Gaussian 09 GINC-KIMIK2024 CBGUSER 000227063 EM64L-G09RevD.01 8-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 253.89699999999993 0 1 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,4,3,2,1,5/CRV:2.3,5.3,6.3,13.1/rA:19ClClClClO1CCCCCC3C3C3HHHHHH/rB:;;;;s1;s2;s6;s6s7;s7s8;s3s6;s4s7s11;s5s8;s8;s9;s9;s10;s10;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26136.inp" -scrdir="/scratch/" chk=000227063.chk nprocshared=4 mem=7500MB #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 000227063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 6 7 11 12 13 8 9 11 9 10 12 10 13 14 15 16 17 18 12 19 1.7465 1.7447 1.6927 1.6921 1.2265 1.554 1.5399 1.5105 1.5373 1.5492 1.5074 1.5603 1.4984 1.0974 1.0973 1.099 1.0975 1.0947 1.3376 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 8 8 9 2 2 2 9 9 10 6 6 6 10 10 13 6 6 6 7 7 15 7 7 7 8 8 17 3 3 6 4 4 7 5 5 8 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 9 11 9 11 11 9 10 12 10 12 12 10 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 6 12 12 7 11 11 8 19 19 115.2886 113.2099 117.2343 100.3314 109.8457 98.4035 113.6214 115.0288 117.3139 101.1895 98.8154 108.5807 102.5399 113.5653 111.3389 112.7562 109.1128 107.4849 93.2536 113.4214 113.7719 113.4013 113.7591 108.7187 102.628 110.7985 111.8764 108.8922 115.0023 107.5965 124.3166 128.2107 107.3387 124.3325 128.2358 107.3267 123.4429 120.7089 115.8415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 1 1 8 8 9 9 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 2 2 9 9 10 10 6 6 6 13 13 13 14 14 14 6 6 10 10 14 14 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 10 13 14 10 13 14 10 13 14 7 15 16 7 15 16 7 15 16 3 12 3 12 3 12 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 4 11 4 11 4 11 7 17 18 7 17 18 7 17 18 5 19 5 19 5 19 4 7 4 7 -160.0496 77.9901 -43.4974 -38.0995 -160.0598 78.4527 64.8285 -57.1319 -178.6194 -177.8295 64.9023 -60.055 58.7606 -58.5075 176.5352 -53.3106 -170.5787 64.464 -26.6181 157.2927 107.5315 -68.5578 -148.2244 35.6863 178.1577 -64.5573 60.3724 -57.9784 59.3066 -175.7637 53.0834 170.3684 -64.7019 158.4125 42.3059 -77.7597 35.5142 -80.5925 159.342 -67.8599 176.0334 55.9679 26.36 -157.101 148.8026 -34.6585 -106.1685 70.3705 1.634 119.1034 -120.0887 124.1432 -118.3874 2.4205 -116.5043 0.9652 121.7731 116.7835 -64.1523 0.6908 179.755 -119.6009 59.4633 -0.2257 -176.5868 175.6632 -0.6979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 5671 NPrTT= 26852 LenC2= 5080 LenP2D= 16335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.15D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00436 0.01361 0.01755 0.01788 0.02081 0.02575 0.03640 0.04037 0.04441 0.05025 0.05164 0.05183 0.05392 0.05700 0.05878 0.06023 0.06606 0.06742 0.07923 0.08318 0.08611 0.10068 0.11969 0.12624 0.14619 0.16043 0.19054 0.20035 0.22201 0.23715 0.23991 0.24336 0.25241 0.25739 0.27102 0.28057 0.28902 0.30386 0.30989 0.32828 0.33401 0.33842 0.33896 0.33977 0.34268 0.34342 0.35334 0.36854 0.53171 0.92460 RFO step: Lambda=-2.18332416D-07. 1 2 3 0.00105471 0.00000201 0.00000000 0.00000195 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.50705 3.50341 3.35895 3.35142 2.36620 3.00663 2.93789 2.89360 2.94188 2.96960 2.89577 2.96358 2.88210 2.09530 2.08270 2.07754 2.08241 2.08223 2.57573 2.11208 1.98432 2.02207 2.02329 1.75927 1.88580 1.75830 2.01513 1.98550 2.01792 1.78094 1.75587 1.88028 1.78533 1.97741 1.86359 2.01438 1.94762 1.87100 1.60474 1.97681 1.96961 1.97261 1.97767 1.94126 1.78233 1.91709 1.96298 1.95161 1.94605 1.90221 2.17351 2.23567 1.85867 2.17384 2.23344 1.86161 2.16602 2.11828 1.99880 -2.84220 1.26117 -0.79450 -0.66666 -2.84648 1.38104 1.16896 -1.01086 -3.06652 -3.11011 1.14608 -1.07926 1.02346 -1.00353 3.05432 -0.91263 -2.93963 1.11822 -0.50691 2.80917 1.74331 -1.22381 -2.70357 0.61250 3.09489 -1.15766 1.07104 -1.02572 1.00492 -3.04957 0.90988 2.94051 -1.11398 2.82180 0.74849 -1.37335 0.63946 -1.43385 2.72750 -1.20031 3.00956 0.88772 0.51923 -2.79110 2.70236 -0.60798 -1.72345 1.24940 0.01700 2.06569 -2.08289 2.17218 -2.06231 0.07230 -1.96960 0.07910 2.21371 2.20568 -0.94964 0.15549 -2.99983 -2.02616 1.10170 0.00443 -2.96080 2.96329 -0.00194 -0.00003 -0.00006 0.00013 0.00015 -0.00001 -0.00005 -0.00003 0.00012 -0.00006 0.00001 0.00008 -0.00001 0.00006 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00008 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00016 0.00040 0.00039 0.00008 -0.00041 -0.00002 0.00071 -0.00011 0.00011 0.00053 0.00001 0.00039 0.00013 -0.00001 -0.00002 -0.00002 0.00000 -0.00011 0.00003 0.00025 0.00036 -0.00038 0.00016 -0.00023 -0.00015 0.00046 0.00000 -0.00021 -0.00007 -0.00011 -0.00008 0.00014 0.00030 0.00021 -0.00001 -0.00006 -0.00054 0.00020 -0.00008 -0.00002 -0.00020 -0.00021 0.00026 -0.00001 -0.00004 -0.00003 0.00001 -0.00012 0.00018 -0.00006 0.00013 -0.00004 -0.00012 0.00005 0.00007 -0.00003 -0.00006 0.00009 -0.00021 -0.00047 -0.00013 0.00046 0.00020 0.00055 0.00030 0.00004 0.00038 0.00031 0.00045 0.00018 -0.00030 -0.00016 -0.00044 -0.00006 0.00008 -0.00020 0.00025 0.00009 0.00007 -0.00009 0.00013 -0.00003 -0.00002 -0.00006 -0.00005 0.00020 0.00016 0.00018 0.00007 0.00003 0.00004 0.00062 0.00063 0.00045 0.00009 0.00011 -0.00007 0.00027 0.00028 0.00010 -0.00031 -0.00034 0.00007 0.00004 -0.00007 -0.00011 -0.00033 -0.00038 -0.00023 0.00015 0.00010 0.00025 -0.00062 -0.00067 -0.00053 0.00381 0.00355 0.00340 0.00314 0.00390 0.00364 -0.00021 -0.00016 -0.00007 -0.00002 -0.00013 -0.00023 0.00010 0.00015 -0.00008 -0.00027 -0.00005 0.00000 -0.00008 0.00000 -0.00008 -0.00003 -0.00008 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 -0.00011 -0.00009 0.00007 -0.00010 0.00007 0.00001 -0.00002 -0.00006 -0.00004 0.00007 0.00011 0.00005 -0.00014 -0.00008 0.00000 0.00009 0.00013 -0.00012 -0.00004 -0.00005 0.00008 -0.00003 0.00007 -0.00003 0.00008 -0.00012 0.00004 -0.00005 -0.00004 0.00001 0.00019 -0.00014 -0.00010 0.00014 0.00004 -0.00014 0.00012 0.00003 -0.00016 0.00009 0.00006 -0.00016 -0.00007 -0.00014 -0.00023 -0.00014 -0.00022 -0.00030 -0.00020 -0.00028 0.00007 0.00007 0.00021 0.00003 0.00004 0.00017 0.00006 0.00007 0.00020 0.00007 -0.00043 0.00021 -0.00030 0.00019 -0.00031 0.00016 0.00016 0.00003 0.00026 0.00026 0.00013 0.00015 0.00015 0.00002 -0.00037 -0.00039 -0.00014 -0.00039 -0.00041 -0.00016 -0.00024 -0.00025 -0.00001 -0.00033 -0.00023 -0.00042 -0.00032 -0.00045 -0.00034 0.00037 0.00034 0.00030 0.00042 0.00039 0.00035 0.00023 0.00020 0.00016 0.00074 0.00051 0.00075 0.00053 0.00092 0.00070 -0.00004 -0.00012 0.00045 0.00038 -0.00023 -0.00039 0.00050 0.00055 0.00000 -0.00068 -0.00008 0.00071 -0.00019 0.00012 0.00045 -0.00002 0.00031 0.00013 -0.00003 -0.00005 -0.00006 -0.00004 -0.00022 -0.00006 0.00031 0.00026 -0.00031 0.00017 -0.00025 -0.00020 0.00042 0.00007 -0.00010 -0.00002 -0.00025 -0.00016 0.00014 0.00040 0.00034 -0.00012 -0.00009 -0.00058 0.00027 -0.00011 0.00005 -0.00022 -0.00013 0.00014 0.00003 -0.00009 -0.00006 0.00002 0.00007 0.00003 -0.00016 0.00027 0.00000 -0.00026 0.00017 0.00009 -0.00020 0.00004 0.00015 -0.00037 -0.00054 -0.00027 0.00023 0.00006 0.00033 0.00000 -0.00017 0.00010 0.00038 0.00053 0.00039 -0.00027 -0.00012 -0.00026 0.00000 0.00014 0.00000 0.00032 -0.00035 0.00028 -0.00038 0.00032 -0.00035 0.00015 0.00010 -0.00001 0.00047 0.00042 0.00031 0.00022 0.00017 0.00006 0.00025 0.00025 0.00031 -0.00030 -0.00030 -0.00023 0.00003 0.00003 0.00010 -0.00064 -0.00057 -0.00035 -0.00028 -0.00052 -0.00045 0.00004 -0.00004 0.00007 0.00057 0.00049 0.00059 -0.00039 -0.00047 -0.00037 0.00455 0.00406 0.00415 0.00366 0.00482 0.00434 -0.00026 -0.00027 0.00038 0.00036 3.50682 3.50302 3.35944 3.35196 2.36620 3.00594 2.93781 2.89431 2.94169 2.96971 2.89621 2.96356 2.88241 2.09543 2.08267 2.07749 2.08235 2.08219 2.57551 2.11202 1.98464 2.02233 2.02298 1.75945 1.88556 1.75810 2.01555 1.98558 2.01781 1.78092 1.75562 1.88012 1.78548 1.97781 1.86393 2.01425 1.94753 1.87042 1.60502 1.97670 1.96966 1.97238 1.97754 1.94139 1.78236 1.91700 1.96291 1.95163 1.94612 1.90224 2.17335 2.23594 1.85867 2.17358 2.23361 1.86170 2.16582 2.11832 1.99895 -2.84257 1.26063 -0.79477 -0.66644 -2.84643 1.38137 1.16896 -1.01103 -3.06642 -3.10973 1.14661 -1.07887 1.02319 -1.00366 3.05405 -0.91263 -2.93948 1.11823 -0.50659 2.80882 1.74359 -1.22419 -2.70325 0.61216 3.09504 -1.15756 1.07102 -1.02525 1.00534 -3.04927 0.91009 2.94068 -1.11392 2.82205 0.74874 -1.37304 0.63916 -1.43415 2.72726 -1.20028 3.00959 0.88782 0.51859 -2.79167 2.70200 -0.60826 -1.72397 1.24895 0.01704 2.06566 -2.08282 2.17275 -2.06182 0.07289 -1.96999 0.07863 2.21334 2.21023 -0.94558 0.15964 -2.99617 -2.02134 1.10604 0.00417 -2.96108 2.96367 -0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000030 0.008137 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.267686e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 6 7 11 12 13 8 9 11 9 10 12 10 13 14 15 16 17 18 12 19 1.8559 1.8539 1.7775 1.7735 1.2521 1.591 1.5547 1.5312 1.5568 1.5714 1.5324 1.5683 1.5251 1.1088 1.1021 1.0994 1.102 1.1019 1.363 1.1177 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 1 8 8 9 2 2 2 9 9 10 6 6 6 10 10 13 6 6 6 7 7 15 7 7 7 8 8 17 3 3 6 4 4 7 5 5 8 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 9 11 9 11 11 9 10 12 10 12 12 10 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 6 12 12 7 11 11 8 19 19 113.6934 115.8561 115.9257 100.799 108.0486 100.7433 115.4583 113.761 115.6181 102.0403 100.6042 107.7321 102.292 113.2974 106.7758 115.4154 111.5906 107.2005 91.945 113.2626 112.8502 113.0221 113.3123 111.2257 102.1199 109.8412 112.4703 111.8191 111.5005 108.9886 124.5329 128.0945 106.4942 124.552 127.9665 106.6624 124.1038 121.3688 114.5227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 1 1 8 8 9 9 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 2 2 9 9 10 10 6 6 6 13 13 13 14 14 14 6 6 10 10 14 14 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 10 13 14 10 13 14 10 13 14 7 15 16 7 15 16 7 15 16 3 12 3 12 3 12 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 4 11 4 11 4 11 7 17 18 7 17 18 7 17 18 5 19 5 19 5 19 4 7 4 -162.846 72.2595 -45.5215 -38.197 -163.0916 79.1275 66.9766 -57.9179 -175.6989 -178.1963 65.6656 -61.8368 58.64 -57.4982 174.9994 -52.29 -168.4282 64.0694 -29.0436 160.9533 99.8841 -70.1189 -154.9032 35.0938 177.3244 -66.3289 61.3659 -58.7692 57.5775 -174.7278 52.1321 168.4789 -63.8264 161.6773 42.8854 -78.6871 36.6385 -82.1533 156.2742 -68.7729 172.4352 50.8627 29.7499 -159.9185 154.8337 -34.8347 -98.7464 71.5852 0.9738 118.3554 -119.3407 124.4568 -118.1615 4.1423 -112.8495 4.5321 126.836 126.3761 -54.4104 8.9087 -171.8778 -116.0906 63.123 0.2536 -169.6414 169.7839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.89699999999993 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,4,3,2,1,5/CRV:2.3,5.3,6.3,13.1/rA:19ClClClClO1CCCCCC3C3C3HHHHHH/rB:;;;;s1;s2;s6;s6s7;s7s8;s3s6;s4s7s11;s5s8;s8;s9;s9;s10;s10;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.444060 0.000000 3.337369 5.457292 0.000000 5.462450 3.334167 3.431856 0.000000 4.597434 5.362059 4.112822 4.644772 0.000000 1.746508 3.902752 2.833662 3.962845 3.493663 0.000000 3.900915 1.744711 3.961066 2.830647 3.921951 2.236789 0.000000 2.789985 4.025189 3.778411 4.417385 2.403157 1.554006 2.427202 0.000000 2.746149 2.748947 3.889893 3.894499 4.511776 1.539884 1.537295 2.375815 0.000000 4.037132 2.780469 4.410872 3.739733 2.808791 2.429464 1.549181 1.560280 2.384857 0.000000 2.783235 3.873643 1.692689 2.730169 3.526521 1.510490 2.294041 2.508043 2.309258 2.878247 0.000000 3.877541 2.780299 2.730465 1.692057 3.777232 2.296753 1.507439 2.887878 2.312126 2.482049 1.337617 0.000000 3.447076 5.176124 3.679924 4.778034 1.226510 2.553817 3.561252 1.498397 3.740887 2.547221 2.982226 3.539226 0.000000 2.912646 4.539481 4.699686 5.444790 3.077618 2.204642 3.139980 1.097436 2.773195 2.181778 3.471190 3.873616 2.106583 0.000000 3.052566 3.054018 4.874471 4.876528 4.938745 2.217824 2.215273 2.612815 1.097341 2.632733 3.322861 3.324081 4.099544 2.566720 0.000000 3.018562 3.025775 3.970445 3.983238 5.434479 2.223408 2.220944 3.396096 1.099045 3.401783 2.608601 2.615186 4.665329 3.801178 1.784976 0.000000 4.578333 2.884297 5.448103 4.650655 3.532378 3.160332 2.193592 2.178953 2.797522 1.097481 3.873107 3.445536 3.252365 2.275032 2.610139 3.822917 0.000000 4.856067 3.180302 4.604744 3.551989 2.382813 3.219573 2.205013 2.253135 3.355592 1.094687 3.275007 2.718422 2.632024 2.969546 3.712750 4.291843 1.768954 0.000000 3.230461 6.111042 3.769390 5.572963 2.025648 2.923067 4.431202 2.214316 4.309888 3.547369 3.448514 4.297937 1.103170 2.521255 4.626769 5.141733 4.184152 3.731623 0.000000 0.6188315 0.4357330 0.3845093 -10.00822 -10.00431 -9.99760 -9.98280 -9.98218 -9.94898 -9.93692 -9.92766 -9.21821 -9.21671 -9.20306 -9.19488 -7.04373 -7.04227 -7.03015 -7.02914 -7.02868 -7.02856 -7.02757 -7.02040 -7.01462 -7.01458 -7.00650 -7.00633 -0.99605 -0.91058 -0.84466 -0.84123 -0.81221 -0.78280 -0.73023 -0.67309 -0.66147 -0.59791 -0.55463 -0.53560 -0.49459 -0.49070 -0.48196 -0.46427 -0.42858 -0.41863 -0.41471 -0.39431 -0.38830 -0.38467 -0.36405 -0.35946 -0.35610 -0.35037 -0.33553 -0.32204 -0.29674 -0.29364 -0.29109 -0.28386 -0.27628 -0.26504 -0.22870 -0.22375 -0.09396 -0.05792 -0.04216 0.01960 0.02804 0.03567 0.06915 0.07702 0.08815 0.09626 0.11938 0.12063 0.13932 0.15189 0.15426 0.17222 0.18648 0.19552 0.21374 0.21819 0.22816 0.25069 0.27680 0.27978 0.30379 0.31858 0.32911 0.33919 0.34503 0.34781 0.36329 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73738 -100.73590 -100.72190 -100.71370 -18.78750 -10.00822 -10.00431 -9.99760 -9.98280 -9.98218 -9.94898 -9.93692 -9.92766 -9.21821 -9.21671 -9.20306 -9.19488 -7.04373 -7.04227 -7.03015 -7.02914 -7.02868 -7.02856 -7.02757 -7.02040 -7.01462 -7.01458 -7.00650 -7.00633 -0.99605 -0.91058 -0.84466 -0.84123 -0.81221 -0.78280 -0.73023 -0.67309 -0.66147 -0.59791 -0.55463 -0.53560 -0.49459 -0.49070 -0.48196 -0.46427 -0.42858 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22404 0.97462 1.00951 1.08613 0.92613 1.79398 1.80031 1.79458 0.22773 0.22712 0.22777 0.81556 0.89710 0.82245 0.74181 0.86779 0.76322 0.74382 1.22404 0.97459 1.00949 1.08656 0.92419 1.78482 1.80145 1.80264 0.22839 0.22713 0.22713 0.70038 0.91059 0.92457 0.53701 0.90494 0.93839 0.74382 1.22402 0.97484 1.00871 1.09721 0.91198 1.79838 1.79005 1.80017 0.22693 0.22776 0.22695 0.87653 0.76869 0.89739 0.81571 0.66208 0.85482 0.74383 1.22402 0.97481 1.00879 1.09867 0.90674 1.79570 1.80091 1.79197 0.22716 0.22682 0.22761 0.84241 0.90761 0.79297 0.75917 0.87140 0.69805 1.13253 0.85914 0.98221 0.84619 1.30999 0.95809 1.10638 0.41757 0.32789 0.21364 1.17437 0.81380 0.71390 0.73810 0.85012 0.87607 0.85334 0.09187 0.06026 0.08583 1.17435 0.81383 0.71472 0.72008 0.79776 0.89216 0.89625 0.04102 0.07779 0.10228 1.17429 0.81398 0.72861 0.57126 0.88609 0.85072 0.91403 0.04819 0.06084 0.06992 1.17435 0.81399 0.73104 0.60937 0.82752 0.94060 0.88299 0.06596 0.33410 0.08738 1.17427 0.81414 0.72305 0.63446 0.81809 0.88763 0.96478 0.04528 0.14523 0.25911 1.17427 0.81390 0.73698 0.57595 0.90010 0.83898 0.88504 -0.00650 0.04400 0.10948 1.17430 0.81388 0.74106 0.56153 0.89413 0.87923 0.84265 0.00297 0.06676 0.06240 1.17460 0.81388 0.79814 0.48156 0.95011 0.68362 0.86583 0.14269 0.15537 0.05560 0.51187 0.19117 0.51541 0.21983 0.51168 0.17956 0.51500 0.22386 0.50982 0.19637 0.51617 0.28548 0.6124 -1.1499 -2.6923 2.9910 -105.5368 -101.5692 -107.2488 -1.8517 -2.4912 4.9931 -0.7519 3.2158 -2.4639 -1.8517 -2.4912 4.9931 63.3357 -70.9663 -4.3237 15.6494 -18.5905 1.5532 -1.9639 -14.7550 -2.7732 10.2125 -1840.0609 -1153.6109 -1045.8590 -105.7701 81.2583 -89.4032 -37.3951 69.0313 -30.8625 -504.7578 -496.7504 -369.6715 -3.6270 22.9774 -19.9892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,4,3,2,1,5/CRV:2.3,5.3,6.3,13.1/rA:19ClClClClO1CCCCCC3C3C3HHHHHH/rB:;;;;s1;s2;s6;s6s7;s7s8;s3s6;s4s7s11;s5s8;s8;s9;s9;s10;s10;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.714359 0.000000 3.446832 5.669506 0.000000 5.670927 3.441283 3.550710 0.000000 4.687863 5.599789 4.132975 4.774683 0.000000 1.855850 4.025323 2.930846 4.061566 3.628631 0.000000 4.030552 1.853923 4.068973 2.928498 4.096852 2.237144 0.000000 2.889401 4.144862 3.792721 4.449761 2.456709 1.591038 2.442072 0.000000 2.894429 2.888222 4.065612 4.062000 4.677452 1.554662 1.556777 2.423897 0.000000 4.164713 2.873006 4.456474 3.760328 2.931068 2.460334 1.571443 1.568257 2.431793 0.000000 2.876399 4.003032 1.777478 2.824420 3.680479 1.531226 2.324598 2.526988 2.376791 2.911921 0.000000 4.008553 2.870861 2.829613 1.773493 3.966260 2.321121 1.532374 2.909547 2.376914 2.506874 1.363019 0.000000 3.470316 5.336276 3.600997 4.804716 1.252138 2.603248 3.629004 1.525144 3.816492 2.615056 3.006181 3.593992 0.000000 2.923297 4.679945 4.690959 5.496878 3.113085 2.186128 3.157886 1.108785 2.774505 2.229021 3.466912 3.895101 2.134388 0.000000 3.202627 3.197203 5.035258 5.030580 5.052200 2.232724 2.231642 2.646188 1.102117 2.661057 3.383818 3.382826 4.154688 2.557827 0.000000 3.163493 3.158918 4.178391 4.179612 5.600906 2.225544 2.233120 3.438099 1.099385 3.442725 2.663830 2.667736 4.727431 3.797469 1.816770 0.000000 4.746710 2.936902 5.516567 4.658514 3.632176 3.215634 2.204373 2.226743 2.848763 1.101961 3.920990 3.467399 3.347218 2.387228 2.653795 3.871310 0.000000 4.934712 3.277682 4.554830 3.493738 2.471358 3.220163 2.237662 2.222656 3.400485 1.101866 3.258880 2.709087 2.651577 3.007690 3.749344 4.328153 1.794042 0.000000 3.108694 6.227038 3.535758 5.522886 2.067365 2.880163 4.433370 2.233883 4.305561 3.602630 3.351582 4.259002 1.117665 2.559332 4.632497 5.104583 4.301015 3.751244 0.000000 0.5984409 0.4071590 0.3588826 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 5671 NPrTT= 26852 LenC2= 5039 LenP2D= 16123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.35D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2222.79832252313 -2222.77671937423 0.021603148905 -2222.92723396527 -0.150514591046 -2222.92473698290 0.002496982371 -2222.99479775602 -0.070060773114 -2222.99736802979 -0.002570273777 -2222.99755967521 -0.000191645410 -2222.99758096977 -0.000021294565 -2222.99758726312 -0.000006293351 -2222.99778563777 -0.000198374652 -2222.99778579070 -0.000000152925 -2222.99778548152 0.000000309178 -2222.99778598356 -0.000000502041 -2222.99778599988 -0.000000016318 -2222.99778599996 -0.000000000078 -2222.99778600003 -0.000000000068 -2222.99778600004 -0.000000000018 -2222.99778600 17 2.217229706361e+03 -7.866646993397e+03 2.125647834001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699029. IVT= 111504 IEndB= 111504 NGot= 983040000 MDV= 867020572 LenX= 867020572 LenY= 866989855 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40947166e-01 -4.52407341e-01 -1.05923405e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.035875318 0.019050755 -0.025630251 -0.045637333 -0.013827707 -0.001290391 0.023566564 0.034523159 0.019132840 -0.025948122 0.013435947 0.033393089 -0.005849929 -0.010541367 0.039419138 -0.026057763 -0.010347640 0.000525967 0.027201267 0.004005632 -0.009148897 -0.007572527 -0.011000426 0.012558080 -0.003436821 -0.003279834 -0.014192378 -0.000885084 -0.008152298 -0.001571869 0.002470140 -0.012975607 -0.011073457 0.000703802 -0.011122249 -0.012032762 0.011703981 0.007132825 -0.020693649 0.003957878 0.001908591 -0.008338408 0.001281774 -0.004796218 -0.001781300 0.000426454 0.002488722 0.001963793 -0.004738895 -0.002507277 -0.002108750 0.004432096 0.001422592 0.004900335 0.008507197 0.004582401 -0.004031129 0.045637333 0.015737582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2223.02128591813 -2223.02134412309 -0.000058204962 -2223.02134470393 -0.000000580839 -2223.02134479320 -0.000000089270 -2223.02134500240 -0.000000209202 -2223.02134501324 -0.000000010834 -2223.02134501349 -0.000000000253 -2223.02134501356 -0.000000000068 -2223.02134501365 -0.000000000091 -2223.02134501358 0.000000000066 -2223.02134501 10 2.216076635168e+03 -7.794697251379e+03 2.090342531064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699029. IVT= 111504 IEndB= 111504 NGot= 983040000 MDV= 867020572 LenX= 867020572 LenY= 866989855 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.439386 0.453168 0.478123 0.497145 0.502503 0.505167 0.527897 0.534327 0.585394 0.599131 0.639605 0.650642 0.664206 0.669824 0.677053 0.692232 0.710092 0.713345 0.720677 0.740929 0.752879 0.765608 0.786030 0.822114 0.849076 0.865233 0.908927 0.948791 0.975447 0.980212 1.000211 1.011571 1.019299 1.072700 1.118885 1.132738 1.181206 1.195802 1.235430 1.288088 1.301559 1.418328 1.627204 5.816967 5.850157 5.853464 5.860025 5.867960 5.884260 5.886741 5.888427 5.901381 5.909048 5.920012 5.934032 8.681147 8.818015 8.908136 8.945127 22.317272 22.438397 22.514210 22.548250 22.574778 22.609677 22.631258 22.673659 41.482220 217.566039 217.729816 217.828486 217.881021 137.016817 137.016810 137.016859 137.016857 29.117265 15.959344 15.959340 15.955748 15.954389 15.955618 15.956228 15.955180 15.956630 21.398684 21.398625 21.398350 21.398313 20.478856 20.478733 20.497973 20.498957 20.497974 20.498973 20.479233 20.479106 20.497601 20.497680 20.497590 20.497730 2.677595 1.538598 2.462619 2.573242 2.900094 2.809635 1.736712 1.985209 2.034038 1.848317 1.572113 1.633261 1.233535 1.843471 1.896952 1.168638 1.906667 1.763533 1.725195 1.505270 1.919172 2.058377 1.393432 1.621303 1.722270 1.803612 1.595416 2.261038 2.356698 2.384477 2.358639 2.347281 2.391745 2.387414 2.024941 2.266343 2.065726 2.711132 1.851101 2.807538 2.808022 2.897492 1.479365 1.482966 1.344563 1.499411 1.571524 1.389728 1.442944 1.347103 1.516061 1.100370 1.419894 1.496826 1.604749 1.783026 1.361980 1.644046 1.642266 1.826044 1.492516 1.937102 1.970812 1.933326 2.220230 1.840880 2.002649 2.374062 2.110185 2.286972 1.912182 2.105523 2.215107 2.033448 2.479864 2.743372 2.838867 2.306615 2.316687 2.168462 2.308370 2.843747 2.666141 2.874827 2.787566 3.021441 2.778222 2.837183 3.052280 2.902551 3.059533 2.949597 3.113248 2.861063 3.329061 2.969305 2.748966 2.902187 2.983811 3.068888 3.223611 3.014951 3.269313 3.342362 3.079610 3.398735 2.834247 3.661772 2.852081 2.851502 3.065225 3.686233 3.564006 3.001109 3.449350 4.993988 16.525024 16.518381 16.523060 16.581673 16.513595 16.518221 16.567771 16.520307 16.554441 16.560030 16.534974 16.508613 34.802482 34.898091 34.935036 34.983240 57.406353 57.403515 57.412496 57.422033 57.409358 57.369342 57.374747 57.396265 105.846395 561.784740 561.978596 562.077450 562.138765 2.216076635168D+03 PT1145.100S Mon Jan 8 10:03:59 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl O C C C C C C C C H H H H H H 0.056346 0.049885 0.093939 0.101351 -0.153634 -0.257658 -0.230247 -0.117932 -0.467288 -0.466038 -0.072203 -0.038905 -0.121401 0.296960 0.264768 0.308765 0.261139 0.293806 0.198346 0.00000 -10.02429 -10.01583 -10.01243 -9.99975 -9.99927 -9.96082 -9.95129 -9.93964 -9.21888 -9.21678 -9.20165 -9.19320 -7.04508 -7.04302 -7.03094 -7.02997 -7.02883 -7.02782 -7.02756 -7.01916 -7.01355 -7.01348 -7.00509 -7.00497 -0.98418 -0.89607 -0.82227 -0.81865 -0.79151 -0.76825 -0.72928 -0.67935 -0.66790 -0.59997 -0.55273 -0.53612 -0.49081 -0.48675 -0.47803 -0.46005 -0.42023 -0.41398 -0.41080 -0.39232 -0.38597 -0.37584 -0.36842 -0.35900 -0.35515 -0.34396 -0.33751 -0.31654 -0.29710 -0.29415 -0.29111 -0.28521 -0.27781 -0.27191 -0.23838 -0.22911 -0.10284 -0.08380 -0.07399 -0.02291 -0.01671 -0.00881 0.05830 0.06643 0.07908 0.08507 0.10731 0.11245 0.12406 0.13820 0.14284 0.16396 0.18105 0.18958 0.20173 0.20427 0.22389 0.25049 0.27261 0.27435 0.29709 0.30503 0.31376 0.32487 0.32901 0.33443 0.36029 0.37273 0.37656 0.39755 0.40915 0.42031 0.42699 0.43939 0.45317 0.47812 0.49714 0.50250 0.50517 0.52790 0.53433 0.58539 0.59913 0.63960 0.65064 0.66421 0.66982 0.67705 0.69223 0.71009 0.71334 0.72068 0.74093 0.75288 0.76561 0.78603 0.82211 0.84908 0.86523 0.90893 0.94879 0.97545 0.98021 1.00021 1.01157 1.01930 1.07270 1.11889 1.13274 1.18121 1.19580 1.23543 1.28809 1.30156 1.41833 1.62720 5.81697 5.85016 5.85346 5.86002 5.86796 5.88426 5.88674 5.88843 5.90138 5.90905 5.92001 5.93403 8.68115 8.81802 8.90814 8.94513 22.31727 22.43840 22.51421 22.54825 22.57478 22.60968 22.63126 22.67366 41.48222 217.56604 217.72982 217.82849 217.88102 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74018 -100.73805 -100.72277 -100.71429 -18.79268 -10.02429 -10.01583 -10.01243 -9.99975 -9.99927 -9.96082 -9.95129 -9.93964 -9.21888 -9.21678 -9.20165 -9.19320 -7.04508 -7.04302 -7.03094 -7.02997 -7.02883 -7.02782 -7.02756 -7.01916 -7.01355 -7.01348 -7.00509 -7.00497 -0.98418 -0.89607 -0.82227 -0.81865 -0.79151 -0.76825 -0.72928 -0.67935 -0.66790 -0.59997 -0.55273 -0.53612 -0.49081 -0.48675 -0.47803 -0.46005 -0.42023 -0.41398 -0.41080 -0.39232 -0.38597 -0.37584 -0.36842 -0.35900 -0.35515 -0.34396 -0.33751 -0.31654 -0.29710 -0.29415 -0.29111 -0.28521 -0.27781 -0.27191 -0.23838 -0.22911 -0.10284 -0.08380 -0.07399 -0.02291 -0.01671 -0.00881 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-0.81872 -0.48727 0.36683 -0.41567 -0.72853 0.04929 0.70895 -0.25756 0.91936 0.34040 0.06835 2.79580 -0.26604 -1.62702 0.97614 0.00775 0.03107 -0.45735 -0.21958 0.35126 -1.39582 -0.02485 0.03945 -0.05370 -0.00107 -0.08710 -0.12625 -0.01570 0.02050 0.00498 0.01228 -0.09863 0.06033 -0.00635 0.00317 -0.05623 -0.01075 -0.06736 -0.10843 0.04985 0.07616 0.01963 0.01735 0.00239 -0.02845 -0.11266 0.00013 -0.00148 -0.01203 -0.00196 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22400 0.97488 1.00998 1.08969 0.92233 1.79149 1.80022 1.79556 0.22834 0.22751 0.22805 0.77846 0.89128 0.83016 0.73885 0.89854 0.81835 0.74384 1.22401 0.97485 1.00998 1.09004 0.92226 1.78340 1.80117 1.80274 0.22901 0.22749 0.22742 0.67543 0.90291 0.92211 0.57282 0.92652 0.96119 0.74385 1.22398 0.97524 1.00890 1.10022 0.91616 1.79690 1.79135 1.79878 0.22734 0.22802 0.22733 0.85375 0.78031 0.87629 0.81625 0.72997 0.85150 0.74385 1.22398 0.97522 1.00888 1.10146 0.91135 1.79621 1.80139 1.78946 0.22743 0.22708 0.22815 0.84484 0.90992 0.75653 0.80052 0.90314 0.69003 1.13259 0.85910 0.98455 0.85808 1.28587 0.98587 1.08000 0.42515 0.33077 0.22585 1.17457 0.81379 0.71531 0.76472 0.81176 0.85351 0.82799 0.11087 0.04741 0.09104 1.17454 0.81382 0.71589 0.75142 0.75116 0.87163 0.87863 0.08654 0.05161 0.07189 1.17436 0.81401 0.72771 0.59009 0.87855 0.83634 0.90284 0.04867 0.06031 0.07414 1.17436 0.81403 0.73266 0.62669 0.81989 0.94477 0.87706 0.07081 0.33129 0.07955 1.17430 0.81416 0.72378 0.64758 0.80996 0.88407 0.96053 0.05372 0.14911 0.25598 1.17443 0.81393 0.73612 0.63148 0.86988 0.81722 0.86061 -0.03686 0.06923 0.09020 1.17445 0.81392 0.73946 0.62184 0.87564 0.85554 0.80976 -0.00949 0.07399 0.05072 1.17467 0.81392 0.79858 0.49467 0.91685 0.70315 0.84392 0.15036 0.15938 0.05561 0.50630 0.20244 0.51094 0.22829 0.50955 0.18504 0.51150 0.21997 0.50656 0.20430 0.50791 0.29246 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl O C C C C C C C C H H H H H H 0.008470 0.002812 0.053869 0.060557 -0.167826 -0.210965 -0.167138 -0.107006 -0.471109 -0.473218 -0.026251 -0.005834 -0.111109 0.291263 0.260771 0.305415 0.268531 0.289138 0.199631 0.00000 1.98777331e-01 -4.70679379e-01 -1.11717426e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5052 -1.1963 -2.8396 3.1224 -107.5887 -102.7961 -107.2911 -1.1870 -2.5357 5.6035 -1.6967 3.0959 -1.3992 -1.1870 -2.5357 5.6035 61.3280 -68.0127 -10.0443 13.1393 -15.3198 -0.7678 -4.9312 -13.1699 -5.7906 12.0991 -2000.8490 -1160.7778 -1113.0223 -122.2212 78.8223 -108.0022 -42.6451 71.9954 -35.2202 -534.0774 -537.0710 -382.8108 -2.9695 23.6945 -26.0727 0 -2223.021345 4.662E-9 7.873E-5 -1.261453,2.3016934,-1.0402404,-0.8824685,-1.8852414,4.1660734 C01 [X(C8H6Cl4O1)] 0.1987773 -0.4706794 -1.1171743 @ -0.000012965 0.000004689 0.000031837 0.000056420 0.000026052 0.000018826 0.000094003 0.000094162 0.000039835 -0.000104295 0.000030834 0.000099246 -0.000010029 -0.000012020 -0.000004047 0.000122129 -0.000160258 -0.000155236 -0.000180613 -0.000104991 -0.000137317 -0.000125310 0.000072814 -0.000044777 0.000023210 0.000035580 0.000092740 0.000058952 -0.000020755 0.000002762 -0.000211916 -0.000052629 0.000087180 0.000219431 0.000082301 -0.000139149 0.000074902 0.000004034 0.000037947 0.000029654 -0.000016560 0.000004940 0.000003587 -0.000003107 0.000029267 0.000002943 -0.000011464 0.000019365 0.000001085 0.000022155 0.000004352 -0.000017338 0.000024413 -0.000011977 -0.000023851 -0.000015250 0.000024207 253.89699999999993 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,4,3,2,1,5/CRV:2.3,5.3,6.3,13.1/rA:19ClClClClO1CCCCCC3C3C3HHHHHH/rB:;;;;s1;s2;s6;s6s7;s7s8;s3s6;s4s7s11;s5s8;s8;s9;s9;s10;s10;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000227063 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.89699999999993 0 1 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,4,3,2,1,5/CRV:2.3,5.3,6.3,13.1/rA:19ClClClClO1CCCCCC3C3C3HHHHHH/rB:;;;;s1;s2;s6;s6s7;s7s8;s3s6;s4s7s11;s5s8;s8;s9;s9;s10;s10;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26674.inp" -scrdir="/scratch/" chk=000227063-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 000227063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000515 0.000102 0.008523 0.002427 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.549690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1265.2567893131 174 384 174 65 65 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,4,3,2,1,5/CRV:2.3,5.3,6.3,13.1/rA:19ClClClClO1CCCCCC3C3C3HHHHHH/rB:;;;;s1;s2;s6;s6s7;s7s8;s3s6;s4s7s11;s5s8;s8;s9;s9;s10;s10;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.714359 0.000000 3.446832 5.669506 0.000000 5.670927 3.441282 3.550710 0.000000 4.687863 5.599788 4.132976 4.774683 0.000000 1.855850 4.025323 2.930846 4.061566 3.628631 0.000000 4.030551 1.853923 4.068973 2.928498 4.096852 2.237143 0.000000 2.889401 4.144862 3.792721 4.449760 2.456708 1.591038 2.442071 0.000000 2.894429 2.888223 4.065612 4.062000 4.677453 1.554662 1.556776 2.423898 0.000000 4.164713 2.873005 4.456474 3.760327 2.931068 2.460333 1.571443 1.568257 2.431793 0.000000 2.876399 4.003033 1.777478 2.824420 3.680479 1.531227 2.324598 2.526988 2.376792 2.911921 0.000000 4.008553 2.870861 2.829613 1.773493 3.966260 2.321120 1.532373 2.909547 2.376914 2.506873 1.363018 0.000000 3.470316 5.336276 3.600997 4.804715 1.252138 2.603247 3.629004 1.525143 3.816492 2.615056 3.006180 3.593991 0.000000 2.923297 4.679945 4.690959 5.496877 3.113084 2.186127 3.157886 1.108785 2.774505 2.229022 3.466912 3.895100 2.134388 0.000000 3.202627 3.197203 5.035257 5.030579 5.052200 2.232723 2.231641 2.646188 1.102117 2.661056 3.383818 3.382825 4.154687 2.557827 0.000000 3.163494 3.158918 4.178391 4.179612 5.600905 2.225544 2.233119 3.438099 1.099385 3.442724 2.663830 2.667735 4.727430 3.797470 1.816770 0.000000 4.746710 2.936901 5.516568 4.658514 3.632176 3.215634 2.204374 2.226743 2.848764 1.101962 3.920990 3.467399 3.347219 2.387228 2.653795 3.871310 0.000000 4.934711 3.277682 4.554830 3.493737 2.471357 3.220162 2.237662 2.222655 3.400485 1.101866 3.258880 2.709086 2.651576 3.007689 3.749344 4.328152 1.794043 0.000000 3.108694 6.227038 3.535759 5.522886 2.067365 2.880163 4.433370 2.233884 4.305561 3.602630 3.351582 4.259002 1.117665 2.559332 4.632498 5.104583 4.301016 3.751244 0.000000 C8H6Cl4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:10,13,9,8,12,11,7,6,4,3,2,1,5/CRV:2.3,5.3,6.3,13.1/rA:19ClClClClO1CCCCCC3C3C3HHHHHH/rB:;;;;s1;s2;s6;s6s7;s7s8;s3s6;s4s7s11;s5s8;s8;s9;s9;s10;s10;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.5984410 0.4071590 0.3588826 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= 5671 NPrTT= 26852 LenC2= 5039 LenP2D= 16123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.35D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 167 167 167 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2222.83558384991 -2222.48324421579 0.352339634116 -2222.84390798933 -0.360663773539 -2222.96852866973 -0.124620680403 -2223.01231216106 -0.043783491330 -2223.02075114763 -0.008438986566 -2223.02088674619 -0.000135598560 -2223.02115815931 -0.000271413119 -2223.02117039903 -0.000012239721 -2223.02117457738 -0.000004178353 -2223.02133557290 -0.000160995518 -2223.02133579954 -0.000000226638 -2223.02133574737 0.000000052171 -2223.02133588168 -0.000000134319 -2223.02133588920 -0.000000007519 -2223.02133588946 -0.000000000255 -2223.02133588952 -0.000000000063 -2223.02133588956 -0.000000000043 -2223.02133588953 0.000000000038 -2223.02133589 19 2.216076578608e+03 -7.794696993993e+03 2.090342290183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699309. IVT= 111784 IEndB= 111784 NGot= 939524096 MDV= 823504388 LenX= 823504388 LenY= 823473671 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= 15225 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118593488. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.18D-14 1.67D-09 XBig12= 2.49D+02 9.97D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.18D-14 1.67D-09 XBig12= 8.30D+01 3.55D+00. 57 vectors produced by pass 2 Test12= 1.18D-14 1.67D-09 XBig12= 5.91D-01 1.53D-01. 57 vectors produced by pass 3 Test12= 1.18D-14 1.67D-09 XBig12= 1.47D-03 4.74D-03. 54 vectors produced by pass 4 Test12= 1.18D-14 1.67D-09 XBig12= 4.12D-07 6.82D-05. 9 vectors produced by pass 5 Test12= 1.18D-14 1.67D-09 XBig12= 4.35D-11 7.72D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.67D-09 XBig12= 9.38D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 294 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.178 1.628 110.497 -7.563 5.113 92.155 284.284 0.871 188.019 -30.734 18.428 157.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.900S Mon Jan 8 10:07:54 2018 -100.74018 -100.73806 -100.72276 -100.71430 -18.79268 -10.02429 -10.01583 -10.01243 -9.99976 -9.99928 -9.96081 -9.95129 -9.93964 -9.21888 -9.21680 -9.20165 -9.19320 -7.04508 -7.04303 -7.03093 -7.02997 -7.02885 -7.02783 -7.02756 -7.01917 -7.01354 -7.01348 -7.00510 -7.00497 -0.98418 -0.89608 -0.82228 -0.81865 -0.79152 -0.76825 -0.72928 -0.67936 -0.66790 -0.59997 -0.55273 -0.53612 -0.49081 -0.48675 -0.47803 -0.46005 -0.42023 -0.41398 -0.41080 -0.39232 -0.38597 -0.37584 -0.36842 -0.35900 -0.35515 -0.34397 -0.33751 -0.31654 -0.29710 -0.29416 -0.29111 -0.28521 -0.27781 -0.27191 -0.23838 -0.22911 -0.10284 -0.08381 -0.07400 -0.02291 -0.01671 -0.00881 0.05831 0.06643 0.07908 0.08507 0.10732 0.11246 0.12407 0.13820 0.14284 0.16394 0.18104 0.18957 0.20172 0.20427 0.22389 0.25047 0.27262 0.27436 0.29703 0.30502 0.31377 0.32490 0.32901 0.33443 0.36031 0.37274 0.37658 0.39752 0.40917 0.42032 0.42700 0.43940 0.45317 0.47812 0.49715 0.50250 0.50516 0.52790 0.53432 0.58538 0.59915 0.63952 0.65062 0.66414 0.66982 0.67706 0.69225 0.71011 0.71336 0.72069 0.74087 0.75287 0.76551 0.78603 0.82213 0.84905 0.86524 0.90891 0.94878 0.97543 0.98022 1.00021 1.01156 1.01929 1.07271 1.11889 1.13275 1.18122 1.19581 1.23541 1.28809 1.30155 1.41833 1.62722 5.81695 5.85016 5.85345 5.86002 5.86795 5.88425 5.88673 5.88843 5.90135 5.90904 5.92000 5.93401 8.68114 8.81801 8.90812 8.94511 22.31727 22.43840 22.51421 22.54825 22.57478 22.60968 22.63126 22.67365 41.48222 217.56604 217.72981 217.82848 217.88102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl O C C C C C C C C H H H H H H 0.008409 0.002802 0.053792 0.060584 -0.167810 -0.211046 -0.167214 -0.106785 -0.471024 -0.473232 -0.026060 -0.005918 -0.111172 0.291196 0.260770 0.305405 0.268524 0.289157 0.199622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl O C C C C C C C C 0.008409 0.002802 0.053792 0.060584 -0.167810 -0.211046 -0.167214 0.184411 0.095150 0.084449 -0.026060 -0.005918 0.088450 0.00000 2.64945131e-01 -1.13070332e+00 -4.00838786e-01 1.49177676e+02 1.62813085e+00 1.10496709e+02 -7.56262216e+00 5.11283124e+00 9.21552372e+01 -9.2001 -0.0024 -0.0017 0.0020 8.0304 9.3534 55.4930 76.3222 108.6214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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