Gaussian 09 GINC-KIMIK2062 CBGUSER 000067808 EM64L-G09RevD.01 1-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 195.03832239999997 0 1 AuxInfo=1/0/N:12,10,9,11,3,4,1,2,5,6,7,8/E:(5,6)(7,8)(9,10,11)/CRV:1.2,12.1/rA:12FFFFFFFN1CCCC2/rB:;;;;;;;s1s2;s3s4s9;s5s6s7s9;s8s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27156.inp" -scrdir="/scratch/" chk=000067808.chk nprocshared=4 mem=3GB #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 000067808 1 2 3 4 5 6 7 8 9 10 11 12 19 19 19 19 19 19 19 14 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 7 8 9 9 10 9 9 10 10 11 11 11 12 10 11 12 1.3583 1.3619 1.3597 1.3573 1.3492 1.3516 1.3501 1.1602 1.5159 1.5102 1.4606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 2 2 10 3 3 3 4 4 9 5 5 5 6 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 10 11 10 11 11 4 9 12 9 12 12 6 7 9 7 9 9 106.2508 109.4927 109.0006 108.0515 107.968 115.6586 106.4447 108.6773 108.1022 109.75 108.9924 114.5532 107.4985 107.8808 111.916 107.6301 110.4425 111.2876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 8 8 12 12 10 10 6 6 -1 -2 180.1827 estimate D2E/DX2|estimate D2E/DX2 179.9869 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 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 3 4 12 3 4 12 3 4 12 5 6 7 5 6 7 5 6 7 57.4052 173.4371 -63.5939 -57.9096 58.1224 -178.9087 -179.0082 -62.9763 59.9927 -176.145 64.1293 -55.3512 -61.1327 179.1416 59.6611 60.0109 -59.7148 -179.1953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 59 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 14448 LenC2= 2446 LenP2D= 8953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.56D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00564 0.04166 0.06720 0.06923 0.07523 0.08588 0.08869 0.09165 0.09425 0.13705 0.19287 0.21230 0.23081 0.24775 0.24987 0.25098 0.25461 0.26619 0.28666 0.31772 0.33648 0.35557 0.42056 0.52752 0.53447 0.54538 0.55264 0.55784 1.27616 RFO step: Lambda=-2.89943092D-08. 1 2 0.00052644 0.00000015 0.00000020 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.67512 2.65553 2.68423 2.69373 2.63613 2.65888 2.63524 2.24875 2.98175 2.96813 2.78115 1.89119 1.87603 1.89028 1.90082 1.88656 2.01579 1.86989 1.87139 1.90719 1.88851 1.92239 1.99960 1.89375 1.89384 1.94245 1.89322 1.91657 1.92303 3.16443 3.13375 1.28356 -2.98802 -0.83609 -0.76182 1.24979 -2.88147 -2.88773 -0.87612 1.27581 -2.89575 1.29020 -0.79411 -0.85028 -2.94752 1.25136 1.28326 -0.81398 -2.89829 -0.00008 0.00005 0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00024 0.00014 0.00009 0.00003 0.00004 -0.00005 0.00003 -0.00005 0.00004 -0.00020 -0.00003 0.00003 0.00001 0.00007 -0.00012 -0.00011 0.00012 0.00004 -0.00005 0.00003 0.00005 -0.00004 -0.00002 -0.00001 -0.00003 0.00013 0.00004 -0.00004 -0.00010 0.00008 -0.00002 -0.00057 -0.00052 -0.00055 -0.00055 -0.00050 -0.00053 -0.00039 -0.00034 -0.00037 -0.00062 -0.00068 -0.00065 -0.00061 -0.00066 -0.00063 -0.00077 -0.00082 -0.00079 -0.00005 0.00008 0.00002 0.00004 -0.00006 0.00003 0.00003 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00002 0.00004 -0.00004 0.00001 0.00000 -0.00007 -0.00006 -0.00005 0.00004 0.00003 0.00009 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00011 -0.00003 0.00008 -0.00001 0.00012 0.00014 0.00005 0.00018 0.00015 0.00006 0.00019 0.00009 0.00007 0.00007 0.00007 0.00005 0.00005 0.00004 0.00001 0.00001 -0.00029 0.00022 0.00011 0.00007 -0.00002 -0.00003 0.00006 -0.00003 -0.00001 -0.00020 0.00001 -0.00001 0.00003 0.00011 -0.00016 -0.00010 0.00012 -0.00002 -0.00011 -0.00002 0.00009 -0.00001 0.00007 -0.00001 -0.00006 0.00016 0.00004 -0.00002 -0.00011 -0.00004 -0.00004 -0.00049 -0.00053 -0.00043 -0.00041 -0.00045 -0.00035 -0.00024 -0.00028 -0.00018 -0.00053 -0.00061 -0.00058 -0.00053 -0.00061 -0.00058 -0.00073 -0.00081 -0.00078 2.67483 2.65575 2.68433 2.69380 2.63611 2.65886 2.63530 2.24872 2.98174 2.96793 2.78116 1.89118 1.87606 1.89039 1.90067 1.88646 2.01591 1.86987 1.87127 1.90717 1.88860 1.92238 1.99967 1.89374 1.89378 1.94260 1.89326 1.91655 1.92291 3.16439 3.13371 1.28307 -2.98854 -0.83651 -0.76224 1.24934 -2.88182 -2.88797 -0.87640 1.27563 -2.89628 1.28959 -0.79469 -0.85081 -2.94813 1.25078 1.28253 -0.81479 -2.89907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000019 0.001802 0.000526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.620099e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 7 8 9 9 10 9 9 10 10 11 11 11 12 10 11 12 1.4156 1.4052 1.4204 1.4255 1.395 1.407 1.3945 1.19 1.5779 1.5707 1.4717 -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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 2 2 10 3 3 3 4 4 9 5 5 5 6 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 10 11 10 11 11 4 9 12 9 12 12 6 7 9 7 9 9 108.3571 107.4884 108.3048 108.9092 108.0919 115.4963 107.1369 107.2226 109.274 108.2034 110.1449 114.5688 108.5038 108.5088 111.294 108.4734 109.8114 110.1814 -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 A19 8 12 10 6 -1 181.3085 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 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 3 4 12 3 4 12 3 4 12 5 6 7 5 6 7 5 6 73.5423 -171.2007 -47.9042 -43.6493 71.6076 -165.0958 -165.4548 -50.1979 73.0987 -165.9142 73.9228 -45.4994 -48.7172 -168.8802 71.6977 73.5256 -46.6375 -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 0 195.03832239999997 AuxInfo=1/0/N:12,10,9,11,3,4,1,2,5,6,7,8/E:(5,6)(7,8)(9,10,11)/CRV:1.2,12.1/rA:12FFFFFFFN1CCCC2/rB:;;;;;;;s1s2;s3s4s9;s5s6s7s9;s8s10;/rC:;;;;;;;;;;;; 0.000000 2.176084 0.000000 2.702580 2.682658 0.000000 3.523605 2.702806 2.176176 0.000000 3.529362 2.757453 4.197207 2.735067 0.000000 2.777159 3.512202 4.179401 3.503500 2.178062 0.000000 2.713197 2.733781 4.700964 4.194376 2.182147 2.180646 0.000000 3.737729 4.764762 3.305151 3.320285 4.383593 3.171732 5.042430 0.000000 1.358333 1.361939 2.338148 2.351757 2.371126 2.352389 2.363096 3.532416 0.000000 2.348903 2.330766 1.359682 1.357261 2.975617 2.947662 3.734453 2.620805 1.515936 0.000000 2.337029 2.324811 3.715697 2.968822 1.349195 1.351650 1.350128 3.863855 1.510246 2.561561 0.000000 2.920266 3.654898 2.283905 2.294745 3.595010 2.783331 4.316772 1.160204 2.504313 1.460604 3.085445 0.000000 1.3057674 0.8778658 0.7671016 -24.35842 -24.35575 -14.09016 -10.21539 -10.17721 -10.16357 -10.00969 -1.29530 -1.26411 -1.24282 -1.19912 -1.19348 -1.18610 -1.18189 -0.92048 -0.83155 -0.75254 -0.68108 -0.64001 -0.61213 -0.60889 -0.59340 -0.57668 -0.56771 -0.55325 -0.47088 -0.46050 -0.45633 -0.45024 -0.44188 -0.43302 -0.42743 -0.42497 -0.42167 -0.40938 -0.40815 -0.40541 -0.40068 -0.38057 -0.37322 -0.36696 -0.35874 -0.10917 -0.09921 -0.03808 -0.02691 0.03236 0.05647 0.06016 0.07807 0.10954 0.13456 0.15968 0.17776 0.19565 0.20905 0.22250 0.24618 0.26339 0.27440 0.29462 0.31216 0.33547 0.36542 0.39005 0.41219 0.44499 0.45049 0.55330 0.57651 0.62424 0.67668 0.70886 0.73136 0.74711 0.75624 0.77041 0.77816 0.82676 0.84242 0.86590 0.89689 0.92047 0.93934 0.97466 0.99020 1.01978 1.03362 1.04624 1.07035 1.07504 1.12165 1.14490 1.15625 1.27617 1.30916 1.78626 1.83816 1.87799 1.93691 1.99901 2.05453 2.09443 22.12768 22.30457 22.38678 22.50095 31.42671 52.86753 52.89193 52.91684 52.94659 52.96018 52.97040 52.99634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.36484 -24.36429 -24.36320 -24.36116 -24.35938 -24.35842 -24.35575 -14.09016 -10.21539 -10.17721 -10.16357 -10.00969 -1.29530 -1.26411 -1.24282 -1.19912 -1.19348 -1.18610 -1.18189 -0.92048 -0.83155 -0.75254 -0.68108 -0.64001 -0.61213 -0.60889 -0.59340 -0.57668 -0.56771 -0.55325 -0.47088 -0.46050 -0.45633 -0.45024 -0.44188 -0.43302 -0.42743 -0.42497 -0.42167 -0.40938 -0.40815 -0.40541 -0.40068 -0.38057 -0.37322 -0.36696 -0.35874 -0.10917 -0.09921 -0.03808 -0.02691 0.03236 0.05647 0.06016 0.07807 0.10954 0.13456 0.15968 0.17776 0.19565 0.20905 0.22250 0.24618 0.26339 0.27440 0.29462 0.31216 0.33547 0.36542 0.39005 0.41219 0.44499 0.45049 0.55330 0.57651 0.62424 0.67668 0.70886 0.73136 0.74711 0.75624 0.77041 0.77816 0.82676 0.84242 0.86590 0.89689 0.92047 0.93934 0.97466 0.99020 1.01978 1.03362 1.04624 1.07035 1.07504 1.12165 1.14490 1.15625 1.27617 1.30916 1.78626 1.83816 1.87799 1.93691 1.99901 2.05453 2.09443 22.12768 22.30457 22.38678 22.50095 31.42671 52.86753 52.89193 52.91684 52.94659 52.96018 52.97040 52.99634 0.00041 0.57955 0.00041 -0.00006 -0.00002 0.00011 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.02890 -0.05716 -0.07211 -0.04286 0.00153 0.06051 -0.06160 0.00429 0.03531 -0.01092 -0.01845 -0.01397 -0.03283 -0.01908 0.00226 -0.01110 0.00133 -0.02351 -0.00014 0.00051 0.00155 -0.00015 -0.00023 0.00057 -0.00023 0.00263 -0.00055 -0.00101 0.00080 0.00137 0.00041 0.00000 0.00058 -0.00026 -0.00005 -0.01569 0.00371 0.02085 -0.02368 0.00510 0.00594 -0.00887 0.00361 0.03144 0.01898 -0.01733 -0.00285 -0.00604 -0.00478 0.01282 0.00697 0.00159 -0.00050 0.00620 -0.00937 -0.00601 -0.00094 0.01562 0.00057 0.00440 0.00708 0.00877 -0.00656 0.00586 0.01873 0.02113 -0.00812 0.00402 0.00116 -0.00229 0.00196 0.00649 -0.00341 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-0.01057 0.01083 0.02009 -0.01095 0.02942 0.01938 -0.00646 0.02635 0.00738 0.05143 0.01668 -0.03177 0.05147 0.00490 0.00313 -0.01080 0.05758 0.01940 0.12678 0.03765 -0.00048 -0.27086 0.17883 0.16024 0.15509 -0.18613 0.01240 0.34172 -0.21317 -0.03852 -0.31609 -0.18310 1.27021 0.27270 0.28881 -0.11983 -0.03342 0.97510 0.35353 0.04238 0.32490 -0.95162 0.49011 0.46550 -0.10764 1.02083 0.28744 -1.80337 0.41724 -0.20590 0.09479 0.43100 0.06133 -0.25453 0.62730 -0.66770 -0.26022 0.25539 0.78367 -0.50776 -0.72958 0.41969 0.42134 1.30539 -0.00132 0.48567 0.01527 0.69802 -0.42572 0.80525 -0.47366 0.24048 0.98801 -0.66992 0.03488 -0.47251 0.28750 0.16731 -0.16860 0.06774 -0.03144 0.03822 -0.03889 -0.03318 -0.16065 -0.13897 0.00256 -0.03402 -0.04653 0.01955 0.02853 0.01182 -0.00865 -0.00034 -0.00024 -0.00009 0.00019 0.00003 0.00023 0.00081 0.00406 -0.00103 -0.00424 -0.00147 0.00620 0.00277 -0.00572 0.00163 0.01285 -0.01132 0.00242 0.00744 -0.02371 0.01859 -0.01240 -0.02284 -0.00259 -0.00812 0.03695 0.00083 -0.00484 -0.00247 -0.03134 -0.00830 -0.00129 -0.00997 0.00314 0.02417 0.05402 -0.01676 0.00161 0.01928 0.04022 -0.00468 -0.00924 0.02843 -0.10422 -0.05992 0.04007 0.10297 0.05863 -0.00533 0.00130 -0.19918 0.57840 0.02493 -0.16236 0.19009 -0.31980 0.38743 0.09835 0.11917 2.26887 0.84386 0.39941 1.03550 -0.16239 0.77815 0.17936 0.84650 0.07768 0.78863 -0.91752 -0.04963 -0.76966 1.04008 -0.73375 0.47808 -1.39336 0.58443 0.48952 -0.33135 -0.09338 -0.86499 0.21576 0.45321 0.34710 -0.10119 0.00711 0.59638 0.84353 -0.64107 0.25324 2.02811 0.43076 0.82842 -0.79924 0.84068 -0.53925 0.57851 0.61317 0.99978 0.45254 -2.24157 0.35402 0.25221 -0.08958 -0.30734 -0.34828 0.52207 -0.05398 0.07618 -0.02457 0.02813 -0.31600 -0.28703 0.02818 0.02876 0.00854 -0.04765 0.02711 -0.05355 -0.02283 -0.00011 -0.00020 0.00002 0.00016 0.00019 0.00087 -0.00039 0.00096 -0.00039 -0.00057 0.00015 0.00255 -0.00238 -0.00152 0.00760 0.00977 -0.00256 -0.01581 -0.00439 -0.00570 -0.00596 -0.00522 -0.00872 -0.00014 0.00277 -0.01175 0.00784 0.01437 0.04725 0.01329 0.01730 0.01414 0.00962 -0.00683 0.00536 -0.04230 0.00258 0.03928 0.02159 0.02574 0.02354 0.00593 0.00748 -0.08039 0.11268 -0.00555 0.03315 -0.17225 0.02238 -0.19703 0.16625 0.27433 -0.31644 0.15140 0.11237 0.18717 0.38932 -0.24747 0.31052 0.56105 0.04957 0.71103 0.31787 0.79824 0.23243 -0.64565 0.28446 -0.68657 -0.44715 -0.47283 0.58267 -0.88016 -0.17875 1.46087 0.58634 -1.26475 -0.22796 -0.06832 0.31567 0.35198 -0.55582 -0.08009 0.04100 -0.71126 0.52114 -0.64341 0.42445 0.31810 0.60445 0.15302 0.36219 0.41245 0.29274 0.18983 -0.16397 -0.20232 0.67913 0.50801 0.44694 0.00443 -0.33353 -0.35439 0.05812 0.20758 0.64778 -0.30164 0.24715 -0.09574 -0.01565 0.02806 0.00728 -0.09907 -0.06314 -0.04087 0.00564 -0.01284 0.07688 0.03551 -0.04615 -0.00432 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13099 0.86123 1.03170 0.90715 1.42767 1.41350 1.08851 0.47536 0.48620 0.28121 1.13099 0.86122 1.03159 0.90956 1.38342 1.14695 1.39780 0.45071 0.31996 0.47784 1.13100 0.86121 1.03209 0.91064 1.31720 1.23257 1.37791 0.41894 0.36277 0.46359 1.13099 0.86122 1.03165 0.90996 1.42469 1.40976 1.09560 0.48140 0.47668 0.28161 1.13100 0.86121 1.03425 0.89511 1.41025 1.41747 1.10417 0.48346 0.48657 0.28209 1.13099 0.86123 1.03280 0.89890 1.38969 1.14638 1.39707 0.47057 0.30954 0.47789 1.13100 0.86121 1.03444 0.89713 1.15027 1.41418 1.36556 0.31940 0.47865 0.45111 1.16051 0.82945 0.96526 0.75872 0.86497 1.01850 0.80688 0.17104 0.14968 0.18216 1.17446 0.81383 0.80494 0.32856 0.94477 0.79266 0.74056 0.07945 0.06331 0.06172 1.17447 0.81389 0.79897 0.31817 0.90864 0.83160 0.74159 0.03800 0.07932 0.01919 1.17459 0.81396 0.83055 0.18879 0.81910 0.82116 0.75421 0.08234 0.08497 0.08226 1.17445 0.81392 0.78162 0.26583 0.85085 0.91355 0.83281 0.18354 0.13617 0.21143 -0.3690 -0.4577 -0.1641 0.6104 -67.7718 -69.9431 -66.2184 -2.5971 -0.5633 -0.8112 0.2059 -1.9653 1.7594 -2.5971 -0.5633 -0.8112 -6.8562 -9.1687 0.9217 -11.1599 -8.1563 -3.1204 -0.2552 0.2785 -2.8846 -2.2080 -883.8129 -506.1669 -293.6799 -27.6224 -5.5054 -27.1110 -5.4712 -0.3610 0.4130 -249.7040 -192.4066 -127.8833 -5.5418 -4.9645 -1.0480 0 0 0 0 0 0 0 0 0 0 0 0 195.03832239999997 AuxInfo=1/0/N:12,10,9,11,3,4,1,2,5,6,7,8/E:(5,6)(7,8)(9,10,11)/CRV:1.2,12.1/rA:12FFFFFFFN1CCCC2/rB:;;;;;;;s1s2;s3s4s9;s5s6s7s9;s8s10;/rC:;;;;;;;;;;;; 0.000000 2.287285 0.000000 2.915618 2.649381 0.000000 3.642219 2.933990 2.289712 0.000000 3.639231 2.738809 4.309863 2.843283 0.000000 2.963779 3.629947 4.308200 3.199762 2.274093 0.000000 2.699133 2.930918 4.849041 4.296117 2.264000 2.273279 0.000000 3.614658 4.875031 3.396416 3.422859 5.013545 3.447149 5.177131 0.000000 1.415611 1.405247 2.415475 2.434519 2.450372 2.438178 2.433706 3.625079 0.000000 2.415806 2.429304 1.420431 1.425460 3.204038 2.937152 3.849441 2.661521 1.577874 0.000000 2.422311 2.410922 3.837631 2.944793 1.394978 1.407019 1.394510 4.161054 1.570665 2.662756 0.000000 2.833870 3.740980 2.358744 2.375480 4.081637 2.930995 4.424480 1.189989 2.566461 1.471723 3.303242 0.000000 1.2460512 0.7984130 0.7238679 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= 118 118 118 118 118 MxSgAt= 12 MxSgA2= 12. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 14448 LenC2= 2423 LenP2D= 8804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.15D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -904.913153348087 -904.803265004508 0.109888343579 -905.086345663760 -0.283080659252 -905.101463017425 -0.015117353665 -905.121529383238 -0.020066365813 -905.122215525796 -0.000686142558 -905.122247219479 -0.000031693683 -905.122248007088 -0.000000787608 -905.122254917964 -0.000006910876 -905.122255025187 -0.000000107223 -905.122255032196 -0.000000007009 -905.122255060889 -0.000000028693 -905.122255082017 -0.000000021128 -905.122255082350 -0.000000000332 -905.122255082341 0.000000000009 -905.122255082376 -0.000000000035 -905.122255082 16 9.027234655852e+02 -3.827636015109e+03 1.178293846737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27367790. IVT= 63214 IEndB= 63214 NGot= 402653184 MDV= 376232541 LenX= 376232541 LenY= 376217700 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45165690e-01 -1.80063971e-01 -6.45482192e-02 1 2 3 4 5 6 7 8 9 10 11 12 9 9 9 9 9 9 9 7 6 6 6 6 0.005764576 0.007674759 0.046794969 -0.015687778 -0.040025021 -0.016884247 0.024455798 -0.040092742 0.022881154 -0.005971270 -0.005378580 -0.053841311 -0.003773691 -0.004971641 -0.046127467 0.017628258 0.043658151 0.014478453 -0.036299794 -0.010823557 0.020286220 0.031679506 0.055260893 0.013646258 -0.002910128 -0.000403352 -0.006071417 0.012721485 0.032667487 0.011471027 -0.002273171 0.000352529 0.000161464 -0.025333791 -0.037918925 -0.006795102 0.055260893 0.025995665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -905.146372414068 -905.146402840125 -0.000030426057 -905.146402724122 0.000000116003 -905.146403169755 -0.000000445633 -905.146403195287 -0.000000025531 -905.146403196946 -0.000000001660 -905.146403197703 -0.000000000756 -905.146403197906 -0.000000000203 -905.146403197919 -0.000000000014 -905.146403198 9 9.014444664200e+02 -3.770946358936e+03 1.151047990370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27365405. IVT= 63214 IEndB= 63214 NGot= 402653184 MDV= 376232541 LenX= 376232541 LenY= 376217700 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.365837 -24.363973 -24.363517 -24.362432 -24.361980 -24.356212 -24.354618 -14.100350 -10.220925 -10.183024 -10.173257 -10.021734 -1.259499 -1.228238 -1.209321 -1.180223 -1.177403 -1.169113 -1.161319 -0.912996 -0.816401 -0.746902 -0.668673 -0.619992 -0.595579 -0.592831 -0.579481 -0.561466 -0.550840 -0.543394 -0.458800 -0.450006 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-0.3098 -0.1903 0.4978 -68.0385 -69.6707 -67.2247 -2.1697 -0.8745 -1.2321 0.2728 -1.3594 1.0865 -2.1697 -0.8745 -1.2321 -8.5899 -6.7383 0.0064 -10.4125 -8.3584 -4.6997 -1.0126 -0.8362 -3.4527 -3.6332 -975.1712 -494.9592 -330.2359 -33.4283 -31.4370 -26.2577 -14.5585 -20.9131 -8.7393 -262.0764 -217.0314 -133.5273 -14.3842 -14.8773 -5.7566 0 -905.1464032 4.18E-9 3.429E-5 0.2028298,-1.0106504,0.8078207,-1.6131054,-0.6501728,-0.9160515 C01 [X(C4F7N1)] -0.1337489 -0.1218956 -0.0748848 @ -0.000003334 -0.000015387 -0.000075410 -0.000014666 -0.000048062 -0.000010814 0.000017585 -0.000033386 0.000014496 0.000006618 0.000000312 -0.000032932 -0.000002712 0.000010880 0.000019900 0.000002594 -0.000007356 -0.000002526 -0.000008665 -0.000008442 0.000001088 -0.000019944 -0.000027520 -0.000013505 0.000003677 0.000107648 0.000090365 -0.000046174 0.000023458 0.000022738 0.000035827 -0.000035140 -0.000033105 0.000029195 0.000032994 0.000019706 195.03832239999997 AuxInfo=1/0/N:12,10,9,11,3,4,1,2,5,6,7,8/E:(5,6)(7,8)(9,10,11)/CRV:1.2,12.1/rA:12FFFFFFFN1CCCC2/rB:;;;;;;;s1s2;s3s4s9;s5s6s7s9;s8s10;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000067808 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4F7N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.03832239999997 0 1 AuxInfo=1/0/N:12,10,9,11,3,4,1,2,5,6,7,8/E:(5,6)(7,8)(9,10,11)/CRV:1.2,12.1/rA:12FFFFFFFN1CCCC2/rB:;;;;;;;s1s2;s3s4s9;s5s6s7s9;s8s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10971.inp" -scrdir="/scratch/" chk=000067808-Freq.chk nprocshared=8 mem=31GB #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 000067808 1 2 3 4 5 6 7 8 9 10 11 12 19 19 19 19 19 19 19 14 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 2 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 (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| 0.000118 0.000037 0.006715 0.002640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.530303e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.3075088770 120 288 120 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 195.03832239999997 AuxInfo=1/0/N:12,10,9,11,3,4,1,2,5,6,7,8/E:(5,6)(7,8)(9,10,11)/CRV:1.2,12.1/rA:12FFFFFFFN1CCCC2/rB:;;;;;;;s1s2;s3s4s9;s5s6s7s9;s8s10;/rC:;;;;;;;;;;;; 0.000000 2.287285 0.000000 2.915618 2.649380 0.000000 3.642218 2.933990 2.289712 0.000000 3.639230 2.738809 4.309863 2.843283 0.000000 2.963778 3.629947 4.308200 3.199762 2.274092 0.000000 2.699133 2.930918 4.849041 4.296117 2.264001 2.273279 0.000000 3.614658 4.875032 3.396417 3.422859 5.013545 3.447149 5.177131 0.000000 1.415610 1.405247 2.415475 2.434520 2.450372 2.438178 2.433706 3.625080 0.000000 2.415805 2.429304 1.420431 1.425460 3.204038 2.937152 3.849441 2.661522 1.577874 0.000000 2.422311 2.410922 3.837631 2.944793 1.394978 1.407019 1.394510 4.161054 1.570665 2.662755 0.000000 2.833870 3.740981 2.358745 2.375480 4.081637 2.930995 4.424481 1.189988 2.566462 1.471724 3.303242 0.000000 C4F7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 195.03832239999997 AuxInfo=1/0/N:12,10,9,11,3,4,1,2,5,6,7,8/E:(5,6)(7,8)(9,10,11)/CRV:1.2,12.1/rA:12FFFFFFFN1CCCC2/rB:;;;;;;;s1s2;s3s4s9;s5s6s7s9;s8s10;/rC:;;;;;;;;;;;; 1.2460512 0.7984130 0.7238679 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 14448 LenC2= 2423 LenP2D= 8804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.15D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -904.903500068046 -904.705943710373 0.197556357673 -905.105903320552 -0.399959610178 -905.123673159103 -0.017769838551 -905.144809119035 -0.021135959933 -905.146323767425 -0.001514648390 -905.146395544490 -0.000071777065 -905.146397555475 -0.000002010985 -905.146418893462 -0.000021337987 -905.146418877504 0.000000015958 -905.146418993914 -0.000000116410 -905.146419049070 -0.000000055157 -905.146419088874 -0.000000039803 -905.146419090285 -0.000000001411 -905.146419090359 -0.000000000074 -905.146419090347 0.000000000012 -905.146419090 16 9.014443881851e+02 -3.770946364287e+03 1.151048048134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365837. IVT= 63646 IEndB= 63646 NGot= 4160749568 MDV= 4134328493 LenX= 4134328493 LenY= 4134313652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27348944. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.80D-15 2.56D-09 XBig12= 6.94D+01 2.92D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.80D-15 2.56D-09 XBig12= 3.56D+01 1.20D+00. 36 vectors produced by pass 2 Test12= 8.80D-15 2.56D-09 XBig12= 2.52D-01 6.76D-02. 36 vectors produced by pass 3 Test12= 8.80D-15 2.56D-09 XBig12= 7.58D-04 4.28D-03. 36 vectors produced by pass 4 Test12= 8.80D-15 2.56D-09 XBig12= 5.86D-07 1.64D-04. 11 vectors produced by pass 5 Test12= 8.80D-15 2.56D-09 XBig12= 2.06D-10 3.70D-06. 3 vectors produced by pass 6 Test12= 8.80D-15 2.56D-09 XBig12= 4.27D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 194 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 49.324 -8.431 55.103 2.454 -4.215 43.954 75.567 -24.974 113.462 8.881 -15.942 81.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT218.900S Thu Jun 1 18:34:35 2017 -24.36584 -24.36397 -24.36352 -24.36244 -24.36198 -24.35621 -24.35461 -14.10035 -10.22093 -10.18303 -10.17326 -10.02174 -1.25950 -1.22824 -1.20932 -1.18022 -1.17740 -1.16911 -1.16132 -0.91300 -0.81640 -0.74690 -0.66867 -0.61999 -0.59558 -0.59283 -0.57948 -0.56147 -0.55084 -0.54339 -0.45880 -0.45001 -0.44554 -0.44098 -0.43397 -0.42488 -0.42155 -0.41949 -0.41630 -0.40639 -0.40435 -0.40314 -0.39994 -0.38123 -0.37159 -0.36952 -0.36176 -0.12917 -0.12079 -0.06305 -0.05707 -0.01212 0.00782 0.01901 0.03266 0.05331 0.08689 0.10814 0.13096 0.18456 0.19948 0.22116 0.24264 0.26045 0.26579 0.29312 0.30702 0.33245 0.34864 0.39268 0.41892 0.43758 0.44585 0.54963 0.56512 0.62413 0.67130 0.71550 0.72817 0.73216 0.75046 0.76225 0.77643 0.80431 0.84150 0.86108 0.86541 0.91719 0.93043 0.95645 0.97884 1.00099 1.01702 1.02591 1.04708 1.06255 1.11801 1.14159 1.14947 1.22270 1.28946 1.78149 1.81030 1.84941 1.87857 1.98516 1.99288 2.08235 22.12054 22.28545 22.35955 22.48237 31.40465 52.85821 52.87244 52.89967 52.91651 52.94031 52.94227 52.99205 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F F F F F N C C C C -0.128903 -0.121460 -0.128358 -0.130506 -0.118790 -0.136731 -0.118379 0.078646 0.236842 0.291867 0.391536 -0.115763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F F F F F N C C C C -0.128903 -0.121460 -0.128358 -0.130506 -0.118790 -0.136731 -0.118379 0.078646 0.236842 0.291867 0.391536 -0.115763 0.00000 1.28119947e-01 -1.35865727e-01 5.89794524e-02 4.93243970e+01 -8.43055477e+00 5.51025606e+01 2.45367159e+00 -4.21468417e+00 4.39544589e+01 -6.7256 -5.7332 -0.0009 -0.0004 0.0009 3.3709 28.8376 59.6776 118.5873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7556 59.6540 118.5864 135.7939 190.9102 203.3887 237.2270 263.1193 283.9127 309.3972 334.1903 369.4550 420.1213 452.9331 469.7952 527.5059 550.0279 599.5287 625.8984 665.1439 884.3738 981.0249 1013.6466 1041.0867 1062.9605 1082.2821 1102.8192 1159.6439 1200.9926 2224.2764 17.5545 17.7493 15.8361 16.9180 16.5726 18.1997 17.6922 18.1796 18.1736 18.2645 17.7217 16.1110 15.7016 15.9970 17.0018 16.9560 14.7625 16.1470 15.6092 17.4343 13.7595 13.2033 13.4752 12.9128 13.2300 13.0625 12.7059 12.2419 12.3904 12.6621 0.0086 0.0372 0.1312 0.1838 0.3559 0.4436 0.5866 0.7416 0.8631 1.0301 1.1661 1.2957 1.6328 1.9336 2.2109 2.7799 2.6313 3.4195 3.6028 4.5445 6.3405 7.4868 8.1575 8.2460 8.8073 9.0148 9.1047 9.6995 10.5297 36.9090 0.0272 0.0409 1.0745 3.0716 2.9519 3.3952 7.3955 0.6171 0.9468 0.5520 1.8412 5.4850 10.5750 1.5845 3.2073 1.1381 7.7232 4.8768 25.0996 8.0921 185.5288 82.6085 109.7488 15.9619 235.7485 231.6315 221.9380 16.7265 52.9864 37.3789 9 9 9 9 9 9 9 7 6 6 6 6 0.02 0.04 0.00 -0.06 -0.02 -0.06 0.02 -0.04 0.25 0.07 0.34 0.00 0.22 -0.37 -0.12 -0.08 -0.12 0.48 -0.11 0.27 -0.11 -0.07 -0.11 -0.42 -0.01 0.00 -0.01 0.00 0.06 0.00 0.01 -0.06 0.06 -0.04 -0.03 -0.23 0.07 -0.39 0.01 0.03 -0.06 0.37 -0.10 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