Gaussian 09 GINC-KIMIK2133 CBGUSER 000035442 EM64L-G09RevD.01 5-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 225.5868999999999 0 1 AuxInfo=1/0/N:8,12,13,11,14,15,9,5,6,10,16,7,1,4,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:30ClOO1NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s4;s7;;s9s10;s10;s10;s12;s13;s1s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2998.inp" -scrdir="/scratch/" chk=000035442.chk nprocshared=8 mem=31GB #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 000035442 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 35 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 6 30 7 5 7 8 6 17 18 19 20 9 21 22 23 11 24 11 12 13 25 14 26 15 27 16 28 16 29 1.7209 1.4215 0.9724 1.2319 1.4617 1.3978 1.4572 1.5204 1.0972 1.0948 1.0942 1.0948 1.4927 1.094 1.0935 1.093 1.3414 1.0806 1.4735 1.3854 1.3855 1.0878 1.3948 1.0853 1.3949 1.0867 1.3949 1.0871 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 7 4 4 4 6 6 17 2 2 2 5 5 19 3 3 4 4 4 4 21 21 22 7 7 11 11 11 12 9 9 10 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 7 8 8 6 17 18 17 18 18 5 19 20 19 20 20 4 9 9 21 22 23 22 23 23 11 24 24 12 13 13 10 25 25 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 107.0568 125.0646 115.5277 119.3897 110.6718 109.0576 110.9555 110.2501 110.6463 105.1113 108.7432 108.568 108.3607 111.7515 111.1336 108.1953 124.0947 119.7743 116.1173 108.8294 109.1581 111.8479 109.5944 108.678 108.7096 119.5165 118.2819 122.1919 119.3201 119.328 121.3519 124.58 120.0458 115.3714 119.3247 123.2932 117.3667 119.3231 121.54 119.1368 120.002 119.2317 120.7656 120.0009 119.1973 120.8018 120.0198 119.9828 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 4 4 4 17 17 17 18 18 18 3 3 4 4 7 7 24 24 12 12 13 13 11 11 13 13 11 11 12 12 10 10 26 26 10 10 27 27 12 12 28 28 13 13 29 29 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 19 20 6 17 18 6 17 18 3 9 3 9 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 11 24 11 24 10 25 10 25 9 25 9 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 1 15 1 15 1 14 1 14 179.7992 -58.4107 58.8835 -90.0074 148.5443 33.226 88.434 -33.0142 -148.3326 178.3838 -0.2646 -0.0021 -178.6504 60.2355 -59.3396 -179.681 -121.2286 119.1963 -1.1451 179.262 59.4321 -61.5429 -59.9959 -179.8258 59.1992 55.8499 -63.98 175.045 28.4415 -150.4521 -152.8481 28.2584 -178.5311 2.0996 0.3176 -179.0518 20.0106 -160.5936 -160.0887 19.3072 179.921 1.3857 0.0224 -178.5129 -179.9159 0.1619 -0.0173 -179.9395 -0.017 -179.7162 178.6044 -1.0947 0.0068 -179.9683 179.9309 -0.0442 179.9582 0.007 -0.3473 179.7014 -179.9531 -0.0018 0.0216 179.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 41418 LenC2= 7105 LenP2D= 23083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.12D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00491 0.00506 0.00853 0.01044 0.01110 0.01380 0.01864 0.01906 0.01968 0.02155 0.02157 0.02158 0.02159 0.02183 0.02205 0.02221 0.02258 0.02269 0.02880 0.04622 0.05023 0.05644 0.05681 0.06132 0.07424 0.07708 0.09422 0.11120 0.13145 0.13501 0.14973 0.15969 0.16000 0.16001 0.16001 0.16022 0.16037 0.16111 0.16398 0.16737 0.20797 0.21934 0.22017 0.22221 0.22432 0.23313 0.24282 0.24747 0.24997 0.25104 0.25247 0.26042 0.28584 0.30834 0.33217 0.34067 0.34241 0.34352 0.34394 0.34441 0.34490 0.34812 0.35099 0.35155 0.35194 0.35309 0.35562 0.35933 0.36231 0.37041 0.37548 0.42399 0.42913 0.43443 0.43662 0.46476 0.46860 0.47959 0.50477 0.51681 0.53406 0.57163 0.85453 RFO step: Lambda=-1.23764675D-07. 1 2 3 0.00115343 0.00000135 0.00000000 0.00000131 0.00000016 0.00000016 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.44257 2.77706 1.86968 2.41476 2.78829 2.64779 2.78734 2.91156 2.08688 2.08449 2.09836 2.09858 2.82448 2.09156 2.09127 2.07960 2.58331 2.06824 2.77688 2.69559 2.69244 2.07839 2.65989 2.06967 2.66469 2.07153 2.66715 2.06707 2.66062 2.06647 1.91712 2.17703 2.03765 2.06811 1.96529 1.89184 1.94574 1.88981 1.90961 1.85748 1.83972 1.94278 1.94685 1.92243 1.91916 1.89280 2.11239 2.11785 2.05294 1.93141 1.93580 1.88579 1.89577 1.90579 1.90905 2.08293 2.09005 2.11020 2.15617 2.06889 2.05813 2.22493 2.01710 2.04115 2.11634 2.09720 2.06965 2.12255 2.08045 2.08018 2.07557 2.10909 2.09853 2.06940 2.11040 2.10338 2.07735 2.08146 2.12438 3.10983 -1.08928 1.02751 -1.45467 2.73820 0.69938 1.65611 -0.43421 -2.47303 3.11955 -0.02382 0.00926 -3.13411 1.14455 -0.96073 -3.05298 -2.02585 2.15205 0.05981 -3.10984 1.07582 -1.00923 -1.01835 -3.11587 1.08227 0.99932 -1.09821 3.09993 0.00203 3.13987 -3.13778 0.00006 3.13754 -0.00486 -0.00025 3.14053 -0.01036 3.13205 3.13332 -0.00745 -3.14102 -0.00243 -0.00151 3.13708 3.14097 -0.00012 0.00135 -3.13975 0.00039 3.14021 -3.13825 0.00157 -0.00007 -3.14111 3.14102 -0.00002 -3.14158 0.00096 0.00178 -3.13887 3.14143 -0.00111 -0.00071 3.13993 0.00004 -0.00001 -0.00005 0.00004 -0.00004 -0.00005 -0.00001 -0.00005 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 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 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 0.00002 0.00005 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00005 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00009 0.00001 0.00002 0.00003 0.00002 0.00000 -0.00007 -0.00004 0.00011 0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00003 -0.00003 0.00005 -0.00002 0.00007 -0.00002 -0.00005 0.00004 -0.00007 0.00003 0.00003 -0.00006 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00008 0.00007 0.00010 0.00069 0.00069 0.00067 0.00033 0.00033 0.00030 -0.00006 -0.00026 0.00031 0.00011 0.00066 0.00066 0.00066 0.00032 0.00032 0.00032 0.00002 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00004 0.00006 0.00002 -0.00036 -0.00031 -0.00017 -0.00012 -0.00003 -0.00007 -0.00008 -0.00012 -0.00052 -0.00048 -0.00052 -0.00048 -0.00003 -0.00010 -0.00003 -0.00011 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00002 0.00009 0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00021 0.00001 -0.00005 0.00013 -0.00003 -0.00011 -0.00003 -0.00007 -0.00003 -0.00007 -0.00008 -0.00005 -0.00010 -0.00001 -0.00009 -0.00005 0.00003 0.00003 -0.00008 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 0.00008 -0.00015 0.00004 0.00011 0.00005 0.00016 -0.00004 0.00006 -0.00025 0.00003 0.00005 0.00004 -0.00012 -0.00008 0.00002 0.00009 0.00007 -0.00001 -0.00006 0.00003 -0.00025 0.00017 0.00003 -0.00020 0.00023 0.00011 0.00000 -0.00010 -0.00014 0.00005 0.00010 -0.00012 0.00004 0.00008 -0.00006 -0.00004 0.00010 -0.00005 -0.00001 0.00006 -0.00002 0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00005 -0.00003 0.00009 0.00123 0.00119 0.00125 -0.00001 -0.00023 -0.00034 -0.00017 -0.00039 -0.00050 0.00050 0.00024 0.00066 0.00041 0.00275 0.00286 0.00262 0.00259 0.00270 0.00246 0.00064 0.00061 0.00054 0.00092 0.00089 0.00081 0.00085 0.00082 0.00075 -0.00029 -0.00025 -0.00003 0.00000 0.00029 0.00024 0.00025 0.00020 0.00034 0.00038 0.00039 0.00044 0.00011 0.00011 0.00005 0.00006 -0.00010 -0.00010 -0.00005 -0.00005 -0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00006 -0.00005 0.00001 -0.00001 0.00005 0.00003 0.00028 0.00001 -0.00004 0.00018 -0.00004 -0.00009 -0.00002 -0.00004 -0.00002 -0.00009 -0.00007 -0.00004 -0.00013 0.00000 -0.00009 -0.00005 0.00005 0.00001 -0.00014 0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 0.00003 -0.00011 0.00002 0.00008 0.00003 0.00017 -0.00005 0.00007 -0.00025 0.00006 -0.00004 0.00005 -0.00010 -0.00004 0.00004 0.00009 0.00000 -0.00005 0.00005 0.00004 -0.00024 0.00012 0.00002 -0.00019 0.00025 0.00008 0.00004 -0.00012 -0.00007 0.00003 0.00004 -0.00008 -0.00003 0.00011 -0.00003 -0.00009 0.00012 -0.00001 -0.00005 0.00006 -0.00004 0.00004 0.00000 -0.00006 0.00006 0.00000 -0.00006 -0.00004 0.00010 0.00131 0.00126 0.00134 0.00068 0.00047 0.00033 0.00015 -0.00006 -0.00020 0.00043 -0.00001 0.00097 0.00052 0.00341 0.00352 0.00328 0.00291 0.00303 0.00278 0.00066 0.00065 0.00054 0.00093 0.00092 0.00081 0.00090 0.00089 0.00078 -0.00065 -0.00057 -0.00021 -0.00012 0.00026 0.00017 0.00017 0.00008 -0.00019 -0.00010 -0.00013 -0.00004 0.00008 0.00001 0.00002 -0.00005 -0.00007 -0.00008 -0.00002 -0.00002 -0.00002 0.00001 0.00005 0.00008 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00001 3.44286 2.77706 1.86964 2.41493 2.78826 2.64770 2.78731 2.91152 2.08686 2.08440 2.09829 2.09855 2.82435 2.09155 2.09118 2.07955 2.58337 2.06825 2.77675 2.69560 2.69247 2.07839 2.65985 2.06967 2.66467 2.07151 2.66713 2.06703 2.66058 2.06644 1.91715 2.17692 2.03767 2.06819 1.96532 1.89201 1.94568 1.88988 1.90935 1.85754 1.83968 1.94283 1.94675 1.92239 1.91920 1.89289 2.11239 2.11780 2.05299 1.93145 1.93556 1.88591 1.89578 1.90560 1.90930 2.08301 2.09009 2.11007 2.15610 2.06892 2.05817 2.22485 2.01707 2.04126 2.11631 2.09711 2.06977 2.12254 2.08040 2.08025 2.07553 2.10913 2.09852 2.06934 2.11046 2.10338 2.07729 2.08142 2.12448 3.11115 -1.08802 1.02885 -1.45399 2.73866 0.69970 1.65627 -0.43426 -2.47322 3.11998 -0.02384 0.01023 -3.13359 1.14796 -0.95721 -3.04970 -2.02294 2.15508 0.06259 -3.10918 1.07647 -1.00869 -1.01742 -3.11496 1.08308 1.00021 -1.09732 3.10071 0.00138 3.13930 -3.13798 -0.00006 3.13780 -0.00469 -0.00008 3.14061 -0.01055 3.13195 3.13319 -0.00749 -3.14094 -0.00242 -0.00149 3.13704 3.14090 -0.00020 0.00133 -3.13976 0.00037 3.14022 -3.13820 0.00164 -0.00006 -3.14112 3.14104 -0.00002 3.14159 0.00097 0.00174 -3.13888 3.14144 -0.00112 -0.00068 3.13994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000019 0.006171 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.074423e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 6 30 7 5 7 8 6 17 18 19 20 9 21 22 23 11 24 11 12 13 25 14 26 15 27 16 28 16 29 1.8217 1.4696 0.9894 1.2778 1.4755 1.4011 1.475 1.5407 1.1043 1.1031 1.1104 1.1105 1.4947 1.1068 1.1066 1.1005 1.367 1.0945 1.4695 1.4264 1.4248 1.0998 1.4076 1.0952 1.4101 1.0962 1.4114 1.0938 1.4079 1.0935 -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 = -0.0001|-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 = -0.0001|-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 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 6 5 5 7 4 4 4 6 6 17 2 2 2 5 5 19 3 3 4 4 4 4 21 21 22 7 7 11 11 11 12 9 9 10 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 7 8 8 6 17 18 17 18 18 5 19 20 19 20 20 4 9 9 21 22 23 22 23 23 11 24 24 12 13 13 10 25 25 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 109.8429 124.7347 116.7488 118.4938 112.6029 108.3945 111.4824 108.2784 109.4123 106.4258 105.4084 111.3132 111.5462 110.1473 109.9597 108.4495 121.031 121.344 117.6249 110.6615 110.9134 108.0479 108.6194 109.1935 109.3804 119.3432 119.751 120.9054 123.5392 118.5386 117.9221 127.4791 115.5715 116.9494 121.2572 120.1606 118.582 121.6133 119.2009 119.1858 118.9215 120.8417 120.2367 118.5682 120.9168 120.515 119.0236 119.2587 121.7178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 4 4 4 17 17 17 18 18 18 3 3 4 4 7 7 24 24 12 12 13 13 11 11 13 13 11 11 12 12 10 10 26 26 10 10 27 27 12 12 28 28 13 13 29 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 19 20 6 17 18 6 17 18 3 9 3 9 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 11 24 11 24 10 25 10 25 9 25 9 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 1 15 1 15 1 14 1 178.1803 -62.4112 58.8721 -83.3464 156.887 40.0713 94.8883 -24.8782 -141.694 178.737 -1.3649 0.5306 -179.5712 65.5777 -55.0458 -174.9227 -116.0729 123.3036 3.4267 -178.1809 61.6399 -57.8243 -58.3472 -178.5263 62.0094 57.2566 -62.9226 177.6132 0.1164 179.9011 -179.7814 0.0033 179.7679 -0.2787 -0.0142 179.9392 -0.5937 179.4535 179.526 -0.4268 -179.9673 -0.1392 -0.0864 179.7417 179.9643 -0.0071 0.0773 -179.8941 0.0225 179.9206 -179.8083 0.0899 -0.0042 -179.9726 179.9672 -0.0012 180.0007 0.0548 0.1019 -179.844 179.9905 -0.0637 -0.041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.5868999999999 AuxInfo=1/0/N:8,12,13,11,14,15,9,5,6,10,16,7,1,4,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:30ClOO1NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s4;s7;;s9s10;s10;s10;s12;s13;s1s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.362253 0.000000 8.746555 5.725041 0.000000 9.179155 3.685119 2.324207 0.000000 9.020061 2.391935 3.672335 1.461709 0.000000 9.238897 1.421538 4.412384 2.453013 1.520399 0.000000 8.270700 4.581022 1.231925 1.397774 2.537308 3.343805 0.000000 10.593609 4.465903 2.814521 1.457163 2.468949 3.247806 2.464993 0.000000 6.816890 4.483619 2.360497 2.453305 2.898186 3.519707 1.492657 3.805676 0.000000 4.491710 6.301728 4.274572 4.913180 5.149847 5.668796 3.846531 6.246870 2.492831 0.000000 5.965195 5.725687 2.820956 3.634776 4.162621 4.844698 2.449570 4.878885 1.341424 1.473486 0.000000 4.000099 5.837970 5.049090 5.286245 5.227557 5.417271 4.419097 6.699324 2.942597 1.385449 2.467786 0.000000 3.999765 7.587571 5.136748 6.020132 6.326847 6.981973 4.899325 7.281922 3.698050 1.385482 2.467913 2.415874 0.000000 2.703502 6.822129 6.414721 6.647256 6.475370 6.591394 5.809364 8.073751 4.328124 2.399556 3.746847 1.394822 2.789624 0.000000 2.702917 8.368522 6.484018 7.244652 7.391449 7.927728 6.182615 8.563441 4.873413 2.399643 3.747010 2.789653 1.394912 2.415866 0.000000 1.720877 8.032293 7.030194 7.513793 7.455498 7.758767 6.564862 8.911345 5.126283 2.770833 4.244318 2.415969 2.415943 1.394872 1.394766 0.000000 9.876202 2.653475 4.383324 2.094665 1.097152 2.161038 3.359832 2.551437 3.878353 6.069477 5.072014 6.198012 7.165748 7.405308 8.232432 8.337776 0.000000 8.136849 2.626402 3.941183 2.116540 1.094770 2.164238 2.730022 3.349465 2.570471 4.465290 3.682131 4.515094 5.587229 5.685758 6.569648 6.611798 1.740265 0.000000 8.544369 2.051488 4.185776 2.729895 2.177582 1.094187 3.172897 3.716952 3.079421 5.062098 4.344417 4.690321 6.427213 5.855312 7.320902 7.076986 3.082284 2.552207 0.000000 10.237636 2.049370 4.652462 2.737273 2.170388 1.094833 3.768758 3.037724 4.268562 6.553061 5.607299 6.357576 7.867780 7.563238 8.870577 8.737148 2.508456 3.077689 1.773145 0.000000 11.059299 4.742180 3.568587 2.085495 2.722213 3.747367 3.177140 1.094034 4.417916 6.766706 5.429801 7.274000 7.715580 8.616651 8.992646 9.392867 2.376143 3.502098 4.416277 3.586362 0.000000 11.138740 4.186636 3.549454 2.089209 2.720248 2.989708 3.168160 1.093465 4.401240 6.891840 5.583062 7.172518 8.026763 8.532084 9.261856 9.485032 2.762287 3.766190 3.511459 2.428568 1.787442 0.000000 10.821328 5.456202 2.388605 2.122113 3.415317 4.156579 2.558063 1.092993 4.041838 6.367048 4.920829 6.970199 7.305477 8.362517 8.644047 9.110451 3.603938 4.186372 4.435635 3.922963 1.776917 1.776806 0.000000 6.640893 3.657077 3.265744 2.690918 2.597767 2.900218 2.219068 4.126531 1.080619 2.769576 2.124074 2.699426 4.099373 4.021535 5.068677 5.037423 3.640154 2.146810 2.364921 3.803080 4.721401 4.530663 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8.132129 8.329840 8.946620 7.042869 9.405525 5.810660 3.381013 4.612586 3.876582 2.146322 3.406300 1.087006 2.163255 9.127308 7.494417 8.370417 9.885277 9.787282 10.159329 9.430206 6.084507 4.717887 4.960960 2.454282 4.313410 0.000000 9.671269 0.972402 6.297298 4.383732 3.230080 1.943515 5.209556 5.089503 5.081579 6.819064 6.314072 6.213778 8.145135 7.126619 8.861271 8.411027 3.537633 3.521204 2.270166 2.270405 5.465431 4.649617 6.034297 4.201275 7.189396 5.243708 8.765088 6.983478 9.912437 0.000000 0.9207183 0.1671903 0.1449620 -9.96555 -9.95488 -9.94118 -9.92219 -9.92100 -9.92011 -9.91976 -9.91698 -9.91677 -9.91411 -9.90637 -9.19292 -7.01820 -7.00488 -7.00418 -0.96143 -0.95790 -0.86296 -0.83752 -0.79055 -0.73071 -0.70110 -0.69825 -0.67699 -0.64147 -0.59170 -0.57870 -0.56724 -0.53064 -0.50401 -0.48060 -0.47364 -0.45533 -0.44050 -0.43022 -0.42609 -0.42147 -0.40749 -0.39476 -0.39234 -0.37477 -0.37256 -0.36523 -0.35413 -0.34648 -0.33812 -0.33165 -0.32460 -0.31737 -0.31170 -0.29641 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74381 1.22405 0.97432 1.00994 1.08772 0.92298 1.78626 1.80026 1.80250 0.22805 0.22717 0.22745 0.72049 0.89578 0.91918 0.58713 0.88505 0.95895 1.13229 0.85954 0.94278 0.90130 1.35783 0.97238 1.13610 0.52179 0.20228 0.40058 1.13244 0.85927 0.96863 0.84388 1.30486 1.05484 1.04964 0.45200 0.22628 0.36407 1.15917 0.83113 0.81840 0.68396 0.96046 0.97388 1.15481 0.06909 0.10784 0.37962 1.17426 0.81421 0.73560 0.63337 0.98249 0.78073 0.90144 0.21526 0.03758 0.12058 1.17435 0.81425 0.75100 0.57781 0.96644 0.74501 0.90572 0.24358 0.02083 0.14745 1.17447 0.81406 0.78888 0.21734 0.89039 0.85786 0.77084 0.09815 0.06536 0.14372 1.17420 0.81434 0.73441 0.69104 0.79873 0.95661 0.95716 0.09600 0.20744 0.20650 1.17433 0.81395 0.75457 0.51846 0.91652 0.93844 0.78604 0.04347 0.09858 0.26617 1.17431 0.81390 0.76105 0.36665 0.92252 0.90755 0.80900 -0.13186 -0.23634 0.10053 1.17441 0.81386 0.75885 0.55851 0.92292 0.95890 0.72795 0.01431 0.15652 0.22000 1.17433 0.81397 0.75341 0.53624 0.93184 0.90671 0.80309 0.13744 0.10614 0.21129 1.17434 0.81402 0.75411 0.53453 0.91998 0.92307 0.79628 0.06196 0.19830 0.21534 1.17435 0.81402 0.75223 0.51143 0.91150 0.92186 0.80002 -0.04257 0.18254 0.19833 1.17435 0.81404 0.75224 0.51376 0.94215 0.89082 0.80142 0.11714 0.00723 0.20075 1.17436 0.81398 0.75421 0.60384 0.82009 0.92297 0.86085 -0.03720 0.05111 0.20983 0.51553 0.24115 0.51609 0.22453 0.52457 0.26263 0.52361 0.27280 0.51647 0.25566 0.51806 0.26167 0.50699 0.21130 0.52418 0.24130 0.51535 0.21637 0.52032 0.24018 0.51812 0.23036 0.51647 0.22966 0.51612 0.22811 0.49815 0.15053 2.1738 2.5738 -0.2807 3.3806 -94.8475 -103.2945 -102.5079 12.3562 -3.7463 -13.8390 5.3691 -3.0779 -2.2912 12.3562 -3.7463 -13.8390 205.4180 -0.9237 0.1154 6.8117 -17.7843 -3.2632 35.1452 -4.1194 -17.3434 -20.9229 -7339.8820 -1278.1808 -233.3366 243.9418 -80.1185 227.2241 -118.5100 15.7881 12.4211 -1422.5965 -1270.7196 -257.4739 -134.0944 -74.2990 54.4265 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 0 225.5868999999999 AuxInfo=1/0/N:8,12,13,11,14,15,9,5,6,10,16,7,1,4,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:30ClOO1NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s4;s7;;s9s10;s10;s10;s12;s13;s1s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.793362 0.000000 8.932495 5.809434 0.000000 9.508761 3.736549 2.332815 0.000000 9.468312 2.395127 3.706401 1.475501 0.000000 9.485266 1.469555 4.460232 2.509673 1.540734 0.000000 8.497043 4.617975 1.277835 1.401149 2.548770 3.344182 0.000000 10.900728 4.580138 2.770890 1.474995 2.512326 3.396863 2.471986 0.000000 7.067409 4.520146 2.419469 2.477764 2.937177 3.485146 1.494652 3.833460 0.000000 4.652041 6.394035 4.294999 5.019812 5.332715 5.615685 3.880420 6.331198 2.544150 0.000000 6.120426 5.759436 2.831029 3.720175 4.304157 4.750272 2.470889 4.942183 1.367031 1.469464 0.000000 4.103258 5.973334 5.286854 5.450061 5.372206 5.507733 4.579876 6.880308 3.091162 1.426445 2.551529 0.000000 4.102755 7.790182 5.055309 6.206682 6.676274 6.958440 4.941769 7.411701 3.788297 1.424778 2.487934 2.442976 0.000000 2.793862 7.055966 6.635769 6.850669 6.697784 6.744529 5.981059 8.286246 4.496095 2.469729 3.835171 1.407553 2.824526 0.000000 2.794314 8.662600 6.455286 7.474953 7.794149 7.985477 6.268590 8.739424 5.009050 2.474795 3.797714 2.832515 1.410095 2.462473 0.000000 1.821731 8.321668 7.113909 7.728957 7.781412 7.871708 6.683791 9.102093 5.270269 2.830318 4.298782 2.427909 2.422694 1.411396 1.407939 0.000000 10.453751 2.595136 4.417114 2.103571 1.104330 2.158863 3.394126 2.553045 3.961531 6.366198 5.321330 6.373044 7.705725 7.673983 8.823669 8.788309 0.000000 8.727308 2.602882 4.021659 2.141481 1.103065 2.172634 2.782297 3.373246 2.681528 4.814451 3.985385 4.677743 6.199373 5.949022 7.219436 7.091481 1.767828 0.000000 8.591765 2.139810 4.242661 2.791908 2.187555 1.110402 3.152983 3.892676 2.963452 4.807991 4.063311 4.705353 6.110358 5.912784 7.093979 6.988216 3.085886 2.534752 0.000000 10.373679 2.142788 4.625124 2.759619 2.185238 1.110523 3.712741 3.189889 4.177188 6.388688 5.402739 6.422818 7.662053 7.677106 8.751374 8.736747 2.509438 3.093494 1.801872 0.000000 11.456315 4.929369 3.489345 2.133703 2.842394 3.983141 3.182907 1.106804 4.458775 6.941772 5.587061 7.428393 8.041069 8.820784 9.349971 9.673764 2.506111 3.556913 4.639116 3.867002 0.000000 11.490527 4.343962 3.570654 2.136728 2.768706 3.197722 3.229045 1.106650 4.488796 6.984735 5.636569 7.453746 8.095866 8.845244 9.400312 9.710574 2.682685 3.811154 3.802882 2.647665 1.797729 0.000000 10.957725 5.530682 2.244327 2.095814 3.424606 4.235144 2.492184 1.100478 3.982561 6.313212 4.857209 7.071263 7.230789 8.472567 8.610769 9.138257 3.617242 4.186104 4.525065 3.991552 1.799149 1.801105 0.000000 6.940221 3.733169 3.386916 2.703179 2.562798 2.973337 2.248411 4.174049 1.094463 2.832414 2.145588 2.837300 4.230748 4.205931 5.259006 5.225667 3.596097 2.038632 2.468922 3.878307 4.707586 4.711081 4.577061 0.000000 6.660810 6.546443 2.414070 3.983800 4.875883 5.392777 2.592899 4.963039 2.091974 2.198607 1.099836 3.507382 2.662471 4.668205 4.071481 4.870358 5.837027 4.718986 4.754685 5.885694 5.635220 5.703646 4.634466 3.083531 0.000000 4.951574 4.984675 5.210863 4.905187 4.578880 4.672714 4.284888 6.375163 2.821538 2.191826 2.802412 1.095220 3.443250 2.157718 3.927602 3.414790 5.537522 3.819169 3.956626 5.661692 6.873770 6.886128 6.725100 2.202152 3.884103 0.000000 4.961646 8.322116 4.765488 6.292286 6.985440 7.341379 4.933694 7.344737 4.049073 2.180740 2.682503 3.438071 1.096205 3.920728 2.167391 3.415444 7.994246 6.628930 6.526245 7.934812 7.993596 8.059872 7.003858 4.722411 2.386183 4.354378 0.000000 2.918898 7.074268 7.456705 7.392084 7.031069 6.987357 6.677465 8.857995 5.184028 3.463416 4.728732 2.180907 3.918308 1.093844 3.448803 2.177939 7.949285 6.217412 6.203614 7.969883 9.348575 9.362801 9.154821 4.690741 5.642388 2.492407 5.014497 0.000000 2.926055 9.724536 7.166656 8.387913 8.798691 9.001431 7.123357 9.591319 5.952749 3.467098 4.671162 3.926012 2.183733 3.450975 1.093528 2.177528 9.828460 8.254323 8.096232 9.726058 10.211563 10.268493 9.374662 6.289485 4.752608 5.021046 2.506570 4.347499 0.000000 10.016120 0.989390 6.461132 4.504487 3.277324 2.031147 5.311202 5.293017 5.153833 6.852432 6.310189 6.367313 8.212581 7.358108 9.017093 8.620694 3.504977 3.530957 2.433953 2.416107 5.732305 4.914717 6.198595 4.372432 7.103421 5.399853 8.772255 7.312590 10.068350 0.000000 0.9253769 0.1578660 0.1368763 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 41418 LenC2= 7049 LenP2D= 22804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1129.59957311152 -1129.50894918988 0.090623921635 -1129.78413320983 -0.275184019943 -1129.85750755235 -0.073374342522 -1129.93503453078 -0.077526978432 -1129.94023633761 -0.005201806829 -1129.94105316045 -0.000816822840 -1129.94125138664 -0.000198226186 -1129.94126456539 -0.000013178754 -1129.94145616347 -0.000191598084 -1129.94145552546 0.000000638012 -1129.94145654254 -0.000001017081 -1129.94145653888 0.000000003663 -1129.94145658028 -0.000000041399 -1129.94145658253 -0.000000002251 -1129.94145658281 -0.000000000285 -1129.94145658284 -0.000000000031 -1129.94145658283 0.000000000009 -1129.94145658 18 1.126478343840e+03 -4.859244160669e+03 1.501030096433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.55244668e-01 1.01261686e+00 -1.10431723e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 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 -0.042001458 0.018010212 0.000555847 -0.003862220 0.019673293 0.023219015 0.012549863 -0.055124190 -0.015249359 -0.003816873 -0.010186361 -0.001617096 -0.005205652 -0.002428811 0.001544580 0.003401731 -0.006112577 -0.006864323 -0.009278784 0.050383511 0.012934110 0.002606400 -0.000600581 0.000386642 0.020024616 0.001632051 0.001028580 0.044247139 -0.015051888 -0.001995544 -0.023155820 -0.004021990 0.002144705 -0.014423621 0.021854491 -0.006641724 -0.016487620 -0.007420387 0.004334625 0.003008498 0.013574619 -0.006099512 -0.009422073 -0.010799912 0.007048687 0.025391061 -0.012290416 0.000762029 0.005934048 0.001585006 0.001759375 -0.005862299 0.001931405 0.000448192 -0.008139173 -0.010053653 -0.007326757 0.008882495 -0.009775499 -0.005345778 0.006644425 -0.001049735 0.006443984 0.009167730 0.002576120 -0.003812304 -0.005001476 -0.003562943 -0.002521066 -0.002680294 0.009823309 0.001096462 0.005441187 -0.006693416 0.000879702 0.006461830 -0.000311495 -0.001600001 0.002827131 -0.004965733 0.001354154 -0.003342660 0.004750076 -0.001663219 -0.005652094 -0.000968432 0.001589345 0.001743962 0.015623924 -0.006793351 0.055124190 0.013491154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1129.96313437990 -1129.96318119906 -0.000046819158 -1129.96339758890 -0.000216389842 -1129.96339666322 0.000000925680 -1129.96339811948 -0.000001456257 -1129.96339805788 0.000000061593 -1129.96339819897 -0.000000141089 -1129.96339820358 -0.000000004609 -1129.96339820385 -0.000000000272 -1129.96339820391 -0.000000000053 -1129.96339820389 0.000000000020 -1129.96339820 11 1.125365412930e+03 -4.817167268132e+03 1.480680562362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709992 -18.775758 -18.722808 -14.036524 -9.996917 -9.977829 -9.960966 -9.945767 -9.935790 -9.931396 -9.929966 -9.929064 -9.927471 -9.923900 -9.922592 -9.916542 -9.189007 -7.014722 -7.001139 -7.000642 -0.942245 -0.936862 -0.853499 -0.819487 -0.776675 -0.728693 -0.700748 -0.695889 -0.678082 -0.639753 -0.590843 -0.578728 -0.567654 -0.529842 -0.498297 -0.477355 -0.471286 -0.451716 -0.435573 -0.427049 -0.424976 -0.416315 -0.406419 -0.397451 -0.386148 -0.367875 -0.365225 -0.364180 -0.350781 -0.342542 -0.334783 -0.332994 -0.327323 -0.313393 -0.309183 -0.297465 -0.275191 -0.260916 -0.249382 -0.235389 -0.210685 -0.204078 -0.199866 -0.098808 -0.058947 -0.024467 -0.020446 0.017355 0.037529 0.068040 0.081436 0.086169 0.091676 0.098685 0.103226 0.111659 0.119212 0.130065 0.134915 0.142703 0.147316 0.153713 0.158140 0.169747 0.175088 0.181155 0.190044 0.195797 0.210035 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29.117919 22.046930 15.958039 15.956582 15.960092 15.957721 15.954846 15.954580 15.954541 15.954572 15.954637 15.957259 15.953665 15.953493 21.398090 20.479113 20.497431 20.497649 2.509177 2.419476 2.099500 1.857961 2.166085 1.820756 1.615235 1.632104 1.867733 1.657623 1.674602 1.510754 1.607654 1.413165 1.353268 1.240678 1.441053 1.511531 1.427376 1.436318 1.400341 1.175953 1.487724 1.199226 1.738810 1.274405 1.431984 1.067892 1.406828 1.338879 1.708192 1.448480 1.541002 1.616415 1.573966 2.070185 2.379625 1.712736 1.140140 2.167598 1.543266 1.997418 2.356306 1.546453 1.389854 1.742862 2.653629 1.483932 1.909479 1.203498 1.466669 1.377533 1.639978 1.318766 1.292191 1.380328 1.322237 1.629603 1.457191 1.308894 1.527285 1.302617 1.331036 1.094205 1.253876 1.358030 1.552845 1.176241 1.309541 1.252440 1.412686 1.615838 1.418505 1.407816 1.839852 1.420105 1.424047 1.336725 1.407543 1.379540 1.331674 1.330862 2.194399 2.012542 1.690433 1.424744 1.881231 1.707216 1.627131 1.811576 2.158332 1.698288 2.085390 2.082587 2.551556 1.756364 2.287257 2.077231 1.707473 2.194342 1.816933 1.568641 2.768962 2.092803 1.658771 2.411283 2.290327 2.606376 2.458075 2.538676 2.672517 2.806247 2.528286 2.411415 2.251117 3.161635 2.705074 2.425891 2.613510 2.575717 2.374256 2.916146 2.676772 2.644490 2.934157 2.780799 2.892011 2.959893 2.706874 2.983425 2.914840 2.983460 2.918345 2.832855 2.711089 2.813027 2.911882 2.921495 2.613241 2.732150 2.694398 3.441803 2.633693 2.869856 2.844760 2.788550 2.664097 2.872081 2.876828 2.754914 3.115122 2.911214 3.468868 3.236042 4.563555 5.170456 16.519071 16.515044 16.581050 34.860500 57.410054 57.406414 57.407298 57.405947 57.401872 57.392904 57.396736 57.387639 57.392919 57.397192 57.391440 57.389078 80.072405 105.852862 105.844408 561.920701 1.125365412930D+03 PT1750.600S Fri May 5 15:04:59 2017 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 Cl 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 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70999 -18.77576 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-0.00949 0.07939 0.25189 0.00777 -0.05521 -0.04578 0.03068 0.02045 -0.02857 -0.06228 0.02880 0.13013 0.71883 0.94691 0.68394 -1.05109 1.08031 -0.23420 0.65464 0.32089 -0.06764 0.03746 -0.05609 0.03838 -0.08470 -0.04477 -0.05686 -0.01641 -0.05724 0.03845 -0.03826 0.14034 0.05431 -0.18987 0.01465 -0.11833 -0.11214 0.10551 0.11828 -0.12266 0.04326 -0.01810 -0.21098 0.03145 -0.05774 0.00017 0.00040 -0.00271 -0.00795 -0.02233 -0.00685 -0.04726 0.00104 0.00477 -0.00746 -0.00020 -0.03105 -0.00618 -0.00442 -0.00383 -0.00168 0.00050 -0.04219 -0.00515 -0.00162 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74383 1.22402 0.97462 1.01034 1.08855 0.92829 1.78427 1.80093 1.80231 0.22870 0.22740 0.22788 0.68857 0.90076 0.91191 0.60844 0.92206 0.97728 1.13236 0.85951 0.94468 0.91599 1.35768 0.96715 1.11069 0.53176 0.24300 0.38467 1.13251 0.85922 0.96946 0.86484 1.30453 1.02140 1.05292 0.47261 0.22859 0.39993 1.15920 0.83110 0.81846 0.70607 0.95321 0.94128 1.17546 0.06554 0.06846 0.43725 1.17431 0.81424 0.73555 0.63660 0.97562 0.76654 0.90065 0.21831 0.04951 0.11470 1.17444 0.81427 0.74799 0.60164 0.95796 0.70479 0.91109 0.24525 0.02655 0.13742 1.17454 0.81410 0.78836 0.23446 0.87962 0.85961 0.74933 0.07374 0.03618 0.17194 1.17424 0.81436 0.73258 0.70547 0.80321 0.94316 0.94389 0.10650 0.20271 0.20859 1.17435 0.81396 0.75199 0.53710 0.90732 0.92848 0.78454 0.03223 0.09461 0.27092 1.17437 0.81395 0.75805 0.41522 0.91538 0.91154 0.77592 -0.13039 -0.33605 0.20401 1.17443 0.81387 0.75706 0.58454 0.91632 0.96142 0.71669 -0.01787 0.17036 0.21367 1.17438 0.81401 0.75285 0.55995 0.92756 0.92333 0.75850 0.13070 0.09058 0.23634 1.17441 0.81402 0.75529 0.55831 0.91323 0.93986 0.75072 0.05613 0.17770 0.24051 1.17438 0.81406 0.75289 0.52735 0.90381 0.94172 0.77150 -0.04638 0.15164 0.22783 1.17438 0.81407 0.75225 0.53499 0.94038 0.90620 0.77240 0.10761 -0.00619 0.22719 1.17452 0.81397 0.75281 0.64318 0.77217 0.93196 0.82285 -0.03667 -0.01027 0.24545 0.51224 0.24470 0.51437 0.24791 0.51558 0.26571 0.51468 0.28383 0.51074 0.25847 0.51201 0.26922 0.50204 0.21107 0.51816 0.26485 0.50746 0.21844 0.51634 0.25137 0.51395 0.24144 0.51139 0.23240 0.51131 0.23040 0.48801 0.15984 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 Cl 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 -0.050155 -0.447495 -0.305998 -0.156029 -0.386014 -0.321388 0.218117 -0.634710 -0.295514 0.498003 -0.290482 -0.368205 -0.380165 -0.218804 -0.223264 -0.109960 0.243066 0.237717 0.218703 0.201497 0.230784 0.218776 0.286889 0.216989 0.274094 0.232287 0.244611 0.256209 0.258287 0.352154 0.00000 8.38146490e-01 1.03595429e+00 -5.32786473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1304 2.6331 -1.3542 3.6477 -98.4720 -104.5015 -101.4679 11.3642 -4.2321 -4.5497 3.0084 -3.0210 0.0126 11.3642 -4.2321 -4.5497 228.2233 -2.4684 -14.9310 -8.8726 -33.5759 -20.0861 55.4675 3.5972 -28.6906 -26.9964 -7962.8481 -1337.3112 -205.2322 193.1082 -81.8178 166.6940 -22.7831 -65.8217 44.9607 -1538.0761 -1334.3447 -225.5081 -48.2741 -103.6523 72.3334 0 -1129.9633982 4.908E-9 3.102E-5 2.2367069,-2.2460383,0.0093314,8.4490233,-3.1464525,-3.3825973 C01 [X(C12H14Cl1N1O2)] 0.8381465 1.0359543 -0.5327865 @ -0.000041555 0.000015790 0.000001971 0.000040518 0.000010976 -0.000054808 -0.000016039 -0.000047505 0.000031631 -0.000033574 0.000006736 -0.000030060 0.000036444 -0.000036962 -0.000014260 -0.000050226 -0.000033957 0.000014774 0.000026864 0.000092865 -0.000021846 0.000009224 -0.000005066 -0.000059203 0.000030422 -0.000022616 -0.000005149 -0.000106422 0.000028310 -0.000019875 0.000003543 0.000001481 0.000009238 0.000074762 -0.000028619 0.000002399 0.000050389 -0.000022202 0.000001696 -0.000043443 0.000000543 0.000004620 -0.000035600 0.000031044 0.000003823 0.000095656 -0.000042543 -0.000000443 -0.000017593 0.000017612 0.000021325 0.000012309 -0.000002659 -0.000038842 0.000020656 0.000014795 0.000031871 -0.000008923 0.000022660 0.000026592 -0.000014939 -0.000030008 0.000001630 -0.000028440 0.000019280 0.000035914 0.000021870 0.000022277 0.000006110 -0.000004888 -0.000002225 0.000016753 -0.000000571 0.000006721 -0.000002920 -0.000011921 -0.000005636 -0.000005733 0.000000036 0.000018100 -0.000006002 0.000003762 -0.000016769 0.000000997 0.000012092 0.000007116 -0.000003834 -0.000024416 -0.000019539 0.000051632 225.5868999999999 AuxInfo=1/0/N:8,12,13,11,14,15,9,5,6,10,16,7,1,4,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:30ClOO1NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s4;s7;;s9s10;s10;s10;s12;s13;s1s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035442 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:8,12,13,11,14,15,9,5,6,10,16,7,1,4,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:30ClOO1NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s4;s7;;s9s10;s10;s10;s12;s13;s1s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4099.inp" -scrdir="/scratch/" chk=000035442-Freq.chk nprocshared=8 mem=31GB #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 000035442 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 35 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000198 0.000057 0.110851 0.031498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.807724e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.1579009569 196 452 196 63 63 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 30 30 30 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 0 225.5868999999999 AuxInfo=1/0/N:8,12,13,11,14,15,9,5,6,10,16,7,1,4,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:30ClOO1NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s4;s7;;s9s10;s10;s10;s12;s13;s1s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.793362 0.000000 8.932495 5.809433 0.000000 9.508761 3.736549 2.332815 0.000000 9.468312 2.395127 3.706401 1.475501 0.000000 9.485265 1.469554 4.460232 2.509673 1.540734 0.000000 8.497042 4.617975 1.277835 1.401149 2.548771 3.344183 0.000000 10.900728 4.580138 2.770890 1.474995 2.512327 3.396863 2.471986 0.000000 7.067408 4.520146 2.419469 2.477764 2.937177 3.485147 1.494652 3.833460 0.000000 4.652041 6.394036 4.294998 5.019813 5.332715 5.615685 3.880419 6.331198 2.544150 0.000000 6.120425 5.759436 2.831028 3.720176 4.304157 4.750273 2.470889 4.942183 1.367031 1.469464 0.000000 4.103258 5.973334 5.286854 5.450061 5.372206 5.507734 4.579875 6.880308 3.091161 1.426445 2.551530 0.000000 4.102754 7.790182 5.055309 6.206682 6.676274 6.958440 4.941769 7.411701 3.788297 1.424778 2.487934 2.442976 0.000000 2.793862 7.055966 6.635769 6.850670 6.697785 6.744529 5.981059 8.286246 4.496095 2.469730 3.835171 1.407554 2.824526 0.000000 2.794313 8.662601 6.455286 7.474954 7.794150 7.985478 6.268590 8.739424 5.009050 2.474795 3.797714 2.832515 1.410095 2.462473 0.000000 1.821731 8.321667 7.113909 7.728957 7.781412 7.871708 6.683791 9.102092 5.270268 2.830318 4.298781 2.427908 2.422693 1.411396 1.407939 0.000000 10.453751 2.595136 4.417114 2.103571 1.104330 2.158862 3.394127 2.553045 3.961531 6.366198 5.321330 6.373044 7.705725 7.673983 8.823669 8.788308 0.000000 8.727308 2.602882 4.021658 2.141481 1.103064 2.172634 2.782297 3.373246 2.681528 4.814451 3.985385 4.677743 6.199373 5.949022 7.219436 7.091481 1.767828 0.000000 8.591764 2.139810 4.242661 2.791908 2.187555 1.110402 3.152983 3.892676 2.963451 4.807991 4.063310 4.705353 6.110358 5.912784 7.093979 6.988216 3.085887 2.534752 0.000000 10.373679 2.142788 4.625124 2.759619 2.185238 1.110523 3.712741 3.189889 4.177188 6.388688 5.402739 6.422818 7.662053 7.677107 8.751375 8.736747 2.509438 3.093493 1.801873 0.000000 11.456315 4.929369 3.489344 2.133703 2.842394 3.983141 3.182907 1.106804 4.458775 6.941772 5.587061 7.428393 8.041069 8.820785 9.349971 9.673764 2.506111 3.556913 4.639117 3.867002 0.000000 11.490527 4.343963 3.570654 2.136728 2.768706 3.197723 3.229045 1.106650 4.488796 6.984735 5.636569 7.453746 8.095866 8.845245 9.400313 9.710574 2.682686 3.811154 3.802883 2.647665 1.797729 0.000000 10.957725 5.530682 2.244326 2.095814 3.424606 4.235144 2.492184 1.100477 3.982561 6.313212 4.857208 7.071263 7.230789 8.472567 8.610769 9.138256 3.617243 4.186103 4.525066 3.991552 1.799148 1.801104 0.000000 6.940221 3.733169 3.386916 2.703180 2.562798 2.973338 2.248411 4.174050 1.094463 2.832414 2.145588 2.837300 4.230748 4.205930 5.259006 5.225666 3.596098 2.038632 2.468922 3.878307 4.707587 4.711082 4.577062 0.000000 6.660809 6.546443 2.414070 3.983801 4.875883 5.392778 2.592898 4.963039 2.091974 2.198607 1.099836 3.507382 2.662471 4.668205 4.071481 4.870358 5.837027 4.718985 4.754685 5.885694 5.635220 5.703646 4.634466 3.083531 0.000000 4.951574 4.984675 5.210863 4.905187 4.578880 4.672714 4.284888 6.375163 2.821538 2.191827 2.802412 1.095220 3.443250 2.157718 3.927603 3.414790 5.537522 3.819169 3.956625 5.661692 6.873770 6.886128 6.725099 2.202151 3.884103 0.000000 4.961646 8.322116 4.765488 6.292287 6.985440 7.341379 4.933694 7.344736 4.049073 2.180740 2.682503 3.438072 1.096206 3.920729 2.167392 3.415445 7.994246 6.628930 6.526245 7.934812 7.993596 8.059872 7.003858 4.722411 2.386183 4.354378 0.000000 2.918897 7.074269 7.456705 7.392084 7.031070 6.987358 6.677465 8.857996 5.184028 3.463416 4.728733 2.180908 3.918308 1.093844 3.448804 2.177939 7.949285 6.217412 6.203614 7.969883 9.348575 9.362801 9.154821 4.690741 5.642388 2.492407 5.014497 0.000000 2.926055 9.724537 7.166656 8.387914 8.798691 9.001432 7.123357 9.591319 5.952749 3.467098 4.671162 3.926013 2.183733 3.450975 1.093529 2.177528 9.828461 8.254324 8.096232 9.726058 10.211563 10.268493 9.374662 6.289485 4.752608 5.021047 2.506570 4.347499 0.000000 10.016119 0.989390 6.461132 4.504486 3.277324 2.031147 5.311202 5.293017 5.153833 6.852432 6.310189 6.367313 8.212581 7.358108 9.017093 8.620694 3.504976 3.530957 2.433953 2.416107 5.732305 4.914717 6.198595 4.372433 7.103421 5.399853 8.772255 7.312590 10.068351 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:8,12,13,11,14,15,9,5,6,10,16,7,1,4,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:30ClOO1NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s4;s7;;s9s10;s10;s10;s12;s13;s1s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9253769 0.1578660 0.1368763 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= 41418 LenC2= 7049 LenP2D= 22804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1129.64621808323 -1128.81528960563 0.830928477594 -1129.53876459783 -0.723474992199 -1129.88006595908 -0.341301361249 -1129.93230229446 -0.052236335381 -1129.95912052039 -0.026818225931 -1129.96241322004 -0.003292699646 -1129.96314046029 -0.000727240247 -1129.96336559064 -0.000225130349 -1129.96338654180 -0.000020951161 -1129.96340396504 -0.000017423243 -1129.96343443641 -0.000030471369 -1129.96343237709 0.000002059315 -1129.96343499091 -0.000002613820 -1129.96343491979 0.000000071127 -1129.96343503736 -0.000000117577 -1129.96343504656 -0.000000009202 -1129.96343504671 -0.000000000149 -1129.96343504679 -0.000000000074 -1129.96343504679 -0.000000000007 -1129.96343505 20 1.125365220969e+03 -4.817166670463e+03 1.480680113490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329985. IVT= 136926 IEndB= 136926 NGot= 4160749568 MDV= 3974242172 LenX= 3974242172 LenY= 3974203315 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.01D-15 1.08D-09 XBig12= 8.15D+02 2.37D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 1.50D+02 2.35D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 1.00D+00 1.66D-01. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 9.15D-04 4.22D-03. 61 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 1.54D-07 3.49D-05. 8 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 2.35D-11 4.50D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 5.65D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.365 7.878 152.450 6.921 -10.675 79.621 521.034 5.272 305.636 20.548 -39.852 126.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1126.100S Fri May 5 15:07:40 2017 -100.71000 -18.77576 -18.72281 -14.03654 -9.99693 -9.97783 -9.96096 -9.94577 -9.93580 -9.93140 -9.92997 -9.92907 -9.92748 -9.92390 -9.92261 -9.91656 -9.18901 -7.01473 -7.00114 -7.00065 -0.94225 -0.93687 -0.85350 -0.81949 -0.77668 -0.72870 -0.70075 -0.69589 -0.67808 -0.63976 -0.59084 -0.57873 -0.56766 -0.52985 -0.49830 -0.47736 -0.47129 -0.45172 -0.43557 -0.42705 -0.42498 -0.41632 -0.40642 -0.39746 -0.38615 -0.36788 -0.36523 -0.36418 -0.35078 -0.34255 -0.33478 -0.33300 -0.32733 -0.31340 -0.30919 -0.29746 -0.27519 -0.26092 -0.24939 -0.23539 -0.21069 -0.20408 -0.19987 -0.09882 -0.05895 -0.02447 -0.02045 0.01735 0.03753 0.06805 0.08143 0.08617 0.09167 0.09868 0.10324 0.11165 0.11920 0.13005 0.13491 0.14270 0.14730 0.15371 0.15814 0.16974 0.17509 0.18114 0.19005 0.19580 0.21003 0.22494 0.22741 0.23639 0.24814 0.25453 0.26393 0.26996 0.27874 0.28849 0.29279 0.30099 0.30735 0.31338 0.32342 0.33316 0.33817 0.34059 0.34716 0.35484 0.35702 0.37179 0.37767 0.38127 0.38691 0.39601 0.40290 0.40788 0.41234 0.42855 0.43107 0.45643 0.46156 0.46612 0.48291 0.48513 0.49523 0.51385 0.53637 0.55710 0.57036 0.58587 0.61728 0.62441 0.63513 0.66589 0.68120 0.68235 0.68688 0.69372 0.72300 0.74593 0.77206 0.78070 0.78898 0.82888 0.84165 0.86032 0.87214 0.88267 0.89919 0.90456 0.92956 0.94467 0.94531 0.96985 0.98637 1.01283 1.02474 1.03316 1.05942 1.06772 1.08317 1.10469 1.12602 1.14314 1.15904 1.17800 1.18641 1.23114 1.30057 1.30356 1.36120 1.42657 1.45796 1.48424 1.62142 1.70589 5.86783 5.89954 5.90275 8.80089 22.25808 22.44583 22.47208 22.49681 22.55035 22.55324 22.57213 22.60201 22.64395 22.68812 22.74911 22.77689 31.50944 41.45782 41.57222 217.70266 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 Cl 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 -0.050189 -0.447507 -0.306002 -0.156033 -0.385803 -0.321472 0.218052 -0.634659 -0.295574 0.497974 -0.290417 -0.368180 -0.380219 -0.218804 -0.223324 -0.109879 0.243029 0.237699 0.218721 0.201507 0.230776 0.218768 0.286861 0.217013 0.274074 0.232278 0.244625 0.256217 0.258313 0.352156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N C C C C C C C C C C C C -0.050189 -0.095351 -0.306002 -0.156033 0.094925 0.098756 0.218052 0.101747 -0.078562 0.497974 -0.016344 -0.135901 -0.135594 0.037412 0.034989 -0.109879 0.00000 -8.09969983e-01 1.10608851e+00 4.24244983e-01 2.98364661e+02 7.87753285e+00 1.52449865e+02 6.92056443e+00 -1.06745677e+01 7.96213878e+01 -0.0025 0.0006 0.0015 2.8663 4.8608 10.0972 25.6745 35.3878 42.2336 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 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 25.3808 35.3476 42.2001 75.2965 82.9001 92.3002 119.4226 135.6522 174.1663 185.0704 199.5678 220.6798 258.6025 288.7311 317.2515 342.9942 354.5446 393.2505 406.7935 410.6933 448.6005 497.3132 519.5411 626.4293 627.5231 669.0356 677.0039 724.9644 796.8551 818.1528 825.5413 829.2334 877.7743 878.0405 954.7717 967.2217 972.2657 985.9459 997.7033 1001.3674 1014.9289 1063.0605 1073.5231 1110.4145 1117.8982 1121.5345 1173.3132 1188.4954 1211.3612 1217.7239 1243.7294 1273.1536 1290.9992 1300.0216 1317.3960 1341.0635 1371.6925 1391.2330 1403.3631 1413.2356 1419.6830 1477.6467 1481.2440 1482.5798 1491.4023 1498.4887 1552.2143 1572.9528 1597.7197 1646.9536 2949.8034 2968.5254 3001.4602 3026.6336 3044.2677 3084.5293 3103.6083 3116.7404 3138.3994 3141.3765 3149.9002 3171.2601 3174.9497 3580.8611 3.8189 6.7794 6.0529 5.2283 6.2642 2.7768 1.8733 1.2456 3.9232 4.5895 5.2584 4.3271 1.1151 4.4124 4.2772 4.2070 4.2868 4.4789 5.9412 2.8968 3.6351 2.7248 4.5006 6.6380 6.7149 4.6901 4.7108 3.7241 5.7146 1.1411 1.2742 1.5713 3.8664 1.9380 1.3450 1.3732 3.2899 3.9393 4.0466 2.8757 1.2229 1.5434 2.8264 1.3913 1.5184 1.6872 1.3295 1.1248 1.2402 1.6116 3.6606 1.4876 1.5897 1.3658 1.3948 1.2925 4.0547 2.1194 3.1661 1.3387 1.4492 1.4707 1.6386 1.0810 1.0588 1.0957 6.9323 7.1315 6.0802 5.7023 1.0550 1.0359 1.1074 1.0602 1.1017 1.1051 1.0895 1.0972 1.0899 1.0891 1.0894 1.0956 1.0964 1.0668 0.0014 0.0050 0.0064 0.0175 0.0254 0.0139 0.0157 0.0135 0.0701 0.0926 0.1234 0.1242 0.0439 0.2167 0.2536 0.2916 0.3175 0.4081 0.5793 0.2879 0.4310 0.3971 0.7158 1.5347 1.5579 1.2369 1.2721 1.1532 2.1380 0.4500 0.5116 0.6366 1.7552 0.8803 0.7224 0.7569 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