Gaussian 09 GINC-KIMIK2025 CBGUSER 000244771 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.6128999999999 0 1 AuxInfo=1/0/N:17,15,16,10,11,8,9,3,12,13,4,5,7,14,6,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s10;s11;s15s16;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2544.inp" -scrdir="/scratch/" chk=000244771.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 000244771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 14 6 4 5 18 19 6 20 21 8 9 7 10 11 12 22 13 23 15 24 16 25 14 26 14 27 17 28 17 29 30 1.7272 1.2141 1.534 1.5028 1.1116 1.1117 1.5147 1.1102 1.1102 1.4045 1.4045 1.4971 1.4022 1.4054 1.3968 1.0896 1.3968 1.0895 1.3973 1.0896 1.3967 1.095 1.3965 1.0896 1.3965 1.0896 1.3995 1.0889 1.3983 1.0891 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 4 5 5 18 3 3 3 6 6 20 3 3 8 2 2 4 6 6 10 5 5 12 5 5 13 7 7 15 7 7 16 8 8 14 9 9 14 1 1 12 10 10 17 11 11 17 15 15 16 3 3 3 3 3 3 4 4 4 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 17 17 17 5 18 19 18 19 19 6 20 21 20 21 21 8 9 9 4 7 7 10 11 11 12 22 22 13 23 23 15 24 24 16 25 25 14 26 26 14 27 27 12 13 13 17 28 28 17 29 29 16 30 30 110.8192 109.7365 109.7314 111.1563 111.1609 104.0309 111.599 109.8629 109.8678 109.8024 109.8149 105.7262 120.1682 120.1683 119.6625 121.6259 120.8176 117.5565 123.0761 117.4718 119.4521 120.4664 119.9727 119.5606 120.4665 119.9728 119.5605 120.1006 120.786 119.1135 120.3806 119.0605 120.5589 118.6972 120.7009 120.6018 118.6971 120.701 120.6018 118.9949 118.9948 122.0103 120.172 119.9011 119.9269 119.8758 119.9661 120.1581 120.0189 119.9519 120.0292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 3 3 20 20 21 21 3 3 9 9 3 3 8 8 2 2 4 4 6 6 11 11 6 6 10 10 5 5 22 22 5 5 23 23 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 6 20 21 6 20 21 6 20 21 8 9 8 9 8 9 2 7 2 7 2 7 12 22 12 22 13 23 13 23 10 11 10 11 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 17 28 17 28 17 29 17 29 1 13 1 13 1 12 1 12 16 30 16 30 15 30 15 30 179.8769 57.8419 -58.0689 -56.986 -179.021 65.0682 56.7375 -65.2975 178.7917 -89.87 89.7746 147.8166 -32.5388 32.4401 -147.9154 -0.1399 179.8406 121.93 -58.0895 -122.2246 57.756 179.6554 -0.5278 0.009 179.8259 -179.6552 0.5276 -0.0088 -179.8261 -179.6379 0.3481 0.3814 -179.6327 179.9946 0.004 0.009 -179.9816 179.9996 -0.0074 -0.014 179.979 -0.0527 179.8474 -179.8703 0.0298 0.0523 -179.8478 179.8703 -0.0298 0.0011 -179.9973 179.9919 -0.0065 0.0088 -179.9956 -179.9841 0.0115 -179.9253 0.0992 0.1744 -179.801 179.9256 -0.099 -0.1742 179.8013 -0.0064 179.9968 179.992 -0.0048 0.0014 179.9982 -179.9942 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7463 LenP2D= 24334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.96D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00571 0.00665 0.00729 0.00805 0.01504 0.01658 0.02043 0.02046 0.02075 0.02077 0.02085 0.02089 0.02103 0.02104 0.02110 0.02111 0.02115 0.02123 0.02133 0.02133 0.02134 0.02138 0.03967 0.04187 0.05329 0.05608 0.09206 0.09555 0.12748 0.12899 0.15277 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16136 0.17028 0.21940 0.22000 0.22001 0.22020 0.22259 0.23411 0.23674 0.24911 0.24990 0.25000 0.25000 0.25183 0.27494 0.29167 0.31136 0.32345 0.32427 0.32476 0.32579 0.32609 0.33744 0.34268 0.34830 0.34853 0.34864 0.34865 0.34868 0.34919 0.34946 0.35006 0.41511 0.41660 0.41709 0.41746 0.45141 0.45168 0.45440 0.45824 0.45942 0.46093 0.46191 0.49150 0.89944 RFO step: Lambda=-2.15831229D-06. 1 2 3 0.00149093 0.00000218 0.00000000 0.00000090 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.45100 2.39463 2.92427 2.87357 2.08750 2.08745 2.89708 2.09580 2.09576 2.68186 2.68184 2.84345 2.68619 2.68748 2.67034 2.07273 2.67024 2.07275 2.66723 2.06939 2.66160 2.06953 2.66068 2.06759 2.66070 2.06756 2.67311 2.07014 2.67661 2.07012 2.07080 1.94776 1.89537 1.89605 1.93378 1.93443 1.85341 1.97137 1.92123 1.92136 1.90154 1.90114 1.84258 2.11159 2.11045 2.06083 2.10633 2.10477 2.07209 2.13937 2.06492 2.07889 2.11983 2.08747 2.07583 2.12001 2.08728 2.07584 2.10019 2.10279 2.08020 2.10347 2.05957 2.12015 2.07136 2.11033 2.10148 2.07123 2.11041 2.10153 2.08009 2.07998 2.12309 2.09637 2.09305 2.09376 2.09449 2.09462 2.09408 2.09296 2.09425 2.09597 -3.13530 1.01816 -1.00600 -0.99866 -3.12839 1.13064 1.00997 -1.11975 3.13927 -1.55934 1.55482 2.60940 -0.55963 0.55642 -2.61261 -0.00522 3.13494 2.13553 -1.00751 -2.14584 0.99431 3.11196 -0.04087 -0.00296 3.12740 -3.11207 0.04070 0.00286 -3.12755 -3.14019 0.00179 0.00284 -3.13836 -3.14117 0.00044 0.00003 -3.14155 3.14101 -0.00047 -0.00020 3.14150 -0.00012 3.13561 -3.13055 0.00518 0.00030 -3.13536 3.13079 -0.00487 0.00014 3.14156 -3.14147 -0.00005 0.00021 -3.14126 -3.14150 0.00022 3.13869 0.00346 0.00293 -3.13230 -3.13878 -0.00355 -0.00308 3.13214 -0.00014 3.14135 -3.14156 -0.00006 -0.00003 -3.14153 3.14144 -0.00006 0.00027 -0.00046 0.00010 -0.00008 0.00008 0.00008 -0.00015 0.00006 0.00004 -0.00011 -0.00010 -0.00022 0.00003 0.00002 0.00017 -0.00004 0.00016 -0.00004 -0.00007 -0.00001 -0.00010 0.00002 -0.00011 -0.00011 -0.00011 -0.00011 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 -0.00014 0.00009 0.00010 0.00005 0.00003 -0.00013 0.00001 -0.00006 -0.00006 0.00006 0.00007 -0.00003 -0.00012 -0.00013 0.00025 -0.00010 0.00010 0.00000 -0.00010 0.00013 -0.00003 -0.00011 0.00001 0.00011 -0.00011 0.00000 0.00011 0.00005 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00017 0.00007 0.00010 -0.00017 0.00007 0.00010 -0.00016 -0.00016 0.00032 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00006 0.00005 0.00003 -0.00002 0.00008 -0.00003 -0.00008 0.00003 -0.00002 0.00000 -0.00007 -0.00005 0.00004 0.00006 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 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 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00130 0.00051 -0.00002 0.00001 -0.00008 -0.00008 -0.00019 0.00000 0.00000 -0.00007 -0.00007 -0.00059 -0.00002 0.00000 0.00004 -0.00002 0.00004 -0.00002 -0.00008 -0.00004 -0.00012 -0.00004 -0.00029 -0.00011 -0.00029 -0.00011 -0.00012 -0.00003 -0.00008 -0.00003 -0.00004 -0.00018 -0.00013 -0.00012 0.00009 0.00007 0.00029 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00034 -0.00015 0.00049 -0.00018 0.00021 -0.00004 0.00008 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 0.00001 -0.00007 0.00005 -0.00002 -0.00020 0.00021 -0.00040 0.00018 0.00022 -0.00040 0.00018 0.00022 -0.00032 -0.00032 0.00063 0.00000 0.00003 -0.00003 0.00003 0.00005 -0.00008 0.00000 0.00001 -0.00001 0.00029 0.00029 0.00031 0.00019 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0.00032 0.00022 0.00059 -0.00006 -0.00008 -0.00006 -0.00008 0.00001 -0.00001 -0.00007 -0.00010 -0.00023 -0.00041 0.00012 -0.00006 0.00022 0.00040 -0.00015 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00004 0.00006 3.45275 2.39452 2.92465 2.87331 2.08770 2.08767 2.89648 2.09599 2.09591 2.68161 2.68163 2.84245 2.68629 2.68755 2.67074 2.07264 2.67062 2.07265 2.66705 2.06937 2.66133 2.06960 2.66033 2.06723 2.66036 2.06720 2.67303 2.07006 2.67662 2.07004 2.07071 1.94734 1.89598 1.89681 1.93417 1.93462 1.85184 1.97160 1.92066 1.92073 1.90233 1.90205 1.84181 2.11108 2.10991 2.06190 2.10574 2.10509 2.07236 2.13884 2.06557 2.07878 2.11940 2.08740 2.07633 2.11957 2.08720 2.07636 2.10042 2.10255 2.08022 2.10341 2.05964 2.12013 2.07042 2.11066 2.10209 2.07029 2.11074 2.10215 2.07923 2.07914 2.12479 2.09611 2.09323 2.09385 2.09454 2.09457 2.09408 2.09311 2.09426 2.09582 -3.13560 1.01710 -1.00543 -0.99832 -3.12881 1.13185 1.00918 -1.12130 3.13935 -1.56055 1.55445 2.60742 -0.56076 0.55602 -2.61216 -0.00711 3.13664 2.13364 -1.00581 -2.14773 0.99601 3.11301 -0.03949 -0.00271 3.12798 -3.11313 0.03935 0.00261 -3.12809 -3.13825 0.00377 0.00120 -3.13997 -3.14104 0.00057 0.00012 -3.14146 3.14091 -0.00050 -0.00027 3.14151 -0.00004 3.13534 -3.13080 0.00458 0.00025 -3.13504 3.13101 -0.00428 0.00008 3.14148 -3.14152 -0.00013 0.00022 -3.14128 -3.14157 0.00012 3.13846 0.00305 0.00305 -3.13236 -3.13856 -0.00315 -0.00324 3.13217 -0.00013 3.14134 -3.14153 -0.00005 -0.00002 -3.14150 3.14148 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000084 0.006335 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.558644e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 14 6 4 5 18 19 6 20 21 8 9 7 10 11 12 22 13 23 15 24 16 25 14 26 14 27 17 28 17 29 30 1.8262 1.2672 1.5475 1.5206 1.1047 1.1046 1.5331 1.1091 1.109 1.4192 1.4192 1.5047 1.4215 1.4222 1.4131 1.0968 1.413 1.0969 1.4114 1.0951 1.4085 1.0951 1.408 1.0941 1.408 1.0941 1.4145 1.0955 1.4164 1.0955 1.0958 -DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 4 5 5 18 3 3 3 6 6 20 3 3 8 2 2 4 6 6 10 5 5 12 5 5 13 7 7 15 7 7 16 8 8 14 9 9 14 1 1 12 10 10 17 11 11 17 15 15 16 3 3 3 3 3 3 4 4 4 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 17 17 17 5 18 19 18 19 19 6 20 21 20 21 21 8 9 9 4 7 7 10 11 11 12 22 22 13 23 23 15 24 24 16 25 25 14 26 26 14 27 27 12 13 13 17 28 28 17 29 29 16 30 30 111.5982 108.5968 108.6359 110.7977 110.8345 106.1926 112.9513 110.0785 110.0859 108.9503 108.9275 105.572 120.985 120.92 118.0771 120.6837 120.5942 118.7221 122.5771 118.3112 119.1117 121.4573 119.6035 118.9362 121.4676 119.5926 118.9367 120.3322 120.4811 119.1866 120.5198 118.0047 121.4755 118.6804 120.913 120.4057 118.6728 120.9175 120.4088 119.1803 119.1744 121.6443 120.1132 119.9232 119.9635 120.0052 120.013 119.9818 119.9178 119.9918 120.0904 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 3 3 20 20 21 21 3 3 9 9 3 3 8 8 2 2 4 4 6 6 11 11 6 6 10 10 5 5 22 22 5 5 23 23 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 6 20 21 6 20 21 6 20 21 8 9 8 9 8 9 2 7 2 7 2 7 12 22 12 22 13 23 13 23 10 11 10 11 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 17 28 17 28 17 29 17 29 1 13 1 13 1 12 1 12 16 30 16 30 15 30 15 -179.6396 58.3363 -57.6395 -57.2192 -179.2434 64.7809 57.8669 -64.1572 179.8671 -89.3437 89.0844 149.5076 -32.0643 31.8805 -149.6914 -0.2989 179.6186 122.3568 -57.7258 -122.9476 56.9699 178.3021 -2.3414 -0.1696 179.1869 -178.3086 2.3318 0.1641 -179.1955 -179.9198 0.1026 0.1627 -179.8149 -179.9758 0.0252 0.0017 -179.9974 179.9667 -0.027 -0.0117 179.9946 -0.0068 179.6573 -179.3674 0.2967 0.0174 -179.6428 179.3812 -0.2791 0.0082 179.9981 -179.9927 -0.0028 0.0119 -179.981 -179.9947 0.0124 179.8335 0.1983 0.1677 -179.4676 -179.8388 -0.2035 -0.1767 179.4586 -0.0082 179.9863 -179.998 -0.0036 -0.0019 -179.9963 179.991 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.6128999999999 AuxInfo=1/0/N:17,15,16,10,11,8,9,3,12,13,4,5,7,14,6,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s10;s11;s15s16;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.729247 0.000000 6.009558 2.744253 0.000000 6.704070 2.386891 1.533972 0.000000 4.506775 4.235076 1.502803 2.500031 0.000000 8.194637 1.214149 2.521519 1.514715 3.848031 0.000000 9.170315 2.361719 3.907095 2.575584 5.073638 1.497055 0.000000 3.990197 5.082808 2.520380 3.332531 1.404470 4.668348 5.803514 0.000000 3.990195 5.086289 2.520383 3.331664 1.404472 4.669295 5.802406 2.428468 0.000000 8.969392 3.638371 4.488784 2.967840 5.339379 2.549276 1.402250 5.953327 5.952685 0.000000 10.523243 2.774926 5.002027 3.848030 6.302411 2.481418 1.405387 7.046669 7.043966 2.424745 0.000000 2.696655 6.445098 3.806720 4.554869 2.431688 5.972043 7.029751 1.396837 2.807821 7.013826 8.325729 0.000000 2.696653 6.447860 3.806722 4.554230 2.431689 5.972787 7.028829 2.807822 1.396838 7.013275 8.323427 2.442983 0.000000 1.727202 7.005014 4.282361 5.031550 2.779574 6.503278 7.545512 2.403090 2.403090 7.466544 8.872700 1.396528 1.396529 0.000000 10.158778 4.787295 5.884744 4.365123 6.713727 3.820286 2.425707 7.279237 7.277291 1.397297 2.794084 8.286043 8.284320 8.725328 0.000000 11.553302 4.171335 6.285817 5.006488 7.502702 3.777540 2.431283 8.197775 8.194161 2.801260 1.396655 9.422338 9.419173 9.955011 2.423116 0.000000 11.388914 5.001109 6.657167 5.214083 7.679052 4.299715 2.803917 8.298760 8.295479 2.424155 2.418944 9.404783 9.401868 9.889598 1.399456 1.398251 0.000000 6.496301 2.661021 1.111616 2.177253 2.167936 2.749234 4.171314 3.389828 2.690316 4.918975 5.102643 4.557553 4.061126 4.798721 6.281702 6.427450 6.930114 0.000000 6.496392 2.655896 1.111660 2.177220 2.168027 2.747224 4.171369 2.689976 3.390252 4.918282 5.104439 4.060928 4.557899 4.798813 6.282046 6.429769 6.931764 1.752334 0.000000 6.532456 3.112947 2.177825 1.110211 2.735257 2.160172 2.839180 3.105394 3.732138 2.890458 4.160320 4.264626 4.743208 4.938452 4.219777 5.173969 5.197671 3.098099 2.549524 0.000000 6.535548 3.114576 2.177864 1.110180 2.737120 2.160307 2.836954 3.735904 3.105671 2.890858 4.155473 4.747168 4.265915 4.941370 4.218479 5.168758 5.193892 2.548076 3.098080 1.770085 0.000000 4.850478 4.896073 2.727294 3.408651 2.165330 4.545117 5.642480 1.089555 3.416726 5.863005 6.804253 2.154056 3.897374 3.392120 7.154706 7.944664 8.097165 3.713492 2.494661 2.985190 4.070183 0.000000 4.850470 4.902498 2.727296 3.407141 2.165326 4.546846 5.640452 3.416720 1.089548 5.861843 6.799275 3.897366 2.154050 3.392114 7.151181 7.938031 8.091183 2.495414 3.714113 4.065908 2.983143 4.318308 0.000000 8.013499 3.999297 4.124366 2.611973 4.700601 2.795136 2.171958 5.242171 5.243430 1.089551 3.419377 6.179661 6.180733 6.578687 2.149652 3.890691 3.405016 4.685374 4.683059 2.346979 2.352267 5.252333 5.254565 0.000000 10.848061 2.435177 5.037836 4.159375 6.458585 2.653959 2.160843 7.240435 7.237651 3.412399 1.095033 8.580101 8.577737 9.152512 3.889058 2.169076 3.415784 4.990449 4.992723 4.611766 4.606275 6.961793 6.956644 4.320244 0.000000 2.846697 7.209322 4.685172 5.367385 3.422771 6.737363 7.739200 2.166261 3.897429 7.674098 9.019713 1.089649 3.427440 2.164937 8.895405 10.079082 10.023631 5.506354 4.769297 4.915568 5.642882 2.490714 4.986971 6.832024 9.287449 0.000000 2.846694 7.213689 4.685174 5.366423 3.422772 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2.190654 5.317128 5.309005 1.095073 3.449977 6.257480 6.250592 6.655689 2.167673 3.924128 3.435228 4.704786 4.708192 2.375262 2.367223 5.343725 5.329054 0.000000 11.062181 2.462552 5.103426 4.199240 6.541459 2.674032 2.164365 7.347624 7.334354 3.432921 1.095150 8.697564 8.686250 9.272407 3.921109 2.189490 3.449153 5.048752 5.059766 4.637957 4.634223 7.081882 7.057052 4.342082 0.000000 2.925415 7.333122 4.744642 5.436408 3.463378 6.835182 7.846380 2.186887 3.919037 7.770215 9.149435 1.094122 3.446963 2.176888 8.999125 10.211622 10.147103 5.562137 4.824012 4.994523 5.703719 2.505961 5.015757 6.913883 9.409055 0.000000 2.925333 7.325389 4.743838 5.432916 3.463428 6.826116 7.831233 3.919205 2.186870 7.754837 9.130192 3.446966 1.094104 2.176913 8.979527 10.188735 10.124050 4.822495 5.562801 5.710024 4.983876 5.015915 2.505984 6.902910 9.390543 4.345687 0.000000 10.379929 5.838131 6.599052 5.052722 7.254215 4.739507 3.449075 7.745751 7.732850 2.175963 3.921739 8.615159 8.603526 8.995507 1.095473 3.443391 2.179196 7.043913 7.050819 4.766597 4.756765 7.687931 7.664483 2.491929 5.016565 9.178819 9.159577 0.000000 12.807091 4.888182 7.254422 6.039276 8.556041 4.686892 3.449633 9.285933 9.269084 3.924589 2.174238 10.549548 10.534593 11.099900 3.443208 1.095460 2.181052 7.306939 7.319217 6.235158 6.227708 9.010885 8.979623 5.019576 2.528261 11.206561 11.181674 4.348326 0.000000 12.508352 6.154192 7.828113 6.351397 8.831014 5.438725 3.934814 9.438182 9.421543 3.440982 3.439366 10.506741 10.491699 10.976091 2.179787 2.182518 1.095820 8.084846 8.095459 6.276418 6.266714 9.248264 9.217686 4.337119 4.358547 11.101588 11.076456 2.509454 2.513239 0.000000 1.1822137 0.1294638 0.1219797 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7410 LenP2D= 24116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1113.40319680016 -1113.44624362934 -0.043046829180 -1113.63384818727 -0.187604557930 -1113.58769995648 0.046148230786 -1113.70604361938 -0.118343662891 -1113.70922838581 -0.003184766435 -1113.70966827629 -0.000439890484 -1113.70973346172 -0.000065185429 -1113.70973685709 -0.000003395361 -1113.70990903020 -0.000172173120 -1113.70990908066 -0.000000050460 -1113.70990923364 -0.000000152979 -1113.70990949564 -0.000000261995 -1113.70990950505 -0.000000009413 -1113.70990950599 -0.000000000939 -1113.70990950598 0.000000000007 -1113.70990950600 -0.000000000016 -1113.70990951 17 1.109916292779e+03 -4.858845102056e+03 1.512592051268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00134676e+00 -8.46053672e-01 9.28688520e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041238718 -0.021222843 0.000315531 -0.005670284 0.075337684 -0.000962498 -0.002003706 0.012297321 -0.000143708 0.006066505 -0.003194330 0.000028624 -0.007431343 0.008628127 -0.000144097 0.001750220 -0.067403054 0.000857748 0.004180624 0.007263853 -0.000101329 -0.001859201 0.000359823 0.003328145 -0.001888297 0.000254411 -0.003298449 0.007310904 -0.006830284 0.000110285 -0.005789074 0.010511712 -0.000188963 0.001230695 -0.001135539 0.007507297 0.001208697 -0.001380752 -0.007498469 -0.019689537 0.010143999 -0.000152365 0.001128619 -0.010212910 0.000192599 -0.006981120 0.007518409 -0.000153220 -0.008946637 -0.007962639 0.000117542 -0.000431318 -0.004188237 0.001430228 -0.000418484 -0.004238224 -0.001328680 -0.000671170 0.000265692 -0.000997964 -0.000724858 0.000244584 0.001006305 -0.002031734 0.001784061 0.003657557 -0.002052637 0.001655692 -0.003713123 0.003283157 -0.001420451 0.000026529 0.001744996 0.000079537 0.000005570 0.002268528 -0.001018752 0.002220250 0.002260826 -0.001087735 -0.002182641 0.000168714 -0.004469413 0.000080198 -0.003927505 0.001781199 -0.000049431 -0.003324297 -0.002360939 0.000030528 0.075337684 0.012571439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.72144220948 -1113.72149528559 -0.000053076112 -1113.72146869232 0.000026593277 -1113.72152418241 -0.000055490098 -1113.72152618836 -0.000002005949 -1113.72152625438 -0.000000066014 -1113.72152626870 -0.000000014323 -1113.72152626965 -0.000000000946 -1113.72152626977 -0.000000000127 -1113.72152626979 -0.000000000019 -1113.72152626978 0.000000000013 -1113.72152627 11 1.109012638826e+03 -4.822479757792e+03 1.494940049997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701454 -18.760155 -9.995697 -9.967833 -9.929950 -9.927729 -9.927085 -9.925736 -9.924479 -9.922730 -9.922713 -9.922548 -9.920347 -9.918623 -9.918597 -9.917254 -9.907348 -9.180491 -7.006198 -6.992542 -6.992230 -0.954829 -0.810290 -0.793803 -0.767732 -0.727127 -0.703441 -0.691920 -0.691071 -0.666208 -0.605800 -0.570856 -0.565411 -0.556406 -0.530402 -0.501747 -0.471621 -0.459178 -0.440665 -0.430745 -0.418658 -0.413578 -0.410756 -0.403051 -0.389733 -0.389286 -0.378355 -0.367018 -0.355704 -0.352102 -0.336716 -0.331032 -0.327415 -0.318191 -0.315806 -0.308893 -0.304161 -0.283991 -0.267691 -0.245110 -0.241754 -0.240351 -0.221018 -0.206640 -0.102232 -0.054082 -0.052016 -0.046656 -0.014696 -0.014166 0.077970 0.078914 0.082955 0.093904 0.096457 0.104502 0.117532 0.125902 0.134524 0.137205 0.144109 0.144961 0.153851 0.155699 0.156852 0.166960 0.181007 0.187429 0.195104 0.202412 0.214859 0.218828 0.228002 0.242004 0.258333 0.267768 0.269400 0.269624 0.280464 0.284172 0.296751 0.303284 0.307405 0.311763 0.321039 0.322621 0.330632 0.337162 0.345671 0.354721 0.355731 0.359107 0.366212 0.372958 0.381304 0.383015 0.389475 0.391386 0.397095 0.402241 0.409616 0.413669 0.421363 0.428436 0.433486 0.450351 0.451480 0.468702 0.472879 0.481542 0.487089 0.512240 0.519525 0.525269 0.558245 0.559353 0.582200 0.600979 0.609537 0.611171 0.625928 0.627830 0.651420 0.657774 0.687334 0.704502 0.706587 0.718890 0.743428 0.750081 0.785732 0.794287 0.802147 0.822277 0.886850 0.891768 0.898442 0.903769 0.929294 0.948199 0.961047 0.963129 0.975473 1.000858 1.028723 1.032628 1.042872 1.073846 1.081045 1.124964 1.142036 1.154766 1.165406 1.174896 1.194769 1.248855 1.291690 1.330352 1.351702 1.403274 1.461233 1.495880 1.663154 5.876423 5.906712 5.911686 8.803964 22.269647 22.336576 22.488236 22.508348 22.537875 22.559966 22.576569 22.602311 22.639884 22.667875 22.673965 22.680252 22.682862 22.760571 22.768524 41.537350 217.704850 137.016901 29.117084 15.955949 15.956711 15.953604 15.954554 15.956057 15.955554 15.955555 15.954003 15.955701 15.955688 15.954526 15.954220 15.955565 15.955361 15.956521 21.398053 20.479107 20.497481 20.497487 2.616260 1.850668 1.511054 2.133876 1.684551 1.678477 1.623152 1.611262 1.846999 1.666332 1.544172 1.443170 1.526113 1.444827 1.312514 1.263398 1.366175 1.119394 1.438584 1.456892 1.434441 1.202010 1.301068 1.191285 1.184648 1.784754 1.663907 1.148784 1.408983 1.348053 1.190417 1.509693 1.492442 1.544463 1.577774 1.281512 1.794161 2.375227 1.187185 1.287167 1.139985 1.801593 2.183215 1.739612 1.381929 1.381357 1.567909 1.705797 2.634791 1.411841 1.181380 1.326659 1.746545 1.204880 1.249074 1.136577 1.209333 1.289049 0.993361 1.352200 1.291304 1.490362 1.380070 1.338252 1.301672 1.132898 1.697099 1.184952 1.060207 1.256176 1.194274 1.447495 1.410108 1.263223 1.529619 1.524153 1.093114 1.156135 1.372676 1.393337 1.315178 2.068553 1.254140 1.877316 1.316932 1.748353 1.560712 1.679963 1.430235 1.655071 1.818619 1.960266 1.551256 1.487903 1.894724 1.944828 2.139678 1.643400 1.829437 2.051581 2.189723 1.970546 2.117996 1.627294 2.116984 1.827802 2.397586 1.552449 2.039357 1.506635 2.656201 2.120874 2.637343 2.142665 2.219560 2.344206 2.462820 3.183968 2.970078 2.503865 2.352079 1.874022 2.339770 3.120162 2.486596 2.581385 2.615436 2.664392 2.074459 2.908671 2.335276 2.608551 2.489514 2.753976 2.939280 2.857721 2.918559 2.984215 2.951714 3.109030 2.948804 3.008633 2.996609 3.053721 3.088019 3.058882 3.369715 2.462775 2.604202 3.017764 2.562001 2.607630 2.688763 2.981701 2.728567 2.715105 2.693883 2.778244 2.823346 2.925228 2.945315 5.157605 16.519547 16.515916 16.581065 34.857099 57.410624 57.406712 57.413057 57.409344 57.405932 57.408235 57.407601 57.402918 57.398673 57.396166 57.377511 57.395858 57.390064 57.380135 57.383177 105.844524 561.913755 1.109012638826D+03 PT851.800S 2018-01-24T01:44:52.000+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 26 27 28 29 30 Cl O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.018567 -0.183689 -0.584759 -0.536385 0.524181 0.134110 0.279004 -0.408718 -0.408522 -0.346428 -0.354827 -0.217405 -0.217472 -0.153893 -0.253731 -0.233724 -0.226614 0.233714 0.233869 0.250981 0.251156 0.246022 0.245981 0.251423 0.276767 0.253805 0.253802 0.234797 0.237650 0.237471 0.00000 -9.92773 -9.92708 -9.92574 -9.92448 -9.92273 -9.92271 -9.92255 -9.92035 -9.91862 -9.91860 -9.91725 -9.90735 -9.18049 -7.00620 -6.99254 -6.99223 -0.95483 -0.81029 -0.79380 -0.76773 -0.72713 -0.70344 -0.69192 -0.69107 -0.66621 -0.60580 -0.57086 -0.56541 -0.55641 -0.53040 -0.50175 -0.47162 -0.45918 -0.44067 -0.43074 -0.41866 -0.41358 -0.41076 -0.40305 -0.38973 -0.38929 -0.37836 -0.36702 -0.35570 -0.35210 -0.33672 -0.33103 -0.32741 -0.31819 -0.31581 -0.30889 -0.30416 -0.28399 -0.26769 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-0.00337 -0.00014 -0.07384 0.00420 0.02829 -0.00601 0.04865 0.00135 0.05548 -0.02867 0.00151 -0.00862 -0.00084 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97453 1.01049 1.08692 0.92828 1.78638 1.79792 1.80329 0.22872 0.22816 0.22728 0.71353 0.85673 0.92997 0.65860 0.89245 0.97250 1.13254 0.85915 0.97610 0.87154 1.34946 1.06158 0.95236 0.44964 0.21450 0.35461 1.17423 0.81416 0.71908 0.70740 0.84625 0.88770 0.94943 0.05977 0.12099 0.29170 1.17426 0.81409 0.72479 0.66058 0.85672 0.90138 0.92110 0.08139 0.16046 0.22733 1.17442 0.81396 0.75539 0.40413 0.87784 0.78561 0.91097 -0.08489 0.11629 -0.26177 1.17466 0.81374 0.79123 0.36890 0.93528 0.85979 0.65450 0.04871 0.04185 0.18197 1.17438 0.81386 0.75385 0.47143 0.90722 0.91200 0.78164 -0.10263 -0.23110 0.23662 1.17440 0.81404 0.75239 0.55388 0.88020 0.79725 0.93251 0.11920 0.21579 0.16422 1.17440 0.81404 0.75239 0.55380 0.88039 0.79672 0.93288 0.12065 0.21281 0.16536 1.17440 0.81399 0.75332 0.57246 0.94384 0.91985 0.74324 0.12871 0.04974 0.24172 1.17441 0.81401 0.75628 0.55711 0.91204 0.96472 0.72427 0.03431 0.19218 0.21481 1.17438 0.81409 0.75322 0.52060 0.88732 0.80204 0.92608 0.07538 0.18455 0.07671 1.17438 0.81409 0.75322 0.52063 0.88688 0.80295 0.92564 0.07325 0.18894 0.07454 1.17451 0.81400 0.75021 0.64928 0.76333 0.81194 0.95532 0.01825 0.18599 -0.01458 1.17441 0.81411 0.75432 0.53110 0.91108 0.94227 0.75312 -0.03893 0.16022 0.24326 1.17441 0.81414 0.75532 0.53197 0.94029 0.91551 0.74967 0.12275 -0.02004 0.24434 1.17445 0.81413 0.75976 0.53065 0.93418 0.92349 0.73399 0.09760 0.01717 0.23712 0.51057 0.25451 0.51061 0.25425 0.50758 0.24310 0.50767 0.24301 0.51508 0.24428 0.51508 0.24430 0.51785 0.23505 0.50964 0.21225 0.51174 0.23485 0.51175 0.23482 0.51535 0.25258 0.51514 0.25022 0.51516 0.25006 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.063613 -0.221490 -0.570728 -0.522125 0.508055 0.129361 0.282735 -0.403881 -0.403428 -0.341259 -0.344137 -0.214376 -0.214508 -0.108250 -0.244957 -0.228360 -0.222549 0.234929 0.235136 0.249320 0.249326 0.240637 0.240615 0.247102 0.278115 0.253409 0.253431 0.232071 0.234639 0.234779 0.00000 -1.16721835e+00 -8.73533655e-01 1.63775551e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9668 -2.2203 0.0416 3.7058 -110.0906 -111.3216 -101.4986 10.3586 -0.0196 0.1530 -2.4536 -3.6847 6.1383 10.3586 -0.0196 0.1530 -354.8755 2.8251 -0.2717 -66.0465 10.7926 -0.0724 -4.5786 16.0087 0.6033 1.1341 -9798.7017 -993.1071 -346.0453 351.3459 2.2671 274.2387 2.7486 -0.8594 4.3512 -1786.5425 -1682.5121 -234.5310 1.1827 -2.5539 37.1304 0 -1113.7215263 2.753E-9 1.731E-4 -1.8242232,-2.7394673,4.5636905,7.7013415,-0.0145863,0.1137824 C01 [X(C15H13Cl1O1)] -1.1672184 -0.8735337 0.0163776 @ 0.000238737 -0.000125548 0.000000700 0.000125839 -0.000445777 0.000036624 0.000179682 -0.000272648 -0.000012657 -0.000423828 0.000136511 -0.000005173 0.000254395 -0.000250088 0.000027795 -0.000139042 0.000205409 -0.000073838 0.000185207 0.000233721 0.000020039 -0.000288377 0.000212135 0.000042272 -0.000289176 0.000189373 -0.000065226 -0.000093065 -0.000039319 0.000002322 -0.000097024 -0.000111743 0.000006075 0.000470150 -0.000267792 0.000137754 0.000459272 -0.000270722 -0.000135585 -0.000758120 0.000420087 -0.000002281 0.000054139 -0.000059981 0.000003995 0.000038365 0.000057555 -0.000003936 0.000044134 0.000003015 0.000004526 -0.000006900 0.000195197 0.000044326 0.000007966 0.000194123 -0.000044359 0.000106900 -0.000072976 0.000005979 0.000113473 -0.000065046 0.000005912 -0.000038706 -0.000021213 -0.000055647 -0.000039969 -0.000020238 0.000055842 -0.000000342 0.000016451 0.000005099 -0.000024726 0.000023709 -0.000002115 -0.000059312 0.000041908 -0.000089034 -0.000058390 0.000042810 0.000083943 -0.000008320 0.000030886 0.000000329 0.000029312 -0.000005545 0.000004417 0.000017727 0.000025746 0.000001904 231.6128999999999 AuxInfo=1/0/N:17,15,16,10,11,8,9,3,12,13,4,5,7,14,6,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s10;s11;s15s16;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000244771 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.6128999999999 0 1 AuxInfo=1/0/N:17,15,16,10,11,8,9,3,12,13,4,5,7,14,6,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s10;s11;s15s16;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2992.inp" -scrdir="/scratch/" chk=000244771-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 000244771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000754 0.000168 0.061517 0.020075 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.464095e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.8055566735 204 472 204 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.6128999999999 AuxInfo=1/0/N:17,15,16,10,11,8,9,3,12,13,4,5,7,14,6,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s10;s11;s15s16;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.953997 0.000000 6.176002 2.803260 0.000000 6.873488 2.436957 1.547458 0.000000 4.655714 4.313742 1.520630 2.537574 0.000000 8.388368 1.267185 2.568098 1.533069 3.911632 0.000000 9.365741 2.410539 3.963522 2.613711 5.149642 1.504686 0.000000 4.109991 5.187554 2.558978 3.386379 1.419180 4.752813 5.899520 0.000000 4.109832 5.181464 2.558149 3.383173 1.419170 4.745489 5.888183 2.433924 0.000000 9.143605 3.706067 4.546403 3.010363 5.414243 2.566698 1.421471 6.043166 6.031991 0.000000 10.741133 2.828697 5.080286 3.904373 6.398672 2.513232 1.422153 7.164871 7.151082 2.451554 0.000000 2.797251 6.565546 3.864494 4.621644 2.470625 6.067023 7.133189 1.413085 2.824951 7.106224 8.451577 0.000000 2.797174 6.560687 3.863967 4.619324 2.470694 6.061256 7.123761 2.825138 1.413031 7.096691 8.439797 2.458640 0.000000 1.826190 7.131268 4.349838 5.105214 2.829528 6.602264 7.650379 2.426704 2.426569 7.557705 8.999619 1.407973 1.407982 0.000000 10.332195 4.867893 5.956923 4.421755 6.800747 3.853675 2.457473 7.380048 7.366558 1.411437 2.826267 8.386073 8.374151 8.821771 0.000000 11.767260 4.236997 6.371768 5.071241 7.605741 3.817063 2.457788 8.321419 8.305645 2.829129 1.408461 9.550714 9.536868 10.082342 2.450659 0.000000 11.585063 5.082500 6.743814 5.281968 7.781127 4.342969 2.838994 8.417684 8.402042 2.448769 2.446471 9.524386 9.510476 10.005968 1.414547 1.416403 0.000000 6.657638 2.704316 1.104658 2.169142 2.173812 2.779639 4.208150 3.420520 2.719993 4.954333 5.166841 4.610062 4.111865 4.860795 6.332990 6.498593 6.998759 0.000000 6.658962 2.710060 1.104632 2.169635 2.174257 2.785314 4.216199 2.721087 3.420889 4.960766 5.177401 4.113182 4.610871 4.861962 6.340927 6.509870 7.008925 1.766649 0.000000 6.706986 3.156329 2.191574 1.109052 2.779874 2.164395 2.865044 3.169412 3.786046 2.923152 4.202867 4.340116 4.813500 5.019078 4.266500 5.225619 5.253594 3.092375 2.536522 0.000000 6.697117 3.159194 2.191652 1.109029 2.774512 2.164083 2.859299 3.781373 3.160562 2.914670 4.197136 4.806517 4.330112 5.009907 4.257013 5.217941 5.244395 2.540266 3.092794 1.766440 0.000000 4.965088 5.007138 2.766459 3.469909 2.180610 4.640256 5.752945 1.096844 3.431741 5.970155 6.937022 2.167879 3.921893 3.417640 7.274989 8.085358 8.235304 3.747238 2.523786 3.057942 4.122006 0.000000 4.964975 4.995653 2.764903 3.464086 2.180489 4.626618 5.731931 3.431677 1.096850 5.949704 6.911337 3.921714 2.167841 3.417548 7.250303 8.056113 8.206498 2.522491 3.747016 4.123665 3.049123 4.344241 0.000000 8.172258 4.063236 4.168341 2.644148 4.763310 2.805921 2.190654 5.317128 5.309004 1.095074 3.449977 6.257479 6.250591 6.655688 2.167674 3.924128 3.435228 4.704785 4.708192 2.375262 2.367223 5.343725 5.329053 0.000000 11.062181 2.462552 5.103425 4.199239 6.541460 2.674032 2.164365 7.347624 7.334353 3.432920 1.095150 8.697563 8.686250 9.272407 3.921110 2.189491 3.449153 5.048751 5.059766 4.637957 4.634223 7.081882 7.057052 4.342082 0.000000 2.925415 7.333121 4.744642 5.436407 3.463377 6.835181 7.846380 2.186886 3.919037 7.770215 9.149434 1.094122 3.446963 2.176888 8.999124 10.211622 10.147102 5.562136 4.824011 4.994523 5.703718 2.505961 5.015757 6.913882 9.409055 0.000000 2.925333 7.325389 4.743838 5.432916 3.463427 6.826116 7.831232 3.919205 2.186871 7.754837 9.130192 3.446966 1.094104 2.176914 8.979527 10.188735 10.124049 4.822495 5.562801 5.710024 4.983876 5.015915 2.505984 6.902910 9.390543 4.345687 0.000000 10.379930 5.838132 6.599051 5.052722 7.254215 4.739507 3.449075 7.745751 7.732850 2.175964 3.921739 8.615159 8.603526 8.995507 1.095473 3.443391 2.179196 7.043913 7.050819 4.766597 4.756765 7.687931 7.664483 2.491930 5.016565 9.178818 9.159578 0.000000 12.807091 4.888183 7.254422 6.039276 8.556042 4.686892 3.449633 9.285933 9.269083 3.924588 2.174238 10.549548 10.534593 11.099900 3.443208 1.095460 2.181053 7.306939 7.319217 6.235158 6.227708 9.010885 8.979624 5.019576 2.528261 11.206561 11.181674 4.348326 0.000000 12.508351 6.154192 7.828112 6.351397 8.831014 5.438725 3.934814 9.438182 9.421542 3.440981 3.439366 10.506740 10.491698 10.976090 2.179787 2.182517 1.095820 8.084845 8.095459 6.276417 6.266713 9.248263 9.217686 4.337119 4.358547 11.101587 11.076456 2.509454 2.513239 0.000000 C15H13ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.6128999999999 AuxInfo=1/0/N:17,15,16,10,11,8,9,3,12,13,4,5,7,14,6,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s5;s5;s7;s7;s8;s9;s1s12s13;s10;s11;s15s16;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1822136 0.1294638 0.1219797 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7410 LenP2D= 24116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1113.43315469689 -1113.43837765719 -0.005222960308 -1113.62660385625 -0.188226199059 -1113.55668320668 0.069920649569 -1113.71243842916 -0.155755222480 -1113.72032154045 -0.007883111289 -1113.72127952972 -0.000957989264 -1113.72139916686 -0.000119637137 -1113.72140483889 -0.000005672033 -1113.72151094353 -0.000106104644 -1113.72151043128 0.000000512253 -1113.72151140815 -0.000000976866 -1113.72151150129 -0.000000093140 -1113.72151153365 -0.000000032368 -1113.72151153805 -0.000000004399 -1113.72151153819 -0.000000000140 -1113.72151153820 -0.000000000003 -1113.72151153819 0.000000000006 -1113.72151154 18 1.109012737625e+03 -4.822479967927e+03 1.494940162091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941000. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 4.26D+02 1.05D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.06D+02 1.77D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 5.14D-01 1.23D-01. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 5.74D-04 3.24D-03. 67 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 9.98D-08 3.68D-05. 14 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 1.61D-11 4.83D-07. 2 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 3.09D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.23D-15 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.256 13.227 148.393 -0.425 0.000 114.383 401.009 40.316 317.952 -1.126 -0.114 222.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1661.300S 2018-01-24T01:52:02.000+01:00 -100.70145 -18.76015 -9.99570 -9.96783 -9.92995 -9.92773 -9.92709 -9.92573 -9.92448 -9.92273 -9.92271 -9.92255 -9.92035 -9.91862 -9.91859 -9.91725 -9.90735 -9.18049 -7.00620 -6.99254 -6.99223 -0.95483 -0.81029 -0.79380 -0.76773 -0.72712 -0.70344 -0.69192 -0.69107 -0.66621 -0.60580 -0.57086 -0.56541 -0.55641 -0.53040 -0.50174 -0.47162 -0.45918 -0.44066 -0.43074 -0.41866 -0.41358 -0.41075 -0.40305 -0.38974 -0.38929 -0.37835 -0.36702 -0.35570 -0.35210 -0.33672 -0.33103 -0.32741 -0.31819 -0.31581 -0.30889 -0.30416 -0.28399 -0.26769 -0.24511 -0.24175 -0.24035 -0.22102 -0.20664 -0.10223 -0.05408 -0.05202 -0.04665 -0.01469 -0.01417 0.07797 0.07892 0.08295 0.09391 0.09645 0.10450 0.11753 0.12590 0.13453 0.13720 0.14411 0.14496 0.15385 0.15570 0.15685 0.16696 0.18101 0.18742 0.19510 0.20242 0.21486 0.21883 0.22800 0.24200 0.25832 0.26777 0.26940 0.26962 0.28047 0.28414 0.29675 0.30329 0.30740 0.31177 0.32104 0.32264 0.33064 0.33717 0.34567 0.35472 0.35574 0.35909 0.36621 0.37296 0.38131 0.38303 0.38948 0.39141 0.39712 0.40220 0.40962 0.41367 0.42136 0.42843 0.43349 0.45035 0.45149 0.46870 0.47287 0.48155 0.48709 0.51224 0.51953 0.52527 0.55825 0.55936 0.58221 0.60098 0.60954 0.61118 0.62597 0.62783 0.65143 0.65779 0.68733 0.70453 0.70659 0.71890 0.74344 0.75009 0.78573 0.79429 0.80215 0.82226 0.88686 0.89177 0.89844 0.90377 0.92929 0.94820 0.96105 0.96313 0.97548 1.00086 1.02873 1.03267 1.04287 1.07386 1.08105 1.12497 1.14202 1.15477 1.16540 1.17490 1.19477 1.24885 1.29169 1.33036 1.35170 1.40327 1.46124 1.49589 1.66314 5.87643 5.90673 5.91169 8.80397 22.26965 22.33658 22.48824 22.50835 22.53788 22.55997 22.57657 22.60231 22.63989 22.66788 22.67397 22.68025 22.68286 22.76057 22.76853 41.53735 217.70485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.063610 -0.221499 -0.570592 -0.522181 0.508000 0.129402 0.282738 -0.403869 -0.403423 -0.341289 -0.344108 -0.214398 -0.214534 -0.108234 -0.244968 -0.228377 -0.222534 0.234895 0.235103 0.249322 0.249329 0.240644 0.240617 0.247126 0.278096 0.253417 0.253438 0.232076 0.234641 0.234773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C C C C C C C C -0.063610 -0.221499 -0.100594 -0.023530 0.508000 0.129402 0.282738 -0.163226 -0.162806 -0.094163 -0.066013 0.039018 0.038904 -0.108234 -0.012891 0.006264 0.012238 0.00000 -1.12405268e+00 9.28565827e-01 -7.05984848e-03 2.50255804e+02 1.32273864e+01 1.48393251e+02 -4.25034908e-01 4.54681831e-04 1.14383132e+02 -15.5191 -4.1326 -1.8026 0.0006 0.0021 0.0024 9.1254 24.7952 32.3775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.2303 24.0734 32.3703 38.0435 85.5578 100.4865 158.0063 163.7735 219.2497 232.1970 298.5364 351.1101 365.0646 393.6150 400.1987 408.5983 417.6939 459.9588 526.5921 569.8647 604.5170 613.6639 627.8607 661.0544 697.0998 715.0689 753.1770 764.7472 800.3834 811.9035 831.4707 855.0197 859.5091 942.2026 948.7403 966.4780 971.8507 989.7162 992.3050 994.6003 1000.1635 1012.6101 1026.0702 1064.0578 1073.3192 1086.1610 1101.2138 1139.1794 1173.5726 1183.2810 1187.7192 1208.1561 1215.7790 1266.8520 1284.7281 1298.2651 1314.8688 1344.3745 1374.8303 1387.5474 1395.5835 1431.1008 1436.4892 1468.2008 1478.9084 1479.2627 1568.5797 1585.8182 1597.5450 1602.3938 1612.0229 2970.8491 3013.0747 3018.3437 3073.4291 3125.4558 3127.8623 3129.0895 3138.2173 3149.6722 3159.0369 3165.7071 3168.8373 3169.5477 4.0121 4.2133 8.1399 4.4778 2.7181 6.9360 3.9003 7.4870 5.9873 4.5884 6.5465 2.7970 6.4739 7.5786 2.8043 2.8986 3.1770 5.3931 3.0048 2.2191 6.8774 6.4503 6.8526 5.9454 1.8350 3.7820 1.4716 5.9139 1.6022 1.8950 1.2484 2.6904 1.2481 1.3925 1.4470 1.3695 4.2459 6.2656 1.4012 1.8245 4.2827 1.3695 2.1468 3.0487 2.6945 1.6604 1.3811 1.1469 1.0706 1.1203 1.1288 2.0652 2.3423 1.1818 2.0144 1.2620 1.3593 1.6856 6.5178 9.3408 2.7800 1.1667 2.0043 1.1208 2.3938 2.2000 6.9287 7.3258 6.8065 6.3654 6.4565 1.0599 1.0603 1.0979 1.1029 1.0898 1.0898 1.0851 1.0880 1.0925 1.0960 1.0949 1.0960 1.1013 0.0000 0.0014 0.0050 0.0038 0.0117 0.0413 0.0574 0.1183 0.1696 0.1458 0.3438 0.2032 0.5083 0.6918 0.2646 0.2851 0.3266 0.6722 0.4909 0.4246 1.4808 1.4312 1.5916 1.5308 0.5254 1.1394 0.4919 2.0378 0.6047 0.7360 0.5085 1.1588 0.5432 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