Gaussian 09 GINC-KIMIK2029 CBGUSER 000092389 EM64L-G09RevD.01 20-Jun-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 255.59299999999985 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,11,13,9,7,10,8,1,5,6,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s2;s5;s6s8;s1s7s8;s7;s9s11;s2;s13;s13;s14;s15;s16s17;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13702.inp" -scrdir="/scratch/" chk=000092389.chk nprocshared=4 mem=7GB #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 000092389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 5 5 5 6 7 7 8 8 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 10 7 13 6 6 8 23 24 9 10 11 9 10 12 12 19 20 14 15 16 21 17 22 18 25 18 26 27 1.7331 1.3635 1.3837 1.253 1.2531 1.4168 1.0123 1.0078 1.4236 1.3948 1.3948 1.3948 1.3949 1.3949 1.395 1.0869 1.0871 1.3835 1.3836 1.395 1.0858 1.3949 1.0859 1.3949 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 23 3 3 4 2 2 10 5 5 9 6 6 8 1 1 7 7 7 12 9 9 11 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 13 23 24 24 4 9 9 10 11 11 9 10 10 8 12 12 7 8 8 12 19 19 11 20 20 14 15 15 16 21 21 17 22 22 18 25 25 18 26 26 17 27 27 117.6099 118.6211 122.6597 118.719 122.3114 118.8484 118.8402 121.4725 118.5259 120.0016 119.6397 120.3551 120.0052 121.3336 118.6661 120.0003 119.3296 120.673 119.9974 120.0023 121.0365 118.9574 119.9932 122.3207 117.6859 119.1956 119.1667 121.6376 119.1778 122.3017 118.5101 119.1868 120.9023 119.9109 119.9991 120.0152 119.9851 119.9935 119.9981 120.0084 120.0053 119.9945 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 23 23 24 24 3 3 4 4 2 2 11 11 2 2 10 10 5 5 10 10 5 5 9 9 6 6 8 8 7 7 19 19 2 2 15 15 2 2 14 14 13 13 21 21 13 13 22 22 14 14 25 25 15 15 26 26 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 11 14 15 9 10 9 10 8 12 8 12 1 8 1 8 12 19 12 19 6 12 6 12 1 7 1 7 11 20 11 20 9 20 9 20 16 21 16 21 17 22 17 22 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 27 120.0106 -59.9942 -45.0026 135.0705 -179.9885 0.0175 -0.1382 179.8678 -179.9563 -0.001 0.0254 179.9807 -0.0053 -179.995 179.9996 0.0099 179.985 -0.7343 -0.0197 179.261 -0.0459 179.9993 179.948 -0.0067 0.0077 179.9973 -179.9862 0.0034 -179.9591 0.1908 -0.0031 -179.8533 0.0163 179.8733 -179.2793 0.5777 -179.9364 -1.1314 -0.0114 178.7936 179.9475 -0.0744 0.0225 -179.9995 -0.008 179.7267 -178.8585 0.8761 -0.0142 179.994 -179.9925 0.0158 0.0158 179.9378 -179.7189 0.203 -0.0046 -179.9265 179.9871 0.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43769 LenC2= 7462 LenP2D= 24523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.65D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.01384 0.01477 0.01782 0.01862 0.01968 0.02004 0.02153 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02170 0.02191 0.02193 0.02231 0.02247 0.02291 0.02513 0.02727 0.04922 0.09698 0.13861 0.15437 0.15804 0.15981 0.15999 0.16000 0.16003 0.16018 0.16070 0.20628 0.21759 0.21999 0.22798 0.23255 0.23553 0.24317 0.24853 0.24904 0.25037 0.25154 0.25746 0.26535 0.31163 0.35167 0.35212 0.35264 0.35269 0.35283 0.35296 0.35341 0.39252 0.41460 0.42171 0.42413 0.42718 0.42823 0.44807 0.45608 0.45782 0.46185 0.46307 0.46494 0.46520 0.47028 0.47391 0.48730 0.50694 0.53800 0.73958 0.77006 0.82570 RFO step: Lambda=-1.58345375D-07. 1 2 0.00088004 0.00000030 0.00000061 0.00000058 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 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 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 3.43388 2.63756 2.69828 2.44435 2.48373 2.58501 1.92574 1.94109 2.74573 2.65371 2.69818 2.73308 2.70577 2.68185 2.63420 2.06380 2.06475 2.66908 2.66273 2.66951 2.06864 2.67013 2.06702 2.67375 2.06971 2.67340 2.06951 2.06905 2.11258 2.08860 2.04326 2.15132 2.12559 2.07718 2.08042 2.03847 2.15144 2.09148 2.14979 2.10772 2.02566 2.12373 2.04762 2.11182 2.08359 2.05905 2.14055 2.08098 2.09117 2.11084 2.11582 2.05345 2.11388 2.12319 2.03012 2.12563 2.07116 2.10288 2.10905 2.07422 2.08308 2.12588 2.10305 2.08318 2.09691 2.10113 2.08527 2.09678 2.09106 2.09580 2.09630 2.79982 -0.40638 -0.87425 2.36448 -3.14156 0.00492 -0.00360 -3.14031 -3.13902 0.00937 0.00320 -3.13159 -0.05590 3.08443 -3.13523 0.00509 -3.08092 0.03963 -0.00581 3.11475 0.00115 3.13569 3.13807 -0.01058 -0.00278 3.14006 -3.13982 0.00302 -3.13811 0.01144 0.01024 -3.12339 -0.00176 3.13160 -3.12207 0.01128 -3.05617 0.07061 -0.01703 3.10974 3.05746 -0.07869 0.01315 -3.12300 0.00813 3.13910 -3.11859 0.01238 -0.00030 3.14112 3.13571 -0.00606 0.00423 3.13816 -3.12665 0.00727 -0.00823 3.14103 3.13354 -0.00038 0.00002 0.00006 0.00011 -0.00014 -0.00009 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00007 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00003 -0.00001 0.00004 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -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 -0.00001 0.00000 -0.00001 -0.00001 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 0.00004 0.00011 0.00009 -0.00009 -0.00009 0.00001 -0.00001 0.00001 -0.00012 -0.00010 0.00000 -0.00010 0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00008 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00020 -0.00012 -0.00003 0.00015 0.00000 0.00004 -0.00003 -0.00001 -0.00004 0.00003 -0.00001 0.00006 -0.00005 0.00005 -0.00006 0.00001 -0.00002 -0.00003 0.00006 -0.00008 0.00002 0.00006 0.00003 -0.00010 0.00006 0.00001 -0.00006 0.00006 -0.00004 0.00005 -0.00001 0.00000 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00013 -0.00013 0.00103 0.00090 -0.00013 0.00003 0.00028 0.00045 0.00016 0.00021 -0.00013 -0.00008 -0.00020 -0.00025 0.00006 0.00001 0.00017 0.00025 -0.00010 -0.00002 0.00027 0.00022 0.00011 0.00006 -0.00019 -0.00014 -0.00004 0.00001 -0.00021 -0.00007 -0.00016 -0.00003 0.00018 0.00004 0.00010 -0.00004 -0.00006 -0.00011 0.00008 0.00002 0.00002 0.00007 -0.00010 -0.00005 -0.00007 0.00000 -0.00002 0.00005 0.00012 0.00002 0.00007 -0.00003 0.00009 0.00004 0.00002 -0.00003 -0.00011 -0.00006 -0.00001 0.00004 0.00007 0.00014 0.00025 -0.00012 -0.00007 0.00006 0.00001 0.00000 0.00005 0.00003 0.00001 -0.00001 0.00003 0.00013 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00024 -0.00008 -0.00012 0.00020 -0.00012 0.00015 -0.00002 0.00003 0.00002 -0.00002 0.00003 -0.00009 0.00006 0.00012 0.00003 -0.00015 -0.00001 -0.00001 0.00002 -0.00004 0.00011 -0.00007 0.00013 -0.00006 -0.00007 -0.00004 -0.00002 0.00008 -0.00004 0.00010 -0.00007 -0.00003 0.00006 -0.00003 -0.00002 0.00007 -0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00007 0.00005 0.00005 0.00079 -0.00036 -0.00060 0.00006 0.00004 -0.00023 -0.00025 -0.00031 -0.00040 -0.00021 -0.00031 0.00047 0.00069 -0.00025 -0.00003 -0.00051 -0.00050 0.00026 0.00027 -0.00003 0.00007 -0.00002 0.00008 0.00009 -0.00012 0.00007 -0.00014 0.00024 -0.00003 0.00015 -0.00013 -0.00032 -0.00003 -0.00033 -0.00004 -0.00028 -0.00027 -0.00003 -0.00002 0.00024 0.00017 0.00000 -0.00006 0.00013 0.00006 0.00012 0.00004 -0.00007 0.00002 0.00000 0.00008 -0.00020 -0.00006 -0.00013 0.00001 0.00017 0.00003 0.00009 -0.00005 0.00011 0.00024 0.00034 -0.00021 -0.00016 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00001 -0.00011 0.00004 0.00018 -0.00003 -0.00001 0.00000 -0.00011 -0.00006 0.00003 -0.00002 0.00006 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00044 -0.00019 -0.00015 0.00035 -0.00013 0.00018 -0.00006 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00017 -0.00004 -0.00013 -0.00003 -0.00004 0.00008 -0.00012 0.00013 -0.00001 0.00016 -0.00015 -0.00001 -0.00003 -0.00007 0.00013 -0.00008 0.00016 -0.00008 -0.00004 0.00009 -0.00005 0.00001 0.00009 -0.00009 -0.00005 0.00001 0.00004 0.00003 -0.00010 0.00007 0.00018 0.00066 0.00067 0.00030 -0.00007 0.00007 0.00005 0.00019 -0.00015 -0.00020 -0.00034 -0.00039 0.00028 0.00044 -0.00019 -0.00002 -0.00034 -0.00025 0.00016 0.00024 0.00023 0.00028 0.00010 0.00015 -0.00010 -0.00026 0.00004 -0.00013 0.00004 -0.00011 -0.00001 -0.00016 -0.00014 0.00001 -0.00023 -0.00008 -0.00034 -0.00038 0.00005 0.00001 0.00026 0.00025 -0.00010 -0.00012 0.00006 0.00006 0.00010 0.00010 0.00005 0.00003 0.00007 0.00005 -0.00011 -0.00003 -0.00011 -0.00002 0.00006 -0.00003 0.00007 -0.00001 3.43398 2.63780 2.69862 2.44414 2.48357 2.58508 1.92574 1.94109 2.74565 2.65364 2.69819 2.73297 2.70581 2.68203 2.63416 2.06379 2.06475 2.66897 2.66267 2.66954 2.06862 2.67019 2.06700 2.67379 2.06970 2.67339 2.06949 2.06905 2.11213 2.08841 2.04311 2.15166 2.12546 2.07737 2.08036 2.03850 2.15143 2.09149 2.14981 2.10769 2.02567 2.12390 2.04758 2.11168 2.08355 2.05901 2.14062 2.08086 2.09130 2.11083 2.11598 2.05330 2.11388 2.12317 2.03005 2.12577 2.07107 2.10304 2.10898 2.07418 2.08317 2.12582 2.10306 2.08326 2.09681 2.10108 2.08529 2.09682 2.09109 2.09570 2.09637 2.79999 -0.40572 -0.87358 2.36478 3.14156 0.00500 -0.00355 -3.14011 -3.13917 0.00918 0.00286 -3.13198 -0.05562 3.08487 -3.13542 0.00508 -3.08126 0.03938 -0.00565 3.11499 0.00138 3.13597 3.13816 -0.01043 -0.00288 3.13980 -3.13978 0.00289 -3.13808 0.01133 0.01022 -3.12355 -0.00190 3.13160 -3.12230 0.01120 -3.05650 0.07023 -0.01698 3.10975 3.05772 -0.07844 0.01305 -3.12311 0.00819 3.13916 -3.11849 0.01248 -0.00025 3.14115 3.13577 -0.00601 0.00412 3.13813 -3.12676 0.00725 -0.00817 3.14101 3.13361 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000026 0.002868 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.719871e-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 1 2 2 3 4 5 5 5 6 7 7 8 8 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 10 7 13 6 6 8 23 24 9 10 11 9 10 12 12 19 20 14 15 16 21 17 22 18 25 18 26 27 1.8171 1.3957 1.4279 1.2935 1.3143 1.3679 1.0191 1.0272 1.453 1.4043 1.4278 1.4463 1.4318 1.4192 1.394 1.0921 1.0926 1.4124 1.4091 1.4126 1.0947 1.413 1.0938 1.4149 1.0952 1.4147 1.0951 1.0949 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 8 23 3 3 4 2 2 10 5 5 9 6 6 8 1 1 7 7 7 12 9 9 11 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 13 23 24 24 4 9 9 10 11 11 9 10 10 8 12 12 7 8 8 12 19 19 11 20 20 14 15 15 16 21 21 17 22 22 18 25 25 18 26 26 17 27 27 121.0417 119.6681 117.0702 123.2614 121.7871 119.0138 119.199 116.7957 123.2687 119.8328 123.174 120.7636 116.0619 121.6806 117.3199 120.9983 119.3807 117.9749 122.6444 119.2316 119.8151 120.9422 121.2278 117.6541 121.1166 121.6501 116.3174 121.7897 118.6686 120.4861 120.8398 118.8438 119.3516 121.8039 120.4961 119.3572 120.1438 120.386 119.4773 120.1368 119.8088 120.0804 120.1093 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 7 7 23 23 24 24 3 3 4 4 2 2 11 11 2 2 10 10 5 5 10 10 5 5 9 9 6 6 8 8 7 7 19 19 2 2 15 15 2 2 14 14 13 13 21 21 13 13 22 22 14 14 25 25 15 15 26 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 11 14 15 9 10 9 10 8 12 8 12 1 8 1 8 12 19 12 19 6 12 6 12 1 7 1 7 11 20 11 20 9 20 9 20 16 21 16 21 17 22 17 22 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 160.4177 -23.2837 -50.091 135.4747 180.002 0.282 -0.2063 -179.9264 -179.8529 0.5371 0.1831 -179.4269 -3.2029 176.7245 -179.6355 0.2919 -176.5238 2.2708 -0.3327 178.462 0.0659 179.6617 179.7981 -0.6061 -0.1592 179.9124 -179.8984 0.1732 -179.8006 0.6556 0.5865 -178.9573 -0.1008 179.4272 -178.8815 0.6465 -175.1056 4.0455 -0.9759 178.1751 175.1793 -4.5087 0.7534 -178.9346 0.4658 179.8573 -178.6821 0.7093 -0.0172 179.9727 179.6628 -0.3473 0.2426 179.8032 -179.1441 0.4166 -0.4715 179.968 179.5387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.59299999999985 AuxInfo=1/0/N:18,16,17,14,15,12,11,13,9,7,10,8,1,5,6,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s2;s5;s6s8;s1s7s8;s7;s9s11;s2;s13;s13;s14;s15;s16s17;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.976053 0.000000 6.289189 6.254055 0.000000 5.292601 6.299962 2.195232 0.000000 3.006958 4.845482 4.088177 2.458351 0.000000 5.178651 5.575965 1.253031 1.253131 2.835771 0.000000 2.705084 1.363489 4.926596 4.955317 3.713969 4.213056 0.000000 2.723212 3.672090 3.580588 2.754943 1.416764 2.457042 2.415932 0.000000 4.017661 4.152940 2.306058 2.306046 2.430478 1.423556 2.789754 1.394800 0.000000 1.733113 2.406349 4.722046 4.148312 2.439327 3.728132 1.394831 1.394883 2.416000 0.000000 4.005405 2.370904 4.094954 4.720563 4.206420 3.706674 1.394846 2.789675 2.416034 2.415951 0.000000 4.522863 3.649076 2.700252 3.558775 3.708264 2.424356 2.416071 2.415981 1.394931 2.789823 1.394960 0.000000 3.960328 1.383679 6.879181 7.122313 5.806350 6.322854 2.349975 4.613536 4.939476 3.441927 2.938691 4.251377 0.000000 4.128965 2.386713 6.802590 6.965780 5.709014 6.235024 2.844913 4.627231 4.952507 3.632413 3.348167 4.407599 1.383542 0.000000 5.164279 2.386387 7.879643 8.330871 7.107381 7.446867 3.495956 5.870719 6.078490 4.701324 3.834552 5.202628 1.383575 2.415920 0.000000 5.448607 3.658473 7.766968 8.088267 6.976714 7.321585 4.188982 5.919373 6.124082 5.006059 4.473701 5.476480 2.396224 1.394952 2.789644 0.000000 6.269749 3.658304 8.725683 9.289801 8.160677 8.377630 4.655717 6.934903 7.065712 5.828281 4.848389 6.134425 2.396329 2.789830 1.394915 2.415972 0.000000 6.388850 4.150555 8.674918 9.181875 8.104004 8.322128 4.933309 6.955447 7.085260 5.953715 5.114763 6.252361 2.766876 2.416049 2.415864 1.394873 1.394777 0.000000 4.870733 2.620032 4.730865 5.667770 5.293124 4.566833 2.165727 3.876431 3.393898 3.407798 1.086932 2.143718 2.837132 3.405574 3.370339 4.307808 4.279901 4.681398 0.000000 5.609103 4.499598 2.422648 3.926432 4.606012 2.679506 3.385072 3.416218 2.179279 3.876307 2.130014 1.087127 4.942577 5.082739 5.728134 5.985100 6.541952 6.655871 2.426361 0.000000 3.565070 2.654707 6.261249 6.190986 4.876466 5.585826 2.681549 3.930663 4.371570 3.080603 3.294268 4.100231 2.167657 1.085814 3.409567 2.137947 3.875259 3.389673 3.662465 4.871997 0.000000 5.451583 2.630161 8.185477 8.670976 7.447260 7.772013 3.790477 6.202283 6.399738 5.017392 4.105458 5.490902 2.153257 3.400487 1.085856 3.875499 2.153013 3.399284 3.573817 5.988317 4.311173 0.000000 2.544855 4.942534 5.099949 3.403707 1.012265 3.847834 4.013085 2.099011 3.336048 2.625544 4.777941 4.510163 5.924873 5.830971 7.232896 7.107978 8.296895 8.242646 5.852574 5.477487 4.982969 7.565932 0.000000 4.008447 5.752838 3.744796 1.753179 1.007817 2.535327 4.545549 2.136347 2.675276 3.363981 4.822414 4.062448 6.681651 6.528904 7.976625 7.748260 9.001961 8.901575 5.892012 4.798790 5.668253 8.322084 1.738044 0.000000 5.921361 4.537524 7.993536 8.253019 7.223516 7.558539 4.882664 6.283864 6.477498 5.516169 5.129631 5.947349 3.382643 2.154363 3.875742 1.086105 3.400083 2.153971 5.059074 6.422097 2.456609 4.961596 7.351055 7.928726 0.000000 7.223893 4.537017 9.590230 10.257520 9.167505 9.304982 5.583208 7.917637 8.001283 6.801852 5.701158 6.994815 3.382593 3.875914 2.154129 3.400239 1.086084 2.154115 5.014265 7.321909 4.961310 2.479391 9.306429 10.009831 4.297027 0.000000 7.407087 5.236681 9.508582 10.083614 9.077832 9.216470 5.992486 7.949895 8.032415 6.992573 6.101612 7.178705 3.853003 3.400281 3.400160 2.154089 2.154063 1.086127 5.616861 7.502985 4.282536 4.296075 9.220359 9.849099 2.480656 2.481024 0.000000 0.7221792 0.2192984 0.1865385 -14.02490 -10.00224 -9.99827 -9.98239 -9.98051 -9.97111 -9.93787 -9.92811 -9.91919 -9.91896 -9.91768 -9.91723 -9.91342 -9.21553 -7.04117 -7.02723 -7.02686 -1.14640 -1.03431 -0.97807 -0.88549 -0.82954 -0.81301 -0.80228 -0.75491 -0.70595 -0.70029 -0.69803 -0.65186 -0.59410 -0.58524 -0.57362 -0.56036 -0.52479 -0.51494 -0.49786 -0.49176 -0.47137 -0.45795 -0.45535 -0.44417 -0.43231 -0.42675 -0.41449 -0.41206 -0.39898 -0.39258 -0.37825 -0.36221 -0.35069 -0.33476 -0.32528 -0.32204 -0.30898 -0.30018 -0.29100 -0.26849 -0.25991 -0.24894 -0.24392 -0.23647 -0.22150 -0.21094 -0.12524 -0.05787 -0.04984 -0.04533 -0.03755 -0.01586 0.06970 0.07494 0.08970 0.09131 0.09639 0.10683 0.11831 0.12477 0.12817 0.13186 0.13524 0.14739 0.15338 0.17573 0.19099 0.19996 0.20567 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73511 -18.82018 -18.79352 -18.78927 -14.21572 -14.02490 -10.00224 -9.99827 -9.98239 -9.98051 -9.97111 -9.93787 -9.92811 -9.91919 -9.91896 -9.91768 -9.91723 -9.91342 -9.21553 -7.04117 -7.02723 -7.02686 -1.14640 -1.03431 -0.97807 -0.88549 -0.82954 -0.81301 -0.80228 -0.75491 -0.70595 -0.70029 -0.69803 -0.65186 -0.59410 -0.58524 -0.57362 -0.56036 -0.52479 -0.51494 -0.49786 -0.49176 -0.47137 -0.45795 -0.45535 -0.44417 -0.43231 -0.42675 -0.41449 -0.41206 -0.39898 -0.39258 -0.37825 -0.36221 -0.35069 -0.33476 -0.32528 -0.32204 -0.30898 -0.30018 -0.29100 -0.26849 -0.25991 -0.24894 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0.76659 0.08602 0.15049 0.19501 1.17438 0.81395 0.77753 0.26941 0.83199 0.81782 0.92202 -0.03523 0.13843 -0.06669 1.17429 0.81405 0.75288 0.50398 0.92529 0.81956 0.91303 0.15708 0.21954 0.07532 1.17431 0.81408 0.75179 0.52198 0.89733 0.80743 0.94762 0.06078 0.20765 0.20099 1.17439 0.81411 0.75728 0.51213 0.89096 0.78499 0.94631 -0.00369 0.18899 0.14933 1.17439 0.81414 0.75818 0.50497 0.90847 0.78815 0.92592 0.12964 0.19804 -0.00741 1.17437 0.81416 0.75503 0.51827 0.90930 0.80097 0.91972 0.12565 0.22113 0.01011 0.51287 0.21682 0.50918 0.20074 0.51658 0.22262 0.51514 0.21995 0.49456 0.19720 0.47421 0.14656 0.51944 0.24247 0.51931 0.24173 0.51942 0.24261 -3.9932 1.0109 -0.4989 4.1493 -118.4167 -110.9821 -104.9327 19.0817 0.5099 -4.0894 -6.9729 0.4617 6.5111 19.0817 0.5099 -4.0894 -159.1259 -35.5572 -1.6504 2.6992 15.8603 10.7097 -16.4149 -25.5028 -2.5792 -11.2698 -5652.3957 -1354.8645 -473.9324 358.3663 15.5266 27.2759 -21.2358 13.5988 22.4640 -1193.3964 -919.3454 -312.9556 -10.6060 -15.8609 -1.6258 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 0 255.59299999999985 AuxInfo=1/0/N:18,16,17,14,15,12,11,13,9,7,10,8,1,5,6,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s2;s5;s6s8;s1s7s8;s7;s9s11;s2;s13;s13;s14;s15;s16s17;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.945457 0.000000 6.459787 6.372539 0.000000 5.481266 6.444261 2.278527 0.000000 3.014645 4.816814 4.250080 2.628918 0.000000 5.323394 5.672188 1.293495 1.314332 2.959288 0.000000 2.788873 1.395735 4.998144 5.087704 3.729095 4.278592 0.000000 2.791604 3.725300 3.693758 2.854955 1.367929 2.531825 2.488251 0.000000 4.117964 4.220061 2.367992 2.387861 2.475496 1.452977 2.827162 1.446284 0.000000 1.817129 2.384801 4.808866 4.279062 2.434143 3.797462 1.404284 1.431832 2.441616 0.000000 4.123127 2.484581 4.128530 4.834696 4.254852 3.748822 1.427813 2.887136 2.451206 2.450627 0.000000 4.624221 3.733158 2.734793 3.651999 3.759802 2.453156 2.434269 2.493983 1.419176 2.807137 1.393957 0.000000 4.302365 1.427867 7.067369 7.489076 6.108401 6.568003 2.458095 4.927849 5.154083 3.688264 2.955947 4.339928 0.000000 5.050338 2.479963 7.065520 7.678672 6.545378 6.695389 3.061950 5.338331 5.374594 4.271784 3.199947 4.456598 1.412417 0.000000 5.163515 2.410023 8.147278 8.617764 7.190823 7.687606 3.586708 6.042267 6.281566 4.766745 4.035054 5.420416 1.409056 2.465201 0.000000 6.401026 3.752048 8.156550 8.967367 7.949154 7.921721 4.430739 6.725537 6.657466 5.678176 4.394811 5.614500 2.429996 1.412643 2.832799 0.000000 6.489878 3.707506 9.106279 9.780122 8.485918 8.773127 4.807505 7.294473 7.406294 6.057807 5.034118 6.404089 2.429587 2.835059 1.412971 2.448134 0.000000 7.024072 4.232452 9.112174 9.938804 8.821406 8.879050 5.150839 7.591025 7.571382 6.442524 5.184872 6.489231 2.808356 2.454811 2.453588 1.414887 1.414704 0.000000 4.975501 2.745567 4.771598 5.791578 5.346618 4.621030 2.186772 3.979020 3.444702 3.437345 1.092114 2.168258 2.674225 2.774416 3.586944 3.726287 4.364480 4.423978 0.000000 5.716371 4.645147 2.340839 3.923860 4.627168 2.613235 3.436854 3.465234 2.155750 3.899265 2.170510 1.092619 5.040258 5.006499 6.046882 5.993606 6.883945 6.861949 2.520160 0.000000 4.820102 2.731667 6.450968 7.009161 5.983152 6.065354 2.889389 4.818503 4.816205 3.919109 2.959436 4.009085 2.182211 1.094677 3.453594 2.186173 3.929514 3.450640 2.774428 4.569410 0.000000 5.011063 2.600286 8.383403 8.703094 7.151649 7.849749 3.787594 6.090367 6.446977 4.801755 4.385667 5.711567 2.166292 3.445469 1.093818 3.926283 2.195896 3.455349 4.081850 6.395384 4.341243 0.000000 2.522788 4.885608 5.267948 3.580538 1.019059 3.977999 4.027270 2.071159 3.389503 2.627453 4.829558 4.564209 6.243832 6.769604 7.264563 8.180987 8.592754 8.999244 5.902873 5.507556 6.259399 7.152701 0.000000 4.039468 5.720955 3.837873 1.841646 1.027180 2.575562 4.535634 2.050660 2.643380 3.345806 4.821765 4.052135 6.962876 7.322147 8.066376 8.706019 9.337638 9.624091 5.900704 4.740103 6.700013 8.047115 1.800496 0.000000 7.124028 4.643336 8.422492 9.332867 8.479350 8.276046 5.152034 7.272812 7.107558 6.340474 4.980889 6.056589 3.422734 2.170746 3.928003 1.095242 3.442073 2.181247 4.314462 6.326714 2.510832 5.021418 8.755210 9.177227 0.000000 7.266618 4.579438 10.000498 10.683456 9.357599 9.680106 5.719941 8.188484 8.318495 6.936372 5.957579 7.314777 3.422151 3.930182 2.172255 3.441982 1.095136 2.180918 5.268545 7.768417 5.024586 2.528439 9.430201 10.220263 4.349486 0.000000 8.101334 5.326969 10.009857 10.940470 9.893493 9.850083 6.228298 8.654120 8.578388 7.527129 6.182872 7.446737 3.903251 3.445448 3.444856 2.180280 2.180425 1.094895 5.355753 7.733541 4.354960 4.363354 10.081422 10.681952 2.513675 2.513790 0.000000 0.7107249 0.2005253 0.1641402 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 43769 LenC2= 7340 LenP2D= 24005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.79D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1256.32745735103 -1256.31588936292 0.011567988111 -1256.62636688204 -0.310477519123 -1256.32867451197 0.297692370078 -1256.67834317374 -0.349668661775 -1256.71606118413 -0.037718010388 -1256.72173764936 -0.005676465231 -1256.72259050980 -0.000852860444 -1256.72267936971 -0.000088859903 -1256.72268412155 -0.000004751845 -1256.72256285244 0.000121269112 -1256.72256280753 0.000000044914 -1256.72256304298 -0.000000235448 -1256.72256312460 -0.000000081622 -1256.72256322570 -0.000000101103 -1256.72256323172 -0.000000006016 -1256.72256323191 -0.000000000194 -1256.72256323195 -0.000000000038 -1256.72256323196 -0.000000000011 -1256.72256323 19 1.253104257535e+03 -5.700166912763e+03 1.816930113425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57105669e+00 3.97702003e-01 -1.96294562e-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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007444147 0.034848044 -0.006372091 -0.003508397 0.029437765 0.022740724 0.007551979 -0.051318079 0.009752896 0.052171655 0.030209677 -0.024136891 -0.038007989 0.006187630 0.010428901 -0.025755714 -0.002724868 0.009000969 0.010717034 -0.002935548 -0.005635058 0.057155055 0.046185944 -0.027145251 -0.008946364 -0.017252422 0.006564682 -0.013757100 -0.016191087 0.010918843 0.011057571 -0.021704805 0.001936579 -0.016673849 -0.011887565 0.008544915 -0.000373391 -0.003780301 -0.001128828 0.003119286 -0.001452353 -0.023167534 -0.010066269 0.000153783 0.018220097 0.000112104 -0.001152679 -0.008956191 -0.008391076 -0.001441950 0.004134202 -0.011800185 -0.007059224 -0.007340079 -0.005366158 0.000148246 0.001086650 0.007108166 -0.002050856 -0.001456204 0.006828402 0.002563884 0.000269335 0.002613501 0.001969492 0.005622843 -0.005873118 0.006113488 0.000764811 0.006136303 -0.011930718 0.000695117 0.000812290 -0.000542650 -0.006095366 -0.004657505 -0.001519900 0.003700047 -0.004762085 -0.002872948 -0.002948117 0.057155055 0.016625130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1256.75308588982 -1256.75311452359 -0.000028633771 -1256.75311347451 0.000001049079 -1256.75311460656 -0.000001132051 -1256.75311473347 -0.000000126911 -1256.75311475829 -0.000000024823 -1256.75311476081 -0.000000002521 -1256.75311476099 -0.000000000179 -1256.75311476098 0.000000000011 -1256.75311476104 -0.000000000055 -1256.75311476 10 1.251775266189e+03 -5.619087824849e+03 1.777316778897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97488 1.00975 1.09177 0.92819 1.80245 1.78199 1.80281 0.22704 0.22893 0.22771 0.92227 0.65919 0.91991 0.93222 0.56322 0.97199 1.13226 0.85939 0.94126 0.90515 0.96500 1.20243 1.28336 0.15978 0.37490 0.45435 1.13275 0.85884 0.98964 0.93185 1.35593 0.87046 1.06328 0.44678 0.18843 0.37984 1.13272 0.85891 0.98193 0.94057 1.06473 1.15130 1.08249 0.31332 0.33648 0.41083 1.15908 0.83128 0.82087 0.76417 1.00626 0.98238 1.15771 0.23074 0.19702 0.50835 1.15964 0.83050 0.89028 0.65054 0.98692 0.94886 0.97628 0.16457 0.05173 0.31595 1.17444 0.81391 0.77871 0.27194 0.78373 0.93896 0.81061 -0.11078 -0.13970 0.17787 1.17439 0.81398 0.76792 0.28908 0.88990 0.89412 0.78503 -0.08738 -0.14328 0.16842 1.17424 0.81403 0.75369 0.36450 0.80213 0.89727 0.91153 -0.06680 -0.14640 0.23969 1.17430 0.81396 0.72001 0.80515 0.91854 0.74941 0.91915 0.17374 -0.00743 0.28615 1.17428 0.81414 0.74495 0.52956 0.94032 0.89308 0.81573 0.11564 0.05630 0.26445 1.17438 0.81402 0.75463 0.57378 0.91234 0.96279 0.74107 0.09493 0.13101 0.21607 1.17446 0.81402 0.77513 0.32338 0.79057 0.81128 0.92726 -0.04076 0.12317 -0.05296 1.17435 0.81411 0.75174 0.52600 0.92241 0.82182 0.88373 0.13891 0.19473 0.13268 1.17437 0.81411 0.75258 0.55154 0.89061 0.82624 0.90619 0.05370 0.21329 0.19619 1.17443 0.81415 0.75707 0.52441 0.88660 0.80422 0.90956 -0.01800 0.20681 0.14025 1.17443 0.81416 0.75808 0.51835 0.90684 0.79696 0.89654 0.10409 0.15381 0.06807 1.17441 0.81419 0.75520 0.53477 0.91393 0.81040 0.88064 0.13347 0.19874 0.02718 0.50974 0.20869 0.50534 0.20613 0.51204 0.21815 0.51066 0.22637 0.48560 0.19012 0.46512 0.16313 0.51474 0.25013 0.51480 0.24984 0.51480 0.24956 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O N N C C C C C C C C C C C C H H H H H H H H H -0.012157 -0.277880 -0.217804 -0.273282 -0.657871 0.024732 0.500314 0.447819 0.256122 -0.552967 -0.348438 -0.375030 0.354440 -0.360481 -0.378806 -0.199510 -0.191329 -0.242938 0.281572 0.288529 0.269810 0.262974 0.324280 0.371752 0.235139 0.235369 0.235640 0.00000 -1.99315144e+00 3.90028879e-01 -1.06272386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0661 0.9914 -0.2701 5.1692 -118.2406 -110.3191 -106.7854 21.0160 -0.0459 2.2687 -6.4589 1.4626 4.9963 21.0160 -0.0459 2.2687 -222.4178 -42.4543 3.6321 0.0896 26.0847 15.5112 -21.0551 -28.2571 0.2147 -14.1570 -6421.9553 -1534.1678 -330.1415 320.7947 -126.1342 -36.7492 -87.2056 -84.4639 -66.1139 -1307.8234 -1028.6233 -325.1873 21.3200 -12.1463 -47.8923 0 -1256.7531148 3.435E-9 4.422E-5 -4.8020396,1.087405,3.7146346,15.6248656,-0.0341418,1.6866956 C01 [X(C12H9Cl1N2O3)] -1.9931514 0.3900289 -0.1062724 @ -0.000011521 0.000019535 0.000008336 0.000022117 0.000114018 0.000049524 0.000013224 0.000143073 -0.000003081 -0.000062076 -0.000059563 -0.000001747 0.000064955 0.000061280 -0.000005859 0.000019911 -0.000102858 0.000016536 0.000066777 -0.000020951 0.000001904 -0.000035839 -0.000056428 0.000018827 0.000141778 0.000085318 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AuxInfo=1/0/N:18,16,17,14,15,12,11,13,9,7,10,8,1,5,6,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s2;s5;s6s8;s1s7s8;s7;s9s11;s2;s13;s13;s14;s15;s16s17;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000092389 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H9ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.59299999999985 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,11,13,9,7,10,8,1,5,6,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s2;s5;s6s8;s1s7s8;s7;s9s11;s2;s13;s13;s14;s15;s16s17;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14401.inp" -scrdir="/scratch/" chk=000092389-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000067 0.034932 0.012284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.327988e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1333.2426434086 206 480 206 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.59299999999985 AuxInfo=1/0/N:18,16,17,14,15,12,11,13,9,7,10,8,1,5,6,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s2;s5;s6s8;s1s7s8;s7;s9s11;s2;s13;s13;s14;s15;s16s17;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.945456 0.000000 6.459787 6.372539 0.000000 5.481266 6.444261 2.278527 0.000000 3.014646 4.816814 4.250079 2.628918 0.000000 5.323394 5.672188 1.293495 1.314332 2.959288 0.000000 2.788873 1.395736 4.998144 5.087704 3.729095 4.278592 0.000000 2.791604 3.725300 3.693757 2.854955 1.367929 2.531825 2.488251 0.000000 4.117964 4.220061 2.367992 2.387861 2.475496 1.452977 2.827162 1.446284 0.000000 1.817128 2.384801 4.808866 4.279062 2.434143 3.797462 1.404284 1.431833 2.441616 0.000000 4.123127 2.484582 4.128529 4.834696 4.254852 3.748821 1.427813 2.887136 2.451206 2.450627 0.000000 4.624221 3.733158 2.734793 3.652000 3.759802 2.453156 2.434269 2.493984 1.419176 2.807138 1.393956 0.000000 4.302364 1.427866 7.067368 7.489076 6.108401 6.568003 2.458094 4.927849 5.154082 3.688263 2.955947 4.339927 0.000000 5.050337 2.479963 7.065519 7.678672 6.545378 6.695388 3.061950 5.338332 5.374594 4.271784 3.199947 4.456598 1.412417 0.000000 5.163515 2.410023 8.147277 8.617765 7.190824 7.687606 3.586709 6.042267 6.281567 4.766745 4.035055 5.420416 1.409056 2.465201 0.000000 6.401026 3.752048 8.156550 8.967368 7.949155 7.921721 4.430739 6.725538 6.657466 5.678177 4.394812 5.614500 2.429997 1.412644 2.832800 0.000000 6.489878 3.707507 9.106278 9.780122 8.485918 8.773127 4.807505 7.294473 7.406294 6.057807 5.034118 6.404089 2.429587 2.835059 1.412971 2.448134 0.000000 7.024073 4.232453 9.112174 9.938804 8.821407 8.879051 5.150840 7.591026 7.571382 6.442525 5.184872 6.489231 2.808357 2.454812 2.453589 1.414887 1.414705 0.000000 4.975501 2.745567 4.771597 5.791578 5.346618 4.621030 2.186772 3.979020 3.444702 3.437345 1.092114 2.168258 2.674224 2.774415 3.586944 3.726287 4.364480 4.423978 0.000000 5.716370 4.645147 2.340839 3.923860 4.627168 2.613235 3.436854 3.465234 2.155750 3.899265 2.170509 1.092618 5.040257 5.006498 6.046882 5.993606 6.883945 6.861949 2.520160 0.000000 4.820102 2.731666 6.450968 7.009161 5.983153 6.065354 2.889389 4.818504 4.816205 3.919110 2.959436 4.009085 2.182210 1.094676 3.453594 2.186173 3.929513 3.450640 2.774428 4.569410 0.000000 5.011063 2.600286 8.383402 8.703094 7.151649 7.849748 3.787594 6.090367 6.446976 4.801755 4.385667 5.711567 2.166291 3.445469 1.093818 3.926283 2.195896 3.455350 4.081849 6.395384 4.341242 0.000000 2.522788 4.885607 5.267948 3.580538 1.019059 3.977999 4.027270 2.071159 3.389503 2.627453 4.829559 4.564209 6.243832 6.769603 7.264563 8.180988 8.592754 8.999244 5.902873 5.507556 6.259399 7.152701 0.000000 4.039468 5.720955 3.837873 1.841646 1.027179 2.575562 4.535634 2.050659 2.643380 3.345806 4.821765 4.052135 6.962875 7.322147 8.066376 8.706019 9.337638 9.624092 5.900704 4.740103 6.700014 8.047115 1.800496 0.000000 7.124027 4.643336 8.422492 9.332867 8.479350 8.276046 5.152034 7.272813 7.107558 6.340474 4.980889 6.056589 3.422734 2.170746 3.928003 1.095241 3.442073 2.181247 4.314462 6.326714 2.510832 5.021418 8.755210 9.177227 0.000000 7.266618 4.579438 10.000497 10.683456 9.357599 9.680106 5.719941 8.188484 8.318495 6.936372 5.957579 7.314777 3.422152 3.930182 2.172254 3.441981 1.095135 2.180918 5.268544 7.768416 5.024585 2.528439 9.430201 10.220263 4.349486 0.000000 8.101333 5.326969 10.009857 10.940469 9.893493 9.850082 6.228297 8.654120 8.578388 7.527129 6.182871 7.446736 3.903251 3.445447 3.444856 2.180279 2.180425 1.094894 5.355752 7.733540 4.354959 4.363354 10.081421 10.681952 2.513675 2.513790 0.000000 C12H9ClN2O3 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 0 255.59299999999985 AuxInfo=1/0/N:18,16,17,14,15,12,11,13,9,7,10,8,1,5,6,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s2;s5;s6s8;s1s7s8;s7;s9s11;s2;s13;s13;s14;s15;s16s17;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7107249 0.2005253 0.1641402 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= 43769 LenC2= 7340 LenP2D= 24005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.79D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1256.36539192811 -1256.49623779876 -0.130845870651 -1256.60510207424 -0.108864275481 -1254.69805294079 1.907049133448 -1256.44627997893 -1.748227038143 -1256.74772846193 -0.301448482996 -1256.74885274382 -0.001124281894 -1256.75261393038 -0.003761186556 -1256.75287316743 -0.000259237052 -1256.75289502878 -0.000021861352 -1256.75289912879 -0.000004100006 -1256.75305578465 -0.000156655860 -1256.75305527291 0.000000511741 -1256.75305583129 -0.000000558379 -1256.75305541981 0.000000411476 -1256.75305622057 -0.000000800759 -1256.75305625081 -0.000000030239 -1256.75305625154 -0.000000000729 -1256.75305625155 -0.000000000011 -1256.75305625156 -0.000000000011 -1256.75305625 20 1.251775555711e+03 -5.619088284840e+03 1.777317029469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746178. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.12D-14 1.19D-09 XBig12= 8.86D+02 1.94D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 4.51D+02 4.97D+00. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 1.92D+00 2.13D-01. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 2.34D-03 4.92D-03. 72 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 7.34D-07 9.23D-05. 19 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 6.10D-11 1.50D-06. 3 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 2.25D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.161 -2.766 173.647 -11.647 -6.029 94.437 547.134 -5.370 435.462 -39.463 -10.859 175.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1611S 2017-06-20T02:05:13.000+02:00 -100.72844 -18.83260 -18.79312 -18.79135 -14.20593 -14.03580 -10.01064 -10.00520 -9.98991 -9.98506 -9.97732 -9.94162 -9.93437 -9.93111 -9.93039 -9.92955 -9.92836 -9.92545 -9.20718 -7.03316 -7.01894 -7.01890 -1.09853 -1.01657 -0.94259 -0.88671 -0.81923 -0.79783 -0.79669 -0.74429 -0.70440 -0.70088 -0.69054 -0.64694 -0.59354 -0.58157 -0.57177 -0.55634 -0.52325 -0.50948 -0.49224 -0.47239 -0.46326 -0.46309 -0.45264 -0.43967 -0.42524 -0.41732 -0.41562 -0.40561 -0.39936 -0.39405 -0.37437 -0.36208 -0.35175 -0.34134 -0.32763 -0.32021 -0.31302 -0.29480 -0.29308 -0.26093 -0.25503 -0.25028 -0.24762 -0.23480 -0.22157 -0.21184 -0.13040 -0.06397 -0.05923 -0.05323 -0.04364 -0.03800 0.04765 0.06358 0.07283 0.07570 0.08138 0.09262 0.11261 0.11623 0.11929 0.12366 0.13131 0.13785 0.14299 0.16071 0.17072 0.18265 0.19430 0.20023 0.20837 0.21740 0.22687 0.23771 0.25140 0.25392 0.25803 0.26517 0.27629 0.29325 0.30139 0.31585 0.32025 0.32519 0.33279 0.33571 0.33916 0.34591 0.34821 0.35728 0.35956 0.36487 0.36848 0.37546 0.38392 0.38854 0.39124 0.39546 0.40179 0.42447 0.42766 0.43271 0.43592 0.45962 0.46217 0.47305 0.48220 0.50590 0.51809 0.51856 0.54739 0.56693 0.57779 0.57934 0.58034 0.59506 0.59868 0.60525 0.61540 0.64006 0.64688 0.67640 0.68017 0.68896 0.69309 0.70054 0.72088 0.73172 0.74248 0.77211 0.81853 0.84459 0.86178 0.87244 0.88985 0.89201 0.90395 0.92486 0.93726 0.93780 0.95453 1.00092 1.00330 1.02835 1.06350 1.08407 1.09036 1.09752 1.13548 1.15097 1.16566 1.21307 1.22252 1.27272 1.30194 1.38525 1.40640 1.44968 1.46363 1.56840 1.74453 1.79092 5.85838 5.89093 5.91351 8.83059 22.21549 22.27876 22.49515 22.53110 22.53676 22.55409 22.60699 22.61585 22.63783 22.68740 22.74333 22.74796 31.35409 31.47453 41.45900 41.54961 41.56044 217.73618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O N N C C C C C C C C C C C C H H H H H H H H H -0.012176 -0.277875 -0.217816 -0.273286 -0.657778 0.024755 0.500405 0.447787 0.256269 -0.553073 -0.348496 -0.375070 0.354545 -0.360528 -0.378928 -0.199496 -0.191359 -0.242904 0.281549 0.288497 0.269834 0.262998 0.324264 0.371734 0.235131 0.235385 0.235634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N N C C C C C C C C C C C C -0.012176 -0.277875 -0.217816 -0.273286 0.038220 0.024755 0.500405 0.447787 0.256269 -0.553073 -0.066947 -0.086574 0.354545 -0.090694 -0.115930 0.035634 0.044026 -0.007270 0.00000 1.97027355e+00 4.90756157e-01 1.14417863e-01 2.82161411e+02 -2.76603745e+00 1.73646915e+02 -1.16468154e+01 -6.02869352e+00 9.44373921e+01 -8.7120 -4.1585 -0.7399 0.0011 0.0017 0.0019 23.0894 37.5899 57.4068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0131 37.5881 57.4021 71.5752 106.1863 124.8595 170.4068 198.8699 244.7687 258.2855 290.0821 310.3456 334.6035 378.2348 410.7557 414.3960 423.3231 489.7761 491.4315 545.2261 558.5624 584.3056 601.3667 608.9772 630.8005 656.9119 676.0620 693.7494 718.3926 730.9901 755.0645 769.5787 796.7116 801.5311 814.8865 839.6883 914.2909 968.3438 974.0290 987.2662 992.8141 999.1056 1019.8387 1076.8677 1086.1785 1099.4175 1148.0694 1164.5290 1172.7081 1186.6094 1213.5262 1243.4552 1290.3741 1308.4800 1334.1683 1382.7213 1418.1392 1441.2853 1453.6163 1470.6012 1490.2048 1537.8366 1577.3504 1596.6711 1603.6171 1631.7161 3136.2550 3145.3430 3158.6676 3168.0401 3174.0727 3178.3576 3192.1676 3399.6052 3618.5908 5.2876 4.7888 6.5778 13.2964 8.8743 6.1689 9.8874 7.5757 7.4936 5.4711 6.2135 7.9284 8.5646 4.7962 2.9327 7.9461 7.6869 3.6710 4.2410 5.9165 1.2351 7.3752 4.2493 6.1062 5.4151 7.8488 5.8245 2.3015 4.9367 5.2597 1.2084 1.7601 6.0407 1.8714 3.5746 1.2476 1.4022 1.3242 1.3333 6.1032 1.3101 3.9067 2.0845 1.5209 5.4233 2.0841 1.7256 1.6250 1.0986 1.8035 4.2645 1.9630 3.8908 1.3537 6.5278 9.4126 5.5922 2.2714 3.0063 2.3118 5.8199 2.4076 2.0845 6.1545 6.4943 7.3190 1.0853 1.0891 1.0935 1.0969 1.0880 1.1005 1.0969 1.0530 1.0971 0.0016 0.0040 0.0128 0.0401 0.0590 0.0567 0.1692 0.1765 0.2645 0.2150 0.3081 0.4499 0.5650 0.4043 0.2915 0.8040 0.8116 0.5188 0.6035 1.0363 0.2270 1.4836 0.9054 1.3342 1.2695 1.9956 1.5685 0.6526 1.5011 1.6559 0.4059 0.6142 2.2591 0.7084 1.3985 0.5183 0.6906 0.7316 0.7453 3.5049 0.7608 2.2976 1.2774 1.0391 3.7698 1.4842 1.3401 1.2984 0.8901 1.4962 3.7001 1.7882 3.8170 1.3655 6.8460 10.6031 6.6262 2.7800 3.7427 2.9457 7.6148 3.3547 3.0557 9.2443 9.8397 11.4814 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