Gaussian 09 GINC-KIMIK2020 CBGUSER 000061483 EM64L-G09RevD.01 3-Jun-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 206.50869999999992 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,1,2,3,4/E:(7,8,9)/CRV:1.3,2.3/rA:19ClClClSiCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s4;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6623.inp" -scrdir="/scratch/" chk=000061483.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 000061483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 4 4 4 5 6 7 11 8 12 13 9 14 15 10 16 17 10 18 19 2.0124 2.0123 2.0123 1.904 1.5417 1.5474 1.0996 1.5322 1.0988 1.0967 1.5007 1.0974 1.0971 1.4978 1.096 1.0966 1.3394 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 1 2 2 3 4 4 4 6 6 7 5 5 5 8 8 12 5 5 5 9 9 14 6 6 6 10 10 16 7 7 10 8 8 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 2 3 5 3 5 5 6 7 11 7 11 11 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 10 18 18 9 19 19 108.9439 108.9561 109.9835 108.949 109.9916 109.9885 113.3491 112.9469 105.313 109.926 107.2614 107.6225 111.469 109.9156 111.4458 109.0434 108.4083 106.3991 113.42 109.3338 111.2751 108.3547 107.5445 106.6493 113.3023 108.9116 109.677 109.3597 108.3891 107.01 123.2614 117.5258 119.2123 123.1223 117.6258 119.2514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 5 5 14 14 15 15 6 6 16 16 17 17 7 7 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 6 7 11 6 7 11 6 7 11 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 10 18 10 18 10 18 9 19 9 19 9 19 8 19 8 19 54.1416 -179.9939 -62.8137 174.1341 -60.0014 57.1788 -65.8639 60.0006 177.1807 -174.2126 64.7631 -52.9433 58.3291 -62.6952 179.5984 -58.4051 -179.4294 62.8642 -170.8179 68.1408 -49.4052 -43.1361 -164.1774 78.2766 73.3716 -47.6697 -165.2157 -43.3311 -165.2756 77.9215 78.2011 -43.7435 -160.5463 -166.353 71.7024 -45.1004 14.0771 -165.6698 135.6676 -44.0792 -109.4037 70.8494 13.3914 -166.3313 135.0853 -44.6374 -108.583 71.6943 1.611 -178.6706 -178.6462 1.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 4465 NPrTT= 20333 LenC2= 4022 LenP2D= 12548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00530 0.00613 0.01272 0.01360 0.01814 0.02929 0.03058 0.04040 0.04228 0.04871 0.04929 0.05302 0.05763 0.06089 0.07954 0.08013 0.08741 0.08795 0.09262 0.09508 0.09964 0.12249 0.14691 0.15234 0.16002 0.16024 0.17727 0.19442 0.20340 0.22069 0.23298 0.25141 0.25682 0.27188 0.28470 0.28683 0.31657 0.32395 0.33159 0.33227 0.33751 0.33886 0.34000 0.34006 0.34072 0.34384 0.34755 0.35291 0.35463 0.56281 RFO step: Lambda=-6.38568887D-08. 1 2 0.00120877 0.00000084 0.00000078 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 4.12282 4.12352 4.12556 3.59123 2.93732 2.93727 2.09776 2.92655 2.09239 2.09089 2.87330 2.09261 2.09983 2.86800 2.09358 2.09818 2.56707 2.07529 2.07558 1.88758 1.88565 1.93530 1.88553 1.93701 1.93095 1.95575 1.94744 1.83252 1.93719 1.89125 1.89496 1.91637 1.90453 1.94049 1.91256 1.91501 1.87430 1.93570 1.92123 1.92968 1.91292 1.91093 1.85152 1.95934 1.90622 1.92077 1.91441 1.91361 1.84605 2.15925 2.03145 2.09248 2.15358 2.04495 2.08465 1.06012 -3.03853 -0.98911 -3.12471 -0.94017 1.10925 -1.03181 1.15273 -3.08104 -3.00077 1.18591 -0.87825 1.09224 -1.00427 -3.06842 -0.98700 -3.08351 1.13552 -3.00264 1.16055 -0.87944 -0.80782 -2.92782 1.31538 1.26919 -0.85081 -2.89079 -0.78082 -2.90812 1.35573 1.31080 -0.81650 -2.83583 -2.91852 1.23737 -0.78196 0.25793 -2.87803 2.38280 -0.75317 -1.87622 1.27100 0.24077 -2.89694 2.36339 -0.77432 -1.89984 1.24564 0.03102 -3.11454 -3.11639 0.02124 -0.00002 -0.00006 -0.00003 0.00000 0.00006 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00007 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00031 -0.00039 -0.00028 0.00018 0.00011 0.00004 0.00003 0.00010 0.00000 0.00003 0.00003 0.00007 0.00012 0.00004 0.00014 0.00005 0.00000 0.00006 0.00004 -0.00002 0.00018 -0.00021 -0.00003 0.00016 -0.00007 -0.00002 0.00017 0.00010 -0.00009 -0.00008 -0.00008 -0.00006 -0.00011 0.00006 -0.00014 0.00011 0.00015 -0.00012 0.00018 0.00002 0.00004 0.00007 -0.00019 -0.00017 0.00016 0.00013 -0.00006 0.00011 -0.00019 0.00004 -0.00007 0.00003 0.00007 -0.00008 0.00001 0.00148 0.00149 0.00153 0.00142 0.00142 0.00147 0.00145 0.00145 0.00150 0.00053 0.00082 0.00067 0.00039 0.00067 0.00052 0.00059 0.00088 0.00073 -0.00022 -0.00032 -0.00021 -0.00019 -0.00028 -0.00017 -0.00039 -0.00048 -0.00037 -0.00018 -0.00011 -0.00005 -0.00045 -0.00038 -0.00032 -0.00029 -0.00022 -0.00016 -0.00008 -0.00007 0.00009 0.00011 -0.00007 -0.00006 -0.00009 -0.00001 -0.00004 0.00005 -0.00023 -0.00015 0.00023 0.00015 0.00022 0.00014 0.00008 -0.00001 0.00004 -0.00022 0.00012 -0.00002 0.00000 -0.00017 -0.00003 -0.00004 -0.00001 -0.00001 -0.00004 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00015 -0.00021 -0.00007 -0.00001 0.00011 0.00006 0.00003 -0.00021 -0.00008 0.00017 0.00003 -0.00007 -0.00006 0.00015 -0.00001 -0.00004 0.00002 0.00006 0.00003 -0.00015 -0.00003 0.00011 -0.00003 -0.00001 -0.00002 -0.00007 -0.00001 0.00013 -0.00002 -0.00001 0.00003 -0.00001 -0.00005 0.00005 0.00000 0.00063 0.00059 0.00052 0.00052 0.00048 0.00040 0.00050 0.00046 0.00039 0.00018 0.00028 0.00020 0.00016 0.00025 0.00017 0.00007 0.00016 0.00008 0.00007 0.00004 0.00015 0.00011 0.00008 0.00019 0.00029 0.00026 0.00037 -0.00031 -0.00027 -0.00020 -0.00044 -0.00040 -0.00032 -0.00044 -0.00040 -0.00032 -0.00024 -0.00010 -0.00018 -0.00004 -0.00017 -0.00003 0.00017 0.00012 0.00012 0.00007 0.00017 0.00012 0.00015 0.00020 0.00001 0.00006 -0.00024 -0.00040 -0.00023 -0.00004 0.00022 0.00001 0.00002 -0.00007 -0.00003 -0.00001 0.00002 0.00006 0.00008 0.00010 0.00010 0.00004 -0.00001 0.00004 0.00003 0.00001 0.00033 -0.00043 -0.00010 0.00015 0.00005 0.00004 0.00020 -0.00011 -0.00017 0.00009 -0.00006 -0.00013 -0.00018 0.00021 -0.00016 0.00007 0.00017 -0.00006 0.00021 -0.00013 0.00001 0.00018 -0.00022 -0.00018 0.00014 0.00006 -0.00007 0.00025 -0.00021 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00211 0.00208 0.00205 0.00194 0.00190 0.00188 0.00195 0.00191 0.00188 0.00072 0.00109 0.00086 0.00055 0.00093 0.00069 0.00066 0.00104 0.00081 -0.00016 -0.00027 -0.00006 -0.00008 -0.00020 0.00002 -0.00010 -0.00022 -0.00001 -0.00049 -0.00038 -0.00025 -0.00088 -0.00078 -0.00064 -0.00072 -0.00062 -0.00048 -0.00032 -0.00017 -0.00009 0.00006 -0.00024 -0.00009 0.00008 0.00011 0.00009 0.00012 -0.00006 -0.00003 0.00038 0.00035 0.00023 0.00020 4.12259 4.12313 4.12532 3.59118 2.93754 2.93729 2.09778 2.92648 2.09237 2.09087 2.87332 2.09267 2.09991 2.86810 2.09368 2.09822 2.56705 2.07534 2.07561 1.88759 1.88598 1.93488 1.88543 1.93716 1.93100 1.95579 1.94765 1.83241 1.93701 1.89135 1.89491 1.91624 1.90436 1.94070 1.91241 1.91509 1.87447 1.93564 1.92144 1.92955 1.91293 1.91111 1.85130 1.95916 1.90636 1.92083 1.91435 1.91385 1.84585 2.15927 2.03141 2.09250 2.15359 2.04492 2.08466 1.06224 -3.03645 -0.98706 -3.12277 -0.93827 1.11112 -1.02986 1.15464 -3.07916 -3.00005 1.18700 -0.87738 1.09279 -1.00335 -3.06773 -0.98634 -3.08247 1.13633 -3.00280 1.16027 -0.87950 -0.80790 -2.92801 1.31540 1.26909 -0.85103 -2.89080 -0.78131 -2.90850 1.35548 1.30991 -0.81727 -2.83647 -2.91924 1.23675 -0.78245 0.25761 -2.87821 2.38272 -0.75310 -1.87645 1.27091 0.24085 -2.89683 2.36348 -0.77420 -1.89990 1.24561 0.03140 -3.11419 -3.11616 0.02144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000015 0.006407 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295454e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 4 4 4 5 6 7 11 8 12 13 9 14 15 10 16 17 10 18 19 2.1817 2.1821 2.1832 1.9004 1.5544 1.5543 1.1101 1.5487 1.1072 1.1065 1.5205 1.1074 1.1112 1.5177 1.1079 1.1103 1.3584 1.0982 1.0983 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 1 2 2 3 4 4 4 6 6 7 5 5 5 8 8 12 5 5 5 9 9 14 6 6 6 10 10 16 7 7 10 8 8 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 2 3 5 3 5 5 6 7 11 7 11 11 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 10 18 18 9 19 19 108.1502 108.0398 110.8847 108.033 110.9824 110.6356 112.0563 111.5804 104.9956 110.9926 108.3609 108.5734 109.7997 109.1217 111.1816 109.5818 109.7222 107.3893 110.9077 110.0781 110.5625 109.6023 109.4882 106.0843 112.2621 109.2186 110.0519 109.6878 109.6416 105.771 123.7157 116.3934 119.8901 123.3909 117.167 119.4417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 5 5 14 14 15 15 6 6 16 16 17 17 7 7 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 7 11 6 7 11 6 7 11 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 10 18 10 18 10 18 9 19 9 19 9 19 8 19 8 60.7404 -174.0948 -56.6718 -179.0327 -53.8679 63.5551 -59.1184 66.0464 -176.5306 -171.9313 67.9474 -50.3198 62.5807 -57.5405 -175.8077 -56.5509 -176.6721 65.0607 -172.0385 66.4945 -50.3882 -46.2846 -167.7516 75.3658 72.7193 -48.7477 -165.6303 -44.738 -166.623 77.6778 75.1032 -46.7819 -162.4811 -167.219 70.8959 -44.8033 14.7785 -164.8993 136.5245 -43.1533 -107.4994 72.8229 13.7951 -165.9823 135.4123 -44.3651 -108.8529 71.3697 1.7772 -178.4502 -178.5558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.50869999999992 AuxInfo=1/0/N:10,9,8,7,6,5,1,2,3,4/E:(7,8,9)/CRV:1.3,2.3/rA:19ClClClSiCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s4;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.275398 0.000000 3.275614 3.275406 0.000000 2.012372 2.012294 2.012253 0.000000 3.208358 3.208452 3.208357 1.903969 0.000000 3.563898 4.600399 3.694412 2.885936 1.541688 0.000000 4.604881 3.622365 3.622252 2.883901 1.547405 2.529294 0.000000 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-0.01022 -0.39171 0.84471 0.50607 -0.83987 -0.49522 0.01822 0.04429 -0.73913 -0.34522 0.56826 -0.78347 0.44448 -0.56676 -1.04848 -0.53390 -1.14644 2.25815 1.84563 -0.73374 2.08725 0.52893 -2.53133 -0.07791 -0.10956 -0.05346 0.06394 0.00939 0.02105 0.02329 -0.01985 0.03227 -0.07187 -0.02911 -0.04114 -0.04202 0.03310 -0.00204 -0.09642 -0.13183 0.00870 0.06424 -0.04853 -0.00616 -0.02795 0.00665 0.00851 -0.00059 0.01916 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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 0.74382 1.22404 0.97417 1.01135 1.07192 0.96090 1.79888 1.79138 1.79934 0.22721 0.22760 0.22711 0.87796 0.78530 0.88468 0.91821 0.77045 0.90995 0.74382 1.22404 0.97415 1.01144 1.07131 0.96236 1.79872 1.79355 1.79732 0.22721 0.22745 0.22725 0.87604 0.81264 0.85933 0.91436 0.80747 0.87500 0.74382 1.22404 0.97410 1.01152 1.07135 0.96003 1.80038 1.80031 1.78893 0.22720 0.22705 0.22769 0.89582 0.89682 0.75545 0.94489 0.92714 0.72502 0.74966 1.22040 0.89674 1.08163 0.91650 0.28393 1.97953 1.97371 1.97397 0.00591 0.00739 0.00746 0.52381 0.46986 0.46821 0.30990 0.19250 0.20804 1.17428 0.81420 0.69984 0.72974 0.86943 0.86915 0.91030 0.14270 0.09506 0.27847 1.17425 0.81424 0.72149 0.62138 0.86657 0.88920 0.91771 0.06396 0.13643 0.17119 1.17423 0.81420 0.72447 0.63256 0.87738 0.88390 0.93008 0.05390 0.11844 0.17562 1.17422 0.81420 0.72655 0.62745 0.87097 0.89960 0.92525 0.07597 0.14120 0.19829 1.17441 0.81414 0.75130 0.49710 0.88955 0.94619 0.76894 0.02873 0.09986 0.24820 1.17441 0.81417 0.75227 0.48813 0.93445 0.90725 0.76166 0.11560 -0.00656 0.24906 0.51178 0.19389 0.51572 0.25358 0.51736 0.25825 0.51493 0.25646 0.51372 0.25405 0.51600 0.26161 0.51535 0.26410 0.52023 0.26355 0.52101 0.26304 -2.8758 0.2420 0.3659 2.9091 -93.7964 -88.2070 -91.5059 -0.8282 -0.0917 0.2305 -2.6266 2.9628 -0.3361 -0.8282 -0.0917 0.2305 -213.2490 -5.8386 8.6531 -74.9303 1.1895 -0.0696 -64.6003 2.0621 -1.0001 -0.1504 -2543.4942 -788.3060 -532.3877 2.1722 -14.2595 10.8048 -1.3838 1.0925 1.1295 -566.4814 -544.7083 -222.0171 0.5105 -3.9912 -2.1579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.50869999999992 AuxInfo=1/0/N:10,9,8,7,6,5,1,2,3,4/E:(7,8,9)/CRV:1.3,2.3/rA:19ClClClSiCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s4;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.533730 0.000000 3.532132 3.532280 0.000000 2.181704 2.182074 2.183151 0.000000 3.365622 3.367898 3.361838 1.900396 0.000000 3.741572 4.770608 3.716624 2.871591 1.554362 0.000000 4.760957 3.654066 3.791132 2.863628 1.554338 2.561847 0.000000 5.062500 5.899466 5.183399 4.255111 2.538739 1.548666 3.037921 0.000000 5.896723 5.110323 5.070322 4.234300 2.532712 2.883934 1.520485 2.533372 0.000000 6.007022 5.973331 5.601910 4.729682 2.866469 2.546091 2.539724 1.517683 1.358434 0.000000 3.419998 3.488521 4.294349 2.436288 1.110087 2.176094 2.178862 2.727462 2.870863 3.067167 0.000000 4.197304 5.078786 3.245857 3.119875 2.183939 1.107247 2.773257 2.184895 3.125676 2.920847 3.089220 0.000000 3.153595 5.032737 3.912875 2.993860 2.209775 1.106450 3.530112 2.186112 3.944539 3.485110 2.562301 1.783959 0.000000 5.040807 3.175923 4.264931 3.110263 2.196361 3.513462 1.107360 3.948461 2.160524 3.328241 2.445615 3.828751 4.373219 0.000000 5.037541 3.800163 3.208377 2.974806 2.205436 2.946657 1.111182 3.636834 2.161922 3.175391 3.097168 2.728007 3.910085 1.772789 0.000000 5.706373 6.846616 5.656519 5.047854 3.487551 2.180664 3.940737 1.107875 3.319865 2.159551 3.786867 2.430374 2.587495 4.928571 4.344545 0.000000 5.060441 6.128471 5.866691 4.600140 2.933760 2.193238 3.653325 1.110311 3.179333 2.160785 2.692473 3.089248 2.435922 4.375345 4.441548 1.768852 0.000000 6.876345 5.651150 5.820421 5.093011 3.522058 3.973937 2.236620 3.526660 1.098199 2.130318 3.794011 4.121003 5.041657 2.494774 2.667919 4.210035 4.116772 0.000000 7.046299 7.009194 6.648101 5.826759 3.955322 3.537971 3.528912 2.243199 2.125675 1.098349 4.055135 3.850285 4.393176 4.211062 4.110745 2.511810 2.668149 2.445676 0.000000 0.9293457 0.4573254 0.4200369 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 20333 LenC2= 3990 LenP2D= 12407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.56D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1902.79641044201 -1900.65780345416 2.138606987844 -1902.85214090859 -2.194337454422 -1903.02033773734 -0.168196828754 -1903.03653317438 -0.016195437044 -1903.03842920004 -0.001896025656 -1903.03870334234 -0.000274142303 -1903.03871341113 -0.000010068783 -1903.03872092890 -0.000007517777 -1903.03875608333 -0.000035154421 -1903.03875639913 -0.000000315803 -1903.03875636196 0.000000037170 -1903.03875642342 -0.000000061465 -1903.03875642984 -0.000000006421 -1903.03875642999 -0.000000000144 -1903.03875643000 -0.000000000010 -1903.03875643 16 1.897876431081e+03 -6.378375541974e+03 1.643280263090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13143109e+00 9.52242585e-02 1.43974165e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026141984 0.055955113 0.019687447 0.027304797 -0.049151050 0.032587239 0.011235127 -0.007720142 -0.064120705 -0.066729915 0.000442834 0.011293413 -0.000963518 -0.000334713 -0.002760901 0.003235493 0.002969260 -0.003162070 0.005544167 -0.003309908 0.002237249 -0.000072256 0.000398031 0.001264465 0.002746085 -0.005758153 0.000939802 -0.007105103 0.007002196 -0.000503108 0.000200511 0.000277207 0.007389104 0.000841853 -0.001908977 -0.006151324 0.004389095 0.005095030 0.001934008 0.003670947 -0.006136475 0.002504889 0.005555845 -0.002413080 -0.007677766 -0.003879386 0.006190185 -0.002715616 -0.001406875 0.005685058 0.007331088 -0.002226245 -0.008221299 -0.000550036 -0.008482604 0.000938881 0.000472821 0.066729915 0.017831845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1903.06878884506 -1903.06887906440 -0.000090219344 -1903.06887889830 0.000000166100 -1903.06905969340 -0.000180795093 -1903.06905967955 0.000000013846 -1903.06905962999 0.000000049555 -1903.06906005930 -0.000000429303 -1903.06906006715 -0.000000007855 -1903.06906006724 -0.000000000085 -1903.06906006724 0.000000000001 -1903.06906006725 -0.000000000014 -1903.06906007 11 1.896857642770e+03 -6.308806831641e+03 1.609162607544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717819 -100.717745 -100.717488 -65.578436 -9.943075 -9.926055 -9.922625 -9.916443 -9.914186 -9.912808 -9.197033 -9.196945 -9.196690 -7.020516 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0.08561 -0.12271 0.00890 -0.05990 -0.04381 0.00405 -0.03821 0.00461 0.00704 -0.00448 0.01690 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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 0.74385 1.22401 0.97449 1.01183 1.07732 0.95847 1.79843 1.79042 1.79848 0.22794 0.22853 0.22789 0.86375 0.76128 0.86515 0.94311 0.81396 0.93107 0.74385 1.22401 0.97447 1.01193 1.07688 0.95948 1.79845 1.79122 1.79765 0.22794 0.22845 0.22796 0.86388 0.77178 0.85433 0.94434 0.82400 0.91975 0.74385 1.22401 0.97443 1.01201 1.07671 0.95794 1.80034 1.80054 1.78646 0.22785 0.22775 0.22882 0.88766 0.89139 0.71060 0.97175 0.96333 0.75424 0.74976 1.22024 0.89947 1.08081 0.89859 0.42130 1.97686 1.96948 1.96977 0.00810 0.01075 0.01075 0.47406 0.39355 0.39364 0.26303 0.22466 0.22872 1.17433 0.81418 0.70429 0.74767 0.84620 0.87315 0.91085 0.14419 0.09863 0.29182 1.17429 0.81425 0.72127 0.63628 0.86018 0.88216 0.91185 0.07237 0.13552 0.15951 1.17427 0.81422 0.72322 0.65087 0.86930 0.87386 0.92664 0.06757 0.11061 0.17452 1.17427 0.81422 0.72451 0.64883 0.86133 0.89081 0.91898 0.07731 0.13804 0.19869 1.17445 0.81418 0.75151 0.51281 0.87739 0.93913 0.76433 0.02447 0.09513 0.24949 1.17446 0.81420 0.75248 0.50698 0.92776 0.89626 0.75515 0.11187 -0.00970 0.25276 0.50565 0.18661 0.51083 0.25543 0.51254 0.26186 0.50984 0.25639 0.50754 0.26000 0.51083 0.26519 0.50946 0.27015 0.51455 0.27169 0.51501 0.27272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Si C C C C C C H H H H H H H H H -0.239957 -0.240367 -0.239655 0.806447 -0.605292 -0.367694 -0.385081 -0.446987 -0.202879 -0.182212 0.307743 0.233731 0.225602 0.233761 0.232451 0.223972 0.220393 0.213758 0.212266 0.00000 -1.58762136e+00 9.59196972e-02 1.79171896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0353 0.2438 0.4554 4.0683 -96.2533 -88.9325 -92.7719 -0.9989 -0.1859 0.1985 -3.6007 3.7201 -0.1193 -0.9989 -0.1859 0.1985 -230.3816 -6.5602 6.7652 -80.4272 1.2163 -0.9009 -68.8176 1.0702 -2.5062 -0.0921 -2634.5322 -863.4991 -603.5233 -1.2703 -25.5267 10.1735 1.1723 -5.1195 4.5343 -596.0164 -575.1028 -247.4441 0.5820 -8.9386 -4.4262 0 -1903.0690601 4.608E-9 2.249E-5 -2.6770618,2.7657769,-0.0887151,-0.7426618,-0.1381826,0.1475988 C01 [X(C6H9Cl3Si1)] -1.5876214 0.0959197 0.1791719 @ -0.000028150 -0.000016632 0.000011525 -0.000025945 0.000041944 -0.000030424 -0.000004767 -0.000011270 0.000027178 0.000053886 -0.000030495 -0.000010402 0.000042284 0.000002773 0.000001993 -0.000024395 0.000055704 -0.000016968 -0.000041167 0.000011995 0.000029023 0.000048688 -0.000011949 0.000002768 -0.000004226 0.000029831 0.000005798 0.000009599 -0.000038538 -0.000016278 0.000008808 -0.000009186 0.000008982 -0.000013517 -0.000026288 0.000008065 -0.000011068 0.000001880 -0.000007440 0.000004583 -0.000030199 -0.000005049 0.000026237 -0.000008499 -0.000010119 -0.000029433 0.000025332 -0.000000455 -0.000000788 0.000024932 0.000000636 -0.000002425 -0.000012986 -0.000006469 -0.000008202 0.000001650 0.000007636 206.50869999999992 AuxInfo=1/0/N:10,9,8,7,6,5,1,2,3,4/E:(7,8,9)/CRV:1.3,2.3/rA:19ClClClSiCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s4;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000061483 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9Cl3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.50869999999992 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,1,2,3,4/E:(7,8,9)/CRV:1.3,2.3/rA:19ClClClSiCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s4;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31973.inp" -scrdir="/scratch/" chk=000061483-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 000061483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000096 0.000026 0.011620 0.003379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.367098e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.7175050286 150 324 150 55 55 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.50869999999992 AuxInfo=1/0/N:10,9,8,7,6,5,1,2,3,4/E:(7,8,9)/CRV:1.3,2.3/rA:19ClClClSiCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s4;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.533730 0.000000 3.532132 3.532281 0.000000 2.181703 2.182074 2.183151 0.000000 3.365622 3.367898 3.361838 1.900397 0.000000 3.741571 4.770609 3.716624 2.871591 1.554362 0.000000 4.760956 3.654066 3.791132 2.863628 1.554338 2.561847 0.000000 5.062499 5.899466 5.183399 4.255112 2.538739 1.548666 3.037921 0.000000 5.896723 5.110323 5.070323 4.234300 2.532712 2.883935 1.520486 2.533372 0.000000 6.007021 5.973330 5.601910 4.729682 2.866468 2.546091 2.539724 1.517682 1.358433 0.000000 3.419997 3.488521 4.294349 2.436289 1.110087 2.176095 2.178862 2.727462 2.870864 3.067167 0.000000 4.197304 5.078787 3.245858 3.119876 2.183939 1.107247 2.773257 2.184896 3.125677 2.920847 3.089221 0.000000 3.153594 5.032737 3.912875 2.993860 2.209775 1.106450 3.530111 2.186112 3.944539 3.485109 2.562301 1.783959 0.000000 5.040807 3.175923 4.264931 3.110263 2.196361 3.513463 1.107360 3.948461 2.160525 3.328241 2.445616 3.828751 4.373220 0.000000 5.037541 3.800164 3.208378 2.974806 2.205435 2.946657 1.111182 3.636834 2.161922 3.175390 3.097168 2.728007 3.910085 1.772789 0.000000 5.706372 6.846616 5.656519 5.047854 3.487550 2.180664 3.940737 1.107876 3.319865 2.159551 3.786867 2.430374 2.587495 4.928571 4.344544 0.000000 5.060441 6.128471 5.866691 4.600141 2.933760 2.193237 3.653325 1.110310 3.179333 2.160785 2.692473 3.089248 2.435922 4.375345 4.441547 1.768852 0.000000 6.876345 5.651150 5.820422 5.093011 3.522057 3.973938 2.236621 3.526661 1.098199 2.130318 3.794011 4.121004 5.041657 2.494774 2.667919 4.210035 4.116772 0.000000 7.046299 7.009194 6.648102 5.826760 3.955322 3.537972 3.528913 2.243199 2.125675 1.098350 4.055135 3.850285 4.393176 4.211063 4.110745 2.511811 2.668150 2.445676 0.000000 C6H9Cl3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.50869999999992 AuxInfo=1/0/N:10,9,8,7,6,5,1,2,3,4/E:(7,8,9)/CRV:1.3,2.3/rA:19ClClClSiCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s4;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.9293456 0.4573254 0.4200369 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= 4465 NPrTT= 20333 LenC2= 3990 LenP2D= 12407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.56D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1902.83633838057 -1900.57562236263 2.260716017945 -1902.90643177618 -2.330809413550 -1903.04871165419 -0.142279878012 -1903.06699360346 -0.018281949265 -1903.06844835724 -0.001454753785 -1903.06893386723 -0.000485509988 -1903.06894224028 -0.000008373047 -1903.06894579342 -0.000003553148 -1903.06905744790 -0.000111654482 -1903.06905774318 -0.000000295278 -1903.06905756746 0.000000175723 -1903.06905780466 -0.000000237202 -1903.06905781135 -0.000000006686 -1903.06905781148 -0.000000000133 -1903.06905781149 -0.000000000014 -1903.06905781150 -0.000000000002 -1903.06905781 17 1.896857629557e+03 -6.308806805553e+03 1.609162613156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860713. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.71D-15 1.67D-09 XBig12= 1.80D+02 5.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.71D-15 1.67D-09 XBig12= 3.16D+01 1.48D+00. 57 vectors produced by pass 2 Test12= 8.71D-15 1.67D-09 XBig12= 1.43D-01 8.94D-02. 57 vectors produced by pass 3 Test12= 8.71D-15 1.67D-09 XBig12= 2.18D-04 2.15D-03. 40 vectors produced by pass 4 Test12= 8.71D-15 1.67D-09 XBig12= 3.49D-08 2.44D-05. 4 vectors produced by pass 5 Test12= 8.71D-15 1.67D-09 XBig12= 3.03D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 8.71D-15 1.67D-09 XBig12= 9.06D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 274 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.870 4.956 117.223 1.828 -1.433 92.799 180.169 18.664 225.352 4.855 -5.711 175.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT583.400S Sat Jun 3 09:18:56 2017 -100.71782 -100.71774 -100.71749 -65.57844 -9.94308 -9.92605 -9.92263 -9.91644 -9.91418 -9.91281 -9.19703 -9.19694 -9.19669 -7.02052 -7.02042 -7.02016 -7.01011 -7.01003 -7.01001 -7.00993 -7.00978 -7.00970 -5.19528 -3.60737 -3.60730 -3.60278 -0.79463 -0.77559 -0.76036 -0.76000 -0.69529 -0.69159 -0.58202 -0.56864 -0.49540 -0.48379 -0.45248 -0.41314 -0.40887 -0.39160 -0.38007 -0.37602 -0.36431 -0.35970 -0.35676 -0.31734 -0.31229 -0.30691 -0.30616 -0.29949 -0.29285 -0.29262 -0.28441 -0.27646 -0.22624 -0.10057 -0.03748 -0.03504 -0.02621 0.03405 0.08534 0.09590 0.09976 0.11083 0.11888 0.12626 0.14440 0.15104 0.15627 0.16932 0.17855 0.19290 0.21058 0.23342 0.25277 0.27701 0.28324 0.28916 0.29467 0.30931 0.32610 0.33362 0.33690 0.34611 0.37166 0.37401 0.38529 0.40842 0.41437 0.43322 0.45018 0.46687 0.50160 0.52892 0.56618 0.58480 0.59454 0.60543 0.64089 0.67899 0.68912 0.69548 0.71514 0.72733 0.73518 0.73724 0.76726 0.82829 0.84280 0.88064 0.89447 0.92439 0.96350 0.99177 1.01446 1.03248 1.07950 1.12890 1.14507 1.15671 1.17132 1.26811 1.34277 1.41750 4.69841 4.71710 4.79971 5.42948 5.85452 5.86038 5.88533 5.88892 5.89036 5.89513 5.90250 5.92888 5.93070 8.62357 8.64242 8.72692 22.39620 22.52995 22.58630 22.62027 22.64244 22.70027 142.74794 217.48977 217.51023 217.61311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Si C C C C C C H H H H H H H H H -0.239957 -0.240372 -0.239637 0.806431 -0.605351 -0.367706 -0.385032 -0.447002 -0.202891 -0.182172 0.307765 0.233740 0.225607 0.233752 0.232439 0.223973 0.220397 0.213759 0.212256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl Si C C C C C C -0.239957 -0.240372 -0.239637 0.806431 -0.297586 0.091641 0.081159 -0.002631 0.010868 0.030084 0.00000 1.58481942e+00 7.44382737e-02 -2.11304712e-01 1.22869906e+02 4.95601169e+00 1.17222826e+02 1.82809352e+00 -1.43324462e+00 9.27985710e+01 -11.0047 -9.6723 -0.0032 -0.0029 -0.0029 8.4771 31.7351 67.0042 76.4758 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0167 66.9684 76.3617 125.9795 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