Gaussian 09 GINC-KIMIK2063 CBGUSER 000058349 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 227.0037999999999 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:11.4,12.4,13.1,14.1/rA:32ClClO1O1N4N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12325.inp" -scrdir="/scratch/" chk=000058349.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000058349 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 13 14 5 6 7 9 11 8 10 12 8 15 16 17 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 1.7804 1.7805 1.3712 1.3776 1.5019 1.5019 1.5019 1.4826 1.5085 1.5086 1.5114 1.0939 1.096 1.0947 1.0876 1.5171 1.0955 1.0922 1.5172 1.0962 1.0959 1.0943 1.0928 1.092 1.0929 1.0941 1.0918 1.0913 1.094 1.0937 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 7 7 9 4 4 4 8 8 10 5 5 5 8 8 15 6 6 6 7 7 17 5 5 5 13 13 19 6 6 6 14 14 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 1 9 9 29 2 2 2 10 10 31 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 9 11 9 11 11 8 10 12 10 12 12 8 15 16 15 16 16 7 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 109.2659 109.257 109.2691 109.6811 109.6756 109.6763 110.0265 108.5338 108.5347 110.3714 110.3629 108.9624 110.9578 104.4237 106.7287 112.5767 112.6562 109.0199 110.9591 107.7061 105.484 113.7842 108.1396 110.4582 110.0826 107.6401 108.4093 112.6399 107.5476 110.4565 110.0746 106.6297 106.9565 111.2277 112.0446 109.6768 107.4235 108.6076 109.2092 110.6118 108.4237 112.4344 108.3562 107.4163 109.0548 110.7961 112.3968 108.6849 111.5667 104.9201 107.0918 112.7045 112.0874 108.0527 111.5546 107.3208 103.628 112.3776 112.9797 108.4684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 3 3 9 9 9 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 7 7 7 9 9 9 4 4 4 10 10 10 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 8 8 8 10 10 10 5 5 5 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 15 16 8 15 16 8 15 16 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 7 17 18 7 17 18 7 17 18 14 21 22 14 21 22 14 21 22 26 27 28 26 27 28 26 27 28 6 17 18 6 17 18 6 17 18 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 60.9911 -60.5433 -175.9269 -58.7489 179.7167 64.3331 -179.2574 59.2082 -56.1754 59.311 -177.5728 -58.0771 179.0565 -57.8274 61.6684 -60.4355 62.6806 -177.8237 71.1428 -169.189 -46.2516 -48.6067 71.0615 -166.0011 -169.118 -49.4498 73.4876 -58.9877 175.8684 57.8883 -178.7392 56.1169 -61.8632 60.7596 -64.3843 177.6356 -62.4279 58.3341 175.6213 58.2208 178.9828 -63.73 179.5575 -59.6804 57.6068 170.4927 -69.7625 47.8552 49.8486 169.5934 -72.789 -71.4933 48.2515 165.8692 -176.4719 -54.8221 68.2933 -59.8483 61.8015 -175.0831 63.9319 -174.4182 -51.3028 178.897 61.1553 -61.0068 58.7595 -58.9822 178.8557 -63.1812 179.0771 56.915 178.9004 58.3159 -64.8249 60.9422 -59.6422 177.217 -62.2194 177.1962 54.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 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= 8256 NPrTT= 39686 LenC2= 7356 LenP2D= 23606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.06D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00234 0.00315 0.00329 0.00345 0.00442 0.00500 0.00585 0.01028 0.03709 0.03909 0.04110 0.04153 0.04514 0.04762 0.04971 0.05097 0.05229 0.05343 0.05453 0.05723 0.05831 0.05986 0.06107 0.06123 0.06180 0.06231 0.06709 0.07247 0.07683 0.07734 0.07882 0.08216 0.08334 0.09002 0.11187 0.11862 0.11985 0.12447 0.15031 0.15637 0.15862 0.15945 0.16029 0.16070 0.16097 0.16131 0.16320 0.16908 0.18288 0.18598 0.19019 0.19950 0.21954 0.22255 0.22423 0.22931 0.24279 0.25380 0.27153 0.27958 0.30635 0.30756 0.31438 0.31764 0.32297 0.32696 0.33715 0.33951 0.34098 0.34167 0.34209 0.34268 0.34340 0.34373 0.34410 0.34468 0.34559 0.34602 0.34635 0.34742 0.34763 0.34964 0.35382 0.35795 0.36389 0.37553 0.45077 0.49537 0.51963 RFO step: Lambda=-1.59700159D-07. 1 2 3 0.00159153 0.00000146 0.00000000 0.00000076 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.57975 3.58703 2.71755 2.71315 2.93891 2.91160 2.87408 3.01163 2.89242 2.88050 2.86841 2.11059 2.08628 2.08616 2.08040 2.89097 2.08897 2.08311 2.89427 2.08217 2.08986 2.07603 2.08790 2.07755 2.08954 2.07741 2.08524 2.07566 2.06936 2.06799 2.07578 1.95019 1.88868 1.90652 1.90442 1.87989 1.93463 1.94262 1.88833 1.90962 1.89987 1.90688 1.91636 1.96121 1.91272 1.88361 1.82494 1.97201 1.90823 1.89812 1.87391 1.85043 1.94296 1.94739 1.94652 1.92801 1.90763 1.85909 1.95203 1.90931 1.90532 1.92076 1.86607 1.90747 1.91125 1.95169 1.90455 1.85970 1.93561 1.89091 1.93187 1.90760 1.93607 1.92502 1.85238 1.87209 1.94449 1.90565 1.96229 1.86579 1.84066 1.87569 1.99126 1.94289 1.93936 1.86501 1.87041 1.84385 1.95094 1.99081 1.93413 0.56258 -1.45830 2.74837 -1.52525 2.73705 0.66054 2.65656 0.63568 -1.44084 0.72415 2.87907 -1.34776 2.84963 -1.27862 0.77772 -1.36612 0.78880 2.84515 0.96830 3.07199 -1.08246 -1.15309 0.95060 3.07934 3.04786 -1.13164 0.99710 -0.48142 -2.58572 1.61478 -2.56121 1.61767 -0.46501 1.62937 -0.47493 -2.55761 -0.68619 1.38818 -2.83578 1.42720 -2.78162 -0.72240 -2.76928 -0.69491 1.36431 -2.89670 -0.78821 1.31294 1.25572 -2.91898 -0.81783 -0.82670 1.28178 -2.90025 -1.90198 0.15917 2.34620 0.17119 2.23234 -1.86381 2.24464 -1.97740 0.20963 3.14087 1.11327 -1.09871 1.01188 -1.01573 3.05547 -1.10124 -3.12884 0.94236 -3.04559 1.19647 -1.01482 1.19113 -0.85000 -3.06129 -0.92211 -2.96324 1.10866 0.00000 0.00006 -0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00016 -0.00006 -0.00005 -0.00003 -0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00003 -0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00015 0.00014 -0.00012 0.00012 0.00008 -0.00010 -0.00005 0.00036 -0.00018 0.00010 -0.00006 0.00013 -0.00003 -0.00004 0.00006 0.00002 0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00005 0.00002 -0.00001 -0.00002 -0.00005 -0.00001 0.00010 -0.00010 0.00001 -0.00001 -0.00005 0.00005 0.00010 -0.00022 -0.00009 0.00002 -0.00010 0.00029 -0.00019 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-0.00018 -0.00028 0.00109 0.00118 0.00106 0.00117 0.00126 0.00114 0.00104 0.00114 0.00101 0.00002 0.00019 -0.00005 -0.00002 0.00012 -0.00002 0.00008 0.00069 -0.00016 -0.00019 -0.00017 0.00005 -0.00007 0.00003 0.00005 -0.00002 0.00001 0.00000 0.00004 0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00006 0.00007 -0.00008 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00006 -0.00010 0.00004 0.00006 -0.00002 -0.00008 0.00003 0.00004 0.00012 -0.00015 0.00004 0.00004 -0.00027 0.00021 -0.00015 0.00002 0.00012 -0.00009 -0.00008 -0.00018 0.00011 0.00019 0.00002 -0.00005 0.00011 -0.00008 0.00004 -0.00003 0.00001 0.00011 0.00025 0.00010 -0.00001 -0.00022 -0.00020 -0.00001 0.00002 -0.00013 0.00003 0.00007 0.00002 -0.00012 0.00023 -0.00003 -0.00001 0.00023 -0.00030 -0.00005 0.00003 -0.00005 0.00003 0.00002 0.00000 -0.00012 -0.00010 0.00012 0.00022 -0.00003 -0.00010 -0.00012 0.00020 0.00008 -0.00013 0.00020 0.00008 -0.00016 0.00016 0.00005 -0.00017 -0.00007 -0.00005 -0.00009 0.00000 0.00003 0.00000 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0.00199 0.00215 0.00201 3.57992 3.58736 2.71738 2.71325 2.93910 2.91148 2.87411 3.01268 2.89208 2.88041 2.86818 2.11077 2.08618 2.08614 2.08050 2.89097 2.08899 2.08310 2.89427 2.08219 2.08985 2.07603 2.08793 2.07755 2.08954 2.07743 2.08518 2.07566 2.06935 2.06792 2.07578 1.95035 1.88853 1.90644 1.90446 1.87989 1.93465 1.94265 1.88814 1.90958 1.90002 1.90664 1.91669 1.96106 1.91235 1.88385 1.82455 1.97222 1.90865 1.89800 1.87385 1.85024 1.94294 1.94786 1.94640 1.92798 1.90783 1.85906 1.95197 1.90924 1.90532 1.92078 1.86627 1.90759 1.91130 1.95146 1.90442 1.85970 1.93562 1.89088 1.93185 1.90767 1.93604 1.92497 1.85266 1.87188 1.94440 1.90597 1.96202 1.86570 1.84067 1.87559 1.99130 1.94297 1.93941 1.86492 1.87017 1.84393 1.95127 1.99076 1.93406 0.56206 -1.45803 2.74820 -1.52571 2.73738 0.66042 2.65604 0.63596 -1.44100 0.72453 2.87950 -1.34726 2.85015 -1.27807 0.77836 -1.36556 0.78941 2.84583 0.96856 3.07223 -1.08227 -1.15299 0.95068 3.07937 3.04790 -1.13162 0.99707 -0.47960 -2.58378 1.61699 -2.55926 1.61975 -0.46267 1.63098 -0.47319 -2.55560 -0.68792 1.38663 -2.83732 1.42546 -2.78317 -0.72394 -2.77103 -0.69648 1.36276 -2.89741 -0.78888 1.31200 1.25516 -2.91950 -0.81861 -0.82749 1.28104 -2.90126 -1.90161 0.15938 2.34659 0.17081 2.23180 -1.86417 2.24464 -1.97756 0.20966 3.14056 1.11298 -1.09916 1.01137 -1.01621 3.05484 -1.10165 -3.12923 0.94182 -3.04360 1.19862 -1.01282 1.19283 -0.84814 -3.05957 -0.92012 -2.96109 1.11066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000021 0.005580 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.306485e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 13 14 5 6 7 9 11 8 10 12 8 15 16 17 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 1.8943 1.8982 1.4381 1.4357 1.5552 1.5408 1.5209 1.5937 1.5306 1.5243 1.5179 1.1169 1.104 1.1039 1.1009 1.5298 1.1054 1.1023 1.5316 1.1018 1.1059 1.0986 1.1049 1.0994 1.1057 1.0993 1.1035 1.0984 1.0951 1.0943 1.0985 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 7 7 9 4 4 4 8 8 10 5 5 5 8 8 15 6 6 6 7 7 17 5 5 5 13 13 19 6 6 6 14 14 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 1 9 9 29 2 2 2 10 10 31 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 9 11 9 11 11 8 10 12 10 12 12 8 15 16 15 16 16 7 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 111.7374 108.2136 109.2358 109.1153 107.7096 110.8459 111.304 108.1934 109.4133 108.8547 109.2564 109.7995 112.369 109.5905 107.9227 104.5613 112.9877 109.3332 108.7542 107.3673 106.0216 111.3234 111.5771 111.5274 110.4667 109.2993 106.5182 111.843 109.3954 109.167 110.0516 106.918 109.29 109.5066 111.8234 109.1227 106.5532 110.902 108.3412 110.6878 109.2975 110.9289 110.2956 106.1335 107.2628 111.4109 109.1858 112.4308 106.9017 105.4622 107.4693 114.0909 111.3194 111.1173 106.8574 107.1664 105.6446 111.7806 114.0651 110.8174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3 3 3 9 9 9 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 7 7 7 9 9 9 4 4 4 10 10 10 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 8 8 8 10 10 10 5 5 5 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 15 16 8 15 16 8 15 16 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 7 17 18 7 17 18 7 17 18 14 21 22 14 21 22 14 21 22 26 27 28 26 27 28 26 27 28 6 17 18 6 17 18 6 17 18 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32.2335 -83.5545 157.4701 -87.3906 156.8214 37.846 152.2096 36.4216 -82.5538 41.4905 164.9587 -77.2212 163.272 -73.2598 44.5603 -78.2731 45.1951 163.0152 55.4796 176.0118 -62.0203 -66.0669 54.4653 176.4332 174.6297 -64.8381 57.1298 -27.5833 -148.1509 92.5203 -146.7466 92.6858 -26.6429 93.3562 -27.2114 -146.5401 -39.3158 79.5369 -162.4785 81.7723 -159.3751 -41.3905 -158.6678 -39.8152 78.1694 -165.9687 -45.1613 75.2257 71.9474 -167.2453 -46.8582 -47.3667 73.4407 -166.1723 -108.9757 9.1195 134.4272 9.8085 127.9037 -106.7886 128.6083 -113.2965 12.0112 179.9588 63.7856 -62.9517 57.9764 -58.1969 175.0658 -63.0962 -179.2694 53.9933 -174.4993 68.5526 -58.1449 68.2465 -48.7017 -175.3992 -52.8329 -169.7811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.0037999999999 AuxInfo=1/0/N:11,12,13,14,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:11.4,12.4,13.1,14.1/rA:32ClClO1O1N4N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.884562 0.000000 4.479924 6.973106 0.000000 6.979758 4.478208 4.980369 0.000000 4.077163 6.816103 1.371218 4.235516 0.000000 6.764937 4.083294 4.184739 1.377578 3.796104 0.000000 5.185257 6.001661 2.344096 2.830112 1.501852 2.466834 0.000000 5.401722 4.552381 2.849578 2.344033 2.482670 1.482551 1.511391 0.000000 2.730814 6.497137 2.344015 4.568433 1.501910 4.285241 2.455733 2.900798 0.000000 7.339928 2.730784 5.124576 2.344034 4.938070 1.508528 3.804829 2.455741 5.169096 0.000000 4.537972 8.222117 2.344167 5.128642 1.501882 4.922002 2.455627 3.804811 2.455686 6.223227 0.000000 7.800542 5.184817 4.435376 2.344136 4.268516 1.508635 2.921506 2.455703 5.166469 2.455745 5.163816 0.000000 1.780401 7.657943 2.819460 6.083920 2.474330 5.730962 3.801790 4.290153 1.517148 6.536557 2.904369 6.524785 0.000000 6.707402 1.780505 5.505085 2.846182 5.179897 2.479699 4.275098 2.890554 4.961554 1.517241 6.529857 3.805374 6.263354 0.000000 6.073752 6.621554 2.531327 3.222346 2.066536 2.755347 1.093881 2.179526 3.364163 4.161734 2.605143 2.598798 4.537636 4.942793 0.000000 5.281915 6.255876 3.261836 2.588710 2.098668 2.789226 1.096014 2.182137 2.685658 4.171541 2.616380 3.380916 4.077686 4.477295 1.783048 0.000000 5.557712 4.589735 2.556011 3.269053 2.748105 2.093695 2.194818 1.094714 3.238759 2.630884 4.154453 2.700051 4.391778 3.181908 2.588023 3.111948 0.000000 4.785699 4.123228 3.318148 2.523895 2.767964 2.059561 2.119135 1.087608 2.586024 2.642245 4.120897 3.367715 3.993162 2.454088 3.053093 2.438631 1.792649 0.000000 2.958455 6.614555 3.269914 4.325260 2.110212 4.383283 2.644150 3.214200 1.095482 5.336786 2.684817 5.364128 2.186631 5.018711 3.619929 2.405724 3.845004 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0.000000 5.226146 5.372190 2.315563 3.357221 2.551742 2.192911 2.177467 1.103949 3.079557 3.032693 3.978843 2.523729 3.953836 4.013316 2.903885 2.905507 0.000000 6.100132 4.135448 3.788254 2.980896 3.391311 2.172624 2.178313 1.100899 3.811221 2.490051 4.624930 3.390020 5.088802 2.764238 2.776973 2.363576 1.822802 0.000000 2.928317 8.335779 3.354997 5.531074 2.172955 5.279706 2.863340 3.905348 1.105434 6.427761 2.647287 5.774485 2.195633 6.765550 3.703074 2.503316 3.931495 4.258348 0.000000 2.940547 7.278801 2.766061 5.097066 2.134211 4.404141 2.578582 2.879985 1.102333 5.345012 3.427572 4.840360 2.162311 5.900059 3.669290 2.548353 2.559320 3.172776 1.799245 0.000000 9.040752 2.997086 5.326772 2.781575 5.653466 2.130330 4.620158 3.458455 6.678878 1.101835 6.561173 2.539868 7.651485 2.164897 4.385849 5.320919 3.820920 3.565662 7.332650 6.263117 0.000000 7.856716 2.883818 4.851491 3.340754 5.082068 2.164286 4.069194 2.610520 5.744242 1.105907 6.294475 2.889916 6.728900 2.197292 4.278955 4.608715 2.783640 2.387397 6.420082 5.091830 1.798730 0.000000 5.823196 8.072582 2.580175 3.786807 2.114733 4.136879 2.712957 3.877743 3.446202 5.655915 1.098588 4.103661 4.068632 6.208119 2.346140 3.351462 4.146138 4.799582 3.686642 4.225121 6.123829 6.157364 0.000000 5.070359 8.409731 3.378123 4.572647 2.175525 4.919883 2.680685 4.169301 2.818344 6.318253 1.104871 5.316301 3.702776 6.578211 2.694020 2.678262 4.550158 4.806764 2.498951 3.694707 7.019821 6.717284 1.812524 0.000000 4.450239 9.251791 2.661129 5.306535 2.138719 5.345974 3.441678 4.632831 2.713698 6.832190 1.099393 5.246294 2.811322 7.454219 3.609974 3.827215 4.605496 5.493141 2.871670 3.755677 7.415641 7.103607 1.792718 1.815819 0.000000 7.284775 5.270062 3.369482 3.364890 4.259698 2.171495 3.952427 2.879871 5.238831 2.648256 5.291981 1.105736 5.781484 4.147154 4.026093 4.936317 2.500665 3.590075 6.155877 4.947647 2.633857 2.629603 4.951780 6.079298 5.851638 0.000000 8.316382 5.347380 3.951026 2.500878 4.613765 2.112641 4.121619 3.467814 5.936501 2.799363 5.204251 1.099319 6.625504 3.996426 3.687418 5.134303 3.599626 4.229175 6.687198 5.882741 2.434811 3.422218 4.533163 5.909337 5.884190 1.821713 0.000000 6.570779 6.185007 2.131287 2.764120 2.978825 2.130587 2.962583 2.618694 4.276235 3.427735 3.684666 1.103464 4.828894 4.623535 2.834003 4.063475 2.469860 3.660453 5.107143 4.355261 3.611694 3.760391 3.210394 4.540900 4.241682 1.800622 1.830810 0.000000 2.429892 9.932878 3.060347 6.670486 2.854001 6.265666 4.339156 5.163881 2.217806 7.579049 2.960007 6.113895 1.098392 8.332951 4.993537 4.569504 4.744368 5.878129 2.585237 3.109203 8.266755 7.520757 3.839691 3.490057 2.250965 6.355044 6.985406 5.165776 0.000000 2.456231 8.996831 2.421846 6.275374 2.805305 5.508515 4.107737 4.386814 2.181215 6.636447 3.674427 5.228534 1.095061 7.584174 4.928179 4.531109 3.646879 5.079067 3.106651 2.477346 7.295374 6.373297 4.364678 4.406826 3.335817 5.184647 6.211233 4.426491 1.808953 0.000000 9.471453 2.454956 6.164602 2.462959 5.906526 2.845180 4.472695 3.810406 6.891123 2.187949 6.558988 4.067116 8.187828 1.094332 4.022314 4.761898 4.699481 3.546845 7.197896 6.544993 2.456384 3.107543 6.173428 6.632613 7.599434 4.599912 3.993074 4.838235 8.743421 8.155299 0.000000 8.246407 2.436027 5.665590 2.929806 5.215501 2.796888 3.719866 2.949861 5.852295 2.219100 6.117517 4.272729 7.223118 1.098455 3.706294 3.735325 3.849526 2.237316 6.097865 5.320808 3.109936 2.618555 6.038087 6.106874 7.135226 4.626015 4.648214 4.894124 7.917167 7.264070 1.805154 0.000000 0.9487846 0.1751040 0.1611606 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 39686 LenC2= 7273 LenP2D= 23267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.40D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1494.21996641281 -1493.26489623806 0.955070174748 -1494.11361122343 -0.848714985362 -1494.57020974663 -0.456598523207 -1494.60563637143 -0.035426624792 -1494.61089243449 -0.005256063064 -1494.61492515739 -0.004032722902 -1494.61547188021 -0.000546722822 -1494.61549103404 -0.000019153823 -1494.61550056798 -0.000009533946 -1494.61556817268 -0.000067604693 -1494.61556841273 -0.000000240056 -1494.61556837669 0.000000036041 -1494.61556849615 -0.000000119462 -1494.61556849927 -0.000000003118 -1494.61556849945 -0.000000000177 -1494.61556849948 -0.000000000035 -1494.61556849950 -0.000000000015 -1494.61556850 18 1.490465061415e+03 -5.920653055800e+03 1.739068080926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.20468243e-01 1.18909521e+00 -2.47289498e-03 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003404614 -0.038993561 -0.013882936 0.032989090 -0.022303913 0.014223400 -0.001960478 0.002373720 0.051974773 0.001858867 0.000502500 -0.048620269 -0.002759130 -0.002007812 -0.002722489 0.010058654 0.015641473 0.000449291 -0.001736426 0.011274264 -0.011634056 -0.010454958 -0.006478358 0.006554482 -0.007473169 -0.013686055 -0.007222138 0.002887064 -0.004220009 0.010696863 0.001219027 0.009317204 -0.010012346 0.006307335 0.001205204 0.010758621 -0.007491548 0.025906028 0.011791697 -0.020798788 0.005977054 -0.012390508 0.000515370 0.002844139 0.002792614 0.010442372 -0.000873271 -0.006022616 -0.010820286 0.000808159 0.006327932 0.001127573 -0.005612533 -0.001583428 -0.001100743 -0.006047171 -0.007724875 0.003887968 -0.000709854 0.001530831 0.001657333 0.000497550 -0.002732769 0.003830098 -0.005081837 0.008631685 0.000731530 0.003468333 0.000798688 -0.005689084 0.003303423 -0.009231873 -0.000849912 -0.001884557 0.001825691 -0.001003854 0.006925251 0.009037248 0.003177432 0.001046377 -0.001141731 -0.001798269 0.000156566 -0.001978182 -0.002717512 0.004826125 -0.002207676 0.005728294 0.003717577 0.003065202 0.000213768 0.007066489 -0.003357158 -0.006573004 0.001041497 0.002006033 0.051974773 0.011539171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1494.65368070113 -1494.65369099872 -0.000010297596 -1494.65369088655 0.000000112173 -1494.65369107297 -0.000000186423 -1494.65369108241 -0.000000009434 -1494.65369108451 -0.000000002099 -1494.65369108460 -0.000000000099 -1494.65369108459 0.000000000016 -1494.65369108462 -0.000000000027 -1494.65369108 9 1.489255336697e+03 -5.862702973225e+03 1.711316543922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22404 0.97400 1.01230 1.08133 0.92932 1.79556 1.78897 1.80282 0.22836 0.22884 0.22783 0.82631 0.74316 0.91856 0.85060 0.70516 0.98547 0.74383 1.22404 0.97396 1.01237 1.08016 0.93019 1.78959 1.79624 1.80158 0.22887 0.22836 0.22790 0.74999 0.83459 0.90280 0.72769 0.85856 0.96521 1.13277 0.85905 0.96763 0.98827 1.26261 1.20887 0.80444 0.49967 0.48461 0.24079 1.13278 0.85902 0.97015 0.98250 1.26577 1.13295 0.87276 0.51220 0.44466 0.27513 1.15962 0.83065 0.84887 0.75795 0.98831 0.97932 0.95306 0.19257 0.15016 0.12218 1.15965 0.83063 0.85062 0.75728 0.97655 0.97545 0.95972 0.18778 0.15418 0.12769 1.17435 0.81404 0.73521 0.64494 0.78330 0.96563 0.87721 0.06165 0.22550 0.11998 1.17438 0.81409 0.73683 0.63750 0.81834 0.84103 0.95436 0.07101 0.12196 0.18373 1.17441 0.81407 0.74224 0.59875 0.85678 0.82050 0.93282 0.05809 0.12252 0.15456 1.17440 0.81409 0.74355 0.59443 0.79767 0.90955 0.90570 0.09193 0.14656 0.11716 1.17433 0.81416 0.74353 0.67997 0.93883 0.84552 0.88044 0.20481 0.14733 0.14315 1.17433 0.81415 0.74251 0.69885 1.00347 0.85329 0.80912 0.25302 0.15893 0.10189 1.17446 0.81408 0.73520 0.77830 0.84285 0.77667 0.96386 0.15283 0.13836 0.22476 1.17448 0.81407 0.73766 0.76915 0.77945 0.88691 0.91048 0.16460 0.21968 0.13083 0.48443 0.19500 0.51355 0.26015 0.50162 0.22383 0.51577 0.26017 0.51080 0.25923 0.51254 0.22535 0.51183 0.22585 0.51109 0.25307 0.50754 0.21171 0.51008 0.27471 0.51112 0.24819 0.51089 0.28465 0.50910 0.23893 0.49509 0.19109 0.51197 0.22526 0.50298 0.18207 0.50431 0.17884 0.51224 0.22853 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.066459 -0.075948 -0.448709 -0.447915 0.017303 0.020443 -0.401814 -0.353213 -0.274738 -0.295039 -0.572077 -0.609565 -0.601363 -0.587328 0.320572 0.226299 0.274553 0.224056 0.229968 0.262109 0.262320 0.235841 0.280757 0.215214 0.240687 0.204463 0.251969 0.313813 0.262773 0.314948 0.316852 0.259230 0.00000 -7.92925164e-01 -1.04624631e-01 -3.35685629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0154 -0.2659 -0.8532 2.2047 -120.6428 -107.1699 -100.7582 -4.1097 16.0948 1.8140 -11.1191 2.3537 8.7654 -4.1097 16.0948 1.8140 -39.0601 31.6105 -20.2020 -8.6654 85.5038 -14.0659 1.7698 5.8931 -7.5855 6.3338 -7270.8565 -1044.4429 -585.2012 4.8222 521.4404 23.7712 35.7194 367.1318 37.7158 -1352.8513 -1190.9320 -281.4982 34.6043 167.7385 0.4099 0 -1494.6536911 3.844E-9 4.051E-5 -8.2667957,1.7499313,6.5168644,-3.0554826,11.9660569,1.3486278 C01 [X(C8H18Cl2N2O2)] -0.7929252 -0.1046246 -0.3356856 @ 0.000002312 0.000009223 0.000000421 0.000048956 -0.000037867 0.000031446 -0.000019333 0.000001919 -0.000005143 0.000002122 0.000000421 -0.000035744 0.000068913 -0.000034354 -0.000011366 0.000172526 0.000062161 0.000119171 -0.000020434 -0.000065830 -0.000004897 -0.000186763 -0.000015115 -0.000064222 -0.000017111 0.000023950 0.000004940 -0.000094769 0.000056889 -0.000018490 -0.000038890 0.000048668 -0.000004582 -0.000033924 -0.000116442 -0.000014027 0.000009921 0.000007790 -0.000015590 -0.000053956 0.000022251 -0.000018097 -0.000012744 -0.000006233 0.000036631 0.000033015 0.000017268 0.000008312 0.000004873 -0.000004117 0.000006375 0.000032340 -0.000025671 0.000001890 -0.000006733 -0.000007562 -0.000001699 -0.000002593 0.000011488 0.000003002 0.000022840 -0.000020028 0.000015271 0.000032143 -0.000003257 0.000004336 0.000007918 -0.000000928 -0.000000160 -0.000002741 0.000002817 -0.000009556 0.000011127 -0.000002733 0.000001905 0.000015262 0.000001694 -0.000025539 -0.000014015 0.000036480 0.000011672 0.000050858 0.000037141 -0.000007323 0.000004548 0.000018408 0.000000794 -0.000006939 0.000004010 0.000006979 0.000006642 -0.000037185 -0.000007779 -0.000015371 0.000014744 -0.000008932 227.0037999999999 AuxInfo=1/0/N:11,12,13,14,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:11.4,12.4,13.1,14.1/rA:32ClClO1O1N4N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000058349 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H18Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.0037999999999 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:11.4,12.4,13.1,14.1/rA:32ClClO1O1N4N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18089.inp" -scrdir="/scratch/" chk=000058349-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 000058349 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000299 0.000084 0.088421 0.030142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.566868e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.4773552044 192 432 192 65 65 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.0037999999999 AuxInfo=1/0/N:11,12,13,14,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:11.4,12.4,13.1,14.1/rA:32ClClO1O1N4N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.162160 0.000000 4.517328 7.394308 0.000000 7.838797 4.521174 4.040930 0.000000 4.178796 7.280278 1.438068 3.851042 0.000000 7.184459 4.166870 3.436467 1.435739 3.554252 0.000000 5.255904 5.902810 2.478563 2.687811 1.555202 2.529691 0.000000 5.754734 4.782028 2.772588 2.502760 2.553317 1.593687 1.517895 0.000000 2.759338 7.936527 2.413928 5.134744 1.540755 4.662640 2.522289 3.295386 0.000000 8.194527 2.763139 4.792554 2.403403 4.929202 1.530600 3.779346 2.541493 5.828891 0.000000 4.827541 8.277527 2.412949 4.309690 1.520900 4.463841 2.484111 3.795303 2.520882 5.941462 0.000000 7.289310 5.244902 3.058061 2.416538 3.753597 1.524297 3.325351 2.542761 4.965974 2.499358 4.580465 0.000000 1.894325 9.165075 2.713590 6.292914 2.522441 5.711606 3.863878 4.468094 1.529836 6.904083 3.177194 5.657802 0.000000 8.837020 1.898175 5.786481 2.676554 5.572193 2.509184 4.152362 3.214392 6.392075 1.531582 6.451528 3.819220 7.667821 0.000000 6.218173 5.846466 2.939183 1.941202 2.197921 2.360514 1.116875 2.098538 3.459537 3.705251 2.544819 3.152604 4.699839 3.975508 0.000000 5.152232 6.086987 3.372375 3.377970 2.166616 3.359014 1.104010 2.198121 2.562266 4.373992 2.892453 4.359011 4.070875 4.420921 1.811816 0.000000 5.226146 5.372190 2.315563 3.357221 2.551742 2.192911 2.177468 1.103949 3.079556 3.032693 3.978843 2.523729 3.953835 4.013316 2.903885 2.905507 0.000000 6.100132 4.135448 3.788255 2.980895 3.391311 2.172624 2.178313 1.100899 3.811221 2.490052 4.624930 3.390020 5.088802 2.764239 2.776973 2.363575 1.822803 0.000000 2.928318 8.335779 3.354998 5.531073 2.172955 5.279706 2.863339 3.905348 1.105435 6.427762 2.647287 5.774484 2.195634 6.765550 3.703074 2.503315 3.931495 4.258348 0.000000 2.940547 7.278802 2.766062 5.097066 2.134212 4.404141 2.578582 2.879985 1.102333 5.345013 3.427573 4.840359 2.162311 5.900060 3.669291 2.548352 2.559320 3.172776 1.799245 0.000000 9.040752 2.997087 5.326773 2.781575 5.653466 2.130331 4.620159 3.458456 6.678878 1.101835 6.561173 2.539867 7.651485 2.164897 4.385849 5.320919 3.820921 3.565662 7.332650 6.263117 0.000000 7.856716 2.883818 4.851492 3.340754 5.082068 2.164286 4.069195 2.610520 5.744242 1.105908 6.294475 2.889916 6.728900 2.197292 4.278955 4.608715 2.783640 2.387397 6.420082 5.091830 1.798730 0.000000 5.823197 8.072582 2.580176 3.786806 2.114734 4.136879 2.712958 3.877743 3.446202 5.655915 1.098589 4.103661 4.068632 6.208119 2.346140 3.351462 4.146139 4.799582 3.686642 4.225122 6.123829 6.157364 0.000000 5.070359 8.409732 3.378123 4.572647 2.175525 4.919883 2.680685 4.169301 2.818345 6.318253 1.104870 5.316300 3.702775 6.578211 2.694020 2.678262 4.550157 4.806764 2.498951 3.694708 7.019821 6.717284 1.812524 0.000000 4.450240 9.251792 2.661129 5.306535 2.138719 5.345973 3.441679 4.632831 2.713699 6.832190 1.099393 5.246294 2.811321 7.454219 3.609974 3.827216 4.605496 5.493142 2.871671 3.755678 7.415641 7.103607 1.792718 1.815819 0.000000 7.284775 5.270063 3.369483 3.364890 4.259698 2.171495 3.952428 2.879871 5.238831 2.648256 5.291982 1.105736 5.781484 4.147154 4.026093 4.936317 2.500666 3.590075 6.155878 4.947648 2.633856 2.629603 4.951781 6.079298 5.851639 0.000000 8.316382 5.347381 3.951027 2.500879 4.613766 2.112642 4.121620 3.467814 5.936501 2.799364 5.204251 1.099320 6.625504 3.996427 3.687419 5.134303 3.599626 4.229176 6.687198 5.882741 2.434811 3.422219 4.533163 5.909337 5.884191 1.821713 0.000000 6.570779 6.185008 2.131287 2.764120 2.978825 2.130588 2.962584 2.618694 4.276235 3.427735 3.684666 1.103464 4.828893 4.623535 2.834004 4.063475 2.469860 3.660453 5.107143 4.355261 3.611694 3.760392 3.210394 4.540900 4.241681 1.800622 1.830810 0.000000 2.429892 9.932879 3.060347 6.670486 2.854001 6.265666 4.339156 5.163881 2.217806 7.579049 2.960007 6.113894 1.098392 8.332952 4.993537 4.569504 4.744368 5.878129 2.585237 3.109203 8.266755 7.520758 3.839691 3.490056 2.250965 6.355044 6.985406 5.165776 0.000000 2.456230 8.996831 2.421846 6.275374 2.805305 5.508515 4.107737 4.386814 2.181214 6.636447 3.674427 5.228534 1.095060 7.584174 4.928179 4.531108 3.646879 5.079067 3.106651 2.477346 7.295373 6.373297 4.364678 4.406826 3.335817 5.184647 6.211233 4.426491 1.808953 0.000000 9.471454 2.454956 6.164603 2.462958 5.906526 2.845180 4.472696 3.810406 6.891123 2.187948 6.558988 4.067116 8.187827 1.094332 4.022314 4.761898 4.699481 3.546845 7.197896 6.544993 2.456384 3.107543 6.173428 6.632613 7.599435 4.599912 3.993074 4.838235 8.743421 8.155298 0.000000 8.246407 2.436027 5.665590 2.929805 5.215501 2.796888 3.719866 2.949861 5.852295 2.219099 6.117517 4.272728 7.223118 1.098455 3.706294 3.735325 3.849526 2.237315 6.097865 5.320808 3.109936 2.618554 6.038087 6.106875 7.135226 4.626014 4.648214 4.894124 7.917167 7.264069 1.805154 0.000000 C8H18Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.0037999999999 AuxInfo=1/0/N:11,12,13,14,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:11.4,12.4,13.1,14.1/rA:32ClClO1O1N4N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9487846 0.1751040 0.1611606 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= 8256 NPrTT= 39686 LenC2= 7273 LenP2D= 23267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.40D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1494.25527128798 -1492.98498728138 1.270284006599 -1494.01624842316 -1.031261141782 -1494.57965567480 -0.563407251631 -1494.64121211763 -0.061556442836 -1494.64296767590 -0.001755558266 -1494.65198389735 -0.009016221450 -1494.65341332044 -0.001429423087 -1494.65354891978 -0.000135599343 -1494.65356226905 -0.000013349275 -1494.65361385402 -0.000051584964 -1494.65361386202 -0.000000008001 -1494.65361416853 -0.000000306510 -1494.65361427896 -0.000000110427 -1494.65361429544 -0.000000016485 -1494.65361429637 -0.000000000928 -1494.65361429643 -0.000000000063 -1494.65361429640 0.000000000029 -1494.65361430 18 1.489255747560e+03 -5.862703396971e+03 1.711316679910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256527. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.34D-15 1.01D-09 XBig12= 1.67D+02 3.09D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.34D-15 1.01D-09 XBig12= 4.91D+01 1.01D+00. 96 vectors produced by pass 2 Test12= 8.34D-15 1.01D-09 XBig12= 1.35D-01 3.71D-02. 96 vectors produced by pass 3 Test12= 8.34D-15 1.01D-09 XBig12= 5.18D-05 6.29D-04. 53 vectors produced by pass 4 Test12= 8.34D-15 1.01D-09 XBig12= 3.61D-09 4.19D-06. 3 vectors produced by pass 5 Test12= 8.34D-15 1.01D-09 XBig12= 1.20D-13 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 440 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.883 0.113 123.920 4.100 -0.016 109.561 236.854 6.255 221.114 6.172 -4.101 198.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1725.900S 2017-05-22T18:57:15.000+02:00 -100.69618 -100.68924 -18.70982 -18.70442 -14.14369 -14.13209 -9.96573 -9.96563 -9.95989 -9.95712 -9.95121 -9.94752 -9.94529 -9.91956 -9.17477 -9.16785 -7.00053 -6.99352 -6.98699 -6.98667 -6.98011 -6.97981 -0.96486 -0.95219 -0.78548 -0.77800 -0.76490 -0.75357 -0.71993 -0.69599 -0.68319 -0.64194 -0.60506 -0.58208 -0.55512 -0.53221 -0.48347 -0.48015 -0.46599 -0.45699 -0.45009 -0.42832 -0.42362 -0.41673 -0.39695 -0.38725 -0.38127 -0.37524 -0.36169 -0.35901 -0.35514 -0.35106 -0.34684 -0.34077 -0.33449 -0.33089 -0.31984 -0.26447 -0.26070 -0.25799 -0.25454 -0.17872 -0.17551 -0.17194 -0.16701 -0.04233 -0.03439 0.01721 0.03961 0.04874 0.05483 0.06273 0.06545 0.06912 0.07628 0.07991 0.08779 0.09610 0.09929 0.10682 0.12534 0.13079 0.13773 0.14047 0.14923 0.16053 0.16505 0.17278 0.17964 0.18149 0.19402 0.20288 0.20989 0.21353 0.22342 0.22849 0.23138 0.25555 0.26503 0.27206 0.28579 0.28817 0.29689 0.29914 0.31183 0.31708 0.33027 0.33656 0.34925 0.35176 0.35758 0.37202 0.37958 0.38941 0.40263 0.41119 0.42356 0.48628 0.49702 0.52156 0.58390 0.59576 0.61403 0.62543 0.67585 0.68418 0.69776 0.69995 0.70319 0.71712 0.73302 0.76161 0.78544 0.78818 0.80452 0.81460 0.84007 0.84923 0.87059 0.87562 0.89800 0.91492 0.93100 0.95051 0.95662 0.97635 0.98598 0.99224 1.01526 1.04514 1.05315 1.07593 1.08130 1.10672 1.11522 1.12817 1.14122 1.17145 1.17827 1.19008 1.20559 1.26430 1.30389 1.31431 1.33267 1.38458 1.51200 1.55127 1.63514 1.70619 5.89662 5.90050 5.90320 5.90733 5.91759 5.92463 8.66127 8.66740 22.46263 22.47080 22.51384 22.53871 22.56788 22.59546 22.59841 22.64529 31.42741 31.44828 41.52308 41.54695 217.53543 217.54165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.066462 -0.075965 -0.448753 -0.447920 0.017305 0.020480 -0.401413 -0.353260 -0.274670 -0.295044 -0.572043 -0.609603 -0.601428 -0.587338 0.320446 0.226212 0.274525 0.224036 0.229935 0.262080 0.262339 0.235842 0.280729 0.215201 0.240681 0.204467 0.251980 0.313819 0.262786 0.314952 0.316854 0.259230 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 Cl Cl O O N N C C C C C C C C -0.066462 -0.075965 -0.448753 -0.447920 0.017305 0.020480 0.145245 0.145301 0.217346 0.203137 0.164567 0.160662 -0.023689 -0.011254 0.00000 -7.46771337e-01 -5.16752439e-02 -4.38611257e-01 1.74882889e+02 1.12870708e-01 1.23920029e+02 4.10014569e+00 -1.57136567e-02 1.09560872e+02 -9.5291 -6.1897 -0.0020 -0.0013 0.0005 8.1608 16.0237 35.5910 44.5238 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7672 35.5135 44.4964 57.1705 77.8505 105.3830 134.5343 148.4589 182.4967 211.4633 229.6026 252.7844 262.2487 287.2398 289.5777 307.9041 352.8338 366.9858 376.1828 405.7168 453.3291 461.7320 486.2901 526.2460 570.0086 618.3738 651.3509 683.2911 742.6954 799.4817 806.0560 812.5715 827.9285 847.3932 880.8140 914.4602 929.7253 979.8375 997.3291 1020.2186 1038.9346 1079.2547 1086.9409 1094.1081 1118.3721 1135.2275 1149.5967 1174.6013 1183.2119 1196.9771 1231.8786 1235.8097 1246.6950 1255.7809 1277.1215 1280.6610 1310.9568 1348.3966 1357.6394 1368.9374 1395.9062 1411.5116 1421.9833 1442.8370 1452.0573 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