Gaussian 09 GINC-KIMIK2028 CBGUSER 000222319 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 175.54809999999998 0 1 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13080.inp" -scrdir="/scratch/" chk=000222319.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 000222319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12 5 11 11 6 7 10 8 9 8 13 9 14 15 16 17 18 19 12 20 21 1.7651 1.4111 1.3915 1.1964 1.4062 1.4062 1.4935 1.3973 1.3973 1.3959 1.0893 1.3959 1.0893 1.0874 1.0875 1.0984 1.0984 1.1011 1.5064 1.1125 1.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 4 17 17 18 2 2 3 1 1 1 11 11 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 7 10 10 8 9 9 8 13 13 9 14 14 6 15 15 7 16 16 17 18 19 18 19 19 3 12 12 11 20 21 20 21 21 119.3153 119.8434 120.0825 120.068 118.3371 118.3332 123.1388 120.5688 119.9328 119.4978 120.5691 119.9303 119.5 117.9375 120.6122 121.4501 117.9373 120.6091 121.4534 112.4202 112.438 110.631 106.8453 107.0966 107.0933 123.6397 105.9682 130.3921 108.8414 109.6011 109.5934 110.9601 110.8998 106.9219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 13 13 4 4 14 14 2 2 2 3 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 5 5 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 9 3 12 8 13 8 13 9 14 9 14 17 18 19 17 18 19 6 15 6 15 7 16 7 16 5 15 5 15 5 16 5 16 1 20 21 1 20 21 -92.4398 92.4212 -0.045 179.9281 -0.0639 179.6462 -179.1693 0.5408 0.0639 -179.6452 179.1695 -0.5397 -150.4709 -29.8378 89.8495 30.4258 151.0588 -89.2539 -174.0684 5.7563 0.8212 -179.3541 174.0687 -5.7601 -0.8211 179.3501 -0.359 179.8178 179.9297 0.1065 0.3589 -179.8139 -179.9307 -0.1035 179.0187 58.3352 -60.345 -1.0107 -121.6942 119.6256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4033 LenP2D= 13762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.23D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00663 0.00848 0.01546 0.01822 0.02018 0.02058 0.02065 0.02094 0.02114 0.02133 0.02197 0.02405 0.04312 0.06045 0.07155 0.07188 0.07264 0.13913 0.15439 0.15817 0.15921 0.16000 0.16000 0.16002 0.16031 0.16382 0.20471 0.20661 0.22635 0.23061 0.23557 0.24758 0.24863 0.25183 0.26072 0.31542 0.32319 0.32411 0.33273 0.33570 0.33819 0.33864 0.34882 0.34908 0.35081 0.35142 0.37056 0.41112 0.41739 0.43040 0.44962 0.45429 0.46062 0.47405 0.60895 0.89882 RFO step: Lambda=-9.13927262D-07. 1 2 3 0.00231327 0.00000322 0.00000000 0.00000286 0.00000181 0.00000181 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.50562 2.71419 2.65192 2.34528 2.68362 2.67800 2.86959 2.66680 2.66985 2.66246 2.07163 2.67169 2.07218 2.06772 2.06033 2.08633 2.08658 2.09273 2.88714 2.07887 2.07971 2.18671 2.05766 2.11165 2.11373 1.97654 2.19021 2.11639 2.11444 2.08760 2.08115 2.13259 2.08301 2.06759 2.08329 2.07992 2.11996 2.06199 2.11122 2.10997 1.94632 1.94696 1.93810 1.88516 1.87174 1.87201 2.20786 1.84322 2.23210 1.95716 1.87991 1.87726 1.92058 1.91865 1.90907 -3.09952 0.05286 -0.01382 3.12413 0.00608 -3.13402 -3.11771 0.02538 -0.00650 3.13434 3.11727 -0.02508 -2.63281 -0.52325 1.56395 0.52716 2.63672 -1.55927 -3.13337 0.00325 -0.00205 3.13457 3.13169 -0.00823 0.00169 -3.13823 -0.00196 -3.13846 3.13814 0.00164 0.00270 -3.14056 -3.13815 0.00178 3.08943 0.99735 -1.10633 -0.05587 -2.14795 2.03155 -0.00002 0.00011 0.00029 -0.00015 -0.00008 0.00010 0.00003 -0.00010 -0.00003 0.00010 0.00000 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00046 0.00000 0.00002 -0.00001 0.00015 -0.00022 0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00007 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00019 -0.00001 0.00020 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00016 0.00059 0.00086 -0.00009 -0.00022 0.00022 0.00008 -0.00038 0.00005 0.00022 -0.00001 -0.00024 -0.00007 -0.00003 0.00006 -0.00003 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 -0.00129 0.00010 -0.00010 0.00000 0.00065 -0.00086 0.00019 0.00014 -0.00007 -0.00008 -0.00030 -0.00003 0.00033 -0.00029 0.00043 -0.00014 0.00016 -0.00026 0.00009 0.00002 -0.00001 -0.00012 0.00006 0.00002 0.00003 -0.00025 0.00012 0.00012 -0.00003 -0.00003 -0.00007 0.00001 -0.00002 0.00014 0.00264 0.00238 0.00215 0.00088 0.00006 0.00005 0.00013 0.00012 0.00002 0.00004 -0.00005 -0.00003 -0.00064 -0.00055 -0.00060 -0.00057 -0.00048 -0.00053 -0.00055 -0.00016 -0.00031 0.00007 0.00067 0.00106 0.00038 0.00077 0.00008 -0.00031 0.00009 -0.00030 -0.00023 -0.00063 -0.00026 -0.00066 0.00008 0.00013 -0.00004 -0.00122 -0.00118 -0.00134 0.00009 0.00017 0.00037 -0.00023 -0.00009 0.00012 0.00003 -0.00004 0.00001 0.00015 0.00003 0.00001 0.00003 -0.00002 -0.00008 0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00002 -0.00022 -0.00003 0.00011 -0.00008 -0.00022 0.00012 0.00010 -0.00007 0.00014 -0.00007 0.00014 -0.00015 0.00001 0.00003 0.00017 -0.00020 -0.00018 0.00032 -0.00014 0.00001 -0.00007 0.00003 0.00000 0.00002 0.00000 -0.00012 -0.00050 0.00062 0.00016 0.00028 0.00002 0.00007 -0.00026 -0.00026 -0.00163 -0.00198 0.00082 0.00108 0.00011 -0.00003 0.00016 0.00002 -0.00025 -0.00031 -0.00030 -0.00035 -0.00106 -0.00110 -0.00112 -0.00101 -0.00105 -0.00107 -0.00003 -0.00018 0.00030 0.00015 -0.00006 0.00049 -0.00043 0.00012 -0.00013 0.00002 0.00000 0.00015 0.00041 -0.00014 0.00046 -0.00008 0.00205 0.00155 0.00200 0.00231 0.00180 0.00225 -0.00008 0.00076 0.00123 -0.00032 -0.00031 0.00034 0.00010 -0.00042 0.00006 0.00037 0.00002 -0.00023 -0.00004 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00010 -0.00005 -0.00001 -0.00151 0.00007 0.00001 -0.00008 0.00043 -0.00073 0.00030 0.00008 0.00008 -0.00015 -0.00016 -0.00018 0.00034 -0.00027 0.00060 -0.00033 -0.00002 0.00006 -0.00004 0.00003 -0.00007 -0.00009 0.00006 0.00004 0.00003 -0.00036 -0.00038 0.00073 0.00013 0.00025 -0.00006 0.00008 -0.00028 -0.00013 0.00101 0.00040 0.00298 0.00196 0.00017 0.00002 0.00029 0.00014 -0.00023 -0.00026 -0.00035 -0.00038 -0.00170 -0.00165 -0.00172 -0.00158 -0.00153 -0.00160 -0.00058 -0.00035 -0.00001 0.00023 0.00060 0.00155 -0.00005 0.00089 -0.00005 -0.00029 0.00009 -0.00015 0.00018 -0.00077 0.00020 -0.00074 0.00213 0.00167 0.00196 0.00109 0.00062 0.00091 3.50554 2.71495 2.65315 2.34496 2.68331 2.67834 2.86969 2.66638 2.66991 2.66283 2.07165 2.67147 2.07215 2.06767 2.06031 2.08631 2.08656 2.09272 2.88705 2.07882 2.07970 2.18520 2.05773 2.11167 2.11365 1.97697 2.18948 2.11669 2.11451 2.08768 2.08099 2.13243 2.08283 2.06793 2.08302 2.08052 2.11963 2.06197 2.11128 2.10993 1.94636 1.94689 1.93801 1.88522 1.87178 1.87204 2.20750 1.84284 2.23284 1.95729 1.88017 1.87720 1.92066 1.91836 1.90894 -3.09851 0.05326 -0.01083 3.12609 0.00625 -3.13399 -3.11742 0.02552 -0.00673 3.13408 3.11692 -0.02545 -2.63451 -0.52490 1.56223 0.52558 2.63519 -1.56086 -3.13395 0.00291 -0.00206 3.13480 3.13230 -0.00669 0.00164 -3.13734 -0.00201 -3.13876 3.13824 0.00149 0.00287 -3.14133 -3.13795 0.00104 3.09157 0.99903 -1.10437 -0.05479 -2.14733 2.03246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000457 0.000075 0.008743 0.002313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.506433e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12 5 11 11 6 7 10 8 9 8 13 9 14 15 16 17 18 19 12 20 21 1.8551 1.4363 1.4033 1.2411 1.4201 1.4171 1.5185 1.4112 1.4128 1.4089 1.0963 1.4138 1.0966 1.0942 1.0903 1.104 1.1042 1.1074 1.5278 1.1001 1.1005 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 4 17 17 18 2 2 3 1 1 1 11 11 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 7 10 10 8 9 9 8 13 13 9 14 14 6 15 15 7 16 16 17 18 19 18 19 19 3 12 12 11 20 21 20 21 21 125.289 117.8952 120.9889 121.1079 113.2473 125.4898 121.26 121.1482 119.6108 119.2409 122.1883 119.3477 118.464 119.3637 119.1707 121.465 118.1435 120.964 120.8925 111.5161 111.5528 111.0447 108.0119 107.2429 107.2584 126.501 105.6086 127.89 112.137 107.711 107.5588 110.0411 109.9304 109.3816 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 11 11 5 5 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 13 13 4 4 14 14 2 2 2 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 5 5 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 8 9 3 12 8 13 8 13 9 14 9 14 17 18 19 17 18 19 6 15 6 15 7 16 7 16 5 15 5 15 5 16 5 16 1 20 21 1 20 -177.5894 3.0286 -0.7916 178.9995 0.3484 -179.5659 -178.6316 1.4542 -0.3723 179.5846 178.6064 -1.4368 -150.8488 -29.9798 89.6077 30.2041 151.0731 -89.3393 -179.5289 0.1864 -0.1175 179.5978 179.4329 -0.4717 0.0971 -179.8076 -0.1121 -179.8206 179.8024 0.0939 0.1544 -179.9409 -179.8028 0.1019 177.0115 57.1442 -63.3879 -3.2012 -123.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.885550 0.000000 2.951194 2.283025 0.000000 7.706401 4.173239 4.988415 0.000000 5.079538 1.411108 2.755159 2.765777 0.000000 7.135443 3.676215 4.527428 1.406151 2.393434 0.000000 7.126139 3.676171 4.526770 1.406184 2.393427 2.433630 0.000000 5.833834 2.411512 3.440600 2.433574 1.397278 1.395897 2.815885 0.000000 5.822372 2.411483 3.439755 2.433582 1.397303 2.815892 1.395867 2.457539 0.000000 9.155845 5.666567 6.365661 1.493550 4.259280 2.512637 2.512482 3.798364 3.798242 0.000000 2.665034 1.391495 1.196423 5.061721 2.418729 4.539460 4.539303 3.271876 3.271692 6.529046 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0.18492 -0.03985 0.06689 -0.05386 -0.04446 -0.13063 -0.02713 -0.13790 0.00583 -0.00405 0.00691 0.01811 0.00883 -0.01599 0.01037 -0.00959 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22405 0.97379 1.01193 1.08664 0.91490 1.79090 1.80354 1.79410 0.22817 0.22735 0.22780 0.77411 0.93272 0.81646 0.70342 0.96547 0.74817 1.13228 0.85938 0.94069 0.89862 0.99470 1.27799 1.19023 0.15636 0.48044 0.37974 1.13248 0.85916 0.98056 0.82767 1.30705 1.00333 1.09372 0.39818 0.34827 0.19265 1.17439 0.81405 0.76049 0.36163 0.90602 0.92028 0.76555 -0.12043 -0.24558 0.19276 1.17440 0.81400 0.77330 0.30902 0.74338 0.96789 0.84107 -0.06578 -0.15388 0.17259 1.17437 0.81405 0.75319 0.53483 0.91610 0.93614 0.77451 0.10169 0.13261 0.23565 1.17437 0.81405 0.75317 0.53489 0.91604 0.93633 0.77443 0.10049 0.13407 0.23425 1.17434 0.81406 0.75421 0.52262 0.92642 0.92954 0.78169 0.08791 0.13566 0.23390 1.17434 0.81406 0.75421 0.52277 0.92656 0.92913 0.78194 0.08816 0.13400 0.23526 1.17416 0.81431 0.72456 0.72342 0.88312 0.93915 0.92874 0.14487 0.25511 0.23070 1.17456 0.81405 0.80906 0.17663 0.87296 0.74121 0.86374 0.04597 0.14112 0.08646 1.17425 0.81413 0.72458 0.82569 0.80090 0.98880 0.88797 0.08927 0.28264 0.13733 0.51855 0.24074 0.51854 0.24074 0.51498 0.23549 0.51495 0.23541 0.51243 0.26005 0.51247 0.26005 0.50896 0.25018 0.49868 0.20873 0.49870 0.20888 -2.6787 0.0647 2.2796 3.5180 -74.8653 -68.7097 -82.7139 0.3057 10.3047 -0.2189 0.5643 6.7200 -7.2843 0.3057 10.3047 -0.2189 -163.2297 0.8326 17.7537 -35.1020 0.9851 23.9068 -29.3383 0.0803 7.6327 0.1807 -4273.1833 -305.8302 -240.9535 4.8475 100.3282 2.2634 -0.3838 25.9269 0.5304 -712.5042 -727.3242 -101.1846 0.1048 9.5743 0.4273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.025079 0.000000 3.079879 2.362537 0.000000 8.083037 4.265803 5.371306 0.000000 5.317828 1.436289 2.976487 2.835499 0.000000 7.700785 3.689646 5.365552 1.420110 2.434432 0.000000 7.220831 3.784982 4.301483 1.417135 2.424712 2.430656 0.000000 6.400829 2.377915 4.352697 2.464063 1.411210 1.408913 2.812287 0.000000 5.807272 2.532818 2.926391 2.478244 1.412826 2.835294 1.413800 2.461065 0.000000 9.580026 5.783463 6.793060 1.518521 4.353826 2.557973 2.556912 3.856959 3.868243 0.000000 2.812754 1.403336 1.241068 5.271652 2.522122 4.939501 4.473359 3.718020 3.067829 6.772470 0.000000 1.855094 2.336092 2.490672 6.571916 3.739109 6.013373 5.918001 4.659430 4.536072 8.089324 1.527811 0.000000 8.567447 4.544775 6.393676 2.181044 3.425095 1.096259 3.428405 2.166974 3.931513 2.765835 5.869085 6.812354 0.000000 7.788413 4.684832 4.747454 2.175757 3.414357 3.427407 1.096552 3.908804 2.163105 2.760810 5.161273 6.664247 4.339750 0.000000 6.371089 2.537717 4.816105 3.462069 2.166570 2.188989 3.906274 1.094191 3.442244 4.745242 3.938482 4.537100 2.515668 5.002718 0.000000 5.309398 2.817416 2.252801 3.464477 2.183995 3.925571 2.184119 3.450764 1.090280 4.740292 2.817902 4.345296 5.021789 2.496366 4.341900 0.000000 9.909564 6.300160 7.000216 2.180499 4.872860 3.430465 2.724944 4.612799 4.120407 1.104040 7.145520 8.541357 3.758727 2.520677 5.572606 4.821275 0.000000 10.171445 6.258095 7.520546 2.181057 4.875981 2.724256 3.429880 4.113331 4.627445 1.104172 7.367401 8.589877 2.523506 3.755098 4.832795 5.573240 1.786616 0.000000 10.010124 6.254663 7.219813 2.177164 4.850732 3.088959 3.086314 4.351474 4.360513 1.107424 7.220587 8.530200 3.202648 3.194772 5.198198 5.189309 1.780486 1.780769 0.000000 2.427600 2.566814 3.200767 6.738767 3.952819 6.055697 6.215690 4.682654 4.892111 8.247713 2.167106 1.100089 6.767775 7.024606 4.413885 4.830181 8.710665 8.627494 8.791283 0.000000 2.425777 2.616357 3.167640 6.767599 3.987134 6.091152 6.240669 4.721858 4.917186 8.268590 2.166033 1.100537 6.805882 7.046132 4.460150 4.849064 8.831246 8.753515 8.596976 1.795809 0.000000 3.3716097 0.2884893 0.2666818 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= 140 140 140 140 140 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 3991 LenP2D= 13605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.70D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 140 140 140 140 140 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.893609040681 -957.853117464713 0.040491575968 -958.024074982632 -0.170957517919 -958.030600743064 -0.006525760432 -958.126248258368 -0.095647515303 -958.128789930143 -0.002541671775 -958.129025641344 -0.000235711201 -958.129062568464 -0.000036927120 -958.129064958447 -0.000002389983 -958.129021339819 0.000043618628 -958.129021438903 -0.000000099084 -958.129021454090 -0.000000015187 -958.129021645755 -0.000000191664 -958.129021665356 -0.000000019602 -958.129021666508 -0.000000001152 -958.129021666575 -0.000000000066 -958.129021666580 -0.000000000005 -958.129021666592 -0.000000000012 -958.129021667 18 9.551324725201e+02 -3.709573155259e+03 1.069437371473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05390042e+00 2.54539824e-02 8.96844744e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.036627467 -0.000880426 -0.021212864 0.004230935 0.000329703 0.018944500 -0.005240223 -0.001208488 -0.068399100 -0.005866139 0.000037168 0.000737152 0.000349230 0.000090980 0.002200223 -0.002626498 0.003910890 -0.001533730 -0.002580526 -0.003977599 -0.001400010 0.002786023 0.001053263 0.000107936 0.002828208 -0.001044124 0.000155579 -0.012511309 -0.000066582 -0.002949886 0.001207955 0.001048926 0.056557842 -0.009725343 0.000944143 0.027286381 -0.003019111 0.003371848 -0.000434520 -0.003005263 -0.003406284 -0.000315041 0.003030641 0.003316105 0.001326253 0.003037113 -0.003243086 0.001435270 -0.000914095 -0.003934236 0.001008262 -0.000899839 0.003968720 0.000846480 -0.001735264 -0.000112157 -0.004198362 -0.003003870 0.004707255 -0.005286059 -0.002970091 -0.004906021 -0.004876307 0.068399100 0.013479149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.137157078932 -958.141707651886 -0.004550572954 -958.141723064655 -0.000015412769 -958.141719963963 0.000003100692 -958.141736777269 -0.000016813306 -958.141724117500 0.000012659769 -958.141724156311 -0.000000038810 -958.141724140177 0.000000016134 -958.141724290787 -0.000000150610 -958.141724308695 -0.000000017909 -958.141724308950 -0.000000000255 -958.141724308959 -0.000000000008 -958.141724308955 0.000000000003 -958.141724309 13 9.544434999689e+02 -3.675236406837e+03 1.052658611320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700842 -18.834768 -18.785550 -10.057605 -9.981969 -9.979743 -9.925981 -9.919918 -9.917041 -9.916322 -9.915152 -9.900019 -9.179424 -7.006004 -6.991036 -6.990931 -1.034185 -0.965018 -0.796033 -0.786420 -0.722057 -0.689574 -0.675957 -0.627349 -0.578936 -0.558324 -0.519429 -0.472724 -0.455741 -0.445815 -0.432791 -0.413616 -0.401476 -0.394245 -0.387427 -0.379276 -0.377795 -0.355565 -0.339460 -0.338075 -0.321896 -0.310451 -0.297592 -0.264703 -0.262112 -0.248494 -0.238410 -0.216946 -0.074519 -0.050043 -0.038098 -0.031639 0.060456 0.081599 0.087228 0.091869 0.111039 0.127906 0.136575 0.140618 0.146397 0.152216 0.162035 0.167097 0.170097 0.183908 0.196366 0.209855 0.237891 0.246237 0.262150 0.263683 0.271643 0.273348 0.291371 0.306948 0.310574 0.318634 0.335159 0.341924 0.346827 0.355600 0.359098 0.384394 0.388691 0.401600 0.406442 0.417534 0.429249 0.438869 0.470569 0.484643 0.492083 0.501960 0.510085 0.599924 0.609697 0.616547 0.621147 0.653701 0.657663 0.664408 0.695708 0.718681 0.736864 0.742244 0.786906 0.804763 0.861724 0.881637 0.888567 0.899729 0.918236 0.941908 0.962176 1.011948 1.026010 1.038941 1.057769 1.075136 1.086891 1.117005 1.168886 1.220506 1.240845 1.274986 1.363216 1.442377 1.640722 1.696036 5.889206 5.900386 5.910312 8.656424 22.274348 22.355056 22.514024 22.557574 22.563491 22.597943 22.644529 22.688193 22.767210 41.490317 41.509590 217.530304 137.017125 29.114993 29.116608 15.957842 15.957494 15.956070 15.956617 15.954382 15.955207 15.954516 15.954869 15.956151 21.398413 20.478774 20.498292 20.498379 2.518050 2.815610 1.775538 2.169632 1.781415 1.611812 1.947245 1.782484 1.711902 1.635285 1.445240 1.546326 1.189932 1.612135 1.450816 1.865042 1.429625 1.431194 1.207157 1.010514 2.077066 1.491709 1.555112 1.617687 1.761620 1.512544 1.726110 2.413149 2.330881 2.436719 1.137106 1.499362 2.085805 1.368147 2.647672 1.800528 2.204798 1.367134 1.688544 1.159195 1.801332 1.273031 1.192268 1.696636 1.276850 1.346088 1.182522 1.534833 1.375605 1.475193 1.045884 1.277391 1.319326 1.307223 1.133630 1.839661 1.382613 1.223677 1.436557 1.567001 1.345493 2.140505 1.411300 2.087676 1.435527 1.983329 1.811210 1.712122 1.814381 1.979802 1.769009 1.539761 2.455842 1.491882 2.346973 2.080786 2.440664 2.156858 2.571289 2.985396 2.775764 3.065028 2.704609 1.964995 2.686759 2.878136 2.709790 3.042384 2.539819 2.297593 2.553206 2.700112 3.005209 2.989020 2.892303 2.930014 2.954856 3.131669 2.954678 2.831341 3.160568 2.977693 2.603224 2.655519 2.701360 2.782398 2.560562 2.951536 2.720424 2.626921 2.935033 3.006508 4.996319 5.349904 16.518806 16.534785 16.554019 34.763556 57.408643 57.406375 57.409573 57.385657 57.408199 57.401474 57.383613 57.396554 57.382292 105.849925 105.841676 561.721121 9.544434999689D+02 PT1656S 2017-11-30T21:25:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C C C H H H H H H H H H 0.032652 -0.310437 -0.143075 0.470837 0.423998 -0.373132 -0.372067 -0.360349 -0.360438 -0.818141 0.274236 -0.725558 0.240713 0.240720 0.249535 0.249637 0.227519 0.227480 0.240863 0.292589 0.292417 0.00000 -9.97974 -9.92598 -9.91992 -9.91704 -9.91632 -9.91515 -9.90002 -9.17942 -7.00600 -6.99104 -6.99093 -1.03419 -0.96502 -0.79603 -0.78642 -0.72206 -0.68957 -0.67596 -0.62735 -0.57894 -0.55832 -0.51943 -0.47272 -0.45574 -0.44582 -0.43279 -0.41362 -0.40148 -0.39424 -0.38743 -0.37928 -0.37779 -0.35557 -0.33946 -0.33808 -0.32190 -0.31045 -0.29759 -0.26470 -0.26211 -0.24849 -0.23841 -0.21695 -0.07452 -0.05004 -0.03810 -0.03164 0.06046 0.08160 0.08723 0.09187 0.11104 0.12791 0.13658 0.14062 0.14640 0.15222 0.16203 0.16710 0.17010 0.18391 0.19637 0.20986 0.23789 0.24624 0.26215 0.26368 0.27164 0.27335 0.29137 0.30695 0.31057 0.31863 0.33516 0.34192 0.34683 0.35560 0.35910 0.38439 0.38869 0.40160 0.40644 0.41753 0.42925 0.43887 0.47057 0.48464 0.49208 0.50196 0.51009 0.59992 0.60970 0.61655 0.62115 0.65370 0.65766 0.66441 0.69571 0.71868 0.73686 0.74224 0.78691 0.80476 0.86172 0.88164 0.88857 0.89973 0.91824 0.94191 0.96218 1.01195 1.02601 1.03894 1.05777 1.07514 1.08689 1.11701 1.16889 1.22051 1.24085 1.27499 1.36322 1.44238 1.64072 1.69604 5.88921 5.90039 5.91031 8.65642 22.27435 22.35506 22.51402 22.55757 22.56349 22.59794 22.64453 22.68819 22.76721 41.49032 41.50959 217.53030 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70084 -18.83477 -18.78555 -10.05760 -9.98197 -9.97974 -9.92598 -9.91992 -9.91704 -9.91632 -9.91515 -9.90002 -9.17942 -7.00600 -6.99104 -6.99093 -1.03419 -0.96502 -0.79603 -0.78642 -0.72206 -0.68957 -0.67596 -0.62735 -0.57894 -0.55832 -0.51943 -0.47272 -0.45574 -0.44582 -0.43279 -0.41362 -0.40148 -0.39424 -0.38743 -0.37928 -0.37779 -0.35557 -0.33946 -0.33808 -0.32190 -0.31045 -0.29759 -0.26470 -0.26211 -0.24849 -0.23841 -0.21695 -0.07452 -0.05004 -0.03810 -0.03164 0.06046 0.08160 0.08723 0.09187 0.11104 0.12791 0.13658 0.14062 0.14640 0.15222 0.16203 0.16710 0.17010 0.18391 0.19637 0.20986 0.23789 0.24624 0.26215 0.26368 0.27164 0.27335 0.29137 0.30695 0.31057 0.31863 0.33516 0.34192 0.34683 0.35560 0.35910 0.38439 0.38869 0.40160 0.40644 0.41753 0.42925 0.43887 0.47057 0.48464 0.49208 0.50196 0.51009 0.59992 0.60970 0.61655 0.62115 0.65370 0.65766 0.66441 0.69571 0.71868 0.73686 0.74224 0.78691 0.80476 0.86172 0.88164 0.88857 0.89973 0.91824 0.94191 0.96218 1.01195 1.02601 1.03894 1.05777 1.07514 1.08689 1.11701 1.16889 1.22051 1.24085 1.27499 1.36322 1.44238 1.64072 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22402 0.97414 1.01204 1.08812 0.92134 1.78828 1.79553 1.80336 0.22875 0.22807 0.22762 0.73610 0.82972 0.92750 0.69420 0.81037 0.97612 1.13232 0.85937 0.94530 0.89027 0.99557 1.20787 1.23877 0.17862 0.37901 0.46393 1.13256 0.85911 0.98165 0.85296 1.31172 1.05057 1.00987 0.41969 0.22673 0.34530 1.17443 0.81407 0.75890 0.38896 0.90101 0.89631 0.77264 -0.12048 -0.18519 0.15974 1.17447 0.81404 0.77379 0.31915 0.71705 0.95487 0.85378 -0.06394 -0.07955 0.17638 1.17440 0.81409 0.75284 0.54351 0.91511 0.91106 0.78387 0.10554 0.13130 0.22509 1.17440 0.81404 0.75156 0.56543 0.91147 0.91650 0.78088 0.07373 0.14422 0.23927 1.17436 0.81408 0.75143 0.54967 0.92090 0.90967 0.79367 0.07687 0.16153 0.23675 1.17435 0.81409 0.75243 0.53701 0.93119 0.91351 0.78233 0.04539 0.13999 0.22357 1.17419 0.81434 0.72347 0.73079 0.87032 0.93516 0.92664 0.14519 0.25058 0.23258 1.17464 0.81405 0.80808 0.21492 0.85100 0.83029 0.75274 0.01995 0.08193 0.14026 1.17434 0.81410 0.72490 0.84279 0.77053 0.87682 0.98237 0.09049 0.16905 0.24552 0.51563 0.24771 0.51518 0.24986 0.51173 0.23444 0.50684 0.19391 0.50979 0.26218 0.50984 0.26453 0.50656 0.25500 0.50310 0.20350 0.50300 0.20330 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C C C H H H H H H H H H -0.009125 -0.291030 -0.190155 0.439609 0.359957 -0.356803 -0.371487 -0.388949 -0.313866 -0.803264 0.312140 -0.690921 0.236664 0.234954 0.253833 0.299249 0.228031 0.225628 0.238440 0.293400 0.293694 0.00000 -1.21157395e+00 1.05637753e+00 2.10843430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0795 2.6850 0.5359 4.1207 -76.5909 -76.5041 -77.6318 8.8528 3.2274 1.7263 0.3180 0.4049 -0.7229 8.8528 3.2274 1.7263 -188.5252 55.4092 -17.7731 -51.5888 47.8328 -8.3626 -27.2118 16.4682 -4.3300 -5.4481 -4621.4343 -474.3638 -164.1909 324.7744 -167.5142 256.6855 -25.9779 -162.5218 -41.2056 -818.2772 -768.2132 -109.2871 0.7439 -57.4735 82.6316 0 -958.1417243 6.067E-9 1.12E-4 0.2364292,0.301004,-0.5374332,6.5818161,2.3994823,1.2834349 C01 [X(C9H9Cl1O2)] -1.2115739 1.0563775 0.2108434 @ -0.000012382 0.000022446 -0.000011385 -0.000028416 0.000356100 -0.000018120 -0.000143119 0.000180560 0.000010612 0.000000846 0.000153721 0.000064318 -0.000299604 0.000010802 0.000082563 -0.000133913 -0.000091408 -0.000062343 0.000124462 -0.000088339 -0.000020091 0.000212024 -0.000069153 0.000011402 0.000068704 0.000009333 -0.000067556 -0.000065744 -0.000022697 -0.000009350 0.000304038 -0.000509939 -0.000049529 0.000004950 0.000036429 0.000047527 0.000010707 0.000012054 0.000003450 -0.000017179 0.000010570 0.000007424 -0.000050098 0.000008769 -0.000003376 0.000004018 -0.000018512 0.000037267 0.000010838 0.000005014 -0.000009906 0.000014930 -0.000010084 0.000002579 0.000012340 0.000008160 0.000009350 -0.000005458 -0.000003719 -0.000024303 -0.000011943 -0.000000107 -0.000000536 175.54809999999998 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000222319 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8401.inp" -scrdir="/scratch/" chk=000222319-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 000222319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000485 0.000107 0.138844 0.037247 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.374685e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.9926095632 146 336 146 48 48 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.025079 0.000000 3.079879 2.362537 0.000000 8.083036 4.265803 5.371306 0.000000 5.317828 1.436288 2.976487 2.835499 0.000000 7.700784 3.689646 5.365553 1.420110 2.434432 0.000000 7.220830 3.784981 4.301483 1.417135 2.424712 2.430656 0.000000 6.400829 2.377915 4.352697 2.464063 1.411210 1.408914 2.812287 0.000000 5.807272 2.532818 2.926391 2.478244 1.412826 2.835294 1.413799 2.461065 0.000000 9.580026 5.783463 6.793060 1.518522 4.353827 2.557973 2.556912 3.856960 3.868243 0.000000 2.812754 1.403335 1.241068 5.271651 2.522122 4.939501 4.473358 3.718020 3.067829 6.772470 0.000000 1.855093 2.336092 2.490672 6.571916 3.739109 6.013373 5.918001 4.659430 4.536072 8.089324 1.527811 0.000000 8.567447 4.544775 6.393676 2.181045 3.425096 1.096260 3.428405 2.166975 3.931513 2.765835 5.869085 6.812355 0.000000 7.788413 4.684832 4.747455 2.175756 3.414358 3.427407 1.096553 3.908804 2.163106 2.760810 5.161273 6.664247 4.339750 0.000000 6.371088 2.537717 4.816105 3.462069 2.166570 2.188989 3.906273 1.094190 3.442244 4.745243 3.938481 4.537100 2.515668 5.002719 0.000000 5.309398 2.817415 2.252801 3.464476 2.183995 3.925571 2.184119 3.450764 1.090280 4.740292 2.817902 4.345296 5.021789 2.496367 4.341899 0.000000 9.909563 6.300160 7.000216 2.180498 4.872860 3.430465 2.724944 4.612800 4.120407 1.104040 7.145520 8.541357 3.758726 2.520677 5.572606 4.821275 0.000000 10.171445 6.258095 7.520546 2.181057 4.875981 2.724256 3.429881 4.113331 4.627445 1.104173 7.367401 8.589877 2.523505 3.755098 4.832795 5.573240 1.786616 0.000000 10.010124 6.254664 7.219813 2.177164 4.850732 3.088959 3.086315 4.351475 4.360513 1.107424 7.220587 8.530200 3.202648 3.194772 5.198199 5.189309 1.780486 1.780770 0.000000 2.427599 2.566814 3.200766 6.738766 3.952818 6.055696 6.215689 4.682653 4.892111 8.247713 2.167106 1.100089 6.767775 7.024606 4.413884 4.830180 8.710664 8.627493 8.791283 0.000000 2.425777 2.616357 3.167640 6.767599 3.987133 6.091152 6.240669 4.721858 4.917186 8.268591 2.166034 1.100537 6.805883 7.046132 4.460150 4.849064 8.831246 8.753515 8.596977 1.795809 0.000000 C9H9ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 3.3716103 0.2884893 0.2666818 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= 4465 NPrTT= 22433 LenC2= 3991 LenP2D= 13605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.70D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 140 140 140 140 140 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.908050345624 -957.819790807522 0.088259538102 -958.026844386726 -0.207053579204 -958.019415044971 0.007429341755 -958.109373278683 -0.089958233712 -958.140410258909 -0.031036980226 -958.141398567042 -0.000988308133 -958.141648122398 -0.000249555356 -958.141658673702 -0.000010551304 -958.141726896118 -0.000068222416 -958.141725310096 0.000001586022 -958.141727200416 -0.000001890319 -958.141727195519 0.000000004897 -958.141727242516 -0.000000046997 -958.141727245991 -0.000000003475 -958.141727246121 -0.000000000131 -958.141727246120 0.000000000001 -958.141727246 17 9.544435003240e+02 -3.675236383341e+03 1.052658546207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177125. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 2.95D+02 1.08D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 9.44D+01 2.44D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 4.21D-01 1.05D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 3.41D-04 1.97D-03. 48 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 6.65D-08 2.87D-05. 9 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 4.96D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 7.79D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.056 5.437 107.855 0.626 0.248 52.919 278.982 22.177 237.431 1.144 0.248 78.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657.700S 2017-11-30T21:28:44.000+01:00 -100.70084 -18.83476 -18.78555 -10.05761 -9.98197 -9.97974 -9.92598 -9.91992 -9.91704 -9.91633 -9.91515 -9.90002 -9.17943 -7.00601 -6.99104 -6.99093 -1.03418 -0.96502 -0.79603 -0.78642 -0.72206 -0.68958 -0.67596 -0.62735 -0.57894 -0.55833 -0.51943 -0.47272 -0.45574 -0.44582 -0.43279 -0.41362 -0.40148 -0.39424 -0.38743 -0.37928 -0.37779 -0.35557 -0.33946 -0.33808 -0.32190 -0.31045 -0.29759 -0.26471 -0.26211 -0.24849 -0.23841 -0.21695 -0.07452 -0.05005 -0.03810 -0.03164 0.06046 0.08160 0.08723 0.09186 0.11104 0.12790 0.13656 0.14061 0.14639 0.15220 0.16202 0.16709 0.17008 0.18390 0.19636 0.20985 0.23788 0.24623 0.26215 0.26367 0.27165 0.27333 0.29135 0.30696 0.31051 0.31863 0.33515 0.34192 0.34684 0.35559 0.35914 0.38442 0.38868 0.40164 0.40648 0.41757 0.42925 0.43886 0.47059 0.48468 0.49208 0.50198 0.51007 0.59988 0.60968 0.61654 0.62114 0.65373 0.65766 0.66440 0.69569 0.71866 0.73683 0.74225 0.78689 0.80473 0.86172 0.88165 0.88856 0.89972 0.91824 0.94191 0.96215 1.01196 1.02602 1.03895 1.05776 1.07513 1.08690 1.11701 1.16887 1.22049 1.24083 1.27497 1.36324 1.44239 1.64070 1.69605 5.88915 5.90031 5.91031 8.65642 22.27435 22.35505 22.51403 22.55756 22.56349 22.59794 22.64453 22.68819 22.76721 41.49032 41.50959 217.53030 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C C C H H H H H H H H H -0.009137 -0.291003 -0.190082 0.439726 0.359939 -0.356855 -0.371508 -0.388970 -0.313851 -0.803361 0.312020 -0.690919 0.236665 0.234969 0.253843 0.299260 0.228056 0.225642 0.238464 0.293401 0.293703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C C C C C C -0.009137 -0.291003 -0.190082 0.439726 0.359939 -0.120190 -0.136539 -0.135127 -0.014591 -0.111200 0.312020 -0.103815 0.00000 1.30063220e+00 9.67619058e-01 2.88687183e-02 1.78056320e+02 5.43735643e+00 1.07855118e+02 6.26191754e-01 2.48092157e-01 5.29193579e+01 -29.0778 -6.7465 -0.0021 -0.0020 0.0019 3.7816 14.1102 21.4244 36.5734 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 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