Gaussian 09 GINC-KIMIK2080 CBGUSER 000024368 EM64L-G09RevD.01 28-Apr-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 211.00439999999992 0 1 AuxInfo=1/0/N:12,13,7,8,10,11,6,9,1,2,5,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,8.3,13.1/rA:25ClClO1NNCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s6;s1s7;s2s8;s10;s11;s6;s7;s7;s8;s8;s4;s12;s12;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20357.inp" -scrdir="/scratch/" chk=000024368.chk nprocshared=4 mem=3GB #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 000024368 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 35 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 1 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 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 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 10 11 12 12 13 13 10 11 9 5 9 19 24 25 7 8 9 14 10 15 16 11 17 18 12 13 20 21 22 23 1.7316 1.7316 1.2302 1.3796 1.3841 1.015 1.0193 1.0192 1.5461 1.5456 1.5328 1.0972 1.5042 1.0985 1.0988 1.5051 1.0985 1.0974 1.3387 1.3385 1.0852 1.085 1.0851 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 4 24 7 7 7 8 8 9 6 6 6 10 10 15 6 6 6 11 11 17 3 3 4 1 1 7 2 2 8 10 10 20 11 11 22 4 4 4 5 5 5 6 6 6 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 9 19 19 24 25 25 8 9 14 9 14 14 10 15 16 15 16 16 11 17 18 17 18 18 4 6 6 7 12 12 8 13 13 20 21 21 22 23 23 119.043 118.1842 122.7727 106.8666 106.8634 106.0115 111.695 108.7414 109.0332 109.7473 109.3403 108.2129 114.4881 109.3672 108.9505 108.5145 110.018 105.0805 114.3478 109.3845 109.6873 109.8028 107.4677 105.79 125.124 122.319 112.5391 116.0788 119.7705 124.1077 115.9616 119.8433 124.16 121.7535 121.0248 117.2215 121.7357 121.0457 117.2185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 9 9 19 19 5 5 19 19 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 8 8 14 14 6 6 15 15 16 16 6 6 17 17 18 18 1 1 7 7 2 2 8 8 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 24 25 24 25 3 6 3 6 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 3 4 3 4 3 4 1 12 1 12 1 12 2 13 2 13 2 13 20 21 20 21 22 23 22 23 123.3195 -123.5339 -56.7926 56.3539 0.0 -178.4883 -179.8824 1.6293 -61.1545 176.8423 62.4941 177.582 55.5789 -58.7693 59.7953 -62.2079 -176.5561 -179.6093 -56.0072 59.6043 -58.931 64.6712 -179.7174 59.6197 -176.7781 -61.1667 92.3 -89.1631 -30.1493 148.3877 -149.3944 29.1426 -64.9134 117.4836 57.5538 -120.0492 172.0116 -5.5914 -59.6151 122.5499 177.0077 -0.8273 62.3937 -115.4414 1.2943 -178.8802 178.814 -1.3606 1.1826 -178.942 178.9384 -1.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5562 LenP2D= 18039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.02D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00295 0.00433 0.00499 0.00723 0.00876 0.01661 0.01718 0.01930 0.02065 0.02839 0.02881 0.02900 0.02918 0.03084 0.03922 0.04058 0.04167 0.04394 0.04882 0.05305 0.05423 0.05819 0.09658 0.09708 0.13013 0.13089 0.13848 0.14788 0.15486 0.15832 0.16001 0.16008 0.16095 0.16311 0.17123 0.18236 0.21857 0.22700 0.24131 0.24937 0.24980 0.25255 0.25443 0.26347 0.27279 0.28795 0.28997 0.30809 0.31998 0.32267 0.33109 0.33845 0.33850 0.33945 0.34048 0.34149 0.35379 0.35385 0.35397 0.35423 0.44467 0.44997 0.46907 0.48183 0.50420 0.57602 0.58260 0.89779 RFO step: Lambda=-6.96881190D-08. 1 2 3 0.00192575 0.00000179 0.00000000 0.00000148 0.00000102 0.00000102 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.50080 3.50959 2.39969 2.68671 2.62024 1.93292 1.94750 1.94562 2.94155 2.94778 2.90456 2.09076 2.84589 2.09284 2.08908 2.84737 2.09127 2.09183 2.55085 2.54901 2.06523 2.07082 2.06500 2.07065 2.14196 2.01628 2.10953 1.92343 1.92537 1.92549 1.93955 1.89278 1.90270 1.91309 1.89205 1.92381 2.00000 1.89061 1.89449 1.90549 1.90264 1.86605 1.99764 1.89785 1.88737 1.88516 1.91190 1.88071 2.13221 2.14301 2.00779 1.97564 2.06510 2.24226 1.97602 2.06215 2.24496 2.14078 2.08389 2.05849 2.14151 2.08267 2.05901 0.88977 -1.24065 -2.06526 2.08750 0.06257 -3.05993 3.00791 -0.11459 -1.00505 -3.13694 1.12605 -3.10900 1.04230 -0.97789 1.07925 -1.05263 -3.07283 -3.13756 -1.02810 1.00948 -1.04565 1.06381 3.10139 1.05497 -3.11876 -1.08118 0.79456 -2.36626 -1.32573 1.79664 2.87627 -0.28454 -1.07301 2.08983 1.05077 -2.06958 3.08352 -0.03684 -1.04877 2.10313 3.11796 -0.01333 1.07398 -2.05731 -0.00534 -3.13966 3.11407 -0.02025 -0.00834 3.13110 3.12251 -0.02124 -0.00001 0.00001 -0.00005 -0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00012 0.00000 -0.00010 0.00000 -0.00004 -0.00007 -0.00004 0.00015 -0.00010 -0.00003 0.00000 0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00028 0.00013 0.00005 0.00022 0.00000 0.00011 -0.00014 -0.00002 0.00014 0.00002 -0.00011 0.00023 0.00000 -0.00004 -0.00015 -0.00011 0.00006 -0.00010 -0.00004 0.00017 -0.00016 0.00005 0.00008 -0.00005 0.00004 0.00002 0.00007 -0.00001 -0.00007 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00002 0.00004 -0.00009 0.00005 -0.00182 -0.00200 -0.00122 -0.00141 0.00033 -0.00035 -0.00033 -0.00101 -0.00108 -0.00104 -0.00109 -0.00123 -0.00119 -0.00124 -0.00100 -0.00096 -0.00102 -0.00069 -0.00098 -0.00081 -0.00070 -0.00100 -0.00083 -0.00074 -0.00103 -0.00087 0.00151 0.00219 0.00138 0.00206 0.00133 0.00201 0.00070 0.00125 0.00075 0.00129 0.00067 0.00122 -0.00044 -0.00041 -0.00020 -0.00018 -0.00025 -0.00022 0.00008 0.00005 -0.00049 -0.00052 0.00011 0.00001 0.00008 -0.00002 -0.00005 0.00004 0.00000 0.00011 0.00002 0.00004 0.00004 0.00004 -0.00013 -0.00010 0.00001 0.00002 0.00002 0.00001 0.00000 0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00011 0.00005 -0.00013 -0.00025 -0.00017 -0.00003 -0.00008 0.00001 0.00001 -0.00003 0.00004 0.00004 -0.00006 -0.00002 0.00009 0.00005 -0.00006 0.00000 -0.00002 0.00001 -0.00001 -0.00006 0.00005 0.00004 -0.00001 0.00005 -0.00005 0.00003 0.00000 -0.00002 0.00005 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00312 -0.00279 -0.00198 -0.00165 0.00043 0.00053 -0.00075 -0.00065 0.00031 0.00030 0.00026 0.00039 0.00037 0.00034 0.00032 0.00031 0.00027 0.00015 0.00007 0.00011 0.00009 0.00001 0.00005 0.00016 0.00007 0.00012 0.00079 0.00068 0.00089 0.00079 0.00083 0.00073 0.00040 0.00034 0.00038 0.00032 0.00038 0.00031 0.00020 0.00033 0.00024 0.00037 0.00020 0.00033 -0.00009 -0.00016 -0.00002 -0.00010 -0.00009 0.00016 -0.00022 0.00003 -0.00002 0.00016 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00020 -0.00002 0.00002 0.00005 0.00002 0.00003 0.00007 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00007 -0.00023 0.00000 -0.00020 0.00004 -0.00003 0.00003 -0.00013 -0.00001 0.00011 0.00006 -0.00006 0.00017 -0.00002 0.00005 -0.00010 -0.00017 0.00006 -0.00012 -0.00003 0.00016 -0.00022 0.00010 0.00012 -0.00006 0.00010 -0.00003 0.00009 -0.00002 -0.00009 0.00004 -0.00005 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00006 0.00004 -0.00493 -0.00479 -0.00320 -0.00306 0.00076 0.00018 -0.00108 -0.00166 -0.00077 -0.00074 -0.00083 -0.00084 -0.00081 -0.00090 -0.00068 -0.00065 -0.00074 -0.00054 -0.00092 -0.00070 -0.00061 -0.00099 -0.00077 -0.00058 -0.00096 -0.00075 0.00229 0.00287 0.00227 0.00285 0.00216 0.00275 0.00111 0.00159 0.00113 0.00161 0.00105 0.00154 -0.00024 -0.00009 0.00004 0.00019 -0.00004 0.00011 -0.00001 -0.00011 -0.00051 -0.00062 0.00002 0.00017 -0.00014 0.00001 3.50078 3.50975 2.39969 2.68673 2.62026 1.93292 1.94748 1.94562 2.94156 2.94758 2.90453 2.09078 2.84593 2.09285 2.08911 2.84744 2.09127 2.09183 2.55086 2.54899 2.06523 2.07082 2.06499 2.07066 2.14189 2.01606 2.10953 1.92323 1.92542 1.92546 1.93958 1.89265 1.90269 1.91320 1.89211 1.92374 2.00017 1.89060 1.89453 1.90539 1.90247 1.86611 1.99752 1.89782 1.88753 1.88495 1.91201 1.88083 2.13216 2.14311 2.00776 1.97574 2.06508 2.24217 1.97606 2.06210 2.24498 2.14077 2.08390 2.05850 2.14153 2.08261 2.05905 0.88484 -1.24544 -2.06846 2.08445 0.06334 -3.05974 3.00683 -0.11625 -1.00582 -3.13768 1.12522 -3.10984 1.04149 -0.97879 1.07857 -1.05329 -3.07357 -3.13810 -1.02902 1.00877 -1.04626 1.06282 3.10061 1.05439 -3.11972 -1.08193 0.79685 -2.36338 -1.32346 1.79949 2.87844 -0.28180 -1.07190 2.09142 1.05190 -2.06797 3.08457 -0.03530 -1.04901 2.10304 3.11799 -0.01314 1.07394 -2.05720 -0.00535 -3.13978 3.11356 -0.02087 -0.00832 3.13127 3.12237 -0.02123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.006203 0.001926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.968078e-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 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 10 11 12 12 13 13 10 11 9 5 9 19 24 25 7 8 9 14 10 15 16 11 17 18 12 13 20 21 22 23 1.8525 1.8572 1.2699 1.4217 1.3866 1.0229 1.0306 1.0296 1.5566 1.5599 1.537 1.1064 1.506 1.1075 1.1055 1.5068 1.1067 1.107 1.3499 1.3489 1.0929 1.0958 1.0928 1.0957 -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|-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 5 5 9 4 4 24 7 7 7 8 8 9 6 6 6 10 10 15 6 6 6 11 11 17 3 3 4 1 1 7 2 2 8 10 10 20 11 11 22 4 4 4 5 5 5 6 6 6 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 9 19 19 24 25 25 8 9 14 9 14 14 10 15 16 15 16 16 11 17 18 17 18 18 4 6 6 7 12 12 8 13 13 20 21 21 22 23 23 122.7252 115.5245 120.8669 110.2045 110.3157 110.3223 111.1281 108.4485 109.0167 109.612 108.4066 110.226 114.5913 108.3243 108.546 109.1765 109.0133 106.9166 114.4563 108.7385 108.1383 108.0119 109.5439 107.7568 122.1669 122.7856 115.038 113.1961 118.3214 128.4719 113.2178 118.1527 128.627 122.6575 119.3982 117.943 122.6993 119.3283 117.9723 -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 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 9 9 19 19 5 5 19 19 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 8 8 14 14 6 6 15 15 16 16 6 6 17 17 18 18 1 1 7 7 2 2 8 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 24 25 24 25 3 6 3 6 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 3 4 3 4 3 4 1 12 1 12 1 12 2 13 2 13 2 13 20 21 20 21 22 23 22 50.9801 -71.0841 -118.3307 119.6052 3.5852 -175.321 172.3405 -6.5656 -57.5854 -179.7336 64.5179 -178.1324 59.7194 -56.0291 61.8367 -60.3114 -176.0599 -179.7691 -58.9059 57.8389 -59.9116 60.9516 177.6964 60.4451 -178.6917 -61.9469 45.5248 -135.5766 -75.9586 102.9401 164.7983 -16.303 -61.4788 119.7383 60.2048 -118.5781 176.6724 -2.1105 -60.0903 120.5004 178.6458 -0.7635 61.5344 -117.8749 -0.3061 -179.8895 178.4231 -1.1603 -0.4778 179.3986 178.9064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.00439999999992 AuxInfo=1/0/N:12,13,7,8,10,11,6,9,1,2,5,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,8.3,13.1/rA:25ClClO1NNCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s6;s1s7;s2s8;s10;s11;s6;s7;s7;s8;s8;s4;s12;s12;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.036653 0.000000 5.671969 4.310522 0.000000 4.937283 4.316616 2.321327 0.000000 6.283719 5.273336 2.768896 1.379581 0.000000 3.315131 3.255872 2.424668 2.427305 3.721546 0.000000 2.748002 4.678408 3.250856 3.205884 4.436635 1.546137 0.000000 3.980091 2.746912 2.817827 3.688232 4.830255 1.545567 2.558528 0.000000 4.668665 3.813131 1.230180 1.384148 2.381836 1.532793 2.502576 2.517756 0.000000 1.731646 5.049004 4.630691 4.526235 5.829435 2.565412 1.504238 3.090703 3.877930 0.000000 5.075268 1.731617 3.141766 4.015117 4.953213 2.563597 3.921518 1.505061 3.020481 4.493314 0.000000 2.663188 5.911196 5.400109 5.692934 6.946499 3.610162 2.512577 3.710156 4.872586 1.338655 5.156074 0.000000 6.355538 2.664031 3.378539 4.760123 5.431878 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AuxInfo=1/0/N:12,13,7,8,10,11,6,9,1,2,5,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,8.3,13.1/rA:25ClClO1NNCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s6;s1s7;s2s8;s10;s11;s6;s7;s7;s8;s8;s4;s12;s12;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.844110 0.000000 5.522591 4.982115 0.000000 5.311028 3.701631 2.325927 0.000000 6.698257 4.761062 2.834718 1.421748 0.000000 3.303848 3.291508 2.467550 2.467579 3.816010 0.000000 2.810276 4.704998 2.914557 3.640600 4.870096 1.556599 0.000000 3.910315 2.815296 3.176545 3.401907 4.622164 1.559898 2.570359 0.000000 4.693733 3.898679 1.269864 1.386570 2.464834 1.537026 2.509919 2.530857 0.000000 1.852545 5.045436 4.366151 4.919181 6.240263 2.577212 1.505978 3.065026 3.888375 0.000000 4.979382 1.857198 3.793517 3.388490 4.411372 2.578707 3.937779 1.506762 3.045354 4.479227 0.000000 2.761656 5.968279 5.193449 6.088220 7.368400 3.683135 2.572833 3.760543 4.934486 1.349853 5.206643 0.000000 6.298385 2.762719 4.195963 4.000262 4.673233 3.689598 4.997920 2.574353 3.746118 5.638594 1.348878 6.234387 0.000000 2.880775 2.841964 3.339736 2.536583 3.956875 1.106385 2.183900 2.178823 2.182285 2.843972 2.824736 4.094036 4.076772 0.000000 2.996771 5.287833 3.113862 3.632283 4.758236 2.175658 1.107481 3.516842 2.720853 2.142472 4.743312 3.257346 5.811249 2.498327 0.000000 3.779363 5.345997 2.595048 4.017875 5.067925 2.177103 1.105493 2.829618 2.692723 2.138892 4.227832 2.706222 5.066117 3.086605 1.777956 0.000000 4.618606 3.778145 2.943263 3.860772 4.900517 2.183367 2.787078 1.106654 2.762675 3.374153 2.127493 3.785414 2.691027 3.086946 3.792511 2.594175 0.000000 3.346262 3.018633 4.151852 4.319507 5.619450 2.175713 2.769087 1.106951 3.479213 2.670083 2.147464 3.187176 3.258850 2.499960 3.774070 3.162447 1.788080 0.000000 5.045295 3.041965 3.239089 1.022855 2.078668 2.616081 3.929129 3.464281 2.103348 4.994546 3.248162 6.226426 4.008288 2.264930 3.943521 4.520421 4.169499 4.230395 0.000000 2.906694 6.488079 6.259085 7.005350 8.329557 4.576152 3.560880 4.549277 5.921709 2.146759 5.904781 1.092872 6.959257 4.822022 4.159862 3.794189 4.660327 3.781461 7.040900 0.000000 3.786718 6.450383 5.004741 6.291120 7.464975 3.977280 2.833662 3.925829 5.009724 2.115459 5.395020 1.095830 6.247189 4.628526 3.573723 2.513527 3.632796 3.531172 6.583814 1.875524 0.000000 7.088391 2.905588 5.047541 4.507267 5.000658 4.578095 5.975909 3.562163 4.539623 6.604766 2.146196 7.242644 1.092750 4.797625 6.730778 6.110396 3.779407 4.164654 4.381525 7.920584 7.306385 0.000000 6.734891 3.788162 4.018764 4.399303 4.954885 3.988225 5.088614 2.834961 3.904188 5.787788 2.113773 6.226785 1.095743 4.618281 5.948404 4.916340 2.496654 3.571183 4.636417 7.009720 6.047187 1.875634 0.000000 7.235598 4.954415 2.746373 2.023743 1.030573 4.111846 5.193523 4.632954 2.694923 6.580138 4.307875 7.594818 4.284270 4.450958 5.243221 5.211139 4.724273 5.703812 2.748830 8.588452 7.567486 4.583624 4.404454 0.000000 6.939346 5.635882 2.948200 2.024312 1.029579 4.226691 5.005510 5.239847 2.820913 6.436952 5.250905 7.565937 5.576344 4.403359 4.694718 5.146409 5.448439 6.213463 2.755537 8.552053 7.629892 5.978790 5.765385 1.690894 0.000000 0.6811539 0.3935891 0.3228809 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5553 LenP2D= 18025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.14D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1415.60298689062 -1415.36934339836 0.233643492261 -1415.82715236390 -0.457808965548 -1415.85158242586 -0.024430061954 -1415.97282820181 -0.121245775952 -1415.98870725847 -0.015879056657 -1415.99059403762 -0.001886779150 -1415.99066317984 -0.000069142228 -1415.99066843722 -0.000005257380 -1415.99077966204 -0.000111224814 -1415.99077925917 0.000000402867 -1415.99077980884 -0.000000549665 -1415.99077998841 -0.000000179577 -1415.99078004407 -0.000000055654 -1415.99078004708 -0.000000003018 -1415.99078004722 -0.000000000131 -1415.99078004722 -0.000000000003 -1415.99078005 17 1.411903692816e+03 -5.359931736765e+03 1.523886308429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.28260789e-01 -1.05662286e+00 -7.13793910e-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 25 17 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007717993 0.000335993 -0.044709388 -0.001063714 0.003962259 -0.047593735 -0.020391204 0.001581331 0.033809640 0.015391808 0.014865798 0.005529551 -0.016456043 -0.024390092 -0.011642637 0.000067762 0.003337658 0.000843224 0.000345138 -0.002620704 -0.001385161 0.003643716 -0.000007104 -0.004071694 0.021969617 0.006542906 -0.026241350 -0.014946132 -0.005983925 0.038140927 0.006971492 -0.007705243 0.043308291 0.010113073 0.006625925 0.006271999 -0.008775964 0.007052883 0.003862392 0.002639964 0.001795626 -0.007010803 -0.000693296 -0.006251886 -0.004414357 0.001724271 0.003167993 0.004787622 -0.004642870 -0.001096905 0.003080434 0.008217750 0.000455634 -0.003429235 0.011153247 0.007502472 -0.005510797 0.005947403 0.002628928 -0.000899165 -0.002547591 -0.000403362 0.005727603 -0.005220609 0.003837371 -0.001875164 0.000656911 -0.003292262 0.005100373 -0.019052768 0.004458046 -0.003116787 -0.002769954 -0.016399339 0.011438220 0.047593735 0.013722778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1416.02579226807 -1416.02584632384 -0.000054055777 -1416.02584636133 -0.000000037490 -1416.02584654686 -0.000000185525 -1416.02584675580 -0.000000208942 -1416.02584676738 -0.000000011577 -1416.02584676811 -0.000000000734 -1416.02584676825 -0.000000000140 -1416.02584676829 -0.000000000033 -1416.02584677 9 1.411000504341e+03 -5.339537085457e+03 1.514053227018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707758 -100.703716 -18.744177 -14.058328 -14.025239 -10.008169 -9.979977 -9.978775 -9.936704 -9.930117 -9.927311 -9.917274 -9.916787 -9.186728 -9.182724 -7.011954 -7.008057 -6.999337 -6.998550 -6.995144 -6.994603 -0.963366 -0.897585 -0.806680 -0.796977 -0.757790 -0.729927 -0.703468 -0.685761 -0.646325 -0.597034 -0.546889 -0.505045 -0.499165 -0.478956 -0.468593 -0.461443 -0.441813 -0.430473 -0.420934 -0.406613 -0.396315 -0.382045 -0.359478 -0.347821 -0.340674 -0.335940 -0.329819 -0.317287 -0.310309 -0.295922 -0.274766 -0.271119 -0.238851 -0.235821 -0.232596 -0.220061 -0.212919 -0.052605 -0.044426 -0.035340 -0.027831 -0.023697 0.046874 0.065040 0.087259 0.098890 0.107875 0.111675 0.116055 0.123493 0.135435 0.136348 0.142614 0.148170 0.161419 0.173663 0.187481 0.190135 0.203923 0.208736 0.231901 0.240630 0.249692 0.269511 0.279156 0.297405 0.301416 0.312758 0.332192 0.338231 0.350133 0.354566 0.362615 0.378436 0.395841 0.404556 0.412809 0.416599 0.433626 0.452117 0.457711 0.466486 0.484557 0.495778 0.505675 0.522955 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-0.30970 0.32716 -0.09814 0.18137 0.86461 0.20605 0.11911 -0.34825 -1.72423 -0.51309 0.06143 0.26988 0.59756 0.16240 -0.15644 0.20272 -0.22913 -0.16103 0.00557 0.07464 -0.14276 0.02922 0.03796 -0.34287 -0.11677 0.03596 -0.24196 -0.02741 -0.00789 -0.01109 0.00378 0.00072 -0.01221 0.00837 -0.01060 -0.02094 0.00127 -0.00797 0.00605 -0.02735 -0.00655 -0.01982 0.00652 0.00783 -0.07233 0.04783 -0.00054 -0.00257 -0.00445 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|25 H 1S|2S 0.74383 1.22402 0.97452 1.01081 1.08393 0.94127 1.80137 1.80222 1.78389 0.22766 0.22781 0.22891 0.90284 0.91156 0.68157 0.95108 0.97544 0.61442 0.74383 1.22402 0.97452 1.01083 1.08326 0.94415 1.80301 1.80171 1.78275 0.22743 0.22790 0.22903 0.92502 0.90391 0.66657 0.97345 0.98029 0.59612 1.13252 0.85919 0.97266 0.85268 1.22463 1.09631 1.05671 0.43544 0.38401 0.25433 1.15921 0.83114 0.82936 0.71165 0.97154 1.09666 1.01122 0.21375 0.36052 0.18684 1.15942 0.83104 0.85128 0.76918 0.91375 0.92510 1.19162 0.24150 0.16500 0.45641 1.17431 0.81407 0.72425 0.60751 0.85172 0.84637 0.92773 0.04354 0.03299 0.15842 1.17425 0.81415 0.72366 0.67095 0.84004 0.90226 0.93839 0.03381 0.17920 0.22551 1.17426 0.81413 0.72482 0.67638 0.89447 0.86768 0.91654 0.14662 0.10440 0.16710 1.17457 0.81399 0.78927 0.25606 0.84617 0.78812 0.83693 0.11311 0.15224 0.01677 1.17466 0.81388 0.76410 0.50300 0.88636 0.84411 0.74628 0.05701 0.17045 -0.10720 1.17466 0.81387 0.76711 0.49498 0.92888 0.83397 0.71222 0.03042 0.20087 -0.11850 1.17439 0.81423 0.75003 0.60317 0.89015 0.81810 0.92215 0.22654 0.24101 0.17006 1.17439 0.81424 0.75083 0.59967 0.89820 0.79869 0.93377 0.16249 0.25066 0.21933 0.51123 0.22929 0.50718 0.24365 0.50514 0.23568 0.50702 0.25729 0.50607 0.22683 0.48920 0.18075 0.50754 0.24199 0.50801 0.25492 0.50760 0.24182 0.50747 0.25346 0.49625 0.19716 0.49754 0.19730 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 25 Cl Cl O N N C C C C C C C C H H H H H H H H H H H H -0.087156 -0.097806 -0.268472 -0.371881 -0.504299 -0.180912 -0.502223 -0.486392 0.212776 0.147359 0.161518 -0.609830 -0.602283 0.259477 0.249167 0.259178 0.235687 0.267100 0.330054 0.250471 0.237071 0.250575 0.239070 0.306588 0.305159 0.00000 -1.10587210e-01 1.17326302e-01 5.74938440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2811 0.2982 1.4613 1.5177 -90.0820 -91.2602 -95.3317 0.0498 3.0064 6.8802 2.1427 0.9644 -3.1071 0.0498 3.0064 6.8802 -82.6238 -43.8356 79.1965 -32.2138 9.4110 62.8023 -9.6860 3.1993 26.8825 1.9278 -2689.6479 -1174.0907 -784.5734 13.7176 -49.2401 15.8329 125.4778 -36.5375 130.2879 -608.8822 -609.0596 -377.1739 20.3643 -33.9040 -27.3493 0 -1416.0258468 7.74E-9 2.146E-5 1.5930096,0.7170182,-2.3100278,0.0369984,2.2351871,5.1152819 C01 [X(C8H12Cl2N2O1)] -0.1105872 0.1173263 0.5749384 @ 0.000002137 -0.000000053 0.000009528 -0.000009922 0.000010326 -0.000016017 -0.000015019 0.000033090 -0.000043222 -0.000015035 -0.000055660 0.000048435 0.000009261 0.000052692 -0.000013306 0.000007653 0.000032200 0.000004790 -0.000029070 -0.000000125 -0.000024147 0.000077397 -0.000017315 0.000018483 -0.000003630 -0.000014239 0.000064480 -0.000009524 -0.000003343 -0.000025413 -0.000027867 -0.000015083 0.000002410 -0.000005560 -0.000014197 0.000008628 0.000004133 -0.000005478 -0.000004044 -0.000008238 0.000005506 -0.000008770 0.000003775 -0.000004432 0.000004271 0.000013211 0.000004413 0.000017211 -0.000018960 0.000001131 -0.000013692 -0.000011378 0.000000152 0.000000080 -0.000018022 -0.000037378 -0.000007293 0.000005150 -0.000001172 -0.000011418 0.000011408 0.000014446 -0.000004202 0.000000163 -0.000000359 -0.000006167 0.000003001 0.000014343 -0.000004341 0.000025496 0.000010767 0.000029045 0.000009441 -0.000010230 -0.000025327 211.00439999999992 AuxInfo=1/0/N:12,13,7,8,10,11,6,9,1,2,5,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,8.3,13.1/rA:25ClClO1NNCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s6;s1s7;s2s8;s10;s11;s6;s7;s7;s8;s8;s4;s12;s12;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000024368 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.00439999999992 0 1 AuxInfo=1/0/N:12,13,7,8,10,11,6,9,1,2,5,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,8.3,13.1/rA:25ClClO1NNCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s6;s1s7;s2s8;s10;s11;s6;s7;s7;s8;s8;s4;s12;s12;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24583.inp" -scrdir="/scratch/" chk=000024368-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 000024368 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 35 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 1 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 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| 0.000304 0.000061 0.092340 0.033748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.029674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.4574998357 170 384 170 58 58 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 25 25 25 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 0 211.00439999999992 AuxInfo=1/0/N:12,13,7,8,10,11,6,9,1,2,5,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,8.3,13.1/rA:25ClClO1NNCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s6;s1s7;s2s8;s10;s11;s6;s7;s7;s8;s8;s4;s12;s12;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.844110 0.000000 5.522592 4.982115 0.000000 5.311029 3.701631 2.325927 0.000000 6.698258 4.761062 2.834718 1.421748 0.000000 3.303848 3.291507 2.467551 2.467579 3.816010 0.000000 2.810277 4.704999 2.914558 3.640601 4.870097 1.556600 0.000000 3.910316 2.815295 3.176545 3.401907 4.622164 1.559897 2.570359 0.000000 4.693734 3.898679 1.269864 1.386570 2.464834 1.537027 2.509920 2.530857 0.000000 1.852546 5.045436 4.366151 4.919180 6.240263 2.577211 1.505977 3.065026 3.888375 0.000000 4.979382 1.857197 3.793517 3.388491 4.411372 2.578707 3.937780 1.506762 3.045354 4.479227 0.000000 2.761657 5.968279 5.193449 6.088220 7.368400 3.683135 2.572833 3.760543 4.934486 1.349854 5.206644 0.000000 6.298385 2.762718 4.195963 4.000262 4.673233 3.689598 4.997920 2.574352 3.746118 5.638593 1.348877 6.234387 0.000000 2.880776 2.841964 3.339736 2.536583 3.956875 1.106385 2.183902 2.178823 2.182286 2.843972 2.824736 4.094037 4.076771 0.000000 2.996772 5.287833 3.113862 3.632283 4.758237 2.175658 1.107481 3.516842 2.720854 2.142472 4.743313 3.257345 5.811249 2.498327 0.000000 3.779363 5.345998 2.595048 4.017876 5.067926 2.177104 1.105492 2.829618 2.692723 2.138892 4.227833 2.706222 5.066118 3.086606 1.777955 0.000000 4.618606 3.778144 2.943263 3.860772 4.900517 2.183367 2.787079 1.106655 2.762675 3.374153 2.127493 3.785414 2.691026 3.086946 3.792512 2.594176 0.000000 3.346263 3.018632 4.151852 4.319507 5.619450 2.175713 2.769087 1.106951 3.479213 2.670083 2.147464 3.187177 3.258849 2.499960 3.774070 3.162447 1.788079 0.000000 5.045296 3.041964 3.239089 1.022855 2.078668 2.616081 3.929129 3.464280 2.103348 4.994545 3.248162 6.226426 4.008287 2.264930 3.943521 4.520421 4.169498 4.230395 0.000000 2.906694 6.488079 6.259086 7.005350 8.329557 4.576152 3.560880 4.549277 5.921709 2.146760 5.904781 1.092872 6.959256 4.822023 4.159862 3.794189 4.660327 3.781461 7.040900 0.000000 3.786719 6.450383 5.004742 6.291120 7.464976 3.977281 2.833662 3.925829 5.009724 2.115460 5.395021 1.095830 6.247189 4.628527 3.573723 2.513527 3.632796 3.531172 6.583814 1.875524 0.000000 7.088391 2.905588 5.047541 4.507267 5.000658 4.578095 5.975909 3.562163 4.539623 6.604766 2.146196 7.242644 1.092750 4.797625 6.730778 6.110397 3.779407 4.164654 4.381524 7.920584 7.306386 0.000000 6.734891 3.788162 4.018765 4.399304 4.954885 3.988225 5.088614 2.834961 3.904188 5.787788 2.113773 6.226785 1.095744 4.618281 5.948405 4.916341 2.496654 3.571183 4.636416 7.009720 6.047187 1.875634 0.000000 7.235597 4.954414 2.746372 2.023743 1.030572 4.111845 5.193523 4.632953 2.694921 6.580137 4.307874 7.594817 4.284269 4.450958 5.243221 5.211139 4.724273 5.703811 2.748829 8.588451 7.567486 4.583624 4.404454 0.000000 6.939346 5.635882 2.948200 2.024312 1.029579 4.226691 5.005510 5.239846 2.820912 6.436951 5.250905 7.565936 5.576344 4.403358 4.694718 5.146409 5.448439 6.213463 2.755537 8.552052 7.629893 5.978790 5.765385 1.690894 0.000000 C8H12Cl2N2O 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 0 211.00439999999992 AuxInfo=1/0/N:12,13,7,8,10,11,6,9,1,2,5,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,8.3,13.1/rA:25ClClO1NNCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s6;s1s7;s2s8;s10;s11;s6;s7;s7;s8;s8;s4;s12;s12;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6811540 0.3935891 0.3228809 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= 6105 NPrTT= 29710 LenC2= 5553 LenP2D= 18025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.14D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1415.69493947624 -1415.06135690331 0.633582572921 -1415.77783508695 -0.716478183641 -1415.99550994365 -0.217674856692 -1416.00383808435 -0.008328140707 -1416.02454547622 -0.020707391863 -1416.02574877096 -0.001203294740 -1416.02578903331 -0.000040262353 -1416.02581226435 -0.000023231039 -1416.02582712051 -0.000014856163 -1416.02582516848 0.000001952030 -1416.02582773196 -0.000002563480 -1416.02582771560 0.000000016357 -1416.02582776614 -0.000000050533 -1416.02582776706 -0.000000000919 -1416.02582776728 -0.000000000226 -1416.02582776731 -0.000000000027 -1416.02582776732 -0.000000000010 -1416.02582777 18 1.411000598816e+03 -5.339537031028e+03 1.514053104609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.33D-15 1.28D-09 XBig12= 2.04D+02 6.49D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.33D-15 1.28D-09 XBig12= 4.11D+01 1.71D+00. 75 vectors produced by pass 2 Test12= 8.33D-15 1.28D-09 XBig12= 2.82D-01 6.77D-02. 75 vectors produced by pass 3 Test12= 8.33D-15 1.28D-09 XBig12= 2.18D-04 1.18D-03. 49 vectors produced by pass 4 Test12= 8.33D-15 1.28D-09 XBig12= 3.21D-08 1.33D-05. 3 vectors produced by pass 5 Test12= 8.33D-15 1.28D-09 XBig12= 2.45D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 8.33D-15 1.28D-09 XBig12= 5.44D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.251 3.451 99.714 3.963 -10.954 125.149 203.122 7.238 159.243 4.587 -45.100 262.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1096.600S 2017-04-28T14:37:45.000+02:00 -100.70777 -100.70372 -18.74418 -14.05833 -14.02524 -10.00817 -9.97997 -9.97878 -9.93670 -9.93011 -9.92731 -9.91727 -9.91678 -9.18674 -9.18273 -7.01196 -7.00806 -6.99935 -6.99856 -6.99515 -6.99461 -0.96337 -0.89759 -0.80668 -0.79698 -0.75779 -0.72992 -0.70347 -0.68576 -0.64633 -0.59703 -0.54689 -0.50504 -0.49916 -0.47896 -0.46859 -0.46144 -0.44181 -0.43047 -0.42093 -0.40661 -0.39631 -0.38205 -0.35948 -0.34782 -0.34068 -0.33594 -0.32982 -0.31729 -0.31031 -0.29592 -0.27477 -0.27112 -0.23885 -0.23582 -0.23260 -0.22006 -0.21292 -0.05261 -0.04443 -0.03534 -0.02783 -0.02370 0.04687 0.06503 0.08728 0.09889 0.10787 0.11167 0.11606 0.12350 0.13544 0.13635 0.14261 0.14818 0.16142 0.17367 0.18748 0.19014 0.20392 0.20873 0.23189 0.24063 0.24969 0.26952 0.27916 0.29740 0.30142 0.31275 0.33216 0.33824 0.35015 0.35456 0.36262 0.37844 0.39584 0.40457 0.41279 0.41659 0.43362 0.45208 0.45771 0.46647 0.48455 0.49577 0.50567 0.52295 0.53024 0.53543 0.54669 0.56888 0.58714 0.61303 0.62687 0.63624 0.68148 0.68830 0.69599 0.70424 0.71653 0.74490 0.77424 0.79077 0.82275 0.85169 0.86072 0.87762 0.88581 0.91049 0.92564 0.93640 0.96782 0.98048 0.99068 1.00332 1.03484 1.07928 1.13136 1.15152 1.16429 1.17545 1.20063 1.21129 1.22684 1.31107 1.34161 1.41396 1.44310 1.72652 5.88161 5.88899 5.90360 5.90727 5.91305 5.92502 8.75779 8.79175 22.31718 22.41112 22.47163 22.59583 22.63398 22.65605 22.66816 22.67128 31.39791 31.46358 41.56049 217.64943 217.69054 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 25 Cl Cl O N N C C C C C C C C H H H H H H H H H H H H -0.087133 -0.097789 -0.268421 -0.371821 -0.504297 -0.180794 -0.502409 -0.486151 0.212616 0.147376 0.161463 -0.609878 -0.602305 0.259468 0.249197 0.259205 0.235607 0.267083 0.330041 0.250474 0.237093 0.250566 0.239056 0.306597 0.305157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O N N C C C C C C C C -0.087133 -0.097789 -0.268421 -0.041780 0.107457 0.078674 0.005993 0.016539 0.212616 0.147376 0.161463 -0.122311 -0.112683 0.00000 -7.63300383e-02 -1.20168529e-01 5.79909980e-01 1.35251349e+02 3.45138186e+00 9.97136967e+01 3.96338312e+00 -1.09535831e+01 1.25149140e+02 -13.9911 -7.4772 -0.0020 0.0002 0.0020 6.4556 21.7070 34.2294 41.8273 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 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|A|A|A 20.9825 34.0225 41.8210 57.8390 68.7672 91.3245 121.3268 139.0966 160.4258 198.8103 224.7668 282.6000 295.4262 351.5861 359.2964 369.1729 385.2134 432.3773 522.2714 547.3059 561.3002 581.7816 596.3002 676.6483 685.0382 708.4634 729.1153 768.5425 853.9921 893.3963 919.2812 923.0814 923.1990 940.1745 994.3728 1035.4435 1063.6942 1104.7907 1116.2804 1151.9725 1197.0469 1216.5616 1250.0190 1283.4565 1292.7629 1295.8478 1312.3488 1356.8138 1405.9840 1407.0878 1444.1142 1448.1887 1449.6050 1615.4521 1660.5762 1663.3436 1676.9688 2991.1154 2994.8290 3019.1177 3057.0984 3064.4084 3110.4246 3111.5572 3225.2201 3226.2082 3394.1638 3511.8495 3527.2996 7.5429 6.8298 8.2993 5.1442 4.3113 5.3575 5.1885 1.2102 3.0517 5.2192 4.3091 3.6659 4.7556 2.8212 2.5808 3.1544 3.1276 4.6256 4.4449 5.0727 4.6706 1.6959 2.0117 1.2619 1.0869 2.2023 3.7565 1.6562 2.1766 2.4465 1.6402 1.4932 1.4069 1.8714 2.5290 3.1095 3.3150 1.7938 2.2258 2.7144 1.4893 1.4447 1.8354 1.1641 1.2321 1.3747 1.2987 1.5564 1.1494 1.1489 1.1538 1.1022 1.5846 6.6151 6.2445 5.7854 1.0818 1.0589 1.0608 1.0839 1.1018 1.0995 1.0634 1.0635 1.1144 1.1145 1.0428 1.0988 1.0799 0.0020 0.0047 0.0086 0.0101 0.0120 0.0263 0.0450 0.0138 0.0463 0.1215 0.1283 0.1725 0.2445 0.2055 0.1963 0.2533 0.2734 0.5095 0.7143 0.8953 0.8670 0.3382 0.4214 0.3404 0.3005 0.6513 1.1766 0.5764 0.9353 1.1505 0.8167 0.7496 0.7065 0.9746 1.4733 1.9642 2.2099 1.2900 1.6341 2.1223 1.2574 1.2598 1.6897 1.1298 1.2132 1.3601 1.3178 1.6881 1.3387 1.3402 1.4177 1.3620 1.9619 10.1712 10.1453 9.4308 1.7924 5.5818 5.6059 5.8210 6.0668 6.0833 6.0616 6.0664 6.8298 6.8349 7.0781 7.9843 7.9163 1.7765 3.5708 1.2213 2.5625 1.0235 0.7240 1.3405 28.8706 0.7523 1.8467 4.3846 8.0461 22.6945 2.8814 2.7798 8.4735 6.2723 5.1485 10.3017 28.1026 15.5241 164.9842 41.9223 3.1438 0.1115 4.1634 5.0687 131.2414 2.0991 11.8579 30.7076 84.9237 54.3361 7.4200 2.5348 2.2146 2.4004 9.5754 13.9937 112.4415 2.7918 10.4888 41.6436 1.4100 5.7417 14.1818 2.1119 10.1966 6.8999 3.3642 5.3982 19.0787 144.6439 156.2768 58.4342 60.2053 20.1662 7.7535 9.4002 3.7749 3.8669 10.2997 1.1427 1.1745 2.9929 2.4199 0.2663 2.0666 33.7461 17 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.10 -0.11 0.12 0.16 0.13 -0.13 0.15 0.15 0.11 -0.17 -0.11 0.15 -0.23 -0.18 -0.04 0.02 0.05 -0.03 0.03 0.04 -0.06 -0.01 0.08 -0.03 0.01 0.04 -0.03 0.03 -0.04 -0.03 0.02 0.05 -0.01 0.11 -0.06 -0.11 -0.06 -0.03 -0.03 0.04 0.06 -0.06 -0.01 0.07 0.00 0.07 0.07 -0.11 -0.05 0.06 -0.04 -0.03 0.15 0.20 -0.31 -0.25 -0.01 0.11 -0.12 0.00 0.19 -0.02 -0.09 -0.04 -0.05 -0.19 -0.15 -0.08 -0.01 -0.06 -0.29 0.23 -0.27 0.06 -0.09 0.23 0.11 0.08 0.02 -0.05 -0.07 0.11 0.15 -0.01 -0.15 -0.01 0.00 -0.17 0.04 -0.03 -0.03 -0.06 -0.03 -0.06 -0.12 0.04 -0.02 -0.06 -0.04 -0.01 0.04 -0.02 -0.07 -0.03 0.07 0.03 -0.05 0.04 -0.29 -0.05 0.09 0.06 -0.04 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