Gaussian 09 GINC-KIMIK2022 CBGUSER 000186138 EM64L-G09RevD.01 9-Oct-2017 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 277.03929999999986 0 1 AuxInfo=1/0/N:9,10,14,15,18,11,13,17,16,8,12,7,2,1,6,4,3,5/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.1/rA:33ClClOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s7;s7;s4s8;s5s6;s12;s13;s13;s1s15;s2s14;s16s17;s8;s9;s9;s9;s10;s10;s10;s6;s11;s11;s3;s4;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16680.inp" -scrdir="/scratch/" chk=000186138.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 000186138 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R32 R33 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 16 17 8 29 11 30 12 7 12 26 8 9 10 11 19 20 21 22 23 24 25 27 28 13 14 15 17 31 16 32 18 18 33 1.7204 1.7192 1.4416 0.9778 1.43 0.9837 1.2183 1.5051 1.3946 1.0188 1.5662 1.533 1.5327 1.5376 1.1184 1.097 1.1011 1.0949 1.0953 1.0956 1.1031 1.1068 1.106 1.5073 1.3998 1.4 1.3985 1.0935 1.3981 1.0907 1.3975 1.3976 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 7 7 12 6 6 6 8 8 9 3 3 3 7 7 11 7 7 7 20 20 21 7 7 7 23 23 24 4 4 4 8 8 27 5 5 6 12 12 14 13 13 17 13 13 16 1 1 15 2 2 14 16 16 17 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 30 12 26 26 8 9 10 9 10 10 7 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 27 28 27 28 28 6 13 13 14 15 15 17 31 31 16 32 32 15 18 18 14 18 18 17 33 33 110.2227 109.7602 123.25 116.1404 119.9118 108.0747 107.3502 109.2919 110.6675 109.8824 111.4726 109.703 103.1149 109.1073 113.5162 110.3485 110.7602 111.1567 110.9688 112.8137 106.5945 106.4707 108.5383 111.8774 111.9876 111.2719 107.3062 107.1213 106.9901 110.0281 109.4389 103.0205 110.8391 112.6411 110.5819 122.6344 122.9694 114.3876 118.2801 120.6956 121.0035 118.5929 120.6049 120.7952 118.5327 121.0891 120.3728 118.9385 118.9032 122.1581 119.0195 118.9035 122.077 117.6325 121.184 121.1827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 12 12 12 26 26 26 7 7 26 26 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 7 7 7 19 19 19 5 5 6 6 12 12 15 15 12 12 14 14 13 13 31 31 13 13 32 32 1 1 15 15 2 2 14 14 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 11 11 11 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 7 11 19 8 27 28 8 9 10 8 9 10 5 13 5 13 3 11 19 3 11 19 3 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 27 28 4 27 28 4 27 28 14 15 14 15 17 31 17 31 16 32 16 32 2 18 2 18 1 18 1 18 17 33 17 33 16 33 16 33 72.2378 -166.5234 -48.7561 -61.7313 60.2863 177.9477 -62.1658 178.4327 57.3896 127.4375 8.036 -113.0071 7.0084 -174.0302 177.0591 -3.9795 -60.2992 -175.0503 59.9427 56.9833 -57.7678 177.2252 -179.4813 65.7676 -59.2394 -172.5748 68.9829 -53.0625 69.6984 -48.7439 -170.7893 -52.9155 -171.3578 66.5968 58.3612 178.8813 -61.4249 176.7948 -62.6851 57.0087 -60.142 60.3781 -179.9281 87.642 -33.541 -158.0357 -153.7438 85.0733 -39.4215 -28.9581 -150.141 85.3642 -56.9998 121.3574 124.0426 -57.6001 179.0065 -0.0393 0.6545 -178.3913 -178.7186 0.4348 -0.4064 178.747 179.6204 -0.4039 -1.3357 178.6401 -179.9611 -0.1086 0.8792 -179.2683 -179.7971 -0.1033 0.3503 -179.9558 179.8875 0.1936 -0.0883 -179.7821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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 33 33 33 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= 10731 NPrTT= 53071 LenC2= 9108 LenP2D= 28910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.05D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00290 0.00347 0.00467 0.00542 0.00609 0.01040 0.01109 0.01194 0.01731 0.01947 0.02095 0.02100 0.02110 0.02114 0.02117 0.02120 0.02125 0.02174 0.04136 0.04406 0.04608 0.05066 0.05265 0.05490 0.05516 0.05626 0.05654 0.05839 0.06158 0.06544 0.07980 0.11537 0.13073 0.14780 0.15151 0.15683 0.15851 0.15882 0.15959 0.15994 0.15999 0.16000 0.16035 0.16060 0.16180 0.16596 0.16873 0.17351 0.19694 0.20747 0.22078 0.22931 0.23420 0.23528 0.24326 0.24987 0.24997 0.25755 0.25972 0.27768 0.28015 0.29351 0.30094 0.30238 0.31834 0.32336 0.32939 0.33017 0.33427 0.33601 0.33608 0.33895 0.34106 0.34229 0.34242 0.34363 0.34429 0.34594 0.34756 0.39168 0.41589 0.41939 0.42345 0.44558 0.45582 0.45769 0.46001 0.46915 0.48583 0.50519 0.51867 0.90789 RFO step: Lambda=-9.51558820D-08. 1 2 0.00145197 0.00000099 0.00000060 0.00000005 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 R32 R33 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 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 3.44021 3.43463 2.80169 1.86876 2.76422 1.87878 2.40600 2.83935 2.61236 1.93096 2.96086 2.92189 2.92942 2.90588 2.09192 2.08275 2.08723 2.09153 2.08744 2.08624 2.08318 2.09711 2.08101 2.86684 2.67795 2.68197 2.65313 2.06620 2.65964 2.06811 2.66080 2.66523 2.06462 1.90161 1.84950 2.19138 2.01847 2.06480 1.88731 1.84944 1.91665 1.94346 1.92782 1.93686 1.93546 1.80871 1.91361 2.01003 1.89108 1.90276 1.93040 1.93114 1.93131 1.88878 1.86878 1.91191 1.92047 1.92897 1.93562 1.88361 1.89294 1.90105 1.91767 1.92721 1.84465 1.92261 1.94006 1.91038 2.15121 2.10499 2.02699 2.03399 2.15420 2.09469 2.07813 2.07295 2.13204 2.07360 2.13178 2.07706 2.07487 2.06982 2.13845 2.08048 2.06617 2.13653 2.04478 2.11830 2.12007 1.32159 -2.79527 -0.76596 -0.85553 1.26867 -2.95015 -1.07221 3.12556 1.03252 2.21250 0.12709 -1.96596 0.03089 -3.10924 3.02592 -0.11420 -0.98914 -3.03577 1.11184 1.03592 -1.01072 3.13690 -3.08689 1.14966 -0.98591 -3.00366 1.18676 -0.93570 1.23136 -0.86140 -2.98387 -0.92387 -3.01664 1.14408 0.98000 3.05859 -1.11441 3.06004 -1.14454 0.96564 -1.05896 1.01964 3.12982 1.02758 -1.09936 3.06319 -3.13866 1.01758 -1.10304 -1.00936 -3.13631 1.02625 -0.34161 2.77321 2.79856 -0.36981 3.13676 0.00701 0.02098 -3.10877 -3.13018 -0.03040 -0.01626 3.08352 3.13316 -0.01086 -0.02069 3.11847 3.13303 0.00111 0.03192 -3.10000 -3.12309 0.00944 0.00886 3.14138 3.13528 0.00277 -0.00389 -3.13641 0.00002 0.00003 -0.00003 -0.00004 -0.00001 -0.00005 -0.00005 -0.00004 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00004 0.00003 0.00005 0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00003 -0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00007 0.00004 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00016 -0.00024 -0.00021 0.00020 0.00020 0.00018 0.00012 0.00012 0.00010 -0.00001 0.00021 0.00006 0.00028 0.00001 0.00005 0.00005 0.00004 0.00009 0.00009 0.00001 0.00006 0.00005 0.00007 0.00008 0.00008 0.00003 0.00003 0.00003 0.00008 0.00009 0.00009 0.00028 0.00033 0.00028 0.00031 0.00036 0.00031 0.00026 0.00030 0.00025 0.00019 0.00023 0.00023 0.00019 0.00023 0.00023 0.00020 0.00024 0.00024 0.00013 0.00016 -0.00008 -0.00005 0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00004 0.00004 0.00004 0.00005 0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00012 0.00016 0.00001 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0.00019 -0.00001 0.00002 0.00013 -0.00015 0.00014 -0.00021 0.00007 -0.00008 0.00012 -0.00004 -0.00006 -0.00018 0.00024 -0.00006 -0.00002 0.00009 -0.00004 -0.00005 0.00010 -0.00012 0.00010 0.00001 -0.00072 -0.00054 -0.00078 0.00031 0.00015 0.00006 -0.00034 -0.00046 -0.00037 0.00055 0.00043 0.00053 -0.00008 0.00052 -0.00100 -0.00041 -0.00051 -0.00042 -0.00051 -0.00055 -0.00046 -0.00055 -0.00049 -0.00040 -0.00049 -0.00034 -0.00021 -0.00023 -0.00031 -0.00017 -0.00019 -0.00040 -0.00026 -0.00028 -0.00041 -0.00031 -0.00032 -0.00048 -0.00038 -0.00039 -0.00030 -0.00019 -0.00021 -0.00063 -0.00045 -0.00050 -0.00057 -0.00039 -0.00045 -0.00041 -0.00023 -0.00028 -0.00125 -0.00129 -0.00183 -0.00187 -0.00012 -0.00002 -0.00008 0.00002 0.00005 -0.00001 0.00001 -0.00005 0.00001 0.00016 -0.00009 0.00005 0.00013 -0.00002 0.00020 0.00005 -0.00006 -0.00019 0.00009 -0.00005 -0.00002 0.00012 -0.00016 -0.00002 3.44030 3.43476 2.80166 1.86870 2.76422 1.87867 2.40594 2.83924 2.61239 1.93099 2.96089 2.92182 2.92950 2.90588 2.09189 2.08273 2.08723 2.09150 2.08745 2.08620 2.08321 2.09699 2.08103 2.86673 2.67792 2.68200 2.65317 2.06618 2.65959 2.06806 2.66087 2.66524 2.06458 1.90162 1.84957 2.19117 2.01849 2.06489 1.88724 1.84936 1.91667 1.94363 1.92782 1.93681 1.93552 1.80848 1.91355 2.01027 1.89113 1.90267 1.93046 1.93113 1.93125 1.88864 1.86887 1.91196 1.92067 1.92900 1.93557 1.88358 1.89279 1.90105 1.91774 1.92708 1.84463 1.92252 1.94025 1.91037 2.15123 2.10512 2.02683 2.03413 2.15398 2.09477 2.07805 2.07306 2.13201 2.07353 2.13160 2.07730 2.07481 2.06980 2.13854 2.08044 2.06612 2.13662 2.04467 2.11840 2.12008 1.32087 -2.79581 -0.76674 -0.85522 1.26882 -2.95009 -1.07255 3.12510 1.03215 2.21305 0.12752 -1.96543 0.03081 -3.10872 3.02492 -0.11461 -0.98965 -3.03620 1.11133 1.03537 -1.01117 3.13635 -3.08738 1.14926 -0.98640 -3.00400 1.18655 -0.93593 1.23106 -0.86158 -2.98406 -0.92427 -3.01691 1.14380 0.97958 3.05829 -1.11473 3.05956 -1.14492 0.96525 -1.05926 1.01944 3.12961 1.02695 -1.09981 3.06269 -3.13923 1.01719 -1.10349 -1.00977 -3.13654 1.02597 -0.34285 2.77192 2.79673 -0.37168 3.13664 0.00698 0.02090 -3.10875 -3.13012 -0.03040 -0.01625 3.08348 3.13318 -0.01070 -0.02078 3.11853 3.13316 0.00109 0.03211 -3.09995 -3.12315 0.00924 0.00895 3.14133 3.13527 0.00289 -0.00405 -3.13643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000016 0.008123 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.537758e-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 R32 R33 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 16 17 8 29 11 30 12 7 12 26 8 9 10 11 19 20 21 22 23 24 25 27 28 13 14 15 17 31 16 32 18 18 33 1.8205 1.8175 1.4826 0.9889 1.4628 0.9942 1.2732 1.5025 1.3824 1.0218 1.5668 1.5462 1.5502 1.5377 1.107 1.1021 1.1045 1.1068 1.1046 1.104 1.1024 1.1097 1.1012 1.5171 1.4171 1.4192 1.404 1.0934 1.4074 1.0944 1.408 1.4104 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 7 7 12 6 6 6 8 8 9 3 3 3 7 7 11 7 7 7 20 20 21 7 7 7 23 23 24 4 4 4 8 8 27 5 5 6 12 12 14 13 13 17 13 13 16 1 1 15 2 2 14 16 16 17 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 30 12 26 26 8 9 10 9 10 10 7 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 27 28 27 28 28 6 13 13 14 15 15 17 31 31 16 32 32 15 18 18 14 18 18 17 33 33 108.9542 105.9684 125.5567 115.6498 118.3044 108.1348 105.9651 109.8162 111.3522 110.456 110.9741 110.8937 103.6316 109.6415 115.1662 108.3511 109.0201 110.6035 110.646 110.6562 108.219 107.073 109.5444 110.035 110.5217 110.9027 107.923 108.4576 108.9223 109.8745 110.421 105.6905 110.1575 111.1574 109.4566 123.255 120.6071 116.1378 116.5388 123.4263 120.0171 119.0683 118.771 122.1571 118.8084 122.1422 119.0069 118.8814 118.5921 122.5243 119.2029 118.383 122.414 117.1573 121.3696 121.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 30 30 30 12 12 12 26 26 26 7 7 26 26 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 7 7 7 19 19 19 5 5 6 6 12 12 15 15 12 12 14 14 13 13 31 31 13 13 32 32 1 1 15 15 2 2 14 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 11 11 11 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 7 11 19 8 27 28 8 9 10 8 9 10 5 13 5 13 3 11 19 3 11 19 3 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 27 28 4 27 28 4 27 28 14 15 14 15 17 31 17 31 16 32 16 32 2 18 2 18 1 18 1 18 17 33 17 33 16 33 16 75.7218 -160.157 -43.8861 -49.0185 72.6894 -169.0311 -61.4331 179.0816 59.1591 126.7668 7.2815 -112.641 1.7697 -178.1462 173.3727 -6.5432 -56.6736 -173.937 63.7039 59.3536 -57.9098 179.7311 -176.8658 65.8708 -56.4883 -172.097 67.9962 -53.6119 70.552 -49.3549 -170.9629 -52.9341 -172.841 65.551 56.1497 175.2445 -63.8509 175.3276 -65.5776 55.3271 -60.6739 58.421 179.3256 58.8761 -62.9889 175.5081 -179.8318 58.3032 -63.1998 -57.8323 -179.6973 58.7997 -19.5726 158.893 160.3457 -21.1888 179.7231 0.4014 1.2021 -178.1196 -179.3459 -1.7416 -0.9314 176.673 179.5171 -0.6224 -1.1852 178.6753 179.5094 0.0636 1.8287 -177.6171 -178.9398 0.5407 0.5075 179.988 179.6384 0.1585 -0.2232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.03929999999986 AuxInfo=1/0/N:9,10,14,15,18,11,13,17,16,8,12,7,2,1,6,4,3,5/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.1/rA:33ClClOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s7;s7;s4s8;s5s6;s12;s13;s13;s1s15;s2s14;s16s17;s8;s9;s9;s9;s10;s10;s10;s6;s11;s11;s3;s4;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372576 0.000000 6.790366 8.632595 0.000000 9.544736 10.328633 3.027304 0.000000 6.116499 5.576639 3.732777 4.774909 0.000000 5.552172 6.148644 2.882893 4.894332 2.293897 0.000000 6.976991 7.451272 2.460372 3.789866 2.889622 1.505086 0.000000 7.380282 8.263938 1.441555 2.432160 3.006600 2.486153 1.566195 0.000000 7.370719 8.369351 2.915989 4.451139 4.357636 2.447779 1.533031 2.549118 0.000000 7.974213 7.407499 3.801826 4.140892 3.042901 2.477616 1.532664 2.536683 2.533658 0.000000 8.855575 9.694191 2.334171 1.430007 4.345313 3.880698 2.595987 1.537647 3.048088 3.113261 0.000000 5.215858 5.183306 3.554381 5.274978 1.218333 1.394640 2.551880 3.090190 3.788089 3.056347 4.566380 0.000000 3.986067 3.986227 4.667486 6.706651 2.398972 2.439883 3.870980 4.489564 4.847599 4.395834 6.001674 1.507319 0.000000 4.509345 2.691490 5.956826 7.704091 3.036555 3.525423 4.845698 5.583833 5.864668 4.994660 7.038024 2.496136 1.399784 0.000000 2.691099 4.509550 4.754086 7.232234 3.478180 3.041684 4.512574 4.991168 5.218710 5.374455 6.517613 2.527135 1.399986 2.436837 0.000000 1.720385 3.974924 6.107136 8.616678 4.677760 4.361940 5.855890 6.389236 6.476627 6.638458 7.915030 3.797607 2.405088 2.788968 1.398084 0.000000 3.976109 1.719158 7.067449 9.010328 4.367501 4.705335 6.111119 6.854308 6.996724 6.340231 8.341398 3.778354 2.406058 1.398541 2.790395 2.391239 0.000000 2.690141 2.689120 7.162497 9.443656 5.069465 5.074924 6.568005 7.227829 7.290148 7.080869 8.755098 4.317960 2.811028 2.446463 2.446949 1.397508 1.397591 0.000000 7.337125 7.838609 2.093870 2.512936 2.317032 2.740461 2.218527 1.118367 3.520270 2.786240 2.198679 2.801283 4.221869 5.205264 4.863910 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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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|33 H 1S|2S 0.74382 1.22404 0.97444 1.00975 1.08927 0.92683 1.80163 1.78710 1.80020 0.22690 0.22803 0.22757 0.91499 0.73067 0.89069 0.90546 0.60815 0.90894 0.74382 1.22404 0.97444 1.00977 1.08972 0.92552 1.79481 1.79369 1.80041 0.22738 0.22753 0.22754 0.82911 0.81409 0.89339 0.75958 0.74393 0.91328 1.13229 0.85951 0.94050 0.90877 1.09594 1.10661 1.25941 0.31846 0.36440 0.46982 1.13229 0.85953 0.94393 0.89275 1.29668 1.19525 0.96891 0.50458 0.43131 0.19810 1.13242 0.85924 0.96876 0.84934 1.27937 1.06952 1.06836 0.38405 0.26442 0.33680 1.15923 0.83104 0.82186 0.75910 0.96144 1.03887 1.08959 0.16057 0.27477 0.36727 1.17445 0.81397 0.73798 0.46688 0.73817 0.90260 0.89270 -0.01538 -0.03432 -0.02167 1.17445 0.81399 0.74361 0.58165 0.90635 0.78009 0.86173 0.09256 0.03560 0.15131 1.17418 0.81426 0.72171 0.72203 0.92714 0.90016 0.90981 0.24383 0.18703 0.19696 1.17419 0.81428 0.72211 0.70827 0.93010 0.88562 0.91858 0.21667 0.15589 0.21658 1.17436 0.81416 0.74340 0.62400 0.86892 0.94337 0.79271 0.09937 0.22424 0.08971 1.17444 0.81393 0.78787 0.26494 0.91437 0.82521 0.79119 0.07869 0.10618 0.12752 1.17433 0.81383 0.75640 0.43420 0.91357 0.90782 0.79843 -0.10972 -0.20538 0.14912 1.17432 0.81395 0.74866 0.55334 0.90048 0.93295 0.80352 0.02087 0.21963 0.21764 1.17431 0.81397 0.74652 0.53718 0.91455 0.91372 0.81615 0.11481 0.16091 0.22356 1.17438 0.81394 0.75597 0.59334 0.95074 0.81778 0.82966 -0.02342 -0.02228 0.20473 1.17438 0.81394 0.75587 0.59903 0.89907 0.86945 0.83029 -0.03087 -0.01842 0.20910 1.17432 0.81402 0.75002 0.51379 0.95025 0.88137 0.80642 0.16613 -0.00737 0.16882 0.50504 0.20392 0.51292 0.24556 0.50730 0.23782 0.51390 0.27045 0.51309 0.26829 0.51462 0.26744 0.50667 0.22276 0.49565 0.18450 0.51357 0.27000 0.51693 0.27272 0.49287 0.16071 0.48979 0.16265 0.50868 0.20802 0.51279 0.21529 0.50773 0.20991 -1.2696 -2.7890 2.5882 4.0111 -133.0204 -126.7519 -117.2728 -4.9860 6.4689 3.3126 -7.3387 -1.0702 8.4089 -4.9860 6.4689 3.3126 45.4286 30.9293 -18.3319 40.4828 -23.3596 25.9981 65.5710 2.6892 8.8143 12.3913 -8378.5289 -1580.9792 -771.2267 -159.9011 163.6301 -39.7017 -192.5908 -74.7129 -205.7627 -1701.5621 -1439.8210 -402.8606 -24.5850 12.9818 -27.0251 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 0 277.03929999999986 AuxInfo=1/0/N:9,10,14,15,18,11,13,17,16,8,12,7,2,1,6,4,3,5/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.1/rA:33ClClOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s7;s7;s4s8;s5s6;s12;s13;s13;s1s15;s2s14;s16s17;s8;s9;s9;s9;s10;s10;s10;s6;s11;s11;s3;s4;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552696 0.000000 7.046330 8.444427 0.000000 9.747297 10.304239 2.757686 0.000000 6.469130 5.385377 3.796024 5.093681 0.000000 5.525433 6.476230 2.890379 4.936532 2.337181 0.000000 6.931273 7.800665 2.511947 3.886117 2.958724 1.502519 0.000000 7.598909 8.276668 1.482589 2.456349 3.103627 2.485553 1.566818 0.000000 7.072519 8.866063 3.004430 4.440693 4.425883 2.434395 1.546198 2.570951 0.000000 7.898148 7.949346 3.873124 4.470594 3.118330 2.497967 1.550185 2.560411 2.551415 0.000000 9.033853 9.750370 2.374297 1.462763 4.451422 3.893025 2.620810 1.537727 3.103267 3.166270 0.000000 5.371655 5.273635 3.529376 5.418551 1.273201 1.382404 2.565987 3.112435 3.778892 3.119261 4.603482 0.000000 4.108116 4.105754 4.597252 6.775769 2.426809 2.461768 3.902459 4.501056 4.843397 4.495260 6.025835 1.517067 0.000000 4.626814 2.786502 5.758021 7.693772 2.832252 3.704625 5.032252 5.542548 6.118632 5.335047 7.036557 2.496162 1.417112 0.000000 2.787481 4.626863 4.859898 7.369522 3.702858 2.942389 4.430964 5.096694 4.975005 5.296311 6.601196 2.586086 1.419238 2.456564 0.000000 1.820481 4.079473 6.174353 8.712119 4.842453 4.336262 5.829944 6.484025 6.319697 6.624870 7.994976 3.853572 2.433139 2.806452 1.407423 0.000000 4.084728 1.817528 6.888673 8.981460 4.227043 4.872627 6.287029 6.831298 7.233211 6.651675 8.348860 3.793538 2.431594 1.403976 2.809341 2.405113 0.000000 2.783907 2.780230 7.105114 9.471679 5.093422 5.166676 6.661211 7.272126 7.357244 7.244129 8.807254 4.364113 2.848927 2.466407 2.468673 1.408033 1.410381 0.000000 7.746638 7.704326 2.127641 2.682248 2.417054 2.737203 2.184609 1.106998 3.513678 2.750606 2.167852 2.844624 4.264420 5.078827 5.109862 6.441226 6.416002 7.037927 0.000000 8.162546 9.829551 3.510483 4.254134 5.142788 3.407815 2.191989 2.909279 1.102145 2.748476 2.870107 4.681813 5.856581 7.078960 6.065780 7.415668 8.245042 8.429218 3.886767 0.000000 6.740514 9.083466 2.586466 4.409229 4.823363 2.748385 2.194309 2.741076 1.104513 3.512121 3.293925 4.073962 4.981959 6.344838 4.882307 6.187939 7.371346 7.342722 3.765765 1.787699 0.000000 6.727957 8.704399 3.958760 5.528298 4.769238 2.627977 2.196148 3.531660 1.106787 2.852100 4.161898 3.959441 4.803347 6.057922 4.810225 6.060735 7.068330 7.106295 4.353371 1.776504 1.806334 0.000000 7.674317 7.787092 4.688137 5.539000 3.571516 2.717463 2.190108 3.521432 2.802579 1.104627 4.187248 3.351777 4.490145 5.286841 5.205642 6.445209 6.505351 7.042619 3.746763 3.075662 3.840128 2.655085 0.000000 8.893889 9.022752 4.226916 4.215145 4.064011 3.459152 2.195850 2.853615 2.791663 1.103988 2.879520 4.168163 5.577310 6.421558 6.336862 7.684637 7.749529 8.340063 3.166029 2.532285 3.774197 3.211920 1.785935 0.000000 8.076793 7.403072 4.143503 4.554298 2.482276 2.791424 2.199476 2.775062 3.514698 1.102372 3.483046 2.901817 4.306763 4.904073 5.350022 6.625340 6.275071 7.055931 2.505052 3.772833 4.362461 3.855206 1.790666 1.795363 0.000000 4.856224 6.601540 3.378468 5.660444 3.228862 1.021822 2.151943 3.259539 2.441159 3.179984 4.575927 2.072370 2.580120 3.932753 2.567256 3.906628 4.891786 4.921356 3.682213 3.522601 2.587835 2.307003 3.132971 4.083691 3.653497 0.000000 9.126899 10.401071 2.636052 2.122259 5.229175 4.193535 2.869398 2.184548 2.751687 3.562568 1.109743 5.153215 6.497515 7.635656 6.877664 8.270048 8.895483 9.212667 3.092520 2.287023 2.803265 3.815651 4.428239 3.169213 4.151733 4.666647 0.000000 9.685857 9.959363 3.361615 2.055147 4.585248 4.293067 2.918916 2.190817 3.519257 2.883496 1.101221 4.911631 6.407501 7.299832 7.135052 8.531619 8.664717 9.246954 2.511548 3.111993 3.991951 4.453337 3.912637 2.317963 3.103610 5.046284 1.805089 0.000000 6.296163 7.623534 0.988907 3.525093 3.365682 2.666687 2.814947 2.031859 3.494506 4.179811 3.229538 3.018525 3.883251 5.009110 4.119565 5.374463 6.069497 6.262224 2.300154 4.201464 3.072975 4.285807 4.905595 4.740645 4.305100 3.133620 3.597688 4.122679 0.000000 9.232339 10.108742 2.244722 0.994205 5.121443 4.842275 4.005211 2.509021 4.487867 4.882836 1.981991 5.315910 6.544964 7.516044 7.004701 8.302229 8.728747 9.114563 2.802162 4.472179 4.226867 5.581944 5.911840 4.797592 4.997114 5.485457 2.431631 2.857424 2.955793 0.000000 5.719700 2.947845 5.929864 7.518833 2.480417 3.984011 5.101193 5.504353 6.365635 5.155237 6.915494 2.651379 2.166850 1.093388 3.438501 3.899508 2.191056 3.463569 4.866672 7.227562 6.711115 6.387774 5.180922 6.195403 4.522497 4.437779 7.634079 7.045416 5.252215 7.448360 0.000000 2.888769 5.719881 4.327867 6.972001 4.076443 2.702726 4.064293 4.740772 4.319692 5.151897 6.168146 2.857609 2.205592 3.461345 1.094399 2.161564 3.902568 3.443834 4.979668 5.420873 4.060757 4.168119 5.100696 6.106491 5.405846 2.080212 6.289726 6.801711 3.681351 6.553700 4.358327 0.000000 2.924766 2.921945 8.126707 10.526986 6.159611 6.238014 7.736455 8.348721 8.378218 8.316129 9.884105 5.456468 3.941475 3.457328 3.458949 2.185820 2.189007 1.092548 8.115479 9.457760 8.329286 8.082103 8.074151 9.413135 8.128469 5.937949 10.273088 10.337246 7.264829 10.139704 4.370837 4.341339 0.000000 0.5265759 0.1458084 0.1264878 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 53071 LenC2= 9086 LenP2D= 28770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.33D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1665.26503492306 -1665.22438790315 0.040647019905 -1665.51198702396 -0.287599120810 -1665.52095183598 -0.008964812020 -1665.68119405092 -0.160242214938 -1665.68381891845 -0.002624867525 -1665.68494569823 -0.001126779785 -1665.68520302516 -0.000257326927 -1665.68520851308 -0.000005487920 -1665.68532591562 -0.000117402545 -1665.68532622171 -0.000000306080 -1665.68532621882 0.000000002882 -1665.68532635733 -0.000000138503 -1665.68532636659 -0.000000009260 -1665.68532636799 -0.000000001400 -1665.68532636800 -0.000000000016 -1665.68532636808 -0.000000000078 -1665.68532636804 0.000000000043 -1665.68532637 18 1.660536434649e+03 -7.022232401974e+03 2.148567909921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.99484636e-01 -1.09726994e+00 1.01827091e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015269176 -0.041420577 -0.015754966 -0.030920833 0.031823569 0.014592965 0.004702300 -0.019481372 -0.012625036 0.013642161 0.012765799 -0.018714928 0.021569686 0.060217949 -0.034097077 0.004061326 0.000108254 -0.001041486 -0.003694961 0.004316982 -0.003334229 0.002953295 0.004717324 0.009464850 0.004116783 -0.006576667 -0.002501925 -0.001895717 0.011708080 0.000038342 -0.001954730 0.007202617 0.009184673 -0.016497112 -0.057360979 0.032288289 0.009964473 0.002168470 0.002537390 0.000592629 0.007298616 0.000620955 0.003995507 -0.004225833 0.000153247 0.008268304 0.022638503 0.008457040 0.019466033 -0.016345298 -0.007789247 -0.004671819 -0.001932925 -0.000422853 0.005963588 -0.000749204 0.009670844 0.003889121 0.002798977 0.000623319 -0.001311447 -0.001802848 -0.002266660 -0.005828911 0.001766722 0.005449917 -0.003643482 -0.002561330 0.005588896 0.004881260 -0.001122025 0.001382842 -0.000044790 -0.000757045 -0.001237255 -0.004237776 -0.001071735 0.001184778 -0.004657150 -0.002461336 0.005894256 -0.002535789 -0.005002253 0.000418100 -0.010019542 -0.000669665 -0.003121382 -0.001665605 -0.003705780 -0.003804444 0.000184984 -0.000086994 -0.000108906 0.001174155 -0.001978802 -0.000693952 -0.000576766 -0.000219194 -0.000036359 0.060217949 0.013552225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1665.70901398018 -1665.70903624597 -0.000022265795 -1665.70903548967 0.000000756301 -1665.70903664037 -0.000001150694 -1665.70903663221 0.000000008160 -1665.70903665073 -0.000000018527 -1665.70903665108 -0.000000000344 -1665.70903665110 -0.000000000023 -1665.70903665107 0.000000000027 -1665.70903665 9 1.659554773146e+03 -6.978756932715e+03 2.127283592556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727492 -100.722573 -18.777854 -18.755001 -18.749377 -14.051134 -10.027664 -10.000159 -9.996964 -9.975445 -9.961012 -9.959501 -9.954404 -9.954344 -9.944483 -9.943807 -9.907720 -9.898229 -9.206460 -9.201535 -7.032384 -7.027491 -7.018411 -7.018046 -7.013537 -7.013034 -0.969281 -0.948124 -0.914205 -0.869070 -0.848542 -0.811574 -0.779556 -0.746334 -0.714967 -0.694485 -0.666804 -0.642472 -0.620823 -0.583905 -0.570617 -0.556873 -0.529461 -0.505874 -0.479839 -0.472620 -0.467094 -0.450422 -0.432180 -0.426220 -0.415843 -0.414111 -0.402675 -0.388739 -0.381763 -0.375398 -0.370273 -0.366609 -0.363284 -0.355826 -0.351759 -0.345783 -0.333797 -0.332735 -0.323488 -0.299407 -0.294771 -0.294288 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|33 H 1S|2S 0.74384 1.22401 0.97477 1.01008 1.09053 0.93089 1.80132 1.78351 1.80253 0.22728 0.22875 0.22778 0.90665 0.67908 0.91561 0.92544 0.59439 0.97577 0.74384 1.22401 0.97477 1.01011 1.09136 0.92893 1.79377 1.79124 1.80233 0.22788 0.22808 0.22778 0.81050 0.77819 0.91330 0.78041 0.73479 0.97110 1.13234 0.85950 0.94022 0.92582 1.08715 1.17148 1.18036 0.32723 0.43155 0.42874 1.13236 0.85947 0.94765 0.90683 1.25081 1.22384 0.96068 0.48465 0.43778 0.23237 1.13251 0.85918 0.97034 0.87285 1.28392 1.03624 1.05757 0.42739 0.25193 0.38090 1.15920 0.83103 0.81954 0.76685 0.96308 1.01012 1.12253 0.15988 0.20943 0.42309 1.17447 0.81397 0.73704 0.47887 0.73159 0.90063 0.88922 -0.02185 -0.04786 -0.00758 1.17447 0.81400 0.74187 0.58441 0.90468 0.83090 0.80279 0.09300 0.08691 0.10584 1.17421 0.81426 0.72126 0.73115 0.92450 0.87854 0.91845 0.24360 0.16656 0.21386 1.17422 0.81429 0.72242 0.71678 0.92515 0.89940 0.89316 0.21050 0.17892 0.18925 1.17438 0.81417 0.74100 0.62613 0.86663 0.96620 0.76358 0.09811 0.23795 0.07581 1.17451 0.81400 0.78710 0.25707 0.89727 0.83771 0.76292 0.07431 0.08551 0.14746 1.17438 0.81385 0.75454 0.48340 0.89906 0.91562 0.78103 -0.06991 -0.29399 0.23329 1.17436 0.81397 0.75195 0.56266 0.89803 0.96687 0.75646 -0.00585 0.21277 0.20047 1.17433 0.81399 0.74670 0.55600 0.91050 0.93140 0.78731 0.07738 0.11019 0.23556 1.17450 0.81393 0.74962 0.65156 0.93395 0.77542 0.82419 -0.03481 -0.04399 0.24620 1.17450 0.81396 0.74988 0.65596 0.87578 0.84174 0.81839 -0.04813 -0.05765 0.25194 1.17436 0.81404 0.75372 0.52382 0.95398 0.88717 0.78084 0.17031 -0.04715 0.20912 0.51048 0.20373 0.51045 0.25499 0.50596 0.23865 0.50969 0.28210 0.50912 0.27446 0.51094 0.27216 0.50605 0.22511 0.49656 0.18484 0.51527 0.27827 0.51650 0.26222 0.48528 0.15591 0.47932 0.16628 0.50313 0.19200 0.51211 0.23990 0.50596 0.20632 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 33 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.042247 -0.032387 -0.484397 -0.436447 -0.272835 -0.464756 0.351487 -0.138869 -0.786396 -0.724109 -0.363961 0.162141 0.308740 -0.331676 -0.343366 -0.090567 -0.076366 -0.220223 0.285790 0.234558 0.255388 0.208210 0.216412 0.216898 0.268837 0.318596 0.206460 0.221280 0.358811 0.354403 0.304872 0.247992 0.287726 0.00000 -4.87231637e-01 -1.19711842e+00 1.13379630e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2384 -3.0428 2.8818 4.3700 -137.8443 -128.0004 -119.4426 -4.6430 12.0284 1.8882 -9.4152 0.4287 8.9865 -4.6430 12.0284 1.8882 31.2508 22.9735 -12.0867 55.4230 -21.1482 58.0668 52.1487 1.0645 6.5769 9.6235 -8746.2832 -1839.3088 -651.5108 -116.7449 282.8098 -56.5105 24.0071 -100.0654 33.0193 -1755.5782 -1533.2681 -431.2887 77.8100 -6.6578 -36.2798 0 -1665.7090367 5.384E-9 2.71E-5 -6.9999625,0.3186967,6.6812658,-3.4519248,8.9427867,1.4038021 C01 [X(C12H15Cl2N1O3)] -0.4872316 -1.1971184 1.1337963 @ -0.000006481 -0.000020067 0.000011485 -0.000019929 0.000027416 -0.000005583 -0.000000317 0.000027820 -0.000017903 -0.000009835 -0.000054470 -0.000023865 -0.000010111 -0.000043687 0.000038981 -0.000004612 -0.000022813 0.000010197 -0.000037062 -0.000029001 -0.000024786 -0.000037376 -0.000010085 0.000029297 -0.000031700 0.000040080 0.000024151 0.000025285 -0.000031798 0.000016389 0.000003221 -0.000021510 -0.000024853 0.000012256 0.000044733 -0.000099210 0.000017248 0.000023072 0.000037370 0.000023917 0.000027776 0.000007177 -0.000022728 -0.000077158 -0.000000960 0.000071125 0.000054956 -0.000001461 0.000035425 -0.000049787 -0.000009788 -0.000078770 0.000008131 0.000011649 0.000013225 -0.000015524 -0.000008996 -0.000003193 -0.000008185 -0.000011148 0.000009726 -0.000001895 0.000000584 -0.000004678 0.000008968 -0.000002839 -0.000000061 0.000028007 0.000006433 -0.000007133 0.000005237 -0.000004106 -0.000008001 0.000011379 -0.000005955 0.000007762 -0.000005404 0.000025862 -0.000014240 0.000028536 -0.000023919 0.000012105 0.000000990 -0.000005528 0.000036830 -0.000013857 0.000023137 0.000015934 0.000030525 0.000033031 -0.000005979 -0.000003654 -0.000002895 0.000009108 0.000030939 -0.000000664 0.000009039 0.000010328 -0.000001287 277.03929999999986 AuxInfo=1/0/N:9,10,14,15,18,11,13,17,16,8,12,7,2,1,6,4,3,5/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.1/rA:33ClClOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s7;s7;s4s8;s5s6;s12;s13;s13;s1s15;s2s14;s16s17;s8;s9;s9;s9;s10;s10;s10;s6;s11;s11;s3;s4;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000186138 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H15Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.03929999999986 0 1 AuxInfo=1/0/N:9,10,14,15,18,11,13,17,16,8,12,7,2,1,6,4,3,5/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.1/rA:33ClClOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s7;s7;s4s8;s5s6;s12;s13;s13;s1s15;s2s14;s16s17;s8;s9;s9;s9;s10;s10;s10;s6;s11;s11;s3;s4;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15685.inp" -scrdir="/scratch/" chk=000186138-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 000186138 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000099 0.000033 0.009300 0.003083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.108571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.2095300838 226 516 226 76 76 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 33 33 33 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 0 277.03929999999986 AuxInfo=1/0/N:9,10,14,15,18,11,13,17,16,8,12,7,2,1,6,4,3,5/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.1/rA:33ClClOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s7;s7;s4s8;s5s6;s12;s13;s13;s1s15;s2s14;s16s17;s8;s9;s9;s9;s10;s10;s10;s6;s11;s11;s3;s4;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552695 0.000000 7.046330 8.444427 0.000000 9.747298 10.304240 2.757685 0.000000 6.469130 5.385377 3.796023 5.093681 0.000000 5.525433 6.476230 2.890380 4.936533 2.337180 0.000000 6.931273 7.800665 2.511947 3.886117 2.958724 1.502519 0.000000 7.598909 8.276668 1.482589 2.456349 3.103627 2.485553 1.566817 0.000000 7.072519 8.866063 3.004429 4.440693 4.425882 2.434395 1.546197 2.570950 0.000000 7.898148 7.949346 3.873124 4.470595 3.118330 2.497967 1.550186 2.560411 2.551415 0.000000 9.033854 9.750370 2.374297 1.462763 4.451422 3.893025 2.620810 1.537727 3.103267 3.166269 0.000000 5.371655 5.273635 3.529377 5.418552 1.273201 1.382403 2.565987 3.112436 3.778891 3.119261 4.603483 0.000000 4.108116 4.105754 4.597252 6.775770 2.426810 2.461767 3.902459 4.501056 4.843396 4.495260 6.025836 1.517067 0.000000 4.626815 2.786502 5.758022 7.693773 2.832252 3.704625 5.032252 5.542549 6.118632 5.335047 7.036558 2.496162 1.417113 0.000000 2.787481 4.626862 4.859899 7.369523 3.702859 2.942389 4.430965 5.096694 4.975005 5.296311 6.601196 2.586086 1.419238 2.456564 0.000000 1.820481 4.079472 6.174353 8.712119 4.842452 4.336261 5.829944 6.484024 6.319696 6.624870 7.994976 3.853571 2.433139 2.806452 1.407423 0.000000 4.084728 1.817528 6.888674 8.981461 4.227044 4.872627 6.287029 6.831298 7.233211 6.651675 8.348861 3.793538 2.431594 1.403976 2.809341 2.405113 0.000000 2.783907 2.780230 7.105114 9.471679 5.093423 5.166675 6.661211 7.272126 7.357244 7.244130 8.807254 4.364113 2.848926 2.466408 2.468672 1.408032 1.410382 0.000000 7.746638 7.704326 2.127641 2.682249 2.417053 2.737203 2.184609 1.106999 3.513678 2.750606 2.167853 2.844624 4.264420 5.078827 5.109862 6.441225 6.416002 7.037926 0.000000 8.162546 9.829550 3.510483 4.254134 5.142788 3.407815 2.191989 2.909278 1.102145 2.748476 2.870107 4.681812 5.856580 7.078960 6.065780 7.415668 8.245042 8.429217 3.886766 0.000000 6.740514 9.083466 2.586466 4.409229 4.823363 2.748386 2.194309 2.741076 1.104513 3.512122 3.293926 4.073962 4.981959 6.344839 4.882307 6.187938 7.371346 7.342722 3.765765 1.787700 0.000000 6.727957 8.704398 3.958760 5.528299 4.769238 2.627977 2.196148 3.531660 1.106788 2.852100 4.161899 3.959440 4.803347 6.057922 4.810225 6.060735 7.068330 7.106294 4.353371 1.776504 1.806335 0.000000 7.674317 7.787092 4.688137 5.539001 3.571516 2.717463 2.190108 3.521432 2.802578 1.104627 4.187248 3.351776 4.490144 5.286840 5.205642 6.445208 6.505351 7.042618 3.746762 3.075661 3.840128 2.655084 0.000000 8.893889 9.022752 4.226916 4.215145 4.064011 3.459153 2.195851 2.853614 2.791663 1.103988 2.879519 4.168163 5.577310 6.421558 6.336863 7.684637 7.749529 8.340063 3.166029 2.532285 3.774198 3.211920 1.785935 0.000000 8.076793 7.403072 4.143504 4.554298 2.482276 2.791424 2.199477 2.775062 3.514697 1.102372 3.483046 2.901817 4.306764 4.904073 5.350022 6.625340 6.275071 7.055931 2.505052 3.772832 4.362461 3.855206 1.790666 1.795363 0.000000 4.856224 6.601540 3.378469 5.660444 3.228862 1.021822 2.151943 3.259539 2.441158 3.179984 4.575927 2.072370 2.580120 3.932753 2.567257 3.906628 4.891786 4.921355 3.682213 3.522601 2.587835 2.307003 3.132970 4.083691 3.653496 0.000000 9.126899 10.401071 2.636052 2.122259 5.229175 4.193535 2.869398 2.184548 2.751687 3.562568 1.109743 5.153215 6.497515 7.635656 6.877664 8.270047 8.895483 9.212667 3.092520 2.287023 2.803265 3.815651 4.428239 3.169213 4.151734 4.666647 0.000000 9.685857 9.959363 3.361615 2.055147 4.585248 4.293067 2.918916 2.190816 3.519257 2.883496 1.101220 4.911631 6.407501 7.299832 7.135053 8.531619 8.664717 9.246954 2.511548 3.111994 3.991951 4.453337 3.912637 2.317963 3.103611 5.046284 1.805089 0.000000 6.296162 7.623534 0.988908 3.525093 3.365681 2.666687 2.814947 2.031860 3.494505 4.179811 3.229539 3.018526 3.883251 5.009110 4.119564 5.374462 6.069497 6.262223 2.300155 4.201464 3.072975 4.285807 4.905594 4.740645 4.305100 3.133619 3.597688 4.122679 0.000000 9.232340 10.108742 2.244723 0.994205 5.121442 4.842276 4.005211 2.509021 4.487867 4.882836 1.981991 5.315911 6.544965 7.516045 7.004702 8.302229 8.728747 9.114563 2.802162 4.472179 4.226867 5.581945 5.911840 4.797592 4.997115 5.485457 2.431632 2.857423 2.955794 0.000000 5.719700 2.947845 5.929864 7.518834 2.480418 3.984011 5.101194 5.504354 6.365635 5.155237 6.915494 2.651380 2.166851 1.093388 3.438501 3.899508 2.191056 3.463569 4.866672 7.227562 6.711115 6.387774 5.180922 6.195404 4.522497 4.437779 7.634080 7.045416 5.252215 7.448360 0.000000 2.888769 5.719881 4.327868 6.972001 4.076443 2.702725 4.064293 4.740772 4.319692 5.151897 6.168147 2.857609 2.205591 3.461345 1.094399 2.161564 3.902568 3.443833 4.979669 5.420873 4.060757 4.168119 5.100696 6.106491 5.405846 2.080212 6.289727 6.801711 3.681351 6.553700 4.358327 0.000000 2.924766 2.921945 8.126708 10.526986 6.159612 6.238014 7.736455 8.348721 8.378218 8.316129 9.884106 5.456468 3.941475 3.457328 3.458949 2.185820 2.189007 1.092548 8.115479 9.457759 8.329286 8.082103 8.074151 9.413136 8.128469 5.937949 10.273088 10.337246 7.264829 10.139705 4.370837 4.341339 0.000000 C12H15Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:9,10,14,15,18,11,13,17,16,8,12,7,2,1,6,4,3,5/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.1/rA:33ClClOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s7;s7;s4s8;s5s6;s12;s13;s13;s1s15;s2s14;s16s17;s8;s9;s9;s9;s10;s10;s10;s6;s11;s11;s3;s4;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5265760 0.1458084 0.1264878 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= 10731 NPrTT= 53071 LenC2= 9086 LenP2D= 28770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.33D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1665.31382125965 -1664.72417178653 0.589649473120 -1665.27538629128 -0.551214504745 -1665.66189279152 -0.386506500246 -1665.68718701885 -0.025294227331 -1665.70681084237 -0.019623823513 -1665.70838028456 -0.001569442191 -1665.70876671199 -0.000386427429 -1665.70883146426 -0.000064752270 -1665.70884378377 -0.000012319513 -1665.70884677095 -0.000002987177 -1665.70902639766 -0.000179626711 -1665.70902658111 -0.000000183453 -1665.70902635634 0.000000224770 -1665.70902668567 -0.000000329327 -1665.70902671209 -0.000000026423 -1665.70902671280 -0.000000000712 -1665.70902671291 -0.000000000112 -1665.70902671293 -0.000000000018 -1665.70902671 19 1.659554839699e+03 -6.978757054332e+03 2.127283657836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858043. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.54D+02 8.50D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.20D+02 2.00D+00. 99 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.42D-01 2.05D-01. 99 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 9.01D-04 2.96D-03. 69 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.38D-07 4.29D-05. 9 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.98D-11 3.27D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 3.80D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 476 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.152 -2.467 181.818 -10.194 0.597 103.999 348.373 -2.093 375.718 -17.608 9.508 162.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2333.400S Mon Oct 9 23:56:12 2017 -100.72749 -100.72257 -18.77786 -18.75501 -18.74937 -14.05114 -10.02767 -10.00016 -9.99696 -9.97544 -9.96101 -9.95950 -9.95440 -9.95434 -9.94448 -9.94381 -9.90771 -9.89823 -9.20646 -9.20153 -7.03238 -7.02749 -7.01841 -7.01804 -7.01354 -7.01303 -0.96928 -0.94812 -0.91420 -0.86907 -0.84854 -0.81157 -0.77956 -0.74633 -0.71497 -0.69448 -0.66680 -0.64247 -0.62082 -0.58390 -0.57062 -0.55687 -0.52946 -0.50587 -0.47984 -0.47262 -0.46709 -0.45042 -0.43218 -0.42622 -0.41584 -0.41411 -0.40268 -0.38874 -0.38176 -0.37540 -0.37027 -0.36661 -0.36328 -0.35582 -0.35176 -0.34578 -0.33380 -0.33273 -0.32349 -0.29941 -0.29477 -0.29429 -0.28605 -0.27504 -0.25635 -0.24890 -0.24576 -0.23667 -0.22424 -0.21160 -0.10317 -0.07635 -0.05410 -0.02223 -0.01165 0.01827 0.03616 0.05857 0.06645 0.08157 0.08874 0.09519 0.10466 0.11157 0.11456 0.12297 0.12462 0.13493 0.13551 0.14378 0.15202 0.15635 0.16212 0.17063 0.17517 0.18327 0.19918 0.19955 0.20689 0.22583 0.23197 0.24271 0.24704 0.25285 0.25712 0.26497 0.27907 0.28131 0.29509 0.29919 0.30707 0.31178 0.32191 0.33121 0.33434 0.34186 0.34317 0.35670 0.36443 0.36521 0.37351 0.37685 0.38365 0.40018 0.40789 0.40966 0.41732 0.43032 0.43417 0.45115 0.45850 0.46364 0.47622 0.48900 0.50940 0.51477 0.51974 0.53706 0.55436 0.58509 0.58749 0.59926 0.61517 0.62606 0.63799 0.65322 0.66106 0.67053 0.68282 0.68494 0.69084 0.72362 0.75655 0.76753 0.77870 0.79495 0.81360 0.84305 0.84705 0.86315 0.87723 0.88350 0.89596 0.91256 0.92842 0.93750 0.94972 0.95904 0.97139 0.98738 1.00374 1.02137 1.04965 1.05771 1.06686 1.08520 1.09845 1.11436 1.11877 1.13237 1.15807 1.19151 1.20595 1.21446 1.23770 1.26416 1.28386 1.29982 1.32843 1.38937 1.49701 1.67779 1.69652 1.72174 5.84882 5.86010 5.87758 5.88559 5.89173 5.89762 8.76125 8.83218 22.23918 22.46361 22.47823 22.48315 22.55926 22.58768 22.62598 22.62902 22.63442 22.63626 22.65692 22.74549 31.51069 41.48896 41.51520 41.56002 217.65742 217.74242 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 33 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.042257 -0.032387 -0.484382 -0.436454 -0.272815 -0.464738 0.351534 -0.138946 -0.786330 -0.724066 -0.363957 0.162069 0.308790 -0.331743 -0.343361 -0.090541 -0.076363 -0.220240 0.285790 0.234539 0.255380 0.208195 0.216406 0.216885 0.268821 0.318588 0.206465 0.221290 0.358814 0.354401 0.304900 0.247983 0.287728 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O O N C C C C C C C C C C C C -0.042257 -0.032387 -0.125568 -0.082053 -0.272815 -0.146150 0.351534 0.146845 -0.088215 -0.021953 0.063798 0.162069 0.308790 -0.026843 -0.095379 -0.090541 -0.076363 0.067488 0.00000 4.81137105e-01 1.23628107e+00 1.09354424e+00 2.25152444e+02 -2.46743032e+00 1.81818324e+02 -1.01938063e+01 5.96686761e-01 1.03998815e+02 -8.5045 -4.0484 -0.0023 -0.0013 -0.0008 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