Gaussian 09 GINC-KIMIK2029 CBGUSER 000271256 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 427.85285919999984 0 1 AuxInfo=1/0/N:12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13)/rA:17IIFFFFFFCCCCCHHHH/rB:;;;;;;;s3s4;s5s6s9;s7s8s9;s1s10;s2s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10372.inp" -scrdir="/scratch/" chk=000271256.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 127 19 19 19 19 19 19 12 12 12 12 12 1 1 1 1 126.9004000 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 5 1 1 1 1 1 1 0 0 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 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 1 2 3 4 5 6 7 8 9 9 10 11 12 12 13 13 12 13 9 9 10 10 11 11 10 11 12 13 14 15 16 17 2.1404 2.1404 1.3534 1.3534 1.3564 1.3535 1.3564 1.3535 1.5743 1.5743 1.5111 1.5111 1.1062 1.1093 1.1093 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 10 5 5 5 6 6 9 7 7 7 8 8 9 1 1 1 10 10 14 2 2 2 11 11 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 10 11 10 11 11 6 9 12 9 12 12 8 9 13 9 13 13 10 14 15 14 15 15 11 16 17 16 17 17 101.9687 108.5104 109.586 109.5848 108.5085 117.5528 101.5514 108.7379 111.2756 108.3494 111.2044 114.8535 101.5521 108.7393 111.2761 108.3497 111.2043 114.8511 112.9643 105.3212 106.0266 113.0181 112.111 106.8367 112.9646 106.0277 105.3226 112.1096 113.0175 106.8361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 10 10 10 5 5 5 6 6 6 9 9 9 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 6 12 5 6 12 5 6 12 7 8 13 7 8 13 7 8 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 -166.8687 -57.2783 67.7232 -56.3056 53.2847 178.2862 68.1431 177.7334 -57.2651 -56.3074 53.2845 178.2844 -166.87 -57.2781 67.7218 68.1449 177.7368 -57.2632 62.5397 -56.9208 -177.7373 -49.8912 -169.3517 69.8318 -173.3846 67.1549 -53.6616 62.5285 -177.7479 -56.9337 -49.9035 69.8202 -169.3656 -173.3954 -53.6718 67.1424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 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 17 17 17 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= 3570 NPrTT= 18021 LenC2= 3440 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T EigKep= 2.83D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00400 0.00456 0.00649 0.04983 0.05178 0.05324 0.05572 0.05654 0.05841 0.05981 0.06868 0.06906 0.08764 0.12703 0.12839 0.13845 0.14522 0.14952 0.15578 0.15768 0.16000 0.16114 0.19356 0.19657 0.19803 0.22369 0.22429 0.22839 0.25622 0.27160 0.30141 0.30972 0.31819 0.32394 0.32677 0.32726 0.33894 0.36276 0.41603 0.53690 0.53944 0.54291 0.54308 0.54544 RFO step: Lambda=-5.44671437D-07. 1 2 3 0.00259553 0.00000356 0.00000000 0.00000260 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 4.14564 4.14565 2.68374 2.68374 2.71918 2.68625 2.71917 2.68624 2.98499 2.98485 2.87417 2.87424 2.07328 2.07650 2.07651 2.07321 1.86699 1.86840 1.90564 1.90606 1.86858 2.04139 1.85211 1.85952 1.94342 1.86042 1.93331 2.00630 1.85216 1.85917 1.94365 1.86015 1.93322 2.00669 1.96615 1.85544 1.85472 1.93656 1.91806 1.93064 1.96611 1.85465 1.85541 1.91805 1.93669 1.93065 2.93994 -1.37106 0.77827 -1.32778 0.64441 2.79373 0.79671 2.76890 -1.36496 -1.33256 0.63942 2.78868 2.93528 -1.37593 0.77333 0.79135 2.76333 -1.37060 1.02904 -1.04889 3.09350 -1.02770 -3.10564 1.03676 -3.13760 1.06765 -1.07314 1.02946 3.09379 -1.04851 -1.02743 1.03690 -3.10540 -3.13718 -1.07285 1.06803 0.00001 0.00000 0.00005 0.00005 -0.00011 0.00006 -0.00010 0.00007 -0.00007 0.00006 0.00006 -0.00002 -0.00007 0.00000 -0.00001 0.00002 -0.00003 -0.00005 0.00008 -0.00003 -0.00004 0.00006 0.00004 -0.00015 0.00002 -0.00010 -0.00010 0.00027 -0.00004 0.00012 -0.00004 0.00005 0.00000 -0.00008 -0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00009 0.00002 0.00000 0.00001 -0.00005 -0.00008 -0.00002 -0.00009 -0.00011 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00006 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00006 -0.00005 -0.00005 0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 -0.00017 -0.00019 -0.00009 -0.00009 0.00021 -0.00013 0.00021 -0.00012 -0.00025 -0.00012 -0.00005 -0.00011 0.00003 0.00001 0.00000 0.00010 -0.00013 0.00011 0.00031 -0.00007 -0.00006 -0.00016 -0.00017 -0.00014 0.00004 -0.00013 0.00014 0.00021 -0.00022 0.00017 -0.00016 0.00012 0.00023 -0.00014 0.00005 0.00003 -0.00005 0.00008 0.00009 -0.00021 0.00008 0.00002 0.00006 0.00010 -0.00004 -0.00022 -0.00302 -0.00333 -0.00311 -0.00315 -0.00346 -0.00324 -0.00340 -0.00371 -0.00349 0.00105 0.00093 0.00122 0.00108 0.00096 0.00125 0.00133 0.00121 0.00150 0.00086 0.00074 0.00089 0.00095 0.00083 0.00098 0.00086 0.00073 0.00089 0.00038 0.00052 0.00028 0.00061 0.00075 0.00051 0.00038 0.00052 0.00028 0.00020 0.00020 0.00018 0.00018 -0.00027 0.00021 -0.00027 0.00021 0.00014 0.00015 0.00013 0.00012 -0.00012 -0.00003 -0.00003 -0.00011 -0.00015 -0.00006 0.00010 0.00005 -0.00009 0.00012 0.00011 -0.00005 0.00018 -0.00003 -0.00036 0.00016 0.00010 -0.00001 0.00015 0.00000 -0.00035 0.00011 -0.00009 -0.00008 -0.00010 -0.00003 0.00000 0.00030 -0.00009 -0.00009 -0.00007 0.00000 -0.00004 0.00030 -0.00038 -0.00029 -0.00067 -0.00056 -0.00047 -0.00085 -0.00054 -0.00045 -0.00084 0.00002 0.00013 -0.00025 0.00018 0.00030 -0.00008 0.00010 0.00022 -0.00017 -0.00132 -0.00114 -0.00150 -0.00133 -0.00115 -0.00152 -0.00113 -0.00095 -0.00131 -0.00139 -0.00156 -0.00121 -0.00139 -0.00156 -0.00121 -0.00119 -0.00136 -0.00101 0.00003 0.00001 0.00009 0.00009 -0.00006 0.00008 -0.00006 0.00009 -0.00012 0.00003 0.00008 0.00001 -0.00009 -0.00002 -0.00003 -0.00001 -0.00028 0.00004 0.00041 -0.00002 -0.00014 -0.00004 -0.00006 -0.00019 0.00022 -0.00016 -0.00022 0.00037 -0.00011 0.00016 0.00000 0.00012 -0.00013 -0.00003 -0.00004 -0.00005 -0.00015 0.00005 0.00009 0.00009 -0.00001 -0.00007 -0.00002 0.00010 -0.00009 0.00008 -0.00339 -0.00362 -0.00378 -0.00371 -0.00393 -0.00409 -0.00394 -0.00417 -0.00433 0.00107 0.00106 0.00097 0.00127 0.00126 0.00117 0.00143 0.00143 0.00133 -0.00045 -0.00040 -0.00061 -0.00038 -0.00033 -0.00054 -0.00026 -0.00021 -0.00042 -0.00101 -0.00103 -0.00092 -0.00078 -0.00081 -0.00070 -0.00082 -0.00084 -0.00073 4.14566 4.14566 2.68383 2.68383 2.71911 2.68633 2.71911 2.68633 2.98488 2.98487 2.87425 2.87425 2.07320 2.07648 2.07648 2.07320 1.86671 1.86844 1.90605 1.90604 1.86844 2.04135 1.85205 1.85932 1.94364 1.86026 1.93309 2.00667 1.85205 1.85933 1.94364 1.86027 1.93309 2.00666 1.96611 1.85540 1.85457 1.93661 1.91815 1.93073 1.96610 1.85458 1.85540 1.91814 1.93661 1.93073 2.93654 -1.37468 0.77449 -1.33149 0.64047 2.78964 0.79277 2.76473 -1.36928 -1.33149 0.64048 2.78964 2.93655 -1.37467 0.77449 0.79278 2.76475 -1.36927 1.02859 -1.04930 3.09289 -1.02808 -3.10596 1.03622 -3.13786 1.06744 -1.07356 1.02845 3.09276 -1.04943 -1.02821 1.03609 -3.10609 -3.13800 -1.07369 1.06731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000058 0.007465 0.002595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.663579e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 7 8 9 9 10 11 12 12 13 13 12 13 9 9 10 10 11 11 10 11 12 13 14 15 16 17 2.1938 2.1938 1.4202 1.4202 1.4389 1.4215 1.4389 1.4215 1.5796 1.5795 1.5209 1.521 1.0971 1.0988 1.0988 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 3 3 3 4 4 10 5 5 5 6 6 9 7 7 7 8 8 9 1 1 1 10 10 14 2 2 2 11 11 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 10 11 10 11 11 6 9 12 9 12 12 8 9 13 9 13 13 10 14 15 14 15 15 11 16 17 16 17 17 106.9704 107.0512 109.1849 109.2089 107.0617 116.9633 106.118 106.5424 111.3499 106.5942 110.7706 114.9526 106.121 106.5224 111.3628 106.5789 110.7651 114.9748 112.6521 106.309 106.2676 110.9566 109.8968 110.6176 112.6499 106.2635 106.3074 109.8959 110.9644 110.6182 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 10 10 10 5 5 5 6 6 6 9 9 9 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 6 12 5 6 12 5 6 12 7 8 13 7 8 13 7 8 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 168.4459 -78.5559 44.5915 -76.0765 36.9217 160.0691 45.6481 158.6463 -78.2063 -76.3498 36.6359 159.7794 168.1791 -78.8351 44.3084 45.3412 158.3269 -78.5296 58.9598 -60.0972 177.2445 -58.8829 -177.9399 59.4018 -179.7712 61.1718 -61.4865 58.9837 177.2611 -60.0752 -58.8674 59.4101 -177.9262 -179.7473 -61.4698 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.85285919999984 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1.04021 -0.00350 0.57034 -0.40248 0.19557 -0.73860 0.17903 0.19981 0.20635 -0.07836 -0.24930 -0.68467 -0.31743 0.54029 0.41503 -0.31793 0.38918 -0.51626 0.13606 -0.05512 -0.24975 0.32105 0.04383 -0.16896 -0.66175 -0.12725 0.01327 -0.33238 -0.36935 0.42121 0.16733 1.09332 0.44882 -0.52047 -0.95632 -0.55328 0.21069 0.50364 -0.27709 0.99072 1.17489 0.18523 1.09234 -0.37400 -1.04129 0.22159 -1.21713 0.09584 -0.01020 0.59825 0.13828 0.04650 0.20186 0.19416 0.16699 0.05999 -0.06217 0.08099 0.05816 0.09890 -0.10689 -0.00771 0.04788 -0.04617 -0.01431 -0.00979 -0.02837 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.03686 0.95575 0.75550 1.00184 1.07254 0.36870 0.73808 0.82894 0.02050 0.02396 0.02386 1.03686 0.95575 0.75562 1.00176 1.07250 0.36887 0.73798 0.82888 0.02050 0.02396 0.02386 1.13097 0.86126 1.02905 0.90522 1.41550 1.26622 1.25638 0.47027 0.40573 0.37656 1.13097 0.86126 1.02905 0.90522 1.41548 1.26646 1.25615 0.47026 0.40590 0.37641 1.13095 0.86130 1.02562 0.91035 1.41334 1.36092 1.16969 0.48807 0.44250 0.33064 1.13096 0.86127 1.02821 0.90983 1.23941 1.30190 1.39797 0.37325 0.39646 0.48041 1.13095 0.86130 1.02562 0.91035 1.41333 1.36110 1.16951 0.48807 0.44261 0.33052 1.13096 0.86127 1.02821 0.90983 1.23935 1.30189 1.39805 0.37322 0.39644 0.48046 1.17456 0.81380 0.79571 0.38248 0.94996 0.79629 0.68625 0.08615 0.07543 0.03112 1.17456 0.81387 0.79741 0.31657 0.82612 0.81350 0.79722 0.05743 -0.00414 0.04787 1.17456 0.81387 0.79741 0.31656 0.82608 0.81367 0.79710 0.05742 -0.00411 0.04786 1.17427 0.81429 0.71216 0.87720 0.83159 0.90897 0.92847 0.20391 0.24070 0.22131 1.17427 0.81429 0.71216 0.87719 0.83164 0.90887 0.92852 0.20396 0.24053 0.22143 0.50056 0.18722 0.49759 0.16875 0.49758 0.16875 0.50057 0.18722 -0.0004 -2.4235 -0.0009 2.4235 -105.4532 -104.8437 -103.2925 -0.0013 5.5534 -0.0006 -0.9234 -0.3139 1.2373 -0.0013 5.5534 -0.0006 0.0883 154.0231 0.0964 0.0393 28.1753 0.0199 0.0327 54.9043 0.0278 0.7017 -3823.6643 -1252.6424 -466.0282 0.2016 -189.2932 0.1609 -0.1282 -168.7575 -0.1514 -822.0704 -774.4334 -295.3711 -0.0101 -62.5738 0.0585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.85285919999984 AuxInfo=1/0/N:12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13)/rA:17IIFFFFFFCCCCCHHHH/rB:;;;;;;;s3s4;s5s6s9;s7s8s9;s1s10;s2s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.689870 0.000000 4.931916 5.524399 0.000000 5.525570 4.931126 2.282796 0.000000 3.383361 4.877222 3.633646 2.974151 0.000000 3.364629 6.559293 2.955489 2.597987 2.286236 0.000000 4.869964 3.383879 2.976223 3.633004 3.088135 4.288634 0.000000 6.554365 3.364322 2.594964 2.958331 4.291267 4.814870 2.286277 0.000000 4.598159 4.598260 1.420173 1.420173 2.420728 2.407968 2.420350 2.407661 0.000000 3.113842 5.409603 2.414039 2.447069 1.438926 1.421504 2.910610 3.834123 1.579590 0.000000 5.407277 3.113840 2.446640 2.414137 2.913615 3.835312 1.438925 1.421500 1.579512 2.693049 0.000000 2.193776 6.084848 2.834723 3.795425 2.444851 2.422265 2.993989 4.428530 2.614464 1.520944 3.423201 0.000000 6.087419 2.193782 3.794503 2.833070 3.001387 4.434516 2.445071 2.422214 2.614754 3.426725 1.520983 4.418542 0.000000 2.714432 5.515015 3.150541 4.229654 2.723364 3.373737 2.307947 4.150222 2.888028 2.170395 3.165522 1.097135 4.172655 0.000000 2.714889 6.748199 2.536992 4.014337 3.388267 2.681667 3.520656 4.582552 2.875073 2.158301 3.862884 1.098834 5.072616 1.805595 0.000000 6.752697 2.714836 4.011825 2.535794 3.528672 4.590592 3.388430 2.681651 2.875323 3.867416 2.158327 5.073771 1.098840 5.005727 5.630919 0.000000 5.520761 2.714390 4.230321 3.147288 2.316946 4.157742 2.723566 3.373728 2.888697 3.170696 2.170499 4.175499 1.097097 3.971787 5.007718 1.805575 0.000000 0.6462112 0.1176130 0.1075525 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3570 NPrTT= 18021 LenC2= 3437 LenP2D= 11998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T EigKep= 3.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -813.860000173028 -813.860879932601 -0.000879759572 -814.016954090254 -0.156074157654 -814.018876878862 -0.001922788608 -814.022393199669 -0.003516320807 -814.022577175018 -0.000183975349 -814.022580999866 -0.000003824848 -814.022581635684 -0.000000635818 -814.022581655823 -0.000000020139 -814.022581658555 -0.000000002732 -814.022581658732 -0.000000000177 -814.022581658770 -0.000000000037 -814.022581658769 0.000000000001 -814.022581659 13 7.959053097353e+02 -3.729597435789e+03 1.213566908699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193989. IVT= 79064 IEndB= 79064 NGot= 939524096 MDV= 890731648 LenX= 890731648 LenY= 890711607 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.43031839e-04 -9.53473081e-01 -3.51638220e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 53 9 9 9 9 9 9 6 6 6 6 6 1 1 1 1 -0.014793002 -0.007423448 0.002494067 0.014783862 -0.007422801 -0.002498451 -0.012026040 0.020785153 -0.056425757 0.012028369 0.020745021 0.056443687 0.021476443 -0.039422801 0.052026006 -0.039107298 0.048427088 -0.004472356 -0.021482789 -0.039378480 -0.052052980 0.039115440 0.048414658 0.004506785 -0.000002942 -0.031406212 -0.000013056 0.017643547 -0.008022197 -0.036278735 -0.017647698 -0.008044990 0.036266471 0.011379932 -0.005164639 -0.023190564 -0.011374376 -0.005180402 0.023189061 -0.000188408 0.005254373 0.003539754 0.001020966 0.001291628 0.007022474 -0.001018830 0.001295289 -0.007020578 0.000192826 0.005252761 -0.003535827 0.056443687 0.024756062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -814.056739125009 -814.056778498594 -0.000039373585 -814.056777842695 0.000000655899 -814.056779074837 -0.000001232141 -814.056779092677 -0.000000017841 -814.056779098079 -0.000000005402 -814.056779098284 -0.000000000205 -814.056779098317 -0.000000000033 -814.056779098302 0.000000000015 -814.056779098 9 7.947743654378e+02 -3.692124588836e+03 1.195827423051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193989. IVT= 79064 IEndB= 79064 NGot= 939524096 MDV= 890731648 LenX= 890731648 LenY= 890711607 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -24.336889 -24.336860 -24.326604 -24.326488 -24.321288 -24.321229 -10.140875 -10.133041 -10.132966 -9.988884 -9.988755 -1.205031 -1.180617 -1.174923 -1.143734 -1.129910 -1.128406 -0.799607 -0.773470 -0.723515 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0.06299 -0.02191 -0.07452 0.05587 -0.00734 -0.03614 -0.01989 0.08788 0.06567 0.00696 0.02308 0.05272 0.02972 -0.27383 0.38229 0.00721 -0.19378 0.07979 0.12140 0.07301 -0.01658 -0.09645 -0.08098 -0.65357 0.33712 0.44917 -0.38033 -0.90122 -1.34267 1.39815 0.70864 0.31346 0.63991 0.55546 -0.47915 -0.03659 -0.82592 0.21678 -0.19969 -0.12565 -0.44300 0.35039 -0.11951 -0.28475 0.58690 0.61862 -0.44972 0.25461 0.45878 -0.21638 -0.14520 -0.17419 0.25697 0.08289 -0.23833 0.35384 -0.33678 -0.36972 0.06409 -0.00391 -1.00280 0.02227 -0.07419 0.74621 0.41880 0.38155 -0.32540 0.44830 0.33071 0.08067 0.60990 -0.24859 -1.76180 -0.25418 -0.45422 -0.73142 -1.15461 1.73312 -0.83688 0.12499 -0.56276 0.33123 -0.41048 0.12112 0.02941 0.10565 0.16000 -0.06409 0.07975 0.02060 -0.11841 0.10833 -0.01483 0.01738 0.06658 -0.01412 0.04099 -0.00193 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.03764 0.95418 0.77991 0.96846 1.07060 0.43537 0.69451 0.83533 0.02040 0.02465 0.02367 1.03765 0.95418 0.78028 0.96832 1.07035 0.43599 0.69426 0.83486 0.02039 0.02464 0.02364 1.13103 0.86122 1.03121 0.91955 1.41952 1.28192 1.20396 0.48175 0.42930 0.38527 1.13103 0.86122 1.03120 0.91954 1.41937 1.28297 1.20308 0.48171 0.42985 0.38477 1.13102 0.86126 1.02796 0.92310 1.39832 1.24303 1.26607 0.49212 0.40778 0.42165 1.13104 0.86123 1.03074 0.92271 1.27441 1.29033 1.34052 0.41559 0.42483 0.45440 1.13102 0.86126 1.02793 0.92314 1.39802 1.24295 1.26653 0.49187 0.40772 0.42198 1.13104 0.86123 1.03074 0.92272 1.27499 1.29061 1.33966 0.41581 0.42498 0.45398 1.17475 0.81372 0.79184 0.44500 0.93787 0.76597 0.65959 0.05834 0.09193 0.01437 1.17478 0.81380 0.79621 0.37572 0.81865 0.72855 0.80929 0.03273 0.00195 0.07359 1.17478 0.81380 0.79622 0.37574 0.81890 0.72860 0.80900 0.03245 0.00205 0.07378 1.17431 0.81430 0.71647 0.86352 0.83011 0.92715 0.89063 0.21421 0.26747 0.15067 1.17431 0.81430 0.71648 0.86335 0.83008 0.92708 0.89069 0.21408 0.26742 0.15081 0.50050 0.16566 0.50053 0.17501 0.50052 0.17496 0.50054 0.16585 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I I F F F F F F C C C C C H H H H 0.155299 0.155442 -0.144722 -0.144752 -0.172317 -0.145789 -0.172423 -0.145759 0.246636 0.374720 0.374664 -0.848839 -0.848597 0.333839 0.324460 0.324524 0.333613 0.00000 4.49878277e-03 -4.08429835e-01 2.09289673e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0114 -1.0381 0.0005 1.0382 -103.1520 -105.8058 -102.0720 -0.0036 7.3417 -0.0007 0.5246 -2.1292 1.6046 -0.0036 7.3417 -0.0007 0.2632 180.0682 0.3167 0.0903 35.8695 0.0762 0.0774 62.1395 0.0962 2.8229 -4155.4413 -1197.2621 -553.8610 0.4514 -308.2795 0.3554 -0.6548 -307.0571 -0.7699 -843.4440 -844.2059 -299.8060 0.0128 -101.8704 0.1137 0 -814.0567791 3.562E-9 6.282E-5 0.3900078,-1.5830097,1.1930019,-0.0026437,5.4583766,-0.0005337 C01 [X(C5H4F6I2)] 0.0044988 -0.4084298 0.0002093 @ -0.000010267 0.000002326 -0.000002901 -0.000003054 -0.000005892 0.000000736 -0.000058708 0.000072536 0.000004053 -0.000010871 0.000069148 0.000013652 0.000029951 0.000112322 -0.000046816 -0.000019989 0.000049428 0.000029455 0.000136942 0.000062001 0.000046482 0.000082909 0.000008825 -0.000025079 -0.000044881 -0.000149739 0.000004353 0.000184281 -0.000159433 -0.000043422 -0.000155207 -0.000101155 0.000055674 -0.000039372 0.000021979 -0.000038780 0.000010963 0.000034812 -0.000010244 -0.000067308 0.000022318 0.000024777 -0.000023540 -0.000014211 -0.000002771 0.000010451 -0.000018164 -0.000005269 -0.000022301 -0.000007102 -0.000003901 427.85285919999984 AuxInfo=1/0/N:12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13)/rA:17IIFFFFFFCCCCCHHHH/rB:;;;;;;;s3s4;s5s6s9;s7s8s9;s1s10;s2s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000271256 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H4F6I2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 427.85285919999984 0 1 AuxInfo=1/0/N:12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13)/rA:17IIFFFFFFCCCCCHHHH/rB:;;;;;;;s3s4;s5s6s9;s7s8s9;s1s10;s2s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10879.inp" -scrdir="/scratch/" chk=000271256-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 000271256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 127 19 19 19 19 19 19 12 12 12 12 12 1 1 1 1 126.9004000 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 5 1 1 1 1 1 1 0 0 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 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| 0.000268 0.000100 0.022958 0.007810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.240458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.4659928231 140 318 140 51 51 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.85285919999984 AuxInfo=1/0/N:12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13)/rA:17IIFFFFFFCCCCCHHHH/rB:;;;;;;;s3s4;s5s6s9;s7s8s9;s1s10;s2s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.689870 0.000000 4.931916 5.524399 0.000000 5.525571 4.931126 2.282796 0.000000 3.383360 4.877223 3.633647 2.974152 0.000000 3.364629 6.559294 2.955490 2.597988 2.286237 0.000000 4.869963 3.383879 2.976223 3.633004 3.088135 4.288634 0.000000 6.554364 3.364321 2.594964 2.958331 4.291267 4.814870 2.286277 0.000000 4.598159 4.598261 1.420173 1.420174 2.420728 2.407968 2.420350 2.407661 0.000000 3.113842 5.409604 2.414039 2.447070 1.438926 1.421504 2.910610 3.834124 1.579591 0.000000 5.407276 3.113840 2.446640 2.414137 2.913615 3.835312 1.438925 1.421499 1.579512 2.693049 0.000000 2.193777 6.084849 2.834723 3.795425 2.444850 2.422265 2.993988 4.428530 2.614464 1.520943 3.423201 0.000000 6.087419 2.193782 3.794503 2.833070 3.001388 4.434517 2.445071 2.422214 2.614754 3.426726 1.520983 4.418542 0.000000 2.714433 5.515016 3.150541 4.229654 2.723364 3.373737 2.307946 4.150222 2.888028 2.170396 3.165522 1.097135 4.172655 0.000000 2.714889 6.748200 2.536992 4.014337 3.388266 2.681666 3.520656 4.582553 2.875073 2.158300 3.862884 1.098834 5.072616 1.805595 0.000000 6.752697 2.714836 4.011825 2.535794 3.528673 4.590593 3.388430 2.681650 2.875324 3.867417 2.158327 5.073771 1.098840 5.005727 5.630919 0.000000 5.520760 2.714390 4.230321 3.147288 2.316946 4.157743 2.723566 3.373728 2.888697 3.170696 2.170499 4.175500 1.097097 3.971787 5.007718 1.805575 0.000000 C5H4F6I2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.85285919999984 AuxInfo=1/0/N:12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13)/rA:17IIFFFFFFCCCCCHHHH/rB:;;;;;;;s3s4;s5s6s9;s7s8s9;s1s10;s2s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.6462112 0.1176130 0.1075525 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= 3570 NPrTT= 18021 LenC2= 3437 LenP2D= 11998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T EigKep= 3.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -813.873997870343 -813.836117737527 0.037880132815 -814.045498219790 -0.209380482263 -814.051209115660 -0.005710895870 -814.056551791883 -0.005342676223 -814.056825653373 -0.000273861490 -814.056832148070 -0.000006494697 -814.056834430193 -0.000002282123 -814.056834462796 -0.000000032603 -814.056834482768 -0.000000019973 -814.056834483486 -0.000000000718 -814.056834483563 -0.000000000077 -814.056834483558 0.000000000005 -814.056834484 13 7.947743259863e+02 -3.692124297946e+03 1.195827144653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194213. IVT= 79288 IEndB= 79288 NGot= 939524096 MDV= 890731424 LenX= 890731424 LenY= 890711383 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523782 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120368. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.41D-15 1.85D-09 XBig12= 1.65D+02 6.65D+00. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.41D-15 1.85D-09 XBig12= 2.63D+01 7.84D-01. 51 vectors produced by pass 2 Test12= 8.41D-15 1.85D-09 XBig12= 2.44D-01 1.10D-01. 51 vectors produced by pass 3 Test12= 8.41D-15 1.85D-09 XBig12= 4.92D-04 3.06D-03. 45 vectors produced by pass 4 Test12= 8.41D-15 1.85D-09 XBig12= 1.61D-07 4.14D-05. 4 vectors produced by pass 5 Test12= 8.41D-15 1.85D-09 XBig12= 1.49D-11 4.27D-07. 2 vectors produced by pass 6 Test12= 8.41D-15 1.85D-09 XBig12= 4.43D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.364 0.012 82.619 -8.927 -0.010 65.930 204.430 0.023 145.011 -25.309 0.000 114.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657.200S 2018-03-16T04:02:20.000+01:00 -24.33690 -24.33687 -24.32662 -24.32650 -24.32129 -24.32123 -10.14088 -10.13304 -10.13296 -9.98888 -9.98875 -1.20504 -1.18062 -1.17493 -1.14374 -1.12992 -1.12841 -0.79961 -0.77347 -0.72351 -0.67419 -0.63693 -0.61492 -0.59242 -0.55964 -0.55651 -0.53746 -0.51866 -0.51855 -0.49248 -0.48243 -0.44303 -0.43831 -0.42555 -0.41331 -0.40322 -0.39395 -0.39110 -0.38878 -0.38818 -0.37536 -0.37287 -0.37226 -0.36457 -0.36261 -0.35361 -0.33333 -0.25380 -0.25359 -0.25015 -0.24989 -0.11674 -0.10542 -0.05991 -0.03800 -0.00396 0.00011 0.02704 0.02737 0.03727 0.03921 0.04937 0.05029 0.05758 0.05810 0.09676 0.10810 0.10959 0.12905 0.13277 0.14207 0.17161 0.18208 0.23016 0.24456 0.25211 0.26447 0.27476 0.27574 0.30964 0.31816 0.33752 0.36637 0.38202 0.38477 0.40072 0.45830 0.48135 0.55277 0.63896 0.67329 0.71195 0.72136 0.73447 0.74984 0.75383 0.77179 0.79265 0.79299 0.81126 0.82396 0.87349 0.88225 0.88430 0.91089 0.94764 0.95437 0.99478 1.01574 1.02581 1.03127 1.06136 1.08207 1.09302 1.12231 1.12300 1.15661 1.19334 1.19999 1.22299 1.23446 1.80339 1.85403 1.88872 1.99844 2.00957 2.02151 12.34661 12.57796 22.21617 22.36544 22.42852 22.50847 22.53552 52.89604 52.92770 52.93774 52.96674 52.97617 52.98400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I I F F F F F F C C C C C H H H H 0.155251 0.155394 -0.144707 -0.144735 -0.172287 -0.145757 -0.172394 -0.145729 0.247171 0.374256 0.374211 -0.848619 -0.848385 0.333812 0.324432 0.324497 0.333588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I I F F F F F F C C C C C 0.155251 0.155394 -0.144707 -0.144735 -0.172287 -0.145757 -0.172394 -0.145729 0.247171 0.374256 0.374211 -0.190375 -0.190300 0.00000 -4.57142017e-03 -4.08364879e-01 -3.56468197e-04 1.37363973e+02 1.21661783e-02 8.26191922e+01 -8.92745407e+00 -1.03903202e-02 6.59301254e+01 -3.1203 0.0005 0.0007 0.0009 4.1560 8.0309 23.0168 48.4671 53.8590 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 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 22.9737 48.4542 53.8413 64.9956 97.6803 116.7128 130.7264 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