Gaussian 09 GINC-KIMIK2031 CBGUSER 000279166 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.4998609999999 0 1 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,3,4,5,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.4/rA:20ClP4OOO1C3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6;s6;s1s7s8;s7s9;s7;s8;s9;s11;s12;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31896.inp" -scrdir="/scratch/" chk=000279166.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 4 6 6 7 7 7 8 8 9 9 11 12 12 12 10 3 4 5 6 19 20 8 9 10 11 12 10 13 11 14 15 16 17 18 1.7217 1.6618 1.6618 1.4805 1.8133 0.9906 0.9906 1.3941 1.3953 1.4085 1.4041 1.4879 1.3971 1.096 1.3984 1.0965 1.0894 1.1028 1.1028 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 2 8 10 10 11 6 6 10 6 6 11 1 1 7 7 7 9 7 7 7 16 16 17 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 19 20 8 9 9 11 12 12 10 13 13 11 14 14 7 8 8 9 15 15 16 17 18 17 18 18 100.9637 113.2836 102.8639 113.286 102.8622 121.1156 116.1825 116.1825 119.9215 118.218 121.8604 118.3092 120.1535 121.5373 117.8139 122.2972 119.8888 119.3681 121.5781 119.0538 119.04 118.858 122.1019 120.5464 119.7088 119.7448 111.2336 111.2356 113.2219 106.3247 107.2343 107.2333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 3 4 4 5 5 2 2 9 9 2 2 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 6 6 13 13 6 6 14 14 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 19 19 19 20 20 20 8 9 8 9 8 9 10 13 10 13 11 14 11 14 1 8 1 8 9 15 9 15 16 17 18 16 17 18 1 7 1 7 7 15 7 15 101.3909 -20.058 -152.5385 -101.3833 20.0638 152.5447 -52.3453 127.6557 52.2653 -127.7337 179.9609 -0.0381 -179.9981 0.0004 0.0008 179.9994 179.9979 -0.0009 -0.0011 -179.9998 -179.9983 0.0006 0.0005 179.9993 -0.0008 179.9985 -179.9996 -0.0002 -59.1799 59.1473 179.9838 120.8189 -120.854 -0.0174 179.9983 -0.0006 -0.0003 -179.9991 0.0011 -179.9983 179.9999 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4204 LenP2D= 13920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.99D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00925 0.00989 0.01551 0.01705 0.02020 0.02054 0.02073 0.02103 0.02129 0.02145 0.02154 0.02595 0.07264 0.07356 0.09078 0.09282 0.11798 0.14139 0.15845 0.16000 0.16000 0.16001 0.16004 0.16054 0.16151 0.19704 0.21286 0.22356 0.22851 0.24070 0.24877 0.25000 0.25038 0.25359 0.29051 0.33377 0.33502 0.33598 0.33988 0.34079 0.34158 0.34892 0.37913 0.40904 0.41807 0.42341 0.45039 0.45877 0.46610 0.48176 0.49161 0.49377 0.69619 RFO step: Lambda=-2.08998137D-07. 1 2 0.00073806 0.00000095 0.00000094 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.45199 3.27995 3.27993 3.01284 3.45942 1.87311 1.87310 2.66797 2.66735 2.68160 2.68232 2.85814 2.65459 2.06526 2.66525 2.06952 2.06983 2.08884 2.08884 2.08302 1.81041 2.00241 1.77226 2.00255 1.77215 2.06726 1.99610 1.99616 2.11364 2.05678 2.11277 2.03554 2.13197 2.11567 2.06052 2.11566 2.10700 2.07960 2.09457 2.10902 2.07776 2.05440 2.15103 2.12692 2.06973 2.08654 1.93941 1.93941 1.93750 1.85870 1.89309 1.89309 1.65975 -0.53814 -2.78959 -1.65926 0.53854 2.79000 -0.93301 2.20858 0.93088 -2.21072 3.14057 -0.00102 3.14156 -0.00010 -0.00003 3.14149 -3.14157 0.00007 0.00002 -3.14152 -3.14154 0.00002 0.00003 -3.14159 -0.00003 3.14156 3.14158 -0.00001 -1.03319 1.03316 3.14158 2.10838 -2.10845 -0.00004 3.14157 0.00001 0.00006 -3.14151 0.00001 -3.14158 3.14155 -0.00004 0.00002 -0.00013 -0.00013 0.00020 0.00000 -0.00004 -0.00004 0.00004 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00004 0.00001 -0.00006 0.00009 0.00009 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00004 0.00000 0.00002 0.00002 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 -0.00009 0.00036 0.00022 -0.00010 -0.00010 -0.00003 0.00004 0.00010 -0.00006 0.00018 -0.00003 0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00003 0.00000 -0.00014 0.00044 -0.00038 0.00044 -0.00038 -0.00013 0.00090 0.00090 -0.00017 0.00015 0.00003 0.00004 0.00000 -0.00004 0.00003 -0.00017 0.00015 -0.00003 -0.00001 0.00004 0.00002 0.00004 -0.00005 0.00000 -0.00003 0.00003 -0.00012 -0.00012 -0.00010 0.00014 0.00011 0.00011 -0.00156 -0.00230 -0.00212 0.00158 0.00231 0.00214 0.00016 0.00016 -0.00019 -0.00019 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00037 -0.00037 -0.00003 -0.00014 -0.00004 -0.00004 0.00012 -0.00016 -0.00012 0.00006 -0.00008 0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00007 0.00005 0.00012 0.00005 0.00011 -0.00024 0.00022 0.00022 -0.00008 0.00004 0.00004 0.00001 -0.00008 0.00007 -0.00005 0.00009 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00005 0.00012 0.00011 0.00005 -0.00010 -0.00010 -0.00010 -0.00020 -0.00024 -0.00006 0.00023 0.00027 0.00009 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00046 -0.00046 0.00033 0.00008 -0.00015 -0.00015 0.00009 -0.00013 -0.00002 0.00000 0.00009 -0.00001 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00021 0.00049 -0.00026 0.00049 -0.00027 -0.00037 0.00112 0.00112 -0.00025 0.00018 0.00006 0.00004 -0.00007 0.00003 -0.00002 -0.00008 0.00011 -0.00005 0.00000 0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00001 -0.00175 -0.00253 -0.00218 0.00181 0.00259 0.00223 0.00014 0.00014 -0.00022 -0.00022 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 3.45202 3.27949 3.27947 3.01317 3.45950 1.87297 1.87296 2.66806 2.66722 2.68158 2.68232 2.85823 2.65458 2.06523 2.66530 2.06952 2.06982 2.08883 2.08883 2.08302 1.81020 2.00290 1.77200 2.00305 1.77188 2.06690 1.99721 1.99728 2.11339 2.05696 2.11283 2.03558 2.13190 2.11570 2.06050 2.11557 2.10711 2.07955 2.09457 2.10906 2.07775 2.05445 2.15098 2.12692 2.06975 2.08652 1.93941 1.93941 1.93745 1.85874 1.89310 1.89311 1.65800 -0.54067 -2.79177 -1.65745 0.54113 2.79223 -0.93287 2.20872 0.93065 -2.21094 3.14053 -0.00106 3.14155 -0.00011 -0.00004 3.14149 -3.14155 0.00007 0.00004 -3.14152 -3.14156 0.00003 0.00001 -3.14158 -0.00003 3.14157 3.14158 -0.00001 -1.03321 1.03318 3.14158 2.10837 -2.10843 -0.00003 -3.14159 0.00000 0.00007 -3.14152 -0.00001 3.14158 3.14156 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000035 0.004015 0.000738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.647521e-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 1 2 2 2 2 3 4 6 6 7 7 7 8 8 9 9 11 12 12 12 10 3 4 5 6 19 20 8 9 10 11 12 10 13 11 14 15 16 17 18 1.8267 1.7357 1.7357 1.5943 1.8306 0.9912 0.9912 1.4118 1.4115 1.419 1.4194 1.5125 1.4047 1.0929 1.4104 1.0951 1.0953 1.1054 1.1054 1.1023 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 2 8 10 10 11 6 6 10 6 6 11 1 1 7 7 7 9 7 7 7 16 16 17 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 19 20 8 9 9 11 12 12 10 13 13 11 14 14 7 8 8 9 15 15 16 17 18 17 18 18 103.729 114.7297 101.5428 114.7378 101.5366 118.4456 114.3679 114.3716 121.1024 117.8448 121.0527 116.6278 122.153 121.2192 118.0593 121.2183 120.7224 119.1521 120.01 120.838 119.0466 117.7087 123.2447 121.8634 118.5866 119.55 111.1202 111.1201 111.0104 106.4958 108.4662 108.4663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 5 6 3 3 4 4 5 5 2 2 9 9 2 2 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 6 6 13 13 6 6 14 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 3 3 3 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 19 19 19 20 20 20 8 9 8 9 8 9 10 13 10 13 11 14 11 14 1 8 1 8 9 15 9 15 16 17 18 16 17 18 1 7 1 7 7 15 7 95.0968 -30.8329 -159.8318 -95.0687 30.8559 159.8553 -53.4575 126.5424 53.3353 -126.6649 179.9417 -0.0584 179.9983 -0.006 -0.0016 179.9942 -179.9989 0.0042 0.001 -179.9959 -179.9973 0.0012 0.0016 -179.9999 -0.0018 179.9984 179.9993 -0.0005 -59.1974 59.1956 179.9992 120.8014 -120.8056 -0.002 -180.0011 0.0004 0.0032 -179.9953 0.0007 180.0005 179.9977 -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 0 198.4998609999999 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,3,4,5,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.4/rA:20ClP4OOO1C3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6;s6;s1s7s8;s7s9;s7;s8;s9;s11;s12;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.466646 0.000000 5.565847 1.661844 0.000000 5.564917 1.661849 2.563973 0.000000 6.788393 1.480546 2.626571 2.626611 0.000000 3.974758 1.813270 2.718720 2.718691 2.873084 0.000000 2.702293 4.609337 5.248136 5.248084 5.507355 2.796346 0.000000 2.690330 2.784493 3.159063 3.158339 4.104542 1.394113 2.454998 0.000000 4.504678 2.761794 3.827928 3.828463 3.238341 1.395330 2.433696 2.438053 0.000000 1.721708 4.072568 4.466203 4.465674 5.261725 2.390165 1.408482 1.397060 2.782971 0.000000 3.997972 4.070329 4.968237 4.968623 4.636295 2.411744 1.404057 2.817254 1.398448 2.414717 0.000000 2.999637 6.097216 6.677001 6.676929 6.966159 4.284102 1.487946 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22404 0.97445 1.00956 1.08932 0.92265 1.79633 1.79063 1.80204 0.22721 0.22768 0.22756 0.84857 0.77640 0.91246 0.78916 0.67119 0.95774 0.74220 1.22739 0.95263 1.02825 1.05130 0.10473 1.83581 1.83120 1.82849 0.16314 0.16534 0.16637 0.64402 0.57198 0.54129 0.37511 0.19583 0.29669 1.13225 0.85960 0.92828 0.94347 1.11594 1.22140 1.14278 0.39611 0.52000 0.42457 1.13225 0.85960 0.92827 0.94348 1.11601 1.22121 1.14290 0.39619 0.51989 0.42463 1.13251 0.85918 0.95456 0.98055 1.11768 1.09881 1.18846 0.41517 0.38407 0.48948 1.17425 0.81404 0.73637 0.59837 0.88503 0.94133 0.83573 -0.01907 -0.05046 0.25606 1.17439 0.81393 0.76236 0.32829 0.92498 0.90864 0.75774 -0.09745 -0.32235 0.18906 1.17434 0.81395 0.75309 0.52519 0.90659 0.95946 0.76289 -0.07944 0.19319 0.18365 1.17436 0.81403 0.75302 0.54293 0.93665 0.93636 0.75208 0.07615 0.11772 0.22129 1.17435 0.81381 0.74552 0.67560 0.90350 0.85434 0.84664 0.05793 -0.02245 0.26436 1.17437 0.81402 0.75421 0.53229 0.92111 0.93792 0.76629 0.07714 0.17302 0.24140 1.17415 0.81430 0.72218 0.72348 0.87587 0.94400 0.93377 0.13055 0.26439 0.23030 0.50757 0.20127 0.51063 0.21248 0.51736 0.23050 0.50598 0.24410 0.50598 0.24410 0.51308 0.25581 0.46538 0.13571 0.46538 0.13570 -1.0126 -0.4423 -0.0006 1.1050 -73.4577 -85.8618 -83.5305 12.8283 -0.0028 0.0081 7.4923 -4.9118 -2.5805 12.8283 -0.0028 0.0081 24.5838 -58.0407 -0.0327 -15.0599 18.5907 -0.0393 22.2733 -12.5468 -0.0182 0.0284 -2620.5654 -812.1550 -209.1762 297.5380 -0.1777 90.6739 -0.0380 -0.0510 -0.0424 -657.4069 -421.8627 -188.6052 0.0872 -0.0085 35.2323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.4998609999999 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,3,4,5,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.4/rA:20ClP4OOO1C3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6;s6;s1s7s8;s7s9;s7;s8;s9;s11;s12;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.593813 0.000000 5.677011 1.735675 0.000000 5.675456 1.735663 2.730390 0.000000 6.989391 1.594326 2.805302 2.805419 0.000000 4.088218 1.830648 2.763230 2.763099 2.945096 0.000000 2.804939 4.677473 5.322229 5.322146 5.591534 2.847408 0.000000 2.774263 2.831034 3.218294 3.217039 4.223040 1.411831 2.484477 0.000000 4.627413 2.785215 3.876468 3.877288 3.252981 1.411499 2.473377 2.457940 0.000000 1.826714 4.121872 4.523029 4.522150 5.360096 2.415034 1.419042 1.404749 2.800859 0.000000 4.107203 4.104709 5.016247 5.016860 4.660952 2.433318 1.419425 2.826887 1.410388 2.415360 0.000000 3.126910 6.189816 6.776086 6.776018 7.060578 4.359867 1.512460 3.872083 3.859615 2.566243 2.554948 0.000000 2.892966 2.991634 2.996703 2.994352 4.550998 2.187948 3.469058 1.092888 3.452612 2.176318 3.919729 4.742281 0.000000 5.722467 2.893030 4.136719 4.138124 2.776570 2.176676 3.465386 3.446571 1.095141 3.895978 2.184505 4.738563 4.354437 0.000000 4.972396 4.955982 5.932112 5.933087 5.245903 3.425853 2.168475 3.922196 2.170863 3.410021 1.095309 2.747535 5.015037 2.511989 0.000000 3.024154 6.673614 7.335295 6.997578 7.625350 4.869128 2.171215 4.224105 4.509031 2.888787 3.289726 1.105366 4.976580 5.415436 3.521985 0.000000 3.024153 6.673595 6.997573 7.334732 7.625667 4.869121 2.171213 4.224093 4.509041 2.888774 3.289748 1.105366 4.976592 5.415468 3.522027 1.771309 0.000000 4.225668 6.654540 7.365069 7.365424 7.310710 4.864120 2.167501 4.651687 4.058646 3.473549 2.649837 1.102288 5.613959 4.745237 2.378884 1.791295 1.791297 0.000000 6.646284 2.326958 0.991210 3.234905 2.927796 3.657538 6.264168 4.207394 4.657378 5.508635 5.864485 7.718501 3.951782 4.743935 6.719222 8.306530 7.927385 8.265979 0.000000 6.644559 2.326986 3.234708 0.991204 2.928109 3.657504 6.264198 4.206172 4.658434 5.507754 5.865336 7.718550 3.949408 4.745733 6.720540 7.927416 8.306077 8.266550 3.472575 0.000000 1.3212391 0.3915963 0.3284865 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4187 LenP2D= 13787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.75D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1297.24802467841 -1297.21690709830 0.031117580116 -1297.54506884258 -0.328161744279 -1295.77334284339 1.771725999181 -1297.54865483125 -1.775311987855 -1297.71693040527 -0.168275574019 -1297.72264003634 -0.005709631075 -1297.72391773556 -0.001277699216 -1297.72404089363 -0.000123158073 -1297.72404549631 -0.000004602681 -1297.72396710491 0.000078391407 -1297.72396677231 0.000000332600 -1297.72396735587 -0.000000583562 -1297.72396747974 -0.000000123869 -1297.72396750573 -0.000000025987 -1297.72396750719 -0.000000001469 -1297.72396750726 -0.000000000068 -1297.72396750728 -0.000000000015 -1297.72396750730 -0.000000000021 -1297.72396751 19 1.294082320932e+03 -4.868186699876e+03 1.375391574630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98399428e-01 -1.74018592e-01 -2.40966984e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 15 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.027060648 0.038529024 0.000005116 -0.067966442 0.061571158 -0.000041163 0.005442539 0.020288423 -0.033402973 0.005430065 0.020318810 0.033381097 0.071814955 -0.103701184 0.000064082 0.012418154 0.000691041 0.000002966 -0.002859883 -0.003541033 -0.000002893 -0.002417996 0.010577637 0.000001542 0.003972921 -0.015258513 -0.000001425 0.021840219 -0.024000090 -0.000003591 -0.000319880 -0.002409061 -0.000001308 -0.015283221 -0.002306203 -0.000002056 0.001130122 -0.002458195 0.000001499 0.002362791 0.002573808 0.000002142 -0.002306989 -0.002898769 -0.000001714 -0.001347147 0.001659005 0.001300182 -0.001343859 0.001660827 -0.001297965 0.002177955 -0.004027919 0.000000520 -0.002840149 0.001365693 0.000686538 -0.002843508 0.001365544 -0.000690595 0.103701184 0.022941694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1297.74836444869 -1297.74841606341 -0.000051614719 -1297.74841292400 0.000003139409 -1297.74841749690 -0.000004572898 -1297.74845978416 -0.000042287267 -1297.74845973271 0.000000051452 -1297.74845995916 -0.000000226452 -1297.74846008661 -0.000000127443 -1297.74846012111 -0.000000034506 -1297.74846012328 -0.000000002172 -1297.74846012337 -0.000000000090 -1297.74846012337 0.000000000007 -1297.74846012336 0.000000000008 -1297.74846012 13 1.293068832902e+03 -4.823847779293e+03 1.353875326877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -100.713675 -76.506441 -18.798410 -18.798395 -18.751301 -9.981776 -9.950854 -9.949679 -9.941755 -9.936235 -9.932525 -9.909574 -9.192675 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22401 0.97474 1.01002 1.08974 0.92880 1.79595 1.78924 1.80227 0.22770 0.22829 0.22787 0.83797 0.75211 0.91156 0.82498 0.70069 0.97729 0.74226 1.22730 0.95390 1.02720 1.06075 0.18774 1.83398 1.82900 1.82671 0.16365 0.16535 0.16686 0.62072 0.55303 0.51240 0.38291 0.19780 0.31043 1.13239 0.85949 0.93917 0.95267 1.09458 1.21589 1.12047 0.38044 0.52819 0.44003 1.13239 0.85949 0.93916 0.95267 1.09463 1.21555 1.12078 0.38050 0.52801 0.44017 1.13273 0.85904 0.96731 0.99893 1.11687 1.00469 1.18884 0.45219 0.38750 0.50413 1.17431 0.81407 0.73734 0.61308 0.86648 0.93323 0.83251 -0.01153 -0.03293 0.26290 1.17444 0.81397 0.76186 0.36714 0.91921 0.89829 0.74997 -0.09380 -0.31314 0.19378 1.17437 0.81397 0.75518 0.53149 0.89985 0.95787 0.75895 -0.08161 0.19197 0.18899 1.17440 0.81404 0.75492 0.54824 0.93206 0.93182 0.74476 0.06937 0.11981 0.21943 1.17449 0.81382 0.74290 0.71534 0.87992 0.81779 0.83700 0.04669 -0.03381 0.25983 1.17440 0.81404 0.75444 0.54141 0.91360 0.93160 0.76432 0.07235 0.16484 0.24582 1.17418 0.81432 0.72300 0.72638 0.86183 0.94059 0.93492 0.13181 0.25146 0.23193 0.50792 0.20034 0.50964 0.20810 0.51437 0.23950 0.50467 0.24450 0.50467 0.24450 0.51116 0.26298 0.46992 0.13883 0.46991 0.13883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl P O O O C C C C C C C H H H H H H H H -0.047036 1.238027 -0.663302 -0.663353 -0.612234 -0.189439 0.528293 -0.191030 -0.308849 -0.253968 -0.376814 -0.790436 0.291740 0.282254 0.246123 0.250829 0.250829 0.225861 0.391248 0.391257 0.00000 -2.74122677e-01 -1.17616878e-01 -5.73421779e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6968 -0.2990 -0.0015 0.7582 -72.3808 -86.3322 -85.2317 15.5980 -0.0042 0.0116 8.9341 -5.0173 -3.9168 15.5980 -0.0042 0.0116 31.5545 -59.0052 -0.0595 -13.0322 22.4930 -0.0620 19.5327 -13.4216 -0.0258 0.0401 -2662.8151 -867.0617 -230.7618 352.2396 -0.1907 122.9363 -0.0790 -0.0280 -0.1018 -680.5563 -445.0359 -200.3488 0.1119 0.0169 43.9225 0 -1297.7484601 3.911E-9 6.642E-5 6.6422834,-3.730272,-2.9120114,11.5967256,-0.003131,0.0086442 C01 [X(C7H8Cl1O3P1)] -0.2741227 -0.1176169 -0.0005734 @ -0.000010048 0.000022368 -0.000000436 -0.000057201 0.000351303 -0.000000301 0.000041067 -0.000111928 0.000127098 0.000039746 -0.000113484 -0.000126511 0.000063615 -0.000200868 0.000000204 -0.000006745 -0.000125498 -0.000000636 0.000008525 0.000022412 -0.000000090 -0.000007628 0.000063270 0.000000644 0.000026208 0.000044685 0.000001023 0.000011492 -0.000042372 0.000000821 -0.000018785 -0.000010189 -0.000000649 -0.000000775 0.000018637 0.000000110 0.000005156 -0.000009991 -0.000000011 -0.000002486 -0.000002129 -0.000000078 0.000001819 0.000007676 -0.000000124 -0.000002884 0.000005376 -0.000001435 -0.000002800 0.000005290 0.000001486 -0.000004734 0.000006963 -0.000000001 -0.000041876 0.000033640 -0.000009527 -0.000041663 0.000034839 0.000008414 198.4998609999999 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,3,4,5,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.4/rA:20ClP4OOO1C3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6;s6;s1s7s8;s7s9;s7;s8;s9;s11;s12;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000279166 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8ClO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.4998609999999 0 1 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,3,4,5,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.4/rA:20ClP4OOO1C3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6;s6;s1s7s8;s7s9;s7;s8;s9;s11;s12;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32384.inp" -scrdir="/scratch/" chk=000279166-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 000279166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000369 0.000089 0.004940 0.001741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.001664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.1551539463 152 344 152 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.4998609999999 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,3,4,5,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.4/rA:20ClP4OOO1C3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6;s6;s1s7s8;s7s9;s7;s8;s9;s11;s12;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.593814 0.000000 5.677012 1.735676 0.000000 5.675456 1.735662 2.730390 0.000000 6.989391 1.594326 2.805302 2.805419 0.000000 4.088218 1.830648 2.763231 2.763099 2.945096 0.000000 2.804939 4.677474 5.322230 5.322146 5.591535 2.847409 0.000000 2.774263 2.831034 3.218294 3.217039 4.223040 1.411830 2.484477 0.000000 4.627414 2.785215 3.876469 3.877287 3.252981 1.411499 2.473377 2.457940 0.000000 1.826715 4.121872 4.523029 4.522149 5.360096 2.415034 1.419042 1.404749 2.800859 0.000000 4.107203 4.104709 5.016247 5.016859 4.660952 2.433318 1.419425 2.826886 1.410388 2.415360 0.000000 3.126909 6.189815 6.776086 6.776018 7.060578 4.359867 1.512460 3.872083 3.859615 2.566242 2.554948 0.000000 2.892967 2.991634 2.996703 2.994352 4.550998 2.187948 3.469059 1.092888 3.452612 2.176318 3.919729 4.742281 0.000000 5.722467 2.893030 4.136719 4.138124 2.776571 2.176676 3.465386 3.446571 1.095140 3.895978 2.184504 4.738563 4.354438 0.000000 4.972395 4.955981 5.932112 5.933086 5.245903 3.425852 2.168475 3.922195 2.170862 3.410021 1.095309 2.747535 5.015037 2.511988 0.000000 3.024153 6.673614 7.335295 6.997578 7.625350 4.869128 2.171214 4.224104 4.509031 2.888787 3.289726 1.105366 4.976580 5.415436 3.521985 0.000000 3.024153 6.673596 6.997574 7.334732 7.625668 4.869122 2.171213 4.224094 4.509041 2.888774 3.289748 1.105366 4.976593 5.415468 3.522027 1.771309 0.000000 4.225668 6.654540 7.365070 7.365424 7.310711 4.864121 2.167501 4.651688 4.058647 3.473549 2.649838 1.102289 5.613960 4.745237 2.378884 1.791295 1.791297 0.000000 6.646285 2.326958 0.991209 3.234905 2.927795 3.657538 6.264168 4.207394 4.657378 5.508635 5.864485 7.718500 3.951782 4.743935 6.719221 8.306530 7.927386 8.265980 0.000000 6.644559 2.326986 3.234708 0.991205 2.928109 3.657504 6.264198 4.206172 4.658434 5.507754 5.865336 7.718550 3.949408 4.745734 6.720539 7.927416 8.306077 8.266551 3.472575 0.000000 C7H8ClO3P 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 0 198.4998609999999 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,3,4,5,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.4/rA:20ClP4OOO1C3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6;s6;s1s7s8;s7s9;s7;s8;s9;s11;s12;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.3212393 0.3915962 0.3284865 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= 4656 NPrTT= 22852 LenC2= 4187 LenP2D= 13787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.75D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1297.27450367075 -1297.04501201650 0.229491654245 -1297.35820623820 -0.313194221701 -1296.50707626003 0.851129978167 -1297.72025849967 -1.213182239634 -1297.74146993566 -0.021211435989 -1297.74757184294 -0.006101907287 -1297.74824434897 -0.000672506025 -1297.74832093223 -0.000076583257 -1297.74832656957 -0.000005637345 -1297.74844081510 -0.000114245530 -1297.74843814903 0.000002666066 -1297.74844132213 -0.000003173091 -1297.74844126825 0.000000053876 -1297.74844137843 -0.000000110177 -1297.74844138312 -0.000000004697 -1297.74844138333 -0.000000000211 -1297.74844138338 -0.000000000041 -1297.74844138339 -0.000000000010 -1297.74844138 19 1.293068730433e+03 -4.823847498799e+03 1.353875173036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407872. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.33D-15 1.59D-09 XBig12= 2.76D+02 8.02D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.33D-15 1.59D-09 XBig12= 6.75D+01 1.61D+00. 60 vectors produced by pass 2 Test12= 8.33D-15 1.59D-09 XBig12= 3.53D-01 1.29D-01. 60 vectors produced by pass 3 Test12= 8.33D-15 1.59D-09 XBig12= 5.94D-04 4.49D-03. 48 vectors produced by pass 4 Test12= 8.33D-15 1.59D-09 XBig12= 1.41D-07 4.46D-05. 11 vectors produced by pass 5 Test12= 8.33D-15 1.59D-09 XBig12= 2.00D-11 4.60D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.59D-09 XBig12= 2.89D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 301 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.441 4.845 121.160 -0.004 -0.001 65.954 275.126 34.942 261.228 -0.025 -0.024 108.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT670.800S 2018-03-23T02:42:26.000+01:00 -100.71368 -76.50644 -18.79841 -18.79839 -18.75129 -9.98178 -9.95086 -9.94969 -9.94177 -9.93625 -9.93254 -9.90958 -9.19268 -7.01838 -7.00484 -7.00431 -6.47729 -4.69420 -4.69411 -4.69151 -0.97585 -0.93844 -0.88371 -0.82890 -0.77811 -0.73406 -0.68983 -0.65858 -0.60263 -0.57520 -0.53871 -0.49880 -0.47986 -0.45571 -0.42956 -0.40889 -0.40127 -0.39960 -0.39651 -0.36426 -0.35188 -0.34771 -0.34707 -0.33261 -0.32214 -0.30645 -0.29893 -0.28175 -0.27888 -0.25097 -0.24847 -0.24430 -0.23563 -0.07782 -0.06336 -0.04741 -0.02557 0.01838 0.02860 0.06273 0.06327 0.07173 0.09112 0.09397 0.11150 0.12599 0.13909 0.14825 0.16502 0.17351 0.18547 0.21607 0.23363 0.23459 0.26053 0.27383 0.30227 0.31387 0.32106 0.33815 0.34742 0.35762 0.35875 0.36664 0.38726 0.38868 0.39254 0.40464 0.40998 0.41740 0.42143 0.46929 0.48082 0.49570 0.50607 0.53968 0.59053 0.59847 0.60322 0.61126 0.61647 0.68137 0.68435 0.68684 0.70191 0.71474 0.72199 0.76670 0.77081 0.78668 0.79581 0.81647 0.82317 0.86236 0.88140 0.88388 0.91471 0.93804 0.96585 1.00242 1.02532 1.05330 1.08671 1.11060 1.13260 1.19643 1.27453 1.31424 1.33020 1.39923 1.46380 1.71187 4.60320 4.66126 4.72480 5.86874 5.90259 5.91971 6.18817 8.82504 22.28278 22.50956 22.55828 22.60220 22.64180 22.67623 22.76222 41.37425 41.45121 41.51989 166.54510 217.72981 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 Cl P O O O C C C C C C C H H H H H H H H -0.047018 1.238368 -0.663341 -0.663393 -0.612310 -0.189587 0.528411 -0.190994 -0.309058 -0.253855 -0.376889 -0.790526 0.291765 0.282264 0.246117 0.250848 0.250848 0.225856 0.391242 0.391251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl P O O O C C C C C C C -0.047018 1.238368 -0.272099 -0.272142 -0.612310 -0.189587 0.528411 0.100771 -0.026794 -0.253855 -0.130772 -0.062973 0.00000 -2.62217379e-01 1.42760113e-01 5.16412711e-04 1.62441085e+02 4.84495713e+00 1.21160122e+02 -3.63573920e-03 -1.47669779e-03 6.59544258e+01 -102.7702 -3.5439 -0.0029 -0.0023 -0.0011 3.8960 7.4565 14.9835 80.5389 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 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