Gaussian 09 GINC-KIMIK2158 CBGUSER 000158649 EM64L-G09RevD.01 2-Sep-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 192.55380319999995 0 1 AuxInfo=1/0/N:7,8,12,9,5,10,13,11,6,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:24ClFONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s1s6;s4s9;s10;s2s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25579.inp" -scrdir="/scratch/" chk=000158649.chk nprocshared=12 mem=21GB #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 000158649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 10 13 5 6 11 23 24 7 8 14 9 10 15 16 17 18 19 20 11 21 12 13 13 22 1.725 1.3405 1.4259 1.3631 1.4104 1.0113 1.0114 1.5211 1.5211 1.0986 1.3949 1.3948 1.0942 1.0953 1.0955 1.0943 1.0945 1.0957 1.3949 1.0868 1.3948 1.395 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 11 11 23 3 3 3 7 7 8 3 3 9 5 5 5 15 15 16 5 5 5 18 18 19 6 6 11 1 1 6 4 4 9 10 10 13 2 2 11 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 23 24 24 7 8 14 8 14 14 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 6 12 12 9 13 13 13 22 22 11 12 12 116.9978 120.1174 119.8792 120.0025 109.2127 109.2234 111.2936 111.8783 107.0716 108.1623 118.7507 121.2545 119.9948 111.412 110.4548 110.9017 108.5278 108.7045 106.6888 111.2833 111.049 110.7757 108.4483 108.5655 106.5571 120.0061 120.4953 119.4944 120.9644 119.032 120.0036 119.9139 120.0935 119.9926 120.0037 120.8895 119.1068 120.4777 119.5231 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 6 5 5 23 23 24 24 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 3 3 10 10 3 3 9 9 6 6 21 21 1 1 6 6 4 4 9 9 10 10 22 22 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 8 14 9 10 9 13 9 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 21 11 21 1 12 1 12 4 13 4 13 13 22 13 22 2 12 2 12 2 11 2 11 118.6704 -118.6846 0.6697 59.9972 -120.0634 -0.2132 179.8441 -179.8621 0.1951 179.4241 -59.8752 58.1935 58.3819 179.0826 -62.8487 -59.958 60.7427 178.8114 -179.8061 59.2761 -58.9261 -58.7702 -179.688 62.1099 58.9188 -61.999 179.7989 179.9411 0.6842 0.0008 -179.256 0.0484 -179.9495 179.9871 -0.0108 -179.9338 0.009 -0.6695 179.2733 -179.9869 0.0058 0.011 -179.9963 -0.0314 179.9339 -179.9741 -0.0088 179.9644 -0.0012 -0.0284 -179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5011 LenP2D= 16873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.66D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00385 0.00492 0.01499 0.01556 0.01964 0.02063 0.02150 0.02156 0.02157 0.02159 0.02160 0.02203 0.02677 0.04122 0.04405 0.05401 0.05569 0.05721 0.05771 0.05897 0.08254 0.14224 0.15420 0.15778 0.15991 0.16018 0.16024 0.16052 0.16103 0.16138 0.16401 0.17268 0.18370 0.19703 0.23208 0.24362 0.24898 0.24984 0.25113 0.26758 0.28741 0.30465 0.30999 0.33969 0.34193 0.34223 0.34313 0.34343 0.34542 0.34680 0.35144 0.35262 0.36308 0.42553 0.42617 0.44229 0.44449 0.45736 0.45766 0.46662 0.46744 0.49853 0.51426 0.52139 0.70763 RFO step: Lambda=-2.95238036D-07. 1 2 3 0.00218238 0.00000246 0.00000000 0.00000203 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.42994 2.68498 2.81899 2.63676 2.62773 1.91707 1.91983 2.89484 2.90805 2.09778 2.68094 2.68603 2.08802 2.08422 2.08578 2.08917 2.08522 2.08619 2.68655 2.06679 2.65789 2.67843 2.63987 2.06507 2.09397 2.11538 2.08780 2.07995 1.82590 1.92151 1.89411 1.97235 1.91068 1.93499 2.17629 2.03025 2.07643 1.92367 1.93170 1.92282 1.89865 1.89702 1.88918 1.92317 1.95489 1.91551 1.89006 1.89178 1.88695 2.11802 2.09862 2.06654 2.09334 2.08118 2.10866 2.14461 2.09574 2.04283 2.07109 2.11422 2.09788 2.04407 2.08978 2.14933 2.81305 -1.34602 0.77467 -0.09133 3.07307 -0.01027 3.13333 -3.14044 0.00317 -3.13476 -1.03366 1.05507 1.05808 -3.12401 -1.03527 -1.10784 0.99326 3.08199 3.13600 1.03081 -1.06522 -1.11267 3.06532 0.96929 1.03986 -1.06532 3.12183 -3.11228 0.02422 0.00595 -3.14073 -0.02064 3.11614 -3.14080 -0.00402 3.13914 -0.00441 0.00255 -3.14100 3.13752 -0.00354 0.00071 -3.14036 0.00188 3.14067 -3.13781 0.00098 3.13956 0.00084 -0.00256 -3.14128 -0.00003 0.00002 -0.00002 -0.00005 -0.00003 0.00001 0.00000 -0.00007 0.00006 0.00009 0.00011 0.00006 0.00002 0.00002 0.00002 0.00002 0.00006 0.00002 0.00002 0.00001 0.00004 0.00007 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00002 0.00002 0.00009 -0.00001 -0.00004 0.00006 -0.00007 0.00001 -0.00001 -0.00006 0.00004 0.00003 -0.00001 0.00001 0.00003 -0.00006 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00010 0.00005 0.00007 0.00006 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00017 0.00006 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00010 0.00004 0.00017 -0.00020 0.00004 -0.00004 0.00002 0.00009 -0.00003 -0.00009 -0.00011 -0.00007 0.00013 0.00004 -0.00006 -0.00002 0.00021 -0.00003 -0.00004 0.00007 -0.00039 0.00002 0.00000 0.00046 -0.00007 -0.00006 -0.00005 0.00005 0.00001 -0.00017 -0.00027 0.00037 0.00002 0.00003 0.00001 0.00028 -0.00048 0.00044 -0.00011 -0.00009 -0.00005 0.00003 -0.00017 0.00014 0.00006 -0.00008 0.00002 0.00011 -0.00002 -0.00009 -0.00009 0.00004 0.00005 -0.00004 -0.00008 0.00012 -0.00175 -0.00142 -0.00147 0.00366 0.00316 0.00054 0.00054 0.00058 0.00058 0.00117 0.00092 0.00100 0.00114 0.00089 0.00097 0.00092 0.00067 0.00076 -0.00183 -0.00157 -0.00149 -0.00202 -0.00176 -0.00168 -0.00181 -0.00155 -0.00147 -0.00068 -0.00093 -0.00017 -0.00042 0.00046 0.00047 0.00000 0.00000 0.00021 0.00021 0.00046 0.00046 0.00012 0.00004 0.00011 0.00003 -0.00007 -0.00009 -0.00007 -0.00009 -0.00009 -0.00007 -0.00001 0.00001 -0.00008 -0.00004 0.00000 -0.00012 -0.00002 0.00001 0.00000 -0.00015 0.00005 0.00023 0.00011 0.00024 0.00004 0.00007 -0.00001 -0.00001 0.00015 0.00010 0.00007 0.00007 0.00001 0.00011 -0.00003 0.00008 0.00029 -0.00006 -0.00004 0.00011 0.00002 0.00007 0.00005 0.00001 0.00003 -0.00016 0.00028 -0.00032 0.00004 0.00013 -0.00030 -0.00003 0.00016 -0.00007 0.00011 -0.00007 -0.00005 0.00012 -0.00008 0.00008 0.00000 -0.00007 0.00014 -0.00007 0.00005 0.00007 -0.00012 -0.00003 -0.00006 0.00009 0.00016 -0.00020 0.00004 0.00002 0.00007 -0.00010 0.00290 0.00296 0.00284 -0.00241 -0.00182 0.00092 0.00090 0.00063 0.00061 -0.00017 -0.00007 -0.00015 -0.00027 -0.00017 -0.00025 -0.00009 0.00001 -0.00007 -0.00192 -0.00174 -0.00179 -0.00184 -0.00166 -0.00172 -0.00192 -0.00174 -0.00179 0.00041 0.00004 -0.00020 -0.00057 -0.00052 -0.00033 0.00003 0.00022 0.00003 0.00004 0.00039 0.00041 0.00010 0.00014 -0.00008 -0.00005 -0.00007 0.00012 -0.00008 0.00010 0.00011 -0.00009 0.00008 -0.00012 -0.00021 0.00014 0.00006 -0.00009 -0.00005 0.00002 0.00000 -0.00018 0.00014 0.00027 0.00028 0.00004 0.00008 0.00003 0.00001 0.00008 0.00012 0.00001 -0.00005 0.00000 0.00013 0.00015 -0.00010 0.00006 0.00050 -0.00010 -0.00008 0.00018 -0.00037 0.00009 0.00005 0.00047 -0.00004 -0.00021 0.00022 -0.00027 0.00005 -0.00003 -0.00057 0.00034 0.00019 -0.00004 0.00012 0.00022 -0.00053 0.00056 -0.00019 -0.00001 -0.00005 -0.00005 -0.00004 0.00008 0.00011 -0.00001 -0.00010 0.00008 -0.00008 0.00000 0.00008 -0.00016 0.00009 -0.00001 -0.00001 0.00002 0.00115 0.00154 0.00136 0.00125 0.00134 0.00146 0.00144 0.00121 0.00120 0.00100 0.00084 0.00085 0.00087 0.00071 0.00072 0.00084 0.00068 0.00069 -0.00376 -0.00331 -0.00328 -0.00387 -0.00342 -0.00340 -0.00373 -0.00329 -0.00326 -0.00027 -0.00089 -0.00037 -0.00099 -0.00006 0.00014 0.00003 0.00023 0.00024 0.00025 0.00085 0.00086 0.00022 0.00017 0.00003 -0.00002 -0.00014 0.00003 -0.00016 0.00001 0.00002 -0.00015 0.00007 -0.00010 3.42973 2.68512 2.81906 2.63667 2.62768 1.91709 1.91983 2.89466 2.90819 2.09805 2.68123 2.68607 2.08810 2.08425 2.08579 2.08925 2.08534 2.08620 2.68650 2.06678 2.65802 2.67858 2.63977 2.06513 2.09446 2.11529 2.08772 2.08013 1.82553 1.92160 1.89415 1.97283 1.91064 1.93478 2.17651 2.02998 2.07647 1.92364 1.93114 1.92316 1.89884 1.89698 1.88930 1.92339 1.95436 1.91606 1.88987 1.89177 1.88690 2.11797 2.09858 2.06662 2.09345 2.08117 2.10856 2.14469 2.09566 2.04283 2.07116 2.11406 2.09797 2.04406 2.08977 2.14935 2.81420 -1.34447 0.77604 -0.09009 3.07441 -0.00882 3.13477 -3.13922 0.00437 -3.13376 -1.03282 1.05592 1.05895 -3.12329 -1.03455 -1.10700 0.99394 3.08268 3.13224 1.02750 -1.06851 -1.11654 3.06190 0.96589 1.03613 -1.06861 3.11856 -3.11255 0.02334 0.00558 3.14146 -0.02070 3.11627 -3.14077 -0.00380 3.13937 -0.00416 0.00339 -3.14014 3.13774 -0.00337 0.00073 -3.14038 0.00174 3.14070 -3.13797 0.00099 3.13958 0.00069 -0.00249 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000032 0.007668 0.002182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.935197e-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 R22 R23 R24 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 10 13 5 6 11 23 24 7 8 14 9 10 15 16 17 18 19 20 11 21 12 13 13 22 1.815 1.4208 1.4917 1.3953 1.3905 1.0145 1.0159 1.5319 1.5389 1.1101 1.4187 1.4214 1.1049 1.1029 1.1037 1.1055 1.1035 1.104 1.4217 1.0937 1.4065 1.4174 1.397 1.0928 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 11 11 23 3 3 3 7 7 8 3 3 9 5 5 5 15 15 16 5 5 5 18 18 19 6 6 11 1 1 6 4 4 9 10 10 13 2 2 11 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 23 24 24 7 8 14 8 14 14 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 6 12 12 9 13 13 13 22 22 11 12 12 119.9755 121.2025 119.6219 119.1724 104.6165 110.0945 108.5244 113.0076 109.4737 110.8669 124.6921 116.3248 118.9706 110.2181 110.6785 110.1693 108.7848 108.6911 108.2421 110.1895 112.0067 109.7504 108.2926 108.3911 108.1143 121.3537 120.2418 118.4038 119.9394 119.2427 120.8173 122.8772 120.0773 117.0455 118.6645 121.1358 120.1998 117.1165 119.7356 123.1477 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 6 6 6 5 5 23 23 24 24 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 3 3 10 10 3 3 9 9 6 6 21 21 1 1 6 6 4 4 9 9 10 10 22 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 8 14 9 10 9 13 9 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 21 11 21 1 12 1 12 4 13 4 13 13 22 13 22 2 12 2 12 2 11 2 161.1761 -77.121 44.3854 -5.233 176.0737 -0.5887 179.5267 -179.9337 0.1817 -179.6087 -59.2246 60.451 60.6236 -178.9923 -59.3168 -63.4746 56.9095 176.585 179.6796 59.0613 -61.0327 -63.7515 175.6302 55.5362 59.5797 -61.0386 178.8675 -178.3204 1.3878 0.341 180.0492 -1.1827 178.5414 -179.9548 -0.2306 179.8592 -0.2529 0.1458 -179.9663 179.7665 -0.2031 0.0404 -179.9292 0.1079 179.9474 -179.7833 0.0562 179.8834 0.048 -0.1467 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.55380319999995 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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-2.7118 0.8146 26.6065 -76.6379 2.6260 37.6762 -34.7949 6.4403 10.9291 -13.1759 1.2705 -0.5925 -2451.5501 -1215.5430 -193.1540 -30.5228 3.0638 -23.2575 14.4154 11.4651 6.6983 -565.8552 -449.8917 -262.6560 -11.6134 7.5524 15.2789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.55380319999995 AuxInfo=1/0/N:7,8,12,9,5,10,13,11,6,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:24ClFONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s1s6;s4s9;s10;s2s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.221227 0.000000 2.963721 5.617898 0.000000 6.051753 2.762557 4.960710 0.000000 4.438101 6.552595 1.491747 5.271530 0.000000 2.808895 4.225469 1.395311 3.762523 2.500422 0.000000 4.924008 7.870722 2.392761 6.721681 1.531885 3.699012 0.000000 5.139862 6.876520 2.484119 5.437408 1.538873 3.186869 2.560777 0.000000 4.123746 3.709032 2.492577 2.470008 2.952912 1.418695 4.378786 3.385488 0.000000 1.815047 3.714633 2.392955 4.236934 3.775687 1.421386 4.755498 4.412323 2.446727 0.000000 4.662054 2.421469 3.780516 1.390534 4.374322 2.476423 5.787602 4.692405 1.421659 2.847037 0.000000 2.786899 2.437052 3.696590 3.730188 4.957209 2.459050 6.064448 5.472569 2.829296 1.406495 2.475027 0.000000 4.083391 1.420832 4.197124 2.432696 5.162724 2.804772 6.461926 5.556421 2.421256 2.411367 1.417366 1.396961 0.000000 5.012240 6.340578 2.123643 4.744086 1.110095 2.685147 2.170902 2.194864 2.677735 4.058920 4.038753 5.057562 5.018370 0.000000 6.019916 8.677485 3.375924 7.247317 2.176575 4.596598 1.104934 2.822561 5.053780 5.758838 6.466797 7.022133 7.290336 2.533181 0.000000 4.823961 7.893680 2.627539 6.896254 2.180906 3.842094 1.102922 3.515468 4.586968 4.760820 5.926858 6.048089 6.507294 2.496305 1.795039 0.000000 4.695137 8.243920 2.630772 7.347414 2.175062 4.020384 1.103745 2.811024 4.922521 4.869396 6.306769 6.247732 6.823371 3.089260 1.794656 1.787968 0.000000 6.209462 7.726945 3.444665 5.992355 2.182812 4.168662 2.849016 1.105542 4.163519 5.460939 5.441377 6.484729 6.447849 2.534909 2.663846 3.851431 3.217229 0.000000 5.161386 6.113268 2.758831 4.608657 2.204159 2.954889 3.524143 1.103451 2.832522 4.142406 3.964692 4.981949 4.880802 2.570389 3.850799 4.363206 3.805491 1.790423 0.000000 4.965638 7.338567 2.740478 6.215884 2.176014 3.588253 2.777248 1.103964 4.088717 4.577269 5.348011 5.718219 6.010410 3.103942 3.128158 3.789156 2.573670 1.791950 1.787129 0.000000 4.993003 4.584056 2.771216 2.704590 2.634644 2.184449 4.092677 2.943415 1.093696 3.442957 2.167147 3.922949 3.411357 2.094225 4.553873 4.406240 4.786315 3.482974 2.420176 3.861078 0.000000 2.930829 2.667116 4.574099 4.596063 5.922892 3.455009 6.929193 6.439159 3.921968 2.182175 3.456792 1.092790 2.163674 6.086407 7.933132 6.857401 7.015461 7.481582 5.970151 6.578150 5.015564 0.000000 6.658107 3.776362 5.129116 1.014470 5.147215 4.116150 6.588171 5.227567 2.707575 4.859566 2.103415 4.569062 3.359152 4.494806 6.968441 6.820311 7.300905 5.608008 4.416522 6.114867 2.515536 5.504305 0.000000 6.588296 2.392675 5.839029 1.015930 6.251762 4.563640 7.695198 6.404977 3.378388 4.801235 2.088589 4.019790 2.625571 5.742806 8.249491 7.834568 8.294558 6.978401 5.539161 7.138281 3.713993 4.706466 1.750999 0.000000 0.8906254 0.4669088 0.3215773 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5003 LenP2D= 16726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.13D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1038.36529361825 -1038.43635028634 -0.071056668092 -1038.59342042550 -0.157070139163 -1038.59691796201 -0.003497536501 -1038.61154444737 -0.014626485366 -1038.61195498442 -0.000410537051 -1038.61197945466 -0.000024470236 -1038.61198435910 -0.000004904440 -1038.61184666271 0.000137696390 -1038.61184681769 -0.000000154982 -1038.61184683945 -0.000000021762 -1038.61184715353 -0.000000314083 -1038.61184716411 -0.000000010576 -1038.61184716457 -0.000000000454 -1038.61184716462 -0.000000000057 -1038.61184716460 0.000000000020 -1038.61184716 16 1.035455889017e+03 -4.251693339883e+03 1.275430509522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138478. IVT= 98278 IEndB= 98278 NGot= 2818572288 MDV= 2735520371 LenX= 2735520371 LenY= 2735494330 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.53680265e-02 -1.55355141e+00 5.09332160e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.022083417 0.036648177 -0.002180674 0.053522994 -0.003673978 0.009603663 -0.008769089 0.022065064 -0.022068462 -0.003441487 0.013099420 0.000052778 -0.025758169 -0.017389478 0.019786305 0.006584231 -0.009647458 0.000493193 -0.001806840 0.008940463 -0.000215705 -0.001569354 -0.004086070 -0.005873578 0.001693393 -0.001174724 0.000424624 0.015735683 -0.013201796 0.000380932 0.019073039 -0.042435598 0.002408179 0.011352241 0.000944154 0.000584971 -0.048174130 0.019049709 -0.007918411 0.009269435 -0.001823445 0.002977838 -0.003802431 -0.004011377 0.004300654 0.003163070 0.004110829 0.003719584 -0.003905593 0.000919770 -0.004928500 -0.004000937 -0.002935808 0.004424085 0.004700821 -0.005393785 -0.001830573 -0.004210643 0.003279509 -0.003531271 -0.003330027 -0.003196528 -0.001348296 0.001969467 0.004443026 0.000599740 0.000155870 -0.002818171 -0.000257760 0.003631872 -0.001711906 0.000396683 0.053522994 0.013735500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.63258456588 -1038.63260821834 -0.000023652461 -1038.63260769050 0.000000527839 -1038.63260835439 -0.000000663887 -1038.63260836352 -0.000000009135 -1038.63260836639 -0.000000002872 -1038.63260836659 -0.000000000194 -1038.63260836662 -0.000000000035 -1038.63260836662 0.000000000003 -1038.63260837 9 1.034546203940e+03 -4.212343754814e+03 1.256424296550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138478. IVT= 98278 IEndB= 98278 NGot= 2818572288 MDV= 2735520371 LenX= 2735520371 LenY= 2735494330 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.691665 -24.274384 -18.790882 -14.018428 -9.979661 -9.976291 -9.969575 -9.967849 -9.954485 -9.921384 -9.914912 -9.896819 -9.892729 -9.170507 -6.996625 -6.982417 -6.981961 -1.099120 -0.968923 -0.853682 -0.798336 -0.749400 -0.727129 -0.682872 -0.655588 -0.631481 -0.588249 -0.552486 -0.536990 -0.497504 -0.493380 -0.466336 -0.443284 -0.430617 -0.415386 -0.404911 -0.395453 -0.387679 -0.377138 -0.363906 -0.352794 -0.350686 -0.342633 -0.323804 -0.322527 -0.316739 -0.310888 -0.283352 -0.278788 -0.254144 -0.245725 -0.205415 -0.172896 -0.039338 -0.018651 -0.012662 0.032808 0.060911 0.071343 0.088382 0.096400 0.099114 0.109858 0.114571 0.128531 0.144100 0.146783 0.159641 0.171520 0.174241 0.185049 0.188267 0.201433 0.220358 0.224396 0.232344 0.248653 0.255414 0.268204 0.288506 0.288904 0.303949 0.318372 0.324663 0.339889 0.345308 0.350143 0.359976 0.369451 0.369949 0.383417 0.391981 0.395960 0.402229 0.408801 0.420318 0.422182 0.441824 0.461657 0.470500 0.482063 0.526580 0.538096 0.546204 0.563182 0.580320 0.613652 0.656465 0.664088 0.691331 0.698524 0.741025 0.774388 0.806094 0.833483 0.844591 0.873030 0.890031 0.909530 0.924881 0.945265 0.954207 0.960651 0.970823 0.990501 1.020755 1.048569 1.056390 1.071922 1.093986 1.113921 1.117663 1.140971 1.155978 1.181161 1.237753 1.255575 1.270289 1.294846 1.375245 1.445059 1.813921 1.948447 5.890210 5.923039 5.925314 8.840348 22.238504 22.479605 22.512306 22.575251 22.616352 22.632631 22.643020 22.680725 22.771288 31.484631 41.576140 52.992311 217.743497 137.016931 37.168238 29.115734 22.047100 15.956250 15.956687 15.960928 15.956317 15.955674 15.953998 15.954244 15.956191 15.955990 21.398367 20.478901 20.497882 20.498147 3.674151 2.507469 1.885054 1.978282 2.361019 1.567252 1.824410 2.096773 1.380693 1.555236 1.943112 1.532191 1.458128 1.476174 2.214452 1.742630 1.556653 1.221117 1.298408 1.617806 1.593567 1.808832 2.037165 1.132404 1.645404 1.433433 1.671514 1.456937 2.346228 1.487601 2.054394 1.895167 2.456682 1.933649 1.721955 1.879580 1.568311 1.907390 2.686595 2.058043 2.311636 1.615181 1.301192 1.604592 1.474226 1.407739 1.594008 1.193552 1.442472 1.243141 1.224263 1.409683 1.651205 1.242631 1.239613 1.163470 1.381478 1.258851 1.717487 1.682192 1.452979 1.350707 1.475154 1.429729 1.273114 1.424218 1.131721 1.502652 1.781239 1.945818 2.098986 1.816924 1.996225 2.004045 1.838665 2.257105 2.390845 2.330309 2.237486 2.007212 1.995286 1.908459 2.217169 1.972596 1.898728 1.828218 2.428145 2.945905 2.279391 2.609405 2.757394 2.883525 2.440879 3.036170 2.884324 2.489231 2.761457 2.834623 2.891510 2.818765 3.112915 3.296810 2.942288 2.889829 3.117114 2.975124 3.072722 2.935330 2.898581 3.066876 2.651231 2.797961 2.722227 2.819931 2.871515 2.752860 2.719065 3.094323 3.025853 3.049420 2.782244 2.798400 3.195029 3.531077 5.442584 6.382752 16.518366 16.566693 16.529575 34.867781 57.409047 57.412717 57.407917 57.406398 57.379300 57.392945 57.395179 57.398037 57.383994 80.070840 105.841195 135.434211 561.945132 1.034546203940D+03 PT2644.400S Sat Sep 2 00:36:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl F O N C C C C C C C C C H H H H H H H H H H H 0.013855 -0.178026 -0.262490 -0.712616 0.016167 0.573035 -0.686313 -0.685130 -0.534539 -0.427981 0.375703 -0.317946 0.153440 0.204556 0.203521 0.233860 0.226609 0.210374 0.216366 0.232147 0.242422 0.272790 0.308252 0.321941 0.00000 -9.97629 -9.96957 -9.96785 -9.95449 -9.92138 -9.91491 -9.89682 -9.89273 -9.17051 -6.99662 -6.98242 -6.98196 -1.09912 -0.96892 -0.85368 -0.79834 -0.74940 -0.72713 -0.68287 -0.65559 -0.63148 -0.58825 -0.55249 -0.53699 -0.49750 -0.49338 -0.46634 -0.44328 -0.43062 -0.41539 -0.40491 -0.39545 -0.38768 -0.37714 -0.36391 -0.35279 -0.35069 -0.34263 -0.32380 -0.32253 -0.31674 -0.31089 -0.28335 -0.27879 -0.25414 -0.24572 -0.20541 -0.17290 -0.03934 -0.01865 -0.01266 0.03281 0.06091 0.07134 0.08838 0.09640 0.09911 0.10986 0.11457 0.12853 0.14410 0.14678 0.15964 0.17152 0.17424 0.18505 0.18827 0.20143 0.22036 0.22440 0.23234 0.24865 0.25541 0.26820 0.28851 0.28890 0.30395 0.31837 0.32466 0.33989 0.34531 0.35014 0.35998 0.36945 0.36995 0.38342 0.39198 0.39596 0.40223 0.40880 0.42032 0.42218 0.44182 0.46166 0.47050 0.48206 0.52658 0.53810 0.54620 0.56318 0.58032 0.61365 0.65647 0.66409 0.69133 0.69852 0.74103 0.77439 0.80609 0.83348 0.84459 0.87303 0.89003 0.90953 0.92488 0.94526 0.95421 0.96065 0.97082 0.99050 1.02076 1.04857 1.05639 1.07192 1.09399 1.11392 1.11766 1.14097 1.15598 1.18116 1.23775 1.25557 1.27029 1.29485 1.37525 1.44506 1.81392 1.94845 5.89021 5.92304 5.92531 8.84035 22.23850 22.47960 22.51231 22.57525 22.61635 22.63263 22.64302 22.68072 22.77129 31.48463 41.57614 52.99231 217.74350 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 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153 154 155 156 157 158 159 160 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22403 0.97460 1.01020 1.08922 0.92430 1.79966 1.78552 1.80231 0.22745 0.22874 0.22789 0.88521 0.70344 0.91204 0.88978 0.63602 0.97183 1.13098 0.86135 1.02342 0.92097 1.10172 1.41368 1.40115 0.35867 0.50169 0.50884 1.13234 0.85932 0.94511 0.91428 0.98699 1.14942 1.29012 0.19728 0.33682 0.45433 1.15900 0.83145 0.80867 0.75519 0.98937 0.96331 1.20950 0.22564 0.21014 0.53925 1.17450 0.81408 0.75012 0.53548 0.82825 0.78683 0.90827 0.03572 0.06542 0.07742 1.17441 0.81401 0.77355 0.25037 0.77777 0.93495 0.83113 -0.04873 -0.23330 0.14273 1.17423 0.81430 0.72606 0.69682 0.87697 0.91457 0.92563 0.14779 0.18655 0.22584 1.17423 0.81433 0.72614 0.68618 0.92648 0.90984 0.88135 0.22525 0.20224 0.14456 1.17420 0.81420 0.73623 0.52005 0.89232 0.90895 0.86650 0.10032 0.19707 0.30191 1.17435 0.81402 0.72754 0.73921 0.89942 0.77842 0.89249 0.11007 -0.02736 0.25694 1.17436 0.81406 0.76289 0.32017 0.92104 0.84722 0.81469 -0.09541 -0.06576 0.17192 1.17432 0.81412 0.74893 0.52777 0.91038 0.92548 0.80617 0.06773 0.11984 0.23731 1.17438 0.81400 0.76642 0.32867 0.65797 0.95033 0.91480 0.02538 0.01258 0.19857 0.51862 0.28748 0.50837 0.28945 0.50882 0.25348 0.50773 0.26164 0.50818 0.27916 0.51090 0.24661 0.50746 0.25764 0.51422 0.24847 0.50580 0.21950 0.49485 0.19685 0.48896 0.18025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl F O N C C C C C C C C C H H H H H H H H H H H -0.036069 -0.222466 -0.266011 -0.691510 0.023891 0.583121 -0.688752 -0.690601 -0.511763 -0.365117 0.334835 -0.332035 0.156909 0.193905 0.202183 0.237708 0.230628 0.212657 0.242492 0.234899 0.237313 0.274701 0.308297 0.330783 0.00000 -5.18180905e-01 -1.95734858e+00 4.56151438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3171 -4.9751 1.1594 5.2755 -78.6801 -76.8738 -85.2645 0.7574 -0.7907 -2.8145 1.5927 3.3990 -4.9917 0.7574 -0.7907 -2.8145 -0.9854 -92.9195 7.9183 36.3476 -39.7345 10.0519 5.6439 -17.0134 9.3255 -3.3517 -2549.0045 -1262.0922 -266.2786 -3.1145 133.9819 -12.6701 56.0996 123.9249 91.6153 -570.6232 -474.1077 -275.2156 10.0591 43.9761 14.9871 0 -1038.6326084 4.315E-9 4.277E-5 1.1841312,2.5271009,-3.7112321,0.5630798,-0.5878368,-2.0925206 C01 [X(C9H11Cl1F1N1O1)] -0.5181809 -1.9573486 0.4561514 @ 0.000006188 -0.000027911 0.000006622 0.000019664 0.000004162 -0.000003811 0.000042799 0.000019396 0.000001218 0.000016021 0.000018810 -0.000005568 -0.000101065 0.000072619 0.000058539 -0.000108957 -0.000016867 0.000004992 0.000060362 0.000031151 -0.000055943 -0.000042405 0.000017023 -0.000002072 0.000037234 -0.000089688 -0.000009611 -0.000043780 0.000158295 -0.000005879 -0.000024496 -0.000077555 0.000016438 0.000019766 -0.000097941 0.000022862 0.000033827 0.000076519 -0.000037750 0.000030462 -0.000053979 0.000073362 -0.000010169 -0.000027288 -0.000005939 0.000045705 -0.000003097 0.000011849 -0.000027370 0.000002350 0.000000075 0.000011763 -0.000040370 -0.000011898 0.000067131 -0.000000594 -0.000008584 -0.000016298 -0.000015204 -0.000029865 0.000000352 -0.000012066 0.000002771 -0.000001588 0.000040064 -0.000004549 -0.000022147 -0.000001678 -0.000019920 0.000006999 0.000023848 0.000002657 192.55380319999995 AuxInfo=1/0/N:7,8,12,9,5,10,13,11,6,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:24ClFONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s1s6;s4s9;s10;s2s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000158649 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11ClFNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.55380319999995 0 1 AuxInfo=1/0/N:7,8,12,9,5,10,13,11,6,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:24ClFONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s1s6;s4s9;s10;s2s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24868.inp" -scrdir="/scratch/" chk=000158649-Freq.chk nprocshared=12 mem=21GB #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 000158649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000177 0.000051 0.025026 0.009835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.952397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.7406926193 160 368 160 53 53 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.55380319999995 AuxInfo=1/0/N:7,8,12,9,5,10,13,11,6,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:24ClFONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s1s6;s4s9;s10;s2s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.221227 0.000000 2.963721 5.617898 0.000000 6.051753 2.762558 4.960711 0.000000 4.438101 6.552594 1.491746 5.271530 0.000000 2.808895 4.225468 1.395311 3.762524 2.500422 0.000000 4.924008 7.870721 2.392761 6.721681 1.531885 3.699012 0.000000 5.139861 6.876519 2.484118 5.437408 1.538873 3.186868 2.560776 0.000000 4.123745 3.709032 2.492576 2.470009 2.952912 1.418694 4.378785 3.385487 0.000000 1.815046 3.714632 2.392955 4.236935 3.775687 1.421386 4.755498 4.412323 2.446726 0.000000 4.662054 2.421470 3.780515 1.390535 4.374321 2.476423 5.787601 4.692404 1.421658 2.847037 0.000000 2.786900 2.437051 3.696590 3.730188 4.957208 2.459050 6.064448 5.472568 2.829296 1.406495 2.475026 0.000000 4.083391 1.420831 4.197124 2.432696 5.162724 2.804772 6.461926 5.556420 2.421256 2.411368 1.417366 1.396961 0.000000 5.012240 6.340578 2.123643 4.744086 1.110095 2.685147 2.170901 2.194863 2.677735 4.058920 4.038753 5.057562 5.018371 0.000000 6.019915 8.677484 3.375923 7.247317 2.176575 4.596597 1.104933 2.822561 5.053780 5.758838 6.466796 7.022132 7.290336 2.533181 0.000000 4.823960 7.893679 2.627539 6.896254 2.180906 3.842094 1.102923 3.515468 4.586967 4.760819 5.926857 6.048089 6.507294 2.496305 1.795039 0.000000 4.695136 8.243919 2.630771 7.347414 2.175062 4.020384 1.103745 2.811024 4.922521 4.869395 6.306768 6.247731 6.823371 3.089260 1.794656 1.787968 0.000000 6.209461 7.726945 3.444664 5.992355 2.182813 4.168662 2.849016 1.105542 4.163518 5.460939 5.441377 6.484729 6.447849 2.534909 2.663846 3.851431 3.217229 0.000000 5.161385 6.113268 2.758830 4.608657 2.204159 2.954888 3.524142 1.103451 2.832522 4.142406 3.964692 4.981949 4.880801 2.570389 3.850799 4.363206 3.805491 1.790423 0.000000 4.965638 7.338567 2.740477 6.215884 2.176014 3.588253 2.777248 1.103964 4.088717 4.577269 5.348011 5.718219 6.010411 3.103942 3.128159 3.789156 2.573670 1.791950 1.787129 0.000000 4.993003 4.584056 2.771216 2.704590 2.634644 2.184448 4.092677 2.943414 1.093696 3.442957 2.167147 3.922949 3.411357 2.094226 4.553873 4.406239 4.786315 3.482974 2.420175 3.861078 0.000000 2.930829 2.667115 4.574100 4.596063 5.922891 3.455009 6.929193 6.439158 3.921968 2.182175 3.456791 1.092790 2.163673 6.086407 7.933132 6.857400 7.015461 7.481582 5.970151 6.578151 5.015564 0.000000 6.658107 3.776363 5.129116 1.014470 5.147215 4.116150 6.588171 5.227567 2.707575 4.859566 2.103415 4.569062 3.359152 4.494807 6.968440 6.820310 7.300904 5.608008 4.416522 6.114867 2.515536 5.504305 0.000000 6.588296 2.392675 5.839028 1.015929 6.251762 4.563639 7.695198 6.404976 3.378388 4.801235 2.088589 4.019789 2.625571 5.742806 8.249491 7.834567 8.294558 6.978401 5.539160 7.138281 3.713992 4.706465 1.751000 0.000000 C9H11ClFNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.55380319999995 AuxInfo=1/0/N:7,8,12,9,5,10,13,11,6,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:24ClFONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s1s6;s4s9;s10;s2s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8906255 0.4669088 0.3215773 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= 5460 NPrTT= 27333 LenC2= 5003 LenP2D= 16726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.13D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1038.41077048335 -1038.47468756738 -0.063917084037 -1038.61617525439 -0.141487687006 -1038.61458970279 0.001585551599 -1038.63096929950 -0.016379596706 -1038.63247781633 -0.001508516832 -1038.63250412021 -0.000026303886 -1038.63250809805 -0.000003977839 -1038.63261340902 -0.000105310970 -1038.63261353898 -0.000000129953 -1038.63261342889 0.000000110085 -1038.63261373622 -0.000000307331 -1038.63261374595 -0.000000009729 -1038.63261374615 -0.000000000199 -1038.63261374621 -0.000000000059 -1038.63261374622 -0.000000000013 -1038.63261375 16 1.034546056904e+03 -4.212343344578e+03 1.256423981309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138742. IVT= 98542 IEndB= 98542 NGot= 2818572288 MDV= 2735520107 LenX= 2735520107 LenY= 2735494066 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.56D-15 1.33D-09 XBig12= 2.94D+02 1.14D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.56D-15 1.33D-09 XBig12= 1.04D+02 1.95D+00. 72 vectors produced by pass 2 Test12= 7.56D-15 1.33D-09 XBig12= 4.61D-01 1.48D-01. 72 vectors produced by pass 3 Test12= 7.56D-15 1.33D-09 XBig12= 3.10D-04 1.98D-03. 49 vectors produced by pass 4 Test12= 7.56D-15 1.33D-09 XBig12= 3.95D-08 1.76D-05. 6 vectors produced by pass 5 Test12= 7.56D-15 1.33D-09 XBig12= 3.38D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 7.56D-15 1.33D-09 XBig12= 1.04D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.746 11.529 140.378 -1.028 2.887 65.316 278.085 39.893 273.254 -2.568 11.266 96.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT772.100S Sat Sep 2 00:37:20 2017 -100.69168 -24.27439 -18.79089 -14.01844 -9.97967 -9.97629 -9.96957 -9.96786 -9.95449 -9.92139 -9.91492 -9.89682 -9.89273 -9.17052 -6.99663 -6.98243 -6.98197 -1.09912 -0.96892 -0.85369 -0.79834 -0.74940 -0.72713 -0.68288 -0.65559 -0.63148 -0.58825 -0.55249 -0.53699 -0.49750 -0.49338 -0.46634 -0.44329 -0.43062 -0.41539 -0.40492 -0.39546 -0.38768 -0.37714 -0.36391 -0.35279 -0.35069 -0.34263 -0.32380 -0.32253 -0.31674 -0.31089 -0.28335 -0.27879 -0.25415 -0.24573 -0.20542 -0.17290 -0.03934 -0.01866 -0.01266 0.03280 0.06091 0.07134 0.08838 0.09639 0.09911 0.10985 0.11457 0.12853 0.14409 0.14678 0.15964 0.17152 0.17424 0.18505 0.18827 0.20143 0.22033 0.22438 0.23234 0.24864 0.25541 0.26818 0.28848 0.28888 0.30395 0.31835 0.32467 0.33988 0.34531 0.35012 0.35997 0.36943 0.36996 0.38339 0.39199 0.39595 0.40225 0.40881 0.42031 0.42217 0.44186 0.46163 0.47049 0.48205 0.52658 0.53814 0.54618 0.56317 0.58031 0.61365 0.65646 0.66405 0.69133 0.69853 0.74101 0.77435 0.80609 0.83349 0.84458 0.87301 0.89002 0.90952 0.92488 0.94524 0.95422 0.96065 0.97082 0.99050 1.02074 1.04858 1.05639 1.07193 1.09398 1.11390 1.11767 1.14097 1.15594 1.18114 1.23777 1.25557 1.27029 1.29485 1.37523 1.44503 1.81396 1.94846 5.89022 5.92303 5.92531 8.84036 22.23850 22.47960 22.51230 22.57525 22.61635 22.63263 22.64302 22.68072 22.77129 31.48462 41.57613 52.99231 217.74349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl F O N C C C C C C C C C H H H H H H H H H H H -0.036082 -0.222470 -0.265961 -0.691478 0.023727 0.583009 -0.688742 -0.690488 -0.511617 -0.365133 0.334793 -0.332098 0.156929 0.193935 0.202174 0.237695 0.230625 0.212643 0.242488 0.234884 0.237351 0.274717 0.308303 0.330798 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl F O N C C C C C C C C C -0.036082 -0.222470 -0.265961 -0.052378 0.217662 0.583009 -0.018248 -0.000473 -0.274266 -0.365133 0.334793 -0.057381 0.156929 0.00000 4.56074741e-01 -2.02307537e+00 -8.36953689e-02 1.56745618e+02 1.15294766e+01 1.40378415e+02 -1.02797228e+00 2.88737951e+00 6.53157973e+01 -4.2682 -0.0029 -0.0026 -0.0022 4.0994 8.0495 45.0401 71.4177 104.8996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.0289 71.3634 104.8962 112.6979 170.0893 184.2055 192.4921 231.3362 258.3510 271.6715 294.9471 307.4106 326.8493 367.8046 374.0253 393.2845 426.7167 440.2263 455.6033 531.0819 555.7328 617.6010 647.3364 689.1057 712.2156 781.0314 814.8080 831.0755 843.3511 908.3692 927.4613 941.9960 997.0656 1048.8558 1105.1382 1140.8141 1150.8453 1178.8550 1186.3465 1244.4944 1314.2336 1331.1769 1349.2130 1380.8102 1385.3469 1398.2609 1414.8638 1455.1755 1468.2270 1469.1962 1489.9547 1506.8401 1596.6888 1616.8030 1642.2430 2973.8909 2989.9070 2996.2062 3085.9079 3095.0045 3098.0182 3106.2559 3158.9734 3183.3435 3573.5118 3716.9250 4.3647 3.2259 5.4201 4.0107 7.8217 1.1093 3.9343 1.1758 5.4561 5.0553 3.5380 3.8271 1.3965 5.1190 4.8089 3.2812 1.9382 2.6367 1.4231 5.2520 4.0303 6.4369 11.4190 2.3483 4.7812 5.4083 2.0307 3.5849 1.3704 2.9357 1.2973 1.3057 2.9238 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