Gaussian 09 GINC-KIMIK2035 CBGUSER 000097988 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 115.4946 0 1 AuxInfo=1/0/N:7,6,5,4,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s3;s2s4;s1s4;s2;s4;s5;s5;s6;s6;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22611.inp" -scrdir="/scratch/" chk=000097988.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000097988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 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 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 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 6 5 7 4 13 5 6 8 9 10 11 12 14 15 16 1.783 1.4248 1.4199 1.4278 0.9726 1.526 1.5269 1.0961 1.0962 1.0971 1.0939 1.0945 1.0943 1.0932 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 3 3 3 5 5 6 2 2 2 4 4 9 1 1 1 4 4 11 2 2 2 14 14 15 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 13 5 6 8 6 8 8 4 9 10 9 10 10 4 11 12 11 12 12 14 15 16 15 16 16 111.4112 107.6612 109.5775 108.4283 107.4499 114.0082 109.1649 108.0027 108.6769 110.4743 109.8247 111.6385 109.2575 106.9461 112.861 107.5904 106.1806 111.4678 110.149 108.3503 110.5275 108.3707 110.5565 108.5805 110.1512 108.5896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 13 13 13 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 9 10 14 15 16 5 6 8 2 9 10 2 9 10 2 9 10 1 11 12 1 11 12 1 11 12 -179.0017 58.1984 -59.5332 -61.1733 179.9546 61.0545 62.8412 -62.1656 -178.6671 -179.9956 -57.9007 60.1822 -58.2808 63.8141 -178.103 62.5819 -175.3233 -57.2403 63.3479 -175.4387 -55.131 -58.9996 62.2139 -177.4784 179.4922 -59.2943 61.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 16 16 16 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= 2080 NPrTT= 10043 LenC2= 2002 LenP2D= 7103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.89D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00392 0.00421 0.00687 0.01364 0.01428 0.04164 0.04459 0.05300 0.05549 0.05845 0.05954 0.07706 0.10138 0.10607 0.11058 0.13538 0.14978 0.15572 0.16000 0.16075 0.16178 0.16562 0.17963 0.20545 0.21421 0.23015 0.23863 0.26087 0.29967 0.32406 0.34031 0.34143 0.34204 0.34319 0.34348 0.34406 0.34633 0.37722 0.40670 0.41462 0.42532 0.53036 RFO step: Lambda=-8.90814450D-07. 1 2 3 0.00137817 0.00000208 0.00000000 0.00000737 0.00000703 0.00000703 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.60995 2.76995 2.76351 2.77000 1.88010 2.90819 2.88964 2.09017 2.10208 2.09730 2.07598 2.07644 2.09817 2.08074 2.09820 1.96224 1.87793 1.92890 1.96133 1.83212 1.97648 1.89041 1.86627 1.86128 1.93098 1.93875 1.92983 1.90034 1.90238 1.91514 1.84325 1.82151 1.94883 1.95755 1.96894 1.94243 1.85520 1.94412 1.91092 1.90075 1.90977 3.12572 1.02616 -1.08916 -1.06024 -3.13964 1.06458 1.36405 -0.86250 -2.88453 3.02971 -1.15318 0.93643 -1.03528 1.06502 -3.12855 1.03159 3.13189 -1.06169 1.02008 3.05766 -0.99593 -1.18097 0.85661 3.08621 3.02141 -1.22419 1.00541 -0.00025 -0.00009 -0.00021 -0.00025 -0.00003 0.00005 0.00015 0.00004 0.00008 0.00009 0.00003 0.00007 0.00008 0.00008 0.00008 0.00017 0.00005 -0.00005 0.00009 0.00000 -0.00001 0.00001 -0.00005 0.00009 0.00000 0.00000 -0.00006 -0.00003 0.00001 0.00006 0.00001 0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00007 0.00003 -0.00005 -0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00003 0.00003 -0.00002 -0.00001 -0.00006 0.00005 0.00007 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00005 0.00000 0.00003 -0.00005 0.00002 0.00006 -0.00003 -0.00127 -0.00050 -0.00079 -0.00092 -0.00039 -0.00007 0.00030 -0.00013 -0.00010 0.00016 0.00008 0.00022 -0.00007 0.00006 -0.00004 0.00020 0.00084 -0.00049 0.00017 0.00082 0.00009 0.00006 -0.00059 0.00043 0.00031 0.00008 0.00022 -0.00025 -0.00077 0.00077 0.00081 0.00060 0.00028 -0.00071 -0.00162 0.00039 0.00027 0.00040 -0.00071 0.00028 -0.00068 0.00020 -0.00050 0.00020 -0.00018 0.00031 0.00074 0.00131 0.00145 0.00159 0.00043 0.00119 0.00022 0.00033 0.00109 0.00012 -0.00032 0.00044 -0.00052 0.00000 0.00165 -0.00077 0.00045 0.00210 -0.00033 0.00073 0.00237 -0.00005 -0.00056 -0.00004 -0.00026 -0.00034 0.00011 0.00016 0.00022 0.00021 0.00028 0.00014 0.00002 0.00008 0.00024 0.00021 0.00022 0.00062 -0.00017 0.00030 0.00068 -0.00021 -0.00004 -0.00039 -0.00044 0.00035 -0.00005 0.00029 -0.00068 -0.00008 0.00016 -0.00002 -0.00013 0.00014 -0.00053 0.00038 0.00018 -0.00010 0.00049 -0.00017 0.00015 -0.00050 0.00016 -0.00040 0.00024 -0.00012 0.00082 0.00040 -0.00001 0.00359 0.00285 0.00316 -0.00006 -0.00030 -0.00056 0.00107 0.00084 0.00058 0.00024 0.00001 -0.00025 0.00083 0.00033 0.00045 -0.00011 -0.00061 -0.00050 0.00068 0.00018 0.00029 -0.00184 -0.00054 -0.00105 -0.00126 -0.00028 0.00009 0.00052 0.00008 0.00018 0.00029 0.00010 0.00030 0.00017 0.00027 0.00017 0.00083 0.00067 -0.00018 0.00085 0.00061 0.00005 -0.00033 -0.00103 0.00077 0.00026 0.00037 -0.00046 -0.00033 -0.00060 0.00074 0.00067 0.00073 -0.00023 -0.00031 -0.00140 0.00029 0.00076 0.00023 -0.00057 -0.00022 -0.00051 -0.00020 -0.00026 0.00008 0.00064 0.00070 0.00073 0.00490 0.00431 0.00475 0.00036 0.00089 -0.00034 0.00140 0.00193 0.00070 -0.00007 0.00045 -0.00078 0.00084 0.00200 -0.00034 0.00034 0.00150 -0.00084 0.00140 0.00256 0.00023 3.60811 2.76941 2.76246 2.76875 1.87981 2.90828 2.89016 2.09025 2.10226 2.09759 2.07608 2.07674 2.09835 2.08101 2.09837 1.96306 1.87860 1.92872 1.96219 1.83273 1.97653 1.89008 1.86524 1.86205 1.93124 1.93912 1.92937 1.90002 1.90178 1.91589 1.84392 1.82224 1.94859 1.95724 1.96754 1.94272 1.85596 1.94436 1.91036 1.90052 1.90926 3.12553 1.02590 -1.08908 -1.05960 -3.13894 1.06531 1.36895 -0.85820 -2.87977 3.03007 -1.15229 0.93610 -1.03387 1.06695 -3.12785 1.03152 3.13234 -1.06246 1.02092 3.05966 -0.99627 -1.18063 0.85811 3.08537 3.02282 -1.22163 1.00564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000072 0.004393 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.461449e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 6 5 7 4 13 5 6 8 9 10 11 12 14 15 16 1.9103 1.4658 1.4624 1.4658 0.9949 1.5389 1.5291 1.1061 1.1124 1.1098 1.0986 1.0988 1.1103 1.1011 1.1103 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 4 3 3 3 5 5 6 2 2 2 4 4 9 1 1 1 4 4 11 2 2 2 14 14 15 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 13 5 6 8 6 8 8 4 9 10 9 10 10 4 11 12 11 12 12 14 15 16 15 16 16 112.4278 107.5975 110.518 112.376 104.9728 113.2441 108.3125 106.9294 106.6434 110.6371 111.0824 110.5711 108.8815 108.9986 109.7296 105.6104 104.3646 111.6595 112.1594 112.8119 111.2929 106.2949 111.3902 109.4877 108.9047 109.422 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 7 5 5 5 13 13 13 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 9 10 14 15 16 5 6 8 2 9 10 2 9 10 2 9 10 1 11 12 1 11 12 1 11 179.0906 58.7948 -62.4042 -60.7473 -179.8884 60.9962 78.1544 -49.4177 -165.2712 173.5896 -66.0722 53.6536 -59.317 61.0212 -179.253 59.1059 179.4441 -60.8301 58.4461 175.191 -57.0624 -67.6646 49.0804 176.827 173.1142 -70.1408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:7,6,5,4,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s3;s2s4;s1s4;s2;s4;s5;s5;s6;s6;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 3.709490 0.000000 3.109958 3.649398 0.000000 2.761534 2.398128 1.427837 0.000000 3.217403 1.424780 2.414009 1.525960 0.000000 1.783019 2.926740 2.397631 1.526930 2.560487 0.000000 4.697930 1.419870 4.762176 3.684005 2.350119 4.254863 0.000000 3.709006 2.663087 2.044221 1.096119 2.151334 2.137181 3.978252 0.000000 2.860726 2.079481 2.681917 2.182619 1.096189 2.870412 2.604622 3.075281 0.000000 4.214398 2.072198 2.663840 2.153280 1.097140 3.493075 2.605620 2.456858 1.762509 0.000000 2.356866 2.655362 3.358396 2.179651 2.854733 1.093947 3.959521 2.484821 3.280001 3.833317 0.000000 2.337676 3.930458 2.616631 2.163514 3.497906 1.094499 5.299976 2.476712 3.844974 4.303707 1.774414 0.000000 2.651617 3.879621 0.972568 1.956327 2.588690 2.562874 4.863807 2.845857 2.438497 2.966919 3.580920 2.884337 0.000000 4.470965 2.074427 4.944859 4.029157 2.626512 4.459406 1.094315 4.569785 2.401057 2.993559 4.271636 5.548583 4.827950 0.000000 5.312864 2.046858 5.654785 4.444730 3.287479 4.807199 1.093238 4.606382 3.601374 3.597966 4.276897 5.822382 5.801866 1.776259 0.000000 5.457736 2.074773 4.935102 4.017815 2.625997 4.899436 1.094304 4.179101 2.982009 2.400771 4.729666 5.891058 5.118204 1.794467 1.776350 0.000000 2.8925583 1.3242977 1.0465762 -9.94498 -9.93703 -9.17869 -7.00383 -6.99105 -6.99014 -0.96589 -0.95344 -0.79875 -0.70366 -0.64151 -0.59673 -0.54670 -0.47089 -0.45667 -0.43941 -0.41894 -0.41057 -0.39365 -0.37298 -0.35130 -0.34028 -0.28559 -0.27587 -0.26846 -0.25782 -0.22921 -0.21209 0.00572 0.03715 0.06989 0.09856 0.11708 0.12373 0.13890 0.14684 0.16331 0.17059 0.17818 0.18573 0.19671 0.21616 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0.59750 0.45246 0.67736 -0.16534 -1.19166 -0.02021 -0.18155 -0.18662 0.08301 0.21023 -0.01733 0.00524 -0.00384 -0.01003 -0.00638 -0.17396 0.07949 -0.03756 0.01236 0.03320 -0.00207 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22407 0.97358 1.01220 1.07985 0.92287 1.80244 1.79558 1.79080 0.22754 0.22800 0.22815 0.91739 0.83082 0.77299 0.95891 0.83363 0.68982 1.13228 0.85950 0.93844 0.89102 1.00013 1.27854 1.17345 0.17183 0.41782 0.40022 1.13229 0.85953 0.94317 0.90189 1.19832 1.19188 1.07616 0.42452 0.42253 0.26812 1.17440 0.81407 0.74794 0.49941 0.82109 0.85809 0.89063 -0.00101 0.10732 0.18264 1.17436 0.81415 0.74949 0.58897 0.83088 0.90900 0.87861 0.04366 0.16491 0.13441 1.17433 0.81411 0.73406 0.76256 0.97083 0.86568 0.81648 0.27400 0.13077 0.09651 1.17430 0.81432 0.75124 0.64441 0.77924 0.96711 0.91932 0.08389 0.19134 0.17885 0.51820 0.22982 0.51868 0.28647 0.51975 0.25414 0.50983 0.19992 0.51208 0.19705 0.49376 0.16794 0.51921 0.27354 0.51772 0.24574 0.51940 0.27622 -1.9161 -0.0195 0.4088 1.9593 -47.8077 -55.9529 -46.4819 -1.4694 -3.0550 0.7578 2.2731 -5.8721 3.5989 -1.4694 -3.0550 0.7578 -48.1187 29.6709 -12.0732 -22.1603 6.0539 -1.8931 -0.8903 11.6957 -7.6774 1.7821 -852.9581 -425.8426 -151.2919 61.2879 -8.5954 42.8164 10.6161 -4.2156 15.4724 -233.8763 -167.4956 -86.5783 12.4450 -3.8562 22.2616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:7,6,5,4,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s3;s2s4;s1s4;s2;s4;s5;s5;s6;s6;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 3.929158 0.000000 3.159699 3.715148 0.000000 2.821297 2.410206 1.465822 0.000000 3.322089 1.465794 2.469482 1.538950 0.000000 1.910303 2.915078 2.488660 1.529132 2.562037 0.000000 4.931547 1.462387 4.894679 3.749793 2.433669 4.271078 0.000000 3.789655 2.622894 2.051776 1.106070 2.159030 2.132286 4.002781 0.000000 2.887552 2.129617 2.789372 2.192887 1.112375 2.838718 2.699777 3.092008 0.000000 4.283183 2.133228 2.663790 2.169234 1.109844 3.505047 2.733758 2.484623 1.809127 0.000000 2.446534 2.527522 3.442511 2.187489 2.759011 1.098561 3.809531 2.553562 3.084580 3.784513 0.000000 2.428611 3.894056 2.762400 2.193885 3.523623 1.098807 5.300106 2.476836 3.858871 4.345277 1.830361 0.000000 2.588441 4.079282 0.994904 2.005062 2.780882 2.582742 5.164066 2.865900 2.700506 3.132095 3.588704 2.896998 0.000000 4.691681 2.133214 5.126362 4.111333 2.723201 4.479687 1.110306 4.615803 2.513709 3.135333 4.070029 5.567530 5.186339 0.000000 5.563016 2.062654 5.749936 4.472639 3.353825 4.782804 1.101080 4.575845 3.687254 3.713433 4.101610 5.751728 6.059501 1.805780 0.000000 5.678186 2.134428 5.084516 4.124362 2.726627 4.957909 1.110320 4.263967 3.091671 2.556627 4.649198 5.950425 5.445577 1.806773 1.805060 0.000000 2.8466375 1.2235498 0.9857155 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10043 LenC2= 1998 LenP2D= 7021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.28D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -767.700623567494 -767.493875360807 0.206748206687 -767.816570731091 -0.322695370283 -767.822799754432 -0.006229023341 -767.826764595367 -0.003964840935 -767.826835548069 -0.000070952702 -767.826842903749 -0.000007355680 -767.826853524457 -0.000010620709 -767.826853588237 -0.000000063780 -767.826853597454 -0.000000009216 -767.826853647024 -0.000000049571 -767.826853647719 -0.000000000695 -767.826853647734 -0.000000000015 -767.826853647728 0.000000000006 -767.826853648 14 7.656591706905e+02 -2.600806289491e+03 6.741188255159e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.53844779e-01 -7.67561590e-03 1.60815237e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007819862 -0.022950611 0.033488100 0.007346795 -0.009661179 -0.023628430 0.008685211 0.029723432 -0.001041081 -0.003145766 -0.014729738 -0.001833649 0.002615758 0.007894723 -0.000768215 -0.010311075 0.011527117 -0.038716284 -0.013466117 -0.005370081 -0.000133191 0.000862439 0.003193733 -0.003509683 0.005375957 -0.006524808 0.009764697 -0.000525472 0.011039596 0.001991033 -0.004907195 -0.001810166 -0.001207469 0.003334143 0.004154561 -0.001547431 0.006868843 -0.008263557 0.015394882 -0.001639027 -0.004091602 0.011054926 -0.002383501 -0.002999749 -0.004411915 -0.006530855 0.008868329 0.005103712 0.038716284 0.011792169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.837768024049 -767.837795511463 -0.000027487414 -767.837794895557 0.000000615906 -767.837796117588 -0.000001222032 -767.837796129977 -0.000000012388 -767.837796132461 -0.000000002485 -767.837796132490 -0.000000000028 -767.837796132495 -0.000000000005 -767.837796132489 0.000000000006 -767.837796132 9 7.650921135188e+02 -2.581133558519e+03 6.647209013909e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 O O O O O O O O O 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 -100.696532 -18.771542 -18.767316 -9.969685 -9.959919 -9.948722 -9.942723 -9.175124 -7.000390 -6.987872 -6.987022 -0.944833 -0.933910 -0.773886 -0.701702 -0.640492 -0.596249 -0.541881 -0.463486 -0.447802 -0.429031 -0.416789 -0.399467 -0.390431 -0.364765 -0.345932 -0.335240 -0.286694 -0.278345 -0.267784 -0.261470 -0.230424 -0.212922 -0.039930 0.026979 0.064637 0.091788 0.108168 0.117680 0.127176 0.130311 0.154731 0.161018 0.169019 0.181331 0.193719 0.207729 0.221719 0.234975 0.248504 0.288810 0.304400 0.316161 0.323321 0.337998 0.371915 0.381003 0.407772 0.433310 0.465737 0.588086 0.638502 0.651104 0.697179 0.708938 0.758920 0.768175 0.804022 0.837540 0.877111 0.888125 0.921741 0.952823 0.983874 1.002277 1.042562 1.054463 1.075761 1.123055 1.125655 1.190432 1.220882 1.288736 1.635053 1.698459 5.901367 5.907916 5.925731 8.660782 22.437318 22.505427 22.562718 22.606735 41.486762 41.509769 217.533766 137.017161 29.118747 29.118677 15.959462 15.957239 15.958545 15.958979 21.398430 20.480551 20.496655 20.497900 2.433004 2.556965 2.484359 1.981594 1.792669 1.670046 1.670491 1.320789 1.388654 1.298757 1.415644 1.476363 1.248642 1.407713 1.469720 1.649904 2.119430 2.099548 2.305908 2.317764 2.302667 2.173079 2.426275 1.874711 1.575144 1.358888 1.365922 1.299912 1.695949 1.694891 1.265750 1.182987 1.085482 1.522238 1.626641 1.750047 1.613213 1.167695 1.436347 1.527895 1.715895 1.744397 1.787444 1.641121 1.548269 2.355072 2.054245 1.918486 2.106446 3.073124 2.487505 2.676687 3.197579 3.147476 2.777281 2.858745 2.831833 2.830745 3.029023 2.937648 3.024846 3.225289 2.861614 2.610662 2.625174 2.885623 2.754529 2.671122 2.611359 2.776928 2.616374 3.121981 4.967452 5.080167 16.533382 16.534738 16.540585 34.761699 57.409505 57.391691 57.399215 57.375322 105.850945 105.847455 561.720142 7.650921135188D+02 PT265.600S 2017-06-21T17:54:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O C C C C H H H H H H H H H -0.032457 -0.263232 -0.418420 -0.094586 -0.288457 -0.639326 -0.504018 0.251971 0.194841 0.226106 0.290245 0.290874 0.338293 0.207250 0.236537 0.204377 0.00000 -9.94872 -9.94272 -9.17512 -7.00039 -6.98787 -6.98702 -0.94483 -0.93391 -0.77389 -0.70170 -0.64049 -0.59625 -0.54188 -0.46349 -0.44780 -0.42903 -0.41679 -0.39947 -0.39043 -0.36477 -0.34593 -0.33524 -0.28669 -0.27835 -0.26778 -0.26147 -0.23042 -0.21292 -0.03993 0.02698 0.06464 0.09179 0.10817 0.11768 0.12718 0.13031 0.15473 0.16102 0.16902 0.18133 0.19372 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-0.63925 0.02452 -1.27932 -0.46234 -0.06583 -0.91314 0.18407 1.42351 0.85435 0.01410 -0.93610 -0.21116 -0.95885 0.06100 0.23874 -0.03864 0.07526 0.19163 -0.00639 0.00287 0.00067 0.00037 -0.01243 -0.16622 0.08573 -0.03355 0.01410 0.02790 0.00016 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22404 0.97395 1.01239 1.07967 0.93286 1.80102 1.79669 1.78968 0.22798 0.22837 0.22879 0.89539 0.83931 0.75185 0.95338 0.89154 0.72168 1.13238 0.85942 0.94322 0.90889 0.98524 1.28308 1.14302 0.19974 0.43334 0.40562 1.13237 0.85946 0.94747 0.91327 1.16136 1.14323 1.12864 0.39730 0.41153 0.33915 1.17445 0.81408 0.74704 0.51451 0.81398 0.84649 0.88624 0.00518 0.09086 0.19013 1.17444 0.81417 0.74857 0.60387 0.80915 0.91312 0.85944 0.03751 0.17713 0.12213 1.17450 0.81407 0.73926 0.77421 0.95376 0.85920 0.76500 0.26032 0.13615 0.11352 1.17437 0.81435 0.74934 0.65976 0.75517 0.95178 0.92066 0.08297 0.19480 0.18643 0.51244 0.23868 0.51076 0.29118 0.51290 0.26329 0.50472 0.19857 0.50957 0.20453 0.48111 0.17914 0.51223 0.27938 0.51394 0.25201 0.51235 0.28096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O C C C C H H H H H H H H H -0.092419 -0.293966 -0.433768 -0.082948 -0.259521 -0.589986 -0.489647 0.248880 0.198062 0.223809 0.296710 0.285901 0.339757 0.208395 0.234050 0.206692 0.00000 -7.74372744e-01 -1.16369064e-01 3.59330468e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9683 -0.2958 0.0913 1.9925 -47.0309 -56.3888 -47.1161 -0.7370 -3.3335 1.1361 3.1477 -6.2102 3.0625 -0.7370 -3.3335 1.1361 -54.0289 24.3513 -17.1794 -25.4949 6.2825 -2.6033 -3.2505 9.8040 -9.4648 1.8620 -911.1108 -427.7473 -164.7986 70.4364 -23.0810 44.4518 16.7292 -23.4802 19.3503 -247.3592 -178.1707 -89.1819 17.2375 -10.4103 22.9916 0 -767.8377961 4.011E-9 1.511E-4 2.340238,-4.617154,2.276916,-0.5479585,-2.4783719,0.8446363 C01 [X(C4H9Cl1O2)] -0.7743727 -0.1163691 0.035933 @ -0.000084334 0.000119443 -0.000206158 -0.000167852 0.000045995 0.000277958 -0.000263763 -0.000113218 -0.000059139 0.000312541 0.000266528 0.000270738 -0.000140248 -0.000102990 -0.000301571 0.000086705 -0.000306857 0.000355008 0.000334479 0.000022849 -0.000251310 -0.000010339 -0.000030729 -0.000062176 0.000053817 -0.000015824 0.000079816 0.000003611 0.000088079 0.000044073 -0.000007894 0.000020134 -0.000084345 0.000011072 0.000013464 -0.000103265 0.000044357 0.000023352 -0.000052389 -0.000029752 -0.000036689 0.000074646 -0.000082927 -0.000043684 -0.000013592 -0.000059472 0.000050147 0.000031706 115.4946 AuxInfo=1/0/N:7,6,5,4,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s3;s2s4;s1s4;s2;s4;s5;s5;s6;s6;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000097988 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 115.4946 0 1 AuxInfo=1/0/N:7,6,5,4,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s3;s2s4;s1s4;s2;s4;s5;s5;s6;s6;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23013.inp" -scrdir="/scratch/" chk=000097988-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 000097988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 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 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 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 (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| 0.000430 0.000162 0.017328 0.006923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.481770e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 383.4827649284 96 216 96 33 33 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:7,6,5,4,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s3;s2s4;s1s4;s2;s4;s5;s5;s6;s6;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 3.929158 0.000000 3.159699 3.715148 0.000000 2.821297 2.410206 1.465822 0.000000 3.322089 1.465793 2.469482 1.538949 0.000000 1.910302 2.915078 2.488660 1.529131 2.562036 0.000000 4.931547 1.462388 4.894680 3.749793 2.433669 4.271078 0.000000 3.789654 2.622894 2.051776 1.106070 2.159029 2.132286 4.002782 0.000000 2.887552 2.129618 2.789372 2.192887 1.112375 2.838718 2.699778 3.092008 0.000000 4.283183 2.133228 2.663790 2.169234 1.109845 3.505047 2.733759 2.484623 1.809127 0.000000 2.446534 2.527521 3.442511 2.187489 2.759010 1.098561 3.809531 2.553562 3.084580 3.784513 0.000000 2.428610 3.894056 2.762400 2.193885 3.523623 1.098807 5.300107 2.476837 3.858871 4.345277 1.830361 0.000000 2.588440 4.079281 0.994904 2.005061 2.780881 2.582742 5.164065 2.865900 2.700505 3.132094 3.588703 2.896998 0.000000 4.691680 2.133214 5.126362 4.111333 2.723201 4.479687 1.110306 4.615803 2.513709 3.135333 4.070028 5.567530 5.186338 0.000000 5.563016 2.062654 5.749936 4.472639 3.353824 4.782804 1.101080 4.575845 3.687254 3.713433 4.101610 5.751728 6.059501 1.805781 0.000000 5.678186 2.134428 5.084516 4.124362 2.726627 4.957909 1.110320 4.263968 3.091672 2.556628 4.649197 5.950425 5.445577 1.806773 1.805059 0.000000 C4H9ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:7,6,5,4,1,3,2/rA:16ClOOCCCCHHHHHHHHH/rB:;;s3;s2s4;s1s4;s2;s4;s5;s5;s6;s6;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 2.8466379 1.2235498 0.9857155 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= 2080 NPrTT= 10043 LenC2= 1998 LenP2D= 7021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.28D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -767.719283923156 -767.738743705765 -0.019459782608 -767.830785266757 -0.092041560992 -767.833408217598 -0.002622950841 -767.837728109683 -0.004319892085 -767.837849904073 -0.000121794390 -767.837856821734 -0.000006917661 -767.837794155850 0.000062665884 -767.837794235170 -0.000000079320 -767.837794229108 0.000000006062 -767.837794248419 -0.000000019311 -767.837794249147 -0.000000000728 -767.837794249175 -0.000000000028 -767.837794249183 -0.000000000007 -767.837794249 14 7.650921583524e+02 -2.581133703506e+03 6.647209859762e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808704. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11799607. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.08D-15 1.96D-09 XBig12= 5.33D+01 2.64D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.08D-15 1.96D-09 XBig12= 6.88D+00 6.57D-01. 48 vectors produced by pass 2 Test12= 4.08D-15 1.96D-09 XBig12= 2.33D-02 2.42D-02. 48 vectors produced by pass 3 Test12= 4.08D-15 1.96D-09 XBig12= 5.56D-06 2.67D-04. 24 vectors produced by pass 4 Test12= 4.08D-15 1.96D-09 XBig12= 2.73D-10 2.33D-06. 3 vectors produced by pass 5 Test12= 4.08D-15 1.96D-09 XBig12= 1.48D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 219 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.097 1.273 57.603 4.712 3.026 53.997 88.652 5.850 92.186 15.226 9.796 91.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT250.200S 2017-06-21T17:55:45.000+02:00 -100.69653 -18.77154 -18.76731 -9.96968 -9.95992 -9.94872 -9.94272 -9.17512 -7.00038 -6.98787 -6.98702 -0.94483 -0.93391 -0.77388 -0.70170 -0.64049 -0.59625 -0.54188 -0.46349 -0.44780 -0.42903 -0.41679 -0.39947 -0.39043 -0.36476 -0.34593 -0.33524 -0.28669 -0.27834 -0.26778 -0.26147 -0.23042 -0.21292 -0.03993 0.02698 0.06464 0.09179 0.10817 0.11768 0.12718 0.13031 0.15473 0.16102 0.16903 0.18132 0.19372 0.20773 0.22172 0.23496 0.24853 0.28881 0.30440 0.31617 0.32334 0.33800 0.37188 0.38101 0.40778 0.43328 0.46573 0.58813 0.63850 0.65112 0.69716 0.70894 0.75891 0.76817 0.80401 0.83754 0.87711 0.88812 0.92174 0.95283 0.98388 1.00228 1.04254 1.05446 1.07577 1.12305 1.12566 1.19044 1.22088 1.28873 1.63506 1.69846 5.90140 5.90788 5.92575 8.66079 22.43732 22.50543 22.56272 22.60674 41.48677 41.50977 217.53377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O C C C C H H H H H H H H H -0.092437 -0.293922 -0.433789 -0.082885 -0.259724 -0.589983 -0.489607 0.248899 0.198114 0.223853 0.296713 0.285900 0.339751 0.208392 0.234034 0.206690 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O O C C C C -0.092437 -0.293922 -0.094037 0.166014 0.162243 -0.007370 0.159510 0.00000 7.39374804e-01 -2.52495597e-01 -6.32548876e-02 6.50965900e+01 1.27314990e+00 5.76027564e+01 4.71171723e+00 3.02583554e+00 5.39970983e+01 -16.1794 0.0028 0.0037 0.0038 7.7366 13.7690 52.7728 87.2322 146.7834 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 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 52.6352 87.2234 146.7522 176.3295 195.2481 231.7351 319.0262 395.8543 415.4829 444.4294 514.8940 663.8549 832.3939 887.9952 897.6816 986.4930 1047.1574 1061.2477 1098.4791 1116.7386 1152.9957 1170.5938 1208.2868 1226.8859 1281.7749 1321.1306 1360.8758 1381.1564 1421.3652 1439.3730 1459.2171 1467.5307 1482.7393 2932.8786 2943.4936 3003.1743 3011.0991 3036.9373 3075.1453 3107.2372 3168.0217 3501.1480 4.6046 2.7260 2.4616 3.2906 3.5889 1.4575 2.7975 2.4960 1.4027 2.8978 3.9860 3.7554 2.8512 2.2319 3.6441 1.9892 1.5695 4.8646 1.7978 1.2778 1.3387 1.1899 1.5692 1.3531 1.2687 1.2972 1.2568 1.3875 1.1086 1.1478 1.0509 1.0631 1.0686 1.0363 1.0536 1.1029 1.1034 1.0857 1.0570 1.0981 1.1123 1.0653 0.0075 0.0122 0.0312 0.0603 0.0806 0.0461 0.1678 0.2304 0.1427 0.3372 0.6226 0.9751 1.1640 1.0369 1.7302 1.1406 1.0140 3.2280 1.2781 0.9389 1.0486 0.9607 1.3498 1.2000 1.2281 1.3340 1.3714 1.5594 1.3196 1.4010 1.3184 1.3490 1.3842 5.2521 5.3786 5.8605 5.8945 5.8995 5.8891 6.2464 6.5772 7.6936 0.5031 10.5094 6.7642 3.1775 3.1774 7.9433 1.6203 5.1902 148.4243 8.6668 30.4225 15.7076 21.2368 5.4435 15.0371 55.9218 10.5538 83.1221 88.5785 1.8628 2.2112 5.6849 21.1922 7.2721 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