Gaussian 09 GINC-KIMIK2024 CBGUSER 000239583 EM64L-G09RevD.01 4-Feb-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:10,11,13,14,9,12,5,7,4,8,6,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s5s6;s1s4;s4;s3;s3;s8;s9;s12s13;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10392.inp" -scrdir="/scratch/" chk=000239583.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 000239583 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 3 3 3 4 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 8 6 6 10 11 5 8 9 7 15 7 16 12 13 17 18 19 20 21 22 23 14 24 14 25 26 1.7276 1.2243 1.3929 1.4767 1.4805 1.4724 1.4039 1.4029 1.334 1.0967 1.4936 1.0921 1.3944 1.3982 1.0911 1.1034 1.1046 1.1037 1.1099 1.1018 1.1013 1.3989 1.0899 1.3991 1.09 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 5 5 8 4 4 7 2 2 3 5 5 6 1 1 4 4 4 13 3 3 3 18 18 19 3 3 3 21 21 22 8 8 14 9 9 14 12 12 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 8 9 9 7 15 15 3 7 7 6 16 16 4 12 12 13 17 17 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 14 25 25 13 26 26 124.0059 119.4598 116.006 119.8667 121.7919 118.3375 122.9992 114.7079 122.2851 120.359 122.2003 117.4406 122.8493 123.4195 113.6647 118.6865 119.1721 122.1392 120.1773 119.5027 120.319 110.3943 111.5903 111.2128 107.1115 108.2542 108.1197 109.9685 110.4608 111.3055 107.8558 107.9778 109.1744 118.6622 120.5645 120.7733 120.4543 119.682 119.8637 120.2287 119.7117 120.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 11 11 6 6 6 11 11 11 6 6 6 10 10 10 8 8 9 9 5 5 9 9 5 5 8 8 4 4 15 15 2 2 3 3 1 1 4 4 4 4 17 17 8 8 24 24 9 9 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 7 2 7 18 19 20 18 19 20 21 22 23 21 22 23 7 15 7 15 1 12 1 12 13 17 13 17 6 16 6 16 5 16 5 16 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 175.0194 -5.0753 3.7003 -176.3944 147.5922 28.5979 -92.2243 -40.8159 -159.8101 79.3676 -3.9597 -122.8916 115.6562 -175.9573 65.1108 -56.3414 -119.9949 59.0061 60.7431 -120.2559 1.3925 -179.1576 -179.3201 0.1297 178.971 -0.6627 -0.3019 -179.9356 -178.2689 -1.4231 2.8047 179.6505 100.5956 -76.5303 -79.308 103.5662 179.569 -0.4653 0.1217 -179.9126 0.2255 -179.7706 179.8562 -0.14 -0.2028 179.8186 179.8316 -0.147 0.0323 -179.9892 -179.9715 0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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= 5722 LenP2D= 18931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.43D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00244 0.00386 0.00820 0.01059 0.01790 0.02036 0.02064 0.02066 0.02091 0.02102 0.02105 0.02112 0.02123 0.02137 0.02219 0.02668 0.02990 0.04176 0.07174 0.07295 0.07434 0.07522 0.14874 0.15784 0.15934 0.15976 0.15998 0.15999 0.16002 0.16041 0.16094 0.16150 0.16179 0.16267 0.18376 0.21198 0.22015 0.22622 0.23157 0.24753 0.24881 0.24989 0.26089 0.28295 0.29193 0.32620 0.32950 0.33255 0.33297 0.33476 0.33554 0.33761 0.34184 0.34534 0.34681 0.34797 0.34851 0.34857 0.34978 0.35300 0.38555 0.41551 0.42211 0.42906 0.45559 0.45753 0.46387 0.48390 0.50840 0.60415 0.90652 RFO step: Lambda=-5.12673123D-08. 1 2 3 0.00249967 0.00000319 0.00000000 0.00000272 0.00000022 0.00000022 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 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 3.46971 2.41665 2.63157 2.78178 2.78507 2.78518 2.68846 2.69833 2.58182 2.07264 2.83105 2.07286 2.65803 2.65892 2.06923 2.09408 2.07740 2.09138 2.07927 2.09114 2.09294 2.66926 2.06660 2.67483 2.06911 2.06890 2.18969 2.06846 2.02127 2.12435 2.13274 2.02596 2.19106 2.01536 2.07675 2.12857 2.05375 2.10069 2.19467 2.11318 1.96295 2.09446 2.03900 2.14961 2.12659 2.06970 2.08652 1.95236 1.93290 1.90486 1.89656 1.88384 1.89175 1.89269 1.92422 1.93356 1.91495 1.90227 1.89605 2.07814 2.09456 2.11049 2.09704 2.09090 2.09516 2.08896 2.08844 2.10576 2.95394 -0.20828 -0.09042 3.03054 1.89658 -0.22193 -2.30316 -1.33991 2.82477 0.74354 -0.10867 -2.20553 1.97825 3.12086 1.02401 -1.07539 -2.83801 0.31065 0.32127 -2.81325 0.02276 -3.13606 -3.13550 -0.01113 3.13829 0.02636 0.01345 -3.09847 -2.97255 -0.01246 0.16175 3.12184 2.30219 -0.67131 -0.81964 2.49005 3.12807 -0.01232 0.00319 -3.13720 -0.00802 -3.13570 3.10363 -0.02405 0.00298 3.13745 -3.13982 -0.00535 -0.00060 -3.13500 3.12705 -0.00736 0.00000 0.00008 0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00005 -0.00003 0.00002 0.00002 0.00015 -0.00012 0.00000 -0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00004 0.00005 0.00003 -0.00016 0.00013 -0.00037 0.00022 0.00015 0.00006 0.00004 -0.00010 0.00044 -0.00029 -0.00007 -0.00024 0.00029 -0.00004 -0.00009 -0.00011 0.00019 0.00018 -0.00005 -0.00005 0.00003 -0.00010 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00012 -0.00012 -0.00003 -0.00001 0.00004 -0.00004 0.00003 0.00002 0.00007 -0.00006 -0.00001 -0.00045 -0.00056 -0.00002 -0.00013 -0.00013 -0.00026 -0.00018 -0.00056 -0.00068 -0.00060 0.00146 0.00143 0.00157 0.00186 0.00182 0.00196 0.00191 0.00173 0.00202 0.00185 0.00005 0.00013 -0.00006 0.00003 -0.00009 -0.00003 0.00002 0.00008 -0.00035 0.00018 -0.00016 0.00037 0.00130 0.00084 0.00141 0.00095 0.00002 0.00011 -0.00006 0.00003 -0.00002 0.00001 -0.00009 -0.00006 0.00005 0.00001 -0.00004 -0.00008 -0.00001 0.00003 -0.00004 0.00000 0.00006 0.00005 0.00005 -0.00003 0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00011 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00010 0.00001 0.00009 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00000 0.00005 0.00005 -0.00011 0.00008 0.00003 -0.00007 0.00003 0.00000 0.00002 -0.00002 -0.00012 0.00004 0.00001 0.00001 0.00002 0.00005 -0.00004 0.00010 -0.00009 -0.00001 0.00007 -0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00009 0.00008 0.00015 0.00013 0.00017 0.00021 0.00013 0.00011 0.00016 0.00007 0.00081 0.00079 0.00082 0.00087 0.00085 0.00088 0.00048 0.00057 0.00063 0.00072 0.00028 -0.00011 0.00013 -0.00025 0.00001 0.00011 0.00015 0.00025 -0.00003 0.00008 -0.00013 -0.00001 -0.00026 -0.00035 -0.00024 -0.00033 -0.00014 -0.00020 0.00023 0.00017 -0.00003 0.00007 -0.00013 -0.00003 -0.00010 -0.00014 -0.00003 -0.00008 0.00000 0.00004 -0.00010 -0.00006 -0.00002 0.00010 0.00002 -0.00001 0.00005 0.00017 -0.00009 -0.00002 0.00000 -0.00005 -0.00010 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00014 -0.00003 0.00013 0.00007 -0.00018 0.00011 -0.00036 0.00020 0.00016 0.00001 0.00003 -0.00004 0.00048 -0.00040 0.00001 -0.00021 0.00022 -0.00001 -0.00009 -0.00008 0.00017 0.00006 -0.00002 -0.00005 0.00004 -0.00008 0.00004 -0.00007 0.00015 -0.00011 0.00001 0.00019 -0.00016 -0.00006 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00008 -0.00009 0.00001 -0.00035 -0.00049 0.00013 0.00000 0.00003 -0.00005 -0.00006 -0.00045 -0.00053 -0.00054 0.00227 0.00222 0.00239 0.00272 0.00267 0.00284 0.00240 0.00231 0.00266 0.00257 0.00032 0.00002 0.00007 -0.00022 -0.00008 0.00008 0.00016 0.00033 -0.00038 0.00026 -0.00029 0.00036 0.00104 0.00049 0.00117 0.00062 -0.00013 -0.00009 0.00017 0.00020 -0.00005 0.00008 -0.00022 -0.00009 -0.00004 -0.00012 -0.00008 -0.00016 -0.00001 0.00007 -0.00015 -0.00006 3.46969 2.41675 2.63159 2.78177 2.78512 2.78534 2.68837 2.69831 2.58182 2.07260 2.83095 2.07289 2.65798 2.65894 2.06921 2.09407 2.07741 2.09140 2.07925 2.09117 2.09295 2.66923 2.06661 2.67481 2.06910 2.06891 2.18955 2.06843 2.02141 2.12442 2.13256 2.02607 2.19070 2.01556 2.07691 2.12858 2.05378 2.10064 2.19516 2.11277 1.96296 2.09425 2.03922 2.14959 2.12650 2.06962 2.08669 1.95242 1.93288 1.90481 1.89660 1.88376 1.89179 1.89262 1.92436 1.93345 1.91496 1.90246 1.89589 2.07808 2.09458 2.11052 2.09701 2.09092 2.09518 2.08905 2.08835 2.10577 2.95359 -0.20877 -0.09029 3.03054 1.89661 -0.22197 -2.30322 -1.34035 2.82425 0.74300 -0.10640 -2.20331 1.98065 3.12359 1.02668 -1.07255 -2.83561 0.31296 0.32393 -2.81068 0.02308 -3.13603 -3.13543 -0.01136 3.13821 0.02645 0.01362 -3.09814 -2.97293 -0.01220 0.16146 3.12219 2.30324 -0.67082 -0.81847 2.49066 3.12795 -0.01241 0.00336 -3.13700 -0.00807 -3.13562 3.10341 -0.02414 0.00294 3.13733 -3.13990 -0.00551 -0.00061 -3.13494 3.12690 -0.00742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.009438 0.002500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161962e-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 3 3 3 4 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 8 6 6 10 11 5 8 9 7 15 7 16 12 13 17 18 19 20 21 22 23 14 24 14 25 26 1.8361 1.2788 1.3926 1.4721 1.4738 1.4739 1.4227 1.4279 1.3662 1.0968 1.4981 1.0969 1.4066 1.407 1.095 1.1081 1.0993 1.1067 1.1003 1.1066 1.1075 1.4125 1.0936 1.4155 1.0949 1.0948 -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 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 6 6 10 5 5 8 4 4 7 2 2 3 5 5 6 1 1 4 4 4 13 3 3 3 18 18 19 3 3 3 21 21 22 8 8 14 9 9 14 12 12 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 8 9 9 7 15 15 3 7 7 6 16 16 4 12 12 13 17 17 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 14 25 25 13 26 26 125.4602 118.514 115.8105 121.7165 122.1971 116.0792 125.5386 115.4714 118.9888 121.9583 117.6711 120.3606 125.7454 121.076 112.4688 120.0037 116.8261 123.1633 121.8445 118.5852 119.5486 111.8621 110.7468 109.1402 108.6651 107.936 108.3894 108.4433 110.2494 110.785 109.7186 108.992 108.6355 119.0686 120.0092 120.9221 120.1514 119.7998 120.0439 119.6888 119.659 120.6509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 11 11 6 6 6 11 11 11 6 6 6 10 10 10 8 8 9 9 5 5 9 9 5 5 8 8 4 4 15 15 2 2 3 3 1 1 4 4 4 4 17 17 8 8 24 24 9 9 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 7 2 7 18 19 20 18 19 20 21 22 23 21 22 23 7 15 7 15 1 12 1 12 13 17 13 17 6 16 6 16 5 16 5 16 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 169.2483 -11.9336 -5.181 173.6371 108.666 -12.7154 -131.9613 -76.771 161.8476 42.6016 -6.2266 -126.3674 113.3456 178.8123 58.6714 -61.6156 -162.606 17.799 18.4076 -161.1874 1.304 -179.6828 -179.651 -0.6377 179.8109 1.5106 0.7708 -177.5295 -170.3147 -0.7139 9.2673 178.8681 131.906 -38.4631 -46.9617 142.6692 179.2253 -0.706 0.1828 -179.7484 -0.4594 -179.6623 177.8249 -1.378 0.1708 179.7629 -179.8987 -0.3066 -0.0345 -179.6225 179.1665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,11,13,14,9,12,5,7,4,8,6,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s5s6;s1s4;s4;s3;s3;s8;s9;s12s13;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.964463 0.000000 4.846426 2.272239 0.000000 2.698888 4.641258 4.596426 0.000000 2.976177 3.315218 3.231772 1.472414 0.000000 4.876193 1.224315 1.392932 3.856957 2.484298 0.000000 3.927111 2.382975 2.467486 2.467181 1.333977 1.493575 0.000000 1.727642 5.780422 5.273837 1.403858 2.489487 4.842155 3.534705 0.000000 3.996097 5.111704 5.562742 1.402891 2.512490 4.574175 3.162523 2.410100 0.000000 4.038898 3.639099 1.476660 4.497507 3.393340 2.534073 2.911032 4.799445 5.652859 0.000000 6.180422 2.750715 1.480451 6.033972 4.622936 2.482014 3.836853 6.721328 6.957037 2.507854 0.000000 2.697739 7.047842 6.632004 2.449105 3.785195 6.153028 4.769098 1.394448 2.812096 6.101227 8.091343 0.000000 4.499815 6.502209 6.861383 2.427949 3.788755 5.937638 4.489933 2.772215 1.398162 6.793087 8.286803 2.425987 0.000000 3.992437 7.349367 7.320621 2.812530 4.284532 6.610850 5.149390 2.402671 2.428057 6.985257 8.785991 1.398934 1.399136 0.000000 2.920093 3.500333 3.267724 2.172737 1.096725 2.750026 2.131943 2.853438 3.277228 3.465653 4.514208 4.178898 4.470650 4.831972 0.000000 4.454770 2.875714 3.119818 2.756523 2.139338 2.175482 1.092056 3.828954 3.107106 3.449763 4.419126 4.876639 4.320775 5.070824 3.120468 0.000000 4.858631 4.611575 5.491999 2.160135 2.732689 4.315613 3.054049 3.401396 1.091088 5.847170 6.786609 3.903181 2.164609 3.417497 3.520581 2.905958 0.000000 4.318986 4.372461 2.129231 5.257793 4.159480 3.374942 3.879830 5.387053 6.506954 1.103408 2.656822 6.681508 7.615412 7.692105 3.980679 4.518887 6.762217 0.000000 2.957505 3.928265 2.144972 3.571191 2.657517 2.718939 2.528300 3.726081 4.815469 1.104552 3.435482 5.018953 5.872592 5.958645 2.778481 3.115218 5.166040 1.776161 0.000000 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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 -100.71627 -18.72601 -14.02733 -9.99229 -9.96543 -9.93008 -9.92580 -9.92116 -9.92013 -9.91914 -9.91801 -9.91673 -9.91499 -9.91431 -9.19748 -7.02255 -7.00953 -7.00890 -0.96418 -0.84716 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0.00200 0.00269 0.00051 0.00010 0.00021 -0.00047 0.00104 0.00122 0.00801 0.00290 -0.00537 0.00157 0.00120 -0.00359 -0.00552 -0.00092 0.00130 0.00017 -0.05895 -0.02415 0.04346 0.04336 0.00063 0.00121 0.08167 -0.03271 -0.07245 -0.01720 -0.00712 0.10624 -0.04981 -0.06035 0.00540 0.04874 0.08636 0.00856 0.06282 -0.02476 -0.00562 -0.00232 -0.00221 0.00798 -0.00647 -0.00302 0.01360 -0.03177 -0.18274 0.04793 -0.03598 -0.13877 0.17808 0.08999 0.95384 -0.32275 -0.02940 0.08751 0.07917 -0.29965 0.34198 0.32228 -0.12550 -0.12498 -0.36425 -0.76634 -0.12898 -0.25176 0.30447 -0.37785 0.26233 -0.75707 -0.02540 0.34759 0.02682 -0.05979 0.40358 0.12409 -0.18819 -0.21847 -0.83824 0.56055 -0.27868 2.49897 0.81895 -0.51782 0.93006 0.01184 0.70351 0.42104 0.07198 -0.01119 -0.46196 0.17768 0.18906 -0.14689 0.60874 -0.36580 -0.40710 -0.21826 1.07508 0.31151 0.79306 2.94183 1.39493 -1.42381 0.52786 0.46766 -0.22438 0.19097 0.26033 -0.19624 -0.85858 -0.42403 -0.53013 -0.08081 -0.01615 0.10436 -0.43236 0.37941 0.06477 -0.64953 -0.52239 0.07715 -0.25123 0.74720 -0.09911 0.34597 0.80435 -0.42659 -1.65161 -1.09579 -1.50162 -0.75645 -0.06183 2.82521 0.21207 0.93907 -1.38633 0.11321 0.91395 2.34850 0.02933 -0.02289 -0.06819 -0.04608 -0.17999 -0.07526 0.06552 0.08583 0.01763 0.02806 0.08624 0.02459 -0.03594 -0.04034 -0.05536 -0.02037 0.00700 -0.00191 -0.03957 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 0.74381 1.22405 0.97443 1.00957 1.08736 0.92356 1.79760 1.78934 1.80208 0.22722 0.22788 0.22748 0.86319 0.75879 0.91369 0.82965 0.65387 0.95556 1.13244 0.85926 0.97020 0.83997 1.25306 1.11491 1.04227 0.39554 0.28231 0.35092 1.15924 0.83112 0.82613 0.66468 0.94762 0.98292 1.13511 0.09843 0.10714 0.37600 1.17432 0.81389 0.75721 0.36198 0.91736 0.91314 0.79143 -0.10143 -0.29366 0.17892 1.17436 0.81398 0.75338 0.50052 0.90617 0.82318 0.89530 0.02303 0.22171 0.16751 1.17447 0.81401 0.79095 0.24733 0.91014 0.83850 0.77337 0.09695 0.05720 0.15231 1.17437 0.81400 0.75791 0.49283 0.90526 0.82075 0.89845 0.05703 0.20209 0.15383 1.17436 0.81380 0.74620 0.68759 0.91391 0.83404 0.85276 0.08607 -0.00110 0.25931 1.17438 0.81400 0.75496 0.53817 0.92117 0.93533 0.76614 0.07305 0.17625 0.23030 1.17424 0.81441 0.73204 0.70520 0.95650 0.82252 0.91208 0.20063 0.11775 0.18249 1.17424 0.81441 0.73191 0.69532 0.76434 0.97793 0.94658 0.07749 0.23444 0.20239 1.17435 0.81405 0.75366 0.50261 0.90049 0.95032 0.78021 0.00104 0.13200 0.22114 1.17438 0.81413 0.75561 0.50652 0.92045 0.93720 0.76538 0.03307 0.09275 0.23359 1.17439 0.81415 0.75637 0.51986 0.93927 0.91431 0.76608 0.14955 -0.04585 0.23387 0.51213 0.21264 0.51201 0.23293 0.51535 0.22148 0.51217 0.26204 0.50706 0.22736 0.51303 0.25835 0.50006 0.22103 0.51268 0.25888 0.51299 0.26225 0.51411 0.22998 0.51766 0.24637 0.51759 0.24482 -1.3666 2.3071 -1.6985 3.1742 -76.2900 -93.2345 -90.1107 12.9575 -2.4610 2.4535 10.2550 -6.6894 -3.5656 12.9575 -2.4610 2.4535 -32.1043 -33.5103 41.1931 -34.5500 23.4263 -9.8593 5.5278 -12.5444 5.4108 6.4380 -3617.5227 -1094.4082 -199.3216 193.6735 16.2018 168.0310 48.0716 -26.6505 39.3176 -874.3360 -740.7502 -219.9271 23.6432 -11.2046 29.8315 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:10,11,13,14,9,12,5,7,4,8,6,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s5s6;s1s4;s4;s3;s3;s8;s9;s12s13;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.497914 0.000000 5.332821 2.336640 0.000000 2.829785 4.778225 4.598364 0.000000 3.133914 3.541594 3.139338 1.473852 0.000000 5.376078 1.278834 1.392568 3.923002 2.549984 0.000000 4.450831 2.378913 2.508498 2.525809 1.366242 1.498126 0.000000 1.836091 6.039852 5.494251 1.422674 2.529999 5.077201 3.790001 0.000000 4.130831 5.098391 5.474447 1.427894 2.540437 4.516335 3.052947 2.418463 0.000000 4.589005 3.703734 1.472055 4.491280 3.181767 2.546503 3.016359 5.081591 5.580937 0.000000 6.584337 2.783013 1.473798 6.005913 4.533594 2.463902 3.849296 6.884219 6.850552 2.495641 0.000000 2.771393 7.258503 6.870945 2.488319 3.835806 6.370220 4.998958 1.406568 2.821815 6.449106 8.273380 0.000000 4.632147 6.482606 6.850252 2.477641 3.834199 5.922514 4.452355 2.796963 1.407038 6.848679 8.241428 2.445243 0.000000 4.097444 7.447410 7.459080 2.871421 4.345206 6.726906 5.265111 2.429858 2.446220 7.225565 8.876494 1.412509 1.415458 0.000000 2.644147 3.877132 2.933902 2.183025 1.096795 2.790275 2.126505 2.723578 3.468430 2.761309 4.225498 4.121401 4.646058 4.910989 0.000000 5.178183 2.611251 3.358416 2.801225 2.148711 2.168796 1.096911 4.184963 2.794245 3.928980 4.597732 5.194945 4.135796 5.172478 3.110722 0.000000 5.003095 4.467130 5.261480 2.175793 2.752147 4.113952 2.755807 3.413872 1.094990 5.617738 6.555696 3.916351 2.167575 3.435199 3.797565 2.174835 0.000000 4.108090 4.354862 2.147039 4.606740 3.372630 3.215734 3.582626 4.950319 5.859205 1.108138 2.928499 6.325231 7.062265 7.265947 2.611197 4.610969 6.045903 0.000000 4.039915 3.930886 2.126483 3.758089 2.637456 2.682151 2.599977 4.334258 4.812320 1.099314 3.416889 5.641423 6.014371 6.369893 2.455396 3.406080 4.927504 1.793373 0.000000 5.462942 4.323146 2.111892 5.484906 4.224416 3.309080 3.929216 6.038732 6.527212 1.106712 2.635321 7.370472 7.775384 8.149091 3.851837 4.718141 6.526168 1.791123 1.789113 0.000000 7.185808 2.277407 2.099712 6.274596 4.830694 2.496186 3.984254 7.286036 6.952807 3.417163 1.100300 8.642372 8.356861 9.117485 4.663386 4.584673 6.516545 3.866306 4.208566 3.665123 0.000000 6.522284 3.628472 2.127327 6.362104 4.905665 3.231104 4.489152 7.073321 7.347716 2.764402 1.106582 8.477515 8.707049 9.212274 4.361768 5.368405 7.170613 2.770879 3.813277 2.913718 1.804661 0.000000 7.254473 3.448160 2.134759 6.712277 5.265638 3.159536 4.496171 7.583624 7.528025 2.795085 1.107539 8.961752 8.910603 9.557160 5.017274 5.134979 7.208933 3.390061 3.684291 2.483524 1.797351 1.798451 0.000000 2.866806 8.195057 7.613841 3.468899 4.700665 7.247587 5.936150 2.170953 3.915285 7.050716 8.989934 1.093597 3.443530 2.186026 4.801430 6.215315 5.009790 6.801930 6.268722 7.931798 9.430896 9.099385 9.668970 0.000000 5.727013 6.954487 7.594863 3.463190 4.709268 6.550751 5.116592 3.891825 2.170228 7.706703 8.951821 3.438436 1.094926 2.180428 5.599295 4.601042 2.491299 8.002211 6.872900 8.607916 8.974892 9.490613 9.599981 4.352564 0.000000 4.944612 8.501123 8.551855 3.966226 5.439984 7.809691 6.341405 3.422424 3.441425 8.292207 9.971182 2.173540 2.186825 1.094816 5.985540 6.191153 4.342822 8.315982 7.416373 9.197609 10.206002 10.301549 10.645924 2.516273 2.521809 0.000000 1.0713829 0.3074664 0.2454761 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= 170 170 170 170 170 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 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= 5691 LenP2D= 18769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.75D-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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1015.25687467133 -1015.11693451916 0.139940152172 -1015.39756599570 -0.280631476546 -1015.45429078894 -0.056724793242 -1015.53998128058 -0.085690491641 -1015.55133585017 -0.011354569586 -1015.55279838194 -0.001462531773 -1015.55295667666 -0.000158294715 -1015.55298488890 -0.000028212237 -1015.55303466943 -0.000049780532 -1015.55303408984 0.000000579587 -1015.55303501795 -0.000000928112 -1015.55303508885 -0.000000070896 -1015.55303511632 -0.000000027476 -1015.55303511716 -0.000000000835 -1015.55303511733 -0.000000000167 -1015.55303511736 -0.000000000038 -1015.55303511736 -0.000000000002 -1015.55303512 18 1.012142714440e+03 -4.241590423136e+03 1.286432285240e+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. -5.37669991e-01 9.07692007e-01 -6.68248127e-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 0.023518169 0.040940638 0.002973041 0.021777548 -0.062628065 0.025773074 0.002970348 0.011376957 -0.004110532 0.005314166 -0.002195080 0.002180646 -0.015856768 0.007668340 0.011226766 -0.008109179 0.050305684 -0.016716477 0.017766375 -0.009092964 -0.009661634 -0.017949408 -0.023387344 0.000000185 0.000666200 -0.007856654 -0.001644332 -0.003848265 0.000248291 0.001940358 -0.002178888 -0.007696043 0.004900923 -0.005315958 0.005941616 -0.000988108 -0.006223974 -0.010610196 -0.001664236 -0.010675987 0.000203101 -0.001983609 0.005811431 0.001393500 -0.000984392 -0.006152387 -0.000990272 -0.002366350 0.002091104 -0.001616918 0.001185408 0.002194618 -0.000310379 0.001055009 0.003348261 -0.002206263 -0.000407797 0.001548559 0.000790360 -0.003481238 -0.005132537 0.003919289 -0.002710738 0.000345513 0.003382469 0.000721888 0.000663397 0.001894393 -0.003843543 -0.000788687 0.002943635 -0.000513683 -0.002129524 -0.002948768 -0.000204404 -0.003654130 0.000530675 -0.000676223 0.062628065 0.012868492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1015.57168257541 -1015.57172835424 -0.000045778827 -1015.57172821025 0.000000143995 -1015.57172844742 -0.000000237176 -1015.57172853692 -0.000000089502 -1015.57172855556 -0.000000018638 -1015.57172855602 -0.000000000456 -1015.57172855607 -0.000000000052 -1015.57172855607 0.000000000003 -1015.57172856 9 1.011465264233e+03 -4.200948212818e+03 1.266426928668e+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 -100.712434 -18.727172 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0.45228 0.20608 0.45818 0.18222 -0.54633 -0.51786 -0.62596 0.47590 0.07013 0.12055 0.06088 2.81754 0.20193 -0.18596 1.01802 2.32671 0.44824 0.77635 -1.03198 -0.97512 0.42743 2.45278 -0.01138 -0.00557 -0.05592 -0.03139 -0.11878 -0.06592 0.05008 -0.08956 -0.03354 -0.03798 -0.04824 0.02898 -0.03871 -0.05140 -0.06523 -0.01307 0.00785 -0.00373 -0.02669 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 0.74383 1.22402 0.97468 1.01010 1.08754 0.93077 1.79961 1.78583 1.80208 0.22757 0.22870 0.22789 0.88286 0.70702 0.90908 0.90278 0.65068 0.97469 1.13254 0.85919 0.97276 0.86863 1.25040 1.06957 1.04851 0.41925 0.28780 0.37966 1.15920 0.83115 0.82342 0.66906 0.96645 0.98482 1.12144 0.11040 0.10427 0.35419 1.17436 0.81389 0.75633 0.40934 0.91510 0.90067 0.78817 -0.13202 -0.37909 0.19964 1.17440 0.81395 0.75641 0.52326 0.90269 0.92069 0.78405 -0.00372 0.14282 0.22337 1.17454 0.81407 0.78884 0.25962 0.89573 0.82870 0.76413 0.07768 0.03505 0.16376 1.17440 0.81401 0.75441 0.54969 0.89604 0.91427 0.79111 0.06488 0.13832 0.21773 1.17451 0.81380 0.74321 0.74041 0.91760 0.77580 0.83035 0.09870 -0.03162 0.25830 1.17439 0.81401 0.75368 0.55842 0.92755 0.92455 0.75711 0.08815 0.14072 0.23374 1.17425 0.81442 0.73349 0.70756 0.95860 0.82760 0.90361 0.19977 0.11892 0.18887 1.17424 0.81439 0.73310 0.69710 0.77147 0.98064 0.93794 0.07923 0.21721 0.20777 1.17438 0.81408 0.75477 0.51760 0.90175 0.94381 0.77155 -0.00189 0.12518 0.22783 1.17440 0.81413 0.75491 0.52542 0.91790 0.93347 0.75756 0.01771 0.10453 0.24195 1.17442 0.81416 0.75740 0.52900 0.94317 0.90315 0.75394 0.14851 -0.03543 0.23722 0.51239 0.23505 0.51172 0.25060 0.51519 0.24279 0.51076 0.25812 0.51061 0.22768 0.51132 0.26070 0.50307 0.21472 0.51092 0.26564 0.51031 0.26568 0.51136 0.23110 0.51477 0.25003 0.51444 0.24717 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 -0.069724 -0.288308 -0.124413 0.553616 -0.237930 0.197879 -0.314862 -0.321050 -0.372321 -0.627087 -0.613090 -0.229065 -0.241969 -0.225553 0.252554 0.237686 0.242020 0.231129 0.261711 0.227981 0.282212 0.223441 0.224011 0.257544 0.235195 0.238393 0.00000 -5.89744878e-01 8.71514458e-01 -6.32174507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4990 2.2152 -1.6068 3.1202 -73.7913 -94.7817 -92.3809 15.7650 -2.6157 2.4842 13.1933 -7.7970 -5.3963 15.7650 -2.6157 2.4842 -31.7412 -47.5281 40.8788 -32.8684 24.0627 -1.5864 11.2094 -15.9683 5.1248 0.4548 -3702.9868 -1258.8073 -194.0280 286.8299 13.8465 263.6739 14.0650 9.7507 -9.9721 -946.2738 -769.0473 -241.3476 10.3919 0.4932 61.3581 0 -1015.5717286 8.058E-9 2.302E-5 9.8089233,-5.7968983,-4.012025,11.7209125,-1.9446776,1.8469666 C01 [X(C11H12Cl1N1O1)] -0.5897449 0.8715145 -0.6321745 @ 0.000012918 -0.000010493 -0.000000997 0.000044382 -0.000062872 0.000031047 0.000012488 0.000038785 0.000009222 -0.000063471 0.000014208 -0.000027916 0.000011359 0.000024429 0.000005038 -0.000077204 0.000030580 -0.000061891 0.000078154 0.000024530 0.000043046 -0.000021578 -0.000012648 0.000005505 0.000011916 -0.000013060 0.000003294 -0.000024835 -0.000012617 -0.000007778 0.000006954 -0.000034001 0.000022856 0.000000326 -0.000023511 -0.000002381 -0.000012855 0.000000216 -0.000008354 0.000028931 -0.000004404 -0.000002953 0.000003085 -0.000016868 0.000000537 -0.000022919 0.000005749 -0.000005131 0.000003847 0.000008397 0.000000213 0.000002241 0.000003340 -0.000001606 -0.000006217 -0.000005157 -0.000001387 0.000006022 0.000005737 0.000007087 -0.000007611 0.000002135 -0.000005441 0.000010937 0.000006332 0.000002451 0.000002726 0.000025980 -0.000001513 -0.000003001 0.000001830 -0.000003570 0.000003940 -0.000000688 -0.000000371 -0.000000537 0.000004071 0.000000992 197.57679999999993 AuxInfo=1/0/N:10,11,13,14,9,12,5,7,4,8,6,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s5s6;s1s4;s4;s3;s3;s8;s9;s12s13;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000239583 EM64L-G09RevD.01 4-Feb-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:10,11,13,14,9,12,5,7,4,8,6,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s5s6;s1s4;s4;s3;s3;s8;s9;s12s13;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11135.inp" -scrdir="/scratch/" chk=000239583-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 000239583 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| 0.000120 0.000042 0.037264 0.011819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.185141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.4842797651 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:10,11,13,14,9,12,5,7,4,8,6,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s5s6;s1s4;s4;s3;s3;s8;s9;s12s13;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.497913 0.000000 5.332820 2.336640 0.000000 2.829785 4.778226 4.598364 0.000000 3.133913 3.541594 3.139338 1.473852 0.000000 5.376078 1.278834 1.392567 3.923003 2.549984 0.000000 4.450831 2.378913 2.508498 2.525810 1.366242 1.498126 0.000000 1.836091 6.039852 5.494251 1.422673 2.529999 5.077201 3.790001 0.000000 4.130831 5.098391 5.474446 1.427894 2.540438 4.516336 3.052948 2.418463 0.000000 4.589005 3.703735 1.472056 4.491281 3.181767 2.546504 3.016360 5.081591 5.580938 0.000000 6.584337 2.783013 1.473798 6.005913 4.533594 2.463902 3.849296 6.884219 6.850552 2.495641 0.000000 2.771393 7.258503 6.870945 2.488318 3.835806 6.370220 4.998958 1.406568 2.821814 6.449106 8.273379 0.000000 4.632147 6.482607 6.850252 2.477641 3.834199 5.922515 4.452356 2.796963 1.407038 6.848680 8.241428 2.445243 0.000000 4.097444 7.447410 7.459080 2.871421 4.345206 6.726906 5.265111 2.429858 2.446220 7.225565 8.876494 1.412510 1.415458 0.000000 2.644146 3.877133 2.933902 2.183025 1.096795 2.790276 2.126506 2.723577 3.468430 2.761310 4.225499 4.121400 4.646058 4.910989 0.000000 5.178182 2.611251 3.358416 2.801225 2.148711 2.168796 1.096911 4.184962 2.794246 3.928980 4.597732 5.194945 4.135797 5.172478 3.110722 0.000000 5.003095 4.467130 5.261479 2.175793 2.752148 4.113953 2.755808 3.413871 1.094990 5.617739 6.555696 3.916350 2.167575 3.435198 3.797565 2.174835 0.000000 4.108090 4.354862 2.147039 4.606740 3.372630 3.215734 3.582627 4.950320 5.859206 1.108137 2.928499 6.325231 7.062265 7.265948 2.611197 4.610969 6.045904 0.000000 4.039915 3.930886 2.126483 3.758089 2.637455 2.682151 2.599977 4.334258 4.812320 1.099313 3.416888 5.641423 6.014371 6.369893 2.455396 3.406080 4.927504 1.793373 0.000000 5.462942 4.323146 2.111892 5.484906 4.224416 3.309079 3.929216 6.038732 6.527213 1.106711 2.635321 7.370471 7.775384 8.149091 3.851838 4.718141 6.526168 1.791123 1.789113 0.000000 7.185808 2.277408 2.099712 6.274597 4.830694 2.496186 3.984254 7.286036 6.952808 3.417163 1.100300 8.642372 8.356862 9.117485 4.663387 4.584673 6.516546 3.866306 4.208566 3.665123 0.000000 6.522284 3.628473 2.127328 6.362105 4.905665 3.231105 4.489153 7.073321 7.347717 2.764403 1.106582 8.477515 8.707050 9.212275 4.361768 5.368405 7.170614 2.770879 3.813277 2.913718 1.804661 0.000000 7.254473 3.448160 2.134760 6.712277 5.265638 3.159536 4.496171 7.583624 7.528026 2.795085 1.107539 8.961752 8.910604 9.557161 5.017274 5.134980 7.208934 3.390061 3.684291 2.483524 1.797351 1.798452 0.000000 2.866806 8.195057 7.613841 3.468899 4.700665 7.247587 5.936150 2.170953 3.915285 7.050716 8.989934 1.093597 3.443530 2.186026 4.801429 6.215315 5.009790 6.801930 6.268722 7.931798 9.430897 9.099385 9.668970 0.000000 5.727012 6.954487 7.594862 3.463190 4.709269 6.550751 5.116592 3.891824 2.170228 7.706703 8.951821 3.438435 1.094926 2.180427 5.599295 4.601042 2.491299 8.002211 6.872900 8.607916 8.974892 9.490613 9.599981 4.352564 0.000000 4.944612 8.501122 8.551855 3.966226 5.439984 7.809691 6.341405 3.422424 3.441424 8.292207 9.971181 2.173540 2.186825 1.094816 5.985540 6.191153 4.342821 8.315982 7.416373 9.197609 10.206003 10.301549 10.645924 2.516273 2.521809 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:10,11,13,14,9,12,5,7,4,8,6,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s5s6;s1s4;s4;s3;s3;s8;s9;s12s13;s5;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0713829 0.3074664 0.2454761 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= 5691 LenP2D= 18769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.75D-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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1015.29187472999 -1014.49484075625 0.797033973736 -1015.21335290819 -0.718512151936 -1015.51820416157 -0.304851253388 -1015.54777168582 -0.029567524243 -1015.56907159879 -0.021299912971 -1015.57051895667 -0.001447357881 -1015.57137896045 -0.000860003777 -1015.57164932120 -0.000270360752 -1015.57168700241 -0.000037681210 -1015.57169975851 -0.000012756101 -1015.57172523458 -0.000025476073 -1015.57172455215 0.000000682432 -1015.57172549256 -0.000000940411 -1015.57172552732 -0.000000034760 -1015.57172558733 -0.000000060008 -1015.57172559632 -0.000000008993 -1015.57172559641 -0.000000000090 -1015.57172559645 -0.000000000035 -1015.57172560 19 1.011465378812e+03 -4.200948564595e+03 1.266427180422e+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=113281467. 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= 5.90D+02 1.44D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 1.27D+02 1.76D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 7.00D-01 1.01D-01. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 4.39D-04 1.62D-03. 55 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 3.95D-08 1.66D-05. 7 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 4.03D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 9.74D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 376 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.744 -5.432 153.581 2.702 -2.327 69.093 405.732 23.735 333.589 6.579 -3.767 109.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1113.400S Sun Feb 4 16:23:31 2018 -100.71242 -18.72717 -14.03626 -9.99840 -9.97798 -9.94364 -9.93452 -9.92970 -9.92780 -9.92690 -9.92618 -9.92399 -9.92283 -9.92144 -9.19144 -7.01700 -7.00357 -7.00325 -0.93923 -0.85206 -0.82157 -0.76952 -0.74131 -0.69045 -0.67867 -0.65852 -0.63423 -0.59018 -0.55784 -0.53429 -0.49514 -0.47610 -0.45890 -0.43130 -0.42868 -0.42299 -0.41095 -0.40410 -0.39314 -0.37490 -0.36445 -0.36316 -0.35113 -0.34749 -0.33746 -0.32928 -0.32565 -0.31619 -0.29925 -0.28164 -0.27585 -0.23576 -0.22180 -0.20377 -0.19645 -0.09324 -0.05585 -0.02650 -0.02621 0.01473 0.07337 0.08611 0.09003 0.09044 0.10452 0.11169 0.12088 0.12437 0.13069 0.14081 0.15030 0.16380 0.16953 0.17626 0.18366 0.19541 0.20107 0.20836 0.21779 0.22897 0.23969 0.25164 0.25875 0.26721 0.27276 0.27898 0.28922 0.29550 0.31287 0.31866 0.32671 0.32911 0.33706 0.34684 0.35486 0.36651 0.36810 0.37587 0.37960 0.39328 0.39692 0.40013 0.40133 0.42257 0.44079 0.44431 0.46837 0.48194 0.49014 0.50409 0.51352 0.52274 0.54664 0.55306 0.58801 0.60545 0.61513 0.62061 0.66383 0.67546 0.68506 0.69787 0.72677 0.73798 0.74696 0.79485 0.82420 0.82933 0.86551 0.87720 0.89772 0.91733 0.92019 0.93716 0.96280 0.97060 1.00260 1.03017 1.04111 1.04851 1.08255 1.11167 1.12277 1.14117 1.15349 1.16111 1.21346 1.23673 1.25194 1.32427 1.36002 1.43669 1.44203 1.66962 5.87238 5.90359 5.92144 8.82752 22.25600 22.44814 22.50752 22.52350 22.55200 22.56276 22.58597 22.64190 22.66450 22.72805 22.76204 31.48023 41.55657 217.73273 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 -0.069743 -0.288378 -0.124574 0.553746 -0.237953 0.198062 -0.314895 -0.321029 -0.372358 -0.626977 -0.613050 -0.229063 -0.241964 -0.225592 0.252583 0.237662 0.242002 0.231096 0.261691 0.227960 0.282196 0.223437 0.224010 0.257537 0.235182 0.238411 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 -0.069743 -0.288378 -0.124574 0.553746 0.014631 0.198062 -0.077234 -0.321029 -0.130356 0.093769 0.116593 0.028475 -0.006782 0.012819 0.00000 6.84156243e-01 7.79044261e-01 6.57062051e-01 2.26743668e+02 -5.43185902e+00 1.53580591e+02 2.70159793e+00 -2.32681170e+00 6.90929022e+01 -8.1245 -4.9213 0.0017 0.0020 0.0024 4.4319 23.4131 55.1300 59.1546 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 23.2983 55.1266 59.1485 98.0380 122.1268 129.8015 152.7387 169.0926 204.5239 234.1041 253.3564 284.8869 326.2247 377.9162 387.1017 405.5301 445.7959 504.9404 532.2007 560.2709 628.1644 654.1269 685.0396 724.9858 753.5115 761.9898 843.3550 861.3837 880.0501 950.1385 982.8725 986.3460 993.0626 1014.0168 1041.0149 1051.0650 1094.4944 1118.1844 1141.7279 1170.7231 1179.4711 1222.0988 1239.5258 1268.4922 1281.0322 1312.0109 1371.4912 1387.0875 1411.0557 1426.9721 1437.9632 1459.9337 1469.6065 1472.6496 1488.2625 1498.7611 1554.2042 1565.5564 1601.8514 1636.5840 2962.2091 2969.2276 3034.5933 3043.3904 3119.6864 3121.2622 3126.2811 3135.9910 3138.3751 3150.2257 3164.2208 3177.9932 4.8480 5.0744 3.6367 2.9255 1.7100 1.7764 1.9300 3.2023 2.6859 3.7845 2.4127 4.1884 3.6743 8.6330 3.3603 3.5928 3.1843 3.9349 4.3085 6.7377 5.0675 5.8890 6.4752 3.4016 4.3568 1.3227 4.2801 1.4813 2.1342 1.3860 1.8662 1.5312 1.1973 6.4412 2.0368 1.3782 1.2277 1.8367 1.3897 1.2239 1.8406 1.8556 4.7764 1.4304 1.7985 1.3007 4.8123 2.9810 1.1847 2.3283 1.2465 2.3343 1.0861 1.0463 1.0521 1.3118 4.5179 5.7515 6.9052 6.1439 1.0380 1.0368 1.0998 1.1013 1.0973 1.0956 1.0941 1.0857 1.0854 1.0902 1.0955 1.0997 0.0016 0.0091 0.0075 0.0166 0.0150 0.0176 0.0265 0.0539 0.0662 0.1222 0.0912 0.2003 0.2304 0.7264 0.2967 0.3481 0.3729 0.5911 0.7190 1.2461 1.1781 1.4846 1.7903 1.0534 1.4574 0.4525 1.7936 0.6476 0.9739 0.7372 1.0622 0.8777 0.6957 3.9022 1.3005 0.8971 0.8665 1.3531 1.0673 0.9884 1.5086 1.6328 4.3238 1.3561 1.7389 1.3192 5.3333 3.3792 1.3898 2.7933 1.5186 2.9314 1.3821 1.3369 1.3730 1.7362 6.4299 8.3056 10.4393 9.6955 5.3662 5.3856 5.9673 6.0101 6.2918 6.2889 6.3005 6.2910 6.2988 6.3743 6.4622 6.5439 5.8534 4.2766 0.5561 0.7638 3.3784 1.0594 1.9069 2.1929 0.3730 0.5311 2.8269 8.3059 4.6177 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