Gaussian 09 GINC-KIMIK2024 CBGUSER 000228844 EM64L-G09RevD.01 6-Jan-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 197.57679999999993 0 1 AuxInfo=1/0/N:7,8,14,12,13,9,10,11,6,4,5,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.1/rA:26ClON1CCC3CCC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s6;s6;s3s5;s9;s10;s12s13;s7;s7;s7;s8;s8;s8;s9;s10;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10687.inp" -scrdir="/scratch/" chk=000228844.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 000228844 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 4 5 23 11 5 7 8 6 11 9 10 15 16 17 18 19 20 12 21 13 22 14 24 14 25 26 1.8282 1.432 0.9895 1.1529 1.5733 1.5133 1.514 1.5217 1.4815 1.4021 1.4016 1.1008 1.0993 1.0996 1.0995 1.0985 1.1022 1.3973 1.09 1.3976 1.0934 1.3991 1.0894 1.3981 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 1 5 5 7 2 2 2 4 4 6 5 5 9 4 4 4 15 15 16 4 4 4 18 18 19 6 6 12 6 6 13 9 9 14 10 10 14 12 12 13 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 23 5 7 8 7 8 8 4 6 11 6 11 11 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 13 22 22 14 24 24 14 25 25 13 26 26 111.7881 104.3216 106.8828 106.8963 113.1275 111.2656 113.6036 108.7986 105.4169 108.4208 112.1098 110.4911 111.3852 120.5219 119.403 120.0749 111.3052 111.6867 112.7151 106.8433 106.1444 107.8002 111.5371 111.9262 111.4759 107.4389 107.042 107.1506 119.75 120.6692 119.5774 119.8744 119.6401 120.4785 120.2293 119.7822 119.9874 120.1227 119.8008 120.0757 119.9448 119.9962 120.0581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 3 3 11 11 5 5 17 17 -1 -2 181.2053 estimate D2E/DX2|estimate D2E/DX2 179.8638 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 23 23 23 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 2 2 4 4 11 11 5 5 10 10 5 5 9 9 6 6 21 21 6 6 22 22 9 9 24 24 10 10 25 25 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 6 11 2 6 11 2 6 11 2 6 11 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 12 21 12 21 13 22 13 22 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 -66.9467 172.6355 53.2608 60.8074 177.0006 -58.1106 176.5903 -67.2165 57.6723 -54.1055 62.0878 -173.0235 -60.5778 -179.9047 58.5533 -174.8279 65.8452 -55.6968 57.0728 -62.2541 176.2039 176.6623 56.2534 -63.744 -70.0324 169.5588 49.5614 59.0195 -61.3894 178.6132 -157.5979 22.5704 84.1837 -95.648 -40.2099 139.9584 -179.1283 1.5431 0.7023 -178.6263 179.2561 -1.6934 -0.5764 178.4742 -0.3042 -179.9084 179.0318 -0.5725 0.0508 179.7503 -178.9917 0.7078 -0.2197 -179.87 179.3837 -0.2666 0.347 179.997 -179.3517 0.2984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5961 LenP2D= 20332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.06D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00519 0.00569 0.00582 0.00827 0.01286 0.01468 0.02072 0.02098 0.02106 0.02108 0.02112 0.02116 0.02117 0.02138 0.03234 0.05633 0.05703 0.05875 0.05912 0.06297 0.06835 0.06966 0.07964 0.08037 0.09438 0.11903 0.14389 0.14926 0.15987 0.15997 0.15998 0.15999 0.16000 0.16001 0.16003 0.16023 0.16036 0.16065 0.17161 0.19310 0.19575 0.20748 0.22000 0.22008 0.22333 0.23690 0.25795 0.28269 0.30521 0.31173 0.31501 0.33556 0.33563 0.33724 0.33770 0.33829 0.33849 0.34578 0.34651 0.34874 0.34887 0.34898 0.34906 0.39771 0.41740 0.41856 0.45472 0.45734 0.45962 0.46077 0.49149 1.21805 RFO step: Lambda=-5.44308921D-07. 1 2 3 0.00214394 0.00000201 0.00000000 0.00000132 0.00000038 0.00000038 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 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 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 3.71303 2.76623 1.88516 2.25324 3.00583 2.89085 2.89328 2.91658 2.82098 2.67621 2.67534 2.08312 2.08941 2.08288 2.08816 2.08264 2.08209 2.66893 2.07123 2.66818 2.06535 2.67159 2.06980 2.67227 2.07015 2.07028 1.87185 1.81388 1.84476 1.84400 1.99546 1.96263 1.98312 1.92239 1.86537 1.90657 1.93522 1.91205 1.92165 2.11138 2.08381 2.08790 1.91571 1.91255 1.95272 1.88856 1.89237 1.90071 1.91507 1.91557 1.94401 1.89327 1.89388 1.90119 2.09763 2.09834 2.08689 2.09497 2.07913 2.10866 2.09746 2.08832 2.09732 2.10051 2.08734 2.09530 2.08774 2.09698 2.09838 3.17188 3.14032 -0.91630 -3.01999 1.18455 0.97764 3.03877 -1.11990 2.97973 -1.24232 0.88219 -1.00822 1.05291 -3.10577 -1.06310 -3.13475 1.03849 -3.04701 1.16453 -0.94542 0.95089 -1.12075 3.05248 3.05683 0.97798 -1.12893 -1.25900 2.94533 0.83842 1.04239 -1.03646 3.13982 -2.70238 0.45296 1.48534 -1.64251 -0.63354 2.52180 -3.11077 0.05835 0.01704 -3.09702 3.11446 -0.05829 -0.01358 3.09686 -0.00653 -3.13467 3.10771 -0.02044 -0.00039 3.13201 -3.11029 0.02211 -0.00747 -3.13499 3.12061 -0.00691 0.01094 3.13844 -3.12142 0.00608 0.00017 -0.00019 -0.00005 0.00002 0.00011 -0.00013 -0.00014 0.00008 0.00000 -0.00003 -0.00006 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00003 0.00014 -0.00009 -0.00002 0.00003 -0.00007 0.00003 0.00004 0.00002 -0.00006 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00003 -0.00006 0.00004 0.00005 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 0.00006 0.00006 0.00005 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00001 0.00006 -0.00003 0.00020 0.00009 0.00002 0.00011 0.00005 0.00002 0.00002 -0.00004 -0.00001 -0.00006 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00010 -0.00007 -0.00014 0.00022 0.00000 -0.00012 -0.00016 -0.00004 -0.00027 0.00012 0.00024 0.00009 0.00004 0.00004 -0.00008 -0.00002 0.00003 0.00001 -0.00005 0.00000 0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00013 -0.00001 0.00079 0.00075 0.00082 0.00061 0.00054 0.00089 0.00069 0.00062 0.00097 0.00072 0.00065 0.00099 0.00017 0.00023 0.00016 -0.00001 0.00004 -0.00002 -0.00010 -0.00004 -0.00011 0.00002 0.00000 0.00002 0.00006 0.00004 0.00005 0.00025 0.00024 0.00025 0.00134 0.00104 0.00148 0.00118 0.00104 0.00074 -0.00007 0.00009 0.00023 0.00039 0.00000 0.00020 -0.00030 -0.00009 -0.00001 0.00001 -0.00017 -0.00015 0.00014 0.00015 -0.00006 -0.00006 -0.00015 0.00000 -0.00016 -0.00001 0.00008 -0.00007 0.00007 -0.00008 0.00090 -0.00055 -0.00018 0.00000 -0.00024 -0.00057 -0.00052 0.00010 -0.00007 -0.00007 -0.00016 0.00011 -0.00001 0.00011 0.00010 0.00008 0.00004 -0.00007 0.00005 0.00003 0.00000 0.00007 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00037 -0.00070 -0.00015 0.00070 -0.00004 0.00034 0.00050 -0.00037 0.00066 -0.00019 -0.00001 -0.00058 -0.00009 -0.00012 0.00021 0.00018 -0.00001 0.00009 -0.00015 -0.00009 -0.00003 -0.00009 0.00033 -0.00006 -0.00005 -0.00013 0.00000 -0.00013 0.00004 0.00008 -0.00008 -0.00005 0.00015 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00004 0.00000 -0.00004 0.00053 -0.00029 -0.00204 -0.00187 -0.00133 0.00051 0.00025 -0.00060 -0.00021 -0.00048 -0.00133 0.00091 0.00065 -0.00020 -0.00004 0.00004 0.00003 0.00049 0.00057 0.00056 -0.00047 -0.00039 -0.00040 -0.00137 -0.00145 -0.00163 -0.00192 -0.00199 -0.00217 -0.00062 -0.00069 -0.00087 0.00106 0.00115 0.00080 0.00088 0.00132 0.00140 0.00004 0.00025 -0.00004 0.00016 -0.00023 0.00031 -0.00015 0.00040 0.00015 0.00009 -0.00005 -0.00011 0.00023 0.00021 -0.00032 -0.00034 -0.00007 -0.00012 -0.00001 -0.00006 -0.00012 -0.00007 -0.00011 -0.00006 0.00108 -0.00056 -0.00012 -0.00003 -0.00003 -0.00048 -0.00050 0.00021 -0.00002 -0.00005 -0.00014 0.00008 -0.00002 0.00005 0.00008 0.00006 0.00002 -0.00007 0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00005 0.00000 0.00001 -0.00005 -0.00027 -0.00077 -0.00029 0.00092 -0.00004 0.00022 0.00034 -0.00041 0.00039 -0.00007 0.00024 -0.00050 -0.00005 -0.00008 0.00013 0.00016 0.00002 0.00010 -0.00020 -0.00009 0.00000 -0.00006 0.00032 -0.00009 -0.00005 -0.00013 0.00001 -0.00008 0.00003 0.00004 -0.00006 -0.00008 0.00016 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00066 -0.00030 -0.00126 -0.00112 -0.00051 0.00113 0.00079 0.00028 0.00048 0.00015 -0.00036 0.00163 0.00130 0.00079 0.00014 0.00027 0.00019 0.00048 0.00061 0.00054 -0.00057 -0.00043 -0.00051 -0.00135 -0.00145 -0.00161 -0.00186 -0.00195 -0.00212 -0.00036 -0.00046 -0.00062 0.00240 0.00218 0.00228 0.00206 0.00236 0.00214 -0.00003 0.00034 0.00019 0.00056 -0.00023 0.00052 -0.00044 0.00030 0.00014 0.00010 -0.00023 -0.00027 0.00037 0.00036 -0.00038 -0.00039 -0.00021 -0.00011 -0.00017 -0.00007 -0.00004 -0.00014 -0.00003 -0.00013 3.71411 2.76567 1.88504 2.25321 3.00580 2.89037 2.89278 2.91679 2.82096 2.67617 2.67520 2.08320 2.08939 2.08293 2.08824 2.08269 2.08210 2.66886 2.07124 2.66821 2.06533 2.67162 2.06980 2.67222 2.07015 2.07029 1.87180 1.81360 1.84399 1.84371 1.99638 1.96258 1.98335 1.92273 1.86496 1.90696 1.93516 1.91229 1.92116 2.11133 2.08374 2.08804 1.91587 1.91257 1.95282 1.88836 1.89228 1.90071 1.91501 1.91589 1.94392 1.89321 1.89375 1.90119 2.09755 2.09837 2.08693 2.09491 2.07905 2.10882 2.09747 2.08833 2.09731 2.10049 2.08737 2.09529 2.08776 2.09698 2.09836 3.17254 3.14002 -0.91756 -3.02111 1.18404 0.97877 3.03956 -1.11962 2.98021 -1.24218 0.88182 -1.00659 1.05421 -3.10498 -1.06297 -3.13448 1.03868 -3.04654 1.16514 -0.94489 0.95032 -1.12119 3.05197 3.05548 0.97653 -1.13054 -1.26086 2.94338 0.83630 1.04203 -1.03692 3.13919 -2.69998 0.45514 1.48761 -1.64045 -0.63118 2.52394 -3.11080 0.05870 0.01723 -3.09646 3.11422 -0.05778 -0.01402 3.09716 -0.00638 -3.13458 3.10749 -0.02071 -0.00002 3.13237 -3.11068 0.02171 -0.00768 -3.13510 3.12044 -0.00698 0.01089 3.13830 -3.12145 0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000042 0.007212 0.002144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.522531e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 4 5 23 11 5 7 8 6 11 9 10 15 16 17 18 19 20 12 21 13 22 14 24 14 25 26 1.9649 1.4638 0.9976 1.1924 1.5906 1.5298 1.5311 1.5434 1.4928 1.4162 1.4157 1.1023 1.1057 1.1022 1.105 1.1021 1.1018 1.4123 1.096 1.4119 1.0929 1.4137 1.0953 1.4141 1.0955 1.0955 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 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 5 1 1 1 5 5 7 2 2 2 4 4 6 5 5 9 4 4 4 15 15 16 4 4 4 18 18 19 6 6 12 6 6 13 9 9 14 10 10 14 12 12 13 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 23 5 7 8 7 8 8 4 6 11 6 11 11 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 13 22 22 14 24 24 14 25 25 13 26 26 107.2492 103.9275 105.6968 105.6534 114.3314 112.4502 113.6247 110.1447 106.8777 109.2384 110.8802 109.5524 110.1027 120.9734 119.3938 119.6281 109.7621 109.5809 111.8827 108.2064 108.4249 108.9026 109.7256 109.754 111.3838 108.4762 108.5114 108.93 120.1856 120.2258 119.5699 120.0327 119.1255 120.8173 120.1758 119.6522 120.1675 120.3506 119.5957 120.0516 119.6187 120.1479 120.2284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0 A44 3 11 5 17 -1 181.7356 -DE/DX|=|0.0001 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 23 23 23 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 2 2 4 4 11 11 5 5 10 10 5 5 9 9 6 6 21 21 6 6 22 22 9 9 24 24 10 10 25 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 6 11 2 6 11 2 6 11 2 6 11 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 12 21 12 21 13 22 13 22 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -52.5003 -173.0326 67.8697 56.0149 174.1088 -64.1658 170.7261 -71.1799 50.5455 -57.7668 60.3272 -177.9474 -60.9114 -179.6077 59.5009 -174.5811 66.7226 -54.1688 54.4819 -64.2145 174.8942 175.1436 56.0342 -64.6829 -72.1354 168.7551 48.0381 59.7247 -59.3848 179.8982 -154.8352 25.9524 85.1034 -94.1089 -36.299 144.4886 -178.2342 3.3435 0.9762 -177.446 178.4451 -3.3399 -0.7779 177.437 -0.3739 -179.6036 178.0587 -1.1709 -0.0223 179.451 -178.2066 1.2667 -0.4281 -179.6215 178.7976 -0.3958 0.6266 179.8194 -178.8443 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.57679999999993 AuxInfo=1/0/N:7,8,14,12,13,9,10,11,6,4,5,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.1/rA:26ClON1CCC3CCC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s6;s6;s3s5;s9;s10;s12s13;s7;s7;s7;s8;s8;s8;s9;s10;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.969506 0.000000 3.656607 3.364901 0.000000 1.828186 2.444955 3.518962 0.000000 2.690810 1.431991 2.634314 1.573285 0.000000 4.106609 2.350506 3.487504 2.567710 1.521739 0.000000 2.690588 3.801737 3.745048 1.513300 2.575966 3.148775 0.000000 2.691355 2.874351 4.932061 1.514006 2.548584 3.062660 2.533195 0.000000 4.933939 3.644653 3.628311 3.348576 2.539486 1.402149 3.297578 4.029087 0.000000 4.928822 2.644702 4.699832 3.437598 2.524752 1.401587 4.249565 3.346372 2.429021 0.000000 2.989826 2.363549 1.152917 2.510399 1.481543 2.480890 3.002227 3.844331 2.917614 3.679153 0.000000 6.257618 4.739961 4.910315 4.579087 3.820672 2.421312 4.459482 4.977979 1.397272 2.797918 4.271161 0.000000 6.255018 4.025392 5.745423 4.646281 3.812149 2.422663 5.202979 4.447688 2.800438 1.397635 4.822502 2.421767 0.000000 6.823759 4.893978 5.835328 5.115136 4.319061 2.797434 5.290127 5.153953 2.424486 2.422706 5.062710 1.399058 1.398137 0.000000 2.885066 4.607845 4.654930 2.170816 3.536659 4.161718 1.100825 2.788824 4.329509 5.138532 3.981920 5.397474 6.065973 6.176946 0.000000 3.699024 4.193085 4.220052 2.174428 2.892428 2.894382 1.099335 2.833394 2.726896 3.926581 3.449429 3.667154 4.628937 4.520998 1.766823 0.000000 2.886683 4.125072 3.100591 2.187313 2.828514 3.517844 1.099604 3.497767 3.440238 4.801347 2.669818 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3.244505 4.082769 3.242716 4.451624 3.632901 2.533027 5.633066 5.013881 5.866810 4.771998 4.686805 4.294004 3.962264 4.018310 2.772889 4.696487 3.183752 0.000000 7.014490 5.720235 5.395835 5.365665 4.694333 3.408299 4.986754 5.859998 2.156666 3.887270 4.929614 1.089370 3.408993 2.160463 5.871854 4.117220 5.071798 5.205296 6.693222 6.405347 2.476416 4.980468 6.570826 0.000000 7.009048 4.643505 6.703310 5.466440 4.680818 3.409220 6.135315 5.043387 3.889738 2.157156 5.762749 3.409693 1.089326 2.160539 6.935790 5.580750 6.756139 4.306357 5.982229 4.876786 4.979567 2.493628 5.606034 4.309640 0.000000 7.896877 5.946647 6.841387 6.165836 5.408308 3.886691 6.265020 6.122759 3.410618 3.409744 6.119360 2.160464 2.160294 1.089257 7.105986 5.418886 6.680357 5.266716 7.015454 6.363128 4.305473 4.316816 6.925304 2.488105 2.489636 0.000000 1.1213834 0.4419335 0.4096509 -9.94993 -9.93219 -9.91754 -9.91549 -9.91503 -9.91423 -9.91281 -9.90615 -9.90280 -9.18277 -7.00763 -6.99531 -6.99449 -0.98070 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70192 -18.78808 -14.02086 -10.02111 -9.99051 -9.94993 -9.93219 -9.91754 -9.91549 -9.91503 -9.91423 -9.91281 -9.90615 -9.90280 -9.18277 -7.00763 -6.99531 -6.99449 -0.98070 -0.86280 -0.82278 -0.79968 -0.73564 -0.69677 -0.69242 -0.66128 -0.64900 -0.57219 -0.55684 -0.53933 -0.51898 -0.48541 -0.46080 -0.43906 -0.41616 -0.41273 -0.40664 -0.39814 -0.38798 -0.36347 -0.35824 -0.34292 -0.33963 -0.33650 -0.33288 -0.32612 -0.31666 -0.31006 -0.30958 -0.29349 -0.27793 -0.26809 -0.25534 -0.24028 -0.23777 -0.05905 -0.04766 -0.02861 -0.01486 -0.00697 0.05061 0.07962 0.08636 0.09381 0.09998 0.10979 0.11558 0.12630 0.12853 0.13788 0.14778 0.15339 0.15608 0.16919 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0.17161 -0.17110 -0.01001 -0.76720 1.17475 -0.03472 -0.09161 -2.44057 0.41676 0.69078 0.32827 0.37630 0.11690 -0.19537 0.55754 -0.47384 -0.44573 -0.00055 -1.17681 -0.20153 0.26843 0.02674 -0.70662 -0.03108 -0.05772 -0.12692 -1.67003 1.63189 1.36235 -2.25708 0.28854 1.42015 -0.49159 0.08900 0.15646 0.77749 0.21425 -0.20172 0.06295 0.45452 -0.25477 0.36423 -0.62319 -0.66003 0.27407 -0.33314 -0.04601 -0.06273 0.21032 0.17277 0.94693 0.21107 -1.16124 -0.71016 -0.74558 -1.73353 0.50556 1.53673 -2.73498 -0.25694 -1.20134 0.31651 1.26439 0.08113 -1.00415 -2.14944 -0.09628 -0.00963 0.00922 -0.00840 0.01929 -0.09773 0.06394 -0.03286 -0.08028 -0.06902 -0.01012 0.04410 -0.03422 0.04681 0.06548 -0.03048 -0.00322 -0.00401 0.00437 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|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 0.74382 1.22404 0.97421 1.01121 1.07879 0.93599 1.78518 1.80272 1.80065 0.22903 0.22734 0.22759 0.69717 0.92297 0.89550 0.57912 0.95251 0.91336 1.13228 0.85944 0.93884 0.93146 1.11629 1.30123 1.04470 0.31212 0.50153 0.30547 1.16036 0.82962 0.94830 0.73834 0.85947 1.06773 0.81525 0.19494 0.14843 0.19970 1.17455 0.81377 0.73122 0.66753 0.70524 0.91169 0.89510 0.06388 0.08699 0.09198 1.17442 0.81374 0.74375 0.53175 0.93299 0.83528 0.77630 0.10163 -0.01317 -0.05227 1.17433 0.81384 0.75105 0.41110 0.86807 0.86934 0.87615 -0.14876 0.01925 0.01274 1.17418 0.81427 0.72184 0.69184 0.94330 0.93698 0.85649 0.21916 0.22437 0.11098 1.17419 0.81426 0.72305 0.68295 0.93594 0.84868 0.94931 0.20284 0.11297 0.22638 1.17434 0.81397 0.75219 0.54417 0.93298 0.85236 0.85086 0.06136 0.19849 0.19770 1.17435 0.81399 0.75333 0.54582 0.92585 0.84056 0.86222 0.00919 0.21126 0.21900 1.17457 0.81355 0.77820 0.31568 0.81247 0.94251 0.79871 0.21743 0.13222 0.24884 1.17438 0.81410 0.75493 0.52152 0.92098 0.84642 0.85698 0.01984 0.16172 0.18143 1.17438 0.81410 0.75453 0.52229 0.92602 0.84566 0.85169 0.03883 0.17757 0.13244 1.17439 0.81413 0.75664 0.52754 0.94232 0.83358 0.84266 0.14758 0.10355 0.09314 0.50830 0.24553 0.51017 0.24027 0.50915 0.23147 0.50949 0.25123 0.50900 0.24584 0.50618 0.24353 0.51757 0.22765 0.51122 0.20621 0.47593 0.16052 0.51843 0.24605 0.51851 0.24635 0.51853 0.24520 2.1348 -3.3285 -1.6135 4.2708 -88.0106 -96.3912 -85.4878 4.8699 -1.7115 -4.1226 1.9526 -6.4280 4.4754 4.8699 -1.7115 -4.1226 125.8003 -2.0436 8.7663 42.1998 -1.2796 6.4418 13.6636 10.8660 -2.3061 -8.9393 -2461.3423 -919.9409 -562.4670 -60.3874 -53.4576 17.9853 -10.6911 -27.4720 -1.2093 -595.4714 -482.7592 -221.2290 -27.0417 10.9773 -8.5008 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 0 197.57679999999993 AuxInfo=1/0/N:7,8,14,12,13,9,10,11,6,4,5,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.1/rA:26ClON1CCC3CCC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s6;s6;s3s5;s9;s10;s12s13;s7;s7;s7;s8;s8;s8;s9;s10;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.031265 0.000000 3.835680 3.444204 0.000000 1.964851 2.505318 3.563407 0.000000 2.809840 1.463828 2.684853 1.590618 0.000000 4.244834 2.415926 3.523964 2.581098 1.543389 0.000000 2.797722 3.877955 3.712418 1.529772 2.622092 3.225512 0.000000 2.797885 2.999311 5.011130 1.531057 2.595036 3.080450 2.561554 0.000000 5.113096 3.713549 3.622294 3.381673 2.576312 1.416192 3.397780 4.052456 0.000000 5.039114 2.733000 4.780921 3.444092 2.555622 1.415731 4.325604 3.344303 2.447909 0.000000 3.138058 2.410659 1.192361 2.519490 1.492797 2.488825 2.971674 3.887762 2.907532 3.724447 0.000000 6.441260 4.832224 4.925726 4.614486 3.873120 2.451867 4.566811 4.990873 1.412338 2.826306 4.286222 0.000000 6.382514 4.125625 5.827411 4.660314 3.857788 2.449237 5.293031 4.436885 2.822581 1.411938 4.874593 2.444274 0.000000 6.988689 5.001886 5.894804 5.144910 4.378064 2.835042 5.396197 5.153927 2.449626 2.451738 5.107082 1.413746 1.414107 0.000000 2.944650 4.658700 4.641868 2.166958 3.565542 4.218210 1.102341 2.771927 4.425402 5.181665 3.962709 5.499257 6.124507 6.263191 0.000000 3.810295 4.273490 4.140142 2.167124 2.919583 2.953568 1.105669 2.846256 2.800321 3.998025 3.380693 3.755385 4.715967 4.617149 1.788653 0.000000 2.961743 4.153432 3.023660 2.193613 2.854818 3.598673 1.102211 3.520717 3.569116 4.882173 2.611103 4.826080 5.862695 5.843358 1.788313 1.796380 0.000000 3.809000 3.512536 5.409066 2.169610 2.934655 2.837687 2.812817 1.105005 3.628263 2.916746 4.272216 4.313343 3.736977 4.360651 3.104682 2.649697 3.842108 0.000000 2.895771 3.934541 5.714868 2.167790 3.540190 4.129020 2.809402 1.102083 4.976726 4.421685 4.674424 5.898700 5.440670 6.101646 2.567346 3.218350 3.796810 1.790948 0.000000 3.006342 2.593174 5.306806 2.188200 2.765763 3.298976 3.517675 1.101792 4.517365 3.226378 4.153710 5.415791 4.399054 5.369517 3.791010 3.842550 4.361768 1.791108 1.793427 0.000000 4.994942 4.104724 3.043562 3.449220 2.788518 2.183968 3.104275 4.435490 1.096047 3.443444 2.606084 2.173439 3.918184 3.439093 4.145983 2.594341 2.963552 4.167788 5.242715 5.030734 0.000000 4.839859 2.348314 5.136014 3.538758 2.733959 2.169107 4.713614 3.205255 3.433094 1.092937 4.033039 3.918791 2.183851 3.446229 5.471025 4.591186 5.321563 3.006063 4.255219 2.732329 4.339982 0.000000 2.411354 0.997586 3.527697 2.594177 2.001001 3.279694 3.988457 3.165460 4.504718 3.690841 2.636626 5.713159 5.095324 5.961276 4.624118 4.610672 4.185998 3.931161 3.896942 2.725832 4.735757 3.231418 0.000000 7.211369 5.809816 5.385518 5.408288 4.748357 3.441517 5.099062 5.879367 2.173705 3.921514 4.933782 1.095292 3.439114 2.180514 5.991133 4.207375 5.231202 5.184114 6.712937 6.402544 2.495175 5.013835 6.652256 0.000000 7.119443 4.744836 6.802051 5.478983 4.727560 3.439219 6.224701 5.028777 3.917968 2.172886 5.826266 3.438454 1.095476 2.179748 6.987962 5.672845 6.861914 4.316067 5.986470 4.822534 5.013423 2.513008 5.691813 4.347045 0.000000 8.066437 6.060806 6.904761 6.200031 5.473588 3.930585 6.377426 6.122227 3.442549 3.444534 6.170038 2.180515 2.181702 1.095547 7.199812 5.523268 6.830231 5.251087 7.025359 6.331256 4.342988 4.353453 7.029609 2.514392 2.514257 0.000000 1.0863477 0.4266691 0.3930830 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= 168 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5942 LenP2D= 20179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.82D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1015.27410700019 -1015.31116141746 -0.037054417267 -1015.45987124543 -0.148709827976 -1014.88254274077 0.577328504666 -1015.48266883576 -0.600126094990 -1015.54707729560 -0.064408459841 -1015.54725868802 -0.000181392423 -1015.54735879366 -0.000100105638 -1015.54737742363 -0.000018629967 -1015.54756934451 -0.000191920886 -1015.54756937889 -0.000000034374 -1015.54756957569 -0.000000196799 -1015.54756971096 -0.000000135271 -1015.54756974508 -0.000000034122 -1015.54756974810 -0.000000003025 -1015.54756974832 -0.000000000221 -1015.54756974834 -0.000000000011 -1015.54756974835 -0.000000000009 -1015.54756975 18 1.012132642297e+03 -4.381845039392e+03 1.356363119796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.39888216e-01 -1.30953605e+00 -6.34792217e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.039150112 0.001799738 0.010080305 0.001126802 -0.005966112 0.026392234 -0.028733530 0.085243220 -0.000780426 0.019985709 0.000821038 -0.009872312 -0.000683344 0.001034204 -0.000571945 -0.004539168 0.003165285 -0.002020224 -0.000015726 0.003172881 -0.015278282 0.006069552 -0.014209127 0.004034719 -0.003083831 0.003813696 -0.004011301 -0.003992381 -0.008110608 0.008224567 0.029073591 -0.077751867 -0.004436157 0.004583132 0.005841423 -0.007505235 0.004382040 -0.005990390 0.004843238 0.011112380 -0.000473959 -0.002404837 -0.001680517 -0.003255647 0.001204911 0.003895200 -0.001157544 0.000926175 -0.000576707 0.003252189 0.002362215 0.003273603 0.001558749 -0.002237266 -0.003305730 0.001409442 -0.003359232 -0.000379021 0.001628073 0.000889088 -0.002320867 0.002964126 -0.001148250 -0.000185272 0.001379056 -0.000469459 -0.003190819 -0.000013338 -0.003694423 0.001719976 0.002507221 -0.002768196 0.002230299 -0.002614327 0.002296480 0.004384740 -0.000047423 -0.000696385 0.085243220 0.015650605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1015.56029695450 -1015.56037999879 -0.000083044295 -1015.56037703227 0.000002966522 -1015.56038115628 -0.000004124011 -1015.56038140551 -0.000000249232 -1015.56038152372 -0.000000118210 -1015.56038153099 -0.000000007270 -1015.56038153141 -0.000000000419 -1015.56038153148 -0.000000000070 -1015.56038153147 0.000000000009 -1015.56038153 10 1.011345528004e+03 -4.345878981268e+03 1.338826794287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699714 -18.790230 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2.929885 5.167269 16.517019 16.533548 16.562910 34.792276 57.410302 57.416487 57.408699 57.407086 57.409759 57.381234 57.400378 57.387609 57.394697 57.397035 57.382464 80.059490 105.844638 561.803602 1.011345528004D+03 PT1865.100S Sat Jan 6 08:56:50 2018 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H -0.001199 -0.443372 0.037848 -0.141962 0.155590 0.352904 -0.693409 -0.670566 -0.378414 -0.355581 -0.234173 -0.252299 -0.237494 -0.235541 0.246164 0.249568 0.259372 0.239280 0.245164 0.250290 0.254778 0.282575 0.363544 0.235526 0.235141 0.236268 0.00000 -9.95651 -9.94059 -9.92434 -9.92256 -9.92225 -9.92137 -9.91967 -9.91418 -9.91220 -9.17851 -7.00326 -6.99167 -6.99063 -0.96900 -0.84733 -0.80479 -0.79074 -0.73202 -0.69917 -0.69150 -0.66134 -0.64983 -0.56949 -0.55699 -0.53918 -0.51041 -0.48173 -0.45676 -0.43911 -0.41852 -0.41141 -0.40345 -0.39757 -0.38898 -0.36978 -0.36478 -0.34134 -0.33902 -0.33855 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-0.11778 -0.58243 0.04513 -0.06944 0.04666 0.41251 0.26831 0.50847 -0.69007 -0.53382 -0.27113 0.22966 0.03133 0.16768 0.13832 0.52892 0.83888 -0.37715 0.02500 -1.35544 -0.88111 -1.21571 1.43517 -1.19028 -2.45958 -0.31255 1.61010 0.35604 1.28992 0.12074 -0.86119 -2.15585 -0.06173 0.00149 -0.00690 0.00671 0.01801 -0.09625 0.06613 -0.04483 -0.06893 -0.06396 0.00307 0.02859 -0.02969 0.05851 -0.05707 -0.03908 -0.00388 -0.00327 0.00403 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|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 0.74384 1.22402 0.97443 1.01155 1.08010 0.93698 1.78485 1.80256 1.79982 0.22961 0.22769 0.22797 0.68568 0.91681 0.88080 0.63558 0.97761 0.93055 1.13237 0.85936 0.94550 0.93930 1.09053 1.31200 1.03131 0.28677 0.50755 0.32475 1.16046 0.82957 0.95506 0.76350 0.84703 1.04284 0.81087 0.21143 0.15955 0.21563 1.17475 0.81374 0.73814 0.67747 0.64531 0.90321 0.87838 0.11489 0.06625 0.08649 1.17448 0.81376 0.74078 0.55972 0.91758 0.83275 0.76746 0.08414 0.00214 -0.03474 1.17437 0.81389 0.74994 0.43215 0.85593 0.86527 0.86897 -0.14304 0.01664 0.00890 1.17421 0.81429 0.72308 0.70369 0.93952 0.94052 0.84564 0.20425 0.22208 0.10875 1.17421 0.81427 0.72446 0.69231 0.93177 0.84246 0.94847 0.18899 0.11383 0.22570 1.17437 0.81400 0.75175 0.56045 0.92377 0.85104 0.84289 0.05835 0.19759 0.19507 1.17438 0.81401 0.75379 0.55700 0.91820 0.83607 0.85957 0.01934 0.20838 0.21699 1.17464 0.81359 0.78357 0.34706 0.79489 0.92907 0.78309 0.22032 0.11025 0.24723 1.17441 0.81412 0.75508 0.53220 0.91162 0.84390 0.85070 0.02245 0.15706 0.18192 1.17441 0.81413 0.75470 0.53315 0.91677 0.84245 0.84582 0.04009 0.17856 0.13296 1.17443 0.81415 0.75668 0.53989 0.93630 0.82868 0.83487 0.14446 0.10474 0.09811 0.50708 0.24893 0.50642 0.25037 0.50696 0.22721 0.50591 0.25650 0.50713 0.24759 0.50673 0.24551 0.51402 0.23405 0.51130 0.21023 0.47351 0.17255 0.51531 0.25144 0.51541 0.25243 0.51529 0.25060 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H -0.070423 -0.429431 0.004066 -0.098625 0.141944 0.356975 -0.676023 -0.656464 -0.369280 -0.357739 -0.203722 -0.243468 -0.233028 -0.232306 0.243993 0.243209 0.265829 0.237593 0.245287 0.247763 0.251929 0.278472 0.353935 0.233243 0.232161 0.234109 0.00000 1.02384619e+00 -1.45489305e+00 -8.26551910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6024 -3.6980 -2.1009 4.9861 -88.7325 -96.4109 -86.9326 4.9694 -0.9329 -4.0862 1.9595 -5.7189 3.7594 4.9694 -0.9329 -4.0862 135.9591 -3.8589 0.9542 43.3797 -1.1145 3.3594 16.4176 9.2035 -1.6834 -10.0511 -2566.5210 -959.5839 -581.0592 -71.8071 -47.6197 14.0379 1.8747 -13.3422 4.9449 -616.7164 -501.0316 -224.4868 -24.8522 10.4525 -8.2357 0 -1015.5603815 5.99E-9 8.353E-5 1.456804,-4.2518424,2.7950384,3.6946571,-0.6935801,-3.0379529 C01 [X(C11H12Cl1N1O1)] 1.0238462 -1.4548931 -0.8265519 @ -0.000183721 0.000017337 -0.000015067 0.000058713 0.000023900 -0.000170868 0.000012253 0.000022886 0.000018911 0.000362733 -0.000033846 -0.000226808 -0.000242713 -0.000098375 0.000338932 0.000147408 -0.000005821 0.000019826 -0.000091558 -0.000076360 0.000129754 -0.000101346 0.000128944 0.000006003 0.000006330 -0.000015059 -0.000002458 -0.000038309 0.000045719 0.000042007 0.000047530 -0.000005571 -0.000065461 -0.000031772 -0.000003337 0.000022793 0.000029679 0.000016910 -0.000041947 -0.000021601 -0.000030838 0.000021917 -0.000000479 0.000001216 -0.000031427 -0.000014385 -0.000017174 -0.000002910 -0.000003914 -0.000000616 -0.000006992 0.000013709 0.000000883 -0.000017562 -0.000006194 -0.000024693 -0.000003724 0.000009707 0.000026985 -0.000007214 0.000009304 0.000014508 0.000018814 -0.000016703 0.000000366 -0.000035556 0.000050732 0.000028211 -0.000004403 0.000005248 -0.000006351 0.000008575 -0.000002319 -0.000005329 -0.000002601 0.000001666 -0.000004495 0.000007468 197.57679999999993 AuxInfo=1/0/N:7,8,14,12,13,9,10,11,6,4,5,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.1/rA:26ClON1CCC3CCC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s6;s6;s3s5;s9;s10;s12s13;s7;s7;s7;s8;s8;s8;s9;s10;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000228844 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.57679999999993 0 1 AuxInfo=1/0/N:7,8,14,12,13,9,10,11,6,4,5,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.1/rA:26ClON1CCC3CCC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s6;s6;s3s5;s9;s10;s12s13;s7;s7;s7;s8;s8;s8;s9;s10;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11310.inp" -scrdir="/scratch/" chk=000228844-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 000228844 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000526 0.000102 0.029275 0.006717 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.252886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.1462952887 172 396 172 55 55 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 26 26 26 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 0 197.57679999999993 AuxInfo=1/0/N:7,8,14,12,13,9,10,11,6,4,5,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.1/rA:26ClON1CCC3CCC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s6;s6;s3s5;s9;s10;s12s13;s7;s7;s7;s8;s8;s8;s9;s10;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.031265 0.000000 3.835680 3.444204 0.000000 1.964851 2.505317 3.563406 0.000000 2.809840 1.463828 2.684852 1.590618 0.000000 4.244834 2.415926 3.523963 2.581098 1.543389 0.000000 2.797722 3.877955 3.712418 1.529773 2.622092 3.225512 0.000000 2.797885 2.999311 5.011129 1.531057 2.595036 3.080450 2.561554 0.000000 5.113096 3.713549 3.622294 3.381673 2.576312 1.416191 3.397780 4.052456 0.000000 5.039115 2.733000 4.780920 3.444093 2.555622 1.415732 4.325604 3.344304 2.447909 0.000000 3.138059 2.410660 1.192361 2.519490 1.492796 2.488825 2.971675 3.887762 2.907531 3.724447 0.000000 6.441260 4.832224 4.925726 4.614486 3.873120 2.451867 4.566811 4.990873 1.412338 2.826307 4.286222 0.000000 6.382514 4.125624 5.827410 4.660314 3.857787 2.449237 5.293031 4.436885 2.822580 1.411937 4.874593 2.444274 0.000000 6.988689 5.001885 5.894803 5.144911 4.378065 2.835042 5.396197 5.153928 2.449625 2.451738 5.107082 1.413746 1.414107 0.000000 2.944650 4.658699 4.641867 2.166959 3.565542 4.218209 1.102341 2.771926 4.425402 5.181666 3.962709 5.499256 6.124507 6.263192 0.000000 3.810295 4.273490 4.140142 2.167124 2.919583 2.953568 1.105669 2.846256 2.800321 3.998025 3.380693 3.755384 4.715966 4.617149 1.788653 0.000000 2.961743 4.153432 3.023660 2.193613 2.854818 3.598673 1.102211 3.520716 3.569116 4.882173 2.611103 4.826080 5.862695 5.843358 1.788312 1.796379 0.000000 3.809000 3.512536 5.409066 2.169611 2.934656 2.837687 2.812817 1.105005 3.628263 2.916747 4.272217 4.313343 3.736977 4.360651 3.104682 2.649697 3.842108 0.000000 2.895771 3.934541 5.714868 2.167790 3.540191 4.129020 2.809402 1.102083 4.976726 4.421686 4.674425 5.898700 5.440670 6.101646 2.567346 3.218350 3.796810 1.790948 0.000000 3.006342 2.593173 5.306805 2.188199 2.765763 3.298976 3.517675 1.101792 4.517365 3.226378 4.153710 5.415791 4.399054 5.369518 3.791009 3.842550 4.361768 1.791108 1.793427 0.000000 4.994942 4.104724 3.043562 3.449221 2.788518 2.183968 3.104276 4.435490 1.096047 3.443444 2.606084 2.173439 3.918184 3.439092 4.145984 2.594342 2.963552 4.167789 5.242716 5.030733 0.000000 4.839860 2.348314 5.136014 3.538758 2.733959 2.169107 4.713615 3.205255 3.433094 1.092937 4.033039 3.918791 2.183851 3.446229 5.471025 4.591187 5.321563 3.006064 4.255220 2.732330 4.339982 0.000000 2.411355 0.997586 3.527697 2.594177 2.001001 3.279694 3.988457 3.165461 4.504718 3.690841 2.636627 5.713159 5.095323 5.961276 4.624118 4.610672 4.185998 3.931162 3.896943 2.725832 4.735758 3.231418 0.000000 7.211368 5.809815 5.385517 5.408288 4.748357 3.441517 5.099062 5.879367 2.173704 3.921513 4.933781 1.095292 3.439114 2.180513 5.991133 4.207374 5.231201 5.184114 6.712937 6.402544 2.495174 5.013834 6.652255 0.000000 7.119443 4.744835 6.802050 5.478983 4.727559 3.439219 6.224701 5.028777 3.917968 2.172886 5.826266 3.438454 1.095476 2.179748 6.987961 5.672844 6.861913 4.316067 5.986470 4.822534 5.013422 2.513007 5.691813 4.347045 0.000000 8.066437 6.060805 6.904761 6.200031 5.473587 3.930585 6.377426 6.122227 3.442549 3.444534 6.170037 2.180515 2.181702 1.095546 7.199812 5.523268 6.830231 5.251087 7.025358 6.331256 4.342987 4.353452 7.029608 2.514392 2.514257 0.000000 C11H12ClNO 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 0 197.57679999999993 AuxInfo=1/0/N:7,8,14,12,13,9,10,11,6,4,5,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.1/rA:26ClON1CCC3CCC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s6;s6;s3s5;s9;s10;s12s13;s7;s7;s7;s8;s8;s8;s9;s10;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0863478 0.4266690 0.3930830 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= 6328 NPrTT= 31704 LenC2= 5942 LenP2D= 20179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.82D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1015.29996703000 -1015.31104095033 -0.011073920326 -1015.44430934479 -0.133268394463 -1014.99852593568 0.445783409116 -1015.52127991662 -0.522753980940 -1015.55978542890 -0.038505512279 -1015.56024737148 -0.000461942579 -1015.56035409280 -0.000106721320 -1015.56037231889 -0.000018226093 -1015.56037681020 -0.000004491315 -1015.56040947973 -0.000032669526 -1015.56040962566 -0.000000145929 -1015.56040947317 0.000000152485 -1015.56040971054 -0.000000237367 -1015.56040973675 -0.000000026211 -1015.56040973752 -0.000000000771 -1015.56040973766 -0.000000000136 -1015.56040973767 -0.000000000009 -1015.56040974 18 1.011345426700e+03 -4.345878779255e+03 1.338826647529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.94D-15 1.23D-09 XBig12= 2.74D+02 8.44D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 1.21D+02 2.76D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 9.42D-01 7.80D-02. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 4.79D-04 2.06D-03. 52 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 7.23D-08 5.31D-05. 6 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 1.23D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 2.18D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 6.27D-15 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.068 9.445 123.864 -10.432 13.522 99.278 297.371 27.503 247.587 -31.986 46.274 176.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1344.500S Sat Jan 6 09:02:42 2018 -100.69973 -18.79023 -14.02699 -10.02800 -10.00488 -9.95650 -9.94059 -9.92435 -9.92256 -9.92225 -9.92138 -9.91968 -9.91417 -9.91220 -9.17852 -7.00327 -6.99169 -6.99064 -0.96900 -0.84733 -0.80479 -0.79074 -0.73202 -0.69918 -0.69150 -0.66134 -0.64984 -0.56949 -0.55699 -0.53918 -0.51041 -0.48173 -0.45676 -0.43910 -0.41852 -0.41141 -0.40345 -0.39757 -0.38898 -0.36978 -0.36478 -0.34134 -0.33902 -0.33855 -0.33009 -0.32295 -0.31816 -0.31082 -0.30739 -0.29342 -0.27674 -0.26789 -0.25699 -0.24186 -0.23993 -0.07712 -0.05395 -0.04571 -0.03881 -0.01971 0.05334 0.07502 0.07861 0.08527 0.09637 0.10098 0.10761 0.11899 0.12120 0.13037 0.14191 0.14402 0.14706 0.16035 0.17133 0.17554 0.18616 0.19130 0.19899 0.21676 0.22342 0.24435 0.25547 0.25810 0.26425 0.27570 0.28135 0.29169 0.30814 0.31526 0.33217 0.34023 0.34288 0.34962 0.35590 0.36557 0.37573 0.38605 0.38939 0.39852 0.40903 0.41275 0.43522 0.43910 0.46210 0.47469 0.48339 0.50317 0.50872 0.53276 0.53752 0.55412 0.55582 0.57982 0.60048 0.60943 0.62188 0.63772 0.64662 0.66120 0.68615 0.70811 0.71772 0.73872 0.77572 0.78265 0.80682 0.82990 0.85636 0.89830 0.90469 0.92213 0.93558 0.96700 0.97114 0.98678 1.02561 1.02843 1.04983 1.07900 1.08600 1.11335 1.13503 1.14945 1.16887 1.20585 1.22940 1.26141 1.29438 1.31050 1.34492 1.37581 1.49329 1.76043 5.92155 5.92662 5.93340 8.72469 22.29983 22.45447 22.54002 22.54526 22.56737 22.60726 22.61655 22.63119 22.66937 22.67701 22.76554 31.48859 41.54159 217.60655 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H -0.070459 -0.429378 0.004036 -0.098380 0.141687 0.357054 -0.676085 -0.656546 -0.369392 -0.357745 -0.203619 -0.243413 -0.233067 -0.232345 0.243993 0.243210 0.265841 0.237579 0.245291 0.247796 0.251982 0.278483 0.353934 0.233235 0.232166 0.234143 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 Cl O N C C C C C C C C C C C -0.070459 -0.075444 0.004036 -0.098380 0.141687 0.357054 0.076959 0.074120 -0.117410 -0.079263 -0.203619 -0.010178 -0.000901 0.001799 0.00000 -9.42313549e-01 -1.34561555e+00 1.07234691e+00 1.69068420e+02 9.44506873e+00 1.23864068e+02 -1.04323438e+01 1.35221361e+01 9.92778445e+01 -5.0379 -0.0024 -0.0007 -0.0003 7.2533 10.5259 54.6804 72.0086 84.7761 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 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 54.5943 71.9644 84.7634 124.5957 147.4695 216.6817 232.1414 243.6158 261.0890 268.4093 280.5048 306.0634 336.6841 353.1029 380.1030 405.8312 442.1019 450.7485 485.1910 501.8076 530.9945 589.9159 615.9261 616.7763 677.3846 706.8555 766.3489 861.1951 879.7549 903.3758 933.1718 942.3913 984.4109 986.5882 990.9733 995.0949 1004.5149 1028.9261 1042.5766 1096.0039 1117.8368 1163.3818 1175.8853 1193.1644 1209.9522 1227.8318 1314.1675 1331.6033 1382.6758 1386.4942 1402.6796 1436.1309 1451.5732 1460.3593 1471.7685 1480.1075 1482.6068 1593.3339 1610.0928 2186.2854 2995.0289 3001.1111 3090.8375 3097.8459 3111.9283 3119.2591 3128.7622 3136.4959 3148.8529 3164.3147 3180.2248 3462.1607 3.8628 5.3613 5.3495 11.1237 6.4551 5.0758 1.4824 2.9999 5.0299 2.1001 1.0770 4.3694 3.6910 3.3196 4.7304 2.8723 6.8882 3.5080 3.2544 1.3963 4.7270 3.2618 6.4086 7.1693 5.7646 1.8718 1.7685 1.2416 3.6870 2.9834 1.4798 1.4032 1.5711 1.5989 5.2948 2.4257 1.5751 2.2679 2.8914 1.7469 1.7627 2.2367 1.0764 1.1436 2.4723 4.3609 1.4456 1.3736 7.6385 1.2393 1.1954 2.1946 1.0484 1.0479 1.0549 1.6245 1.2553 6.2732 5.9915 12.6868 1.0369 1.0366 1.0973 1.0975 1.1008 1.1008 1.0854 1.0889 1.0938 1.0986 1.0964 1.0646 0.0068 0.0164 0.0226 0.1017 0.0827 0.1404 0.0471 0.1049 0.2020 0.0891 0.0499 0.2412 0.2465 0.2439 0.4027 0.2787 0.7932 0.4199 0.4514 0.2072 0.7853 0.6688 1.4324 1.6069 1.5584 0.5510 0.6119 0.5425 1.6813 1.4345 0.7592 0.7342 0.8971 0.9170 3.0635 1.4152 0.9364 1.4146 1.8517 1.2364 1.2977 1.7836 0.8769 0.9593 2.1325 3.8735 1.4709 1.4350 8.6040 1.4037 1.3857 2.6669 1.3015 1.3168 1.3463 2.0968 1.6257 9.3832 9.1514 35.7285 5.4799 5.5008 6.1761 6.2055 6.2810 6.3103 6.2603 6.3113 6.3899 6.4810 6.5333 7.5185 0.3995 0.1064 0.7299 1.1595 1.3755 5.4432 0.7873 0.2191 7.8781 0.5571 0.1174 7.6882 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