Gaussian 09 GINC-KIMIK2099 CBGUSER 000011610 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0749 0 1 AuxInfo=1/0/N:7,5,6,3,4,1,2/CRV:1.3,3.3/rA:21CCCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5585.inp" -scrdir="/scratch/" chk=000011610.chk nprocshared=8 mem=21GB #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 000011610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 2 3 8 9 4 10 11 5 12 13 6 14 15 16 17 18 7 19 20 21 1.5318 1.5291 1.0966 1.0967 1.532 1.0977 1.0976 1.5204 1.0963 1.0962 1.5005 1.0969 1.0972 1.0947 1.0947 1.0945 1.3377 1.0868 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 16 16 17 4 4 7 6 6 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 7 19 19 20 21 21 111.2101 109.5898 109.3824 109.7369 109.6453 107.188 113.0736 109.2631 109.1101 109.2245 109.3125 106.6545 111.4968 109.8502 109.8885 109.2373 109.0388 107.2269 113.0441 109.2671 109.1622 108.2041 110.4107 106.5363 110.9863 111.0078 110.2618 108.3047 108.094 108.0805 123.9937 117.3193 118.6839 120.4096 121.5776 118.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 14 14 15 15 4 4 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 7 19 7 19 7 19 20 21 20 21 -178.8323 -56.9619 59.2945 59.6604 -178.4691 -62.2127 -57.5792 64.2913 -179.4523 178.3258 -60.4313 57.3074 -60.2528 60.9901 178.7287 57.2267 178.4696 -63.7918 -179.0526 60.3947 -55.7515 59.0552 -61.4974 -177.6436 -57.2932 -177.8458 66.0079 60.1685 -60.3383 179.9166 -61.4305 178.0626 58.3175 -178.3184 61.1747 -58.5704 119.8823 -60.7761 -118.9616 60.3801 -2.726 176.6156 179.6744 -0.374 0.3411 -179.7072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 2485 NPrTT= 12124 LenC2= 2377 LenP2D= 8534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.02D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00345 0.00380 0.00494 0.00613 0.01696 0.02913 0.02989 0.03469 0.03486 0.03549 0.04110 0.04810 0.04827 0.04938 0.05467 0.05544 0.05642 0.08293 0.08445 0.08503 0.09451 0.12225 0.12271 0.12281 0.12931 0.15831 0.15994 0.16000 0.16001 0.16008 0.16258 0.21554 0.21842 0.21918 0.22009 0.23605 0.29031 0.29524 0.29718 0.31755 0.32969 0.33888 0.33957 0.33968 0.34050 0.34059 0.34085 0.34103 0.34200 0.34275 0.34389 0.34842 0.35227 0.35458 0.35559 0.59272 RFO step: Lambda=-5.82361170D-08. 1 2 3 0.00136723 0.00000135 0.00000000 0.00000093 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.91985 2.92146 2.09798 2.09852 2.93469 2.09763 2.09456 2.91778 2.09599 2.09629 2.86116 2.09994 2.09296 2.09094 2.09103 2.08925 2.56459 2.08343 2.07124 2.07403 1.97491 1.90904 1.90885 1.90654 1.90687 1.85371 1.97028 1.90847 1.91549 1.90665 1.90323 1.85622 1.97167 1.90472 1.90480 1.91290 1.91206 1.85396 1.96808 1.88824 1.91398 1.91002 1.91750 1.86284 1.93715 1.93709 1.94646 1.87768 1.88128 1.88139 2.19154 2.01729 2.07431 2.12521 2.12038 2.03760 3.14022 -1.01664 1.01324 1.01048 3.13681 -1.11650 -1.01294 1.11338 -3.13992 -3.14038 -1.00781 1.01126 -1.00925 1.12332 -3.14079 1.01167 -3.13894 -1.11987 3.09313 0.97818 -1.04734 0.96578 -1.14917 3.10849 -1.05618 3.11205 1.08653 1.04456 -1.04261 -3.14067 -1.08342 3.11260 1.01454 -3.11115 1.08487 -1.01320 2.11583 -1.01523 -2.06483 1.08729 -0.02491 3.12722 -3.13410 0.00830 -0.00336 3.13905 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00011 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00000 -0.00003 -0.00005 -0.00003 -0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00018 0.00002 -0.00006 -0.00005 -0.00004 -0.00007 0.00014 0.00005 0.00000 -0.00008 -0.00007 -0.00005 0.00010 -0.00004 -0.00004 0.00003 0.00003 -0.00009 0.00000 -0.00005 -0.00001 0.00006 0.00000 -0.00001 0.00001 0.00002 0.00012 -0.00006 -0.00004 -0.00005 0.00012 -0.00014 0.00002 0.00007 0.00003 -0.00010 -0.00047 -0.00044 -0.00048 -0.00055 -0.00052 -0.00055 -0.00044 -0.00041 -0.00044 0.00028 0.00035 0.00021 0.00039 0.00047 0.00032 0.00025 0.00033 0.00018 -0.00086 -0.00090 -0.00086 -0.00096 -0.00100 -0.00096 -0.00081 -0.00086 -0.00082 0.00009 0.00015 0.00013 0.00005 0.00012 0.00009 0.00013 0.00019 0.00016 0.00078 0.00064 0.00075 0.00062 0.00079 0.00065 -0.00010 -0.00010 0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00009 0.00003 0.00006 0.00002 0.00000 0.00000 0.00003 0.00004 0.00003 0.00002 0.00002 0.00005 0.00002 0.00002 0.00003 0.00000 -0.00011 0.00005 0.00008 0.00000 -0.00006 0.00007 0.00011 -0.00001 0.00001 -0.00008 -0.00001 -0.00003 -0.00005 0.00003 0.00005 -0.00006 -0.00005 0.00010 0.00012 0.00010 0.00011 -0.00032 0.00005 -0.00007 0.00005 0.00003 -0.00004 0.00005 -0.00003 -0.00005 0.00002 0.00003 -0.00005 -0.00015 0.00007 0.00008 -0.00024 -0.00027 -0.00031 -0.00019 -0.00022 -0.00026 -0.00034 -0.00037 -0.00040 -0.00035 -0.00044 -0.00029 -0.00037 -0.00047 -0.00031 -0.00032 -0.00042 -0.00026 0.00003 0.00028 0.00026 0.00003 0.00028 0.00026 0.00011 0.00037 0.00034 0.00045 0.00035 0.00041 0.00050 0.00039 0.00046 0.00044 0.00034 0.00041 0.00254 0.00287 0.00252 0.00285 0.00228 0.00261 0.00041 -0.00053 0.00007 -0.00087 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00007 -0.00002 -0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00007 0.00006 0.00002 -0.00006 -0.00010 -0.00001 0.00025 0.00004 0.00001 -0.00016 -0.00009 -0.00008 0.00005 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00012 0.00004 0.00010 -0.00025 0.00006 -0.00008 0.00005 0.00005 0.00008 -0.00002 -0.00007 -0.00010 0.00014 -0.00011 -0.00003 -0.00008 0.00010 -0.00002 -0.00071 -0.00072 -0.00078 -0.00074 -0.00074 -0.00081 -0.00078 -0.00078 -0.00085 -0.00007 -0.00009 -0.00008 0.00002 0.00000 0.00001 -0.00007 -0.00009 -0.00008 -0.00083 -0.00062 -0.00060 -0.00093 -0.00072 -0.00070 -0.00070 -0.00049 -0.00047 0.00054 0.00050 0.00054 0.00055 0.00051 0.00055 0.00057 0.00052 0.00057 0.00332 0.00351 0.00327 0.00347 0.00307 0.00326 0.00031 -0.00063 0.00011 -0.00083 2.91984 2.92146 2.09796 2.09851 2.93471 2.09763 2.09459 2.91785 2.09597 2.09626 2.86120 2.09995 2.09294 2.09092 2.09102 2.08928 2.56462 2.08342 2.07126 2.07401 1.97498 1.90910 1.90887 1.90648 1.90677 1.85370 1.97053 1.90851 1.91550 1.90649 1.90314 1.85615 1.97172 1.90471 1.90481 1.91286 1.91204 1.85397 1.96819 1.88829 1.91408 1.90977 1.91755 1.86276 1.93720 1.93714 1.94655 1.87766 1.88120 1.88129 2.19168 2.01717 2.07429 2.12513 2.12048 2.03758 3.13951 -1.01736 1.01246 1.00975 3.13606 -1.11730 -1.01372 1.11260 -3.14077 -3.14045 -1.00790 1.01118 -1.00922 1.12332 -3.14078 1.01160 -3.13903 -1.11996 3.09231 0.97756 -1.04794 0.96485 -1.14989 3.10779 -1.05689 3.11156 1.08605 1.04510 -1.04211 -3.14013 -1.08287 3.11311 1.01509 -3.11058 1.08539 -1.01263 2.11915 -1.01172 -2.06156 1.09076 -0.02185 3.13047 -3.13380 0.00767 -0.00325 3.13821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000013 0.005264 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.259658e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 2 3 8 9 4 10 11 5 12 13 6 14 15 16 17 18 7 19 20 21 1.5451 1.546 1.1102 1.1105 1.553 1.11 1.1084 1.544 1.1091 1.1093 1.5141 1.1112 1.1075 1.1065 1.1065 1.1056 1.3571 1.1025 1.0961 1.0975 -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 2 2 2 3 3 8 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 16 16 17 4 4 7 6 6 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 7 19 19 20 21 21 113.1541 109.3797 109.3692 109.2367 109.2554 106.2096 112.8888 109.3472 109.7495 109.2429 109.0469 106.3537 112.9684 109.1323 109.137 109.6011 109.5528 106.224 112.7625 108.1884 109.6629 109.4359 109.8644 106.7327 110.9904 110.987 111.5242 107.583 107.7892 107.7959 125.5659 115.5821 118.8494 121.7656 121.4886 116.7457 -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 3 3 3 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 14 14 15 15 4 4 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 7 19 7 19 7 19 20 21 20 179.9212 -58.2495 58.0543 57.8964 179.7257 -63.9705 -58.0374 63.7919 -179.9043 -179.9303 -57.7431 57.9409 -57.8255 64.3618 -179.9543 57.9647 -179.8481 -64.1641 177.2234 56.0456 -60.0083 55.3353 -65.8425 178.1036 -60.5148 178.3074 62.2535 59.8488 -59.7369 -179.9472 -62.0753 178.3389 58.1287 -178.2559 62.1584 -58.0519 121.2282 -58.1682 -118.3063 62.2974 -1.4274 179.1763 -179.5709 0.4757 -0.1926 -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 84.0749 AuxInfo=1/0/N:7,5,6,3,4,1,2/CRV:1.3,3.3/rA:21CCCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531845 0.000000 1.529079 2.525762 0.000000 2.556012 1.532036 3.904871 0.000000 2.520599 3.879558 1.520369 5.075848 0.000000 3.896293 2.529512 5.055221 1.500523 6.374463 0.000000 4.890535 3.589907 6.062273 2.507094 7.358494 1.337700 0.000000 1.096587 2.162285 2.161731 2.798672 2.766247 4.188526 4.950556 0.000000 1.096663 2.159687 2.160619 2.779291 2.740923 4.183911 5.277189 1.765198 0.000000 2.158900 1.097661 2.735654 2.158573 4.144317 2.768306 3.992281 3.065344 2.512392 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3.773536 8.609817 8.763389 9.277119 2.466337 0.000000 5.110364 3.976681 6.370827 2.826555 7.581791 2.145310 1.097530 4.950725 5.540421 4.584187 3.846067 6.290327 6.765360 3.563499 2.494668 7.513876 7.916980 8.477072 3.111149 1.867790 0.000000 11.8049303 0.7613314 0.7515272 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2485 NPrTT= 12124 LenC2= 2370 LenP2D= 8495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.21D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -274.487352724813 -274.568054858235 -0.080702133422 -274.716601033637 -0.148546175402 -274.716370906392 0.000230127245 -274.717404657299 -0.001033750907 -274.717547658724 -0.000143001425 -274.717550302705 -0.000002643981 -274.717684810800 -0.000134508095 -274.717684878088 -0.000000067288 -274.717684883555 -0.000000005467 -274.717684891982 -0.000000008427 -274.717684892707 -0.000000000725 -274.717684892754 -0.000000000048 -274.717684892760 -0.000000000005 -274.717684893 14 2.735120879964e+02 -1.218355452092e+03 3.791103982856e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12756841. IVT= 48776 IEndB= 48776 NGot= 2818572288 MDV= 2806754987 LenX= 2806754987 LenY= 2806744942 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00573307e-01 -5.31409814e-03 7.74497844e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004483376 0.008190582 0.002899548 0.000503183 -0.001951748 -0.000216373 0.000638499 -0.005269043 -0.001015302 -0.001484492 0.000599230 0.001224484 0.006167003 0.002328184 -0.000400450 0.009653215 -0.004589651 0.002210782 -0.012293761 0.003244727 -0.005722830 0.000241625 -0.004307292 -0.006798690 0.001517982 -0.006525327 0.004955620 0.000575546 0.004279975 0.006406625 -0.001556252 0.005147072 -0.004325485 -0.002247600 0.006238399 -0.004460853 -0.001683896 0.004553336 0.006485546 0.003398016 -0.006563234 0.006247526 -0.001888499 -0.002950980 -0.005838844 0.001092724 -0.003983834 -0.006082979 0.001637402 -0.005556489 0.004513089 0.007772538 0.002682769 -0.000160232 0.001122612 0.004711026 0.008863302 -0.007998375 0.003339479 -0.001195190 -0.000684092 -0.003617181 -0.007589294 0.012293761 0.004758599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -274.721288403134 -274.721312132767 -0.000023729633 -274.721312052905 0.000000079862 -274.721312187123 -0.000000134218 -274.721312201643 -0.000000014520 -274.721312202996 -0.000000001353 -274.721312203007 -0.000000000012 -274.721312203006 0.000000000001 -274.721312203 8 2.730887009407e+02 -1.210066781153e+03 3.752203358075e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12755738. IVT= 48776 IEndB= 48776 NGot= 2818572288 MDV= 2806754987 LenX= 2806754987 LenY= 2806744942 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= 4851 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 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 -9.900230 -9.892363 -9.888088 -9.887100 -9.885794 -9.885693 -9.878345 -0.728310 -0.699794 -0.656052 -0.600659 -0.538008 -0.510899 -0.489131 -0.423084 -0.403438 -0.383960 -0.372781 -0.357298 -0.349507 -0.323428 -0.313799 -0.300891 -0.286161 -0.280675 -0.273312 -0.271266 -0.217414 -0.017373 0.089360 0.092987 0.108669 0.118792 0.123181 0.144224 0.147080 0.155588 0.161587 0.169869 0.180570 0.184980 0.185962 0.196429 0.199612 0.213688 0.236436 0.243646 0.249018 0.256596 0.276044 0.290368 0.294626 0.306422 0.312828 0.318879 0.339865 0.351336 0.359925 0.373169 0.384732 0.416741 0.438011 0.448125 0.463991 0.493018 0.500235 0.526984 0.556217 0.595676 0.668824 0.725861 0.841806 0.864444 0.919565 0.941005 0.989786 0.997595 1.002344 1.011197 1.062223 1.085075 1.091601 1.136313 1.145913 1.154192 1.172452 1.197947 1.219333 1.299809 1.362915 1.467979 22.412206 22.519068 22.590729 22.637046 22.668101 22.679158 22.695456 15.957272 15.957627 15.958425 15.959003 15.957056 15.958351 15.957763 1.356392 1.411743 1.443790 1.442790 1.425820 1.183138 1.242352 0.868526 0.948969 1.055429 1.013252 1.061235 1.172289 1.114374 1.128667 1.168949 1.086099 1.165166 1.115166 1.301836 1.132869 1.312580 0.955090 0.987689 0.958454 1.044415 1.067493 1.139247 1.088256 1.080847 1.208540 0.998914 0.815518 1.217887 1.104594 1.181557 1.207203 0.990802 1.455222 1.470687 1.226964 1.289639 1.178302 1.232650 1.384055 1.104483 1.214993 1.172353 1.814390 1.521106 1.330098 1.388022 1.870840 2.266074 1.785584 2.268087 1.417688 2.622541 1.743964 2.389707 1.586607 2.863866 1.701264 2.203160 3.086896 3.025329 2.995469 3.098759 3.045746 2.896226 2.991479 2.639590 2.586183 2.570925 2.529698 2.593486 2.531490 2.669417 2.565928 2.606169 2.627700 2.668973 2.773931 2.745418 57.400233 57.411493 57.411457 57.399066 57.384203 57.369605 57.393443 2.730887009407D+02 PT248.800S 2017-04-17T02:41:48.000+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 C C C C C C C H H H H H H H H H H H H H H -0.354910 -0.373864 -0.365721 -0.462496 -0.700382 -0.049260 -0.607926 0.197304 0.190616 0.196047 0.212309 0.202680 0.200446 0.202998 0.204846 0.211906 0.211636 0.217541 0.224176 0.216834 0.225220 0.00000 -9.88569 -9.87834 -0.72831 -0.69979 -0.65605 -0.60066 -0.53801 -0.51090 -0.48913 -0.42308 -0.40344 -0.38396 -0.37278 -0.35730 -0.34951 -0.32343 -0.31380 -0.30089 -0.28616 -0.28068 -0.27331 -0.27127 -0.21741 -0.01737 0.08936 0.09299 0.10867 0.11879 0.12318 0.14422 0.14708 0.15559 0.16159 0.16987 0.18057 0.18498 0.18596 0.19643 0.19961 0.21369 0.23644 0.24365 0.24902 0.25660 0.27604 0.29037 0.29463 0.30642 0.31283 0.31888 0.33986 0.35134 0.35992 0.37317 0.38473 0.41674 0.43801 0.44813 0.46399 0.49302 0.50024 0.52698 0.55622 0.59568 0.66882 0.72586 0.84181 0.86444 0.91957 0.94100 0.98979 0.99759 1.00234 1.01120 1.06222 1.08507 1.09160 1.13631 1.14591 1.15419 1.17245 1.19795 1.21933 1.29981 1.36291 1.46798 22.41221 22.51907 22.59073 22.63705 22.66810 22.67916 22.69546 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 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 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2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.17432 0.81425 0.72554 0.60940 0.85811 0.87791 0.91369 0.03942 0.13702 0.19181 1.17432 0.81425 0.72603 0.61333 0.85126 0.87843 0.91756 0.03960 0.14068 0.21325 1.17431 0.81429 0.72477 0.60656 0.85251 0.88026 0.91617 0.04511 0.14596 0.19515 1.17429 0.81422 0.72659 0.64821 0.86349 0.88251 0.92193 0.07735 0.14274 0.20222 1.17426 0.81437 0.72508 0.68399 0.88048 0.90303 0.91525 0.16099 0.20508 0.23089 1.17452 0.81413 0.76283 0.44504 0.88404 0.78335 0.89196 0.01335 0.16843 0.09500 1.17446 0.81429 0.75422 0.58448 0.90554 0.80960 0.89325 0.17969 0.28516 0.19691 0.51351 0.29664 0.51317 0.30189 0.51362 0.29567 0.51323 0.27849 0.51399 0.28943 0.51405 0.29144 0.50992 0.29337 0.51294 0.28326 0.51089 0.27919 0.51088 0.27964 0.51133 0.27297 0.51559 0.27283 0.51329 0.27329 0.51299 0.26997 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H H H H H -0.341481 -0.368705 -0.355080 -0.453547 -0.693440 -0.032656 -0.597608 0.189847 0.184937 0.190711 0.208279 0.196582 0.194516 0.196707 0.203799 0.209928 0.209480 0.215701 0.211573 0.213422 0.217033 0.00000 2.07701533e-01 -8.71175076e-03 6.08634819e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5279 -0.0221 0.1547 0.5506 -48.1397 -47.1258 -44.4987 -0.6859 0.2226 1.0395 -1.5516 -0.5377 2.0894 -0.6859 0.2226 1.0395 -14.1411 0.0454 1.2208 -1.0232 8.7270 -1.3054 -5.9056 -0.8091 1.3057 -4.0603 -1931.0799 -143.6413 -108.1860 -23.1383 10.7765 5.1756 -4.8555 -3.3940 0.9909 -354.1378 -333.2703 -38.3100 10.2064 -2.5755 1.4563 0 -274.7213122 6.318E-9 2.268E-5 -1.1536054,-0.3997886,1.5533941,-0.509945,0.1655012,0.7728333 C01 [X(C7H14)] 0.2077015 -0.0087118 0.0608635 @ 0.000008251 -0.000025797 -0.000009095 -0.000021082 -0.000049746 0.000011414 -0.000032074 0.000037637 0.000011601 0.000056104 0.000070654 -0.000012293 -0.000002625 -0.000021075 -0.000011787 0.000000454 -0.000019236 0.000052790 -0.000049024 -0.000071485 -0.000019774 0.000001322 0.000013455 0.000005221 0.000012576 0.000010889 -0.000003505 0.000000469 -0.000000869 0.000005341 -0.000004684 0.000011400 -0.000004685 0.000002679 -0.000014729 -0.000008646 0.000004681 -0.000006639 -0.000009900 -0.000033613 -0.000018469 0.000001654 0.000002478 -0.000001978 -0.000001868 0.000007976 0.000008495 -0.000005343 0.000007864 0.000004430 -0.000005391 0.000018891 0.000004769 -0.000003765 0.000010137 0.000033423 -0.000017621 0.000001478 0.000015579 0.000021455 0.000007741 0.000019292 0.000004197 84.0749 AuxInfo=1/0/N:7,5,6,3,4,1,2/CRV:1.3,3.3/rA:21CCCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000011610 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:7,5,6,3,4,1,2/CRV:1.3,3.3/rA:21CCCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8339.inp" -scrdir="/scratch/" chk=000011610-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 000011610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 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 (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| 0.000151 0.000048 0.042815 0.011585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.223954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 287.0364368471 98 224 98 28 28 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 21 21 21 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 84.0749 AuxInfo=1/0/N:7,5,6,3,4,1,2/CRV:1.3,3.3/rA:21CCCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545115 0.000000 1.545967 2.579903 0.000000 2.581793 1.552972 3.966839 0.000000 2.576229 3.959065 1.544023 5.158004 0.000000 3.930860 2.554134 5.133548 1.514064 6.472524 0.000000 4.984293 3.652867 6.190737 2.554297 7.511765 1.357122 0.000000 1.110206 2.181368 2.180261 2.808747 2.802541 4.232317 5.066762 0.000000 1.110489 2.181443 2.180715 2.809807 2.804042 4.204513 5.357378 1.775967 0.000000 2.180806 1.110016 2.811535 2.186346 4.250555 2.766983 4.013639 3.097026 2.535540 0.000000 2.184793 1.108394 2.815670 2.182596 4.255037 2.803474 3.610797 2.541923 3.099402 1.775814 0.000000 2.178125 2.804061 1.109150 4.251623 2.182485 5.261903 6.166372 2.534394 3.094045 3.131471 2.583819 0.000000 2.178303 2.805748 1.109310 4.253603 2.181979 5.241464 6.408951 3.093808 2.533625 2.580380 3.135311 1.774347 0.000000 2.777783 2.173460 4.225362 1.111243 5.240183 2.155680 3.249596 3.095381 2.545427 2.537820 3.088379 4.760015 4.423371 0.000000 2.830813 2.189949 4.269066 1.107544 5.296222 2.158389 2.680613 2.603681 3.161623 3.101900 2.529827 4.451521 4.799797 1.780506 0.000000 2.843635 4.282526 2.198240 5.315610 1.106478 6.697672 7.604615 2.616989 3.167334 4.815372 4.478518 2.548617 3.108435 5.457222 5.220523 0.000000 2.842730 4.282628 2.198231 5.315866 1.106524 6.680261 7.802560 3.163872 2.617461 4.473533 4.819088 3.108767 2.548483 5.162837 5.520959 1.785611 0.000000 3.539660 4.778099 2.204299 6.098704 1.105584 7.329013 8.370394 3.819398 3.820170 4.938632 4.943230 2.530846 2.529695 6.232423 6.283786 1.787201 1.787314 0.000000 4.304373 2.872395 5.339986 2.224745 6.738826 1.102504 2.121600 4.840405 4.481629 2.634843 3.201389 5.523986 5.214961 2.585970 3.121782 7.128430 6.889033 7.519582 0.000000 5.956453 4.540029 7.082398 3.550148 8.463328 2.146921 1.096054 6.111667 6.324365 4.725961 4.430855 7.013743 7.201773 4.169947 3.773535 8.609817 8.763389 9.277119 2.466337 0.000000 5.110364 3.976682 6.370827 2.826556 7.581791 2.145310 1.097530 4.950726 5.540422 4.584187 3.846067 6.290327 6.765360 3.563499 2.494668 7.513877 7.916980 8.477073 3.111150 1.867790 0.000000 C7H14 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 84.0749 AuxInfo=1/0/N:7,5,6,3,4,1,2/CRV:1.3,3.3/rA:21CCCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 11.8049302 0.7613314 0.7515273 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= 2485 NPrTT= 12124 LenC2= 2370 LenP2D= 8495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.21D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -274.508238867988 -274.581946417553 -0.073707549564 -274.720562373399 -0.138615955846 -274.720480855766 0.000081517633 -274.721262188138 -0.000781332372 -274.721375322391 -0.000113134254 -274.721378737205 -0.000003414813 -274.721260735866 0.000118001338 -274.721260841462 -0.000000105596 -274.721260839242 0.000000002220 -274.721260855415 -0.000000016173 -274.721260857423 -0.000000002008 -274.721260857450 -0.000000000027 -274.721260857455 -0.000000000005 -274.721260857 14 2.730888179968e+02 -1.210066888798e+03 3.752203730966e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12755710. IVT= 48748 IEndB= 48748 NGot= 939524096 MDV= 927706823 LenX= 927706823 LenY= 927696778 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= 4851 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12753717. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.97D-15 1.52D-09 XBig12= 9.77D+01 6.69D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.97D-15 1.52D-09 XBig12= 1.73D+01 1.65D+00. 63 vectors produced by pass 2 Test12= 2.97D-15 1.52D-09 XBig12= 4.87D-02 3.09D-02. 61 vectors produced by pass 3 Test12= 2.97D-15 1.52D-09 XBig12= 4.64D-06 2.58D-04. 18 vectors produced by pass 4 Test12= 2.97D-15 1.52D-09 XBig12= 7.87D-11 1.06D-06. 1 vectors produced by pass 5 Test12= 2.97D-15 1.52D-09 XBig12= 1.73D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 269 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.599 -1.003 63.091 8.314 3.233 64.666 135.659 0.749 100.428 22.336 8.510 113.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT377S 2017-04-17T02:43:35.000+02:00 -9.90023 -9.89236 -9.88808 -9.88710 -9.88580 -9.88569 -9.87834 -0.72831 -0.69979 -0.65605 -0.60066 -0.53801 -0.51090 -0.48913 -0.42308 -0.40344 -0.38396 -0.37278 -0.35730 -0.34951 -0.32343 -0.31380 -0.30089 -0.28616 -0.28067 -0.27331 -0.27127 -0.21742 -0.01738 0.08935 0.09298 0.10866 0.11879 0.12318 0.14422 0.14708 0.15558 0.16158 0.16987 0.18058 0.18497 0.18596 0.19643 0.19961 0.21368 0.23644 0.24365 0.24902 0.25659 0.27605 0.29035 0.29461 0.30643 0.31282 0.31887 0.33987 0.35133 0.35993 0.37317 0.38472 0.41673 0.43800 0.44811 0.46400 0.49301 0.50023 0.52697 0.55622 0.59567 0.66882 0.72585 0.84180 0.86444 0.91957 0.94101 0.98979 0.99760 1.00235 1.01120 1.06222 1.08507 1.09160 1.13631 1.14591 1.15419 1.17245 1.19795 1.21933 1.29982 1.36292 1.46798 22.41221 22.51907 22.59074 22.63705 22.66811 22.67917 22.69545 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 C C C C C C C H H H H H H H H H H H H H H -0.341502 -0.368705 -0.354956 -0.453483 -0.693548 -0.032684 -0.597659 0.189852 0.184940 0.190714 0.208281 0.196561 0.194491 0.196696 0.203786 0.209947 0.209499 0.215710 0.211575 0.213428 0.217055 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.033290 0.030291 0.036097 -0.053002 -0.058392 0.178892 -0.167176 0.00000 2.08023365e-01 1.02059508e-02 5.96600099e-02 1.01598891e+02 -1.00259944e+00 6.30914690e+01 8.31380882e+00 3.23308958e+00 6.46662636e+01 -43.4489 -14.3564 -0.0007 -0.0003 0.0010 6.7993 51.8448 57.0027 96.2080 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 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 50.7041 56.6843 96.1460 117.4272 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