Gaussian 09 GINC-KIMIK2068 CBGUSER 000290417 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 209.1539031999999 0 1 AuxInfo=1/0/N:13,14,9,7,11,10,12,8,2,6,5,3,4,1/E:(1,2)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:24SFOOO1NC3CC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s2s7;s1s6s9;s5s6s10;s3;s4;s8;s9;s6;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23579.inp" -scrdir="/scratch/" chk=000290417.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 2 0 0 0 0 0 0 0 0 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 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 R23 R24 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 13 13 13 14 14 14 11 24 10 8 13 8 14 12 11 12 17 8 9 10 15 11 16 12 18 19 20 21 22 23 1.7656 1.3536 1.3318 1.4358 1.4409 1.431 1.4428 1.2124 1.3902 1.4404 1.0265 1.5186 1.4341 1.3652 1.1068 1.3662 1.0927 1.4651 1.0987 1.0927 1.0947 1.0953 1.0971 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 11 11 12 8 8 9 3 3 3 4 4 7 7 7 11 2 2 7 1 1 6 5 5 6 3 3 3 18 18 19 4 4 4 21 21 22 1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 24 13 14 12 17 17 9 10 10 4 7 15 7 15 15 11 16 16 7 12 12 6 9 9 6 10 10 18 19 20 19 20 20 21 22 23 22 23 23 98.8539 115.3052 114.6062 122.0387 120.7431 117.2173 119.2884 121.9448 118.7571 106.1055 106.7054 112.6922 105.0367 110.5186 115.121 119.5973 117.1068 123.2956 121.9497 113.8647 124.1851 113.9669 124.0499 121.9827 117.5023 129.0593 113.4384 102.2726 110.9879 110.3438 110.8182 110.3335 111.71 109.9301 102.3138 110.392 110.8734 111.904 111.0286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 13 13 13 8 8 8 14 14 14 8 8 8 12 12 17 17 11 11 17 17 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 16 16 2 2 7 7 1 1 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 8 8 8 13 13 13 8 8 8 14 14 14 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 9 4 7 15 18 19 20 3 7 15 21 22 23 1 9 1 9 5 10 5 10 3 4 15 3 4 15 11 16 11 16 2 12 2 12 1 6 1 6 5 6 5 6 175.2441 -4.9892 -125.5599 122.8113 -4.4838 178.8655 60.6356 -63.7521 64.0452 176.836 -58.421 -60.0487 -177.8933 63.8784 179.7549 -0.0172 -0.5944 179.6335 -179.8944 0.0778 0.4432 -179.5846 81.8509 -30.5151 -152.3054 -97.0024 150.6316 28.8413 -178.5775 1.6352 0.3126 -179.4747 -1.1255 178.6016 -179.9846 -0.2576 -179.93 -0.1813 -0.1565 179.5921 -0.2199 179.8118 -179.9667 0.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5327 LenP2D= 17818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.27D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.00493 0.00557 0.00954 0.01148 0.01275 0.01304 0.01449 0.01513 0.01837 0.01916 0.01973 0.02239 0.02282 0.03314 0.07043 0.09107 0.09505 0.09987 0.10174 0.10594 0.10660 0.15329 0.15859 0.15999 0.16003 0.16009 0.16051 0.16127 0.16224 0.16556 0.19304 0.20573 0.21008 0.22949 0.23531 0.24653 0.24996 0.25078 0.25170 0.25367 0.26616 0.27207 0.28684 0.31604 0.32829 0.33409 0.33831 0.34023 0.34185 0.34362 0.34484 0.34514 0.34541 0.35573 0.38680 0.39439 0.39804 0.41008 0.43351 0.44516 0.45264 0.49429 0.50865 0.52414 0.90203 RFO step: Lambda=-1.28586457D-07. 1 2 3 0.00197287 0.00000333 0.00000000 0.00000315 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.45797 2.60968 2.65558 2.79685 2.77718 2.70365 2.78367 2.39020 2.62060 2.71281 1.93921 2.87241 2.71393 2.61669 2.10679 2.61644 2.06026 2.75709 2.08001 2.09645 2.09273 2.08505 2.07883 2.09632 1.66907 1.97903 1.97807 2.19266 2.10890 1.98155 2.08147 2.11543 2.08557 1.87344 1.92818 1.89015 1.87535 1.95151 1.94424 2.07640 2.07026 2.13624 2.09560 2.01710 2.17047 2.00264 2.18590 2.09445 2.10598 2.23049 1.94668 1.84533 1.94412 1.94768 1.91643 1.91079 1.89886 1.93031 1.84187 1.93125 1.92903 1.91615 1.91417 2.95649 -0.20654 -2.85324 1.39022 -0.74348 3.01098 0.93001 -1.19609 1.15337 -3.05573 -0.91720 -1.10380 3.09280 1.02343 3.11129 -0.01009 -0.04473 3.11708 -3.13723 0.01197 0.01788 -3.11611 1.37647 -0.66207 -2.80509 -1.72412 2.52053 0.37751 -3.08604 0.08087 0.01526 -3.10102 -0.05028 3.08738 3.13241 -0.01312 -3.12342 -0.00431 -0.00814 3.11096 0.00447 3.13778 -3.13335 -0.00004 -0.00004 -0.00002 -0.00007 -0.00003 0.00002 0.00009 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00006 -0.00004 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00023 0.00006 -0.00007 -0.00016 -0.00004 0.00026 0.00002 0.00018 0.00006 -0.00042 0.00003 0.00004 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00008 -0.00003 -0.00001 -0.00002 0.00004 -0.00008 -0.00028 -0.00008 0.00003 -0.00006 0.00003 -0.00009 0.00006 0.00003 0.00008 0.00006 -0.00006 -0.00004 0.00006 -0.00010 -0.00004 0.00006 -0.00003 -0.00005 0.00016 -0.00011 -0.00008 0.00010 -0.00002 0.00001 -0.00011 0.00010 0.00000 -0.00009 0.00011 -0.00012 0.00006 0.00003 0.00001 0.00012 -0.00005 0.00004 -0.00007 -0.00004 -0.00048 -0.00047 0.00147 0.00143 0.00156 0.00081 0.00100 0.00095 0.00030 0.00040 0.00028 0.00100 0.00088 0.00088 -0.00001 -0.00002 -0.00027 -0.00029 -0.00039 0.00016 -0.00015 0.00041 -0.00009 -0.00020 -0.00019 -0.00006 -0.00018 -0.00016 -0.00009 -0.00002 -0.00012 -0.00005 0.00072 0.00025 0.00075 0.00028 -0.00002 -0.00001 -0.00010 -0.00008 -0.00014 -0.00074 0.00031 -0.00029 -0.00020 -0.00011 -0.00017 -0.00007 0.00009 0.00011 0.00003 -0.00001 0.00006 0.00001 -0.00004 0.00000 0.00011 -0.00006 -0.00004 -0.00007 -0.00002 0.00002 -0.00002 -0.00011 -0.00001 0.00001 0.00001 -0.00009 0.00011 0.00027 0.00011 -0.00021 -0.00003 0.00024 0.00009 0.00004 -0.00013 0.00008 -0.00007 0.00008 0.00010 -0.00024 0.00005 0.00005 -0.00009 0.00004 0.00006 -0.00012 0.00006 -0.00001 -0.00010 0.00011 0.00006 -0.00017 0.00011 -0.00016 0.00004 -0.00009 0.00013 -0.00005 0.00012 -0.00006 -0.00007 -0.00006 -0.00014 0.00027 0.00005 -0.00301 -0.00316 0.00051 0.00038 0.00031 0.00181 0.00173 0.00161 0.00009 0.00010 0.00008 0.00182 0.00206 0.00208 -0.00047 -0.00033 -0.00045 -0.00031 0.00002 0.00047 0.00000 0.00045 0.00079 0.00067 0.00087 0.00083 0.00071 0.00091 0.00036 0.00037 0.00033 0.00033 -0.00024 -0.00019 -0.00021 -0.00016 0.00006 -0.00010 0.00005 -0.00011 0.00032 -0.00017 0.00027 -0.00022 0.00004 -0.00005 -0.00024 -0.00023 0.00005 0.00037 0.00005 0.00017 0.00012 -0.00041 -0.00001 0.00004 0.00012 -0.00010 -0.00005 -0.00011 -0.00002 0.00006 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00002 -0.00017 -0.00010 0.00027 0.00000 0.00010 -0.00010 0.00017 -0.00001 0.00002 0.00006 -0.00018 -0.00005 0.00001 -0.00003 0.00001 0.00001 0.00004 -0.00005 -0.00009 0.00000 0.00009 0.00007 -0.00028 0.00021 -0.00015 -0.00005 0.00002 0.00001 0.00001 0.00015 -0.00005 0.00005 -0.00011 -0.00010 0.00020 0.00000 -0.00349 -0.00363 0.00197 0.00181 0.00187 0.00262 0.00273 0.00256 0.00039 0.00050 0.00037 0.00282 0.00294 0.00296 -0.00048 -0.00035 -0.00072 -0.00059 -0.00038 0.00063 -0.00015 0.00086 0.00069 0.00046 0.00068 0.00076 0.00053 0.00074 0.00027 0.00035 0.00021 0.00029 0.00047 0.00006 0.00054 0.00013 0.00003 -0.00011 -0.00005 -0.00019 0.00019 -0.00091 0.00058 -0.00051 3.45800 2.60963 2.65534 2.79662 2.77723 2.70402 2.78372 2.39037 2.62072 2.71240 1.93919 2.87244 2.71404 2.61659 2.10675 2.61633 2.06025 2.75716 2.07999 2.09641 2.09270 2.08505 2.07883 2.09627 1.66909 1.97901 1.97810 2.19248 2.10881 1.98182 2.08146 2.11553 2.08547 1.87361 1.92817 1.89017 1.87541 1.95133 1.94419 2.07641 2.07023 2.13625 2.09561 2.01714 2.17043 2.00254 2.18590 2.09454 2.10604 2.23021 1.94689 1.84518 1.94407 1.94771 1.91644 1.91081 1.89901 1.93026 1.84192 1.93115 1.92893 1.91635 1.91418 2.95300 -0.21017 -2.85127 1.39203 -0.74161 3.01360 0.93274 -1.19353 1.15377 -3.05523 -0.91684 -1.10098 3.09574 1.02639 3.11080 -0.01044 -0.04545 3.11649 -3.13760 0.01260 0.01772 -3.11526 1.37717 -0.66160 -2.80441 -1.72336 2.52106 0.37825 -3.08577 0.08122 0.01547 -3.10073 -0.04981 3.08744 3.13295 -0.01299 -3.12338 -0.00442 -0.00819 3.11077 0.00465 3.13687 -3.13277 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000020 0.009769 0.001973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.016843e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 13 13 13 14 14 14 11 24 10 8 13 8 14 12 11 12 17 8 9 10 15 11 16 12 18 19 20 21 22 23 1.8299 1.381 1.4053 1.48 1.4696 1.4307 1.4731 1.2648 1.3868 1.4356 1.0262 1.52 1.4361 1.3847 1.1149 1.3846 1.0902 1.459 1.1007 1.1094 1.1074 1.1034 1.1001 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 11 11 12 8 8 9 3 3 3 4 4 7 7 7 11 2 2 7 1 1 6 5 5 6 3 3 3 18 18 19 4 4 4 21 21 22 1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 24 13 14 12 17 17 9 10 10 4 7 15 7 15 15 11 16 16 7 12 12 6 9 9 6 10 10 18 19 20 19 20 20 21 22 23 22 23 23 95.6305 113.3899 113.3351 125.6299 120.8313 113.5343 119.2592 121.205 119.4945 107.3403 110.4764 108.2975 107.4497 111.8131 111.3968 118.9687 118.6171 122.3974 120.0691 115.5716 124.359 114.7426 125.2431 120.003 120.6637 127.7978 111.5368 105.7295 111.39 111.5941 109.8033 109.4805 108.7966 110.5988 105.5316 110.6527 110.5255 109.7872 109.6739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 13 13 13 8 8 8 14 14 14 8 8 8 12 12 17 17 11 11 17 17 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 16 16 2 2 7 1 1 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 11 11 8 8 8 13 13 13 8 8 8 14 14 14 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 9 4 7 15 18 19 20 3 7 15 21 22 23 1 9 1 9 5 10 5 10 3 4 15 3 4 15 11 16 11 16 2 12 2 12 1 6 1 6 5 6 5 169.3945 -11.8339 -163.4788 79.6538 -42.5983 172.5164 53.2858 -68.5308 66.0834 -175.0807 -52.5519 -63.2428 177.2045 58.638 178.2636 -0.5779 -2.5629 178.5956 -179.7499 0.6858 1.0242 -178.5401 78.866 -37.9336 -160.7196 -98.7847 144.4156 21.6296 -176.8171 4.6333 0.8744 -177.6752 -2.881 176.8938 179.4736 -0.7515 -178.9587 -0.247 -0.4666 178.2451 0.256 179.7816 -179.528 -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 0 0 209.1539031999999 AuxInfo=1/0/N:13,14,9,7,11,10,12,8,2,6,5,3,4,1/E:(1,2)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:24SFOOO1NC3CC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s2s7;s1s6s9;s5s6s10;s3;s4;s8;s9;s6;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.855855 0.000000 5.742184 3.543970 0.000000 5.222954 4.147199 2.291087 0.000000 4.913965 2.781597 5.547890 5.921534 0.000000 2.654126 3.617842 4.918787 4.887479 2.271003 0.000000 4.089717 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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 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|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|23 H 1S|2S|24 H 1S|2S 0.74100 1.22743 0.97657 1.00862 1.07883 0.85622 1.79744 1.79117 1.80989 0.21028 0.21167 0.20940 0.70068 0.61426 0.84470 0.58581 0.34773 0.93419 1.13091 0.86136 1.02448 0.90579 1.40079 1.17361 1.37325 0.46978 0.33631 0.47321 1.13236 0.85937 0.94582 0.88977 1.25144 1.14462 1.03680 0.41499 0.36129 0.20784 1.13233 0.85939 0.94239 0.89875 1.01322 1.22538 1.19984 0.21361 0.40610 0.38180 1.13242 0.85925 0.97030 0.83988 1.17457 1.18063 1.06095 0.30478 0.32595 0.36483 1.15921 0.83105 0.83246 0.73864 0.98917 0.98896 1.12645 0.19830 0.11159 0.41643 1.17434 0.81392 0.75961 0.36892 0.90698 0.91111 0.79440 -0.14379 -0.12506 0.20507 1.17450 0.81396 0.75728 0.61013 0.88982 0.89617 0.72215 0.09563 0.18625 0.01242 1.17420 0.81410 0.73857 0.50518 0.90924 0.91176 0.85202 -0.10119 0.15132 0.22355 1.17427 0.81388 0.76477 0.35547 0.92372 0.75492 0.88960 0.03690 0.05470 0.19285 1.17432 0.81408 0.74652 0.57720 0.93192 0.82805 0.83446 0.09271 -0.02285 0.21118 1.17441 0.81400 0.78931 0.18946 0.92231 0.82374 0.79596 0.16895 0.11164 0.16376 1.17433 0.81432 0.75297 0.66407 0.90254 0.88353 0.86829 0.15835 0.15833 0.14435 1.17432 0.81429 0.75135 0.65829 0.70517 0.96910 0.97951 0.05755 0.19131 0.20673 0.51557 0.24838 0.50492 0.22347 0.48380 0.17282 0.51435 0.24531 0.52035 0.27104 0.51699 0.24851 0.51479 0.24970 0.51506 0.24852 0.51936 0.27578 0.50384 0.35565 4.5717 -3.0391 0.7379 5.5390 -82.4274 -90.2913 -88.8616 12.9610 -4.4395 -1.4808 4.7660 -3.0978 -1.6681 12.9610 -4.4395 -1.4808 150.0263 22.1299 -7.6426 58.1213 0.9198 9.9138 48.2677 26.5392 21.9637 -12.8952 -2672.5898 -1213.9687 -543.0310 -102.2398 102.0496 -140.5955 200.5344 111.2055 235.8155 -780.7698 -546.4053 -306.1517 97.3660 22.4629 -69.6260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.1539031999999 AuxInfo=1/0/N:13,14,9,7,11,10,12,8,2,6,5,3,4,1/E:(1,2)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:24SFOOO1NC3CC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s2s7;s1s6s9;s5s6s10;s3;s4;s8;s9;s6;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.015414 0.000000 5.891362 3.644751 0.000000 5.434830 4.115667 2.345128 0.000000 5.044418 2.853387 5.683918 5.988313 0.000000 2.719515 3.673781 4.969085 4.927517 2.347915 0.000000 4.171564 2.417045 2.464728 2.379413 3.699278 2.774139 0.000000 5.411707 2.878237 1.480029 1.430708 4.978405 4.292986 1.520012 0.000000 2.861721 3.728112 3.213601 2.786174 4.177904 2.400073 1.436148 2.550854 0.000000 4.611804 1.405274 3.379004 3.606210 2.447543 2.393164 1.384694 2.531554 2.436813 0.000000 1.829879 4.193747 4.430206 4.137946 3.640073 1.386762 2.430156 3.814981 1.384560 2.788544 0.000000 4.115031 2.423512 4.648999 4.834297 1.264839 1.435558 2.515234 3.904080 2.915588 1.458991 2.510653 0.000000 6.689306 3.366042 1.469622 3.662792 5.500868 5.316015 3.145182 2.465204 4.131518 3.510601 5.116008 4.706184 0.000000 6.838671 5.059226 2.881764 1.473057 7.271473 6.379426 3.733790 2.426197 4.239096 4.849117 5.603114 6.177673 4.089968 0.000000 6.302597 2.467746 2.114114 2.115474 5.022367 4.830677 2.188570 1.114867 3.465905 2.680690 4.606387 4.134759 2.581208 2.663775 0.000000 3.078612 4.593254 3.221933 2.467317 5.267744 3.403922 2.179680 2.727860 1.090245 3.412272 2.173292 4.005099 4.411389 3.806618 3.772383 0.000000 2.790561 4.477995 5.951451 5.930686 2.494787 1.026183 3.799676 5.318164 3.333583 3.308847 2.105907 2.071311 6.226616 7.389713 5.833791 4.262200 0.000000 7.297993 4.433361 2.061157 4.376118 6.425555 6.151455 4.098338 3.371993 4.895808 4.539494 5.866779 5.647520 1.100694 4.607028 3.569163 5.033810 7.022514 0.000000 7.453798 3.167831 2.140044 3.906228 5.677610 5.840525 3.561255 2.700917 4.769291 3.723216 5.773527 5.012077 1.109391 4.119463 2.334255 5.104580 6.761358 1.808224 0.000000 6.210413 2.916004 2.141056 4.153798 4.640567 4.605763 2.936531 2.820745 3.885625 2.972393 4.615208 3.945001 1.107428 4.869708 2.995016 4.390454 5.436561 1.803031 1.802459 0.000000 7.209436 5.438844 2.577126 2.128600 7.710305 6.809410 4.130729 2.732356 4.619645 5.263777 6.003513 6.612930 3.720053 1.103360 3.046941 4.133313 7.822172 3.990273 3.844111 4.636813 0.000000 7.012254 5.951934 3.842185 2.061037 7.983059 6.895531 4.436660 3.328619 4.677911 5.617087 5.992634 6.852262 5.135888 1.100071 3.646015 4.068648 7.871514 5.609349 5.216501 5.881263 1.810722 0.000000 7.540272 4.859847 3.323224 2.133823 7.303531 6.743569 4.058766 2.700704 4.836786 4.937562 6.155579 6.326028 4.245818 1.109325 2.458093 4.600519 7.757046 4.848912 3.979605 5.043446 1.810169 1.806225 0.000000 1.380981 6.404961 5.469605 4.930563 5.989522 3.654950 4.219117 5.153995 2.786909 5.025953 2.398214 4.901968 6.465140 6.206710 6.169748 2.496934 3.982344 6.952123 7.299647 6.179988 6.479749 6.270694 7.052097 0.000000 0.7295561 0.4205022 0.3064352 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= 163 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5345 LenP2D= 17834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.38D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1087.96855843941 -1087.75747152019 0.211086919226 -1088.09901462812 -0.341543107936 -1088.14085225107 -0.041837622951 -1088.21065876733 -0.069806516258 -1088.21776680851 -0.007108041175 -1088.21842374245 -0.000656933942 -1088.21852562378 -0.000101881332 -1088.21853345558 -0.000007831802 -1088.21853452905 -0.000001073468 -1088.21859562026 -0.000061091210 -1088.21859557436 0.000000045903 -1088.21859565432 -0.000000079964 -1088.21859585582 -0.000000201497 -1088.21859588367 -0.000000027849 -1088.21859588467 -0.000000001006 -1088.21859588480 -0.000000000126 -1088.21859588479 0.000000000012 -1088.21859588 18 1.084974754168e+03 -4.617030845339e+03 1.417933512232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79864073e+00 -1.19567176e+00 2.90301601e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 9 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026278278 -0.018829850 0.007069030 0.021976135 0.052490760 -0.016820021 -0.001079337 -0.007256241 -0.007567635 -0.012790013 -0.000226993 0.014114433 -0.046646799 0.061790527 -0.021015216 0.022603193 -0.006010698 0.002744617 0.003518910 -0.001823866 0.008080166 -0.010198672 -0.016149647 0.009234846 0.018027090 0.002550527 -0.002001808 -0.029019753 -0.034199301 0.010749900 -0.006427702 0.007059620 -0.003803524 0.027904691 -0.054822370 0.018139760 -0.001909830 -0.007213897 -0.011545801 -0.002446538 -0.009167679 0.004703086 -0.001472217 0.005176528 -0.003653260 -0.003251390 0.000380469 0.000919383 0.001391459 0.004245913 -0.001474705 0.004442178 0.005226251 -0.005021123 0.008937107 0.006406185 0.001365207 -0.000587421 0.008252737 -0.004235204 0.006117675 -0.001377727 -0.004203296 0.008466955 -0.000146881 0.001240789 0.007606944 0.008354222 0.002208332 0.011115612 -0.004708588 0.000772045 0.061790527 0.016816316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.23890769747 -1088.23892387663 -0.000016179158 -1088.23891909131 0.000004785321 -1088.23892465186 -0.000005560549 -1088.23892481648 -0.000000164620 -1088.23892482950 -0.000000013024 -1088.23892483208 -0.000000002581 -1088.23892483215 -0.000000000068 -1088.23892483215 -0.000000000002 -1088.23892483 9 1.084096454573e+03 -4.594833705583e+03 1.407289579731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.130528 -24.287877 -18.787401 -18.778785 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57.391688 57.397712 57.394919 57.403940 57.388806 80.074084 105.845743 105.846277 105.842772 135.432938 495.193892 1.084096454573D+03 PT1771.100S 2018-04-12T10:47:23.000+02:00 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 23 24 S F O O O N C C C C C C C C H H H H H H H H H H 0.054127 -0.149491 -0.244308 -0.272803 -0.213566 -0.392280 0.334501 -0.158302 -0.178754 0.038906 -0.187595 0.046465 -0.521071 -0.507615 0.236044 0.271606 0.343383 0.240340 0.208611 0.234500 0.235511 0.236422 0.204861 0.140507 0.00000 -14.07518 -10.02162 -10.01929 -10.00966 -10.00211 -9.95275 -9.94638 -9.94489 -9.93082 -7.73299 -5.75645 -5.75114 -5.74143 -1.11722 -0.98308 -0.96308 -0.92361 -0.89894 -0.77727 -0.75545 -0.68477 -0.67853 -0.62689 -0.62109 -0.59659 -0.55476 -0.52181 -0.50517 -0.46609 -0.45986 -0.45697 -0.44835 -0.42410 -0.41220 -0.40169 -0.39485 -0.38837 -0.38399 -0.37824 -0.36932 -0.36340 -0.33913 -0.33101 -0.32724 -0.29920 -0.28971 -0.27368 -0.25239 -0.23661 -0.22627 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13053 -24.28788 -18.78740 -18.77878 -18.74392 -14.07518 -10.02162 -10.01929 -10.00966 -10.00211 -9.95275 -9.94638 -9.94489 -9.93082 -7.73299 -5.75645 -5.75114 -5.74143 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-0.17338 -0.00278 -0.18409 0.16548 -0.00983 0.02728 -0.13510 -0.11706 -0.41354 0.52122 0.53864 0.23362 -1.11816 -0.58976 -0.66838 -0.35814 0.27917 -0.22189 -0.73554 0.09722 -0.34969 0.07354 0.15372 0.43306 -0.71662 -0.16662 0.23582 0.05771 -0.22955 0.44514 -0.34358 0.00348 -0.20451 -0.12400 -0.06267 0.05712 -0.06898 0.14941 -0.09789 -0.06218 0.03575 -0.12028 0.04191 -0.00822 0.04883 -0.03295 0.02477 0.01699 -0.15527 0.32561 -0.23029 0.01053 0.06078 0.00106 -0.00675 0.01797 -0.00553 -0.00305 -0.01157 0.00309 -0.00204 -0.00233 0.00508 0.00271 -0.04759 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|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|23 H 1S|2S|24 H 1S|2S 0.74104 1.22737 0.97735 1.00827 1.08440 0.86879 1.79642 1.78905 1.81098 0.21061 0.21207 0.20938 0.68373 0.58483 0.85614 0.58663 0.33788 0.96946 1.13099 0.86131 1.02695 0.91789 1.37035 1.15870 1.38543 0.46794 0.36689 0.49314 1.13244 0.85932 0.94920 0.90546 1.28899 1.15198 0.95682 0.47127 0.37469 0.16834 1.13237 0.85936 0.94454 0.91247 1.01462 1.23617 1.16757 0.23680 0.41408 0.36561 1.13254 0.85915 0.97532 0.86463 1.18840 1.12962 1.05246 0.34445 0.31907 0.37790 1.15921 0.83107 0.83304 0.73510 1.00135 0.98051 1.12454 0.21516 0.07413 0.42107 1.17437 0.81394 0.76136 0.36914 0.91125 0.90768 0.78256 -0.14107 -0.15201 0.23223 1.17453 0.81394 0.75099 0.63071 0.87396 0.89793 0.71739 0.07750 0.18346 0.00481 1.17424 0.81409 0.74127 0.52243 0.89934 0.91854 0.84018 -0.10742 0.15612 0.22511 1.17439 0.81388 0.76273 0.41025 0.89721 0.73898 0.88125 0.02607 0.03520 0.20823 1.17441 0.81411 0.74538 0.59384 0.92232 0.80729 0.82147 0.08422 -0.00857 0.22059 1.17446 0.81405 0.78542 0.21844 0.90649 0.81858 0.79056 0.17595 0.09667 0.17345 1.17436 0.81436 0.74825 0.67459 0.96796 0.86269 0.80224 0.20818 0.14549 0.11007 1.17437 0.81430 0.74931 0.67029 0.69341 0.96216 0.97378 0.06443 0.19247 0.20587 0.51249 0.26603 0.50646 0.22050 0.48410 0.16711 0.51288 0.25159 0.51173 0.27781 0.51285 0.25637 0.51016 0.24343 0.51371 0.25113 0.51245 0.28318 0.49149 0.36532 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 23 24 S F O O O N C C C C C C C C H H H H H H H H H H 0.045614 -0.179583 -0.258500 -0.283588 -0.243548 -0.375168 0.340557 -0.125201 -0.183907 0.051808 -0.175071 0.045926 -0.508167 -0.500387 0.221481 0.273039 0.348790 0.235529 0.210459 0.230782 0.246411 0.235157 0.204374 0.143192 0.00000 1.19949034e+00 -1.50127207e+00 1.68381367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0488 -3.8159 0.4280 4.9030 -83.4723 -92.5346 -87.7477 14.0282 -1.2891 -0.5797 4.4459 -4.6164 0.1705 14.0282 -1.2891 -0.5797 118.1664 6.7588 -8.9324 48.3354 2.6530 19.1662 44.2548 28.5106 20.2729 -12.8774 -2567.3930 -1253.8778 -547.1567 -122.5503 86.0056 -94.4080 177.7109 34.6463 196.8725 -768.4326 -528.5743 -329.4734 74.8838 -3.6473 -69.0831 0 -1088.2389248 6.939E-9 2.937E-5 3.3054219,-3.4321891,0.1267672,10.4296085,-0.9583918,-0.4310267 C01 [X(C8H10F1N1O3S1)] 1.1994903 -1.5012721 0.1683814 @ 0.000043296 0.000031151 0.000018488 -0.000033100 -0.000067224 -0.000009786 -0.000011787 0.000032420 0.000021830 0.000039446 0.000015688 0.000060407 0.000024028 -0.000006344 -0.000032670 -0.000068685 0.000007051 -0.000041424 0.000022815 0.000055794 -0.000024343 -0.000047444 -0.000030709 -0.000055029 -0.000060271 -0.000035604 0.000004928 0.000060488 0.000032784 -0.000007878 0.000018909 -0.000019279 0.000003084 -0.000010502 0.000021468 0.000069156 0.000015503 0.000059323 -0.000027171 0.000039670 0.000023566 0.000014223 -0.000002292 -0.000015603 -0.000009449 0.000003803 0.000011250 0.000001787 0.000012906 -0.000015967 -0.000005947 -0.000009965 -0.000023112 0.000010597 0.000004871 -0.000030769 -0.000000067 -0.000003765 -0.000011263 0.000000373 -0.000008360 -0.000011797 0.000006465 0.000011280 -0.000013259 -0.000001684 -0.000021547 -0.000016724 0.000014712 -0.000019298 0.000007161 -0.000010602 209.1539031999999 AuxInfo=1/0/N:13,14,9,7,11,10,12,8,2,6,5,3,4,1/E:(1,2)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:24SFOOO1NC3CC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s2s7;s1s6s9;s5s6s10;s3;s4;s8;s9;s6;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000290417 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10FNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.1539031999999 0 1 AuxInfo=1/0/N:13,14,9,7,11,10,12,8,2,6,5,3,4,1/E:(1,2)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:24SFOOO1NC3CC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s2s7;s1s6s9;s5s6s10;s3;s4;s8;s9;s6;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24284.inp" -scrdir="/scratch/" chk=000290417-Freq.chk nprocshared=4 mem=3GB #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 000290417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 2 0 0 0 0 0 0 0 0 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 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| 0.000116 0.000042 0.139458 0.020092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.034772e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.2087678565 168 388 168 57 57 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 24 24 24 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 0 0 209.1539031999999 AuxInfo=1/0/N:13,14,9,7,11,10,12,8,2,6,5,3,4,1/E:(1,2)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:24SFOOO1NC3CC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s2s7;s1s6s9;s5s6s10;s3;s4;s8;s9;s6;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.015414 0.000000 5.891361 3.644751 0.000000 5.434830 4.115666 2.345128 0.000000 5.044419 2.853387 5.683917 5.988312 0.000000 2.719515 3.673781 4.969085 4.927516 2.347916 0.000000 4.171564 2.417044 2.464728 2.379412 3.699278 2.774139 0.000000 5.411707 2.878237 1.480028 1.430707 4.978405 4.292985 1.520013 0.000000 2.861721 3.728112 3.213601 2.786174 4.177905 2.400073 1.436149 2.550854 0.000000 4.611804 1.405274 3.379003 3.606209 2.447544 2.393164 1.384693 2.531553 2.436813 0.000000 1.829879 4.193747 4.430206 4.137946 3.640073 1.386762 2.430155 3.814980 1.384560 2.788544 0.000000 4.115031 2.423512 4.648999 4.834296 1.264839 1.435558 2.515234 3.904080 2.915589 1.458992 2.510654 0.000000 6.689305 3.366042 1.469622 3.662792 5.500868 5.316015 3.145182 2.465204 4.131518 3.510601 5.116008 4.706185 0.000000 6.838672 5.059226 2.881764 1.473057 7.271473 6.379426 3.733790 2.426197 4.239096 4.849116 5.603114 6.177673 4.089968 0.000000 6.302597 2.467746 2.114113 2.115474 5.022368 4.830677 2.188570 1.114868 3.465905 2.680690 4.606387 4.134760 2.581208 2.663775 0.000000 3.078612 4.593254 3.221933 2.467317 5.267744 3.403922 2.179681 2.727860 1.090245 3.412272 2.173292 4.005100 4.411389 3.806618 3.772383 0.000000 2.790562 4.477995 5.951450 5.930686 2.494787 1.026183 3.799676 5.318164 3.333583 3.308847 2.105907 2.071310 6.226616 7.389713 5.833791 4.262200 0.000000 7.297992 4.433360 2.061157 4.376117 6.425554 6.151454 4.098338 3.371992 4.895808 4.539494 5.866778 5.647520 1.100694 4.607028 3.569162 5.033811 7.022514 0.000000 7.453798 3.167831 2.140044 3.906227 5.677610 5.840525 3.561256 2.700917 4.769291 3.723216 5.773527 5.012077 1.109392 4.119463 2.334254 5.104581 6.761358 1.808224 0.000000 6.210413 2.916003 2.141056 4.153797 4.640566 4.605763 2.936531 2.820745 3.885625 2.972392 4.615207 3.945001 1.107428 4.869708 2.995016 4.390455 5.436561 1.803031 1.802459 0.000000 7.209436 5.438844 2.577126 2.128600 7.710305 6.809410 4.130729 2.732356 4.619645 5.263777 6.003513 6.612930 3.720054 1.103360 3.046941 4.133314 7.822172 3.990273 3.844111 4.636814 0.000000 7.012254 5.951934 3.842184 2.061037 7.983059 6.895531 4.436660 3.328618 4.677910 5.617086 5.992634 6.852262 5.135887 1.100070 3.646015 4.068648 7.871514 5.609348 5.216500 5.881263 1.810721 0.000000 7.540273 4.859846 3.323224 2.133823 7.303530 6.743569 4.058766 2.700704 4.836786 4.937561 6.155579 6.326028 4.245818 1.109325 2.458093 4.600520 7.757046 4.848911 3.979605 5.043446 1.810169 1.806225 0.000000 1.380981 6.404961 5.469605 4.930563 5.989522 3.654950 4.219117 5.153995 2.786909 5.025953 2.398214 4.901969 6.465140 6.206710 6.169748 2.496933 3.982344 6.952123 7.299647 6.179988 6.479748 6.270694 7.052097 0.000000 C8H10FNO3S 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 0 0 209.1539031999999 AuxInfo=1/0/N:13,14,9,7,11,10,12,8,2,6,5,3,4,1/E:(1,2)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:24SFOOO1NC3CC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s2s7;s1s6s9;s5s6s10;s3;s4;s8;s9;s6;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7295561 0.4205022 0.3064352 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= 5886 NPrTT= 29726 LenC2= 5345 LenP2D= 17834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.38D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1087.99532820154 -1087.23757520051 0.757753001034 -1087.82540028331 -0.587825082806 -1088.18459435192 -0.359194068605 -1088.20965180423 -0.025057452312 -1088.23612134573 -0.026469541495 -1088.23852014743 -0.002398801704 -1088.23881598292 -0.000295835492 -1088.23885742828 -0.000041445356 -1088.23886130683 -0.000003878552 -1088.23893374974 -0.000072442907 -1088.23893365987 0.000000089861 -1088.23893395193 -0.000000292056 -1088.23893406560 -0.000000113665 -1088.23893411123 -0.000000045636 -1088.23893411869 -0.000000007458 -1088.23893411890 -0.000000000208 -1088.23893411885 0.000000000048 -1088.23893411889 -0.000000000042 -1088.23893412 19 1.084096267496e+03 -4.594833255198e+03 1.407289285726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190892. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.44D-15 1.33D-09 XBig12= 4.25D+02 1.49D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.44D-15 1.33D-09 XBig12= 1.76D+02 2.44D+00. 72 vectors produced by pass 2 Test12= 8.44D-15 1.33D-09 XBig12= 7.85D-01 1.26D-01. 72 vectors produced by pass 3 Test12= 8.44D-15 1.33D-09 XBig12= 9.39D-04 4.29D-03. 55 vectors produced by pass 4 Test12= 8.44D-15 1.33D-09 XBig12= 1.76D-07 4.66D-05. 11 vectors produced by pass 5 Test12= 8.44D-15 1.33D-09 XBig12= 2.76D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 8.44D-15 1.33D-09 XBig12= 2.76D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.00D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.758 -3.796 149.863 1.714 -6.297 74.770 262.066 -0.209 338.207 2.778 -30.611 115.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT978.800S 2018-04-12T10:51:34.000+02:00 -88.13054 -24.28788 -18.78740 -18.77880 -18.74392 -14.07518 -10.02162 -10.01929 -10.00967 -10.00211 -9.95275 -9.94638 -9.94491 -9.93083 -7.73300 -5.75645 -5.75115 -5.74144 -1.11723 -0.98308 -0.96308 -0.92361 -0.89894 -0.77727 -0.75545 -0.68477 -0.67853 -0.62689 -0.62109 -0.59660 -0.55476 -0.52181 -0.50517 -0.46610 -0.45986 -0.45697 -0.44835 -0.42410 -0.41220 -0.40169 -0.39485 -0.38837 -0.38399 -0.37824 -0.36932 -0.36340 -0.33914 -0.33101 -0.32725 -0.29920 -0.28971 -0.27368 -0.25239 -0.23661 -0.22628 -0.21853 -0.19863 -0.08793 -0.04844 -0.03954 -0.00698 0.02707 0.03881 0.04559 0.06839 0.07517 0.09396 0.10112 0.12413 0.12826 0.13499 0.15089 0.15651 0.16314 0.16615 0.18051 0.18634 0.19499 0.20909 0.21550 0.21888 0.23586 0.24401 0.25547 0.26846 0.27292 0.28288 0.29416 0.30194 0.31178 0.31929 0.32354 0.34000 0.35213 0.37174 0.38542 0.39121 0.40358 0.42800 0.43605 0.44042 0.45384 0.46941 0.48170 0.50413 0.51988 0.52794 0.53537 0.54578 0.57321 0.59368 0.61978 0.66252 0.70966 0.71696 0.74123 0.76622 0.76767 0.79300 0.80231 0.83405 0.84307 0.84846 0.87188 0.88261 0.90344 0.92522 0.94942 0.95180 0.99010 1.00870 1.01395 1.02691 1.03320 1.04678 1.07521 1.08510 1.09853 1.10373 1.11795 1.15834 1.17788 1.20525 1.27924 1.32946 1.37358 1.65440 1.71032 1.78850 1.96058 5.05753 5.09897 5.12710 7.35938 22.27053 22.47823 22.49559 22.51474 22.52752 22.58371 22.65204 22.71386 31.43688 41.49838 41.54570 41.56536 52.99077 191.60665 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 23 24 S F O O O N C C C C C C C C H H H H H H H H H H 0.045715 -0.179554 -0.258438 -0.283606 -0.243569 -0.375111 0.340683 -0.125321 -0.183822 0.051673 -0.175237 0.045946 -0.508366 -0.500425 0.221570 0.273000 0.348786 0.235577 0.210514 0.230821 0.246422 0.235168 0.204389 0.143185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S F O O O N C C C C C C C C 0.188900 -0.179554 -0.258438 -0.283606 -0.243569 -0.026325 0.340683 0.096249 0.089178 0.051673 -0.175237 0.045946 0.168547 0.185554 0.00000 -8.02331493e-01 -1.69358125e+00 4.56725653e-01 1.53757700e+02 -3.79611643e+00 1.49863048e+02 1.71383132e+00 -6.29732974e+00 7.47702633e+01 -63.3469 -6.5344 -0.0025 -0.0024 -0.0016 3.3277 7.2559 33.6683 65.1532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -63.2039 33.6626 65.1330 85.8341 95.0812 109.4928 127.2330 162.1309 169.9464 197.8781 214.9071 249.7191 256.7489 291.4183 325.6650 335.3226 354.8449 370.6603 497.1050 528.3383 558.5117 579.8373 606.9604 640.6772 705.6962 747.8063 750.3596 821.0860 860.0121 873.2079 905.3107 926.6169 998.4770 1013.1985 1074.1215 1088.8755 1111.9298 1114.0520 1145.9192 1158.0052 1164.7149 1205.7963 1270.9813 1319.0939 1343.4590 1401.3568 1423.6235 1427.2964 1436.5719 1454.8057 1456.6662 1476.7999 1479.4458 1550.3307 1594.6437 1654.4550 2468.5020 2927.1567 2951.3180 2961.9200 3035.5642 3070.1384 3114.5364 3128.1738 3202.6731 3501.9818 1.0927 4.4215 3.9724 2.6946 4.1311 8.4825 1.6785 2.6292 2.0738 1.5675 5.1558 5.7804 4.3034 6.9246 5.1868 6.1293 14.5395 5.6762 6.1353 7.5734 5.5288 6.6000 3.7219 5.7820 2.0046 3.2954 6.2385 1.4320 5.0086 1.2494 6.4697 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