Gaussian 09 GINC-KIMIK2123 CBGUSER 000074019 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 128.08440000000002 0 1 AuxInfo=1/0/N:10,4,6,3,8,5,9,7,2,1/CRV:5.3,7.3,8.3,9.1/rA:22OO1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s1s2;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11530.inp" -scrdir="/scratch/" chk=000074019.chk nprocshared=8 mem=31GB #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 000074019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 7 9 9 4 5 11 12 6 13 14 7 15 16 8 17 18 8 19 10 20 21 22 1.3793 1.3719 1.2244 1.5259 1.531 1.0959 1.0975 1.5303 1.0958 1.0976 1.5015 1.0969 1.0964 1.5006 1.0966 1.0959 1.3427 1.0864 1.5007 1.093 1.0928 1.0938 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 1 1 5 6 6 7 1 1 2 9 9 9 20 20 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 8 8 7 19 19 2 10 10 20 21 22 21 22 22 114.0511 111.1484 110.1044 109.3488 109.6565 109.591 106.8948 111.2738 110.1662 109.2588 109.6864 109.5041 106.8458 113.0083 109.2678 108.7169 108.7274 109.935 107.0087 113.316 109.6508 108.9941 108.2736 109.4012 107.0126 114.6274 122.4499 122.9164 123.117 117.2815 119.6015 127.4214 108.9923 123.584 109.8357 109.8173 109.362 110.6776 108.4778 108.6363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 9 9 7 7 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 16 16 4 4 17 17 18 18 1 1 5 5 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 7 7 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 5 8 2 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 1 8 1 8 1 8 7 19 7 19 7 19 6 19 6 19 20 21 22 20 21 22 90.8831 -90.009 0.0029 179.4678 -58.3789 179.7432 62.6564 179.9077 58.0298 -59.0571 62.7441 -59.1338 -176.2206 43.8908 -77.3042 166.2333 165.865 44.67 -71.7925 -77.0901 161.7149 45.2524 42.1685 -78.9263 164.2351 164.3246 43.2297 -73.6088 -78.723 160.1822 43.3436 164.606 -14.4972 -73.8936 107.0033 42.9471 -136.156 -12.6975 167.3916 109.1701 -70.7408 -134.5368 45.5523 179.4513 -0.6398 -1.5148 178.3941 59.7366 -62.2016 178.6763 -120.7735 117.2883 -1.8338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 125 132 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 22 22 22 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= 18012 LenC2= 3428 LenP2D= 12219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00458 0.00652 0.00751 0.01291 0.01488 0.02120 0.02443 0.03070 0.03345 0.04302 0.04378 0.04428 0.04952 0.05273 0.05793 0.05986 0.07052 0.07396 0.07494 0.08054 0.08063 0.09048 0.09426 0.09590 0.11728 0.12217 0.15748 0.16038 0.16357 0.16522 0.18448 0.19075 0.20326 0.24108 0.25103 0.25529 0.28206 0.28479 0.28660 0.29090 0.30574 0.32264 0.33374 0.33954 0.33988 0.34072 0.34129 0.34141 0.34158 0.34250 0.34311 0.34498 0.34518 0.35053 0.37053 0.40933 0.49446 0.54866 0.90877 RFO step: Lambda=-4.83772561D-08. 1 2 0.00051130 0.00000022 0.00000067 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.73824 2.66536 2.35904 2.92288 2.92760 2.09019 2.09424 2.92657 2.09073 2.09365 2.86024 2.09008 2.09398 2.86906 2.09944 2.09410 2.55931 2.07310 2.86088 2.08554 2.08601 2.07737 2.09228 1.93478 1.92932 1.90552 1.91057 1.91231 1.87017 1.93552 1.92806 1.90279 1.91801 1.90893 1.86920 1.92650 1.93509 1.92600 1.91194 1.90606 1.85685 1.95888 1.91964 1.92138 1.90516 1.90901 1.84632 2.04799 2.04088 2.18964 2.13161 2.07356 2.07800 2.16258 1.90998 2.21057 1.92385 1.91910 1.91477 1.87103 1.91873 1.91597 0.97293 -2.26669 0.06557 -3.08693 -1.08168 3.07056 1.02107 3.07962 0.94868 -1.10081 1.02656 -1.10438 3.12931 0.79684 -1.32506 2.90535 2.92969 0.80779 -1.24499 -1.30738 2.85390 0.80112 0.76277 -1.36186 2.89354 2.89956 0.77494 -1.25285 -1.33633 2.82223 0.79444 2.78164 -0.25263 -1.36599 1.88293 0.66127 -2.37300 -0.21502 2.93284 1.91785 -1.21747 -2.35282 0.79504 -3.08034 0.05497 -0.04568 3.08963 1.02172 -1.03737 3.13700 -2.13116 2.09294 -0.01588 -0.00001 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00013 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00010 -0.00009 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00007 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00005 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00108 -0.00112 -0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00009 0.00004 0.00008 0.00009 0.00005 0.00009 0.00008 0.00004 0.00008 -0.00007 -0.00009 -0.00007 -0.00008 -0.00010 -0.00008 -0.00008 -0.00011 -0.00009 -0.00014 -0.00009 -0.00008 -0.00004 -0.00012 -0.00007 0.00006 0.00005 0.00007 0.00007 0.00005 0.00004 0.00007 0.00007 0.00002 0.00003 -0.00006 -0.00006 -0.00004 0.00005 0.00005 0.00006 0.00006 0.00021 0.00000 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00009 0.00002 -0.00001 -0.00001 -0.00033 -0.00008 -0.00004 0.00002 0.00005 0.00005 0.00001 0.00006 0.00002 -0.00005 -0.00003 0.00000 0.00001 -0.00002 -0.00006 0.00008 -0.00005 -0.00007 0.00012 0.00005 0.00003 -0.00006 -0.00007 0.00002 0.00002 -0.00003 0.00004 -0.00003 -0.00001 -0.00003 0.00003 -0.00010 0.00003 0.00007 -0.00002 0.00004 0.00005 -0.00007 -0.00005 0.00005 0.00010 -0.00002 0.00012 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00030 0.00042 0.00025 0.00022 0.00034 0.00017 0.00029 0.00041 0.00024 -0.00031 -0.00028 -0.00028 -0.00027 -0.00024 -0.00024 -0.00027 -0.00024 -0.00025 -0.00043 -0.00030 -0.00055 -0.00042 -0.00047 -0.00034 0.00039 0.00045 0.00042 0.00048 0.00041 0.00047 0.00006 0.00000 -0.00008 -0.00014 0.00069 0.00077 0.00065 0.00056 0.00064 0.00052 -0.00004 0.00012 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00000 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00008 0.00002 0.00000 -0.00001 -0.00026 -0.00008 -0.00003 0.00003 0.00003 0.00005 0.00001 0.00005 0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00007 -0.00003 -0.00006 0.00008 0.00006 0.00003 -0.00004 -0.00005 0.00000 -0.00001 0.00003 0.00000 -0.00005 0.00001 -0.00003 0.00001 -0.00010 0.00002 0.00008 -0.00001 0.00003 0.00002 -0.00006 -0.00003 0.00006 -0.00098 -0.00114 0.00004 0.00002 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00039 0.00047 0.00033 0.00032 0.00039 0.00026 0.00038 0.00045 0.00032 -0.00037 -0.00037 -0.00036 -0.00034 -0.00034 -0.00033 -0.00035 -0.00035 -0.00034 -0.00057 -0.00039 -0.00063 -0.00046 -0.00059 -0.00041 0.00045 0.00050 0.00049 0.00055 0.00046 0.00051 0.00012 0.00007 -0.00005 -0.00011 0.00064 0.00070 0.00061 0.00062 0.00068 0.00058 2.73820 2.66549 2.35906 2.92290 2.92756 2.09020 2.09425 2.92659 2.09073 2.09365 2.86032 2.09008 2.09397 2.86906 2.09943 2.09412 2.55930 2.07310 2.86080 2.08556 2.08601 2.07736 2.09202 1.93469 1.92929 1.90555 1.91060 1.91236 1.87018 1.93557 1.92807 1.90275 1.91800 1.90892 1.86920 1.92646 1.93507 1.92607 1.91190 1.90600 1.85693 1.95894 1.91967 1.92134 1.90511 1.90901 1.84632 2.04802 2.04088 2.18959 2.13162 2.07354 2.07801 2.16248 1.91000 2.21065 1.92384 1.91913 1.91478 1.87096 1.91870 1.91602 0.97195 -2.26784 0.06561 -3.08691 -1.08171 3.07052 1.02104 3.07964 0.94868 -1.10080 1.02657 -1.10439 3.12932 0.79723 -1.32459 2.90568 2.93000 0.80818 -1.24473 -1.30701 2.85435 0.80144 0.76239 -1.36223 2.89319 2.89922 0.77459 -1.25317 -1.33669 2.82187 0.79411 2.78107 -0.25302 -1.36662 1.88247 0.66068 -2.37341 -0.21457 2.93334 1.91835 -1.21693 -2.35236 0.79555 -3.08022 0.05504 -0.04573 3.08952 1.02236 -1.03666 3.13761 -2.13054 2.09362 -0.01529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000015 0.002319 0.000511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.504041e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 7 9 9 4 5 11 12 6 13 14 7 15 16 8 17 18 8 19 10 20 21 22 1.449 1.4104 1.2484 1.5467 1.5492 1.1061 1.1082 1.5487 1.1064 1.1079 1.5136 1.106 1.1081 1.5182 1.111 1.1082 1.3543 1.097 1.5139 1.1036 1.1039 1.0993 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 1 1 5 6 6 7 1 1 2 9 9 9 20 20 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 8 8 7 19 19 2 10 10 20 21 22 21 22 22 119.8786 110.8546 110.542 109.1782 109.4677 109.5671 107.1529 110.8972 110.4697 109.0216 109.894 109.3735 107.0973 110.3804 110.8722 110.3519 109.546 109.2094 106.3897 112.2354 109.9871 110.0869 109.1577 109.378 105.7866 117.3413 116.9337 125.4572 122.132 118.8065 119.0605 123.9067 109.4335 126.6564 110.2283 109.9564 109.708 107.202 109.9353 109.7767 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 9 9 7 7 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 16 16 4 4 17 17 18 18 1 1 5 5 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 7 7 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 5 8 2 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 1 8 1 8 1 8 7 19 7 19 7 19 6 19 6 19 20 21 22 20 21 55.7448 -129.8719 3.7571 -176.868 -61.9759 175.9301 58.5028 176.4495 54.3555 -63.0718 58.8178 -63.2762 179.2965 45.6556 -75.9204 166.4642 167.8588 46.2828 -71.3326 -74.9076 163.5164 45.9009 43.7033 -78.0287 165.7879 166.1325 44.4005 -71.7829 -76.5663 161.7017 45.5183 159.3762 -14.4744 -78.2655 107.884 37.8878 -135.9627 -12.3196 168.0394 109.885 -69.7561 -134.8066 45.5524 -176.4903 3.1498 -2.6173 177.0228 58.5404 -59.4367 179.737 -122.1064 119.9166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,4,6,3,8,5,9,7,2,1/CRV:5.3,7.3,8.3,9.1/rA:22OO1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s1s2;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 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6.170905 7.858408 6.938565 4.781809 4.149022 6.892034 7.123065 4.987544 0.000000 2.647931 3.172419 6.445585 6.842118 5.039487 6.211160 4.046477 4.704224 2.156666 1.103871 7.222512 6.705395 7.922480 6.841276 5.149018 4.982161 6.756195 6.642245 4.376335 1.776819 0.000000 3.336767 2.630170 6.659839 7.263429 5.122046 6.998098 4.602045 5.590181 2.150077 1.099297 7.205984 7.069288 8.359759 7.109590 4.934052 4.917309 7.670261 7.497095 5.563039 1.803811 1.802265 0.000000 3.0511667 0.7297777 0.6577317 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 18012 LenC2= 3413 LenP2D= 12093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.595200229540 -461.547712337779 0.047487891762 -461.768100798426 -0.220388460648 -461.690410889837 0.077689908589 -461.855309240726 -0.164898350889 -461.882745342789 -0.027436102063 -461.883068754378 -0.000323411589 -461.883189313755 -0.000120559376 -461.883195303332 -0.000005989577 -461.883234425710 -0.000039122378 -461.883233822749 0.000000602961 -461.883234642907 -0.000000820158 -461.883234631401 0.000000011506 -461.883234653470 -0.000000022070 -461.883234655419 -0.000000001948 -461.883234655480 -0.000000000062 -461.883234655500 -0.000000000019 -461.883234655 17 4.602645214249e+02 -2.154365422143e+03 6.940465190085e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31101068. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.56629116e-01 -1.68825770e-01 5.43027603e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013507067 0.000561227 0.016187573 -0.019863845 0.006103122 -0.031152744 -0.001547977 -0.000226030 0.001141020 -0.001718284 0.000088661 -0.002684449 -0.000538096 -0.004776564 -0.000946468 -0.001013499 -0.000716099 -0.000400935 -0.049275601 -0.006243665 -0.003120760 0.003249780 0.005673274 0.002129589 0.045772799 -0.003075114 0.011923897 0.006698088 -0.000617031 -0.005409208 -0.002159132 -0.005911407 -0.002574280 -0.002181180 -0.000049244 0.006574308 -0.007050746 0.000547734 -0.000704741 0.002445279 0.000094602 -0.006078618 0.004238409 -0.002921983 -0.006987638 0.005118436 -0.004650384 0.004084535 -0.005886512 0.003609869 0.006426265 -0.000931137 0.007545211 -0.002288273 0.004949577 0.006631367 0.002197023 0.001821115 -0.003862881 0.007214001 0.001914045 0.001390458 0.007903996 0.002451413 0.000804878 -0.003434093 0.049275601 0.010618535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.894824306848 -461.894915215155 -0.000090908307 -461.894915587322 -0.000000372168 -461.894921384034 -0.000005796711 -461.894920282885 0.000001101149 -461.894921644753 -0.000001361868 -461.894921643953 0.000000000800 -461.894921664339 -0.000000020387 -461.894921667873 -0.000000003533 -461.894921667887 -0.000000000014 -461.894921667897 -0.000000000010 -461.894921668 11 4.595968201148e+02 -2.132710044048e+03 6.837172868225e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31098759. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.805225 -18.760787 -10.031903 -9.955925 -9.908116 -9.901306 -9.898907 -9.898787 -9.895477 -9.893773 -1.006241 -0.934078 -0.758472 -0.698614 -0.674753 -0.660492 -0.575906 -0.553399 -0.515376 -0.454933 -0.438609 -0.417860 -0.411456 -0.407581 -0.384450 -0.380113 -0.372189 -0.360239 -0.348118 -0.340366 -0.330724 -0.316192 -0.286382 -0.285236 -0.281886 -0.261810 -0.229731 -0.201286 -0.049893 -0.007846 0.065434 0.099266 0.103608 0.110937 0.118585 0.126985 0.136893 0.137727 0.143432 0.161916 0.166698 0.173071 0.178841 0.184637 0.194872 0.198337 0.206233 0.211855 0.232133 0.247354 0.251339 0.258689 0.268848 0.283918 0.286697 0.302126 0.306827 0.321976 0.327451 0.356447 0.366851 0.370629 0.388771 0.394043 0.412940 0.437375 0.452300 0.467199 0.487952 0.500790 0.507203 0.520247 0.557857 0.570977 0.621804 0.644712 0.664327 0.688724 0.714703 0.760493 0.841055 0.867116 0.881976 0.886095 0.902621 0.942050 0.962613 0.982799 0.994409 1.027876 1.044714 1.067490 1.094233 1.104570 1.124201 1.146114 1.193372 1.222286 1.269853 1.303217 1.387783 1.423031 1.646093 1.725352 22.360456 22.385906 22.551129 22.605670 22.610918 22.644753 22.670885 22.719544 41.523618 41.533817 29.115293 29.117020 15.958613 15.958020 15.954903 15.958180 15.955341 15.956769 15.958416 15.958551 2.501030 2.813850 1.441096 1.547967 1.447142 1.575604 1.565584 1.544570 1.540109 1.145460 1.559841 1.263459 1.894349 1.129399 1.244411 1.013954 1.369855 1.422347 1.247186 1.262813 1.481074 1.789354 1.283728 1.415183 1.526494 2.003037 2.307776 1.570630 2.126754 1.670571 2.010215 1.289353 1.183802 1.134036 1.477482 1.094636 1.179634 1.130171 1.340548 1.131283 1.217370 1.115035 1.431496 1.923007 1.259541 1.314687 1.555631 1.193934 1.277273 1.243949 1.334244 1.132924 1.226371 1.340182 1.813119 1.569359 1.505687 1.576539 1.288781 1.871753 1.826209 2.175502 1.601964 1.742356 1.725522 2.114862 1.790453 2.199652 2.524138 2.480028 2.973187 1.887572 1.990153 2.344166 2.985226 2.591003 1.472672 2.118858 2.569787 2.465694 2.736444 2.934307 2.870901 2.883406 2.834449 2.983257 2.941587 3.070167 3.012257 2.796719 2.702792 2.642887 2.658623 2.671802 2.654416 2.671527 2.731214 2.682390 2.663243 2.846326 2.817913 2.743198 5.094866 5.347451 57.405154 57.404127 57.410062 57.397804 57.401090 57.387652 57.383564 57.387112 105.847316 105.843406 4.595968201148D+02 PT968.200S Tue Jun 6 21:09:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C H H H H H H H H H H H H -0.254070 -0.207937 -0.408130 -0.420047 -0.496558 -0.421989 0.342406 -0.311187 0.219049 -0.762831 0.211258 0.211211 0.212151 0.218067 0.243704 0.229080 0.217405 0.219817 0.222435 0.244940 0.246072 0.245152 0.00000 -9.90131 -9.89891 -9.89879 -9.89548 -9.89377 -1.00624 -0.93408 -0.75847 -0.69861 -0.67475 -0.66049 -0.57591 -0.55340 -0.51538 -0.45493 -0.43861 -0.41786 -0.41146 -0.40758 -0.38445 -0.38011 -0.37219 -0.36024 -0.34812 -0.34037 -0.33072 -0.31619 -0.28638 -0.28524 -0.28189 -0.26181 -0.22973 -0.20129 -0.04989 -0.00785 0.06543 0.09927 0.10361 0.11094 0.11858 0.12698 0.13689 0.13773 0.14343 0.16192 0.16670 0.17307 0.17884 0.18464 0.19487 0.19834 0.20623 0.21186 0.23213 0.24735 0.25134 0.25869 0.26885 0.28392 0.28670 0.30213 0.30683 0.32198 0.32745 0.35645 0.36685 0.37063 0.38877 0.39404 0.41294 0.43737 0.45230 0.46720 0.48795 0.50079 0.50720 0.52025 0.55786 0.57098 0.62180 0.64471 0.66433 0.68872 0.71470 0.76049 0.84106 0.86712 0.88198 0.88610 0.90262 0.94205 0.96261 0.98280 0.99441 1.02788 1.04471 1.06749 1.09423 1.10457 1.12420 1.14611 1.19337 1.22229 1.26985 1.30322 1.38778 1.42303 1.64609 1.72535 22.36046 22.38591 22.55113 22.60567 22.61092 22.64475 22.67089 22.71954 41.52362 41.53382 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 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0.01793 -0.38455 0.26870 -0.51147 0.10964 0.04070 0.42210 0.34422 -0.87730 -0.61149 1.56479 1.05821 -0.42041 -0.41426 -0.30256 0.02701 -0.14320 0.52954 0.02073 -0.07726 -0.23491 0.14363 -0.05927 0.01985 -0.00590 -0.09582 -0.08219 0.00512 0.00684 -0.01454 -0.03363 0.01948 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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0.90927 0.84860 0.89700 0.19034 0.05163 0.17147 1.17424 0.81421 0.72385 0.63774 0.87701 0.86988 0.93880 0.08525 0.13984 0.22240 1.17428 0.81427 0.72545 0.63531 0.86258 0.89929 0.90630 0.09015 0.13463 0.17305 1.17453 0.81403 0.77041 0.33339 0.72059 0.94040 0.83363 -0.09564 -0.01841 0.16007 1.17439 0.81415 0.74379 0.56101 0.89179 0.91365 0.79783 0.05927 0.13200 0.25331 1.17471 0.81405 0.81358 0.23723 0.86692 0.72350 0.82572 0.06644 0.14479 0.07720 1.17417 0.81432 0.72738 0.71274 0.86852 0.93946 0.93635 0.15135 0.21492 0.20780 0.51446 0.27787 0.51349 0.28056 0.51497 0.27722 0.51296 0.27608 0.50759 0.23097 0.51033 0.26689 0.51012 0.27766 0.51181 0.27129 0.51136 0.25894 0.50311 0.24939 0.50297 0.24705 0.50562 0.24928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C H H H H H H H H H H H H -0.299320 -0.234247 -0.410030 -0.410520 -0.483228 -0.415317 0.366999 -0.341178 0.255852 -0.747018 0.207668 0.205951 0.207814 0.210957 0.261435 0.222783 0.212220 0.216901 0.229698 0.247496 0.249982 0.245101 0.00000 -2.68302270e-01 9.37069036e-02 6.37988135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6820 0.2382 1.6216 1.7752 -51.0695 -57.4671 -65.4759 0.4023 4.6011 -1.2867 6.9347 0.5371 -7.4717 0.4023 4.6011 -1.2867 32.5562 12.4096 10.1861 1.0891 6.2188 13.2851 -7.5139 4.1087 4.7696 -4.9030 -1666.3231 -357.4558 -228.3230 47.1445 12.0985 49.8959 -37.2987 7.4939 -46.0533 -356.6759 -352.6429 -96.6105 -19.6726 4.9668 20.4043 0 -461.8949217 5.111E-9 1.982E-5 5.1557472,0.3992841,-5.5550313,0.2991136,3.4208368,-0.956602 C01 [X(C8H12O2)] -0.2683023 0.0937069 0.6379881 @ -0.000029007 0.000037073 0.000088489 -0.000016709 0.000002250 0.000029146 0.000011074 -0.000015612 0.000001207 -0.000000017 0.000008303 -0.000000972 -0.000001915 -0.000024201 -0.000009353 -0.000004333 -0.000000065 0.000005427 0.000015429 0.000020941 -0.000033359 0.000003341 -0.000012681 0.000004580 0.000049593 -0.000042668 -0.000071641 -0.000024165 0.000012707 -0.000019184 -0.000002741 0.000005539 -0.000000632 -0.000002213 -0.000000618 -0.000004888 0.000004595 0.000001868 0.000001134 -0.000000469 0.000002108 0.000004089 -0.000008291 0.000016597 -0.000005083 -0.000001396 0.000011510 0.000000650 0.000008018 0.000001822 -0.000003695 0.000001656 -0.000002734 -0.000002228 -0.000004022 -0.000003385 0.000006330 0.000004150 -0.000010393 -0.000002242 -0.000001054 -0.000008657 0.000007302 -0.000001522 0.000000297 0.000004923 128.08440000000002 AuxInfo=1/0/N:10,4,6,3,8,5,9,7,2,1/CRV:5.3,7.3,8.3,9.1/rA:22OO1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s1s2;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000074019 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,4,6,3,8,5,9,7,2,1/CRV:5.3,7.3,8.3,9.1/rA:22OO1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s1s2;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17095.inp" -scrdir="/scratch/" chk=000074019-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 000074019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000045 0.080052 0.018584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.924613e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 527.5010468996 124 288 124 38 38 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,4,6,3,8,5,9,7,2,1/CRV:5.3,7.3,8.3,9.1/rA:22OO1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s1s2;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347802 0.000000 3.828250 4.501296 0.000000 4.300092 4.975533 1.546720 0.000000 2.530847 3.029917 1.549222 2.549219 0.000000 3.818319 5.037550 2.549420 1.548673 3.040854 0.000000 1.449017 2.838237 2.514797 2.852416 1.513576 2.515256 0.000000 2.389908 3.918546 2.877838 2.546162 2.550167 1.518240 1.354326 0.000000 1.410449 1.248351 4.591905 5.121703 3.091384 4.883384 2.474930 3.534493 0.000000 2.387921 2.471212 5.953233 6.542476 4.459440 6.150816 3.761300 4.696854 1.513910 0.000000 4.682062 4.952174 1.106082 2.194625 2.183045 3.513358 3.459981 3.941056 5.237605 6.612750 0.000000 4.079020 5.189758 1.108227 2.178694 2.185923 2.772711 2.884808 3.113347 5.047282 6.260733 1.781744 0.000000 5.359908 6.057624 2.193916 1.106366 3.512807 2.188266 3.911968 3.484894 6.218375 7.629696 2.507267 2.544323 0.000000 4.469937 4.643381 2.176428 1.107912 2.767100 2.182705 3.106081 2.930627 5.030063 6.516817 2.541370 3.089768 1.781080 0.000000 2.948808 2.522116 2.200989 2.941086 1.106025 3.637558 2.152756 3.183460 3.028439 4.480387 2.451703 3.095907 3.900907 2.729194 0.000000 2.663843 3.234170 2.195909 3.502099 1.108089 3.947845 2.149983 3.326773 3.127784 4.267114 2.603494 2.444656 4.356543 3.825899 1.772791 0.000000 4.366548 5.899814 2.950111 2.192907 3.660530 1.110975 3.164150 2.155547 5.589140 6.740531 3.906091 2.746881 2.435735 3.086402 4.445599 4.378987 0.000000 4.486531 5.518150 3.498851 2.192077 3.940985 1.108151 3.300071 2.156274 5.444817 6.697566 4.352811 3.831156 2.608624 2.434422 4.342733 4.925592 1.769782 0.000000 2.565962 4.298828 3.963142 3.550673 3.528060 2.261339 2.116845 1.097034 3.718981 4.625520 5.034917 4.096154 4.409508 3.876849 4.111614 4.189302 2.672507 2.537611 0.000000 2.644990 3.186130 6.031849 6.813413 4.586216 6.444431 4.015155 5.011966 2.159927 1.103620 6.674308 6.170904 7.858407 6.938565 4.781809 4.149021 6.892034 7.123065 4.987544 0.000000 2.647930 3.172419 6.445585 6.842118 5.039487 6.211160 4.046477 4.704224 2.156666 1.103871 7.222513 6.705395 7.922480 6.841276 5.149018 4.982161 6.756195 6.642246 4.376335 1.776819 0.000000 3.336766 2.630169 6.659838 7.263428 5.122045 6.998097 4.602044 5.590180 2.150076 1.099297 7.205984 7.069287 8.359759 7.109590 4.934052 4.917308 7.670260 7.497095 5.563039 1.803811 1.802265 0.000000 C8H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,4,6,3,8,5,9,7,2,1/CRV:5.3,7.3,8.3,9.1/rA:22OO1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s1s2;s9;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.0511672 0.7297777 0.6577318 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= 18012 LenC2= 3413 LenP2D= 12093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.621937400008 -461.556948503721 0.064988896287 -461.773672355897 -0.216723852176 -461.770145454529 0.003526901369 -461.857261557119 -0.087116102591 -461.894425586841 -0.037164029722 -461.894727592106 -0.000302005265 -461.894867203874 -0.000139611768 -461.894871085478 -0.000003881603 -461.894907615149 -0.000036529671 -461.894907272125 0.000000343024 -461.894907770688 -0.000000498563 -461.894907777489 -0.000000006801 -461.894907785582 -0.000000008093 -461.894907786230 -0.000000000649 -461.894907786250 -0.000000000019 -461.894907786248 0.000000000002 -461.894907786 17 4.595968830469e+02 -2.132710110736e+03 6.837172730034e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31098719. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31096415. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 1.24D+02 5.18D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 3.79D+01 1.64D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 9.53D-02 3.68D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 2.68D-05 6.16D-04. 33 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 1.68D-09 5.76D-06. 4 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 1.12D-13 5.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.870 7.809 87.485 2.445 -1.273 68.873 165.330 27.445 161.617 3.015 -14.657 125.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT608.500S Tue Jun 6 21:12:25 2017 -18.80523 -18.76079 -10.03191 -9.95592 -9.90812 -9.90130 -9.89890 -9.89878 -9.89547 -9.89377 -1.00624 -0.93408 -0.75847 -0.69862 -0.67475 -0.66049 -0.57591 -0.55340 -0.51537 -0.45493 -0.43861 -0.41786 -0.41146 -0.40758 -0.38445 -0.38011 -0.37219 -0.36024 -0.34812 -0.34037 -0.33073 -0.31619 -0.28638 -0.28523 -0.28189 -0.26181 -0.22973 -0.20129 -0.04990 -0.00785 0.06543 0.09927 0.10361 0.11094 0.11858 0.12698 0.13689 0.13772 0.14343 0.16192 0.16669 0.17306 0.17884 0.18464 0.19487 0.19834 0.20623 0.21185 0.23213 0.24731 0.25133 0.25868 0.26884 0.28392 0.28670 0.30213 0.30682 0.32197 0.32745 0.35646 0.36681 0.37061 0.38878 0.39408 0.41293 0.43738 0.45230 0.46722 0.48794 0.50080 0.50720 0.52025 0.55786 0.57099 0.62181 0.64474 0.66436 0.68872 0.71470 0.76051 0.84106 0.86711 0.88198 0.88610 0.90263 0.94205 0.96261 0.98280 0.99440 1.02788 1.04471 1.06748 1.09423 1.10456 1.12421 1.14611 1.19338 1.22228 1.26986 1.30321 1.38778 1.42303 1.64606 1.72535 22.36045 22.38591 22.55113 22.60567 22.61091 22.64475 22.67088 22.71955 41.52361 41.53381 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C H H H H H H H H H H H H -0.299289 -0.234209 -0.410031 -0.410437 -0.483087 -0.415383 0.366904 -0.341107 0.255799 -0.747067 0.207651 0.205926 0.207808 0.210932 0.261396 0.222752 0.212224 0.216908 0.229676 0.247511 0.250006 0.245116 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.299289 -0.234209 0.003547 0.008303 0.001062 0.013749 0.366904 -0.111431 0.255799 -0.004435 0.00000 2.73696549e-01 3.44724239e-01 -5.42137611e-01 1.15870294e+02 7.80942911e+00 8.74848610e+01 2.44536489e+00 -1.27253482e+00 6.88731582e+01 -20.1734 -5.3885 -0.0005 0.0007 0.0008 6.3128 41.1747 54.7544 86.3838 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 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