.85914 0.97244 0.87019 1.14089 1.05801 1.18230 0.30259 0.38618 0.33555 1.13256 0.85911 0.98047 0.85641 1.08159 1.01246 1.27209 0.24245 0.35853 0.39564 1.15916 0.83127 0.81200 0.69309 0.85468 0.93717 1.25866 0.07074 0.08632 0.40398 1.15920 0.83104 0.82790 0.70396 0.92086 1.17822 0.96846 0.06426 0.41636 0.07332 1.15920 0.83104 0.83159 0.73617 0.96112 1.14575 1.00847 0.02481 0.46419 0.23787 1.16049 0.82957 0.95803 0.77303 0.94051 0.82884 0.92000 0.17433 0.22268 0.18996 1.17436 0.81423 0.73725 0.60505 0.91687 0.81004 0.90073 0.15423 0.09785 0.10822 1.17437 0.81423 0.73758 0.60383 0.91178 0.80100 0.91172 0.13800 0.10839 0.12132 1.17449 0.81407 0.73934 0.76235 0.90128 0.75850 0.91893 0.22877 0.13118 0.12487 1.17449 0.81408 0.73851 0.76771 0.90771 0.73914 0.93441 0.20578 0.12261 0.16403 1.17446 0.81397 0.77237 0.49604 0.88968 0.74259 0.93677 0.01817 0.18850 0.16468 1.17446 0.81439 0.79591 0.12589 0.86647 0.78729 0.84904 0.05502 0.15204 0.13930 1.17420 0.81416 0.74583 0.40601 0.89663 0.88004 0.88767 -0.13448 0.24501 -0.11674 1.17452 0.81398 0.79099 0.24863 0.83956 0.75765 0.89460 0.07848 0.16129 0.13398 1.17454 0.81375 0.78209 0.31214 0.88224 0.79904 0.86186 0.17429 0.20063 0.19264 0.51126 0.23940 0.50955 0.24848 0.51027 0.24353 0.51023 0.24096 0.50581 0.18780 0.51044 0.20684 0.51186 0.21679 0.51279 0.22803 0.50755 0.18584 0.47807 0.14726 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O N N N N C C C C C C C C C H H H H H H H H H H -0.051210 -0.051092 -0.239808 -0.191310 -0.107070 -0.143567 -0.400204 0.002548 -0.318836 -0.322211 -0.553791 -0.568450 -0.197218 0.240200 0.201681 0.106320 -0.193231 0.249347 0.241971 0.246198 0.248811 0.306389 0.282717 0.271351 0.259184 0.306608 0.374673 0.00000 -1.43782485e+00 1.66394667e-02 -1.17049261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6546 0.0423 -0.2975 3.6669 -154.7498 -126.0947 -115.1681 1.7009 11.3503 -0.2048 -22.7456 5.9095 16.8361 1.7009 11.3503 -0.2048 -0.3920 3.0973 32.5191 106.1945 3.4005 39.5678 18.9914 1.9458 4.3357 -4.0501 -6087.0865 -2448.8340 -969.2193 92.0021 312.0805 54.0318 18.8920 272.6482 10.6945 -1426.9101 -1187.4750 -536.0448 -1.8655 55.0524 27.9568 0 -1637.4328368 5.905E-9 2.784E-5 -16.9108271,4.3935765,12.5172506,1.2645895,8.4386954,-0.1522567 C01 [X(C9H10Cl2N4O2)] -1.4378249 0.0166395 -0.1170493 @ -0.000012182 -0.000021938 -0.000000298 -0.000014833 0.000020057 -0.000014528 0.000068742 0.000000842 -0.000034288 -0.000081865 -0.000008339 -0.000036614 0.000003799 0.000009343 -0.000005852 -0.000028083 -0.000000010 0.000010539 0.000025926 0.000001458 0.000026622 -0.000029999 -0.000002326 0.000043036 -0.000018144 -0.000035359 0.000020470 -0.000017726 0.000019761 0.000015468 0.000037049 0.000044500 -0.000004826 0.000028612 -0.000034844 -0.000014214 0.000038608 -0.000002854 -0.000028239 -0.000111800 -0.000009567 0.000014345 -0.000034172 -0.000009639 0.000011504 0.000102789 0.000031501 0.000039383 0.000035292 0.000000360 -0.000037237 0.000008152 -0.000004287 0.000005231 0.000014807 -0.000003161 0.000002558 0.000009120 -0.000001400 -0.000005313 -0.000003809 -0.000002918 0.000000167 -0.000002643 -0.000005290 0.000004309 -0.000006705 -0.000003263 0.000000492 -0.000002862 -0.000010277 0.000000899 0.000006442 0.000017321 -0.000007815 -0.000010403 0.000004512 -0.000007102 -0.000004112 0.000005817 0.000001303 267.0278999999999 AuxInfo=1/0/N:11,12,9,10,17,13,15,16,14,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(10,11)/CRV:5.2,6.3,7.3,8.3,9.3,12.1,16.1,17.1/rA:27ClClO1O1NNNN1CCCCC3C3C3C3C2HHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1s9;s2s10;s6;s3s6s7;s13;s4s7s15;s8s15;s9;s9;s10;s10;s13;s11;s11;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000247034 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H10Cl2N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.0278999999999 0 1 AuxInfo=1/0/N:11,12,9,10,17,13,15,16,14,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(10,11)/CRV:5.2,6.3,7.3,8.3,9.3,12.1,16.1,17.1/rA:27ClClO1O1NNNN1CCCCC3C3C3C3C2HHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1s9;s2s10;s6;s3s6s7;s13;s4s7s15;s8s15;s9;s9;s10;s10;s13;s11;s11;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29457.inp" -scrdir="/scratch/" chk=000247034-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 000247034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000059 0.092878 0.033117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.699498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.2361453069 206 472 206 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.0278999999999 AuxInfo=1/0/N:11,12,9,10,17,13,15,16,14,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(10,11)/CRV:5.2,6.3,7.3,8.3,9.3,12.1,16.1,17.1/rA:27ClClO1O1NNNN1CCCCC3C3C3C3C2HHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1s9;s2s10;s6;s3s6s7;s13;s4s7s15;s8s15;s9;s9;s10;s10;s13;s11;s11;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.839087 0.000000 4.908656 4.836874 0.000000 8.200061 8.348144 4.673509 0.000000 4.172599 4.174421 2.840736 5.544480 0.000000 4.914873 4.981071 2.367398 4.134300 1.410582 0.000000 6.318669 6.387288 2.341041 2.334290 3.687184 2.372279 0.000000 8.843445 9.072967 6.782480 3.749541 5.891058 4.882051 4.907434 0.000000 2.775918 5.014169 3.440083 6.368095 1.476859 2.469463 4.512024 6.638238 0.000000 5.073674 2.777245 3.369099 6.372796 1.479645 2.475405 4.488828 6.698421 2.594031 0.000000 1.891550 5.371379 3.096910 6.731958 2.563989 3.240555 4.667204 7.682328 1.544744 3.479525 0.000000 5.202896 1.890934 3.140279 7.008418 2.561378 3.386371 4.878793 7.958292 3.334223 1.544360 3.572792 0.000000 5.799602 5.936367 3.621787 3.658512 2.397413 1.389002 2.725977 3.537564 3.325272 3.366152 4.351037 4.552452 0.000000 5.220573 5.241130 1.255405 3.659731 2.475921 1.440066 1.397171 5.527173 3.307878 3.271688 3.444124 3.591573 2.469762 0.000000 6.823628 6.989364 4.157018 2.446572 3.694924 2.438723 2.426054 2.625844 4.569448 4.603805 5.397127 5.649223 1.383777 2.901620 0.000000 7.125054 7.259920 3.693164 1.254605 4.291699 2.882364 1.432301 3.594204 5.149502 5.155605 5.600588 5.858805 2.478531 2.555465 1.480264 0.000000 7.880269 8.085916 5.587057 2.943733 4.839132 3.739540 3.752869 1.195579 5.639918 5.691186 6.611112 6.879460 2.445813 4.331706 1.430267 2.513981 0.000000 2.914802 6.026460 4.007582 6.137306 2.114853 2.666382 4.580214 6.076385 1.106328 3.437310 2.170827 4.367386 3.120508 3.613749 4.257637 4.971651 5.163714 0.000000 2.896773 4.834293 4.338187 7.362710 2.082083 3.346490 5.529540 7.301712 1.105381 2.679299 2.171991 3.420641 4.088111 4.286896 5.415625 6.126437 6.379404 1.777268 0.000000 5.137955 2.908248 4.394193 7.284857 2.098739 3.314087 5.498204 7.156254 2.789182 1.106441 3.846791 2.170182 3.993723 4.288820 5.314152 6.053889 6.249465 3.585661 2.427897 0.000000 6.082846 2.912083 3.679805 5.978261 2.104186 2.566060 4.335702 6.184528 3.469227 1.104725 4.427849 2.174472 3.153847 3.354869 4.238207 4.823659 5.225949 4.136863 3.644026 1.777195 0.000000 5.868856 6.016861 4.458214 4.599601 2.513083 2.092967 3.815085 3.566057 3.307019 3.370920 4.609248 4.778866 1.092114 3.416454 2.173400 3.490280 2.715544 2.999408 3.825500 3.703036 3.178300 0.000000 2.432335 5.951328 2.611834 6.032061 2.935390 3.119083 4.004482 7.389020 2.223754 4.014731 1.097507 4.076270 4.211070 2.959178 5.027197 4.995801 6.288072 2.539747 3.111645 4.591805 4.808139 4.689294 0.000000 2.436802 4.696576 3.065038 7.267222 2.893563 3.702505 5.048149 8.425726 2.221601 3.357010 1.098147 2.993105 4.963510 3.731426 6.033520 6.136930 7.317232 3.111101 2.552785 3.732618 4.361263 5.252130 1.799262 0.000000 4.501375 2.425916 3.457236 7.685420 2.905773 3.920900 5.461579 8.661933 3.171917 2.215231 3.094069 1.099536 5.161342 4.096145 6.318130 6.519208 7.572520 4.274975 3.107453 2.527345 3.108483 5.343646 3.759544 2.296455 0.000000 5.550620 2.443479 2.432552 6.429553 2.904952 3.294181 4.250905 7.870092 3.782319 2.220892 3.778925 1.096823 4.531902 3.065463 5.427389 5.367317 6.741249 4.745273 4.137782 3.109850 2.554931 4.993922 3.996765 3.203623 1.806179 0.000000 6.793183 6.832900 2.538338 2.515255 4.515456 3.296369 1.026643 5.684418 5.263639 5.224478 5.167371 5.364448 3.752612 2.057964 3.352766 2.090631 4.582823 5.391334 6.295725 6.279343 5.094562 4.841401 4.387240 5.444116 5.903055 4.577977 0.000000 C9H10Cl2N4O2 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 0 267.0278999999999 AuxInfo=1/0/N:11,12,9,10,17,13,15,16,14,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(10,11)/CRV:5.2,6.3,7.3,8.3,9.3,12.1,16.1,17.1/rA:27ClClO1O1NNNN1CCCCC3C3C3C3C2HHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1s9;s2s10;s6;s3s6s7;s13;s4s7s15;s8s15;s9;s9;s10;s10;s13;s11;s11;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3914654 0.2134124 0.1691608 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42580 LenC2= 7406 LenP2D= 23914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.63D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1637.07357012940 -1637.07432100284 -0.000750873435 -1637.31069221013 -0.236371207297 -1636.12894680059 1.181745409541 -1637.32017279893 -1.191225998341 -1637.42400004542 -0.103827246482 -1637.43178306077 -0.007783015351 -1637.43273864722 -0.000955586452 -1637.43281901593 -0.000080368713 -1637.43282372624 -0.000004710308 -1637.43286211248 -0.000038386243 -1637.43286041727 0.000001695215 -1637.43286263112 -0.000002213853 -1637.43286258633 0.000000044792 -1637.43286271672 -0.000000130396 -1637.43286272347 -0.000000006748 -1637.43286272370 -0.000000000228 -1637.43286272379 -0.000000000092 -1637.43286272379 0.000000000004 -1637.43286272 19 1.631549338599e+03 -6.631335667666e+03 1.976117321036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746178. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.14D-14 1.19D-09 XBig12= 5.06D+02 1.65D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.14D-14 1.19D-09 XBig12= 3.45D+02 3.57D+00. 81 vectors produced by pass 2 Test12= 1.14D-14 1.19D-09 XBig12= 1.45D+00 2.06D-01. 81 vectors produced by pass 3 Test12= 1.14D-14 1.19D-09 XBig12= 1.31D-03 5.40D-03. 69 vectors produced by pass 4 Test12= 1.14D-14 1.19D-09 XBig12= 4.82D-07 6.84D-05. 11 vectors produced by pass 5 Test12= 1.14D-14 1.19D-09 XBig12= 5.58D-11 6.43D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.19D-09 XBig12= 1.02D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 407 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.629 0.275 125.192 11.144 -1.260 127.246 421.017 1.015 191.274 29.600 -4.202 241.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1689.600S 2018-01-29T01:47:12.000+01:00 -100.70544 -100.70434 -18.80172 -18.78780 -14.14621 -14.09758 -14.08930 -14.04022 -10.09478 -10.06408 -10.02550 -9.99550 -9.98175 -9.98088 -9.97598 -9.97486 -9.97347 -9.18404 -9.18294 -7.00978 -7.00868 -6.99625 -6.99594 -6.99515 -6.99483 -1.04490 -1.00253 -0.98502 -0.91286 -0.86214 -0.85053 -0.79446 -0.79187 -0.77517 -0.71537 -0.68906 -0.68039 -0.64676 -0.61648 -0.60106 -0.56723 -0.55577 -0.51832 -0.50273 -0.50249 -0.46795 -0.45694 -0.45202 -0.44302 -0.42524 -0.42005 -0.40276 -0.40020 -0.39546 -0.38611 -0.38328 -0.36801 -0.36526 -0.35458 -0.33192 -0.32393 -0.32211 -0.29041 -0.28956 -0.27864 -0.27283 -0.27041 -0.26771 -0.25728 -0.25616 -0.23752 -0.13111 -0.09357 -0.05617 -0.04428 -0.03919 -0.03065 0.00217 0.03149 0.04724 0.05339 0.05854 0.07065 0.07407 0.08591 0.09017 0.09969 0.10221 0.11598 0.11685 0.12649 0.14109 0.15406 0.15957 0.16617 0.17294 0.18736 0.19809 0.19948 0.21141 0.21622 0.23288 0.24436 0.25317 0.25630 0.26197 0.26761 0.28048 0.28738 0.29087 0.29633 0.29856 0.31292 0.32050 0.34935 0.35077 0.35749 0.36549 0.37503 0.38179 0.39690 0.40118 0.42174 0.43642 0.44098 0.45191 0.46428 0.46680 0.49021 0.50923 0.55353 0.55567 0.56725 0.59436 0.60376 0.61377 0.62474 0.64381 0.65760 0.67485 0.69416 0.70457 0.70638 0.71687 0.71862 0.72690 0.77054 0.77519 0.78223 0.79097 0.80173 0.81797 0.83030 0.84978 0.85740 0.88274 0.88727 0.90858 0.92941 0.93767 0.95062 0.97073 0.99740 1.00803 1.02392 1.04072 1.05954 1.08005 1.09384 1.10220 1.11931 1.16062 1.23030 1.25393 1.31441 1.32757 1.36848 1.39083 1.46741 1.66316 1.72093 5.88815 5.88978 5.89039 5.89390 5.90598 5.91080 8.63714 8.67690 22.25086 22.33363 22.43137 22.47012 22.50335 22.55743 22.57162 22.59777 22.64699 31.37790 31.42181 31.45048 31.46288 41.51366 41.52346 217.50972 217.55596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O N N N N C C C C C C C C C H H H H H H H H H H -0.051213 -0.051103 -0.239791 -0.191305 -0.106977 -0.143637 -0.400311 0.002535 -0.318868 -0.322350 -0.553819 -0.568425 -0.197172 0.240318 0.201650 0.106344 -0.193202 0.249340 0.241958 0.246218 0.248836 0.306394 0.282708 0.271372 0.259189 0.306624 0.374686 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N N N N C C C C C C C C C -0.051213 -0.051103 -0.239791 -0.191305 -0.106977 -0.143637 -0.025625 0.002535 0.172429 0.172704 0.000261 -0.002611 0.109222 0.240318 0.201650 0.106344 -0.193202 0.00000 1.42921975e+00 3.24044566e-02 -1.93493747e-01 2.13629330e+02 2.75226228e-01 1.25192437e+02 1.11437082e+01 -1.25970198e+00 1.27246186e+02 -5.3830 -2.8447 -0.0006 0.0010 0.0010 5.4926 23.8567 34.5998 44.2269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7264 34.4391 44.2218 56.2825 68.5759 80.6130 99.2633 116.8376 126.8277 172.4735 197.3268 200.6898 205.9679 218.9807 287.9951 296.4980 350.3822 387.7314 396.0264 417.2839 451.6842 500.5598 517.8205 534.4859 629.5656 662.7927 679.5899 687.8315 698.5725 732.4394 743.8303 763.6058 772.6426 790.4512 797.2123 915.7577 931.3670 980.2154 1018.0365 1027.6702 1028.2784 1109.7472 1114.4386 1118.5828 1195.8527 1229.4797 1236.8409 1253.8652 1260.9926 1287.7030 1302.7610 1314.2159 1342.3886 1358.1132 1360.4428 1368.3481 1380.6369 1442.3530 1448.0690 1456.8660 1465.8910 1597.3137 1648.7939 1663.5605 2192.0034 3001.7601 3004.7406 3066.6054 3070.6816 3077.2988 3083.6416 3169.2825 3172.2729 3191.3315 3507.5525 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