Gaussian 09 GINC-KIMIK2033 CBGUSER 000102857 EM64L-G09RevD.01 30-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 184.48329999999999 0 1 AuxInfo=1/0/N:7,8,6,1,2,3,5,4/E:(4,5,6)/CRV:2.2,7.1/rA:12ClClClSiN1CCC2HHHH/rB:;;s1s2s3;;s4;s6;s5s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20542.inp" -scrdir="/scratch/" chk=000102857.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 000102857 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 28 14 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 6 6 7 7 7 4 4 4 6 8 7 8 9 10 11 12 2.0169 2.0168 2.0167 1.891 1.1609 1.5323 1.4774 1.0975 1.0956 1.0966 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 3 4 4 4 7 7 8 6 6 6 10 10 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 2 3 6 3 6 6 7 8 9 8 9 9 10 11 12 11 12 12 108.5853 108.5929 110.333 108.5946 110.3411 110.3392 113.7694 111.0792 106.7328 109.6859 107.4028 107.9007 111.6581 110.6623 111.9745 107.3502 107.7958 107.1694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 5 5 8 8 6 6 1 1 -1 -2 180.4204 estimate D2E/DX2|estimate D2E/DX2 179.6421 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 4 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 7 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 -175.6493 60.001 -57.3769 -55.6572 179.9931 62.6152 64.3504 -59.9993 -177.3772 58.6917 178.2082 -62.2948 -176.2115 -56.6951 62.8019 -59.1951 60.3214 179.8184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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= 2628 NPrTT= 11804 LenC2= 2351 LenP2D= 7267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.15D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00348 0.04585 0.04907 0.05503 0.05720 0.07283 0.08124 0.08751 0.08930 0.09510 0.14877 0.16014 0.16146 0.16388 0.17579 0.19818 0.22628 0.22855 0.24003 0.25016 0.29321 0.32220 0.32726 0.33957 0.34057 0.34136 0.34811 0.37464 1.20926 RFO step: Lambda=-1.22263178D-07. 1 2 3 0.00242480 0.00000223 0.00000000 0.00000201 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 4.08877 4.10994 4.09219 3.63957 2.25593 2.94579 2.77533 2.09582 2.08548 2.08412 2.08396 1.90624 1.91689 1.93434 1.90712 1.87170 1.92678 1.94245 1.93687 1.83126 1.95392 1.90931 1.88494 1.92820 1.91000 1.94221 1.89177 1.89999 1.89059 3.16301 3.14556 -3.12741 0.96736 -1.06421 -1.04814 3.04663 1.01505 1.02792 -1.16049 3.09112 1.00530 3.08691 -1.10742 -3.09900 -1.01740 1.07146 -1.01026 1.07135 -3.12298 0.00000 -0.00010 0.00005 0.00003 -0.00009 -0.00001 0.00003 -0.00004 -0.00004 -0.00004 -0.00005 0.00005 0.00008 -0.00008 0.00005 -0.00004 -0.00006 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00007 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 -0.00014 0.00000 0.00007 0.00016 0.00007 0.00013 0.00006 -0.00001 -0.00005 -0.00009 -0.00008 0.00026 0.00014 0.00009 0.00026 -0.00053 -0.00024 -0.00003 0.00021 -0.00014 -0.00001 0.00002 -0.00006 -0.00008 -0.00007 -0.00013 0.00004 0.00009 0.00016 0.00025 0.00133 -0.00242 -0.00254 -0.00249 -0.00237 -0.00249 -0.00245 -0.00250 -0.00262 -0.00258 -0.00064 -0.00069 -0.00061 -0.00040 -0.00044 -0.00036 -0.00047 -0.00051 -0.00044 -0.00004 -0.00031 0.00008 0.00005 -0.00011 -0.00011 -0.00001 -0.00007 -0.00002 -0.00002 -0.00005 0.00006 0.00012 -0.00021 0.00007 0.00004 -0.00007 0.00013 -0.00003 -0.00007 -0.00009 -0.00006 0.00012 0.00012 0.00001 -0.00006 -0.00004 -0.00001 -0.00002 0.00012 -0.00033 -0.00073 -0.00069 -0.00078 -0.00075 -0.00071 -0.00080 -0.00068 -0.00064 -0.00073 -0.00029 -0.00026 -0.00031 -0.00030 -0.00027 -0.00032 -0.00024 -0.00021 -0.00026 -0.00018 -0.00031 0.00014 0.00022 -0.00004 0.00002 0.00005 -0.00008 -0.00008 -0.00011 -0.00014 0.00032 0.00026 -0.00012 0.00033 -0.00048 -0.00031 0.00010 0.00018 -0.00021 -0.00009 -0.00004 0.00006 0.00004 -0.00006 -0.00019 0.00000 0.00008 0.00015 0.00038 0.00099 -0.00315 -0.00323 -0.00327 -0.00312 -0.00321 -0.00325 -0.00318 -0.00327 -0.00331 -0.00093 -0.00094 -0.00092 -0.00069 -0.00071 -0.00069 -0.00071 -0.00072 -0.00070 4.08860 4.10963 4.09233 3.63978 2.25589 2.94581 2.77538 2.09574 2.08540 2.08401 2.08383 1.90656 1.91715 1.93422 1.90745 1.87122 1.92647 1.94255 1.93704 1.83104 1.95382 1.90927 1.88500 1.92823 1.90994 1.94202 1.89177 1.90007 1.89074 3.16339 3.14656 -3.13055 0.96413 -1.06748 -1.05126 3.04343 1.01181 1.02474 -1.16376 3.08781 1.00437 3.08597 -1.10835 -3.09970 -1.01810 1.07077 -1.01096 1.07063 -3.12368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000035 0.007428 0.002425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.079796e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 6 6 7 7 7 4 4 4 6 8 7 8 9 10 11 12 2.1637 2.1749 2.1655 1.926 1.1938 1.5588 1.4686 1.1091 1.1036 1.1029 1.1028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 2 2 3 4 4 4 7 7 8 6 6 6 10 10 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 2 3 6 3 6 6 7 8 9 8 9 9 10 11 12 11 12 12 109.2196 109.8298 110.8295 109.2699 107.2404 110.3965 111.294 110.9742 104.9232 111.9513 109.3956 107.9992 110.4775 109.4352 111.2805 108.3902 108.8615 108.3229 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 5 8 6 1 -1 181.2272 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 9 9 4 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 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 -179.1873 55.4259 -60.975 -60.0541 174.5591 58.1582 58.8957 -66.4911 177.108 57.5997 176.8669 -63.4506 -177.5598 -58.2926 61.3899 -57.8835 61.3837 -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 0 184.48329999999999 AuxInfo=1/0/N:7,8,6,1,2,3,5,4/E:(4,5,6)/CRV:2.2,7.1/rA:12ClClClSiN1CCC2HHHH/rB:;;s1s2s3;;s4;s6;s5s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 3.275383 0.000000 3.275434 3.275431 0.000000 2.016862 2.016816 2.016688 0.000000 4.191924 5.614426 4.192963 3.763310 0.000000 3.208405 3.208525 3.208381 1.890958 2.638291 0.000000 4.596987 3.585011 3.680711 2.873941 3.466535 1.532333 0.000000 3.553002 4.521670 3.553029 2.787093 1.160942 1.477377 2.460873 0.000000 3.315574 3.362843 4.136018 2.444405 3.151598 1.097462 2.135042 2.093747 0.000000 4.884346 3.108862 4.041382 3.079617 4.496795 2.188048 1.095592 3.424106 2.484186 0.000000 5.381598 4.576131 4.670783 3.845431 3.503152 2.176335 1.096599 2.694811 2.477246 1.766184 0.000000 4.959915 3.940927 3.259704 3.115935 3.592824 2.192849 1.096736 2.762543 3.068962 1.771332 1.765055 0.000000 1.1476331 0.8231889 0.7309101 -9.98213 -9.96770 -9.93256 -9.22497 -9.22026 -9.22003 -7.04773 -7.04309 -7.04288 -7.03766 -7.03761 -7.03296 -7.03284 -7.03273 -7.03259 -5.21615 -3.62784 -3.62768 -3.62289 -0.87212 -0.85242 -0.80354 -0.80054 -0.76633 -0.63519 -0.53144 -0.49729 -0.45188 -0.42976 -0.41472 -0.40564 -0.37561 -0.36878 -0.34087 -0.33942 -0.33799 -0.31987 -0.31775 -0.31702 -0.31583 -0.30627 -0.30086 -0.06385 -0.03701 -0.02443 -0.01778 0.00820 0.02744 0.08633 0.09566 0.10891 0.13953 0.14887 0.15915 0.19115 0.19917 0.24502 0.27708 0.28604 0.30563 0.31180 0.32586 0.33026 0.37357 0.38801 0.43551 0.45191 0.47916 0.55671 0.55948 0.57301 0.61123 0.61512 0.67280 0.68025 0.69619 0.71618 0.71752 0.72577 0.73432 0.79727 0.82481 0.88798 0.90526 0.97201 0.99700 1.06358 1.07175 1.12493 1.23113 1.30054 4.67540 4.69122 4.76175 5.32290 5.83043 5.83642 5.86977 5.87187 5.87307 5.88614 5.90275 5.93332 5.93647 8.66665 8.68723 8.75989 22.43845 22.56445 22.61159 31.47486 142.69655 217.53899 217.56035 217.66165 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 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 -100.74252 -100.73785 -100.73764 -65.58987 -14.03093 -9.98213 -9.96770 -9.93256 -9.22497 -9.22026 -9.22003 -7.04773 -7.04309 -7.04288 -7.03766 -7.03761 -7.03296 -7.03284 -7.03273 -7.03259 -5.21615 -3.62784 -3.62768 -3.62289 -0.87212 -0.85242 -0.80354 -0.80054 -0.76633 -0.63519 -0.53144 -0.49729 -0.45188 -0.42976 -0.41472 -0.40564 -0.37561 -0.36878 -0.34087 -0.33942 -0.33799 -0.31987 -0.31775 -0.31702 -0.31583 -0.30627 -0.30086 -0.06385 -0.03701 -0.02443 -0.01778 0.00820 0.02744 0.08633 0.09566 0.10891 0.13953 0.14887 0.15915 0.19115 0.19917 0.24502 0.27708 0.28604 0.30563 0.31180 0.32586 0.33026 0.37357 0.38801 0.43551 0.45191 0.47916 0.55671 0.55948 0.57301 0.61123 0.61512 0.67280 0.68025 0.69619 0.71618 0.71752 0.72577 0.73432 0.79727 0.82481 0.88798 0.90526 0.97201 0.99700 1.06358 1.07175 1.12493 1.23113 1.30054 4.67540 4.69122 4.76175 5.32290 5.83043 5.83642 5.86977 5.87187 5.87307 5.88614 5.90275 5.93332 5.93647 8.66665 8.68723 8.75989 22.43845 22.56445 22.61159 31.47486 142.69655 217.53899 217.56035 217.66165 0.00001 0.00017 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00314 -0.11678 0.00000 -0.00001 0.00161 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00001 -0.00002 0.00003 -0.00002 0.00314 0.01663 -0.01478 0.02560 -0.00383 0.00362 -0.00914 0.00386 -0.00678 0.00484 0.00039 0.00591 0.00130 0.00051 -0.00074 0.00039 -0.00042 -0.00011 0.00014 -0.00001 0.00009 0.00013 0.00014 -0.00525 0.00705 -0.00009 -0.00598 -0.00226 -0.00003 -0.00187 -0.00062 0.00292 -0.00075 0.00215 0.00260 -0.00197 -0.00486 -0.00175 -0.00265 0.00189 -0.00039 0.00157 -0.00189 0.00358 -0.00155 -0.00005 0.00007 0.00263 0.00355 -0.00492 0.01493 0.00728 -0.00034 -0.00156 0.00191 -0.00154 0.00154 -0.00032 0.00257 0.00286 -0.00174 -0.01632 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-0.22573 0.00190 0.01551 -0.04672 -0.03057 0.01490 0.02832 -0.00339 -0.00582 -0.04851 0.00698 -0.01487 -0.00083 -0.00006 0.01403 -0.01070 0.04273 -0.08020 0.01871 -0.02300 0.15382 -0.01205 -0.01591 -0.02602 0.08277 0.01716 -0.08118 0.01082 -0.03762 0.03588 -0.00980 -0.02736 0.01068 -0.08257 0.02348 0.07372 0.03039 0.02081 -0.04021 -0.02945 0.00059 0.00910 -0.07559 -0.07949 -0.00534 -0.12913 -0.07662 0.07712 -0.08332 0.09754 0.04366 0.42258 0.23259 0.04561 0.81474 0.77468 0.76641 0.37250 -0.01022 -0.01750 0.01310 0.02263 0.04163 -0.00384 -0.02260 0.01144 -0.00690 -0.00066 0.00153 0.00961 -0.00267 0.01528 0.00248 0.01581 -0.00552 0.02065 0.01201 -0.00278 0.00172 0.00595 0.00067 0.00257 -0.00089 0.00001 0.00000 -0.00002 -0.00003 0.00028 0.00015 0.00023 0.00364 0.00026 0.00008 -0.00057 -0.00025 0.00005 0.00007 -0.00023 -0.00043 0.00083 -0.00017 0.00043 -0.00024 -0.00020 0.00062 -0.00161 0.00002 -0.00192 -0.00086 -0.00074 -0.00461 0.00313 0.01814 -0.00165 -0.03291 -0.01866 -0.03502 -0.04453 0.01028 0.08082 -0.16413 -0.01749 0.01197 0.01431 -0.03026 0.04340 0.01874 0.00896 0.01202 -0.03503 -0.01079 -0.10955 0.21199 -0.07371 -0.00174 -0.23241 0.55195 -0.61376 -0.53443 -0.80949 1.84202 -0.26440 -1.02390 0.06961 0.28885 0.09115 -0.49824 -0.35546 -0.01948 -0.26898 -0.00854 -0.49214 0.03061 -0.81189 -0.61590 0.22228 -0.07385 0.10270 -0.12465 -0.26335 0.32717 -0.14661 0.05324 0.21952 -0.13063 -0.16766 -0.19298 -0.31074 -0.54690 0.10516 0.35503 -1.51857 -0.51603 0.08094 -1.36363 -1.76947 -0.59490 -0.24969 -0.25677 0.07090 -0.06196 -0.01638 0.00998 0.00400 0.11005 -0.04435 0.01246 -0.02690 -0.00398 -0.00071 -0.01206 -0.03262 -0.00673 0.03576 0.00512 -0.07188 -0.13100 0.05346 -0.02115 0.00472 -0.00033 0.00891 0.00141 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74383 1.22402 0.97430 1.01139 1.07506 0.96151 1.80069 1.79045 1.79807 0.22705 0.22756 0.22712 0.90100 0.77482 0.86951 0.93995 0.75246 0.88116 0.74383 1.22403 0.97428 1.01140 1.07367 0.96372 1.79280 1.79664 1.79985 0.22750 0.22732 0.22704 0.80289 0.85050 0.89142 0.81150 0.86096 0.91417 0.74383 1.22402 0.97425 1.01150 1.07451 0.96129 1.80076 1.80039 1.78810 0.22705 0.22698 0.22771 0.90186 0.89836 0.74550 0.93985 0.92405 0.70953 0.74964 1.22044 0.89609 1.08273 0.91663 0.25107 1.97754 1.97527 1.97494 0.00668 0.00683 0.00691 0.50101 0.48594 0.48079 0.26933 0.21252 0.21245 1.16039 0.82961 0.95300 0.73211 0.99119 0.90175 0.83962 0.16220 0.18608 0.20123 1.17420 0.81423 0.70241 0.72498 0.86961 0.88017 0.94446 0.13216 0.08735 0.24547 1.17420 0.81437 0.72419 0.69587 0.94788 0.83788 0.93811 0.21434 0.10140 0.19618 1.17459 0.81377 0.77790 0.30281 0.88872 0.84653 0.80601 0.13262 0.18158 0.18947 0.50305 0.17257 0.51047 0.24664 0.51036 0.23443 0.50936 0.24271 -0.9878 3.2779 1.3497 3.6799 -87.6972 -75.5611 -75.5327 5.4240 1.5967 0.4538 -8.1002 4.0359 4.0643 5.4240 1.5967 0.4538 98.9091 34.0887 16.5757 42.3157 19.6588 5.3580 44.6377 10.8148 2.9699 -0.6348 -1377.0856 -703.1651 -483.7743 22.9039 19.2305 -17.7027 8.7604 4.4032 6.9685 -339.8696 -295.8766 -200.2516 1.6775 4.8563 -7.6020 0 0 0 0 0 0 0 0 0 0 0 0 184.48329999999999 AuxInfo=1/0/N:7,8,6,1,2,3,5,4/E:(4,5,6)/CRV:2.2,7.1/rA:12ClClClSiN1CCC2HHHH/rB:;;s1s2s3;;s4;s6;s5s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 3.536925 0.000000 3.542565 3.539500 0.000000 2.163686 2.174885 2.165494 0.000000 4.248076 5.767364 4.419082 3.813117 0.000000 3.369650 3.304914 3.362415 1.925975 2.662276 0.000000 4.765502 3.640174 3.704730 2.884435 3.542328 1.558844 0.000000 3.632892 4.631777 3.749752 2.809138 1.193789 1.468643 2.509688 0.000000 3.467161 3.357388 4.290908 2.457549 3.186906 1.109060 2.192778 2.096078 0.000000 5.032222 3.071527 3.998605 3.048513 4.565053 2.202630 1.103588 3.458040 2.522751 0.000000 5.555097 4.597744 4.717930 3.862741 3.591645 2.188702 1.102869 2.751856 2.529197 1.789467 0.000000 5.087826 4.056069 3.216670 3.113740 3.655631 2.212228 1.102787 2.803823 3.117154 1.794694 1.788060 0.000000 1.0069190 0.7662404 0.6830838 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= 116 116 116 116 116 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 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 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 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 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= 2628 NPrTT= 11804 LenC2= 2332 LenP2D= 7167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.53D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 114 114 114 115 115 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1840.38552304074 -1840.39925056920 -0.013727528460 -1840.44485128076 -0.045600711562 -1840.35102158578 0.093829694980 -1840.55544668168 -0.204425095900 -1840.55866484727 -0.003218165594 -1840.55879280806 -0.000127960785 -1840.55880259256 -0.000009784503 -1840.55883174819 -0.000029155631 -1840.55883149887 0.000000249316 -1840.55883165992 -0.000000161042 -1840.55883198628 -0.000000326364 -1840.55883199520 -0.000000008916 -1840.55883199538 -0.000000000187 -1840.55883199540 -0.000000000021 -1840.55883199541 -0.000000000001 -1840.55883200 16 1.835680348397e+03 -5.771535761954e+03 1.392152074794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.88612033e-01 1.28962079e+00 5.31006767e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 14 7 6 6 6 1 1 1 1 -0.003584704 -0.051985682 0.027813147 -0.044456444 0.036788831 0.016822975 0.001654846 -0.006252116 -0.059181311 0.039133316 0.016558316 0.010898694 0.058008453 -0.039574551 -0.018108697 0.012969134 -0.004129453 0.000105879 -0.000190373 0.010759382 -0.006862087 -0.061747506 0.038338129 0.021184732 -0.000583335 -0.002831030 0.007607527 -0.004946358 0.002424975 0.002172488 0.003829608 0.000544260 0.002282869 -0.000086636 -0.000641061 -0.004736216 0.061747506 0.025848517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1840.58498307919 -1840.58514531458 -0.000162235384 -1840.58514591457 -0.000000599998 -1840.58514648006 -0.000000565488 -1840.58524924218 -0.000102762115 -1840.58524867840 0.000000563777 -1840.58524913174 -0.000000453341 -1840.58524952434 -0.000000392602 -1840.58524953974 -0.000000015393 -1840.58524954017 -0.000000000436 -1840.58524954017 0.000000000002 -1840.58524954018 -0.000000000013 -1840.58524954 12 1.834775028085e+03 -5.708094354842e+03 1.361049169425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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= 7260 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 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 -100.739337 -100.738980 -100.738455 -65.606430 -14.041919 -9.996473 -9.977848 -9.941600 -9.218502 -9.218104 -9.217569 -7.042177 -7.041903 -7.041405 -7.031434 -7.031401 -7.031001 -7.030904 -7.030476 -7.030312 -5.223180 -3.635140 -3.635037 -3.631202 -0.864318 -0.815584 -0.782210 -0.781903 -0.766100 -0.641490 -0.534668 -0.498280 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-0.08237 -0.04183 0.38217 -0.40651 0.06191 0.20904 -1.46508 -0.59763 0.33347 -1.16024 -1.86410 -0.64246 -0.28873 -0.23728 0.07575 -0.05707 -0.01181 0.01772 0.01722 -0.09977 -0.04997 -0.00100 0.02691 -0.02233 -0.01774 -0.02071 -0.01451 -0.00885 0.05439 -0.00860 -0.06918 -0.13715 0.03574 -0.01920 0.00616 -0.00034 0.01170 -0.00135 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74386 1.22398 0.97467 1.01171 1.08164 0.95923 1.80089 1.78822 1.79793 0.22762 0.22850 0.22774 0.89683 0.73545 0.86014 0.96561 0.77258 0.91117 0.74385 1.22399 0.97457 1.01186 1.07888 0.96017 1.79272 1.79537 1.79908 0.22827 0.22811 0.22776 0.79164 0.82548 0.87375 0.85452 0.88149 0.93395 0.74386 1.22399 0.97460 1.01187 1.08048 0.95945 1.80088 1.80069 1.78550 0.22764 0.22752 0.22875 0.89658 0.89557 0.70015 0.96582 0.95329 0.73429 0.74972 1.22032 0.89839 1.08218 0.89847 0.37783 1.97445 1.97165 1.97125 0.00924 0.00964 0.00978 0.44484 0.42181 0.41548 0.25670 0.22280 0.22413 1.16048 0.82957 0.95940 0.75552 0.97342 0.89270 0.82864 0.17024 0.19422 0.21207 1.17426 0.81423 0.70378 0.74119 0.85387 0.87246 0.93946 0.13197 0.10274 0.24906 1.17425 0.81437 0.72488 0.70572 0.94690 0.82390 0.93210 0.21203 0.10333 0.18688 1.17462 0.81382 0.78218 0.30716 0.87947 0.84077 0.79422 0.12080 0.18067 0.19577 0.49727 0.17504 0.50641 0.24956 0.50718 0.23842 0.50598 0.24420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Si N C C C H H H H -0.207761 -0.225452 -0.210948 0.841335 0.023732 -0.583008 -0.624351 -0.089492 0.327691 0.244028 0.254398 0.249828 0.00000 -1.96248913e-01 1.32393635e+00 4.94666834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4988 3.3651 1.2573 3.6268 -88.9291 -76.2322 -76.2831 5.7838 1.3297 0.5225 -8.4476 4.2493 4.1984 5.7838 1.3297 0.5225 102.6443 35.5486 15.3590 43.7449 19.6383 2.9342 46.4301 10.6362 2.1274 0.0254 -1429.7610 -772.5486 -551.6342 36.7429 17.2100 -6.1852 13.6068 4.6826 12.0157 -360.2441 -316.1452 -223.6560 4.8048 4.5847 -3.6199 0 -1840.5852495 4.267E-9 5.022E-5 -6.2806042,3.1592191,3.1213851,4.300146,0.988631,0.388455 C01 [X(C3H4Cl3N1Si1)] -0.1962489 1.3239364 0.4946668 @ 0.000010247 0.000011522 0.000015852 0.000089161 -0.000025198 -0.000023404 0.000021847 0.000023363 -0.000055605 -0.000180950 0.000025239 0.000053706 -0.000081374 0.000044426 -0.000005611 0.000006817 0.000036978 -0.000003506 0.000032776 0.000040793 -0.000014212 0.000083524 -0.000100305 0.000047229 -0.000012847 0.000004406 -0.000039177 0.000046816 -0.000014332 -0.000015799 -0.000024925 -0.000027450 -0.000007236 0.000008909 -0.000019440 0.000047762 184.48329999999999 AuxInfo=1/0/N:7,8,6,1,2,3,5,4/E:(4,5,6)/CRV:2.2,7.1/rA:12ClClClSiN1CCC2HHHH/rB:;;s1s2s3;;s4;s6;s5s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000102857 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H4Cl3NSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.48329999999999 0 1 AuxInfo=1/0/N:7,8,6,1,2,3,5,4/E:(4,5,6)/CRV:2.2,7.1/rA:12ClClClSiN1CCC2HHHH/rB:;;s1s2s3;;s4;s6;s5s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21084.inp" -scrdir="/scratch/" chk=000102857-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 000102857 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 28 14 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 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 (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| 0.000267 0.000064 0.008372 0.004123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.270428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.6849707740 120 256 120 47 47 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 0 184.48329999999999 AuxInfo=1/0/N:7,8,6,1,2,3,5,4/E:(4,5,6)/CRV:2.2,7.1/rA:12ClClClSiN1CCC2HHHH/rB:;;s1s2s3;;s4;s6;s5s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 3.536924 0.000000 3.542564 3.539500 0.000000 2.163685 2.174885 2.165494 0.000000 4.248076 5.767364 4.419081 3.813117 0.000000 3.369650 3.304913 3.362415 1.925976 2.662276 0.000000 4.765502 3.640173 3.704730 2.884436 3.542328 1.558844 0.000000 3.632892 4.631776 3.749751 2.809138 1.193789 1.468643 2.509688 0.000000 3.467161 3.357388 4.290908 2.457550 3.186906 1.109060 2.192779 2.096078 0.000000 5.032223 3.071527 3.998605 3.048514 4.565053 2.202629 1.103587 3.458039 2.522752 0.000000 5.555097 4.597744 4.717930 3.862742 3.591644 2.188701 1.102870 2.751856 2.529198 1.789467 0.000000 5.087826 4.056069 3.216670 3.113740 3.655630 2.212228 1.102786 2.803822 3.117155 1.794693 1.788059 0.000000 C3H4Cl3NSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 184.48329999999999 AuxInfo=1/0/N:7,8,6,1,2,3,5,4/E:(4,5,6)/CRV:2.2,7.1/rA:12ClClClSiN1CCC2HHHH/rB:;;s1s2s3;;s4;s6;s5s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; 1.0069192 0.7662406 0.6830840 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= 2628 NPrTT= 11804 LenC2= 2332 LenP2D= 7167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.53D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1840.40751949074 -1840.32066008019 0.086859410551 -1840.44397022752 -0.123310147327 -1840.28640697585 0.157563251664 -1840.57120870934 -0.284801733481 -1840.58437406408 -0.013165354749 -1840.58511207792 -0.000738013833 -1840.58512743671 -0.000015358790 -1840.58513238352 -0.000004946808 -1840.58525434288 -0.000121959362 -1840.58525447874 -0.000000135864 -1840.58525417023 0.000000308514 -1840.58525456333 -0.000000393108 -1840.58525459051 -0.000000027173 -1840.58525459081 -0.000000000306 -1840.58525459082 -0.000000000006 -1840.58525459081 0.000000000007 -1840.58525459 17 1.834774866883e+03 -5.708094089871e+03 1.361048997623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365150. IVT= 63406 IEndB= 63406 NGot= 939524096 MDV= 913103261 LenX= 913103261 LenY= 913088420 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= 7260 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27322208. 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= 7260 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= 8.80D-15 2.56D-09 XBig12= 1.37D+02 5.16D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.80D-15 2.56D-09 XBig12= 8.49D+01 3.02D+00. 36 vectors produced by pass 2 Test12= 8.80D-15 2.56D-09 XBig12= 5.57D-01 1.33D-01. 36 vectors produced by pass 3 Test12= 8.80D-15 2.56D-09 XBig12= 1.25D-03 8.40D-03. 31 vectors produced by pass 4 Test12= 8.80D-15 2.56D-09 XBig12= 7.09D-07 1.07D-04. 5 vectors produced by pass 5 Test12= 8.80D-15 2.56D-09 XBig12= 1.89D-10 1.46D-06. 3 vectors produced by pass 6 Test12= 8.80D-15 2.56D-09 XBig12= 2.13D-14 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 183 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.005 9.502 88.179 6.430 -0.102 76.000 162.446 36.779 160.619 24.618 0.845 141.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT221.500S 2017-07-30T11:58:48.000+02:00 -100.73935 -100.73899 -100.73846 -65.60643 -14.04191 -9.99648 -9.97784 -9.94160 -9.21851 -9.21811 -9.21757 -7.04219 -7.04191 -7.04141 -7.03145 -7.03141 -7.03101 -7.03091 -7.03048 -7.03032 -5.22318 -3.63514 -3.63504 -3.63120 -0.86431 -0.81559 -0.78221 -0.78191 -0.76610 -0.64149 -0.53467 -0.49828 -0.44558 -0.42287 -0.39984 -0.39713 -0.37898 -0.36870 -0.33271 -0.32678 -0.32530 -0.32366 -0.31697 -0.31257 -0.31105 -0.30344 -0.30087 -0.12540 -0.06553 -0.05227 -0.04024 -0.02509 0.01049 0.07935 0.08496 0.10124 0.13048 0.14281 0.14897 0.18329 0.20849 0.23964 0.27480 0.28517 0.30171 0.31412 0.31556 0.32709 0.36340 0.37447 0.43150 0.44260 0.46769 0.55342 0.55872 0.58259 0.60170 0.60715 0.66669 0.67010 0.67559 0.70768 0.71291 0.71994 0.72192 0.77040 0.80104 0.83904 0.89417 0.94822 0.97850 1.05371 1.06923 1.09929 1.20860 1.28975 4.66619 4.68325 4.75692 5.34450 5.83120 5.83991 5.86308 5.86683 5.86907 5.87567 5.88151 5.90891 5.91079 8.59634 8.61098 8.69699 22.41426 22.55298 22.59592 31.45593 142.66748 217.46030 217.47693 217.58186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Si N C C C H H H H -0.207731 -0.225348 -0.210856 0.840975 0.023703 -0.583022 -0.624251 -0.089392 0.327698 0.244018 0.254378 0.249828 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl Cl Si N C C C -0.207731 -0.225348 -0.210856 0.840975 0.023703 -0.255324 0.123973 -0.089392 0.00000 -2.40251610e-01 -1.24441160e+00 -6.55570057e-01 9.20052321e+01 9.50171282e+00 8.81788173e+01 6.43046258e+00 -1.01883022e-01 7.60004966e+01 -8.7281 -7.7294 0.0023 0.0025 0.0035 10.9457 35.7989 80.4880 98.8133 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 35.7378 80.4846 98.8020 131.9081 154.1646 167.8035 200.8786 216.2535 257.4999 290.6947 350.6920 485.2167 525.3215 532.7306 555.5397 678.3936 863.1963 998.6255 1041.5229 1097.8327 1215.1114 1266.2426 1400.7458 1475.5774 1478.8811 2191.5498 3001.6856 3002.7186 3105.8360 3113.1085 6.3374 17.1783 7.5935 16.1154 12.9499 9.0352 8.0614 1.2993 2.7061 5.9231 12.2157 11.4882 11.2041 20.6316 6.9616 4.6258 2.7043 1.4876 3.0138 1.5565 1.2818 1.3610 1.1590 1.0408 1.0458 12.5209 1.0784 1.0376 1.1015 1.1020 0.0048 0.0656 0.0437 0.1652 0.1813 0.1499 0.1917 0.0358 0.1057 0.2949 0.8852 1.5936 1.8217 3.4498 1.2659 1.2543 1.1872 0.8741 1.9262 1.1053 1.1151 1.2857 1.3398 1.3352 1.3476 35.4314 5.7249 5.5120 6.2600 6.2924 3.6788 2.2825 0.0425 1.3497 5.6083 9.2604 11.6298 1.0046 0.5961 0.0098 9.5500 51.4853 77.6056 124.9331 47.7483 29.4692 9.3865 8.9191 11.8540 10.4135 5.5299 2.8042 14.1647 17.5332 14.7387 5.7870 3.2725 10.1442 7.5437 8.0191 17 17 17 14 7 6 6 6 1 1 1 1 -0.10 0.00 -0.08 0.00 -0.05 0.09 0.12 0.08 -0.03 0.00 0.02 -0.02 0.02 -0.14 0.37 0.01 0.07 -0.07 -0.08 -0.01 -0.32 0.02 -0.04 0.17 0.09 0.27 -0.07 -0.07 0.08 -0.51 -0.05 0.05 -0.31 -0.19 -0.21 -0.32 0.30 -0.10 -0.16 -0.24 0.12 0.13 0.13 -0.15 -0.06 -0.02 -0.10 -0.05 -0.43 0.46 0.27 0.00 -0.06 -0.03 0.16 -0.03 -0.02 -0.19 0.16 0.10 0.06 -0.06 -0.04 0.24 -0.14 -0.05 0.23 0.06 0.02 0.13 -0.02 -0.01 -0.19 0.03 0.01 -0.04 0.09 -0.10 0.26 -0.07 -0.09 -0.01 0.02 -0.08 -0.02 -0.04 0.12 0.01 -0.07 0.05 -0.06 0.00 0.35 0.00 -0.05 0.06 0.11 -0.25 0.03 -0.06 -0.04 0.40 -0.04 -0.12 0.49 -0.13 0.21 0.38 0.14 0.03 0.27 0.12 -0.19 -0.21 0.14 0.31 0.00 -0.04 -0.06 -0.02 -0.40 0.17 0.04 -0.14 -0.17 -0.06 -0.20 -0.18 -0.05 -0.21 -0.09 -0.04 -0.15 -0.18 -0.06 -0.21 -0.14 -0.09 -0.20 -0.21 -0.02 -0.25 -0.19 -0.05 0.14 0.24 0.05 0.05 -0.27 0.22 -0.05 -0.14 -0.21 -0.04 0.13 -0.17 -0.01 -0.05 0.08 -0.04 0.07 -0.08 -0.20 0.12 0.19 -0.02 0.03 -0.03 0.07 -0.07 -0.10 -0.20 0.14 0.17 -0.16 -0.03 0.39 -0.36 0.30 0.22 -0.02 -0.02 0.21 -0.19 0.01 0.07 -0.07 0.17 -0.16 0.01 -0.11 -0.15 0.12 -0.11 0.08 0.12 -0.06 -0.08 0.35 -0.01 0.02 0.07 0.01 -0.03 0.18 -0.13 -0.09 0.45 -0.19 0.07 0.42 0.11 0.05 0.37 0.09 0.03 -0.13 0.00 0.03 0.11 0.13 0.13 -0.12 -0.01 -0.08 0.20 0.02 -0.06 -0.14 0.25 -0.02 0.14 -0.19 -0.03 -0.13 -0.23 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