Gaussian 09 GINC-KIMIK2027 CBGUSER 000278134 EM64L-G09RevD.01 25-Mar-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 251.02189999999985 0 1 AuxInfo=1/0/N:16,14,15,11,13,12,7,6,10,8,9,2,1,5,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:30ClClOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s8;s5s9;s7s10;s1s6;s2s7;s3;s4;s5;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8136.inp" -scrdir="/scratch/" chk=000278134.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 12 13 8 14 9 15 10 16 7 8 12 11 13 9 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.8082 1.7904 1.3676 1.4533 1.3863 1.4553 1.3711 1.452 1.4053 1.4236 1.4879 1.4011 1.5004 1.407 1.4193 1.398 1.0877 1.1071 1.1118 1.1099 1.1127 1.0971 1.0931 1.0959 1.0971 1.0913 1.0947 1.0945 1.0936 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 7 7 8 6 6 11 3 3 6 4 4 8 5 5 9 7 7 10 1 1 1 6 6 18 2 2 2 7 7 20 3 3 3 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 8 12 12 11 13 13 6 9 9 8 10 10 9 11 11 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 119.1362 114.2719 117.8544 118.9673 122.3315 118.6919 120.6339 119.5059 119.8164 112.5296 126.4484 120.996 119.219 122.1552 118.4238 114.0354 124.968 120.9858 119.9804 119.9901 120.029 109.3165 106.9519 106.6323 112.6251 112.6515 108.3384 111.5872 106.1669 107.8936 113.0922 110.3066 107.5346 110.1633 109.7854 101.445 110.9361 112.0741 112.0485 109.629 110.5224 101.8661 111.3915 111.0935 111.9449 110.3204 110.2761 101.499 111.9898 110.963 111.3248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 15 15 9 9 9 16 16 10 10 10 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 13 13 6 6 6 11 11 11 3 3 6 6 4 4 8 8 5 5 9 9 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 14 14 14 9 9 15 15 15 10 10 16 16 16 7 7 7 7 8 8 8 8 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 6 9 22 23 24 8 10 25 26 27 9 11 28 29 30 11 13 11 13 3 9 3 9 1 18 19 1 18 19 10 17 10 17 2 20 21 2 20 21 4 10 4 10 5 11 5 11 7 17 7 17 179.7756 -2.0812 57.2707 -65.184 176.1394 122.9796 -62.2675 66.0719 -57.0888 -176.1934 -178.3261 2.863 59.981 -64.2463 177.6691 0.5352 178.124 -178.3435 -0.7548 178.607 0.3494 -2.4731 179.2693 61.5155 -57.2226 179.8704 -117.3662 123.8957 0.9887 -1.2939 178.97 -178.8752 1.3887 147.4958 27.877 -92.5876 -34.8955 -154.5142 85.0211 -3.5134 -178.4627 174.4857 -0.4637 6.0431 -175.0936 -179.164 -0.3006 179.9107 -0.3534 1.1774 -179.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43154 LenC2= 7866 LenP2D= 25239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.19D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00427 0.00815 0.00832 0.00993 0.01111 0.01532 0.01778 0.01864 0.01912 0.01957 0.01986 0.02082 0.02123 0.02216 0.02398 0.02835 0.05613 0.06236 0.07499 0.07759 0.09930 0.10047 0.10058 0.10601 0.10665 0.10673 0.14073 0.15367 0.15768 0.15950 0.16000 0.16001 0.16004 0.16014 0.16033 0.16047 0.16069 0.16098 0.16133 0.16710 0.17859 0.19697 0.22838 0.23071 0.23717 0.24425 0.24967 0.24990 0.25101 0.25251 0.25947 0.26994 0.30103 0.32376 0.32425 0.32775 0.32967 0.33246 0.33617 0.33761 0.33952 0.34086 0.34214 0.34287 0.34334 0.34455 0.34530 0.34755 0.35065 0.35498 0.37911 0.38033 0.38864 0.40190 0.42149 0.44154 0.45079 0.45713 0.46929 0.50303 0.50462 0.52756 0.68483 RFO step: Lambda=-2.49800612D-07. 1 2 3 0.00172828 0.00000384 0.00000000 0.00000250 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.67273 3.65313 2.63685 2.78779 2.65347 2.79776 2.64934 2.77292 2.68688 2.70156 2.82093 2.67210 2.83078 2.69171 2.69908 2.66592 2.06653 2.07489 2.06934 2.07573 2.07565 2.07914 2.09076 2.08092 2.08099 2.09349 2.07975 2.09046 2.09162 2.07800 2.11316 2.05287 2.05278 2.07756 2.12474 2.08088 2.09975 2.11031 2.07270 2.00913 2.16236 2.11015 2.06761 2.13568 2.07382 2.01770 2.16345 2.10172 2.10292 2.07632 2.10367 1.94210 1.80115 1.80242 1.98431 1.96249 1.95600 1.94854 1.80772 1.80544 1.98567 1.96798 1.93368 1.93436 1.93404 1.82132 1.91995 1.93804 1.91425 1.93140 1.92572 1.83086 1.92347 1.93051 1.92009 1.93690 1.94267 1.83272 1.91775 1.91704 1.91511 2.57285 -0.62805 1.37351 -0.76321 -2.82231 2.21567 -1.04558 1.09284 -1.04063 -3.10788 -3.03907 0.07560 1.01558 -1.12615 3.08597 -0.01638 3.09329 3.12506 -0.04845 3.11268 0.02846 -0.02877 -3.11299 1.41526 -0.60937 -2.85556 -1.72648 2.53207 0.28588 -0.00952 -3.12568 -3.11987 0.04716 1.44130 -0.59704 -2.81806 -1.73174 2.51312 0.29209 -0.06725 -3.09350 3.01175 -0.01450 0.08244 -3.03326 3.10396 -0.01174 -3.08961 0.02615 0.02383 3.13959 0.00007 -0.00016 0.00006 0.00000 0.00003 -0.00001 0.00007 0.00001 0.00002 -0.00005 -0.00001 -0.00003 0.00006 -0.00005 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00007 0.00006 0.00007 -0.00010 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00078 -0.00090 0.00037 0.00019 0.00005 -0.00013 0.00007 0.00006 -0.00007 -0.00015 0.00000 0.00002 0.00026 -0.00013 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00005 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00006 -0.00001 0.00001 0.00003 -0.00003 -0.00065 -0.00011 -0.00021 -0.00001 0.00029 -0.00028 0.00001 -0.00009 0.00007 0.00022 -0.00025 0.00005 0.00005 -0.00005 0.00005 -0.00002 0.00011 -0.00009 0.00000 -0.00022 0.00021 0.00009 -0.00038 -0.00027 0.00016 -0.00021 0.00057 0.00024 0.00039 0.00008 -0.00051 -0.00012 0.00004 -0.00013 -0.00011 0.00001 0.00020 0.00008 -0.00007 0.00011 -0.00003 -0.00004 -0.00002 0.00006 -0.00008 -0.00007 0.00005 -0.00005 -0.00009 0.00016 0.00001 -0.00324 -0.00274 -0.00016 -0.00025 -0.00013 -0.00013 0.00036 -0.00149 -0.00152 -0.00138 0.00115 0.00122 -0.00111 -0.00098 -0.00099 0.00030 -0.00007 0.00001 -0.00036 -0.00019 -0.00065 0.00010 -0.00037 -0.00065 -0.00032 -0.00107 -0.00094 -0.00062 -0.00136 0.00001 0.00015 0.00038 0.00051 0.00010 -0.00022 0.00028 -0.00026 -0.00058 -0.00009 0.00061 0.00014 0.00114 0.00067 -0.00076 -0.00084 -0.00027 -0.00034 -0.00008 -0.00022 0.00000 -0.00014 0.00014 -0.00036 0.00004 0.00003 0.00001 0.00005 0.00006 0.00002 0.00007 -0.00003 -0.00003 -0.00008 0.00006 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00029 -0.00004 0.00009 -0.00005 0.00001 0.00004 -0.00001 -0.00005 0.00007 0.00008 -0.00021 0.00008 -0.00008 0.00011 -0.00006 0.00006 -0.00007 0.00001 0.00002 0.00006 -0.00008 -0.00013 -0.00001 -0.00002 0.00010 0.00007 -0.00002 0.00002 0.00009 0.00022 -0.00010 -0.00009 -0.00009 -0.00001 -0.00007 0.00004 0.00002 -0.00003 0.00005 0.00002 -0.00002 0.00006 0.00004 -0.00010 0.00000 0.00005 -0.00006 0.00004 0.00003 -0.00005 -0.00002 -0.00021 -0.00114 0.00016 0.00019 0.00014 -0.00006 -0.00035 -0.00065 -0.00071 -0.00073 0.00046 0.00074 -0.00024 -0.00028 -0.00025 -0.00025 0.00004 -0.00016 0.00013 -0.00063 0.00028 -0.00072 0.00019 -0.00007 -0.00003 -0.00014 0.00002 0.00006 -0.00005 0.00009 -0.00002 -0.00020 -0.00031 0.00017 0.00010 0.00039 0.00046 0.00039 0.00068 0.00058 0.00085 -0.00040 -0.00013 0.00053 0.00025 0.00023 -0.00004 -0.00023 -0.00013 0.00006 0.00017 0.00093 -0.00126 0.00041 0.00022 0.00006 -0.00008 0.00013 0.00009 0.00000 -0.00018 -0.00003 -0.00005 0.00032 -0.00015 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00094 -0.00015 -0.00012 -0.00006 0.00030 -0.00024 0.00000 -0.00015 0.00015 0.00031 -0.00046 0.00013 -0.00002 0.00006 -0.00001 0.00004 0.00004 -0.00007 0.00002 -0.00016 0.00013 -0.00004 -0.00040 -0.00030 0.00025 -0.00014 0.00054 0.00026 0.00048 0.00030 -0.00061 -0.00022 -0.00005 -0.00014 -0.00017 0.00005 0.00022 0.00004 -0.00002 0.00014 -0.00005 0.00003 0.00002 -0.00005 -0.00008 -0.00002 0.00000 -0.00001 -0.00006 0.00011 -0.00001 -0.00345 -0.00388 0.00001 -0.00006 0.00001 -0.00018 0.00001 -0.00214 -0.00222 -0.00211 0.00160 0.00196 -0.00135 -0.00126 -0.00123 0.00005 -0.00002 -0.00015 -0.00023 -0.00082 -0.00038 -0.00062 -0.00018 -0.00072 -0.00035 -0.00121 -0.00092 -0.00055 -0.00141 0.00010 0.00013 0.00018 0.00021 0.00027 -0.00011 0.00067 0.00019 -0.00019 0.00060 0.00119 0.00099 0.00074 0.00054 -0.00024 -0.00058 -0.00004 -0.00039 -0.00031 -0.00034 0.00007 0.00004 3.67366 3.65187 2.63726 2.78802 2.65353 2.79769 2.64947 2.77301 2.68688 2.70138 2.82090 2.67205 2.83110 2.69156 2.69908 2.66596 2.06652 2.07487 2.06933 2.07577 2.07567 2.07914 2.09080 2.08090 2.08100 2.09354 2.07975 2.09047 2.09164 2.07799 2.11222 2.05272 2.05266 2.07750 2.12504 2.08064 2.09975 2.11016 2.07284 2.00944 2.16190 2.11028 2.06759 2.13574 2.07381 2.01775 2.16349 2.10165 2.10294 2.07616 2.10380 1.94205 1.80075 1.80213 1.98456 1.96234 1.95655 1.94880 1.80820 1.80574 1.98506 1.96776 1.93363 1.93422 1.93387 1.82137 1.92017 1.93808 1.91423 1.93154 1.92567 1.83089 1.92349 1.93046 1.92001 1.93688 1.94266 1.83271 1.91769 1.91715 1.91510 2.56941 -0.63193 1.37352 -0.76328 -2.82230 2.21549 -1.04557 1.09070 -1.04285 -3.10999 -3.03747 0.07756 1.01423 -1.12741 3.08473 -0.01633 3.09326 3.12491 -0.04868 3.11186 0.02808 -0.02939 -3.11317 1.41455 -0.60972 -2.85677 -1.72740 2.53152 0.28447 -0.00942 -3.12555 -3.11969 0.04736 1.44157 -0.59715 -2.81739 -1.73154 2.51292 0.29269 -0.06606 -3.09251 3.01248 -0.01396 0.08221 -3.03384 3.10393 -0.01212 -3.08992 0.02580 0.02390 3.13963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000030 0.009665 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.962707e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 12 13 8 14 9 15 10 16 7 8 12 11 13 9 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.9435 1.9332 1.3954 1.4752 1.4042 1.4805 1.402 1.4674 1.4218 1.4296 1.4928 1.414 1.498 1.4244 1.4283 1.4107 1.0936 1.098 1.095 1.0984 1.0984 1.1002 1.1064 1.1012 1.1012 1.1078 1.1006 1.1062 1.1068 1.0996 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 10 7 7 8 6 6 11 3 3 6 4 4 8 5 5 9 7 7 10 1 1 1 6 6 18 2 2 2 7 7 20 3 3 3 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 8 12 12 11 13 13 6 9 9 8 10 10 9 11 11 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 121.0749 117.6207 117.6156 119.0356 121.7387 119.2258 120.3068 120.9117 118.7569 115.1147 123.8942 120.9028 118.4653 122.3657 118.8212 115.6058 123.9564 120.4198 120.4884 118.9642 120.5313 111.2739 103.198 103.2712 113.6925 112.4423 112.0707 111.6429 103.5749 103.4442 113.7704 112.7568 110.7916 110.8308 110.8125 104.3539 110.0049 111.0413 109.6785 110.6613 110.3358 104.9007 110.2067 110.61 110.0133 110.9763 111.3065 105.0072 109.8792 109.8384 109.7276 -DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 8 8 8 15 15 9 9 9 16 16 10 10 10 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 13 13 6 6 6 11 11 11 3 3 6 6 4 4 8 8 5 5 9 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.02189999999985 AuxInfo=1/0/N:16,14,15,11,13,12,7,6,10,8,9,2,1,5,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:30ClClOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s8;s5s9;s7s10;s1s6;s2s7;s3;s4;s5;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859962 0.000000 3.966251 6.240461 0.000000 6.059486 6.589571 2.899181 0.000000 6.507823 5.223424 4.816487 2.719728 0.000000 2.695123 3.978924 2.321419 3.718534 4.183513 0.000000 3.231350 2.726450 3.622225 4.211993 3.712086 1.405337 0.000000 3.755169 5.096840 1.367570 2.409555 3.634168 1.423645 2.437141 0.000000 4.904251 5.269967 2.477170 1.386303 2.340850 2.463668 2.828966 1.407041 0.000000 5.190831 4.366618 3.727619 2.455761 1.371071 2.815932 2.423872 2.428055 1.419337 0.000000 4.496153 3.014174 4.169134 3.727358 2.455868 2.438193 1.401125 2.809075 2.451933 1.397997 0.000000 1.808242 4.572090 2.662910 4.912329 5.669390 1.487936 2.534874 2.504936 3.808036 4.303316 3.816002 0.000000 3.100191 1.790392 4.830108 5.712411 4.966319 2.510641 1.500435 3.812905 4.329071 3.796269 2.510991 2.940544 0.000000 5.318627 7.497922 1.453270 2.600731 5.111994 3.680582 4.863605 2.432605 2.914644 4.329830 5.125742 4.107878 6.180532 0.000000 6.784549 7.367298 3.969050 1.455293 2.824223 4.714314 5.049277 3.489680 2.387122 3.037667 4.362427 5.933058 6.512118 3.503626 0.000000 7.234977 5.005790 6.116896 4.168759 1.452033 5.089536 4.254903 4.844419 3.682336 2.418384 2.854709 6.557117 5.195707 6.532215 4.154782 0.000000 5.177291 2.611533 5.256190 4.609829 2.734177 3.421706 2.160975 3.896727 3.435687 2.158575 1.087706 4.692997 2.714937 6.195735 5.086953 2.537991 0.000000 2.379658 4.306363 3.461662 5.626477 6.212499 2.169569 2.871409 3.282284 4.504210 4.855512 4.204685 1.107094 2.903286 4.874745 6.761798 6.983688 4.963097 0.000000 2.378368 5.652986 2.168774 4.874810 6.142215 2.173519 3.466433 2.609206 4.015301 4.823355 4.611575 1.111776 4.042925 3.491698 5.914975 7.192970 5.578289 1.798949 0.000000 2.794334 2.354563 4.871179 6.228212 5.835690 2.690077 2.188494 4.095466 4.880160 4.587218 3.419144 2.566166 1.109898 6.294034 7.168185 6.173084 3.740707 2.179826 3.652987 0.000000 2.898563 2.380696 5.291197 6.188001 5.366585 3.057765 2.155952 4.312492 4.813384 4.260946 3.003288 3.362923 1.112676 6.626715 6.796825 5.528446 3.088765 3.519472 4.429604 1.792780 0.000000 6.054951 7.564234 2.101103 2.219418 4.810639 4.035291 5.068212 2.719116 2.834475 4.198929 5.139206 4.655530 6.451108 1.097054 3.310902 6.230679 6.166398 5.279103 4.159020 6.605623 7.026087 0.000000 5.541919 7.822641 2.093388 2.478375 4.962528 4.056685 5.122289 2.765729 2.961049 4.327589 5.231963 4.612401 6.475511 1.093086 2.921656 6.389865 6.262257 5.516208 4.080197 6.725529 6.775267 1.804261 0.000000 5.546214 8.201615 1.986208 3.683015 6.195116 4.300499 5.603808 3.255832 3.957866 5.358091 6.043156 4.372876 6.801899 1.095894 4.537236 7.605968 7.126928 5.071483 3.524440 6.760693 7.239021 1.818829 1.815265 0.000000 7.201879 7.124914 4.757276 2.096203 2.144295 5.059264 5.093232 4.015403 2.708374 2.817538 4.142148 6.410887 6.497657 4.482933 1.097060 3.289925 4.663594 7.179466 6.560291 7.276073 6.765466 4.215895 3.973666 5.548416 0.000000 6.318893 7.460974 3.855939 2.102971 3.371845 4.613175 5.023903 3.469752 2.652432 3.349198 4.495375 5.715635 6.421442 3.472554 1.091344 4.634905 5.248179 6.656878 5.664970 7.072890 6.546937 3.618467 2.656261 4.434628 1.807748 0.000000 7.650322 8.348676 4.464072 1.992844 3.692465 5.569040 6.018742 4.242148 3.241951 4.008057 5.366367 6.703899 7.503060 3.656026 1.094705 4.981412 6.097083 7.513609 6.550639 8.100210 7.835206 3.304742 3.065363 4.579615 1.807304 1.811730 0.000000 7.327695 4.455902 6.345511 4.635867 2.100060 5.119684 4.165325 5.049121 4.026067 2.718908 2.834421 6.537755 4.950419 6.877128 4.907096 1.094539 2.350073 6.793713 7.245044 5.867436 5.435396 6.506179 6.899238 7.913236 4.140283 5.457758 5.698331 0.000000 6.976832 4.810534 6.393755 4.708902 2.098778 5.159203 4.200363 5.087045 4.060546 2.747723 2.855516 6.572767 4.966514 6.921047 4.554316 1.093577 2.344169 7.050151 7.282246 6.026350 5.087860 6.779623 6.688555 7.980981 3.713180 4.797639 5.482659 1.813921 0.000000 8.231365 6.068692 6.800943 4.492956 1.987145 6.032052 5.300095 5.612098 4.324299 3.251912 3.908146 7.515508 6.288965 7.017402 4.243935 1.097669 3.634524 7.974138 8.075101 7.256508 6.610321 6.623099 6.800645 8.107738 3.233461 4.833292 4.902788 1.806256 1.809375 0.000000 0.4604763 0.3468717 0.2134850 -9.96868 -9.96802 -9.95722 -9.95666 -9.94957 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0.53371 0.57061 0.58743 0.59999 0.61625 0.62477 0.63117 0.65573 0.67381 0.69063 0.70927 0.73257 0.74093 0.74493 0.77159 0.78785 0.80413 0.81979 0.82830 0.83931 0.85967 0.88209 0.89497 0.91032 0.93000 0.94766 0.98112 0.99241 1.00863 1.03663 1.05474 1.06596 1.06876 1.07350 1.07954 1.10143 1.11179 1.12522 1.13574 1.14094 1.14725 1.17383 1.18051 1.19632 1.22758 1.24838 1.27238 1.31508 1.35223 1.40141 1.74186 1.79085 1.84008 5.91198 5.91794 5.92115 5.93046 5.94243 5.96139 8.67708 8.79321 22.27672 22.51438 22.53202 22.53505 22.55583 22.59308 22.61358 22.62468 22.71223 22.72676 22.83381 41.54399 41.56595 41.58685 217.55646 217.68687 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22406 0.97382 1.01192 1.07958 0.92511 1.79577 1.80178 1.79105 0.22814 0.22749 0.22839 0.83164 0.90963 0.77364 0.82654 0.94552 0.70779 0.74381 1.22407 0.97379 1.01165 1.08065 0.92232 1.80237 1.78796 1.79846 0.22752 0.22846 0.22785 0.91649 0.73596 0.86705 0.96283 0.64842 0.87030 1.13225 0.85942 0.94048 0.88845 1.15925 0.99270 1.30873 0.35177 0.17560 0.47244 1.13227 0.85944 0.93782 0.90978 1.07328 1.26390 1.11524 0.24813 0.41656 0.33686 1.13226 0.85941 0.94010 0.89423 1.11513 1.03834 1.30446 0.31448 0.20386 0.47591 1.17425 0.81388 0.74416 0.39161 0.88094 0.91052 0.84300 -0.07631 -0.10512 0.24192 1.17433 0.81383 0.75362 0.36661 0.90179 0.91662 0.78969 -0.19632 -0.17291 0.16835 1.17436 0.81378 0.76974 0.32875 0.95850 0.77641 0.83017 0.07814 -0.02121 0.20566 1.17424 0.81394 0.75442 0.31923 0.81299 0.88625 0.89890 -0.01870 0.10690 0.24396 1.17437 0.81385 0.77367 0.28446 0.81695 0.91913 0.82995 -0.01334 -0.08728 0.20068 1.17421 0.81400 0.73751 0.55757 0.90032 0.94652 0.83114 0.04489 0.20295 0.27305 1.17430 0.81407 0.71747 0.89076 0.84782 0.97850 0.82439 0.14693 0.32191 0.14320 1.17430 0.81406 0.72063 0.87773 0.93779 0.78531 0.92915 0.16848 0.11866 0.25736 1.17435 0.81420 0.75431 0.67961 0.82695 0.83704 0.97578 0.10613 0.13295 0.19834 1.17434 0.81425 0.75015 0.68087 0.88146 0.99637 0.76930 0.15391 0.21635 0.09786 1.17433 0.81425 0.75184 0.68546 0.97864 0.69080 0.97898 0.21970 0.05445 0.18793 0.51372 0.21985 0.50839 0.22068 0.50073 0.16568 0.50789 0.21021 0.50164 0.20638 0.51117 0.23307 0.51944 0.26011 0.51786 0.26194 0.50960 0.21863 0.51920 0.27128 0.51765 0.25450 0.51527 0.24696 0.51667 0.25569 0.51434 0.24404 3.3902 -0.3328 -1.2035 3.6129 -108.9836 -100.3636 -109.1131 4.9069 -7.4296 -4.0447 -2.8302 5.7898 -2.9597 4.9069 -7.4296 -4.0447 167.0658 -115.1128 -16.9632 91.1009 -20.7708 -5.2622 46.4929 -36.3621 -18.7164 15.9633 -3369.6132 -2611.2921 -427.5617 184.8229 84.1477 294.0210 -227.3564 170.9465 -186.0280 -979.1417 -612.2856 -531.8839 -89.6013 72.6658 60.4152 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 0 251.02189999999985 AuxInfo=1/0/N:16,14,15,11,13,12,7,6,10,8,9,2,1,5,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:30ClClOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s8;s5s9;s7s10;s1s6;s2s7;s3;s4;s5;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773914 0.000000 3.841480 5.748989 0.000000 6.028683 6.704388 2.873924 0.000000 6.735395 6.009935 4.881995 2.788792 0.000000 2.847976 3.578055 2.384141 3.745422 4.246578 0.000000 3.569594 2.849055 3.692724 4.250355 3.760657 1.421837 0.000000 3.731459 4.834101 1.395361 2.430458 3.702991 1.429605 2.457337 0.000000 4.944674 5.402275 2.488509 1.404157 2.395065 2.482801 2.851533 1.424393 0.000000 5.380470 4.919911 3.763139 2.481713 1.401969 2.847324 2.452311 2.455694 1.428291 0.000000 4.803727 3.720022 4.221431 3.759280 2.482980 2.459709 1.414014 2.829475 2.463877 1.410746 0.000000 1.943526 3.660987 2.751219 4.946556 5.737827 1.492774 2.546181 2.521126 3.837458 4.339724 3.838158 0.000000 3.631223 1.933152 4.924179 5.748216 4.989161 2.540450 1.497983 3.840283 4.348771 3.810476 2.506286 2.977327 0.000000 4.775639 7.176890 1.475237 2.819045 5.303126 3.696719 4.902424 2.499673 3.047295 4.445817 5.197577 4.093565 6.199836 0.000000 6.853641 7.820821 4.022987 1.480512 2.923525 4.841424 5.180924 3.596300 2.468029 3.121067 4.471933 6.080094 6.642255 3.572243 0.000000 7.551530 6.095531 6.184460 4.248521 1.467366 5.138708 4.285533 4.906392 3.737401 2.454763 2.874593 6.604944 5.189078 6.722569 4.294128 0.000000 5.552741 3.784958 5.314190 4.654875 2.758368 3.442710 2.166321 3.922948 3.458010 2.180256 1.093559 4.710079 2.688514 6.274072 5.208723 2.551969 0.000000 2.440760 2.894707 3.724858 5.777136 6.271147 2.179719 2.769824 3.398800 4.605074 4.889257 4.147585 1.097986 2.706696 5.123811 6.967674 6.964807 4.855049 0.000000 2.439990 4.524837 2.296797 4.917534 6.204243 2.162306 3.450195 2.638919 4.052472 4.849304 4.610208 1.095047 4.040899 3.572153 6.113808 7.221834 5.567151 1.818863 0.000000 2.853980 2.437300 5.021479 6.281522 5.829874 2.757787 2.185624 4.143881 4.897979 4.577980 3.381256 2.697411 1.098430 6.271030 7.157928 6.135836 3.663242 2.372447 3.782973 0.000000 4.471547 2.435338 5.807540 6.246998 5.001787 3.449189 2.173320 4.612653 4.860112 4.033857 2.633265 4.038635 1.098385 6.998247 6.978672 4.909528 2.370433 3.793539 5.107829 1.808186 0.000000 5.776639 7.651142 2.131014 2.390250 5.131855 4.302549 5.394162 2.948743 3.088363 4.502375 5.470200 4.879849 6.785939 1.100235 3.126678 6.589099 6.516797 5.845629 4.362029 7.001331 7.540620 0.000000 4.702469 7.432384 2.135479 2.890064 5.117585 3.857234 4.911343 2.722552 3.060448 4.331826 5.098468 4.381607 6.197226 1.106384 3.237911 6.511993 6.125416 5.465105 4.065544 6.231932 6.885886 1.807614 0.000000 4.861847 7.702989 2.048014 3.895781 6.390084 4.315615 5.637291 3.328763 4.091281 5.476215 6.112829 4.350228 6.812706 1.101173 4.615658 7.797861 7.199690 5.352666 3.617397 6.742841 7.686051 1.814687 1.804767 0.000000 7.341835 7.814619 4.816297 2.134271 2.253334 5.187706 5.229536 4.120408 2.789437 2.910646 4.261235 6.555081 6.627546 4.570860 1.101214 3.450168 4.798621 7.355069 6.740385 7.255597 6.800995 4.169023 4.206531 5.642118 0.000000 6.414778 7.999559 3.969313 2.135221 3.493295 4.811953 5.221746 3.632040 2.766339 3.468043 4.656991 5.948857 6.624847 3.353702 1.107825 4.811104 5.420076 6.913883 5.997575 6.998491 6.960630 3.178815 2.699799 4.331025 1.811826 0.000000 7.685613 8.709048 4.525505 2.059397 3.798896 5.700085 6.152576 4.360819 3.339719 4.100257 5.478891 6.854132 7.635157 3.830867 1.100556 5.120653 6.220208 7.756684 6.747482 8.145804 8.016895 3.122617 3.627318 4.766343 1.810282 1.809152 0.000000 7.645269 5.492038 6.369657 4.692205 2.130510 5.122355 4.161852 5.070556 4.057282 2.752038 2.843837 6.522440 4.909675 7.097035 5.025453 1.106225 2.367926 6.723026 7.167238 5.946797 4.622869 6.968156 7.030394 8.137230 4.289176 5.619209 5.814517 0.000000 7.357311 6.088351 6.518017 4.830914 2.135072 5.243588 4.245775 5.189265 4.150259 2.802133 2.878858 6.664568 4.960364 7.067040 4.760921 1.106836 2.333096 7.011359 7.391670 5.837467 4.505357 7.078071 6.721379 8.120964 3.930192 5.050578 5.688390 1.811494 0.000000 8.555315 7.146151 6.922982 4.649591 2.048897 6.119059 5.352484 5.728932 4.439836 3.327992 3.945970 7.601032 6.288286 7.302870 4.449476 1.099630 3.645913 8.000867 8.153035 7.231711 5.993673 7.037411 7.073116 8.398343 3.457902 5.059359 5.116170 1.805149 1.804423 0.000000 0.4648335 0.3144879 0.2102357 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= 196 196 197 197 197 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43154 LenC2= 7827 LenP2D= 24983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1572.09923421910 -1572.15439646041 -0.055162241312 -1572.25499108811 -0.100594627692 -1572.26598547360 -0.010994385498 -1572.29241333468 -0.026427861074 -1572.29339530496 -0.000981970277 -1572.29343545798 -0.000040153020 -1572.29345521167 -0.000019753691 -1572.29345628462 -0.000001072955 -1572.29363926141 -0.000182976791 -1572.29363975288 -0.000000491470 -1572.29363965452 0.000000098360 -1572.29363981382 -0.000000159301 -1572.29363982146 -0.000000007633 -1572.29363982208 -0.000000000622 -1572.29363982211 -0.000000000036 -1572.29363982212 -0.000000000009 -1572.29363982 17 1.567591981560e+03 -6.488684220328e+03 1.959959614778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33381214e+00 -1.30916572e-01 -4.73504010e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029286305 0.001897700 -0.028889431 0.002138198 0.036222939 0.017362255 -0.000469149 -0.010225188 0.000961968 0.006113947 0.003145102 0.005543350 0.012812552 0.002486016 0.000732144 0.009117926 0.000862125 0.002973011 -0.002576230 -0.002498548 0.001504449 -0.011632696 0.014704033 0.002735258 -0.012097722 0.003020010 0.005846494 -0.009511355 -0.011050483 -0.002010279 0.005287442 0.004459574 -0.002691147 0.009719164 -0.016801888 0.026921741 -0.018029859 -0.022719190 -0.016000095 -0.005128073 -0.012077930 0.007023828 0.014225686 -0.003291830 0.005733125 0.011642025 -0.006120611 -0.000333891 -0.001384681 0.002863233 0.001456066 0.000156768 0.000371077 -0.002795629 0.001510157 0.010873038 -0.000076553 0.005272773 0.001932154 -0.004595365 0.001198578 0.000398422 0.006929760 0.002292250 -0.004497838 -0.000689559 0.004713662 -0.004252810 -0.005021139 0.004108206 -0.007246466 -0.001749064 0.002195896 0.001087264 -0.003674813 -0.003809085 -0.002445816 -0.009547119 0.006050020 -0.001970076 -0.007357127 -0.002059251 0.005750229 0.004607525 -0.003359395 0.006635422 -0.004548070 0.000788551 0.008490337 -0.000351693 0.036222939 0.009589545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1572.31810492990 -1572.31814317627 -0.000038246362 -1572.31814272162 0.000000454645 -1572.31809098182 0.000051739800 -1572.31809066087 0.000000320947 -1572.31809116046 -0.000000499583 -1572.31809151198 -0.000000351521 -1572.31809152068 -0.000000008707 -1572.31809152075 -0.000000000071 -1572.31809152086 -0.000000000111 -1572.31809152083 0.000000000036 -1572.31809152 11 1.566627669092e+03 -6.431307296758e+03 1.931861730777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.678476 -100.670599 -18.812543 -18.794911 -18.793362 -9.983467 -9.979057 -9.974162 -9.966529 -9.957231 -9.948115 -9.947814 -9.946537 -9.933893 -9.926072 -9.919409 -9.156924 -9.149043 -6.982579 -6.974491 -6.969238 -6.969036 -6.961455 -6.961303 -0.991893 -0.975750 -0.957112 -0.803208 -0.755702 -0.748918 -0.705257 -0.703203 -0.665326 -0.649835 -0.637982 -0.614134 -0.587701 -0.547113 -0.529332 -0.490234 -0.483709 -0.461319 -0.451864 -0.432877 -0.419238 -0.415353 -0.408827 -0.405188 -0.399749 -0.390208 -0.383064 -0.381600 -0.373765 -0.354070 -0.350962 -0.346229 -0.344669 -0.315617 -0.306205 -0.293521 -0.283051 -0.267057 -0.249867 -0.248332 -0.243229 -0.236786 -0.236394 -0.202135 -0.199799 -0.081564 -0.052089 -0.007310 0.000448 0.010194 0.035707 0.048810 0.075707 0.085341 0.091175 0.093104 0.117038 0.128129 0.136224 0.139743 0.147502 0.149375 0.152948 0.158065 0.164051 0.166466 0.175601 0.180389 0.184154 0.194566 0.202695 0.205976 0.214513 0.226287 0.237575 0.244029 0.253544 0.255376 0.264298 0.273182 0.283438 0.289900 0.299204 0.305296 0.307928 0.318937 0.326630 0.338010 0.350123 0.361392 0.367660 0.388415 0.392377 0.400738 0.409525 0.414121 0.422216 0.433864 0.441246 0.447668 0.471906 0.475237 0.491310 0.541099 0.560764 0.570071 0.586443 0.615134 0.623367 0.627593 0.636244 0.681065 0.688866 0.703336 0.714021 0.728207 0.740432 0.754394 0.760226 0.765627 0.801284 0.817410 0.826507 0.844692 0.853594 0.860682 0.892379 0.916004 0.944191 0.977750 1.002821 1.013320 1.030185 1.036736 1.045147 1.057041 1.074786 1.081538 1.085620 1.097219 1.119791 1.126138 1.134565 1.139847 1.171245 1.178495 1.187241 1.202407 1.226413 1.239514 1.270841 1.320325 1.381896 1.726525 1.742806 1.804004 5.912481 5.918508 5.927239 5.929580 5.939923 5.951905 8.653404 8.742485 22.260631 22.495732 22.506534 22.523707 22.542741 22.578391 22.605272 22.608920 22.685007 22.695460 22.806190 41.530820 41.545735 41.566869 217.518875 217.624964 137.017154 137.017159 29.116396 29.116739 29.117342 15.955503 15.955420 15.955100 15.958222 15.956859 15.958411 15.958692 15.956919 15.954349 15.953661 15.953016 21.398630 21.398656 20.480273 20.480544 20.497449 20.497766 20.497330 20.497578 2.475265 2.511939 2.644651 1.617389 2.205312 2.251034 2.225602 1.975460 1.739049 1.794520 1.833139 1.811662 1.872449 1.612854 1.706016 1.606692 1.271221 1.699999 1.656938 1.194908 1.250064 1.300820 1.372710 1.217032 1.282084 1.262284 1.345450 1.218645 1.287863 1.752631 1.610265 1.530824 1.456276 1.891805 1.909750 2.071309 2.060684 1.791159 2.286828 2.318028 2.274078 2.310914 2.347242 1.839778 1.970040 2.060590 1.994423 2.133888 2.097102 2.036046 1.900368 1.947212 1.169677 1.645278 1.493821 1.363456 1.694307 1.281470 1.694447 1.285964 1.339660 1.605149 1.231977 1.318835 1.541149 1.168148 1.335107 1.442214 1.054447 1.888765 1.722321 1.511081 1.935956 1.118167 1.498721 1.360440 1.477046 1.349487 1.537527 1.729702 1.744476 1.984238 1.642496 1.804457 1.708794 1.999504 1.738875 2.348324 1.880240 1.786287 1.563860 1.861580 1.917434 1.975644 2.353311 2.247143 2.041338 2.381259 1.857140 1.990377 1.678529 1.788634 1.700900 2.451437 2.818554 2.072816 2.929812 2.613055 2.756887 2.514648 2.559139 2.715029 2.861260 3.001695 2.923430 2.981680 2.618457 3.030558 2.645788 2.839141 2.788550 2.734415 2.787667 2.890675 2.844016 2.822663 2.900573 2.973105 2.662345 2.945485 3.054097 2.773015 2.681361 2.726615 2.966947 2.852300 3.085026 2.906921 2.789582 2.887902 2.814641 2.869929 2.846863 2.705175 2.870848 2.920782 2.912324 2.868045 3.014010 2.985303 2.905294 2.799373 2.935771 5.434343 5.374313 5.458453 16.520944 16.523111 16.525840 16.540236 16.561191 16.557492 34.735822 34.792150 57.409955 57.391074 57.391488 57.391484 57.409137 57.408927 57.397208 57.395456 57.393770 57.397314 57.387851 105.842718 105.841819 105.840310 561.680262 561.795413 1.566627669092D+03 PT4252.500S 2018-03-25T18:59:34.000+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 Cl Cl O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.025687 -0.029944 -0.281097 -0.293279 -0.278184 0.181129 0.484387 0.085702 0.007871 0.287564 -0.482161 -0.859346 -0.783466 -0.499664 -0.534856 -0.536382 0.266433 0.270928 0.333588 0.281901 0.291978 0.255763 0.220441 0.220204 0.271769 0.209528 0.227842 0.237768 0.227644 0.241627 0.00000 -9.98347 -9.97906 -9.97416 -9.96653 -9.95723 -9.94812 -9.94781 -9.94654 -9.93389 -9.92607 -9.91941 -9.15692 -9.14904 -6.98258 -6.97449 -6.96924 -6.96904 -6.96145 -6.96130 -0.99189 -0.97575 -0.95711 -0.80321 -0.75570 -0.74892 -0.70526 -0.70320 -0.66533 -0.64984 -0.63798 -0.61413 -0.58770 -0.54711 -0.52933 -0.49023 -0.48371 -0.46132 -0.45186 -0.43288 -0.41924 -0.41535 -0.40883 -0.40519 -0.39975 -0.39021 -0.38306 -0.38160 -0.37377 -0.35407 -0.35096 -0.34623 -0.34467 -0.31562 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-0.58206 1.06100 -0.00637 1.05805 -0.12211 0.47160 0.64076 -0.32879 -0.10379 0.21374 0.72989 -0.83425 -1.44955 0.23197 -0.77880 0.89138 0.17020 0.42107 0.19379 0.22054 0.27569 -0.00651 -0.02048 0.01165 -0.00566 0.00435 -0.02148 -0.04954 0.01319 -0.03767 -0.08667 0.05795 0.01804 -0.05128 -0.02116 0.01865 0.00158 -0.01664 0.06484 -0.07832 -0.00999 0.00017 0.00553 -0.01017 0.00336 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97414 1.01219 1.07805 0.93609 1.79634 1.80186 1.78899 0.22867 0.22819 0.22918 0.83198 0.90294 0.73933 0.88770 0.98742 0.72707 0.74384 1.22403 0.97417 1.01221 1.07951 0.93467 1.80154 1.80138 1.78421 0.22817 0.22815 0.22950 0.89948 0.89763 0.67912 0.97937 0.97301 0.62673 1.13228 0.85945 0.93894 0.90162 1.24814 0.96870 1.22397 0.41218 0.17394 0.43157 1.13232 0.85943 0.94000 0.91322 1.05058 1.26411 1.11590 0.23647 0.42119 0.35609 1.13231 0.85938 0.94264 0.90561 1.10509 1.02382 1.30380 0.32509 0.20742 0.47564 1.17430 0.81389 0.74820 0.41692 0.88049 0.90585 0.82659 -0.13074 -0.15559 0.21918 1.17436 0.81388 0.75339 0.39808 0.89779 0.90658 0.79143 -0.17449 -0.31740 0.19724 1.17442 0.81382 0.76819 0.36212 0.94388 0.76933 0.82308 0.03525 -0.01530 0.20772 1.17432 0.81394 0.75775 0.34992 0.80675 0.87779 0.87989 -0.02353 0.09232 0.22123 1.17442 0.81389 0.77177 0.32209 0.80749 0.90670 0.82733 -0.00688 -0.09640 0.20109 1.17427 0.81401 0.74238 0.56421 0.89770 0.93274 0.82184 0.16706 0.19624 0.28327 1.17442 0.81403 0.72422 0.91095 0.85786 0.98552 0.75209 0.15600 0.28284 0.14420 1.17443 0.81401 0.72427 0.91962 0.94103 0.95245 0.70183 0.20638 0.26486 0.12966 1.17438 0.81431 0.75151 0.68334 0.90704 0.81878 0.89719 0.15671 0.13114 0.15929 1.17438 0.81430 0.74857 0.69126 0.85717 0.99107 0.77715 0.14739 0.21124 0.10930 1.17435 0.81430 0.74884 0.69087 0.97897 0.68465 0.96983 0.22733 0.05584 0.18827 0.51476 0.23359 0.50856 0.20146 0.50695 0.17665 0.50723 0.19332 0.51289 0.21096 0.51086 0.23476 0.51299 0.27776 0.51365 0.25393 0.50857 0.22394 0.51257 0.27988 0.51411 0.25268 0.51077 0.25445 0.51188 0.26453 0.51262 0.24055 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.118005 -0.096721 -0.290795 -0.289291 -0.280791 0.300918 0.559126 0.117485 0.049616 0.278497 -0.593721 -0.802135 -0.828555 -0.493690 -0.521824 -0.533260 0.251654 0.289979 0.316401 0.299452 0.276153 0.254383 0.209252 0.232417 0.267488 0.207544 0.233219 0.234781 0.223588 0.246833 0.00000 1.94703335e+00 4.84616667e-01 -1.19858268e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9489 1.2318 -3.0465 5.9405 -113.9411 -93.2149 -113.2359 1.7504 -4.6240 -4.5817 -7.1438 13.5825 -6.4386 1.7504 -4.6240 -4.5817 218.0678 -35.2490 -60.8888 97.2842 -1.4550 -35.2378 60.5304 -23.7490 -42.3370 24.6666 -3697.1905 -2188.3074 -652.2138 72.1180 279.2036 149.8541 -238.6979 335.0826 -201.1652 -979.5420 -728.4567 -537.6082 -122.5961 122.7175 53.5541 0 -1572.3180915 4.818E-9 4.805E-5 -5.3112599,10.098221,-4.7869611,1.3013969,-3.4378189,-3.4063821 C01 [X(C11H14Cl2O3)] 1.9470333 0.4846167 -1.1985827 @ -0.000039979 -0.000003569 -0.000065369 0.000029805 -0.000036601 -0.000153627 -0.000015293 -0.000093088 0.000081338 0.000020226 -0.000064210 0.000004441 0.000060854 0.000017240 -0.000054750 -0.000006912 -0.000044547 -0.000021531 0.000116323 0.000039531 -0.000055032 -0.000027107 0.000141121 -0.000056455 -0.000022873 0.000018380 0.000006303 -0.000041524 -0.000068911 0.000067150 -0.000035868 -0.000006537 -0.000009716 0.000038330 0.000004964 0.000105488 -0.000106935 0.000090175 0.000224314 0.000019294 0.000021065 -0.000039870 -0.000021932 0.000014391 0.000009071 0.000004473 0.000003584 0.000031549 -0.000004658 -0.000004907 0.000007009 -0.000006483 0.000010396 -0.000024243 0.000010724 -0.000008395 -0.000029748 0.000004377 -0.000036732 -0.000018103 0.000012074 -0.000006395 -0.000013261 0.000005773 0.000007721 0.000006149 -0.000007612 0.000005965 -0.000006046 0.000002714 0.000001319 -0.000002945 0.000004131 0.000001264 -0.000000184 -0.000000019 -0.000010815 -0.000001075 0.000006183 0.000006302 -0.000001624 -0.000004816 0.000000016 0.000002096 0.000004451 0.000002711 0.000002810 0.000002280 -0.000001434 0.000005859 251.02189999999985 AuxInfo=1/0/N:16,14,15,11,13,12,7,6,10,8,9,2,1,5,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:30ClClOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s8;s5s9;s7s10;s1s6;s2s7;s3;s4;s5;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000278134 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02189999999985 0 1 AuxInfo=1/0/N:16,14,15,11,13,12,7,6,10,8,9,2,1,5,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:30ClClOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s8;s5s9;s7s10;s1s6;s2s7;s3;s4;s5;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9101.inp" -scrdir="/scratch/" chk=000278134-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 000278134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000053 0.026238 0.006554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.300378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.4998527389 204 464 204 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02189999999985 AuxInfo=1/0/N:16,14,15,11,13,12,7,6,10,8,9,2,1,5,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:30ClClOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s8;s5s9;s7s10;s1s6;s2s7;s3;s4;s5;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773913 0.000000 3.841480 5.748989 0.000000 6.028683 6.704388 2.873925 0.000000 6.735394 6.009934 4.881994 2.788792 0.000000 2.847975 3.578055 2.384141 3.745423 4.246578 0.000000 3.569594 2.849054 3.692725 4.250356 3.760656 1.421837 0.000000 3.731458 4.834101 1.395360 2.430459 3.702991 1.429605 2.457338 0.000000 4.944674 5.402276 2.488509 1.404157 2.395064 2.482802 2.851534 1.424394 0.000000 5.380469 4.919911 3.763139 2.481713 1.401968 2.847324 2.452311 2.455695 1.428292 0.000000 4.803727 3.720022 4.221431 3.759280 2.482979 2.459710 1.414015 2.829475 2.463877 1.410745 0.000000 1.943526 3.660987 2.751219 4.946556 5.737826 1.492773 2.546181 2.521126 3.837458 4.339723 3.838158 0.000000 3.631223 1.933151 4.924179 5.748216 4.989161 2.540450 1.497983 3.840283 4.348771 3.810475 2.506286 2.977327 0.000000 4.775638 7.176890 1.475236 2.819045 5.303126 3.696719 4.902424 2.499673 3.047295 4.445817 5.197577 4.093565 6.199836 0.000000 6.853641 7.820821 4.022987 1.480512 2.923525 4.841425 5.180925 3.596300 2.468029 3.121068 4.471933 6.080094 6.642256 3.572243 0.000000 7.551530 6.095531 6.184460 4.248521 1.467367 5.138708 4.285533 4.906392 3.737401 2.454763 2.874593 6.604944 5.189078 6.722569 4.294129 0.000000 5.552740 3.784958 5.314190 4.654875 2.758368 3.442710 2.166320 3.922948 3.458010 2.180256 1.093559 4.710078 2.688514 6.274072 5.208723 2.551969 0.000000 2.440760 2.894707 3.724857 5.777136 6.271146 2.179719 2.769824 3.398800 4.605074 4.889257 4.147585 1.097986 2.706696 5.123810 6.967674 6.964807 4.855049 0.000000 2.439989 4.524836 2.296797 4.917535 6.204242 2.162306 3.450195 2.638919 4.052473 4.849305 4.610208 1.095047 4.040899 3.572153 6.113809 7.221834 5.567151 1.818863 0.000000 2.853979 2.437300 5.021479 6.281522 5.829873 2.757786 2.185624 4.143881 4.897980 4.577979 3.381256 2.697411 1.098430 6.271030 7.157928 6.135836 3.663242 2.372446 3.782972 0.000000 4.471547 2.435338 5.807540 6.246998 5.001786 3.449189 2.173319 4.612653 4.860112 4.033856 2.633265 4.038635 1.098385 6.998246 6.978672 4.909527 2.370432 3.793539 5.107829 1.808187 0.000000 5.776638 7.651142 2.131014 2.390250 5.131855 4.302549 5.394162 2.948743 3.088363 4.502376 5.470200 4.879849 6.785939 1.100234 3.126679 6.589099 6.516797 5.845628 4.362029 7.001331 7.540620 0.000000 4.702469 7.432384 2.135479 2.890064 5.117585 3.857234 4.911344 2.722552 3.060448 4.331827 5.098468 4.381606 6.197226 1.106384 3.237911 6.511993 6.125416 5.465104 4.065545 6.231932 6.885886 1.807614 0.000000 4.861847 7.702989 2.048015 3.895781 6.390084 4.315615 5.637292 3.328763 4.091282 5.476216 6.112830 4.350228 6.812706 1.101174 4.615658 7.797862 7.199691 5.352665 3.617398 6.742841 7.686051 1.814687 1.804767 0.000000 7.341834 7.814618 4.816297 2.134271 2.253334 5.187706 5.229536 4.120408 2.789436 2.910646 4.261234 6.555080 6.627546 4.570860 1.101214 3.450168 4.798621 7.355068 6.740385 7.255597 6.800994 4.169023 4.206531 5.642119 0.000000 6.414778 7.999558 3.969314 2.135221 3.493295 4.811953 5.221747 3.632041 2.766338 3.468043 4.656991 5.948857 6.624847 3.353703 1.107825 4.811104 5.420076 6.913882 5.997576 6.998491 6.960630 3.178816 2.699800 4.331026 1.811825 0.000000 7.685612 8.709048 4.525505 2.059397 3.798896 5.700085 6.152576 4.360819 3.339718 4.100257 5.478891 6.854132 7.635157 3.830867 1.100556 5.120653 6.220208 7.756684 6.747482 8.145804 8.016895 3.122618 3.627318 4.766343 1.810282 1.809151 0.000000 7.645269 5.492037 6.369657 4.692205 2.130511 5.122356 4.161852 5.070557 4.057282 2.752038 2.843837 6.522440 4.909676 7.097035 5.025454 1.106225 2.367927 6.723026 7.167238 5.946797 4.622869 6.968156 7.030394 8.137231 4.289176 5.619209 5.814517 0.000000 7.357311 6.088351 6.518017 4.830914 2.135072 5.243588 4.245775 5.189265 4.150259 2.802132 2.878857 6.664568 4.960365 7.067040 4.760921 1.106836 2.333096 7.011359 7.391670 5.837467 4.505357 7.078071 6.721379 8.120965 3.930192 5.050578 5.688389 1.811494 0.000000 8.555315 7.146150 6.922982 4.649591 2.048898 6.119059 5.352485 5.728933 4.439836 3.327992 3.945970 7.601031 6.288286 7.302870 4.449476 1.099630 3.645913 8.000866 8.153035 7.231711 5.993673 7.037411 7.073116 8.398344 3.457902 5.059358 5.116170 1.805149 1.804422 0.000000 C11H14Cl2O3 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 0 251.02189999999985 AuxInfo=1/0/N:16,14,15,11,13,12,7,6,10,8,9,2,1,5,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:30ClClOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s8;s5s9;s7s10;s1s6;s2s7;s3;s4;s5;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4648336 0.3144880 0.2102357 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= 8778 NPrTT= 43154 LenC2= 7827 LenP2D= 24983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1572.13189001161 -1572.17394249527 -0.042052483663 -1572.28129447222 -0.107351976943 -1572.29295330349 -0.011658831271 -1572.31650901014 -0.023555706656 -1572.31785201490 -0.001343004752 -1572.31790445743 -0.000052442538 -1572.31792313164 -0.000018674205 -1572.31792419223 -0.000001060592 -1572.31817131902 -0.000247126793 -1572.31817156801 -0.000000248985 -1572.31817143657 0.000000131434 -1572.31817175721 -0.000000320631 -1572.31817176622 -0.000000009013 -1572.31817176677 -0.000000000550 -1572.31817176677 -0.000000000004 -1572.31817176682 -0.000000000045 -1572.31817177 17 1.566627574811e+03 -6.431307513929e+03 1.931861914613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940944. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.00D-14 1.08D-09 XBig12= 4.46D+02 9.27D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.00D-14 1.08D-09 XBig12= 1.42D+02 2.22D+00. 90 vectors produced by pass 2 Test12= 1.00D-14 1.08D-09 XBig12= 5.82D-01 5.15D-02. 90 vectors produced by pass 3 Test12= 1.00D-14 1.08D-09 XBig12= 3.48D-04 1.63D-03. 64 vectors produced by pass 4 Test12= 1.00D-14 1.08D-09 XBig12= 4.87D-08 1.45D-05. 5 vectors produced by pass 5 Test12= 1.00D-14 1.08D-09 XBig12= 4.30D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.08D-09 XBig12= 1.34D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 432 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.690 -1.249 178.508 -0.712 3.579 104.196 366.797 -7.646 317.469 3.555 13.296 191.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1827S 2018-03-25T19:07:19.000+02:00 -100.67846 -100.67059 -18.81256 -18.79490 -18.79337 -9.98348 -9.97906 -9.97417 -9.96653 -9.95723 -9.94812 -9.94781 -9.94654 -9.93389 -9.92607 -9.91942 -9.15691 -9.14903 -6.98257 -6.97448 -6.96922 -6.96902 -6.96144 -6.96129 -0.99190 -0.97575 -0.95711 -0.80322 -0.75570 -0.74892 -0.70526 -0.70320 -0.66533 -0.64984 -0.63798 -0.61413 -0.58770 -0.54712 -0.52933 -0.49024 -0.48371 -0.46132 -0.45186 -0.43288 -0.41924 -0.41536 -0.40883 -0.40519 -0.39975 -0.39021 -0.38306 -0.38160 -0.37376 -0.35407 -0.35096 -0.34623 -0.34467 -0.31562 -0.30621 -0.29352 -0.28305 -0.26706 -0.24987 -0.24833 -0.24323 -0.23679 -0.23639 -0.20213 -0.19980 -0.08157 -0.05209 -0.00731 0.00045 0.01018 0.03570 0.04881 0.07569 0.08535 0.09118 0.09310 0.11704 0.12814 0.13623 0.13974 0.14750 0.14938 0.15295 0.15807 0.16405 0.16647 0.17560 0.18040 0.18416 0.19456 0.20269 0.20598 0.21453 0.22630 0.23758 0.24402 0.25356 0.25542 0.26429 0.27318 0.28343 0.28992 0.29924 0.30533 0.30796 0.31892 0.32662 0.33798 0.35013 0.36140 0.36766 0.38836 0.39232 0.40073 0.40952 0.41414 0.42216 0.43386 0.44123 0.44765 0.47188 0.47527 0.49127 0.54108 0.56076 0.57005 0.58642 0.61514 0.62340 0.62760 0.63627 0.68104 0.68888 0.70333 0.71402 0.72824 0.74042 0.75439 0.76024 0.76560 0.80129 0.81742 0.82652 0.84468 0.85356 0.86070 0.89238 0.91600 0.94419 0.97774 1.00282 1.01332 1.03021 1.03675 1.04513 1.05705 1.07484 1.08154 1.08560 1.09727 1.11982 1.12614 1.13457 1.13987 1.17128 1.17855 1.18724 1.20241 1.22646 1.23958 1.27084 1.32034 1.38185 1.72651 1.74278 1.80400 5.91250 5.91855 5.92721 5.92957 5.93990 5.95194 8.65342 8.74250 22.26062 22.49573 22.50653 22.52370 22.54273 22.57839 22.60527 22.60892 22.68500 22.69545 22.80618 41.53082 41.54573 41.56687 217.51889 217.62498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.117979 -0.096775 -0.290825 -0.289272 -0.280723 0.301194 0.558971 0.117649 0.049475 0.278024 -0.593560 -0.802401 -0.828355 -0.493645 -0.521900 -0.533242 0.251697 0.290035 0.316511 0.299405 0.276120 0.254381 0.209256 0.232403 0.267533 0.207569 0.233232 0.234775 0.223599 0.246847 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 Cl O O O C C C C C C C C C C C -0.117979 -0.096775 -0.290825 -0.289272 -0.280723 0.301194 0.558971 0.117649 0.049475 0.278024 -0.341863 -0.195855 -0.252830 0.202395 0.186434 0.171979 0.00000 -2.05546007e+00 6.67375009e-01 8.89830406e-01 2.04690329e+02 -1.24862243e+00 1.78507514e+02 -7.11733450e-01 3.57871400e+00 1.04195736e+02 -5.0974 -0.0020 -0.0016 0.0015 5.5379 8.3015 40.7805 48.6876 52.1669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7435 48.6832 52.1489 53.6874 82.3166 90.4516 103.2000 116.6922 150.6530 162.0187 188.4265 193.1529 211.0667 233.1896 250.2248 272.2310 309.5938 322.5358 334.1386 347.6186 392.5670 409.8092 477.6888 487.1173 526.9485 557.1083 578.1083 617.9487 663.9820 688.4159 708.7881 787.3737 827.3449 844.1664 864.9011 914.7979 932.1158 944.4776 1010.3046 1064.9484 1103.8558 1106.6848 1109.7688 1113.2784 1120.8745 1150.3134 1152.5549 1155.6641 1163.0777 1220.2638 1241.9454 1244.6724 1256.5863 1322.3795 1379.7232 1395.9912 1424.9191 1439.8333 1445.1665 1453.1190 1457.1190 1457.4262 1467.1928 1470.0493 1471.9111 1477.1452 1482.7736 1484.7972 1577.1398 1592.2799 2968.5080 2973.4774 2983.6858 3061.3150 3069.8698 3086.4978 3088.2947 3095.5058 3129.4912 3129.5657 3130.7815 3150.9025 3159.9492 3181.6866 6.9799 7.6660 7.6587 3.2723 5.6197 3.7174 1.6844 5.1388 1.5752 3.9188 1.7489 2.1838 2.1933 2.3828 2.5599 2.5717 4.2805 3.4912 3.0900 4.0936 5.7577 4.9834 6.8229 6.1603 5.2729 7.4627 6.1078 4.4848 3.8507 6.1133 6.9648 4.1556 3.4265 1.8292 4.9504 2.3883 1.7943 4.6098 4.7388 2.8797 4.0186 1.2691 1.2791 1.2607 1.1124 1.3748 1.3158 1.5234 1.5280 2.9977 1.5640 1.3348 1.2049 5.2784 5.9017 2.6295 1.2308 1.2502 1.3686 1.0858 1.1569 1.1628 1.0520 1.3843 1.0567 1.1239 1.5556 1.2030 8.1643 7.1001 1.0325 1.0357 1.0336 1.1044 1.0580 1.0956 1.0595 1.0981 1.1041 1.1020 1.1049 1.1111 1.0910 1.1093 0.0068 0.0107 0.0123 0.0056 0.0224 0.0179 0.0106 0.0412 0.0211 0.0606 0.0366 0.0480 0.0576 0.0763 0.0944 0.1123 0.2417 0.2140 0.2033 0.2914 0.5228 0.4931 0.9173 0.8612 0.8627 1.3647 1.2027 1.0090 1.0002 1.7070 2.0615 1.5179 1.3819 0.7680 2.1818 1.1776 0.9185 2.4228 2.8499 1.9242 2.8850 0.9158 0.9282 0.9206 0.8234 1.0718 1.0298 1.1987 1.2178 2.6300 1.4213 1.2184 1.1210 5.4383 6.6193 3.0191 1.4724 1.5271 1.6841 1.3509 1.4473 1.4553 1.3343 1.7625 1.3489 1.4448 2.0151 1.5626 11.9648 10.6061 5.3604 5.3953 5.4213 6.0979 5.8747 6.1495 5.9537 6.1996 6.3707 6.3594 6.3811 6.4993 6.4184 6.6163 0.9874 1.5788 1.6427 3.2364 5.8815 2.9241 2.1879 9.9347 2.4105 3.0399 4.3707 0.2700 4.3958 5.3938 3.1093 3.9995 1.5582 5.7160 1.4818 2.7544 2.4325 6.1668 19.6596 32.0277 1.1108 104.9403 23.9579 65.4890 14.1363 7.5735 16.3820 2.0124 13.9187 22.4431 18.3412 23.0932 4.4488 0.9682 41.6224 91.6707 162.2152 0.6853 23.9687 1.0643 5.7907 0.9365 3.3511 15.9132 80.6839 80.5002 3.0068 25.6049 61.2543 274.8677 39.0233 59.7895 1.1500 21.2385 37.7623 17.1376 11.1585 15.6592 15.9723 87.4390 23.7517 7.6321 36.4250 7.3283 29.0483 123.5713 63.3754 73.4391 74.4552 37.5053 16.4152 35.1772 7.9698 40.4983 28.6957 4.1291 15.9728 1.3484 6.2429 0.2953 17 17 8 8 8 6 6 6 6 6 6 6 6 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