Gaussian 09 GINC-KIMIK2020 CBGUSER 000263632 EM64L-G09RevD.01 6-Mar-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 210.4219999999999 0 1 AuxInfo=1/0/N:7,8,9,6,10,11,1,2,3,5,4/E:(1,2)(7,8,9)/CRV:5.3,10.1/rA:18ClClClOO1CCCCC3CHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30449.inp" -scrdir="/scratch/" chk=000263632.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 000263632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 11 9 10 10 7 8 9 12 8 13 14 15 16 17 18 11 1.745 1.7492 1.7495 1.4714 1.3585 1.1993 1.5224 1.5227 1.5058 1.0987 1.5115 1.092 1.0881 1.0886 1.088 1.1044 1.1072 1.5407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 8 9 6 6 8 8 13 6 6 7 7 15 4 4 4 6 6 17 4 4 5 1 1 1 2 2 3 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 9 12 9 12 12 13 14 13 14 14 15 16 15 16 16 6 17 18 17 18 18 5 11 11 2 3 10 3 10 10 117.6114 119.7922 117.9546 118.9622 118.5664 112.5397 119.1926 119.2957 119.9719 119.9526 110.3287 119.0044 119.9439 119.8011 119.6201 110.3759 108.7054 108.9004 100.5347 114.0247 112.887 110.8485 126.6229 106.756 126.6124 109.5093 109.496 109.5279 109.3599 109.4318 109.5024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 9 12 12 9 9 12 12 7 7 7 8 8 8 12 12 12 13 13 14 14 4 4 4 5 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 9 9 9 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 11 6 17 18 5 11 13 14 13 14 15 16 15 16 4 17 18 4 17 18 4 17 18 15 16 15 16 1 2 3 1 2 3 -83.6171 41.1511 157.6578 -4.1578 176.8698 -1.7766 -142.1117 141.7258 1.3907 140.8111 -0.3399 -2.3353 -143.4863 89.3255 -32.3662 -160.0369 158.7676 37.0759 -90.5948 -56.0052 -177.6968 54.6324 -142.975 -1.0525 -0.3032 141.6193 179.4628 -60.4801 59.3785 0.4903 120.5475 -119.5939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 4278 NPrTT= 20349 LenC2= 3817 LenP2D= 12219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.33D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00368 0.00705 0.01769 0.02165 0.02188 0.02964 0.03095 0.03419 0.03724 0.04911 0.05242 0.05476 0.08773 0.09944 0.10428 0.10935 0.11324 0.11619 0.13815 0.15398 0.16001 0.17261 0.21252 0.22186 0.22641 0.24970 0.25085 0.25515 0.25782 0.25826 0.26996 0.28328 0.30382 0.30886 0.31109 0.31719 0.32947 0.33218 0.33823 0.34564 0.34938 0.35033 0.35096 0.35651 0.36521 0.52970 1.00970 RFO step: Lambda=-1.00609779D-07. 1 2 0.00081570 0.00000041 0.00000033 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.47894 3.52374 3.52392 2.86140 2.58973 2.35339 2.90603 2.91511 2.84851 2.06901 2.89635 2.06604 2.06617 2.06563 2.06870 2.08733 2.08165 2.94144 2.04052 2.10163 2.04055 2.06047 2.03486 1.99714 2.05085 2.04975 2.06061 2.06349 2.00150 2.05209 2.05957 2.07394 2.05600 1.99337 1.93283 1.88919 1.78755 1.95432 1.96040 1.93154 2.20973 1.90960 2.16372 1.90605 1.90615 1.92784 1.90928 1.90796 1.90647 -1.60312 0.54542 2.58650 -0.03851 3.11967 -0.02649 -2.52588 2.53389 0.03449 2.44823 -0.05282 -0.03467 -2.53573 1.49120 -0.61918 -2.80519 2.70386 0.59348 -1.59253 -1.08268 3.09012 0.90411 -2.54168 -0.01052 -0.00381 2.52735 -3.13526 -1.03755 1.05104 0.02239 2.12010 -2.07449 0.00008 0.00001 0.00012 -0.00003 -0.00002 -0.00008 0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00001 0.00004 -0.00005 0.00002 0.00005 -0.00006 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00014 -0.00005 0.00003 0.00005 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00010 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00008 -0.00002 -0.00003 -0.00002 0.00007 0.00003 -0.00001 0.00007 -0.00002 -0.00002 0.00007 -0.00007 0.00005 0.00007 -0.00002 0.00004 -0.00009 0.00000 0.00005 -0.00005 0.00006 -0.00004 -0.00002 0.00021 -0.00009 -0.00012 0.00008 0.00010 -0.00014 0.00005 0.00003 -0.00012 -0.00003 0.00007 0.00005 0.00000 0.00003 0.00012 0.00017 0.00002 0.00008 0.00012 0.00010 0.00000 -0.00002 -0.00049 -0.00059 -0.00058 -0.00052 -0.00063 -0.00061 -0.00039 -0.00050 -0.00048 0.00018 0.00003 0.00012 -0.00003 0.00032 0.00036 0.00036 0.00036 0.00039 0.00040 0.00022 0.00003 0.00041 -0.00003 -0.00009 -0.00006 0.00010 -0.00004 0.00005 0.00000 -0.00013 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00014 -0.00006 0.00011 -0.00001 0.00013 -0.00017 -0.00002 0.00010 0.00016 -0.00015 -0.00013 0.00003 -0.00002 0.00010 0.00001 0.00001 -0.00009 0.00005 -0.00002 -0.00003 0.00009 -0.00002 -0.00008 -0.00002 0.00007 -0.00005 0.00003 -0.00006 0.00001 -0.00003 0.00032 -0.00028 -0.00086 -0.00073 -0.00084 0.00025 0.00019 0.00032 -0.00014 0.00046 0.00000 -0.00010 -0.00005 0.00000 0.00005 -0.00052 -0.00058 -0.00053 -0.00050 -0.00057 -0.00052 -0.00065 -0.00072 -0.00067 0.00019 0.00004 -0.00025 -0.00039 0.00075 0.00100 0.00099 0.00069 0.00094 0.00093 0.00008 -0.00002 0.00043 0.00002 -0.00009 -0.00005 0.00010 -0.00003 0.00007 0.00001 -0.00023 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00022 -0.00008 0.00008 -0.00002 0.00020 -0.00015 -0.00003 0.00016 0.00015 -0.00018 -0.00006 -0.00004 0.00004 0.00017 -0.00001 0.00005 -0.00018 0.00005 0.00003 -0.00008 0.00015 -0.00007 -0.00009 0.00020 -0.00002 -0.00017 0.00011 0.00004 -0.00012 0.00002 0.00035 -0.00040 -0.00089 -0.00065 -0.00079 0.00024 0.00022 0.00045 0.00004 0.00049 0.00008 0.00002 0.00005 0.00000 0.00003 -0.00101 -0.00118 -0.00112 -0.00102 -0.00119 -0.00113 -0.00105 -0.00122 -0.00116 0.00036 0.00007 -0.00012 -0.00042 0.00107 0.00135 0.00135 0.00105 0.00133 0.00133 3.47902 3.52371 3.52435 2.86142 2.58964 2.35334 2.90613 2.91508 2.84858 2.06902 2.89612 2.06602 2.06615 2.06564 2.06867 2.08733 2.08167 2.94166 2.04044 2.10171 2.04053 2.06067 2.03471 1.99711 2.05102 2.04990 2.06043 2.06343 2.00146 2.05213 2.05973 2.07393 2.05605 1.99319 1.93288 1.88922 1.78747 1.95446 1.96034 1.93145 2.20993 1.90958 2.16355 1.90616 1.90619 1.92771 1.90931 1.90831 1.90606 -1.60400 0.54476 2.58571 -0.03827 3.11989 -0.02604 -2.52585 2.53437 0.03457 2.44825 -0.05278 -0.03468 -2.53570 1.49020 -0.62036 -2.80630 2.70284 0.59229 -1.59366 -1.08373 3.08890 0.90295 -2.54131 -0.01046 -0.00393 2.52692 -3.13419 -1.03620 1.05239 0.02343 2.12143 -2.07317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000026 0.002717 0.000816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.283596e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 11 9 10 10 7 8 9 12 8 13 14 15 16 17 18 11 1.841 1.8647 1.8648 1.5142 1.3704 1.2454 1.5378 1.5426 1.5074 1.0949 1.5327 1.0933 1.0934 1.0931 1.0947 1.1046 1.1016 1.5565 -DE/DX = 0.0001|-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 = -0.0001|-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 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 9 7 7 8 8 9 6 6 8 8 13 6 6 7 7 15 4 4 4 6 6 17 4 4 5 1 1 1 2 2 3 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 9 12 9 12 12 13 14 13 14 14 15 16 15 16 16 6 17 18 17 18 18 5 11 11 2 3 10 3 10 10 116.9129 120.4143 116.9149 118.0562 116.5888 114.4277 117.5051 117.4421 118.064 118.229 114.6776 117.5762 118.0045 118.828 117.8002 114.2118 110.7431 108.2427 102.4191 111.974 112.3228 110.6691 126.6084 109.4123 123.9721 109.2086 109.2141 110.4569 109.3938 109.3182 109.2325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 10 10 10 9 9 9 9 12 12 9 9 12 12 7 7 7 8 8 8 12 12 12 13 13 14 14 4 4 4 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 9 9 9 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 6 17 18 5 11 13 14 13 14 15 16 15 16 4 17 18 4 17 18 4 17 18 15 16 15 16 1 2 3 1 2 -91.8519 31.2501 148.1954 -2.2066 178.7438 -1.5178 -144.7225 145.1811 1.9764 140.2731 -3.0266 -1.9867 -145.2865 85.4396 -35.4764 -160.7255 154.92 34.0039 -91.2451 -62.0332 177.0507 51.8017 -145.6274 -0.603 -0.2182 144.8063 -179.6372 -59.4472 60.2203 1.2827 121.4727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.4219999999999 AuxInfo=1/0/N:7,8,9,6,10,11,1,2,3,5,4/E:(1,2)(7,8,9)/CRV:5.3,10.1/rA:18ClClClOO1CCCCC3CHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.853739 0.000000 2.853732 2.854753 0.000000 3.873572 2.936069 2.925558 0.000000 2.920070 3.649117 3.644233 2.286474 0.000000 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22399 0.97467 1.01064 1.09401 0.89462 1.79617 1.80293 1.78911 0.22744 0.22670 0.22813 0.84492 0.93274 0.75355 0.77062 0.90217 0.57301 0.74386 1.22399 0.97458 1.01094 1.09304 0.89828 1.80325 1.78667 1.79828 0.22679 0.22847 0.22719 0.93542 0.72143 0.87241 0.91955 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2.2017 -4.5483 0.1674 1.5452 1.1622 133.2988 30.1350 -15.4320 45.1795 12.3228 -4.9525 37.6313 7.8622 -4.1301 -2.1135 -2763.9183 -479.2965 -560.8832 -70.2250 91.8804 -61.1450 -20.2523 77.5229 -9.0619 -529.7382 -558.7532 -167.6896 -5.2775 16.7473 -18.6092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.4219999999999 AuxInfo=1/0/N:7,8,9,6,10,11,1,2,3,5,4/E:(1,2)(7,8,9)/CRV:5.3,10.1/rA:18ClClClOO1CCCCC3CHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.020777 0.000000 3.020957 3.043633 0.000000 4.019450 3.060361 3.067159 0.000000 2.977564 3.780704 3.760327 2.337628 0.000000 5.903415 4.680282 5.546568 2.486301 3.498093 0.000000 5.851533 5.037931 6.261229 3.380819 3.392906 1.537806 0.000000 7.013444 6.104283 6.919927 3.875405 4.315155 1.542609 1.532685 0.000000 5.254789 4.429198 4.454183 1.514187 2.820681 1.507366 2.642727 2.615172 0.000000 2.795542 2.796462 2.795077 1.370426 1.245358 3.272910 3.607094 4.461820 2.459541 0.000000 1.840976 1.864682 1.864776 2.391408 2.477925 4.556695 4.907515 5.875773 3.816099 1.556541 0.000000 6.293443 4.532125 5.723483 2.811961 4.262602 1.094872 2.255638 2.256168 2.199068 3.780366 4.804931 0.000000 5.254883 5.027774 6.014773 3.394840 2.674294 2.261211 1.093299 2.262985 2.825345 3.231968 4.583531 3.145004 0.000000 6.181731 5.098630 6.807253 4.052204 4.095641 2.260542 1.093369 2.264921 3.543687 4.227862 5.316500 2.537529 1.840904 0.000000 7.956386 6.778220 7.802096 4.735531 5.357459 2.266198 2.271477 1.093084 3.506448 5.425891 6.766041 2.538921 3.162098 2.576919 0.000000 7.253790 6.722184 7.125575 4.192423 4.363718 2.272413 2.261098 1.094707 2.790046 4.691049 6.205317 3.151831 2.557618 3.153735 1.837036 0.000000 5.222623 5.028705 4.717709 2.135409 2.456876 2.176753 2.807336 2.755539 1.104567 2.560006 4.066091 3.117018 2.623990 3.852378 3.786255 2.536566 0.000000 5.988650 4.969128 4.633950 2.055149 3.761214 2.178753 3.558311 3.159330 1.101564 3.241693 4.406602 2.536388 3.869567 4.411563 3.863854 3.249664 1.814516 0.000000 1.1857954 0.3874809 0.3761402 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 20349 LenC2= 3784 LenP2D= 12062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.43D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1762.41991180005 -1762.08079169448 0.339120105562 -1762.55809819406 -0.477306499572 -1762.53902672790 0.019071466156 -1762.62086674753 -0.081840019629 -1762.65150443644 -0.030637688912 -1762.65224088360 -0.000736447158 -1762.65232200095 -0.000081117354 -1762.65232866499 -0.000006664031 -1762.65248293083 -0.000154265846 -1762.65248316790 -0.000000237066 -1762.65248311366 0.000000054240 -1762.65248325276 -0.000000139105 -1762.65248325418 -0.000000001414 -1762.65248325461 -0.000000000435 -1762.65248325463 -0.000000000020 -1762.65248325468 -0.000000000050 -1762.65248325 17 1.758025129922e+03 -6.070657337738e+03 1.601763076490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09224852e+00 1.34858176e-01 4.32996052e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.028653905 -0.006806860 -0.045366318 0.010253556 -0.049741821 0.025935109 -0.023435115 0.039650645 0.033366974 -0.005661726 -0.000549793 0.011516798 0.017405882 0.013572287 -0.065780221 -0.004013790 0.002123356 0.007687639 -0.005681348 -0.006248855 -0.015524027 0.015551058 0.001950701 0.001965285 0.006034444 0.004711627 0.009256852 -0.015380908 -0.009864633 0.052944662 0.022244151 0.009694350 -0.014416542 0.002561230 0.000933254 -0.001961171 -0.000109946 0.005111208 0.001926729 0.002722141 -0.005368997 0.003746203 0.000655051 -0.005449346 0.002152564 -0.003301391 0.006157511 -0.002090228 0.003257849 -0.000565014 -0.000970220 0.005552767 0.000690380 -0.004390087 0.065780221 0.018931022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1762.67500363869 -1762.67505628197 -0.000052643278 -1762.67505588254 0.000000399425 -1762.67505663594 -0.000000753394 -1762.67505669242 -0.000000056483 -1762.67505669881 -0.000000006392 -1762.67505669933 -0.000000000518 -1762.67505669941 -0.000000000080 -1762.67505669942 -0.000000000010 -1762.67505670 9 1.757067614885e+03 -6.003059705387e+03 1.568647260384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.731332 -100.731314 -100.731264 -18.834535 -18.796774 -10.092300 -10.071023 -9.978781 -9.929972 -9.918598 -9.911955 -9.210003 -9.209897 -9.209822 -7.037004 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0.07502 -0.40250 0.12108 -0.05327 -0.68825 -0.87375 1.46777 0.37472 -0.22891 -0.83160 -1.46520 -1.36534 0.00582 0.48079 -0.31829 -1.14452 0.02200 0.24145 -0.47874 0.56878 -0.12342 -0.15916 0.00996 -0.01752 0.33272 0.68332 0.89104 -1.94067 -0.46125 0.58124 -1.04258 -0.28935 1.13902 -0.21383 2.42526 0.53165 1.34114 0.79786 -0.51743 0.90419 -1.77683 -0.18826 -0.93523 -0.00257 -0.01804 -0.05795 -0.06620 -0.01926 -0.00280 0.02019 0.00483 -0.02266 -0.19950 -0.00786 0.02856 -0.10867 -0.12144 0.00095 -0.08091 -0.02527 0.02281 -0.03434 0.01187 -0.04003 -0.00146 0.00655 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74388 1.22395 0.97499 1.01090 1.09920 0.90350 1.79577 1.80317 1.78751 0.22777 0.22699 0.22866 0.83587 0.93203 0.72798 0.79696 0.92973 0.60710 0.74388 1.22395 0.97493 1.01121 1.09687 0.90980 1.80317 1.78365 1.79953 0.22716 0.22924 0.22748 0.92999 0.67583 0.88360 0.94589 0.55455 0.86588 0.74388 1.22395 0.97494 1.01123 1.09680 0.91006 1.79912 1.79429 1.79294 0.22763 0.22804 0.22821 0.87703 0.81513 0.79723 0.86992 0.75746 0.73770 1.13242 0.85925 0.95473 0.89045 1.03007 1.22956 1.15319 0.21852 0.43945 0.31249 1.13257 0.85909 0.98175 0.85649 1.25791 1.02725 1.08061 0.40625 0.35833 0.24221 1.17424 0.81434 0.73552 0.49577 0.86807 0.90016 0.88233 0.06089 0.11693 0.08458 1.17424 0.81441 0.73467 0.59888 0.89076 0.92302 0.86238 0.15051 0.19982 0.12327 1.17425 0.81445 0.73366 0.59679 0.85589 0.92581 0.89002 0.12309 0.21057 0.17656 1.17448 0.81408 0.75498 0.64078 0.66693 0.90815 0.99508 0.03435 0.12621 0.21167 1.17458 0.81413 0.80512 0.13575 0.85249 0.76778 0.83218 -0.07392 0.12917 0.05690 1.17484 0.81361 0.70643 1.08341 0.85226 0.77051 0.76634 0.19170 0.17985 0.19460 0.51498 0.22906 0.51021 0.23056 0.51320 0.24408 0.51314 0.23447 0.51222 0.25885 0.50905 0.26052 0.51341 0.24525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O C C C C C C H H H H H H H 0.144056 0.113388 0.114445 -0.220130 -0.202466 -0.132830 -0.471958 -0.501075 -0.326706 0.505834 -0.733557 0.255960 0.259235 0.242718 0.252393 0.228929 0.230428 0.241337 0.00000 1.29297796e+00 1.10138533e-01 4.43764761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2864 0.2799 1.1279 3.4859 -81.0036 -82.2323 -88.5352 -0.0707 2.0433 1.7129 2.9201 1.6914 -4.6115 -0.0707 2.0433 1.7129 154.0841 25.4425 -11.5711 51.2372 9.8670 -3.4915 42.6390 7.2014 -1.8209 -2.8564 -2973.5989 -513.5243 -591.0837 -66.8639 90.1756 -47.1307 -18.3859 71.1952 -5.8499 -571.5722 -595.1134 -181.3185 -7.0464 11.6339 -14.8387 0 -1762.6750567 8.158E-9 4.278E-5 2.1710203,1.2575265,-3.4285468,-0.0525616,1.5191284,1.2734869 C01 [X(C6H7Cl3O2)] 1.292978 0.1101385 0.4437648 @ -0.000033120 0.000006089 -0.000064909 -0.000011528 0.000005944 0.000023816 -0.000027627 0.000104206 0.000077307 0.000010092 -0.000007855 -0.000000780 -0.000056038 -0.000042031 0.000055547 0.000026062 0.000018446 -0.000010580 0.000020214 -0.000014620 0.000037929 -0.000083472 -0.000036434 -0.000024272 -0.000069698 -0.000017572 -0.000015799 0.000084375 0.000114192 -0.000058831 0.000064397 -0.000136715 0.000013107 0.000012723 0.000007233 0.000009086 0.000014747 -0.000009910 -0.000005851 -0.000000200 0.000001464 -0.000004920 0.000007127 0.000002089 -0.000014655 0.000024914 -0.000023911 -0.000011763 0.000008024 0.000014430 0.000000501 0.000009006 0.000014954 -0.000004933 210.4219999999999 AuxInfo=1/0/N:7,8,9,6,10,11,1,2,3,5,4/E:(1,2)(7,8,9)/CRV:5.3,10.1/rA:18ClClClOO1CCCCC3CHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000263632 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.4219999999999 0 1 AuxInfo=1/0/N:7,8,9,6,10,11,1,2,3,5,4/E:(1,2)(7,8,9)/CRV:5.3,10.1/rA:18ClClClOO1CCCCC3CHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30254.inp" -scrdir="/scratch/" chk=000263632-Freq.chk nprocshared=4 mem=3GB #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 000263632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000144 0.000057 0.126027 0.036255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.305330e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.6697274949 148 328 148 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.4219999999999 AuxInfo=1/0/N:7,8,9,6,10,11,1,2,3,5,4/E:(1,2)(7,8,9)/CRV:5.3,10.1/rA:18ClClClOO1CCCCC3CHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.020777 0.000000 3.020957 3.043634 0.000000 4.019451 3.060362 3.067160 0.000000 2.977564 3.780704 3.760327 2.337628 0.000000 5.903415 4.680282 5.546569 2.486301 3.498093 0.000000 5.851532 5.037931 6.261229 3.380819 3.392907 1.537806 0.000000 7.013444 6.104283 6.919928 3.875405 4.315156 1.542609 1.532685 0.000000 5.254788 4.429198 4.454183 1.514186 2.820681 1.507366 2.642727 2.615173 0.000000 2.795541 2.796462 2.795078 1.370427 1.245358 3.272911 3.607094 4.461820 2.459541 0.000000 1.840977 1.864682 1.864776 2.391408 2.477924 4.556695 4.907515 5.875774 3.816098 1.556541 0.000000 6.293443 4.532126 5.723484 2.811961 4.262602 1.094872 2.255638 2.256168 2.199068 3.780366 4.804931 0.000000 5.254883 5.027775 6.014773 3.394840 2.674294 2.261211 1.093299 2.262985 2.825345 3.231968 4.583531 3.145004 0.000000 6.181731 5.098630 6.807253 4.052204 4.095641 2.260542 1.093369 2.264921 3.543687 4.227862 5.316500 2.537529 1.840904 0.000000 7.956386 6.778220 7.802097 4.735530 5.357459 2.266198 2.271476 1.093083 3.506448 5.425892 6.766040 2.538921 3.162098 2.576919 0.000000 7.253790 6.722184 7.125576 4.192423 4.363718 2.272413 2.261097 1.094708 2.790046 4.691050 6.205317 3.151831 2.557618 3.153734 1.837036 0.000000 5.222623 5.028705 4.717710 2.135409 2.456875 2.176753 2.807336 2.755540 1.104568 2.560006 4.066091 3.117018 2.623989 3.852377 3.786254 2.536566 0.000000 5.988649 4.969128 4.633950 2.055148 3.761213 2.178753 3.558310 3.159330 1.101564 3.241693 4.406601 2.536389 3.869566 4.411563 3.863854 3.249665 1.814516 0.000000 C6H7Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.4219999999999 AuxInfo=1/0/N:7,8,9,6,10,11,1,2,3,5,4/E:(1,2)(7,8,9)/CRV:5.3,10.1/rA:18ClClClOO1CCCCC3CHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 1.1857952 0.3874809 0.3761401 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= 4278 NPrTT= 20349 LenC2= 3784 LenP2D= 12062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.43D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1762.43271948723 -1760.54554641257 1.887173074659 -1761.91252230716 -1.366975894595 -1762.60988973816 -0.697367430999 -1762.57496459252 0.034925145645 -1762.63644919340 -0.061484600886 -1762.67448646775 -0.038037274349 -1762.67500708962 -0.000520621871 -1762.67516056442 -0.000153474801 -1762.67516559624 -0.000005031817 -1762.67508368135 0.000081914889 -1762.67508386257 -0.000000181213 -1762.67508361672 0.000000245841 -1762.67508405349 -0.000000436761 -1762.67508411082 -0.000000057334 -1762.67508411191 -0.000000001094 -1762.67508411198 -0.000000000068 -1762.67508411201 -0.000000000025 -1762.67508411 18 1.757067356943e+03 -6.003059188026e+03 1.568647019476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 402653184 MDV= 341775020 LenX= 341775020 LenY= 341752675 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451364. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.97D-15 1.75D-09 XBig12= 1.55D+02 3.59D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.97D-15 1.75D-09 XBig12= 6.58D+01 1.33D+00. 54 vectors produced by pass 2 Test12= 8.97D-15 1.75D-09 XBig12= 5.42D-01 1.27D-01. 54 vectors produced by pass 3 Test12= 8.97D-15 1.75D-09 XBig12= 9.03D-04 3.28D-03. 40 vectors produced by pass 4 Test12= 8.97D-15 1.75D-09 XBig12= 4.28D-07 6.79D-05. 8 vectors produced by pass 5 Test12= 8.97D-15 1.75D-09 XBig12= 5.20D-11 6.55D-07. 3 vectors produced by pass 6 Test12= 8.97D-15 1.75D-09 XBig12= 9.98D-15 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.560 1.703 95.859 3.972 1.534 86.314 149.892 1.007 195.297 9.359 19.370 165.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT491.100S Tue Mar 6 11:48:59 2018 -100.73134 -100.73131 -100.73127 -18.83454 -18.79677 -10.09230 -10.07103 -9.97879 -9.92999 -9.91861 -9.91197 -9.21000 -9.20990 -9.20982 -7.03700 -7.03677 -7.03669 -7.02165 -7.02160 -7.02158 -7.02121 -7.02114 -7.02113 -1.04357 -0.96700 -0.86568 -0.80137 -0.77198 -0.77175 -0.70077 -0.63114 -0.55220 -0.54722 -0.51986 -0.48839 -0.46195 -0.45054 -0.44719 -0.43555 -0.41769 -0.40337 -0.38971 -0.34860 -0.33713 -0.33127 -0.31278 -0.31158 -0.30345 -0.29251 -0.28739 -0.28376 -0.27261 -0.27068 -0.26794 -0.25631 -0.10754 -0.09843 -0.05291 -0.00617 0.02140 0.07337 0.08356 0.09062 0.09455 0.10089 0.11526 0.12504 0.15842 0.18267 0.19240 0.20744 0.22663 0.23498 0.24945 0.27136 0.27441 0.27872 0.28730 0.30136 0.30322 0.33087 0.33631 0.34747 0.36327 0.38373 0.39376 0.40793 0.41544 0.43730 0.44147 0.47475 0.51138 0.54519 0.55588 0.57521 0.58181 0.60822 0.65089 0.67228 0.68209 0.70867 0.70964 0.71650 0.74682 0.76101 0.80615 0.82513 0.84817 0.87593 0.87766 0.92018 0.92971 0.94030 0.98250 1.02203 1.05899 1.07801 1.12352 1.13807 1.18239 1.21209 1.25041 1.29483 1.64388 1.72108 5.84166 5.84392 5.86331 5.86757 5.87869 5.88564 5.88879 5.89173 5.89397 8.54806 8.67030 8.71534 22.32600 22.40544 22.48824 22.53445 22.60194 22.61301 41.48357 41.50667 217.41862 217.54728 217.59970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O C C C C C C H H H H H H H 0.144010 0.113352 0.114459 -0.220079 -0.202437 -0.132866 -0.471911 -0.501143 -0.326712 0.505686 -0.733458 0.255928 0.259289 0.242702 0.252425 0.228944 0.230463 0.241350 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl O O C C C C C C 0.144010 0.113352 0.114459 -0.220079 -0.202437 0.123062 0.030079 -0.019775 0.145101 0.505686 -0.733458 0.00000 1.27718503e+00 4.84324101e-01 1.24688589e-01 1.09559731e+02 1.70314045e+00 9.58586441e+01 3.97156968e+00 1.53416187e+00 8.63137437e+01 -13.5942 -0.0004 0.0006 0.0027 5.1429 7.7684 15.7558 42.7472 66.2452 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 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 15.0559 42.7266 66.1152 73.7909 133.3499 164.8648 216.2216 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