Gaussian 09 GINC-KIMIK2023 CBGUSER 000228594 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.59089999999992 0 1 AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-456.inp" -scrdir="/scratch/" chk=000228594.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 000228594 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 6 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 13 8 16 5 5 6 7 9 11 17 12 18 10 14 10 19 20 13 21 13 22 15 23 16 24 25 1.7253 1.4139 1.3928 1.2158 1.4972 1.4023 1.4045 1.4854 1.397 1.0917 1.3966 1.0943 1.4444 1.3782 1.3422 1.0915 1.1024 1.3975 1.0898 1.3969 1.0901 1.4381 1.0741 1.3723 1.0736 1.068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 3 3 4 4 4 11 4 4 12 2 2 10 5 5 10 8 8 9 6 6 13 7 7 13 1 1 11 8 8 15 14 14 16 2 2 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 6 7 7 4 9 9 11 17 17 12 18 18 10 14 14 10 19 19 9 20 20 13 21 21 13 22 22 11 12 12 15 23 23 16 24 24 15 25 25 105.7471 121.6313 118.2314 120.12 121.0273 122.1258 116.8401 120.1709 120.344 119.4822 120.2951 119.4187 120.285 116.4887 109.6754 133.8359 120.9274 117.1188 121.9402 124.1782 114.9167 120.9051 118.6588 120.7087 120.6325 118.5154 120.7328 120.7508 118.8477 118.9213 122.2308 107.027 127.6201 125.3529 106.7778 125.2862 127.9359 110.7726 113.184 136.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 16 16 8 8 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 17 17 4 4 18 18 2 2 14 14 2 2 10 10 5 5 19 19 6 6 21 21 7 7 22 22 8 8 23 23 14 14 24 24 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 8 8 16 16 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 10 14 15 25 3 9 3 9 11 17 11 17 12 18 12 18 10 19 10 19 13 21 13 21 13 22 13 22 9 20 9 20 15 23 15 23 8 20 8 20 1 12 1 12 1 11 1 11 16 24 16 24 2 25 2 25 179.9161 -0.0287 0.0095 -179.9644 -147.5394 33.3927 30.9498 -148.1181 179.1452 -0.2323 0.6841 -178.6934 -179.6317 -0.0262 -1.1189 178.4867 16.4348 -162.2502 -164.5083 16.8067 0.1253 -179.8142 179.5082 -0.4313 0.7238 -179.6233 -178.8783 0.7746 -0.7873 179.2425 179.1407 -0.8295 0.0362 179.9574 -179.8954 0.0258 -179.7051 0.2635 -1.0843 178.8842 179.6202 -0.5241 -0.4403 179.4154 179.9551 0.0996 0.3023 -179.5533 -0.0296 179.9431 -179.9531 0.0196 0.0121 179.9776 -179.9596 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 5966 LenP2D= 19770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.23D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00904 0.01499 0.01721 0.01815 0.01921 0.01942 0.01979 0.02051 0.02078 0.02107 0.02120 0.02127 0.02128 0.02131 0.02144 0.02195 0.02247 0.02315 0.02851 0.04651 0.05099 0.12473 0.14161 0.15997 0.16000 0.16001 0.16008 0.16059 0.16095 0.16234 0.20194 0.21962 0.22100 0.22262 0.22410 0.23679 0.24569 0.24899 0.24999 0.25149 0.28329 0.29976 0.31647 0.33336 0.33475 0.34341 0.34571 0.34745 0.34821 0.34860 0.36752 0.36926 0.37465 0.37704 0.38570 0.39726 0.41377 0.41837 0.42501 0.44875 0.45399 0.45905 0.46749 0.47612 0.48389 0.51628 0.57288 0.87410 RFO step: Lambda=-1.57500490D-08. 1 2 0.00018962 0.00000003 0.00000004 0.00000003 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 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 3.44076 2.68822 2.64639 2.41664 2.84651 2.68635 2.68756 2.79773 2.66704 2.06681 2.65915 2.06879 2.71165 2.64434 2.59699 2.06606 2.07565 2.66142 2.06671 2.66576 2.06657 2.71980 2.05710 2.62436 2.05572 2.05358 1.86238 2.16145 2.05134 2.07040 2.08698 2.11196 2.08425 2.11021 2.11284 2.06013 2.11609 2.05672 2.11038 2.08013 1.89389 2.30917 2.09679 2.10135 2.08504 2.20222 2.03106 2.04991 2.07273 2.10893 2.10153 2.06912 2.11237 2.10170 2.07743 2.07793 2.12782 1.88021 2.18747 2.21550 1.86268 2.21822 2.20229 1.92562 2.01964 2.33792 -3.14120 -0.00020 0.00021 -3.14151 -3.13275 0.00879 0.00727 -3.13437 3.14004 -0.00053 0.00004 -3.14054 -3.14060 0.00032 -0.00050 3.14043 0.00359 -3.13677 -3.13796 0.00487 0.00031 -3.14133 3.14092 -0.00073 0.00059 -3.14122 -3.14031 0.00106 -0.00066 3.14060 -3.14149 -0.00023 0.00012 -3.14145 3.14101 -0.00056 -3.14159 0.00034 -0.00122 3.14071 3.14122 -0.00022 -0.00032 3.14143 3.14152 -0.00023 0.00015 3.14158 0.00001 -3.14159 3.14158 -0.00003 -0.00014 -3.14158 3.14146 0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00001 0.00005 -0.00006 -0.00001 -0.00002 -0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00006 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00005 -0.00008 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00006 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00058 0.00057 0.00057 0.00057 0.00001 0.00005 0.00002 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00007 0.00004 0.00006 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00004 -0.00003 -0.00003 0.00006 0.00000 -0.00004 0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00005 0.00002 0.00001 -0.00003 -0.00006 0.00003 0.00002 -0.00003 -0.00002 0.00005 -0.00005 -0.00002 0.00007 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00005 0.00025 0.00039 -0.00037 -0.00018 -0.00040 -0.00027 -0.00041 -0.00029 -0.00010 -0.00010 -0.00009 -0.00008 0.00008 0.00000 0.00007 -0.00002 0.00000 0.00001 -0.00012 -0.00012 0.00005 0.00002 0.00005 0.00002 -0.00002 -0.00004 0.00007 0.00004 0.00005 0.00013 -0.00013 -0.00005 -0.00026 -0.00013 -0.00010 0.00004 0.00010 0.00001 0.00009 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00005 0.00001 0.00003 0.00005 -0.00010 -0.00008 0.00022 -0.00003 0.00019 -0.00005 0.00017 -0.00001 -0.00001 0.00006 -0.00006 0.00003 -0.00005 -0.00003 -0.00002 0.00000 0.00004 0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00011 0.00006 0.00005 -0.00004 -0.00001 0.00005 0.00000 -0.00007 0.00007 -0.00002 0.00005 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00007 0.00006 0.00005 0.00006 -0.00011 -0.00009 0.00006 0.00003 -0.00007 0.00000 0.00007 -0.00008 -0.00005 0.00013 -0.00001 -0.00005 0.00006 0.00002 0.00003 -0.00005 -0.00002 -0.00002 0.00004 0.00025 0.00040 -0.00040 -0.00020 0.00018 0.00030 0.00016 0.00028 -0.00009 -0.00005 -0.00007 -0.00003 0.00007 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00013 -0.00013 0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00008 0.00008 0.00011 0.00017 -0.00008 -0.00002 -0.00025 -0.00011 -0.00008 0.00007 0.00006 0.00001 0.00006 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00014 -0.00009 0.00025 -0.00001 0.00020 -0.00006 3.44093 2.68821 2.64638 2.41669 2.84645 2.68639 2.68750 2.79770 2.66702 2.06681 2.65919 2.06880 2.71159 2.64434 2.59698 2.06607 2.07567 2.66142 2.06670 2.66570 2.06655 2.71980 2.05709 2.62436 2.05571 2.05357 1.86239 2.16134 2.05139 2.07045 2.08694 2.11194 2.08430 2.11021 2.11278 2.06020 2.11607 2.05677 2.11034 2.08015 1.89388 2.30915 2.09680 2.10128 2.08511 2.20227 2.03112 2.04980 2.07264 2.10899 2.10156 2.06905 2.11237 2.10177 2.07734 2.07789 2.12796 1.88020 2.18743 2.21555 1.86269 2.21825 2.20224 1.92560 2.01962 2.33796 -3.14095 0.00020 -0.00019 3.14148 -3.13257 0.00910 0.00743 -3.13409 3.13995 -0.00058 -0.00003 -3.14057 -3.14053 0.00030 -0.00045 3.14038 0.00358 -3.13678 -3.13808 0.00474 0.00036 -3.14131 3.14092 -0.00074 0.00058 -3.14124 -3.14023 0.00114 -0.00054 3.14077 -3.14157 -0.00025 -0.00014 -3.14156 3.14093 -0.00049 -3.14153 0.00034 -0.00116 3.14072 3.14119 -0.00022 -0.00033 3.14144 3.14153 -0.00024 0.00016 3.14157 0.00002 -3.14154 3.14144 -0.00012 0.00011 -3.14159 -3.14152 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.000782 0.000190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.390695e-08 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 6 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 13 8 16 5 5 6 7 9 11 17 12 18 10 14 10 19 20 13 21 13 22 15 23 16 24 25 1.8208 1.4225 1.4004 1.2788 1.5063 1.4216 1.4222 1.4805 1.4113 1.0937 1.4072 1.0948 1.4349 1.3993 1.3743 1.0933 1.0984 1.4084 1.0937 1.4107 1.0936 1.4393 1.0886 1.3887 1.0878 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 3 3 4 4 4 11 4 4 12 2 2 10 5 5 10 8 8 9 6 6 13 7 7 13 1 1 11 8 8 15 14 14 16 2 2 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 6 7 7 4 9 9 11 17 17 12 18 18 10 14 14 10 19 19 9 20 20 13 21 21 13 22 22 11 12 12 15 23 23 16 24 24 15 25 25 106.7063 123.8418 117.5329 118.6252 119.575 121.0062 119.4188 120.9063 121.0571 118.0366 121.2429 117.8413 120.9158 119.1826 108.5119 132.3055 120.1372 120.3985 119.4643 126.1778 116.3711 117.4511 118.7585 120.8328 120.4087 118.5517 121.03 120.4183 119.0278 119.0569 121.9153 107.7284 125.333 126.9386 106.7237 127.0944 126.182 110.3297 115.717 133.9532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 16 16 8 8 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 17 17 4 4 18 18 2 2 14 14 2 2 10 10 5 5 19 19 6 6 21 21 7 7 22 22 8 8 23 23 14 14 24 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 8 8 16 16 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 10 14 15 25 3 9 3 9 11 17 11 17 12 18 12 18 10 19 10 19 13 21 13 21 13 22 13 22 9 20 9 20 15 23 15 23 8 20 8 20 1 12 1 12 1 11 1 11 16 24 16 24 2 25 2 -179.9775 -0.0115 0.0122 180.0049 -179.4934 0.5038 0.4167 -179.5861 179.9112 -0.0305 0.002 -179.9397 -179.9434 0.0182 -0.0285 179.9331 0.2055 -179.7238 -179.7917 0.279 0.0179 -179.9852 179.9613 -0.0417 0.0338 -179.9786 -179.9266 0.061 -0.0376 179.9434 -179.994 -0.0131 0.0067 -179.9917 179.9666 -0.0318 -180.0 0.0193 -0.0701 179.9492 179.9784 -0.0124 -0.0186 179.9906 179.9961 -0.0131 0.0084 179.9992 0.0007 -179.9998 179.9991 -0.0015 -0.0081 -179.999 -180.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.59089999999992 AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.890941 0.000000 6.680543 5.070046 0.000000 4.497319 5.171394 2.365640 0.000000 5.993975 4.318734 1.215773 1.497213 0.000000 3.987563 5.108663 3.575760 1.402343 2.531895 0.000000 3.986350 6.434568 2.860029 1.404511 2.490730 2.432275 0.000000 9.142991 1.413856 4.280428 4.991814 3.821793 5.221339 6.207899 0.000000 6.821646 2.833324 2.367545 2.540937 1.485414 2.994852 3.754321 2.462950 0.000000 8.126335 2.430424 2.841510 3.768906 2.461197 4.242550 4.920910 1.444394 1.342243 0.000000 2.693698 6.321582 4.749330 2.426409 3.809589 1.397023 2.809309 6.565677 4.364591 5.632635 0.000000 2.694233 7.438190 4.235510 2.429435 3.783183 2.812853 1.396600 7.377984 4.919330 6.162483 2.446737 0.000000 1.725266 7.364345 4.986366 2.772067 4.268759 2.403583 2.400945 7.504854 5.136977 6.432771 1.397471 1.396901 0.000000 10.505082 2.282655 5.326560 6.309033 5.057022 6.560688 7.498511 1.378187 3.790776 2.596747 7.910277 8.707441 8.861719 0.000000 11.103848 2.275752 6.523825 7.173196 6.076332 7.224972 8.414827 2.264574 4.669261 3.698628 8.492571 9.529457 9.538768 1.438109 0.000000 10.186978 1.392822 6.355980 6.562163 5.680525 6.444369 7.826173 2.237815 4.198770 3.587318 7.615660 8.820021 8.703024 2.256286 1.372330 0.000000 4.848630 4.367642 3.878707 2.169132 2.759195 1.091680 3.423517 4.584619 2.710248 3.811996 2.155135 3.904482 3.394249 5.884334 6.445166 5.638355 0.000000 4.859258 6.791494 2.597579 2.163323 2.675387 3.419266 1.094288 6.393454 4.042885 5.041941 3.903387 2.165500 3.399817 7.604556 8.624536 8.164099 4.321630 0.000000 6.493694 2.532015 3.289887 2.704382 2.208144 2.753757 3.949215 2.744350 1.091486 2.131447 4.004918 4.907300 4.902581 4.120123 4.688198 3.914318 2.341533 4.431420 0.000000 8.613321 3.402909 2.583346 4.146031 2.691989 4.825692 5.145733 2.154815 2.129997 1.102399 6.214628 6.468445 6.894981 2.863402 4.198209 4.392470 4.511830 5.084007 3.111932 0.000000 2.843611 6.621173 5.695454 3.418572 4.695691 2.166654 3.899049 7.021898 5.032630 6.246963 1.089821 3.430699 2.166253 8.336287 8.782189 7.824015 2.490884 4.993111 4.535846 6.907162 0.000000 2.846934 8.424936 4.925915 3.421724 4.656669 3.902865 2.166721 8.325154 5.866648 7.074921 3.431825 1.090055 2.167183 9.637717 10.494421 9.807265 4.994476 2.505554 5.897213 7.306241 4.326415 0.000000 11.128402 3.325768 5.474521 6.796154 5.434968 7.180934 7.915856 2.204587 4.357499 3.040218 8.561654 9.190022 9.448970 1.074070 2.238138 3.290337 6.564480 7.908931 4.883991 2.902935 9.049401 10.078841 0.000000 12.163633 3.316726 7.510503 8.240040 7.119337 8.284342 9.478049 3.297709 5.730257 4.708207 9.544670 10.601542 10.606559 2.237079 1.073595 2.201690 7.481777 9.664261 5.759964 5.097947 9.803885 11.563919 2.679752 0.000000 10.324748 2.061999 7.126996 7.043857 6.336018 6.770301 8.301600 3.211591 4.856857 4.460636 7.819497 9.181887 8.944745 3.319844 2.265852 1.068008 5.937755 8.724020 4.357343 5.352362 7.913242 10.175492 4.339312 2.803159 0.000000 1.3551759 0.1612986 0.1462811 -9.97129 -9.96979 -9.93255 -9.92605 -9.92520 -9.92398 -9.92359 -9.92234 -9.92003 -9.91958 -9.90950 -9.19335 -7.01858 -7.00539 -7.00461 -1.03840 -0.97493 -0.83780 -0.78280 -0.75827 -0.75058 -0.70255 -0.69586 -0.67731 -0.60426 -0.57323 -0.56674 -0.55726 -0.52099 -0.50562 -0.48211 -0.46406 -0.44107 -0.43076 -0.42036 -0.41454 -0.40393 -0.39701 -0.39028 -0.38103 -0.37574 -0.36748 -0.35657 -0.34868 -0.34083 -0.33182 -0.32268 -0.30152 -0.28563 -0.27664 -0.26847 -0.24781 -0.22713 -0.21117 -0.20227 -0.11018 -0.06113 -0.05362 -0.02022 0.01332 0.01831 0.04792 0.06705 0.09322 0.09877 0.10082 0.10803 0.11611 0.12256 0.13780 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71218 -18.84303 -18.74879 -9.98273 -9.97584 -9.97129 -9.96979 -9.93255 -9.92605 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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11.6831 -5.0948 -6.5883 -4.0799 -2.9781 1.4294 -267.7360 3.1614 2.7228 -57.9111 -29.6761 -6.4473 -29.5785 -11.4155 -0.4257 21.8460 -7302.5752 -987.4559 -187.2776 -405.3718 -108.5824 -216.8826 -14.1915 -21.6080 -17.1290 -1353.4105 -1402.0386 -183.4506 -18.7378 1.0545 -65.9049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.370586 0.000000 6.823327 5.159143 0.000000 4.639902 5.368570 2.409539 0.000000 6.144409 4.421485 1.278828 1.506309 0.000000 4.102580 5.294022 3.719862 1.421557 2.583560 0.000000 4.098992 6.735531 2.798889 1.422193 2.504428 2.445525 0.000000 9.476441 1.422545 4.263173 5.083635 3.838743 5.389663 6.320449 0.000000 7.039000 2.942780 2.403719 2.579075 1.480497 3.027160 3.855329 2.505151 0.000000 8.388062 2.464410 2.830753 3.837065 2.474573 4.401147 4.978487 1.434943 1.374267 0.000000 2.790570 6.589572 4.873907 2.464490 3.869613 1.411338 2.828060 6.780547 4.438383 5.812212 0.000000 2.792864 7.801741 4.205982 2.465504 3.815572 2.833433 1.407162 7.544848 5.042534 6.261890 2.464564 0.000000 1.820772 7.715725 5.042962 2.819131 4.323871 2.426517 2.422306 7.718429 5.251956 6.587518 1.408364 1.410661 0.000000 10.857444 2.290366 5.265737 6.400394 5.066763 6.780559 7.570821 1.399323 3.842009 2.592335 8.175814 8.844558 9.086798 0.000000 11.569294 2.289348 6.513002 7.326248 6.128815 7.468443 8.599316 2.292617 4.755079 3.711398 8.809989 9.791712 9.861982 1.439255 0.000000 10.719820 1.400409 6.422111 6.767997 5.779420 6.666447 8.129269 2.264979 4.310474 3.619934 7.931185 9.201926 9.092197 2.269448 1.388749 0.000000 4.944436 4.452226 4.105767 2.195726 2.842077 1.093709 3.448058 4.777549 2.708714 4.029167 2.153871 3.926861 3.408183 6.175174 6.699459 5.780483 0.000000 4.974688 7.073212 2.413180 2.162267 2.655353 3.427183 1.094758 6.444930 4.130493 5.030333 3.922531 2.182098 3.425645 7.581455 8.736001 8.434744 4.342961 0.000000 6.791608 2.634341 3.377488 2.798061 2.241718 2.690604 4.207367 2.766789 1.093311 2.135893 4.045005 5.185940 5.095834 4.165627 4.778011 4.028587 2.012690 4.720789 0.000000 8.779241 3.435284 2.461637 4.140060 2.641673 4.989437 5.044008 2.160018 2.118199 1.098384 6.374001 6.414658 6.958647 2.865138 4.209347 4.423860 4.816150 4.855037 3.092000 0.000000 2.918476 6.865067 5.853516 3.458526 4.763712 2.184073 3.921662 7.263637 5.094865 6.455965 1.093658 3.451654 2.176887 8.661081 9.140396 8.134398 2.486096 5.016181 4.498211 7.135578 0.000000 2.921555 8.826893 4.854660 3.460012 4.686537 3.926957 2.182323 8.490309 6.005667 7.159964 3.451290 1.093581 2.178995 9.752213 10.759935 10.226880 5.020280 2.533352 6.230526 7.200049 4.348297 0.000000 11.387639 3.340242 5.315305 6.812383 5.377141 7.381163 7.854130 2.214719 4.361205 2.999713 8.791662 9.192500 9.584931 1.088570 2.267052 3.325015 6.896225 7.712706 4.892835 2.857777 9.371180 10.027350 0.000000 12.654327 3.337544 7.503725 8.406188 7.184167 8.554434 9.666101 3.346687 5.831117 4.739914 9.891274 10.871583 10.949696 2.267919 1.087838 2.212633 7.773418 9.770082 5.863893 5.131207 10.202015 11.832299 2.749550 0.000000 10.983055 2.112537 7.271370 7.335392 6.505792 7.035420 8.735850 3.268856 5.025850 4.537353 8.200480 9.707545 9.448849 3.347792 2.281336 1.086708 6.057059 9.145173 4.538857 5.421328 8.261040 10.764258 4.386633 2.786852 0.000000 1.4847529 0.1504551 0.1366122 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 5915 LenP2D= 19519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.67D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1110.05291900980 -1109.82055490139 0.232364108406 -1110.00285080778 -0.182295906382 -1110.11790092181 -0.115050114030 -1110.30419483614 -0.186293914338 -1110.30958978892 -0.005394952779 -1110.31279117166 -0.003201382738 -1110.31342836909 -0.000637197434 -1110.31346827263 -0.000039903539 -1110.31347421589 -0.000005943255 -1110.31348496265 -0.000010746765 -1110.31348408356 0.000000879099 -1110.31348533946 -0.000001255907 -1110.31348535885 -0.000000019385 -1110.31348538842 -0.000000029577 -1110.31348539012 -0.000000001700 -1110.31348539024 -0.000000000111 -1110.31348539024 -0.000000000005 -1110.31348539026 -0.000000000018 -1110.31348539 19 1.106738813359e+03 -4.643067692687e+03 1.409030712382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40596069e+00 8.38239633e-01 1.37819712e-02 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.040107299 0.021056090 0.000142178 -0.000849271 -0.002147336 0.000635778 -0.001971224 -0.082938047 0.004617232 -0.008587007 -0.005785132 -0.002415662 -0.000926797 0.071191649 -0.004442910 -0.005860516 0.006775367 0.001467246 0.002793364 -0.009040512 -0.002888357 0.023600018 -0.005361813 -0.000958897 0.027108379 0.009224051 -0.003063316 -0.034145337 -0.010979554 0.005791667 -0.002683301 0.005946883 0.004206727 0.001880660 -0.007705966 -0.003510615 -0.018902042 -0.008697138 0.000397020 -0.009034543 0.005195750 -0.000512165 -0.002820680 -0.007359322 0.002397975 0.005106176 0.005774285 -0.002227346 -0.001868010 0.001016882 0.000877066 -0.001184758 -0.000245538 0.000228536 -0.002876715 0.002795874 0.000857719 0.004231371 0.002385842 -0.001224630 0.001234897 0.002383520 0.001175197 0.002554611 -0.000237701 -0.001028593 -0.001172656 -0.009804289 0.003064784 -0.010005227 0.003303875 -0.000114739 -0.005728692 0.013252281 -0.003471894 0.082938047 0.015660081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.32881782259 -1110.32884572339 -0.000027900802 -1110.32884574731 -0.000000023922 -1110.32884579095 -0.000000043642 -1110.32884586009 -0.000000069138 -1110.32884586419 -0.000000004094 -1110.32884586436 -0.000000000170 -1110.32884586437 -0.000000000015 -1110.32884586441 -0.000000000035 -1110.32884586 9 1.105882188037e+03 -4.606744354736e+03 1.391388397021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710815 -18.847417 -18.745734 -9.987332 -9.982007 -9.979900 -9.979302 -9.936825 -9.933098 -9.932195 -9.932016 -9.931067 -9.930527 -9.929128 -9.922992 -9.917767 -9.189833 -7.015538 -7.002013 -7.001427 -1.035701 -0.938715 -0.819344 -0.771901 -0.757573 -0.747989 -0.701825 -0.695842 -0.678180 -0.608105 -0.572916 -0.566206 -0.558017 -0.520757 -0.503967 -0.483128 -0.466427 -0.437101 -0.430614 -0.420929 -0.414064 -0.400098 -0.395887 -0.385785 -0.379578 -0.372491 -0.371384 -0.347611 -0.346187 -0.338299 -0.332993 -0.317933 -0.295589 -0.281949 -0.275539 -0.269991 -0.248776 -0.229745 -0.210018 -0.204494 -0.121242 -0.070429 -0.057080 -0.024346 -0.020320 0.008338 0.042247 0.055352 0.082928 0.098132 0.101224 0.101239 0.111019 0.118004 0.130200 0.137822 0.142976 0.154116 0.158796 0.172091 0.190403 0.200434 0.208718 0.225180 0.238090 0.243110 0.246006 0.258014 0.266175 0.271702 0.282964 0.295202 0.296823 0.299456 0.303083 0.310847 0.324210 0.324810 0.332995 0.339466 0.344142 0.344971 0.364306 0.366724 0.368329 0.380091 0.384507 0.391382 0.392508 0.396348 0.402343 0.403690 0.406293 0.412102 0.431863 0.459078 0.466811 0.478508 0.497522 0.502507 0.513967 0.524094 0.545835 0.567809 0.577295 0.595605 0.606572 0.623543 0.626739 0.637372 0.663103 0.680384 0.694274 0.718747 0.724960 0.767410 0.775368 0.780302 0.783068 0.808657 0.848211 0.853212 0.874225 0.903709 0.928761 0.936118 0.952363 0.963532 0.982156 1.013071 1.040656 1.060696 1.076688 1.101505 1.123570 1.145011 1.177664 1.191534 1.225632 1.302715 1.345101 1.371718 1.417245 1.479156 1.673769 1.701313 5.867054 5.899340 5.902082 8.802568 22.240805 22.386095 22.414053 22.472458 22.516895 22.552467 22.566980 22.607621 22.676517 22.687556 22.697368 22.751219 22.765160 41.484774 41.553385 217.704675 137.016879 29.115858 29.117501 15.955887 15.955159 15.956501 15.956550 15.953752 15.954816 15.954316 15.955462 15.954474 15.953729 15.954506 15.954269 15.953466 21.398086 20.479107 20.497377 20.497699 2.487156 2.584436 1.906381 2.244598 1.796330 1.680356 1.691536 1.869353 1.866809 1.720290 1.558919 1.605855 1.666970 1.516719 1.293798 1.286411 1.491061 1.505609 1.639503 1.368160 1.510194 1.455483 1.267568 1.367465 1.847444 1.121603 1.629441 1.812066 1.363540 1.905939 1.886704 1.661592 1.628918 1.623590 2.377305 1.485228 1.149458 1.766968 1.410745 2.354198 1.697945 1.622316 1.425372 1.713190 2.668078 1.721002 1.653670 2.065638 1.240044 1.189528 1.530201 1.876231 1.365420 1.322099 1.734882 1.400540 1.310054 1.460068 1.396021 1.396902 1.062754 1.067500 1.543567 1.676803 1.521708 1.567206 1.250445 1.269870 1.138041 1.616549 1.312653 1.554739 1.700652 1.452460 2.091993 1.329998 2.010038 1.362927 1.247713 1.645484 1.713119 1.487559 1.801906 1.890420 1.447306 1.813630 1.742180 1.504110 2.138005 2.110263 1.772170 1.503230 2.132185 2.438395 2.290813 1.533227 2.331859 1.498393 2.135002 1.534294 2.517584 2.677326 2.270237 2.512428 2.666895 2.557537 3.040042 2.667420 2.922059 2.448092 2.578830 3.223001 2.433859 2.687568 2.627184 2.634926 2.758703 2.686666 2.559195 2.564662 2.666244 2.817047 2.714193 2.701876 2.855899 2.767191 3.033663 2.908996 2.916282 2.995319 3.026225 2.888713 2.968348 3.295038 2.938436 2.984734 2.613684 2.685610 2.798721 2.732772 2.816170 2.875765 2.881400 2.917669 5.165482 5.357267 16.518962 16.514815 16.580955 34.861931 57.410255 57.402559 57.403595 57.412250 57.403839 57.407401 57.402343 57.395853 57.391878 57.393925 57.388083 57.396307 57.381531 105.845030 105.844393 561.923809 1.105882188037D+03 PT1673.800S 2017-12-14T10:05:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.003825 -0.237622 -0.193700 0.338116 0.049870 -0.365223 -0.371523 0.359546 -0.294703 -0.279242 -0.220618 -0.211415 -0.146998 -0.398821 -0.263081 -0.173000 0.260872 0.273693 0.273308 0.274875 0.258267 0.259939 0.273518 0.266216 0.271552 0.00000 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0.54583 0.56781 0.57729 0.59561 0.60657 0.62354 0.62674 0.63737 0.66310 0.68038 0.69427 0.71875 0.72496 0.76741 0.77537 0.78030 0.78307 0.80866 0.84821 0.85321 0.87422 0.90371 0.92876 0.93612 0.95236 0.96353 0.98216 1.01307 1.04066 1.06070 1.07669 1.10151 1.12357 1.14501 1.17766 1.19153 1.22563 1.30271 1.34510 1.37172 1.41725 1.47916 1.67377 1.70131 5.86705 5.89934 5.90208 8.80257 22.24081 22.38609 22.41405 22.47246 22.51690 22.55247 22.56698 22.60762 22.67652 22.68756 22.69737 22.75122 22.76516 41.48477 41.55339 217.70467 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 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22402 0.97465 1.01029 1.08901 0.92820 1.78511 1.80018 1.80220 0.22862 0.22744 0.22788 0.69943 0.89139 0.91061 0.62275 0.90641 0.97505 1.13240 0.85926 0.95877 0.89452 1.12846 1.07241 1.21565 0.28185 0.24614 0.45073 1.13254 0.85917 0.97404 0.86948 1.33843 1.04528 0.97955 0.47269 0.22072 0.36458 1.17438 0.81384 0.75466 0.46932 0.90987 0.91122 0.77853 -0.09722 -0.25651 0.22856 1.17458 0.81378 0.78664 0.36603 0.93359 0.85620 0.69218 0.03233 0.05120 0.18573 1.17440 0.81398 0.75429 0.56101 0.93375 0.92549 0.74681 0.11196 0.07021 0.23522 1.17441 0.81400 0.75645 0.56095 0.90949 0.96518 0.72805 0.02490 0.19459 0.21328 1.17444 0.81393 0.77425 0.34326 0.96848 0.71274 0.85807 -0.09810 -0.10739 0.21311 1.17435 0.81398 0.75286 0.53033 0.90604 0.93914 0.77581 0.01245 0.12049 0.26090 1.17439 0.81394 0.75859 0.54980 0.91940 0.96362 0.72579 0.01967 0.13870 0.20729 1.17437 0.81406 0.75148 0.52948 0.90019 0.94426 0.77507 -0.05261 0.16017 0.23059 1.17438 0.81406 0.75251 0.53639 0.94715 0.90187 0.76958 0.11804 -0.02206 0.22900 1.17454 0.81395 0.75515 0.64197 0.78319 0.92725 0.81209 -0.03434 -0.01670 0.24607 1.17435 0.81417 0.75310 0.54084 0.89392 0.94661 0.78383 0.04488 0.17365 0.25557 1.17437 0.81424 0.75561 0.48746 0.95109 0.87872 0.79856 0.16486 -0.03026 0.25706 1.17449 0.81413 0.77803 0.46313 0.72600 0.97756 0.82675 0.03897 0.13071 0.22941 0.51704 0.25402 0.50779 0.20602 0.51537 0.24650 0.50488 0.21361 0.51128 0.23129 0.51109 0.22932 0.50959 0.22410 0.50929 0.23055 0.50938 0.22462 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 Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.047063 -0.240190 -0.256462 0.313365 0.107737 -0.327103 -0.341278 0.347220 -0.286356 -0.271204 -0.227066 -0.220916 -0.103170 -0.380915 -0.251694 -0.159176 0.228939 0.286194 0.238124 0.281511 0.257428 0.259597 0.266316 0.260156 0.266006 0.00000 -1.62306802e+00 8.61855734e-01 8.69771415e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1254 2.1906 0.2211 4.6762 -81.7944 -96.1563 -104.2767 -5.2501 -0.5465 0.8239 12.2814 -2.0805 -10.2009 -5.2501 -0.5465 0.8239 -315.3353 4.4698 0.1052 -57.1070 -32.7890 -2.2186 -36.1666 -10.7972 3.7100 -1.6452 -7922.2786 -929.3859 -121.0533 -444.7679 -39.3778 -197.4028 -36.7343 -10.9030 -44.1486 -1399.9567 -1546.1400 -187.1305 15.0243 -6.9325 -54.9864 0 -1110.3288459 4.202E-9 1.631E-5 9.1309141,-1.546779,-7.584135,-3.9032942,-0.4063171,0.6125418 C01 [X(C13H9Cl1O2)] -1.623068 0.8618557 0.0869771 @ 0.000024500 0.000012184 0.000004481 -0.000018621 -0.000004176 -0.000021776 -0.000000395 -0.000015298 -0.000010948 0.000020540 -0.000032788 -0.000008294 0.000008481 0.000043715 0.000016458 0.000000507 0.000010540 0.000003813 -0.000032049 0.000009419 -0.000006731 0.000014424 -0.000005128 0.000012400 -0.000018818 -0.000023762 -0.000008752 -0.000004834 0.000018043 0.000004417 0.000006525 0.000027210 0.000008470 0.000044313 0.000022426 0.000002668 -0.000062489 -0.000051453 -0.000002702 -0.000003802 -0.000003200 -0.000009493 0.000002703 -0.000001832 -0.000003179 -0.000000629 0.000005578 0.000021140 -0.000005938 -0.000007066 0.000001037 0.000002786 -0.000004681 -0.000002901 0.000009862 0.000007224 0.000003026 0.000005338 -0.000004839 -0.000005456 0.000000101 -0.000005493 0.000005068 -0.000007694 -0.000001257 -0.000002154 0.000006860 0.000000164 -0.000003589 0.000003188 0.000004872 -0.000002155 0.000005140 -0.000000402 0.000005151 223.59089999999992 AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228594 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.59089999999992 0 1 AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1113.inp" -scrdir="/scratch/" chk=000228594-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 000228594 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000093 0.000026 0.025119 0.008207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.860056e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.1449000672 186 432 186 60 60 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 25 25 25 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 0 223.59089999999992 AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.370586 0.000000 6.823327 5.159143 0.000000 4.639902 5.368570 2.409539 0.000000 6.144408 4.421485 1.278829 1.506309 0.000000 4.102581 5.294021 3.719862 1.421558 2.583560 0.000000 4.098991 6.735531 2.798889 1.422193 2.504427 2.445525 0.000000 9.476442 1.422545 4.263174 5.083635 3.838743 5.389663 6.320449 0.000000 7.039000 2.942780 2.403719 2.579076 1.480496 3.027160 3.855328 2.505150 0.000000 8.388062 2.464410 2.830753 3.837065 2.474573 4.401147 4.978487 1.434943 1.374267 0.000000 2.790570 6.589572 4.873908 2.464490 3.869614 1.411338 2.828060 6.780547 4.438383 5.812212 0.000000 2.792864 7.801742 4.205982 2.465505 3.815573 2.833434 1.407162 7.544849 5.042535 6.261890 2.464565 0.000000 1.820771 7.715726 5.042962 2.819131 4.323871 2.426518 2.422306 7.718429 5.251957 6.587519 1.408365 1.410661 0.000000 10.857444 2.290366 5.265738 6.400394 5.066764 6.780559 7.570821 1.399323 3.842009 2.592335 8.175814 8.844559 9.086799 0.000000 11.569294 2.289348 6.513003 7.326248 6.128815 7.468442 8.599315 2.292617 4.755079 3.711397 8.809989 9.791712 9.861982 1.439255 0.000000 10.719820 1.400409 6.422111 6.767997 5.779420 6.666446 8.129268 2.264979 4.310474 3.619933 7.931185 9.201926 9.092197 2.269448 1.388749 0.000000 4.944435 4.452226 4.105768 2.195726 2.842077 1.093708 3.448058 4.777549 2.708715 4.029167 2.153871 3.926862 3.408183 6.175175 6.699459 5.780483 0.000000 4.974687 7.073213 2.413180 2.162267 2.655354 3.427184 1.094758 6.444931 4.130494 5.030334 3.922532 2.182097 3.425645 7.581456 8.736002 8.434744 4.342962 0.000000 6.791608 2.634341 3.377489 2.798061 2.241718 2.690604 4.207367 2.766788 1.093311 2.135893 4.045005 5.185940 5.095834 4.165627 4.778010 4.028587 2.012690 4.720789 0.000000 8.779240 3.435284 2.461637 4.140060 2.641673 4.989437 5.044008 2.160018 2.118199 1.098385 6.374001 6.414658 6.958648 2.865139 4.209347 4.423860 4.816151 4.855037 3.092000 0.000000 2.918476 6.865067 5.853516 3.458527 4.763712 2.184074 3.921662 7.263637 5.094866 6.455966 1.093658 3.451655 2.176887 8.661081 9.140395 8.134398 2.486096 5.016181 4.498212 7.135578 0.000000 2.921555 8.826893 4.854660 3.460012 4.686537 3.926957 2.182323 8.490309 6.005666 7.159964 3.451290 1.093580 2.178996 9.752213 10.759934 10.226879 5.020280 2.533351 6.230526 7.200048 4.348297 0.000000 11.387639 3.340242 5.315305 6.812383 5.377141 7.381163 7.854130 2.214718 4.361205 2.999713 8.791662 9.192500 9.584931 1.088570 2.267052 3.325015 6.896225 7.712706 4.892835 2.857777 9.371180 10.027350 0.000000 12.654327 3.337544 7.503724 8.406188 7.184166 8.554434 9.666100 3.346686 5.831116 4.739913 9.891274 10.871583 10.949696 2.267919 1.087838 2.212633 7.773418 9.770082 5.863892 5.131207 10.202014 11.832299 2.749550 0.000000 10.983055 2.112537 7.271370 7.335392 6.505792 7.035419 8.735849 3.268856 5.025850 4.537353 8.200480 9.707545 9.448849 3.347792 2.281335 1.086708 6.057059 9.145173 4.538856 5.421328 8.261040 10.764258 4.386633 2.786852 0.000000 C13H9ClO2 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 0 223.59089999999992 AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4847528 0.1504551 0.1366121 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= 7021 NPrTT= 35873 LenC2= 5915 LenP2D= 19519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.67D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1110.07758626514 -1109.26535767382 0.812228591324 -1110.01057206245 -0.745214388630 -1110.26929705577 -0.258724993327 -1110.30163538476 -0.032338328985 -1110.32424174442 -0.022606359663 -1110.32741126549 -0.003169521070 -1110.32825433055 -0.000843065061 -1110.32865830796 -0.000403977405 -1110.32869210061 -0.000033792650 -1110.32870448559 -0.000012384983 -1110.32883831898 -0.000133833389 -1110.32883711125 0.000001207732 -1110.32883858266 -0.000001471414 -1110.32883856908 0.000000013576 -1110.32883866403 -0.000000094949 -1110.32883866906 -0.000000005025 -1110.32883866919 -0.000000000136 -1110.32883866920 -0.000000000010 -1110.32883866923 -0.000000000025 -1110.32883867 20 1.105882364731e+03 -4.606744760860e+03 1.391388657393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509300. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 1.29D+03 2.89D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 2.18D+02 4.04D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 1.24D+00 1.60D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 1.15D-03 4.53D-03. 67 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 3.71D-07 5.86D-05. 15 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 3.38D-11 5.50D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 3.24D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.815 8.723 157.517 0.142 0.020 58.878 666.511 29.257 371.822 0.440 0.016 85.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1132.500S 2017-12-14T10:10:30.000+01:00 -100.71080 -18.84742 -18.74573 -9.98733 -9.98201 -9.97990 -9.97930 -9.93683 -9.93310 -9.93219 -9.93201 -9.93106 -9.93053 -9.92912 -9.92299 -9.91777 -9.18982 -7.01553 -7.00200 -7.00141 -1.03570 -0.93871 -0.81934 -0.77190 -0.75757 -0.74799 -0.70182 -0.69584 -0.67818 -0.60810 -0.57292 -0.56621 -0.55802 -0.52075 -0.50396 -0.48313 -0.46642 -0.43710 -0.43061 -0.42093 -0.41406 -0.40010 -0.39589 -0.38578 -0.37958 -0.37249 -0.37138 -0.34761 -0.34619 -0.33830 -0.33299 -0.31793 -0.29559 -0.28195 -0.27554 -0.26999 -0.24877 -0.22974 -0.21002 -0.20449 -0.12124 -0.07043 -0.05708 -0.02435 -0.02032 0.00834 0.04225 0.05536 0.08293 0.09813 0.10122 0.10123 0.11102 0.11801 0.13020 0.13783 0.14298 0.15411 0.15880 0.17210 0.19042 0.20043 0.20872 0.22518 0.23809 0.24312 0.24602 0.25803 0.26616 0.27171 0.28297 0.29521 0.29683 0.29944 0.30309 0.31083 0.32421 0.32483 0.33299 0.33947 0.34415 0.34495 0.36433 0.36672 0.36832 0.38010 0.38460 0.39139 0.39252 0.39636 0.40238 0.40368 0.40630 0.41210 0.43187 0.45905 0.46682 0.47852 0.49755 0.50251 0.51397 0.52411 0.54582 0.56782 0.57729 0.59561 0.60659 0.62357 0.62677 0.63739 0.66310 0.68041 0.69432 0.71875 0.72497 0.76742 0.77539 0.78028 0.78307 0.80867 0.84822 0.85323 0.87423 0.90371 0.92874 0.93611 0.95235 0.96352 0.98215 1.01309 1.04068 1.06070 1.07669 1.10152 1.12358 1.14501 1.17765 1.19155 1.22565 1.30268 1.34509 1.37171 1.41724 1.47915 1.67378 1.70132 5.86708 5.89933 5.90209 8.80259 22.24081 22.38610 22.41405 22.47246 22.51690 22.55247 22.56698 22.60762 22.67652 22.68756 22.69737 22.75122 22.76516 41.48477 41.55339 217.70469 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 Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.047034 -0.240223 -0.256463 0.313288 0.107691 -0.327109 -0.341183 0.347306 -0.286338 -0.271209 -0.227145 -0.220935 -0.103143 -0.380949 -0.251719 -0.159170 0.228958 0.286196 0.238130 0.281495 0.257447 0.259615 0.266326 0.260161 0.266009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O C C C C C C C C C C C C C -0.047034 -0.240223 -0.256463 0.313288 0.107691 -0.098151 -0.054988 0.347306 -0.048209 0.010286 0.030302 0.038680 -0.103143 -0.114623 0.008442 0.106839 0.00000 -1.58341243e+00 -9.36747878e-01 4.80710504e-04 3.59815006e+02 8.72326825e+00 1.57517235e+02 1.41830164e-01 1.96341007e-02 5.88777223e+01 -7.2845 -4.3191 -0.0028 -0.0026 -0.0024 3.9205 20.2566 34.5315 46.8889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1851 34.5025 46.8877 87.9333 98.9725 150.2336 168.4288 212.6098 251.1467 274.6817 309.4343 330.9100 381.4103 406.6772 474.5908 495.2980 520.6507 584.7069 622.4863 632.6878 661.0938 681.2693 731.5810 739.9297 744.0999 818.9460 827.1221 847.9801 852.0162 868.7806 876.0090 884.8074 891.8984 955.8533 991.2411 995.6469 997.3286 1020.4534 1027.2430 1056.9917 1072.3202 1110.3885 1134.1268 1181.1680 1188.0102 1224.4878 1257.4558 1278.5008 1294.0818 1325.0043 1368.5810 1374.4133 1396.6701 1464.5017 1475.6092 1512.2329 1543.3032 1580.8443 1593.5973 1647.0848 3121.9930 3153.3231 3155.3139 3168.2504 3174.4883 3178.9869 3221.8684 3236.6450 3267.1116 3.8657 5.1498 7.1646 9.0222 6.3558 7.3710 3.6576 8.2581 8.1123 5.4296 8.2565 3.1484 6.2445 2.8581 3.2963 7.1422 5.1037 2.9452 7.1551 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