Gaussian 09 GINC-KIMIK2020 CBGUSER 000074125 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 209.07301599999988 0 1 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,13.2,14.1/rA:14FFFFFO1N2C3C3C3C3C3C3C2/rB:;;;;;;s7;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14610.inp" -scrdir="/scratch/" chk=000074125.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 000074125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 19 19 19 19 16 14 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 0 2 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 7 8 8 9 10 11 12 9 10 11 12 13 14 8 14 9 10 12 11 13 13 1.3404 1.3403 1.3392 1.3392 1.3394 1.1767 1.3987 1.1792 1.3948 1.3949 1.395 1.3948 1.3948 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 9 1 1 8 2 2 8 3 3 10 4 4 9 5 5 11 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 9 10 10 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 112.698 120.0037 119.9913 120.005 120.4288 119.5756 119.9955 120.4263 119.5743 119.9994 120.0056 119.9961 119.9983 120.0112 119.9928 119.996 119.9905 120.0037 120.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 6 6 14 14 7 7 4 4 -1 -2 180.0147 estimate D2E/DX2|estimate D2E/DX2 180.0108 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 14 14 7 7 10 10 7 7 9 9 1 1 8 8 2 2 8 8 3 3 10 10 4 4 9 9 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 9 10 1 12 1 12 2 11 2 11 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 11 -89.9941 90.1016 0.0946 -179.892 179.9989 0.0123 -0.0901 179.8986 -179.9943 -0.0056 -0.0391 -180.0 179.9476 -0.0133 -0.0522 179.9888 179.959 0.0 0.1212 -179.96 -179.9198 -0.001 -0.0345 -179.9533 179.9264 0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 14 14 14 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= 19600 LenC2= 3220 LenP2D= 11611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.33D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00935 0.01724 0.02142 0.02155 0.02156 0.02157 0.02157 0.02160 0.02168 0.02195 0.02439 0.04467 0.15270 0.23915 0.24992 0.25000 0.25000 0.25001 0.25002 0.25015 0.25028 0.25576 0.41984 0.42671 0.44152 0.46256 0.46497 0.46512 0.47639 0.52778 0.57133 0.57352 0.57380 0.57631 1.13400 1.21311 RFO step: Lambda=-8.26940010D-07. 1 0.00016333 0.00053669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000695 0.000104 0.003718 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.974738e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 7 8 8 9 10 11 12 9 10 11 12 13 14 8 14 9 10 12 11 13 13 1.3876 1.3877 1.3862 1.3862 1.3849 1.2144 1.3601 1.2094 1.4222 1.4222 1.4058 1.4058 1.4094 1.4094 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0|-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 8 7 7 9 1 1 8 2 2 8 3 3 10 4 4 9 5 5 11 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 9 10 10 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 179.8959 121.4037 121.3962 117.2001 118.9253 119.4847 121.59 118.9249 119.4836 121.5915 120.1413 119.8897 119.969 120.1413 119.8904 119.9683 120.1573 120.1616 119.6811 -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|-DE/DX = 0.0 A20 6 14 7 4 -1 180.0783 -DE/DX|=|-0.0002 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 14 14 7 7 10 10 7 7 9 9 1 1 8 8 2 2 8 8 3 3 10 10 4 4 9 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 9 10 1 12 1 12 2 11 2 11 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 -90.1962 89.8443 0.0328 -179.9578 179.9939 0.0033 -0.0334 179.9569 -179.9945 -0.0042 0.0083 -179.989 179.9988 0.0015 -0.0069 179.9906 -179.9971 0.0003 0.0172 -179.9979 -179.9802 0.0046 -0.018 -180.0029 179.9793 -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 0 209.07301599999988 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,13.2,14.1/rA:14FFFFFO1N2C3C3C3C3C3C3C2/rB:;;;;;;s7;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;/rC:;;;;;;;;;;;;;; 0.000000 4.747400 0.000000 5.469391 2.726045 0.000000 2.726404 5.469190 4.735400 0.000000 4.731948 4.731466 2.733863 2.734135 0.000000 3.980332 3.982584 6.004786 6.004193 6.796644 0.000000 2.773576 2.773385 4.787114 4.787318 5.527720 2.355893 0.000000 2.373956 2.373985 3.638001 3.637968 4.129071 3.170227 1.398651 0.000000 1.340382 3.642206 4.129037 2.368185 3.638266 3.900601 2.419208 1.394758 0.000000 3.642355 1.340279 2.367981 4.128940 3.637955 3.901821 2.419205 1.394928 2.416000 0.000000 4.130166 2.363722 1.339229 3.637861 2.367970 5.056011 3.693968 2.415981 2.789809 1.394814 0.000000 2.363980 4.129982 3.637918 1.339212 2.368199 5.055236 3.694073 2.415937 1.394989 2.789728 2.416000 0.000000 3.635785 3.635485 2.367852 2.367870 1.339443 5.543300 4.188278 2.789629 2.416048 2.415853 1.394796 1.394879 0.000000 3.222432 3.223741 5.301397 5.301154 6.082247 1.176730 1.179163 2.149290 3.024933 3.025718 4.268697 4.268283 4.769990 0.000000 0.9287699 0.5925476 0.3878443 -18.86258 -14.07975 -10.07603 -10.04925 -10.04859 -10.04854 -10.04808 -10.04803 -10.02284 -1.20010 -1.19534 -1.18961 -1.18189 -1.17658 -1.08387 -0.98552 -0.86690 -0.76118 -0.75144 -0.66168 -0.64129 -0.58655 -0.57980 -0.55751 -0.53086 -0.52344 -0.50885 -0.50532 -0.50501 -0.47843 -0.46729 -0.46656 -0.45604 -0.44551 -0.43186 -0.42399 -0.40444 -0.39690 -0.38629 -0.38085 -0.36023 -0.35955 -0.32178 -0.29965 -0.26172 -0.25989 -0.08539 -0.08341 -0.08108 -0.05161 -0.01830 0.01578 0.01685 0.06022 0.06899 0.11093 0.13231 0.18111 0.19898 0.19983 0.21241 0.21502 0.22749 0.23186 0.24066 0.25909 0.28323 0.30515 0.32454 0.33261 0.33709 0.34692 0.34941 0.35634 0.36178 0.36509 0.39687 0.41104 0.44124 0.45757 0.47123 0.48897 0.50225 0.51711 0.52216 0.55745 0.56040 0.56629 0.64494 0.71091 0.73573 0.74502 0.79336 0.79933 0.80492 0.81443 0.84121 0.87348 0.87518 0.91274 0.91803 0.93278 0.94956 0.95741 0.97905 1.01727 1.02667 1.03166 1.06858 1.08687 1.09575 1.12317 1.13638 1.30237 1.39045 1.54151 1.82397 1.87646 1.89419 1.95973 1.99649 22.15187 22.38687 22.43488 22.44565 22.54961 22.55192 22.69802 31.45497 41.40724 52.90516 52.92807 52.94002 52.96555 52.98343 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 -24.33708 -24.33707 -24.33515 -24.33447 -24.33446 -18.86258 -14.07975 -10.07603 -10.04925 -10.04859 -10.04854 -10.04808 -10.04803 -10.02284 -1.20010 -1.19534 -1.18961 -1.18189 -1.17658 -1.08387 -0.98552 -0.86690 -0.76118 -0.75144 -0.66168 -0.64129 -0.58655 -0.57980 -0.55751 -0.53086 -0.52344 -0.50885 -0.50532 -0.50501 -0.47843 -0.46729 -0.46656 -0.45604 -0.44551 -0.43186 -0.42399 -0.40444 -0.39690 -0.38629 -0.38085 -0.36023 -0.35955 -0.32178 -0.29965 -0.26172 -0.25989 -0.08539 -0.08341 -0.08108 -0.05161 -0.01830 0.01578 0.01685 0.06022 0.06899 0.11093 0.13231 0.18111 0.19898 0.19983 0.21241 0.21502 0.22749 0.23186 0.24066 0.25909 0.28323 0.30515 0.32454 0.33261 0.33709 0.34692 0.34941 0.35634 0.36178 0.36509 0.39687 0.41104 0.44124 0.45757 0.47123 0.48897 0.50225 0.51711 0.52216 0.55745 0.56040 0.56629 0.64494 0.71091 0.73573 0.74502 0.79336 0.79933 0.80492 0.81443 0.84121 0.87348 0.87518 0.91274 0.91803 0.93278 0.94956 0.95741 0.97905 1.01727 1.02667 1.03166 1.06858 1.08687 1.09575 1.12317 1.13638 1.30237 1.39045 1.54151 1.82397 1.87646 1.89419 1.95973 1.99649 22.15187 22.38687 22.43488 22.44565 22.54961 22.55192 22.69802 31.45497 41.40724 52.90516 52.92807 52.94002 52.96555 52.98343 0.57373 0.08207 0.00016 -0.00009 0.00023 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.04722 0.07337 0.07690 0.06352 -0.03446 0.00240 0.01024 0.01746 0.01362 0.02627 0.01438 -0.02511 0.01584 0.00174 0.02525 -0.01191 -0.01883 -0.00904 0.01208 0.00202 -0.00002 -0.00013 -0.00107 0.00321 0.00018 0.00005 -0.00011 0.00118 0.00104 -0.00044 0.00032 -0.00060 -0.00020 0.00000 0.00166 0.00008 0.00010 0.00291 0.00012 0.01128 0.01700 -0.00568 0.02784 0.01614 -0.00760 -0.02352 -0.00421 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0.00001 -0.01095 0.00001 0.00001 0.00018 0.00011 0.00012 -0.00100 0.00171 -0.00343 0.00122 0.00040 0.00250 0.00010 0.00045 0.00230 0.01115 0.00001 -0.01008 -0.00002 0.00108 -0.00280 0.01004 -0.02734 -0.03306 0.00006 0.04040 -0.00003 -0.07495 -0.00004 0.00690 0.02263 -0.00001 -0.02192 -0.00126 0.02861 -0.02932 0.10142 0.00015 0.00002 0.03794 -0.00001 -0.00370 -0.00379 0.00000 -0.00002 0.00114 -0.00007 0.02709 0.01892 0.00002 -0.00011 0.01489 0.00254 -0.00017 0.00830 -0.15630 0.00056 -0.00442 -0.30866 -0.06276 -0.18781 0.04115 0.00026 0.73103 -0.00653 -0.60545 -0.56944 -0.00078 0.18034 2.02381 -0.54560 0.00010 0.00020 0.96371 -0.43760 -0.28440 0.00012 -0.00334 0.00060 0.00184 -0.69966 -0.09825 0.00037 -0.09607 -0.00054 -0.75886 0.09740 -0.11702 -0.00086 0.00261 -0.45022 -0.20395 -0.00329 -0.67211 -0.21623 0.00156 -0.00049 -0.62890 0.64389 -0.40385 0.00067 0.92065 0.00092 1.37521 0.01767 -0.44853 0.00086 0.31580 0.15307 -0.00420 -1.99407 -0.00104 -1.68863 -0.00157 -0.59175 -0.53261 0.00314 -0.02117 -0.01862 -0.59183 0.00004 1.06363 -0.36838 0.03149 -0.00028 0.15804 -0.00049 -0.09902 0.19419 0.00015 0.01237 -0.01101 0.00017 -0.01937 -0.10262 0.13337 -0.03036 -0.01019 -0.00002 -0.01498 0.00003 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13095 0.86131 1.02919 0.90740 1.35496 1.18125 1.39830 0.43638 0.33872 0.48153 1.13095 0.86131 1.02919 0.90738 1.35523 1.18107 1.39826 0.43649 0.33857 0.48150 1.13096 0.86130 1.02929 0.91006 1.35385 1.18039 1.39895 0.43470 0.34544 0.48313 1.13096 0.86130 1.02929 0.91006 1.35392 1.18022 1.39904 0.43473 0.34533 0.48317 1.13096 0.86130 1.02925 0.91153 1.10787 1.43653 1.38827 0.30801 0.47399 0.47729 1.13258 0.85904 0.99576 0.81557 1.09828 1.20094 1.07589 0.28781 0.38613 0.23265 1.15936 0.83073 0.85660 0.69161 0.92733 1.08747 1.05057 -0.06317 0.28824 0.18560 1.17417 0.81406 0.74765 0.38972 0.82930 0.94149 0.88038 -0.05748 -0.00590 0.25157 1.17425 0.81399 0.76913 0.25554 0.89520 0.77782 0.90466 0.04782 0.03935 0.17989 1.17425 0.81399 0.76914 0.25544 0.89539 0.77767 0.90467 0.04777 0.03937 0.17987 1.17424 0.81407 0.76919 0.26366 0.89944 0.77560 0.90751 0.04859 0.02919 0.19758 1.17424 0.81407 0.76917 0.26382 0.89948 0.77542 0.90753 0.04851 0.02917 0.19766 1.17424 0.81408 0.76884 0.26563 0.72382 0.95886 0.90021 0.02594 0.09848 0.19380 1.17444 0.81405 0.79479 0.21187 0.84179 0.84778 0.88537 0.08495 0.12721 0.13550 0.1332 -0.0003 0.2474 0.2810 -82.8636 -82.2778 -75.0140 -0.0026 0.4658 0.0013 -2.8118 -2.2260 5.0378 -0.0026 0.4658 0.0013 1.5145 0.0014 0.3128 4.8841 -0.0082 15.2251 -12.6524 0.0037 -1.6853 0.0105 -1778.4113 -983.7723 -160.8347 -0.0270 46.0091 -0.0003 0.0014 7.8472 0.0065 -448.8012 -334.6160 -175.6552 0.0096 -5.3485 0.0050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.07301599999988 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,13.2,14.1/rA:14FFFFFO1N2C3C3C3C3C3C3C2/rB:;;;;;;s7;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;/rC:;;;;;;;;;;;;;; 0.000000 4.839158 0.000000 5.583398 2.784864 0.000000 2.784911 5.583424 4.839453 0.000000 4.834820 4.834749 2.795944 2.796045 0.000000 4.537972 4.535874 7.050266 7.051661 8.023661 0.000000 2.802590 2.802396 4.846195 4.846349 5.599857 2.423806 0.000000 2.420193 2.420169 3.730156 3.730209 4.239766 3.783895 1.360091 0.000000 1.387641 3.697886 4.195773 2.419750 3.703419 4.685391 2.426603 1.422220 0.000000 3.697864 1.387660 2.419719 4.195780 3.703366 4.684365 2.426478 1.422181 2.427842 0.000000 4.197153 2.412904 1.386246 3.703574 2.421869 6.054168 3.712516 2.468516 2.809528 1.405798 0.000000 2.412928 4.197174 3.703564 1.386250 2.421917 6.054992 3.712621 2.468558 1.405828 2.809531 2.437205 0.000000 3.701265 3.701262 2.419776 2.419783 1.384893 6.638768 4.214964 2.854874 2.437660 2.437647 1.409393 1.409388 0.000000 3.569041 3.568758 5.924889 5.925104 6.809270 1.214393 1.209414 2.569504 3.526108 3.525956 4.871109 4.871245 5.424377 0.000000 0.9795540 0.4849024 0.3243443 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= 136 136 136 136 136 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 19600 LenC2= 3169 LenP2D= 11342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.37D-04 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -894.807615610214 -894.788163338617 0.019452271597 -894.884554339154 -0.096391000537 -894.853295267518 0.031259071636 -894.906867490134 -0.053572222616 -894.909178543719 -0.002311053585 -894.909362869789 -0.000184326071 -894.909365807630 -0.000002937841 -894.909366439658 -0.000000632027 -894.909297114599 0.000069325059 -894.909297246507 -0.000000131908 -894.909297188095 0.000000058412 -894.909297262456 -0.000000074361 -894.909297269744 -0.000000007289 -894.909297270028 -0.000000000284 -894.909297270017 0.000000000012 -894.909297270030 -0.000000000013 -894.909297270 17 8.924437244943e+02 -3.900597304849e+03 1.219080119117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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. Integral accuracy reduced to 1.0D-05 until final iterations. 5.24075226e-02 -1.02986552e-04 9.73317068e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 9 9 9 9 9 8 7 6 6 6 6 6 6 6 0.020013129 0.033056343 0.003789440 0.020041805 -0.033142837 0.003789678 -0.020010882 -0.034323913 -0.004379158 -0.019974190 0.034351396 -0.004395457 -0.038336966 0.000029789 -0.008273136 0.037283736 0.000020502 -0.040853321 -0.055860378 -0.000059628 0.092730746 -0.018738972 -0.000119260 0.017229903 -0.019991945 -0.022008500 -0.001819237 -0.019827428 0.022183389 -0.001760981 0.011775311 0.019042048 0.002709658 0.011798185 -0.019122110 0.002792763 0.022629478 0.000051929 0.005043798 0.069199119 0.000040851 -0.066604696 0.092730746 0.029171894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.954113444966 -894.954150319039 -0.000036874073 -894.954147310217 0.000003008822 -894.954151629189 -0.000004318972 -894.954151673820 -0.000000044631 -894.954151679309 -0.000000005489 -894.954151683905 -0.000000004597 -894.954151684164 -0.000000000259 -894.954151684170 -0.000000000006 -894.954151684191 -0.000000000022 -894.954151684 10 8.912027554658e+02 -3.833359438411e+03 1.186369305113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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 -24.335667 -24.335550 -24.335539 -24.334204 -24.334202 -18.845925 -14.087256 -10.080543 -10.060848 -10.059829 -10.059758 -10.059019 -10.059011 -10.044606 -1.178820 -1.173955 -1.169239 -1.162246 -1.158333 -1.045304 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13101 0.86127 1.03097 0.91645 1.34402 1.16658 1.40063 0.44041 0.35683 0.49172 1.13101 0.86127 1.03097 0.91645 1.34411 1.16647 1.40063 0.44046 0.35679 0.49172 1.13101 0.86126 1.03185 0.91695 1.34442 1.16175 1.40325 0.43914 0.35857 0.49199 1.13101 0.86126 1.03185 0.91695 1.34451 1.16165 1.40326 0.43918 0.35853 0.49199 1.13101 0.86126 1.03195 0.91753 1.07195 1.43548 1.40177 0.31747 0.47616 0.49067 1.13264 0.85899 0.99513 0.84200 1.02820 1.16601 1.15315 0.19146 0.38710 0.38335 1.15882 0.83154 0.80990 0.50588 0.97664 1.12700 1.08256 -0.32288 0.36873 0.35555 1.17417 0.81431 0.75061 0.28420 0.82857 0.92765 0.88900 0.04570 -0.13213 0.22775 1.17436 0.81400 0.77087 0.31451 0.88129 0.75599 0.89368 0.06765 0.02578 0.19522 1.17436 0.81400 0.77087 0.31448 0.88137 0.75592 0.89369 0.06772 0.02577 0.19521 1.17433 0.81412 0.76687 0.30334 0.88549 0.75983 0.89943 0.03112 0.02031 0.20878 1.17433 0.81412 0.76687 0.30336 0.88554 0.75977 0.89943 0.03114 0.02030 0.20879 1.17433 0.81413 0.76717 0.30845 0.70100 0.94314 0.89768 0.01637 0.06927 0.20726 1.17437 0.81467 0.77528 0.32685 0.94772 0.79547 0.80916 0.14467 0.13249 0.12947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F F F O N C C C C C C C -0.139888 -0.139892 -0.140191 -0.140193 -0.135267 -0.138035 0.106265 0.190165 0.106646 0.106605 0.136376 0.136358 0.101200 -0.050148 0.00000 -1.42312513e-01 9.08662157e-04 4.99732448e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3617 0.0023 0.0127 0.3620 -91.8949 -83.7069 -71.6331 0.0123 0.6512 0.0051 -9.4832 -1.2953 10.7785 0.0123 0.6512 0.0051 -49.3874 -0.0058 0.0884 6.6751 0.0601 1.5627 -0.9627 0.0013 -0.2127 -0.0055 -2637.3006 -1024.9949 -63.7292 0.5586 49.8912 0.2596 0.2316 32.0299 0.1868 -539.3306 -358.0930 -164.8071 0.0699 11.8761 0.0830 0 -894.9541517 6.94E-9 1.355E-4 -7.0505467,-0.9630222,8.0135689,0.0091551,0.4841869,0.0037633 C01 [X(C7F5N1O1)] -0.1423125 0.0009087 0.0049973 @ 0.000055980 0.000088442 -0.000003488 0.000049726 -0.000078479 -0.000002580 0.000017423 0.000009779 0.000002832 0.000018905 -0.000011512 0.000003393 0.000024962 0.000005144 0.000001038 -0.000225390 0.000087920 0.000079382 0.000506240 0.000051243 -0.000029951 0.000292182 0.000043287 0.000056995 -0.000158702 -0.000139410 -0.000000806 -0.000146113 0.000100488 -0.000001038 0.000021070 -0.000011601 -0.000002886 0.000041514 0.000016815 -0.000003067 -0.000027530 -0.000007706 0.000000560 -0.000470266 -0.000154409 -0.000100383 209.07301599999988 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,13.2,14.1/rA:14FFFFFO1N2C3C3C3C3C3C3C2/rB:;;;;;;s7;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000074125 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7F5NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 209.07301599999988 0 1 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,13.2,14.1/rA:14FFFFFO1N2C3C3C3C3C3C3C2/rB:;;;;;;s7;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2135.inp" -scrdir="/scratch/" chk=000074125-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 000074125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 19 19 19 19 16 14 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 0 2 0 0 0 0 0 0 0 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| 0.000507 0.000136 0.003202 0.000894 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -6.931629e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.8332429932 140 336 140 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.07301599999988 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,13.2,14.1/rA:14FFFFFO1N2C3C3C3C3C3C3C2/rB:;;;;;;s7;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;/rC:;;;;;;;;;;;;;; 0.000000 4.839158 0.000000 5.583398 2.784863 0.000000 2.784911 5.583424 4.839454 0.000000 4.834821 4.834749 2.795944 2.796046 0.000000 4.537972 4.535873 7.050265 7.051661 8.023660 0.000000 2.802590 2.802396 4.846194 4.846349 5.599857 2.423806 0.000000 2.420193 2.420169 3.730156 3.730209 4.239767 3.783894 1.360091 0.000000 1.387642 3.697886 4.195772 2.419750 3.703419 4.685391 2.426603 1.422220 0.000000 3.697865 1.387660 2.419719 4.195781 3.703366 4.684365 2.426478 1.422181 2.427841 0.000000 4.197153 2.412904 1.386245 3.703574 2.421868 6.054168 3.712516 2.468516 2.809528 1.405799 0.000000 2.412928 4.197174 3.703563 1.386250 2.421917 6.054992 3.712622 2.468558 1.405828 2.809531 2.437204 0.000000 3.701265 3.701261 2.419776 2.419784 1.384893 6.638767 4.214964 2.854873 2.437659 2.437647 1.409393 1.409387 0.000000 3.569041 3.568758 5.924889 5.925104 6.809270 1.214393 1.209414 2.569503 3.526108 3.525955 4.871109 4.871245 5.424377 0.000000 C7F5NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.07301599999988 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,13.2,14.1/rA:14FFFFFO1N2C3C3C3C3C3C3C2/rB:;;;;;;s7;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;/rC:;;;;;;;;;;;;;; 0.9795540 0.4849024 0.3243444 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= 19600 LenC2= 3169 LenP2D= 11342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.37D-04 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -894.847574670624 -894.689233319845 0.158341350779 -894.856370418415 -0.167137098570 -894.939279277052 -0.082908858637 -894.949753174017 -0.010473896965 -894.953795668083 -0.004042494066 -894.954153749328 -0.000358081245 -894.954167697604 -0.000013948276 -894.954173583984 -0.000005886380 -894.954149806170 0.000023777814 -894.954149606171 0.000000199999 -894.954149909308 -0.000000303138 -894.954149986447 -0.000000077139 -894.954150013580 -0.000000027133 -894.954150015019 -0.000000001439 -894.954150015047 -0.000000000028 -894.954150015030 0.000000000017 -894.954150015 17 8.912027618782e+02 -3.833359480087e+03 1.186369325201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194207. IVT= 79282 IEndB= 79282 NGot= 939524096 MDV= 890731430 LenX= 890731430 LenY= 890711389 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50119498. 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. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.01D-14 2.22D-09 XBig12= 4.58D+02 1.69D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.01D-14 2.22D-09 XBig12= 1.62D+02 3.97D+00. 42 vectors produced by pass 2 Test12= 1.01D-14 2.22D-09 XBig12= 2.63D+00 3.49D-01. 42 vectors produced by pass 3 Test12= 1.01D-14 2.22D-09 XBig12= 5.03D-03 1.19D-02. 42 vectors produced by pass 4 Test12= 1.01D-14 2.22D-09 XBig12= 4.17D-06 3.77D-04. 19 vectors produced by pass 5 Test12= 1.01D-14 2.22D-09 XBig12= 2.56D-09 6.91D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 2.22D-09 XBig12= 8.05D-13 1.62D-07. 1 vectors produced by pass 7 Test12= 1.01D-14 2.22D-09 XBig12= 1.58D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 232 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.804 -0.004 87.469 -0.018 0.000 32.927 354.883 -0.032 189.588 -0.086 0.000 45.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT423.900S Tue Jun 6 20:20:33 2017 -24.33567 -24.33555 -24.33554 -24.33420 -24.33420 -18.84592 -14.08726 -10.08054 -10.06085 -10.05983 -10.05976 -10.05902 -10.05901 -10.04461 -1.17882 -1.17395 -1.16924 -1.16225 -1.15833 -1.04530 -0.94159 -0.86826 -0.78206 -0.75525 -0.68516 -0.63797 -0.59941 -0.56973 -0.55392 -0.52808 -0.51641 -0.50163 -0.49434 -0.49350 -0.45867 -0.45850 -0.45410 -0.43642 -0.43614 -0.42161 -0.41540 -0.39745 -0.39217 -0.38333 -0.38104 -0.36420 -0.36351 -0.31859 -0.29804 -0.27063 -0.25661 -0.11243 -0.09495 -0.09031 -0.04027 -0.01203 -0.00805 0.00115 0.03786 0.06341 0.06871 0.09592 0.15089 0.17564 0.18368 0.18894 0.20286 0.22355 0.22559 0.23749 0.26313 0.27899 0.28383 0.30054 0.31205 0.31708 0.32544 0.33115 0.33660 0.34963 0.36280 0.37194 0.38740 0.43022 0.45083 0.48919 0.48931 0.49100 0.50909 0.51424 0.56664 0.57710 0.62105 0.71298 0.71531 0.73660 0.78847 0.79157 0.79742 0.80851 0.81594 0.82741 0.86795 0.88964 0.89029 0.89658 0.90624 0.93696 0.96406 0.99407 1.00867 1.03830 1.04981 1.05242 1.09835 1.11109 1.12626 1.18113 1.29891 1.37349 1.58617 1.78755 1.86267 1.88832 1.94361 1.97163 22.10510 22.32276 22.42506 22.43810 22.52730 22.53554 22.66677 31.43682 41.42728 52.88822 52.92131 52.93675 52.95566 52.97016 1-A. 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