Gaussian 09 GINC-KIMIK2028 CBGUSER 000136173 EM64L-G09RevD.01 10-Jul-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 161.96860319999996 0 1 AuxInfo=1/0/N:9,8,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFC3C3C3C3C3C3HHH/rB:;;s3;s1s4;s4;s2s6;s5;s7s8;s6;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20535.inp" -scrdir="/scratch/" chk=000136173.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136173 1 2 3 4 5 6 7 8 9 10 11 12 35 35 19 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 6 6 7 8 8 9 5 7 4 5 6 8 7 10 9 9 11 12 1.7214 1.7207 1.3406 1.395 1.395 1.3949 1.395 1.0869 1.3948 1.3949 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 1 1 4 4 4 7 2 2 6 5 5 9 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 4 8 8 7 10 10 6 9 9 9 11 11 8 12 12 120.7138 119.2889 119.9972 120.2436 119.7628 119.9935 119.9977 119.1796 120.8228 119.9902 120.0036 120.0061 120.0085 120.813 119.1785 119.9969 120.7979 119.2052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 3 3 5 5 1 1 4 4 4 4 10 10 2 2 6 6 5 5 11 11 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 1 8 1 8 7 10 7 10 9 11 9 11 2 9 2 9 8 12 8 12 7 12 7 12 0.0324 -179.9753 -179.9875 0.0047 179.9708 -0.015 -0.0095 -179.9953 179.9923 -0.009 0.0 179.9987 -179.9953 0.0095 -0.0096 179.9951 180.0 0.0013 -0.0047 179.9966 0.0 179.9987 -179.9987 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 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= 2346 NPrTT= 11521 LenC2= 2146 LenP2D= 7543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.61D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.15731 0.16001 0.16032 0.17804 0.22436 0.24657 0.25000 0.25016 0.25025 0.28647 0.33787 0.35160 0.35168 0.35529 0.42344 0.42605 0.46461 0.46471 0.46890 0.51508 0.54024 RFO step: Lambda=-4.11819825D-05 EMin= 2.15531561D-02 1 2 3 0.00232477 0.00000780 0.00000000 0.00000612 0.00000314 0.00000314 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.40933 3.41857 2.63519 2.66895 2.65570 2.66517 2.66286 2.06778 2.66842 2.66950 2.06785 2.06716 2.09113 2.06789 2.12416 2.09832 2.10741 2.07745 2.06360 2.08707 2.13252 2.07642 2.08685 2.11992 2.10188 2.08626 2.09504 2.07935 2.10589 2.09795 -0.00014 3.14148 3.14158 0.00002 -3.14144 0.00008 0.00003 3.14155 3.14159 0.00001 -0.00003 3.14158 3.14155 -0.00006 0.00004 -3.14158 -3.14156 0.00002 0.00005 -3.14155 0.00000 -3.14159 3.14157 -0.00001 -0.00002 0.00209 0.00171 -0.00190 0.00016 -0.00099 -0.00103 -0.00082 -0.00186 0.00027 -0.00042 -0.00061 -0.00004 -0.00003 0.00007 -0.00031 -0.00050 0.00081 -0.00110 0.00067 0.00042 -0.00057 -0.00076 0.00133 -0.00065 0.00035 0.00031 -0.00046 0.00009 0.00036 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 0.00786 0.01003 0.00664 -0.00096 -0.00131 -0.00064 -0.00054 -0.00001 -0.00060 -0.00012 0.00047 0.00005 -0.00050 -0.00149 0.00199 -0.00103 -0.00012 0.00115 -0.00479 0.00140 0.00338 -0.00284 -0.00221 0.00506 -0.00106 -0.00051 0.00157 -0.00234 0.00076 0.00158 -0.00008 -0.00006 -0.00004 -0.00002 0.00007 0.00003 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00376 0.00214 -0.00035 -0.00346 0.00197 -0.00145 -0.00165 -0.00253 -0.00362 0.00149 -0.00158 -0.00188 -0.00017 0.00075 -0.00058 -0.00068 -0.00200 0.00268 -0.00224 0.00272 -0.00048 -0.00078 -0.00203 0.00281 -0.00223 0.00168 0.00054 -0.00043 -0.00071 0.00115 0.00020 0.00017 -0.00001 -0.00005 -0.00024 -0.00013 -0.00002 0.00008 0.00002 -0.00001 0.00005 0.00002 0.00005 0.00009 -0.00006 -0.00001 -0.00005 -0.00001 -0.00009 -0.00006 0.00001 -0.00002 0.00004 0.00001 0.00410 0.01217 0.00629 -0.00443 0.00066 -0.00209 -0.00219 -0.00254 -0.00422 0.00137 -0.00110 -0.00183 -0.00067 -0.00073 0.00140 -0.00170 -0.00211 0.00381 -0.00702 0.00412 0.00290 -0.00363 -0.00425 0.00787 -0.00329 0.00118 0.00211 -0.00278 0.00005 0.00273 0.00013 0.00011 -0.00005 -0.00007 -0.00017 -0.00010 0.00001 0.00008 0.00004 0.00001 0.00006 0.00003 0.00003 0.00007 -0.00004 0.00000 -0.00005 -0.00001 -0.00008 -0.00005 0.00002 -0.00002 0.00004 0.00001 3.41343 3.43074 2.64148 2.66452 2.65636 2.66307 2.66068 2.06524 2.66420 2.67086 2.06674 2.06533 2.09047 2.06715 2.12557 2.09662 2.10529 2.08127 2.05658 2.09118 2.13542 2.07279 2.08260 2.12780 2.09859 2.08744 2.09716 2.07657 2.10593 2.10068 -0.00001 3.14159 3.14153 -0.00005 3.14158 -0.00002 0.00004 -3.14156 -3.14156 0.00002 0.00003 -3.14158 3.14159 0.00000 0.00000 -3.14158 3.14158 0.00000 -0.00003 3.14159 0.00001 3.14158 -3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002086 0.000669 0.009748 0.002325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.769055e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 6 6 7 8 8 9 5 7 4 5 6 8 7 10 9 9 11 12 1.8041 1.809 1.3945 1.4123 1.4053 1.4103 1.4091 1.0942 1.4121 1.4126 1.0943 1.0939 -DE/DX = 0.0|-DE/DX = 0.0021|-DE/DX = 0.0017|-DE/DX = -0.0019|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.0008|-DE/DX = -0.0019|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0006 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 5 1 1 4 4 4 7 2 2 6 5 5 9 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 4 8 8 7 10 10 6 9 9 9 11 11 8 12 12 119.8132 118.4812 121.7056 120.225 120.7456 119.0294 118.2357 119.5801 122.1842 118.97 119.5675 121.4625 120.4289 119.5339 120.0372 119.1379 120.6583 120.2038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0011|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0013|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 6 6 3 3 5 5 1 1 4 4 4 4 10 10 2 2 6 6 5 5 11 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 1 8 1 8 7 10 7 10 9 11 9 11 2 9 2 9 8 12 8 12 7 12 7 -0.0081 179.9936 179.9994 0.0012 180.009 0.0048 0.0015 -180.0027 -180.0001 0.0008 -0.0018 -180.001 179.9978 -0.0036 0.0021 -179.9993 180.0016 0.001 0.003 180.0024 -0.0002 180.0004 -180.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 161.96860319999996 AuxInfo=1/0/N:9,8,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFC3C3C3C3C3C3HHH/rB:;;s3;s1s4;s4;s2s6;s5;s7s8;s6;s8;s9;/rC:;;;;;;;;;;;; 0.000000 6.231963 0.000000 2.965664 5.061788 0.000000 2.707099 3.999835 1.340563 0.000000 1.721448 4.510526 2.377673 1.394976 0.000000 4.002839 2.703027 2.360659 1.394960 2.416121 0.000000 4.511259 1.720705 3.633758 2.416115 2.789821 1.394962 0.000000 2.700612 3.999702 3.644777 2.416056 1.394937 2.789729 2.415839 0.000000 3.998438 2.703033 4.130392 2.789899 2.416140 2.416039 1.394753 1.394861 0.000000 4.853134 2.866588 2.590069 2.146070 3.395493 1.086880 2.163547 3.876529 3.406437 0.000000 2.861761 4.849064 4.536049 3.406538 2.163499 3.876623 3.395287 1.086974 2.146048 4.963458 0.000000 4.847015 2.866302 5.217412 3.876886 3.395825 3.406477 2.163249 2.146408 1.087062 4.313855 2.455216 0.000000 2.8709865 0.6404498 0.5236383 -9.98140 -9.94042 -9.93908 -9.93506 -9.20540 -9.20475 -7.03088 -7.03045 -7.01723 -7.01659 -7.01653 -7.01580 -1.15962 -0.85921 -0.83715 -0.77933 -0.71806 -0.67629 -0.59964 -0.57180 -0.50841 -0.48364 -0.46979 -0.43738 -0.43102 -0.41738 -0.38268 -0.37391 -0.37096 -0.34465 -0.33879 -0.29011 -0.28903 -0.28635 -0.25364 -0.22672 -0.06762 -0.05850 -0.01147 0.01284 0.07732 0.09011 0.11226 0.13188 0.14508 0.17563 0.20387 0.21084 0.24537 0.27299 0.30536 0.31045 0.31957 0.32988 0.33850 0.35413 0.36642 0.36643 0.37634 0.39230 0.39577 0.41508 0.43749 0.47445 0.48784 0.50803 0.53492 0.59623 0.60705 0.63793 0.65899 0.68115 0.69214 0.70767 0.72712 0.78525 0.83228 0.89726 0.92409 0.92923 0.93351 0.95640 1.00356 1.03736 1.09017 1.14619 1.16974 1.24565 1.39441 1.92516 5.85300 5.85904 5.88122 5.88614 5.88877 5.89607 8.77630 8.88512 22.20498 22.47220 22.53179 22.59810 22.64082 22.75418 52.97093 217.68439 217.80601 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 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 -100.72435 -100.72394 -24.30597 -10.01740 -9.98291 -9.98140 -9.94042 -9.93908 -9.93506 -9.20540 -9.20475 -7.03088 -7.03045 -7.01723 -7.01659 -7.01653 -7.01580 -1.15962 -0.85921 -0.83715 -0.77933 -0.71806 -0.67629 -0.59964 -0.57180 -0.50841 -0.48364 -0.46979 -0.43738 -0.43102 -0.41738 -0.38268 -0.37391 -0.37096 -0.34465 -0.33879 -0.29011 -0.28903 -0.28635 -0.25364 -0.22672 -0.06762 -0.05850 -0.01147 0.01284 0.07732 0.09011 0.11226 0.13188 0.14508 0.17563 0.20387 0.21084 0.24537 0.27299 0.30536 0.31045 0.31957 0.32988 0.33850 0.35413 0.36642 0.36643 0.37634 0.39230 0.39577 0.41508 0.43749 0.47445 0.48784 0.50803 0.53492 0.59623 0.60705 0.63793 0.65899 0.68115 0.69214 0.70767 0.72712 0.78525 0.83228 0.89726 0.92409 0.92923 0.93351 0.95640 1.00356 1.03736 1.09017 1.14619 1.16974 1.24565 1.39441 1.92516 5.85300 5.85904 5.88122 5.88614 5.88877 5.89607 8.77630 8.88512 22.20498 22.47220 22.53179 22.59810 22.64082 22.75418 52.97093 217.68439 217.80601 -0.00016 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00234 -0.11681 0.00000 0.00157 0.00000 0.00000 0.00000 0.00005 0.00044 0.01369 0.02015 0.01824 -0.00200 0.01523 0.00101 -0.00741 -0.00673 -0.00146 0.00768 0.00000 0.00534 -0.00504 -0.00231 0.00000 0.00143 0.00000 0.00122 0.00022 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00868 0.00745 0.00001 -0.00260 -0.00052 -0.00210 -0.00194 -0.00065 0.00875 0.00354 0.00000 0.00297 0.00000 -0.00382 0.00000 0.00024 0.00238 0.00244 0.00176 0.00245 -0.00120 0.00000 -0.00057 -0.00848 0.00466 0.00000 0.00379 -0.01061 0.00208 -0.00103 -0.00078 0.00000 -0.00001 0.00000 0.00540 0.00052 -0.00097 -0.00102 0.00845 0.00001 -0.00063 0.00089 0.00134 0.00837 -0.00033 0.01300 0.00888 0.01665 -0.01480 0.00214 0.00536 -0.00040 0.00000 0.00000 0.00056 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0.13432 0.42025 0.00001 0.80864 0.53372 2.40255 -0.53182 -2.66900 0.49780 -0.00084 -0.00027 1.32593 -0.21822 -0.78869 -0.07895 -0.10887 -0.00034 -0.21760 0.46408 1.43686 -0.09168 -1.75258 -0.81696 -0.51252 -1.29240 -2.51090 1.92837 3.25978 -0.40519 0.00003 0.00005 0.07940 -0.08514 -0.04668 0.04295 -0.31555 -0.12894 -0.08638 0.03073 -0.17204 -0.03564 -0.00428 -0.08235 -0.04429 -0.06660 -0.02467 -0.00002 -0.00001 0.00001 -0.00019 -0.00047 0.00000 -0.00034 -0.00009 -0.00009 -0.00049 -0.00017 0.00009 0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00012 0.02466 -0.01334 -0.02401 0.06662 0.04116 -0.06834 -0.08575 0.01073 -0.04049 -0.16642 -0.00005 0.02025 0.00168 -0.04055 -0.00008 0.22441 0.00001 -0.01872 0.02308 -0.00002 -0.03274 0.00000 0.00001 0.00000 -0.00001 0.05455 -0.03599 0.00017 -0.06289 0.07130 -0.03377 -0.02065 -0.01224 -0.07498 -0.08922 0.00000 0.12583 0.00007 0.03768 0.00003 -0.01362 0.13805 0.01489 0.03061 0.04266 -0.03077 0.00004 -0.02342 -0.15646 0.00667 0.00001 -0.08265 0.05071 0.10203 -0.10755 0.01107 -0.00844 -0.00003 0.00001 -0.01115 -0.03070 -0.02256 -0.00906 -0.10312 0.00026 -0.23929 0.04086 0.20883 0.16716 0.08310 0.42966 -0.07295 0.08216 1.02163 0.49396 0.95513 -0.00631 0.00000 0.00000 0.00840 -0.01641 -0.00974 0.00144 0.03734 -0.02125 0.02458 0.01433 0.00364 -0.00226 -0.00179 -0.01539 -0.00080 0.00704 -0.00374 0.00014 0.00008 0.00040 -0.00110 0.00314 -0.00060 0.00195 -0.00071 0.00199 0.00377 0.00238 0.00006 -0.00050 0.00000 -0.00077 0.00000 -0.00022 -0.01199 -0.00110 0.01486 0.00232 -0.01112 -0.00825 0.00716 -0.00323 0.00110 -0.02753 -0.08125 -0.00003 0.01239 0.02961 -0.04912 -0.00006 0.17987 0.00001 0.00309 0.05061 -0.00006 -0.03590 0.00000 0.00001 0.00001 -0.00007 0.21787 -0.21122 0.00041 -0.12035 0.74592 0.12776 -0.40057 0.51629 -0.84958 -0.74481 -0.00010 1.09981 0.00082 0.07770 0.00096 -0.91200 2.73629 0.76155 -0.16510 -0.23006 -1.03827 0.00003 -0.36355 -0.47357 -0.87252 0.00006 -0.49951 1.14717 0.80344 -2.00689 2.76959 -0.49830 -0.00084 0.00017 0.62386 -0.63416 -1.14551 0.55279 0.16360 0.00012 0.05663 0.07556 -1.67002 -0.64950 -1.54360 -0.39992 -0.07429 -0.06773 -3.29966 -1.55813 -2.98858 -0.41777 0.00002 0.00000 0.07398 -0.01194 0.08842 -0.05941 -0.30895 0.08622 -0.07824 -0.14795 -0.08856 -0.00114 0.03666 0.06086 -0.03043 -0.06464 0.01609 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74382 1.22404 0.97446 1.00988 1.09076 0.92186 1.78307 1.80312 1.80246 0.22829 0.22674 0.22750 0.68040 0.93455 0.91818 0.51579 0.92141 0.95659 0.74382 1.22404 0.97437 1.00998 1.08918 0.92467 1.78326 1.80320 1.80240 0.22820 0.22679 0.22751 0.68351 0.93476 0.91736 0.52081 0.93487 0.95860 1.13094 0.86133 1.02678 0.90661 1.30865 1.23662 1.39442 0.41557 0.38039 0.49172 1.17437 0.81398 0.78108 0.20238 0.87378 0.80678 0.86090 -0.09326 -0.07057 0.17260 1.17429 0.81403 0.74633 0.63935 0.81394 0.94504 0.86880 -0.02057 0.13325 0.26922 1.17428 0.81412 0.74951 0.51546 0.90027 0.95236 0.80465 0.01206 0.15952 0.23576 1.17435 0.81403 0.75482 0.58434 0.80806 0.95876 0.83966 -0.07509 0.01108 0.25159 1.17436 0.81409 0.75643 0.49077 0.91650 0.94157 0.77262 -0.03495 0.11131 0.22067 1.17434 0.81411 0.75327 0.50254 0.92951 0.92472 0.78386 0.05844 0.03546 0.22292 0.50872 0.20812 0.51301 0.22166 0.51410 0.22325 0.9952 1.3325 0.0001 1.6631 -69.8317 -59.3605 -66.0105 -1.1952 -0.0005 -0.0012 -4.7641 5.7070 -0.9430 -1.1952 -0.0005 -0.0012 -14.8781 -4.4959 -0.0045 4.4357 -0.5511 -0.0003 -6.1929 -7.4970 -0.0017 0.0003 -1755.4801 -431.2880 -69.1883 67.7134 0.0096 60.5957 -0.0094 0.0150 -0.0006 -369.0001 -309.3438 -94.9906 -0.0021 0.0036 24.7225 0 0 0 0 0 0 0 0 0 0 0 0 161.96860319999996 AuxInfo=1/0/N:9,8,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFC3C3C3C3C3C3HHH/rB:;;s3;s1s4;s4;s2s6;s5;s7s8;s6;s8;s9;/rC:;;;;;;;;;;;; 0.000000 6.427612 0.000000 3.033979 5.183308 0.000000 2.795537 4.081726 1.394480 0.000000 1.804140 4.623568 2.428508 1.412345 0.000000 4.116479 2.779857 2.405950 1.405334 2.460883 0.000000 4.618604 1.809030 3.684827 2.415441 2.814539 1.409127 0.000000 2.800998 4.103223 3.708493 2.432480 1.410345 2.835556 2.435568 0.000000 4.117806 2.790611 4.205658 2.811205 2.450040 2.461028 1.412065 1.412636 0.000000 4.960773 2.942360 2.624823 2.165750 3.443859 1.094222 2.196708 3.929554 3.462156 0.000000 2.933766 4.967768 4.593820 3.424423 2.169784 3.929807 3.430287 1.094259 2.177262 5.023760 0.000000 4.979730 2.931558 5.299541 3.905095 3.440870 3.451247 2.183074 2.178743 1.093892 4.368926 2.510693 0.000000 2.7874472 0.6051985 0.4972399 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= 107 108 108 108 108 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 2346 NPrTT= 11521 LenC2= 2142 LenP2D= 7469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.61D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 107 107 107 107 107 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1249.67396591581 -1249.69100298771 -0.017037071900 -1249.78631429273 -0.095311305020 -1249.78727679371 -0.000962500981 -1249.81122560219 -0.023948808481 -1249.81152106189 -0.000295459699 -1249.81158657082 -0.000065508930 -1249.81159362941 -0.000007058587 -1249.81159420249 -0.000000573079 -1249.81165205731 -0.000057854819 -1249.81165218473 -0.000000127422 -1249.81165209195 0.000000092780 -1249.81165223207 -0.000000140119 -1249.81165223463 -0.000000002562 -1249.81165223487 -0.000000000237 -1249.81165223488 -0.000000000012 -1249.81165223487 0.000000000006 -1249.81165223 17 1.246337203799e+03 -4.060683511195e+03 1.013514382189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.91522285e-01 5.24230442e-01 2.42550563e-05 1 2 3 4 5 6 7 8 9 10 11 12 17 17 9 6 6 6 6 6 6 1 1 1 -0.042459637 0.006361831 -0.000002761 0.042691561 -0.007968827 -0.000000553 -0.027515244 -0.032929517 0.000008479 0.028103743 0.024312003 -0.000015963 0.015619733 0.000643204 0.000008947 0.003243699 -0.013307397 -0.000012655 -0.029942486 0.004282224 0.000017737 0.002100490 0.005302806 0.000001785 0.006813336 0.012371400 -0.000006803 0.001044873 -0.005087657 0.000001126 -0.003739046 0.003267575 0.000001954 0.004038978 0.002752355 -0.000001292 0.042691561 0.015461527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1249.82181423628 -1249.82213011486 -0.000315878572 -1249.82211360211 0.000016512750 -1249.82221195913 -0.000098357025 -1249.82221254423 -0.000000585104 -1249.82221319075 -0.000000646513 -1249.82227739562 -0.000064204877 -1249.82227751078 -0.000000115159 -1249.82227742802 0.000000082760 -1249.82227754393 -0.000000115911 -1249.82227754529 -0.000000001357 -1249.82227754578 -0.000000000484 -1249.82227754578 -0.000000000009 -1249.82227754579 -0.000000000010 -1249.82227755 14 1.245676597979e+03 -4.033934938939e+03 1.000561294821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 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 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 -100.726243 -100.724071 -24.300672 -10.025412 -9.995696 -9.994818 -9.952024 -9.950994 -9.947408 -9.205005 -9.203147 -7.031326 -7.029101 -7.016846 -7.016275 -7.015086 -7.014650 -1.133302 -0.846271 -0.815380 -0.771931 -0.720577 -0.682134 -0.597893 -0.571789 -0.502148 -0.476891 -0.467523 -0.429544 -0.423729 -0.416238 -0.376951 -0.374270 -0.366205 -0.338820 -0.334961 -0.289897 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104 105 106 107 108 109 110 111 112 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74384 1.22400 0.97481 1.01006 1.09368 0.92306 1.78142 1.80311 1.80266 0.22886 0.22699 0.22768 0.65334 0.93140 0.91838 0.54319 0.93668 0.96808 0.74384 1.22401 0.97466 1.01031 1.09033 0.92951 1.78203 1.80290 1.80253 0.22878 0.22712 0.22776 0.66152 0.92728 0.91595 0.55655 0.95085 0.97346 1.13099 0.86130 1.02862 0.91467 1.29626 1.22329 1.39572 0.42811 0.39606 0.50055 1.17448 0.81398 0.78018 0.27148 0.85620 0.78879 0.85197 -0.10436 -0.08587 0.18412 1.17441 0.81406 0.74122 0.67760 0.78077 0.92827 0.85523 -0.00894 0.09906 0.26534 1.17432 0.81414 0.75099 0.52988 0.88932 0.95138 0.79891 0.02107 0.15167 0.23425 1.17449 0.81404 0.75238 0.62199 0.76809 0.94375 0.82699 -0.05718 -0.02872 0.25133 1.17440 0.81412 0.75719 0.50799 0.90531 0.93855 0.76685 -0.03907 0.11394 0.22592 1.17437 0.81414 0.75389 0.52003 0.91938 0.91863 0.77970 0.06615 0.03995 0.22662 0.50334 0.20952 0.50895 0.22677 0.50937 0.22670 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F C C C C C C H H H 0.008745 -0.029393 -0.175561 0.469017 -0.327022 -0.315922 -0.067168 -0.165180 -0.212865 0.287137 0.264280 0.263932 0.00000 4.17861249e-01 6.10277914e-01 -6.46920398e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0621 1.5512 -0.0002 1.8799 -70.9897 -59.2572 -66.5006 -1.3948 0.0002 -0.0001 -5.4072 6.3253 -0.9181 -1.3948 0.0002 -0.0001 -16.6656 -3.1675 0.0012 5.6254 0.6255 -0.0004 -6.1159 -7.3451 -0.0009 -0.0008 -1858.1947 -441.4242 -70.0560 72.9651 -0.0030 65.2074 0.0093 -0.0041 0.0117 -387.8744 -328.0914 -97.6700 0.0035 -0.0005 26.7610 0 -1249.8222775 7.442E-9 0.001438 -4.020138,4.7026905,-0.6825525,-1.036983,0.0001337,-0.0000891 C01 [X(C6H3Cl2F1)] 0.4178612 0.6102779 -0.0000647 @ 0.000031884 0.000055410 0.000001038 0.002062801 -0.000311860 -0.000000248 -0.001083313 -0.001321172 -0.000005600 0.000017033 0.003684962 0.000009451 0.002307871 -0.001482987 -0.000004140 0.001821675 -0.001547097 0.000004121 -0.005260396 0.001730990 -0.000005962 -0.001722415 0.000281991 -0.000000297 0.002099788 -0.000963895 0.000001643 -0.000155168 0.000816070 -0.000000301 0.000167768 -0.000385480 -0.000000388 -0.000287530 -0.000556934 0.000000685 161.96860319999996 AuxInfo=1/0/N:9,8,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFC3C3C3C3C3C3HHH/rB:;;s3;s1s4;s4;s2s6;s5;s7s8;s6;s8;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000136173 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H3Cl2F)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.96860319999996 0 1 AuxInfo=1/0/N:9,8,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFC3C3C3C3C3C3HHH/rB:;;s3;s1s4;s4;s2s6;s5;s7s8;s6;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20814.inp" -scrdir="/scratch/" chk=000136173-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 000136173 1 2 3 4 5 6 7 8 9 10 11 12 35 35 19 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 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 (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| 0.005221 0.001423 0.012369 0.003448 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.576308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 537.8747649343 112 252 112 41 41 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 161.96860319999996 AuxInfo=1/0/N:9,8,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFC3C3C3C3C3C3HHH/rB:;;s3;s1s4;s4;s2s6;s5;s7s8;s6;s8;s9;/rC:;;;;;;;;;;;; 0.000000 6.427612 0.000000 3.033979 5.183308 0.000000 2.795537 4.081726 1.394480 0.000000 1.804141 4.623568 2.428508 1.412345 0.000000 4.116479 2.779857 2.405950 1.405334 2.460883 0.000000 4.618604 1.809030 3.684827 2.415441 2.814538 1.409127 0.000000 2.800998 4.103222 3.708494 2.432481 1.410346 2.835557 2.435568 0.000000 4.117805 2.790611 4.205658 2.811205 2.450040 2.461028 1.412064 1.412636 0.000000 4.960773 2.942360 2.624823 2.165750 3.443859 1.094222 2.196708 3.929554 3.462156 0.000000 2.933766 4.967769 4.593821 3.424423 2.169784 3.929808 3.430287 1.094259 2.177262 5.023761 0.000000 4.979729 2.931558 5.299540 3.905095 3.440869 3.451247 2.183073 2.178742 1.093892 4.368926 2.510693 0.000000 C6H3Cl2F C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 161.96860319999996 AuxInfo=1/0/N:9,8,6,7,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFC3C3C3C3C3C3HHH/rB:;;s3;s1s4;s4;s2s6;s5;s7s8;s6;s8;s9;/rC:;;;;;;;;;;;; 2.7874469 0.6051985 0.4972399 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= 2346 NPrTT= 11521 LenC2= 2142 LenP2D= 7469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.61D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 107 107 107 107 107 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1249.69972355697 -1249.70796814519 -0.008244588221 -1249.79594252010 -0.087974374910 -1249.79575091407 0.000191606032 -1249.82181370918 -0.026062795111 -1249.82210606601 -0.000292356829 -1249.82220918134 -0.000103115333 -1249.82221684006 -0.000007658725 -1249.82221765610 -0.000000816035 -1249.82228049364 -0.000062837540 -1249.82228064352 -0.000000149878 -1249.82228058381 0.000000059703 -1249.82228070687 -0.000000123060 -1249.82228071061 -0.000000003732 -1249.82228071120 -0.000000000589 -1249.82228071119 0.000000000001 -1249.82228071122 -0.000000000025 -1249.82228071 17 1.245676822230e+03 -4.033935787262e+03 1.000561919386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21018680. IVT= 57730 IEndB= 57730 NGot= 939524096 MDV= 919441411 LenX= 919441411 LenY= 919428426 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= 6328 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20993176. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.46D-15 2.56D-09 XBig12= 2.65D+02 9.20D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.46D-15 2.56D-09 XBig12= 4.01D+01 1.36D+00. 36 vectors produced by pass 2 Test12= 7.46D-15 2.56D-09 XBig12= 5.14D-01 1.90D-01. 36 vectors produced by pass 3 Test12= 7.46D-15 2.56D-09 XBig12= 1.43D-03 5.56D-03. 33 vectors produced by pass 4 Test12= 7.46D-15 2.56D-09 XBig12= 3.62D-07 7.87D-05. 9 vectors produced by pass 5 Test12= 7.46D-15 2.56D-09 XBig12= 2.89D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 7.46D-15 2.56D-09 XBig12= 9.81D-15 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 188 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.046 1.942 77.703 -0.001 -0.002 30.514 247.974 -0.658 160.432 -0.001 -0.004 41.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT226.200S 2017-07-10T21:12:15.000+02:00 -100.72623 -100.72405 -24.30067 -10.02541 -9.99569 -9.99481 -9.95202 -9.95099 -9.94740 -9.20499 -9.20313 -7.03131 -7.02908 -7.01683 -7.01626 -7.01507 -7.01463 -1.13330 -0.84627 -0.81537 -0.77193 -0.72057 -0.68213 -0.59789 -0.57178 -0.50215 -0.47689 -0.46752 -0.42954 -0.42372 -0.41623 -0.37694 -0.37427 -0.36620 -0.33881 -0.33496 -0.28989 -0.28875 -0.28706 -0.25896 -0.23461 -0.07646 -0.06933 -0.04709 -0.02861 0.05988 0.06355 0.10475 0.12341 0.13507 0.16621 0.19413 0.20080 0.24360 0.26485 0.30380 0.30639 0.31687 0.31829 0.32576 0.34527 0.36094 0.36387 0.36841 0.38187 0.38794 0.41330 0.43300 0.46833 0.48532 0.50128 0.52976 0.57659 0.58969 0.61997 0.65880 0.67824 0.69496 0.70669 0.72309 0.77694 0.82225 0.88819 0.91405 0.92065 0.92934 0.94654 0.99837 1.02318 1.06503 1.14305 1.16094 1.23630 1.37743 1.90855 5.85311 5.85772 5.87890 5.88446 5.88984 5.89242 8.73965 8.83107 22.19508 22.45818 22.52013 22.58072 22.62124 22.72648 52.96528 217.63736 217.73714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F C C C C C C H H H 0.008810 -0.029322 -0.175566 0.468964 -0.327173 -0.315823 -0.067280 -0.165052 -0.212863 0.287113 0.264258 0.263934 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl F C C C C C C 0.008810 -0.029322 -0.175566 0.468964 -0.327173 -0.028710 -0.067280 0.099206 0.051071 0.00000 3.60101725e-01 -6.46096437e-01 6.46956478e-05 1.30046432e+02 1.94197388e+00 7.77033658e+01 -5.68387383e-04 -1.92159744e-03 3.05136643e+01 -4.3620 -0.0041 -0.0035 -0.0034 9.3765 17.2426 92.8670 191.6502 202.1447 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 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 92.8557 191.6460 202.1201 230.8141 293.5393 311.5737 422.8545 441.5465 523.3558 552.8192 567.7021 681.1514 686.1071 805.8890 857.9211 859.5971 940.1718 1025.8149 1073.0826 1136.5871 1211.5832 1239.1505 1362.5693 1390.8334 1455.2791 1578.9712 1586.5418 3159.1887 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