Gaussian 09 GINC-KIMIK2074 CBGUSER 000294116 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.5941999999999 0 1 AuxInfo=1/0/N:5,7,6,11,13,16,15,10,9,8,12,14,1,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s8;s9;s3s10;s11s12;s2s3s4;s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s11;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15845.inp" -scrdir="/scratch/" chk=000294116.chk nprocshared=4 mem=3GB #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 000294116 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 35 16 14 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 15.9949146 14.0030740 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 0 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 15 15 15 16 16 16 14 12 14 26 14 15 27 6 7 17 18 8 19 20 9 21 22 9 10 11 12 23 13 24 13 25 16 28 29 30 31 1.7928 1.2199 1.4352 1.4139 1.0219 1.4282 1.4825 1.0222 1.5497 1.5511 1.1018 1.1018 1.5023 1.105 1.1052 1.5019 1.1044 1.1044 1.4181 1.3851 1.3865 1.4114 1.0939 1.4035 1.0878 1.4071 1.086 1.5269 1.1154 1.1211 1.1088 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 12 12 14 14 14 15 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 9 7 7 8 8 8 12 9 9 13 3 3 10 11 11 12 2 2 3 4 4 4 16 16 28 1 1 1 15 15 30 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 26 26 15 27 27 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 10 10 8 11 11 12 23 23 13 24 24 10 13 13 12 25 25 3 4 4 16 28 29 28 29 29 15 30 31 30 31 31 124.9992 115.4871 118.9585 116.2723 118.8811 113.6243 107.402 110.6962 110.6942 110.7114 110.7065 106.6688 105.229 111.5404 111.5323 111.212 111.1634 106.2698 105.1903 111.2927 111.2989 111.2815 111.2921 106.5795 111.0742 127.5815 121.3443 111.1044 128.5559 120.3396 117.9149 121.1969 120.8876 119.2456 120.9956 119.7588 122.1283 116.6807 121.1832 119.9719 119.0474 120.9806 124.6528 121.5376 113.747 113.1181 107.3292 108.8732 110.9747 109.2285 107.1174 109.1184 107.7503 107.8155 112.0552 111.7908 108.1436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 14 14 26 26 12 12 26 26 15 15 27 27 14 14 14 27 27 27 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 19 19 20 20 5 5 21 21 22 22 6 6 10 10 6 6 9 9 7 7 8 8 8 8 23 23 9 9 24 24 3 3 10 10 4 4 4 28 28 28 29 29 29 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 10 13 10 13 2 4 2 4 2 3 2 3 16 28 29 16 28 29 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 23 12 23 13 24 13 24 3 13 3 13 12 25 12 25 11 25 11 25 1 30 31 1 30 31 1 30 31 -5.6162 175.3901 -176.9432 4.0631 2.8667 -174.2849 173.9167 -3.2349 12.2789 -170.4702 153.7845 -28.9646 80.4983 -156.7552 -41.1281 -62.9978 59.7487 175.3758 -0.1083 -120.8123 120.5325 -121.079 118.217 -0.4382 120.8552 0.1511 -118.504 0.0824 -120.5456 120.7267 121.0435 0.4155 -118.3122 -120.8733 118.4987 -0.229 0.097 -179.9484 121.0166 -59.0288 -120.786 59.1686 -0.024 -179.9444 120.6115 -59.309 -120.6728 59.4068 -0.047 179.8808 179.9951 -0.0771 -179.9803 -0.2407 -0.0299 179.7098 179.9414 -0.0138 0.0274 -179.9278 -178.7618 0.1872 1.4977 -179.5533 0.1274 -179.9599 -179.9169 -0.0042 178.7649 -1.146 -0.2389 179.8501 62.6943 -56.5531 -178.1416 -58.0036 -177.251 61.1606 -175.8793 64.8733 -56.7151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7356 LenP2D= 23893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.34D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00185 0.00413 0.00490 0.00815 0.01048 0.01158 0.01334 0.01357 0.01526 0.01571 0.01758 0.01967 0.02020 0.02125 0.02160 0.02197 0.03141 0.03385 0.04461 0.04869 0.04948 0.05230 0.05480 0.05521 0.05871 0.05890 0.05979 0.06953 0.07280 0.08091 0.08176 0.09263 0.09615 0.10930 0.13116 0.15119 0.15755 0.15977 0.16005 0.16034 0.16073 0.16648 0.20513 0.21395 0.22135 0.22417 0.22589 0.22782 0.23172 0.23602 0.23895 0.24730 0.25090 0.26252 0.26704 0.26990 0.30517 0.30866 0.31560 0.32123 0.32670 0.32700 0.32982 0.33060 0.33151 0.33169 0.33279 0.33394 0.33515 0.33546 0.34178 0.35087 0.35249 0.35531 0.37690 0.39723 0.41085 0.42040 0.43507 0.44040 0.44250 0.44754 0.46724 0.49077 0.50770 0.76644 RFO step: Lambda=-1.20957112D-09. 1 2 0.00007886 0.00000001 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.60083 2.39984 2.69502 2.64626 1.93164 2.64872 2.76180 1.93069 2.95029 2.95211 2.08636 2.09025 2.88049 2.08760 2.09644 2.87951 2.09709 2.08862 2.68204 2.65860 2.66193 2.68793 2.06319 2.66911 2.07137 2.68880 2.07579 2.88909 2.09109 2.09217 2.07731 2.07892 2.23638 2.00181 2.04495 2.10685 2.12535 2.04430 1.83314 1.96876 1.90593 1.96826 1.90541 1.88119 1.80035 1.96951 1.93330 1.97439 1.92118 1.86604 1.79609 1.93071 1.96607 1.92710 1.97786 1.86695 1.92180 2.23541 2.12580 1.92961 2.26573 2.08768 2.06641 2.13234 2.08442 2.08407 2.11096 2.08814 2.14998 2.03828 2.09492 2.10745 2.08870 2.08702 2.17661 2.12840 1.97816 1.97460 1.93151 1.85680 1.91488 1.89485 1.88815 1.91803 1.83501 1.83230 1.96448 1.95865 1.94629 -0.00265 -3.14024 -3.13294 0.01265 -0.02936 3.11841 3.10069 -0.03472 0.01713 -3.13045 3.03114 -0.11644 1.96143 -2.16470 -0.11752 -1.05832 1.09874 -3.13728 -0.47877 -2.61535 1.57637 -2.62913 1.51748 -0.57399 1.56282 -0.57375 -2.66522 0.47729 -1.58121 2.61347 2.62797 0.56947 -1.51903 -1.56466 2.66003 0.57153 0.30370 -2.85829 2.43700 -0.72499 -1.75994 1.36126 -0.30266 2.85827 1.75837 -1.36388 -2.43089 0.73004 -0.00034 3.12416 -3.12305 0.00146 -3.12614 0.01987 -0.00708 3.13893 3.12521 -0.02243 0.00444 3.13999 -3.13064 0.00684 0.00666 -3.13905 -0.00461 3.13044 -3.14024 -0.00519 3.13663 0.00157 -0.00110 -3.13616 1.09942 -0.93932 3.13123 -1.06676 -3.10549 0.96505 -3.12689 1.11756 -1.09508 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00004 0.00005 0.00006 0.00005 0.00006 -0.00002 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00006 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 -0.00003 -0.00005 -0.00002 -0.00005 0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00007 0.00007 -0.00005 -0.00009 -0.00011 -0.00015 -0.00023 -0.00019 0.00001 0.00005 0.00011 0.00011 0.00009 -0.00012 -0.00012 -0.00014 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 -0.00006 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 -0.00002 -0.00006 -0.00003 -0.00007 -0.00003 -0.00007 0.00006 0.00006 0.00009 0.00010 0.00008 0.00009 -0.00002 -0.00003 0.00001 0.00000 0.00006 0.00001 0.00002 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 3.60089 2.39984 2.69501 2.64625 1.93164 2.64873 2.76179 1.93069 2.95029 2.95211 2.08635 2.09025 2.88050 2.08760 2.09645 2.87951 2.09708 2.08862 2.68204 2.65860 2.66193 2.68793 2.06319 2.66911 2.07137 2.68880 2.07579 2.88907 2.09109 2.09218 2.07731 2.07891 2.23638 2.00182 2.04494 2.10682 2.12538 2.04432 1.83315 1.96875 1.90593 1.96826 1.90541 1.88119 1.80035 1.96950 1.93331 1.97439 1.92118 1.86604 1.79609 1.93073 1.96606 1.92711 1.97785 1.86695 1.92180 2.23540 2.12580 1.92962 2.26573 2.08768 2.06642 2.13233 2.08443 2.08407 2.11096 2.08814 2.14998 2.03829 2.09492 2.10746 2.08870 2.08701 2.17663 2.12837 1.97816 1.97458 1.93149 1.85681 1.91490 1.89487 1.88814 1.91802 1.83500 1.83230 1.96446 1.95868 1.94630 -0.00264 -3.14024 -3.13287 0.01272 -0.02941 3.11832 3.10058 -0.03487 0.01691 -3.13063 3.03116 -0.11638 1.96155 -2.16459 -0.11743 -1.05844 1.09861 -3.13742 -0.47872 -2.61530 1.57642 -2.62909 1.51752 -0.57395 1.56287 -0.57370 -2.66517 0.47723 -1.58129 2.61339 2.62791 0.56939 -1.51911 -1.56472 2.65995 0.57144 0.30368 -2.85834 2.43697 -0.72505 -1.75996 1.36120 -0.30261 2.85833 1.75846 -1.36378 -2.43082 0.73013 -0.00037 3.12413 -3.12304 0.00146 -3.12608 0.01988 -0.00707 3.13890 3.12517 -0.02244 0.00442 3.13999 -3.13065 0.00683 0.00670 -3.13901 -0.00457 3.13045 -3.14023 -0.00520 3.13662 0.00158 -0.00112 -3.13615 1.09938 -0.93933 3.13119 -1.06677 -3.10548 0.96504 -3.12692 1.11756 -1.09510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000301 0.000079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.433473e-09 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 15 15 15 16 16 16 14 12 14 26 14 15 27 6 7 17 18 8 19 20 9 21 22 9 10 11 12 23 13 24 13 25 16 28 29 30 31 1.9055 1.2699 1.4261 1.4003 1.0222 1.4016 1.4615 1.0217 1.5612 1.5622 1.1041 1.1061 1.5243 1.1047 1.1094 1.5238 1.1097 1.1052 1.4193 1.4069 1.4086 1.4224 1.0918 1.4124 1.0961 1.4229 1.0985 1.5288 1.1066 1.1071 1.0993 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 12 12 14 14 14 15 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 9 7 7 8 8 8 12 9 9 13 3 3 10 11 11 12 2 2 3 4 4 4 16 16 28 1 1 1 15 15 30 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 26 26 15 27 27 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 10 10 8 11 11 12 23 23 13 24 24 10 13 13 12 25 25 3 4 4 16 28 29 28 29 29 15 30 31 30 31 31 128.1349 114.6951 117.1671 120.7134 121.7737 117.1298 105.031 112.8016 109.2019 112.773 109.1722 107.7843 103.1524 112.8445 110.7701 113.1241 110.0757 106.9164 102.9082 110.6215 112.6475 110.415 113.3232 106.9686 110.1108 128.0793 121.7995 110.5587 129.817 119.6154 118.3968 122.174 119.4287 119.4084 120.9488 119.6419 123.1848 116.7847 120.0301 120.7481 119.6735 119.5774 124.7106 121.9482 113.3402 113.1363 110.6674 106.3869 109.7145 108.5669 108.1828 109.8949 105.1385 104.9829 112.5562 112.2227 111.5143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 14 14 26 26 12 12 26 26 15 15 27 27 14 14 14 27 27 27 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 19 19 20 20 5 5 21 21 22 22 6 6 10 10 6 6 9 9 7 7 8 8 8 8 23 23 9 9 24 24 3 3 10 10 4 4 4 28 28 28 29 29 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 10 13 10 13 2 4 2 4 2 3 2 3 16 28 29 16 28 29 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 23 12 23 13 24 13 24 3 13 3 13 12 25 12 25 11 25 11 25 1 30 31 1 30 31 1 30 -0.1516 -179.9228 -179.5041 0.7247 -1.6822 178.6719 177.6566 -1.9893 0.9816 -179.3614 173.6717 -6.6713 112.3819 -124.0279 -6.7337 -60.6371 62.9531 -179.7526 -27.4317 -149.8482 90.3195 -150.6383 86.9452 -32.8871 89.5429 -32.8736 -152.7059 27.3468 -90.5967 149.741 150.5717 32.6282 -87.0341 -89.6481 152.4083 32.746 17.4008 -163.7678 139.6298 -41.5387 -100.8369 77.9946 -17.3414 163.7667 100.7475 -78.1445 -139.2798 41.8283 -0.0197 179.0013 -178.9374 0.0836 -179.1145 1.1383 -0.4057 179.8472 179.0611 -1.285 0.2546 179.9084 -179.3724 0.3917 0.3819 -179.8541 -0.2641 179.3612 -179.9225 -0.2972 179.7157 0.09 -0.0631 -179.6888 62.992 -53.8191 179.406 -61.1206 -177.9317 55.2934 -179.1576 64.0313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5941999999999 AuxInfo=1/0/N:5,7,6,11,13,16,15,10,9,8,12,14,1,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s8;s9;s3s10;s11s12;s2s3s4;s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s11;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.632236 0.000000 4.868184 2.334215 0.000000 3.142988 2.313077 2.380124 0.000000 10.371081 6.393376 6.145440 8.191336 0.000000 9.085132 4.960921 5.076350 6.911616 1.549726 0.000000 10.184709 6.521030 5.707337 7.966979 1.551150 2.499115 0.000000 8.054637 4.138138 3.730921 5.782840 2.425233 1.502324 2.408456 0.000000 8.769779 5.224099 4.217094 6.508105 2.425434 2.408355 1.501924 1.418118 0.000000 6.744402 2.804248 2.491244 4.409734 3.782742 2.591101 3.722530 1.385128 2.444011 0.000000 8.328863 5.302006 3.717152 6.092891 3.788037 3.717552 2.602652 2.433028 1.386455 2.838999 0.000000 6.146082 2.936242 1.435211 3.749392 4.768228 3.836229 4.272308 2.396032 2.783783 1.411367 2.433656 0.000000 7.043974 4.322359 2.419341 4.777726 4.777715 4.278057 3.847738 2.788453 2.406924 2.455261 1.403468 1.407072 0.000000 4.097497 1.219886 1.413871 1.428167 6.777262 5.484656 6.623471 4.380517 5.197735 2.999192 4.953270 2.527176 3.756002 0.000000 2.708991 2.749323 3.725255 1.482471 9.093262 7.695245 9.064276 6.756639 7.660040 5.375210 7.402073 4.990270 6.143602 2.472186 0.000000 1.792834 3.349156 4.388224 2.511261 9.464280 8.054976 9.499445 7.197960 8.136677 5.859382 7.935926 5.569087 6.724975 3.222520 1.526851 0.000000 11.179232 6.990175 6.850384 8.833898 1.101788 2.196013 2.197464 3.186285 3.186355 4.487732 4.493755 5.492431 5.501394 7.429780 9.707242 10.182614 0.000000 10.802868 7.017309 6.841231 8.859365 1.101798 2.195995 2.197408 3.184703 3.185121 4.485806 4.492951 5.490183 5.500405 7.441536 9.706921 9.927671 1.767572 0.000000 8.879558 4.964847 5.352783 7.017477 2.209114 1.105009 3.264827 2.163175 3.167823 2.940722 4.403486 4.244438 4.838241 5.603738 7.662728 7.823814 2.935768 2.344796 0.000000 9.331774 4.924607 5.361304 6.982734 2.209136 1.105174 3.262920 2.162693 3.165982 2.940844 4.400741 4.243970 4.835639 5.585591 7.661172 8.143303 2.344754 2.937385 1.768257 0.000000 10.912557 7.161179 6.247438 8.513096 2.206822 3.260081 1.104442 3.165527 2.163257 4.407741 2.958290 4.833295 4.257869 7.212354 9.660705 10.226863 2.341881 2.935499 4.164956 3.768050 0.000000 10.528619 7.190245 6.239950 8.542212 2.206883 3.261391 1.104419 3.166011 2.163372 4.408154 2.959000 4.833222 4.258860 7.227090 9.663039 9.975243 2.934560 2.341891 3.772332 4.164635 1.770775 0.000000 6.370579 2.086763 2.750270 4.112834 4.314242 2.879282 4.571756 2.164417 3.441177 1.093852 3.932840 2.184842 3.447902 2.701117 4.816151 5.252731 4.942836 4.942611 2.972128 2.970672 5.277099 5.279222 0.000000 9.094661 6.333612 4.579187 6.936075 4.322846 4.566411 2.892907 3.426577 2.158464 3.926797 1.087815 3.418016 2.160702 5.892501 8.301931 8.841098 4.954343 4.954204 5.274426 5.271035 2.995248 2.996324 5.020630 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 31 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 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 N 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|31 H 1S|2S 0.74381 1.22407 0.97350 1.01258 1.07874 0.92298 1.80009 1.78896 1.79971 0.22779 0.22832 0.22775 0.88690 0.74945 0.88262 0.91067 0.65783 0.91182 1.13240 0.85929 0.96661 0.83846 1.29264 1.06113 1.07410 0.42486 0.21380 0.39886 1.15911 0.83118 0.81679 0.75651 0.96252 0.96906 1.19046 0.17770 0.15525 0.49084 1.15924 0.83109 0.82659 0.73730 0.92464 0.96533 1.19383 0.10163 0.16105 0.48912 1.17429 0.81425 0.72445 0.61641 0.87724 0.85559 0.92763 0.12580 0.08966 0.24492 1.17424 0.81419 0.72369 0.64346 0.85881 0.90388 0.92623 0.11243 0.16219 0.24244 1.17424 0.81419 0.72354 0.63970 0.89173 0.86987 0.92492 0.14034 0.13076 0.24423 1.17439 0.81374 0.75813 0.41061 0.93388 0.90150 0.76026 -0.14934 -0.11393 0.20941 1.17436 0.81383 0.75663 0.39238 0.89728 0.92649 0.78265 -0.06585 -0.13709 0.20415 1.17427 0.81395 0.74474 0.57709 0.94120 0.93153 0.78702 0.09819 0.22205 0.23047 1.17434 0.81404 0.75017 0.52893 0.92050 0.94265 0.77476 0.10847 0.13739 0.23772 1.17439 0.81406 0.76626 0.29533 0.79999 0.96097 0.81358 -0.09459 -0.23358 0.19605 1.17429 0.81411 0.74452 0.54600 0.92170 0.91535 0.81122 0.16516 0.14047 0.27101 1.17445 0.81438 0.79238 0.14070 0.85920 0.86525 0.78438 0.07100 0.06696 0.15463 1.17433 0.81430 0.73110 0.61732 0.85559 0.88434 0.88645 0.11866 0.21079 0.08169 1.17437 0.81414 0.73474 0.75125 0.93900 0.80184 0.88923 0.26101 0.09763 0.13285 0.51773 0.25709 0.51774 0.25727 0.51352 0.25591 0.51330 0.25547 0.51416 0.25952 0.51419 0.25970 0.50408 0.17836 0.52041 0.23655 0.52105 0.25445 0.49763 0.20748 0.49601 0.21962 0.50805 0.24382 0.49945 0.24163 0.50524 0.19993 0.50830 0.22480 0.1683 1.2482 0.3259 1.3009 -91.9959 -93.1419 -106.4284 -1.2213 5.8916 2.8628 5.1929 4.0468 -9.2397 -1.2213 5.8916 2.8628 -152.1269 9.1717 21.4476 -31.9092 -39.4048 39.9735 -49.3687 -12.1806 8.2992 7.3769 -7712.7248 -819.0909 -399.3759 -310.6925 310.2307 -80.8292 5.6331 103.4630 -4.8737 -1328.0183 -1388.3153 -212.6516 22.0438 25.0096 -29.9662 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 0 223.5941999999999 AuxInfo=1/0/N:5,7,6,11,13,16,15,10,9,8,12,14,1,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s8;s9;s3s10;s11s12;s2s3s4;s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s11;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.229527 0.000000 5.223055 2.366219 0.000000 3.224958 2.336904 2.341112 0.000000 11.051431 6.515897 6.146144 8.214030 0.000000 9.948233 5.135846 5.134197 7.014100 1.561227 0.000000 10.848575 6.677401 5.765305 8.021392 1.562188 2.478485 0.000000 8.763924 4.281359 3.762839 5.835517 2.417413 1.524291 2.419737 0.000000 9.357570 5.363442 4.255532 6.538057 2.413677 2.413608 1.523773 1.419273 0.000000 7.417769 2.920454 2.505532 4.446877 3.783892 2.635901 3.760775 1.406870 2.469407 0.000000 8.726232 5.412765 3.735798 6.074840 3.788426 3.744400 2.656127 2.444283 1.408631 2.856878 0.000000 6.592480 3.005324 1.426143 3.720982 4.778388 3.892132 4.339175 2.430196 2.831579 1.422393 2.464638 0.000000 7.354521 4.403915 2.426367 4.736538 4.772329 4.313977 3.903477 2.803557 2.435800 2.464428 1.412435 1.422851 0.000000 4.505473 1.269939 1.400340 1.401640 6.841135 5.614956 6.724213 4.471428 5.276791 3.070699 4.994252 2.541908 3.771164 0.000000 2.819730 2.825814 3.710567 1.461481 9.227408 7.916937 9.202657 6.903598 7.764453 5.497166 7.432334 5.010585 6.134640 2.488575 0.000000 1.905478 3.844981 4.631475 2.495823 10.037207 8.795828 10.064962 7.797616 8.633484 6.419543 8.271460 5.916238 6.973651 3.526538 1.528840 0.000000 12.058785 7.363322 7.127728 9.158660 1.104054 2.234359 2.234859 3.365840 3.362251 4.715560 4.724286 5.767590 5.763050 7.771052 10.125430 10.982049 0.000000 11.072003 6.759445 6.407423 8.424516 1.106113 2.190173 2.190632 2.903608 2.900434 4.140670 4.144948 5.088063 5.082413 7.079979 9.417329 10.074832 1.785615 0.000000 9.815963 4.968437 5.367981 7.011823 2.235394 1.104712 3.421446 2.206007 3.294709 2.925675 4.543537 4.285624 4.931800 5.626094 7.767085 8.532302 2.794368 2.425318 0.000000 10.356828 5.343024 5.511210 7.290206 2.212822 1.109391 2.989693 2.171438 3.018450 3.085524 4.290865 4.342031 4.818136 5.901787 8.127497 9.142167 2.452567 3.077019 1.778861 0.000000 11.439905 7.173571 6.250514 8.499216 2.212027 2.990759 1.109731 3.027809 2.175562 4.311051 3.114828 4.849647 4.362067 7.216336 9.683428 10.663610 2.449567 3.075528 4.040515 3.110908 0.000000 11.327280 7.467395 6.368711 8.661297 2.234212 3.419900 1.105249 3.300133 2.208399 4.564869 2.960243 4.964936 4.309750 7.417183 9.894172 10.660434 2.793237 2.422125 4.228400 4.039292 1.780168 0.000000 7.142767 2.198659 2.750156 4.170037 4.329381 2.941377 4.610742 2.192515 3.467685 1.091793 3.948560 2.177447 3.449379 2.776827 4.980014 5.910811 5.165199 4.645212 2.890662 3.245827 5.137399 5.465085 0.000000 9.401244 6.445426 4.600270 6.905634 4.335636 4.598090 2.957144 3.445964 2.184911 3.952933 1.096124 3.453404 2.174367 5.928446 8.308883 9.112203 5.178119 4.650549 5.448978 5.122553 3.273094 2.922869 5.044549 0.000000 7.025714 4.903593 2.627021 4.701887 5.806030 5.411209 4.819775 3.901981 3.430798 3.456546 2.176638 2.184962 1.098461 4.024664 6.157266 6.930975 6.789829 6.077112 6.017901 5.896416 5.218313 5.089291 4.351382 2.498358 0.000000 4.942701 3.243935 1.022180 2.451899 6.828948 5.953028 6.258624 4.503044 4.736052 3.378841 3.928106 2.072878 2.517697 2.076757 3.913062 4.737137 7.828767 7.076849 6.265284 6.346617 6.710754 6.755190 3.751496 4.605139 2.265966 0.000000 2.881915 3.255237 2.532054 1.021676 8.641744 7.559190 8.286528 6.261747 6.770029 4.932222 6.103266 3.952938 4.704517 2.125212 2.131087 2.817952 9.624390 8.834250 7.644406 7.886213 8.760474 8.838251 4.850106 6.811759 4.434903 2.211135 0.000000 2.999651 3.623082 4.357861 2.121780 9.995568 8.663484 9.900431 7.634368 8.453323 6.235704 8.060423 5.686171 6.738115 3.242613 1.106555 2.168681 10.862436 10.268086 8.583548 8.773400 10.290282 10.624312 5.747175 8.897102 6.676018 4.433083 2.532847 0.000000 3.804236 2.297900 3.880995 2.067520 8.809295 7.412759 8.949857 6.570298 7.588748 5.190066 7.457838 4.993433 6.266589 2.497340 1.107131 2.154297 9.645457 9.016074 7.170036 7.559108 9.422533 9.712458 4.489004 8.417130 6.476878 4.341067 2.983762 1.792982 0.000000 2.435831 3.695589 4.484067 2.756862 9.511595 8.333513 9.610536 7.379652 8.222256 6.058972 7.922638 5.637445 6.695389 3.464345 2.198877 1.099266 10.477168 9.443894 7.994354 8.787886 10.298922 10.149021 5.559142 8.772655 6.724697 4.676613 3.113814 3.103113 2.550084 0.000000 2.434130 4.559299 5.637794 3.453496 10.872000 9.573039 10.988319 8.669733 9.584207 7.292788 9.291171 6.897879 8.010784 4.440298 2.195408 1.100115 11.780451 10.910152 9.239090 9.868478 11.576049 11.619602 6.680647 10.159102 8.001719 5.790506 3.829117 2.507630 2.537288 1.818140 0.000000 1.4421958 0.1513252 0.1414950 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 187 187 187 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7259 LenP2D= 23520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.79D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1109.82738233422 -1109.77630388683 0.051078447390 -1110.04578422645 -0.269480339619 -1110.02429273058 0.021491495869 -1110.12639238738 -0.102099656801 -1110.14911726833 -0.022724880950 -1110.14977124970 -0.000653981372 -1110.14990618177 -0.000134932069 -1110.14990905842 -0.000002876653 -1110.15000239419 -0.000093335765 -1110.15000250451 -0.000000110323 -1110.15000265421 -0.000000149699 -1110.15000278727 -0.000000133061 -1110.15000280829 -0.000000021020 -1110.15000280910 -0.000000000813 -1110.15000280911 -0.000000000007 -1110.15000280916 -0.000000000046 -1110.15000281 17 1.106160745966e+03 -4.865682442215e+03 1.520422384835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.62061898e-02 4.91065041e-01 1.28216667e-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 31 17 8 7 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 0.016015916 0.029907495 -0.018991309 -0.011481453 -0.063906462 -0.001342811 0.000981274 -0.008070486 0.002569726 -0.003882882 -0.010176586 -0.006393566 -0.007859280 -0.005411041 -0.001259285 0.001960089 -0.009730827 0.000042213 -0.008939655 0.004597105 -0.001022603 -0.012483336 0.007530999 -0.001147671 -0.002587116 -0.014787064 -0.000939523 0.009639619 -0.008184856 0.000822311 0.003176616 0.010758664 0.001102483 0.020904432 0.002870141 0.000471772 -0.003866614 0.002313647 -0.000453906 0.016138308 0.069304074 0.005300962 -0.002990365 -0.002202383 0.017221272 -0.011852736 -0.032375668 0.007224270 -0.001189910 -0.000736839 0.000717762 -0.000949471 -0.000647872 -0.001077121 0.000860020 -0.001113468 -0.000577325 0.000697049 -0.001093158 0.000591202 -0.001667413 0.001268806 0.000728763 -0.001457149 0.001348665 -0.001048318 -0.000476516 0.003633227 -0.000077091 -0.003237335 0.004656045 -0.000180077 0.005221561 0.006138495 0.000762225 0.001754314 -0.001291611 0.000258689 -0.001160945 0.003928140 0.001289851 -0.002943532 -0.002989149 -0.005311824 0.000662624 0.009725024 -0.005749047 0.002219164 0.002289515 0.004816642 -0.001205280 0.002447429 0.001651330 0.069304074 0.012470352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.16423571957 -1110.16424405003 -0.000008330463 -1110.16424404156 0.000000008476 -1110.16424409056 -0.000000049003 -1110.16424409590 -0.000000005341 -1110.16424409700 -0.000000001101 -1110.16424409714 -0.000000000134 -1110.16424409715 -0.000000000013 -1110.16424409718 -0.000000000025 -1110.16424410 9 1.105615575836e+03 -4.819932193364e+03 1.497818894488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694955 -18.732559 -14.040540 -14.029948 -10.033166 -9.966151 -9.951739 -9.949469 -9.902612 -9.900357 -9.899516 -9.896054 -9.893362 -9.891365 -9.891249 -9.888832 -9.173631 -6.999070 -6.986138 -6.985599 -0.962848 -0.867512 -0.847857 -0.782193 -0.771991 -0.728193 -0.686175 -0.674439 -0.645011 -0.620537 -0.589724 -0.561953 -0.544564 -0.525112 -0.515679 -0.508461 -0.467472 -0.448101 -0.424036 -0.417410 -0.411744 -0.404981 -0.399154 -0.385843 -0.374065 -0.367858 -0.361192 -0.355662 -0.350879 -0.333514 -0.326280 -0.311419 -0.303885 -0.295805 -0.294707 -0.283122 -0.266281 -0.261131 -0.252787 -0.222487 -0.215544 -0.211860 -0.180315 -0.038722 -0.031805 -0.028340 0.017921 0.031718 0.081251 0.089570 0.095875 0.099016 0.102573 0.106932 0.111785 0.118056 0.124275 0.141277 0.148434 0.152500 0.160942 0.164099 0.170834 0.178351 0.182486 0.185926 0.198075 0.204271 0.216286 0.224992 0.232264 0.236751 0.240620 0.251428 0.258453 0.266386 0.275595 0.277073 0.286805 0.296729 0.304841 0.313671 0.316127 0.320320 0.325418 0.328018 0.348335 0.354151 0.359818 0.364070 0.373015 0.382906 0.390898 0.395895 0.399772 0.414020 0.420677 0.426215 0.437692 0.452354 0.463779 0.473544 0.485345 0.489735 0.497317 0.509882 0.521559 0.550753 0.556227 0.561935 0.573395 0.585416 0.606011 0.635468 0.642047 0.660616 0.672924 0.696793 0.701488 0.721939 0.737184 0.743479 0.749481 0.790689 0.803728 0.815066 0.838935 0.885558 0.894747 0.906576 0.916384 0.948934 0.961481 0.964010 0.970559 0.983069 1.001149 1.019172 1.045332 1.067087 1.081840 1.095930 1.099622 1.117224 1.127853 1.151118 1.165068 1.191178 1.202777 1.213775 1.235765 1.324109 1.374555 1.386169 1.426130 1.448230 1.485579 1.707546 5.894715 5.905596 5.917817 8.633484 22.309151 22.391908 22.473948 22.551513 22.577004 22.589697 22.602860 22.641767 22.683650 22.691967 22.745967 22.814061 31.465519 31.512919 41.551166 217.504081 137.017168 29.117846 22.045032 22.046240 15.960320 15.958026 15.958419 15.957306 15.954985 15.955001 15.953689 15.953903 15.957401 15.957741 15.958025 15.953201 21.398278 20.480168 20.496864 20.497706 2.320713 2.211983 1.906775 1.534767 2.375694 1.538092 1.894359 1.678148 1.702690 1.510585 1.717546 1.576818 1.516591 1.570967 1.378972 1.438541 1.304636 1.195673 1.352327 1.070082 1.360680 1.345059 1.294522 1.335646 1.367475 1.431172 1.327380 2.143559 1.003614 1.730641 1.143755 1.509082 1.394387 1.279977 1.270224 1.403246 2.297544 2.306297 1.435942 1.965228 2.326826 1.255116 1.507137 2.410821 1.537867 1.571421 2.125233 1.322303 1.471020 1.192311 1.206754 1.315608 1.106398 1.640552 1.200502 1.500760 1.311367 1.316740 1.153867 1.160166 1.301499 1.593311 1.321659 1.310384 1.190761 1.444096 1.354373 1.850857 1.069515 1.283328 1.590551 1.201900 1.393066 1.112643 1.498675 1.350687 1.400079 1.391067 1.492994 1.538582 1.418576 1.381519 2.001043 1.602418 1.564282 1.349835 2.301011 1.687208 1.738883 1.737153 1.836294 2.360806 2.152114 2.087979 1.821353 2.123328 1.793160 2.196453 1.667365 2.349268 2.521472 1.722282 2.024433 2.210033 2.772524 2.479706 1.781739 2.075009 2.051051 2.123666 2.291446 2.215110 2.899943 2.350459 3.434906 2.324687 2.152193 2.620747 2.762859 3.031952 2.388311 2.281351 2.666212 2.756232 2.832579 3.018916 2.839903 2.624829 2.961230 2.986916 3.058180 2.987065 2.951918 3.118892 3.025508 2.953852 2.904232 2.998726 2.728181 2.543961 2.592906 2.724758 2.663419 2.721706 2.698780 2.718692 2.852044 2.791815 2.654650 2.892885 2.896833 2.697574 2.984867 3.411262 3.242398 2.928926 3.685692 4.976786 16.522178 16.541035 16.546667 34.750733 57.410463 57.395518 57.407759 57.415592 57.408462 57.381091 57.407207 57.408124 57.380533 57.385394 57.397466 57.386858 80.072594 80.073263 105.846482 561.685990 1.105615575836D+03 PT5621.600S 2018-04-16T11:04:33.000+02:00 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 Cl O N 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 -0.027569 -0.262151 -0.509434 -0.389808 -0.450241 -0.561558 -0.553509 0.301342 0.255171 -0.520513 -0.388977 0.507551 -0.503830 0.276653 -0.374573 -0.596064 0.225182 0.224983 0.230564 0.231222 0.226319 0.226109 0.317566 0.243039 0.224494 0.294887 0.284369 0.248129 0.258918 0.294833 0.266894 0.00000 -9.96615 -9.95174 -9.94947 -9.90261 -9.90036 -9.89952 -9.89605 -9.89336 -9.89137 -9.89125 -9.88883 -9.17363 -6.99907 -6.98614 -6.98560 -0.96285 -0.86751 -0.84786 -0.78219 -0.77199 -0.72819 -0.68618 -0.67444 -0.64501 -0.62054 -0.58972 -0.56195 -0.54456 -0.52511 -0.51568 -0.50846 -0.46747 -0.44810 -0.42404 -0.41741 -0.41174 -0.40498 -0.39915 -0.38584 -0.37407 -0.36786 -0.36119 -0.35566 -0.35088 -0.33351 -0.32628 -0.31142 -0.30389 -0.29581 -0.29471 -0.28312 -0.26628 -0.26113 -0.25279 -0.22249 -0.21554 -0.21186 -0.18031 -0.03872 -0.03181 -0.02834 0.01792 0.03172 0.08125 0.08957 0.09587 0.09902 0.10257 0.10693 0.11178 0.11806 0.12427 0.14128 0.14843 0.15250 0.16094 0.16410 0.17083 0.17835 0.18249 0.18593 0.19808 0.20427 0.21629 0.22499 0.23226 0.23675 0.24062 0.25143 0.25845 0.26639 0.27559 0.27707 0.28680 0.29673 0.30484 0.31367 0.31613 0.32032 0.32542 0.32802 0.34834 0.35415 0.35982 0.36407 0.37301 0.38291 0.39090 0.39590 0.39977 0.41402 0.42068 0.42621 0.43769 0.45235 0.46378 0.47354 0.48534 0.48973 0.49732 0.50988 0.52156 0.55075 0.55623 0.56194 0.57339 0.58542 0.60601 0.63547 0.64205 0.66062 0.67292 0.69679 0.70149 0.72194 0.73718 0.74348 0.74948 0.79069 0.80373 0.81507 0.83894 0.88556 0.89475 0.90658 0.91638 0.94893 0.96148 0.96401 0.97056 0.98307 1.00115 1.01917 1.04533 1.06709 1.08184 1.09593 1.09962 1.11722 1.12785 1.15112 1.16507 1.19118 1.20278 1.21377 1.23577 1.32411 1.37455 1.38617 1.42613 1.44823 1.48558 1.70755 5.89472 5.90560 5.91782 8.63348 22.30915 22.39191 22.47395 22.55151 22.57700 22.58970 22.60286 22.64177 22.68365 22.69197 22.74597 22.81406 31.46552 31.51292 41.55117 217.50408 1 2 3 4 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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 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 N 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|31 H 1S|2S 0.74383 1.22405 0.97383 1.01271 1.07878 0.93188 1.79923 1.78596 1.80227 0.22815 0.22908 0.22798 0.87219 0.70473 0.91028 0.92554 0.64716 0.98866 1.13250 0.85924 0.96947 0.85910 1.28656 1.01971 1.08280 0.44645 0.23285 0.41586 1.15908 0.83120 0.81747 0.74480 0.96610 0.97137 1.19517 0.16961 0.14703 0.49221 1.15910 0.83127 0.81681 0.70835 0.93984 0.97246 1.21242 0.10662 0.16649 0.50058 1.17433 0.81426 0.72534 0.62826 0.88306 0.84789 0.91296 0.15517 0.09046 0.21390 1.17427 0.81420 0.72273 0.65663 0.85727 0.90004 0.91511 0.12943 0.16779 0.21604 1.17428 0.81421 0.72238 0.65208 0.87991 0.87010 0.91957 0.13669 0.14107 0.23468 1.17441 0.81381 0.75519 0.43188 0.92561 0.89830 0.75656 -0.17624 -0.12966 0.20951 1.17438 0.81390 0.75315 0.41860 0.89099 0.92103 0.77907 -0.06598 -0.18199 0.20723 1.17430 0.81397 0.74332 0.60156 0.92934 0.92946 0.78372 0.12215 0.22089 0.23956 1.17437 0.81407 0.74868 0.55414 0.91372 0.93586 0.76937 0.10750 0.15473 0.24686 1.17440 0.81410 0.76556 0.30142 0.79879 0.95708 0.81092 -0.09469 -0.23271 0.19573 1.17433 0.81413 0.74416 0.55795 0.91827 0.90356 0.80794 0.16683 0.12195 0.27403 1.17448 0.81444 0.79181 0.12129 0.85057 0.85921 0.78397 0.09483 0.06089 0.15723 1.17428 0.81432 0.73195 0.60654 0.84071 0.90754 0.90142 0.05418 0.19302 0.10426 1.17450 0.81409 0.73924 0.75795 0.91307 0.72286 0.93688 0.20485 0.11174 0.17503 0.51541 0.26893 0.51469 0.26283 0.51309 0.25830 0.51071 0.26347 0.51094 0.26731 0.51336 0.26324 0.50545 0.17919 0.51658 0.24618 0.51617 0.27055 0.49956 0.21009 0.49306 0.21116 0.51134 0.24491 0.49991 0.23032 0.50871 0.21050 0.50948 0.22334 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 Cl O N 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 -0.086321 -0.304540 -0.494057 -0.413940 -0.445634 -0.553523 -0.544971 0.340618 0.289613 -0.558257 -0.419297 0.509391 -0.483146 0.291270 -0.328200 -0.550223 0.215655 0.222481 0.228609 0.225820 0.221756 0.223401 0.315357 0.237238 0.213282 0.290346 0.295778 0.243749 0.269777 0.280788 0.267181 0.00000 2.25698632e-02 5.45821988e-01 5.83173457e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0574 1.3873 0.1482 1.3964 -94.2059 -96.0247 -105.1806 -3.6290 4.2259 2.4491 4.2645 2.4456 -6.7102 -3.6290 4.2259 2.4491 -199.7920 3.1437 9.5221 -44.0348 -66.8080 31.4406 -44.2413 -12.4011 1.4022 12.4318 -8815.4320 -853.5746 -280.4292 -600.7024 244.6798 -188.4304 37.9836 67.8985 39.8185 -1504.7388 -1485.0518 -205.6151 45.8990 23.0314 -70.7846 0 -1110.1642441 2.985E-9 3.541E-6 3.1705725,1.818278,-4.9888505,-2.6980456,3.141846,1.8208593 C01 [X(C12H15Cl1N2O1)] 0.0225699 0.545822 0.0583173 @ 0.000004096 0.000006774 0.000000936 0.000004109 -0.000002939 -0.000000785 -0.000000987 -0.000003182 -0.000002830 0.000009471 0.000005412 -0.000005907 -0.000000676 0.000001643 -0.000000256 -0.000001715 -0.000003097 -0.000003225 -0.000001455 0.000000395 0.000001518 0.000001383 0.000002047 -0.000002895 -0.000001319 0.000001097 -0.000001200 0.000002288 0.000001957 -0.000001922 0.000002895 0.000001685 -0.000001737 0.000004661 0.000000861 0.000000754 -0.000003047 0.000000842 0.000002620 -0.000015401 -0.000001682 0.000006287 0.000002671 -0.000006143 -0.000004817 -0.000005421 -0.000008787 0.000011623 0.000001241 0.000002115 -0.000003658 0.000000725 0.000002054 -0.000003388 -0.000002421 0.000001996 -0.000001987 -0.000000407 0.000001143 -0.000000990 0.000000253 0.000003095 -0.000003272 0.000001078 0.000001771 -0.000002754 -0.000001977 -0.000001126 0.000000356 0.000001251 0.000001274 -0.000000290 0.000001602 -0.000000348 0.000000559 0.000002016 -0.000000400 0.000004147 0.000001924 -0.000000336 0.000003656 -0.000003187 -0.000001184 0.000003093 -0.000001943 -0.000003818 0.000003735 -0.000000765 -0.000001386 0.000001492 -0.000000945 -0.000001731 0.000001136 223.5941999999999 AuxInfo=1/0/N:5,7,6,11,13,16,15,10,9,8,12,14,1,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s8;s9;s3s10;s11s12;s2s3s4;s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s11;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000294116 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:5,7,6,11,13,16,15,10,9,8,12,14,1,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s8;s9;s3s10;s11s12;s2s3s4;s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s11;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14339.inp" -scrdir="/scratch/" chk=000294116-Freq.chk nprocshared=4 mem=3GB #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 000294116 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 35 16 14 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 15.9949146 14.0030740 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 0 2 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 (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| 0.000132 0.000041 0.018836 0.005046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.466761e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.3335181039 198 456 198 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 31 31 31 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 0 223.5941999999999 AuxInfo=1/0/N:5,7,6,11,13,16,15,10,9,8,12,14,1,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s8;s9;s3s10;s11s12;s2s3s4;s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s11;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.229527 0.000000 5.223055 2.366219 0.000000 3.224957 2.336904 2.341112 0.000000 11.051431 6.515897 6.146144 8.214030 0.000000 9.948233 5.135846 5.134197 7.014099 1.561227 0.000000 10.848575 6.677402 5.765306 8.021392 1.562188 2.478485 0.000000 8.763924 4.281359 3.762840 5.835518 2.417413 1.524290 2.419737 0.000000 9.357569 5.363441 4.255532 6.538057 2.413678 2.413608 1.523774 1.419273 0.000000 7.417769 2.920454 2.505532 4.446877 3.783893 2.635901 3.760775 1.406871 2.469407 0.000000 8.726232 5.412765 3.735797 6.074840 3.788427 3.744400 2.656127 2.444283 1.408631 2.856878 0.000000 6.592480 3.005324 1.426143 3.720983 4.778388 3.892132 4.339175 2.430197 2.831579 1.422393 2.464638 0.000000 7.354520 4.403915 2.426366 4.736538 4.772329 4.313977 3.903477 2.803557 2.435800 2.464427 1.412434 1.422851 0.000000 4.505473 1.269939 1.400340 1.401640 6.841136 5.614956 6.724214 4.471429 5.276791 3.070699 4.994252 2.541908 3.771164 0.000000 2.819730 2.825814 3.710568 1.461480 9.227408 7.916937 9.202657 6.903599 7.764453 5.497166 7.432334 5.010585 6.134640 2.488575 0.000000 1.905479 3.844981 4.631475 2.495823 10.037207 8.795827 10.064962 7.797616 8.633484 6.419543 8.271460 5.916237 6.973651 3.526537 1.528839 0.000000 12.058784 7.363322 7.127727 9.158660 1.104053 2.234358 2.234859 3.365839 3.362251 4.715560 4.724286 5.767590 5.763050 7.771052 10.125430 10.982048 0.000000 11.072002 6.759445 6.407423 8.424516 1.106114 2.190173 2.190632 2.903607 2.900434 4.140670 4.144949 5.088063 5.082413 7.079980 9.417330 10.074832 1.785615 0.000000 9.815963 4.968437 5.367981 7.011823 2.235394 1.104712 3.421446 2.206006 3.294709 2.925675 4.543537 4.285624 4.931800 5.626094 7.767085 8.532302 2.794367 2.425318 0.000000 10.356828 5.343024 5.511210 7.290206 2.212822 1.109391 2.989694 2.171438 3.018450 3.085525 4.290865 4.342031 4.818136 5.901788 8.127497 9.142166 2.452567 3.077019 1.778861 0.000000 11.439905 7.173571 6.250514 8.499217 2.212027 2.990758 1.109731 3.027809 2.175563 4.311051 3.114828 4.849647 4.362067 7.216336 9.683428 10.663610 2.449567 3.075528 4.040515 3.110909 0.000000 11.327279 7.467394 6.368710 8.661297 2.234211 3.419899 1.105248 3.300132 2.208399 4.564869 2.960243 4.964935 4.309749 7.417183 9.894172 10.660434 2.793236 2.422125 4.228399 4.039292 1.780167 0.000000 7.142766 2.198658 2.750156 4.170037 4.329382 2.941378 4.610742 2.192516 3.467685 1.091793 3.948560 2.177447 3.449379 2.776827 4.980014 5.910810 5.165199 4.645212 2.890662 3.245827 5.137399 5.465084 0.000000 9.401243 6.445425 4.600269 6.905634 4.335636 4.598089 2.957144 3.445963 2.184910 3.952933 1.096123 3.453403 2.174366 5.928446 8.308883 9.112202 5.178118 4.650549 5.448977 5.122553 3.273094 2.922869 5.044548 0.000000 7.025714 4.903592 2.627020 4.701887 5.806029 5.411208 4.819775 3.901981 3.430797 3.456546 2.176637 2.184962 1.098461 4.024664 6.157267 6.930975 6.789829 6.077111 6.017900 5.896416 5.218313 5.089290 4.351382 2.498357 0.000000 4.942701 3.243935 1.022180 2.451899 6.828948 5.953027 6.258624 4.503044 4.736051 3.378841 3.928106 2.072878 2.517697 2.076757 3.913062 4.737137 7.828767 7.076849 6.265283 6.346617 6.710754 6.755190 3.751495 4.605138 2.265966 0.000000 2.881915 3.255236 2.532053 1.021676 8.641744 7.559189 8.286528 6.261747 6.770028 4.932222 6.103265 3.952937 4.704517 2.125211 2.131087 2.817952 9.624389 8.834249 7.644406 7.886213 8.760474 8.838250 4.850105 6.811758 4.434903 2.211134 0.000000 2.999651 3.623082 4.357861 2.121780 9.995569 8.663484 9.900431 7.634368 8.453323 6.235703 8.060423 5.686171 6.738115 3.242613 1.106554 2.168681 10.862435 10.268086 8.583548 8.773400 10.290282 10.624312 5.747174 8.897102 6.676019 4.433083 2.532848 0.000000 3.804235 2.297900 3.880995 2.067520 8.809295 7.412759 8.949858 6.570299 7.588748 5.190066 7.457838 4.993434 6.266589 2.497340 1.107131 2.154296 9.645457 9.016074 7.170037 7.559108 9.422533 9.712457 4.489004 8.417130 6.476878 4.341067 2.983762 1.792982 0.000000 2.435831 3.695589 4.484068 2.756862 9.511596 8.333513 9.610537 7.379652 8.222256 6.058972 7.922638 5.637446 6.695390 3.464345 2.198877 1.099266 10.477168 9.443894 7.994354 8.787886 10.298923 10.149021 5.559142 8.772655 6.724697 4.676614 3.113815 3.103113 2.550084 0.000000 2.434131 4.559298 5.637794 3.453496 10.872001 9.573039 10.988319 8.669734 9.584207 7.292787 9.291171 6.897879 8.010784 4.440298 2.195408 1.100115 11.780451 10.910152 9.239090 9.868478 11.576049 11.619602 6.680647 10.159102 8.001719 5.790506 3.829117 2.507629 2.537287 1.818140 0.000000 C12H15ClN2O 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 0 223.5941999999999 AuxInfo=1/0/N:5,7,6,11,13,16,15,10,9,8,12,14,1,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s8;s9;s3s10;s11s12;s2s3s4;s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s11;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4421960 0.1513252 0.1414950 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7259 LenP2D= 23520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.79D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 185 185 185 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1109.84561936072 -1109.72785235144 0.117767009287 -1110.04679328325 -0.318940931812 -1110.05944474204 -0.012651458795 -1110.15114556539 -0.091700823349 -1110.16317681572 -0.012031250323 -1110.16408988109 -0.000913065376 -1110.16422150785 -0.000131626755 -1110.16422601780 -0.000004509956 -1110.16425399207 -0.000027974270 -1110.16425413642 -0.000000144349 -1110.16425426968 -0.000000133260 -1110.16425444701 -0.000000177328 -1110.16425448314 -0.000000036131 -1110.16425448427 -0.000000001123 -1110.16425448433 -0.000000000061 -1110.16425448434 -0.000000000015 -1110.16425448 17 1.105615436110e+03 -4.819931806333e+03 1.497818597634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024009. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 3.75D+02 1.10D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 9.42D+01 2.89D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 3.37D-01 5.15D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 1.52D-04 1.07D-03. 60 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 2.58D-08 1.59D-05. 5 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 2.05D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 7.90D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 439 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.739 -3.276 156.804 8.993 -0.941 86.830 358.312 -12.035 324.500 18.045 -2.025 135.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1510.600S 2018-04-16T11:10:59.000+02:00 -100.69496 -18.73257 -14.04055 -14.02996 -10.03318 -9.96615 -9.95174 -9.94947 -9.90261 -9.90036 -9.89952 -9.89605 -9.89336 -9.89136 -9.89125 -9.88883 -9.17364 -6.99907 -6.98614 -6.98561 -0.96286 -0.86752 -0.84786 -0.78219 -0.77199 -0.72819 -0.68618 -0.67444 -0.64501 -0.62054 -0.58973 -0.56196 -0.54457 -0.52512 -0.51568 -0.50846 -0.46747 -0.44810 -0.42404 -0.41741 -0.41175 -0.40498 -0.39916 -0.38585 -0.37407 -0.36786 -0.36119 -0.35567 -0.35088 -0.33352 -0.32628 -0.31142 -0.30389 -0.29580 -0.29471 -0.28312 -0.26628 -0.26113 -0.25279 -0.22250 -0.21555 -0.21186 -0.18032 -0.03872 -0.03181 -0.02834 0.01791 0.03171 0.08125 0.08957 0.09587 0.09901 0.10257 0.10693 0.11178 0.11805 0.12428 0.14127 0.14843 0.15251 0.16093 0.16409 0.17083 0.17834 0.18248 0.18592 0.19808 0.20425 0.21629 0.22498 0.23223 0.23673 0.24060 0.25140 0.25844 0.26638 0.27557 0.27705 0.28680 0.29672 0.30484 0.31366 0.31611 0.32028 0.32542 0.32799 0.34834 0.35413 0.35982 0.36407 0.37301 0.38290 0.39090 0.39590 0.39976 0.41401 0.42069 0.42621 0.43764 0.45236 0.46378 0.47356 0.48531 0.48972 0.49730 0.50989 0.52154 0.55077 0.55623 0.56195 0.57341 0.58540 0.60600 0.63547 0.64204 0.66060 0.67291 0.69677 0.70146 0.72194 0.73718 0.74344 0.74948 0.79068 0.80371 0.81505 0.83893 0.88558 0.89473 0.90657 0.91639 0.94893 0.96147 0.96400 0.97055 0.98307 1.00113 1.01917 1.04533 1.06708 1.08181 1.09592 1.09962 1.11722 1.12784 1.15109 1.16507 1.19116 1.20278 1.21371 1.23574 1.32409 1.37455 1.38616 1.42609 1.44823 1.48558 1.70757 5.89477 5.90559 5.91778 8.63347 22.30915 22.39189 22.47395 22.55151 22.57700 22.58970 22.60286 22.64177 22.68365 22.69197 22.74596 22.81406 31.46551 31.51291 41.55116 217.50408 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 Cl O N 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 -0.086336 -0.304434 -0.493960 -0.413917 -0.445670 -0.553387 -0.544857 0.340331 0.289788 -0.558037 -0.419336 0.509142 -0.483137 0.291075 -0.328184 -0.550217 0.215637 0.222478 0.228609 0.225811 0.221733 0.223388 0.315348 0.237243 0.213260 0.290344 0.295781 0.243745 0.269789 0.280789 0.267179 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 N N C C C C C C C C C C C C -0.086336 -0.304434 -0.203617 -0.118135 -0.007555 -0.098967 -0.099736 0.340331 0.289788 -0.242689 -0.182093 0.509142 -0.269877 0.291075 0.185350 -0.002248 0.00000 -5.21511063e-02 5.33429742e-01 -1.21618476e-01 2.39738956e+02 -3.27646331e+00 1.56803705e+02 8.99280805e+00 -9.41125562e-01 8.68301265e+01 -7.4496 -1.0937 0.0025 0.0027 0.0027 4.0456 15.1227 36.0186 57.4506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0541 35.9020 57.4475 62.2000 95.2211 107.1496 137.8112 168.3789 220.0126 226.6116 254.7723 292.7565 319.4124 360.1370 402.8488 417.2932 429.9021 472.6455 522.6283 562.9657 582.4172 599.2312 605.7397 622.4830 702.3550 707.3595 708.9898 746.5409 778.5601 812.3277 849.8634 852.5271 881.8658 910.7742 927.2582 934.0354 935.8841 965.8801 986.7793 1018.5651 1040.7422 1049.6005 1089.5916 1121.9158 1128.9618 1156.5597 1165.3835 1179.9213 1200.1142 1210.0951 1215.2630 1236.3027 1259.0140 1271.9287 1291.5916 1293.5412 1298.1886 1314.6552 1365.8256 1379.5645 1435.0238 1439.3267 1444.0868 1460.4343 1461.9766 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