Gaussian 09 GINC-KIMIK2026 CBGUSER 000104028 EM64L-G09RevD.01 29-Jul-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 92.0556 0 1 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.1/rA:11O1N2N2CC3C3C3HHHH/rB:;;;s1s2s4;s3s4;s2s3;s4;s4;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27752.inp" -scrdir="/scratch/" chk=000104028.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104028 1 2 3 4 5 6 7 8 9 10 11 16 14 14 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 4 4 4 4 6 7 5 5 7 6 7 5 6 8 9 10 11 1.2303 1.3739 1.2951 1.2895 1.369 1.5017 1.4885 1.0945 1.0944 1.1016 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 5 6 6 8 1 1 2 3 3 4 2 2 3 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 6 8 9 8 9 9 2 4 4 4 10 10 3 11 11 120.4247 117.3874 114.2428 108.9432 108.9645 107.9466 107.9499 108.6658 122.784 119.7146 117.5014 123.0673 119.394 117.5386 127.3752 117.3581 115.2666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 7 7 6 6 6 6 8 8 9 9 5 5 8 8 9 9 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 7 7 6 6 7 7 5 5 5 5 5 5 6 6 6 6 6 6 1 4 3 11 4 10 2 11 1 2 1 2 1 2 3 10 3 10 3 10 -179.846 0.2475 0.023 -179.9918 -0.0241 -179.9579 -0.1459 179.8686 179.7194 -0.3711 58.933 -121.1575 -59.4744 120.4351 0.2695 -179.7955 121.6079 -58.4572 -121.0983 58.8367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1256 LenP2D= 5062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 4.20D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00896 0.01423 0.01875 0.02475 0.02598 0.04170 0.04722 0.06288 0.10200 0.12218 0.13360 0.15750 0.18070 0.22249 0.22495 0.24574 0.29277 0.32791 0.33491 0.34089 0.34316 0.35043 0.38414 0.48058 0.60964 0.67928 0.87213 RFO step: Lambda=-4.46488072D-06. 1 2 3 0.00109815 0.00000199 0.00000000 0.00000417 0.00000375 0.00000375 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.36594 2.73559 2.49248 2.48405 2.72818 2.90524 2.85418 2.09620 2.09649 2.07950 2.07190 2.05682 2.01910 1.99953 1.89804 1.89760 1.91938 1.91865 1.82206 2.09937 2.12070 2.06310 2.17329 2.04246 2.06744 2.25449 2.05644 1.97225 -3.13147 0.00485 0.00198 -3.14056 0.00058 3.14135 -0.00495 3.13756 3.12816 -0.00810 0.97288 -2.16338 -1.00104 2.14589 0.00547 -3.13529 2.14927 -0.99149 -2.13719 1.00524 0.00015 -0.00067 0.00004 -0.00014 -0.00061 0.00040 0.00053 0.00001 0.00006 -0.00001 -0.00001 0.00031 0.00021 -0.00022 0.00007 0.00019 0.00004 -0.00004 -0.00002 0.00007 0.00001 -0.00007 -0.00013 0.00019 -0.00006 -0.00010 -0.00005 0.00015 -0.00012 0.00013 -0.00006 -0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00013 -0.00013 0.00018 -0.00008 0.00007 -0.00018 0.00006 0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00112 -0.00276 0.00129 0.00047 -0.00184 0.00226 0.00079 0.00016 0.00016 -0.00005 -0.00006 -0.00008 0.00089 -0.00101 -0.00001 0.00041 0.00051 0.00056 -0.00041 0.00070 -0.00157 0.00084 -0.00057 0.00007 0.00050 -0.00009 -0.00109 0.00118 -0.00374 0.00165 -0.00102 -0.00082 0.00005 0.00068 0.00013 -0.00006 0.00399 -0.00146 0.00405 -0.00140 0.00433 -0.00112 0.00063 -0.00002 0.00027 -0.00037 0.00038 -0.00026 -0.00066 -0.00123 -0.00092 -0.00079 -0.00161 -0.00046 0.00077 -0.00028 -0.00025 0.00001 0.00006 0.00158 0.00061 -0.00006 0.00058 0.00056 -0.00105 -0.00113 0.00125 0.00039 0.00051 -0.00090 -0.00036 0.00112 -0.00077 -0.00089 0.00020 0.00069 0.00055 0.00091 -0.00026 0.00037 -0.00016 0.00009 -0.00015 -0.00076 -0.00077 -0.00113 0.00021 -0.00016 -0.00185 -0.00221 0.00078 0.00054 0.00068 0.00044 0.00096 0.00071 0.00046 -0.00399 0.00037 -0.00032 -0.00345 0.00180 0.00156 -0.00012 -0.00008 -0.00005 0.00000 0.00150 0.00151 -0.00107 0.00056 0.00097 -0.00054 -0.00056 0.00084 0.00110 -0.00104 -0.00005 -0.00093 0.00120 -0.00027 -0.00098 -0.00089 0.00187 -0.00319 0.00255 -0.00127 -0.00045 -0.00011 0.00077 -0.00003 -0.00082 0.00323 -0.00258 0.00426 -0.00156 0.00248 -0.00333 0.00141 0.00052 0.00096 0.00007 0.00134 0.00045 2.36640 2.73159 2.49285 2.48374 2.72473 2.90704 2.85573 2.09609 2.09641 2.07945 2.07190 2.05832 2.02061 1.99846 1.89861 1.89857 1.91884 1.91809 1.82289 2.10047 2.11966 2.06305 2.17236 2.04365 2.06717 2.25351 2.05555 1.97412 -3.13466 0.00741 0.00071 -3.14101 0.00047 -3.14107 -0.00498 3.13673 3.13139 -0.01068 0.97714 -2.16493 -0.99855 2.14256 0.00688 -3.13477 2.15023 -0.99142 -2.13584 1.00569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000674 0.000195 0.003730 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.099468e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 4 4 4 4 6 7 5 5 7 6 7 5 6 8 9 10 11 1.252 1.4476 1.319 1.3145 1.4437 1.5374 1.5104 1.1093 1.1094 1.1004 1.0964 -DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 6 5 5 5 6 6 8 1 1 2 3 3 4 2 2 3 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 6 8 9 8 9 9 2 4 4 4 10 10 3 11 11 117.8472 115.6861 114.5649 108.7499 108.7246 109.9723 109.9308 104.3961 120.2851 121.5072 118.2069 124.5201 117.0241 118.4558 129.1729 117.8252 113.0018 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 7 7 5 5 7 7 6 6 6 6 8 8 9 9 5 5 8 8 9 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 7 7 6 6 7 7 5 5 5 5 5 5 6 6 6 6 6 1 4 3 11 4 10 2 11 1 2 1 2 1 2 3 10 3 10 3 -179.42 0.2782 0.1134 -179.9411 0.033 -180.014 -0.2836 179.7688 179.2304 -0.4639 55.742 -123.9523 -57.3551 122.9506 0.3134 -179.639 123.1443 -56.808 -122.4518 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 92.0556 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.1/rA:11O1N2N2CC3C3C3HHHH/rB:;;;s1s2s4;s3s4;s2s3;s4;s4;s6;s7;/rC:;;;;;;;;;;; 0.000000 2.287246 0.000000 4.053772 2.388303 0.000000 2.366484 2.459267 2.444024 0.000000 1.230276 1.373859 2.823519 1.501705 0.000000 3.646559 2.750810 1.289548 1.488510 2.511261 0.000000 3.448886 1.295100 1.369004 2.731648 2.316648 2.271846 0.000000 2.675250 3.173193 3.135142 1.094469 2.126050 2.101783 3.487319 0.000000 2.678925 3.169103 3.132439 1.094449 2.126307 2.101810 3.482429 1.778317 0.000000 4.561457 3.852392 2.066622 2.223836 3.512732 1.101601 3.283842 2.535093 2.537402 0.000000 4.334933 2.050550 2.092310 3.833784 3.304398 3.241310 1.102390 4.562153 4.555958 4.152273 0.000000 5.8115134 2.8245449 1.9238032 -9.99875 -9.94443 -0.99687 -0.94977 -0.85779 -0.75213 -0.64870 -0.60434 -0.51252 -0.47398 -0.47156 -0.44377 -0.41224 -0.38746 -0.37843 -0.36922 -0.27914 -0.26186 -0.23517 -0.21530 -0.15218 -0.06655 0.00948 0.07572 0.08853 0.10882 0.12817 0.16324 0.16918 0.17540 0.20630 0.22074 0.22760 0.25001 0.26709 0.28834 0.30767 0.30795 0.34790 0.35805 0.37034 0.37533 0.43423 0.46157 0.52403 0.52907 0.53577 0.57529 0.61135 0.63330 0.64253 0.69698 0.76601 0.77677 0.78880 0.81935 0.84561 0.87418 0.91105 1.05493 1.05794 1.15525 1.19062 1.31379 1.39127 1.66531 22.35886 22.43089 22.45395 22.59885 31.45812 31.47735 41.52770 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 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 -18.76864 -14.03663 -14.02183 -10.02428 -10.00309 -9.99875 -9.94443 -0.99687 -0.94977 -0.85779 -0.75213 -0.64870 -0.60434 -0.51252 -0.47398 -0.47156 -0.44377 -0.41224 -0.38746 -0.37843 -0.36922 -0.27914 -0.26186 -0.23517 -0.21530 -0.15218 -0.06655 0.00948 0.07572 0.08853 0.10882 0.12817 0.16324 0.16918 0.17540 0.20630 0.22074 0.22760 0.25001 0.26709 0.28834 0.30767 0.30795 0.34790 0.35805 0.37034 0.37533 0.43423 0.46157 0.52403 0.52907 0.53577 0.57529 0.61135 0.63330 0.64253 0.69698 0.76601 0.77677 0.78880 0.81935 0.84561 0.87418 0.91105 1.05493 1.05794 1.15525 1.19062 1.31379 1.39127 1.66531 22.35886 22.43089 22.45395 22.59885 31.45812 31.47735 41.52770 0.58053 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 -0.10204 0.05474 0.03175 0.02914 0.00678 -0.03344 -0.00026 0.03750 0.00043 -0.00684 -0.00157 0.00014 0.05856 -0.00031 0.00000 0.00078 0.00333 -0.00233 0.00001 0.00002 -0.00001 -0.00388 0.01279 -0.01544 0.00614 -0.00028 -0.02113 -0.02803 0.00913 0.04040 -0.00128 0.01236 -0.00097 -0.00018 0.00585 -0.02093 0.01844 -0.00028 -0.00186 -0.00412 -0.02017 0.02146 0.02679 0.00463 -0.00019 -0.00578 0.00527 0.00010 -0.00816 -0.00034 0.00960 0.00011 0.00463 -0.00942 0.00109 0.01275 0.00130 0.00013 0.00122 0.00665 0.00148 0.02927 -0.00830 0.14916 -0.00527 0.00158 0.00524 0.00090 0.00115 -0.00511 -1.73064 0.45930 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.13568 0.07289 0.04239 0.03905 0.00909 -0.04494 -0.00033 0.05034 0.00058 -0.00921 -0.00208 0.00019 0.07835 -0.00041 0.00000 0.00096 0.00460 -0.00319 0.00001 0.00003 -0.00001 -0.00456 0.01712 -0.02055 0.00792 -0.00037 -0.02839 -0.03696 0.01148 0.05360 -0.00170 0.01628 -0.00120 -0.00024 0.00779 -0.02787 0.02555 -0.00037 -0.00299 -0.00652 -0.02402 0.02825 0.03854 0.00696 -0.00025 -0.00577 0.00733 0.00014 -0.01193 -0.00246 0.01546 0.00017 0.00780 -0.01469 0.00214 0.01970 0.00299 0.00018 0.00186 0.01095 0.00283 0.04830 -0.01301 0.25025 0.00149 -0.00057 -0.00159 -0.00043 -0.00079 0.00353 1.88710 0.00876 0.00008 -0.00017 0.00003 -0.00013 0.00006 -0.00012 0.39460 -0.21377 -0.12570 -0.11765 -0.02711 0.13644 0.00000 -0.15064 -0.00177 0.02884 0.00528 -0.00055 -0.23123 0.00122 0.00001 -0.00056 -0.01542 0.00905 -0.00001 -0.00005 0.00011 -0.00403 -0.04875 0.05081 -0.01325 0.00097 0.08182 0.08741 -0.01352 -0.13020 0.00427 -0.03353 0.00305 0.00072 -0.01994 0.07081 -0.08488 0.00075 0.01999 0.04152 -0.01128 -0.06225 -0.16828 -0.03780 0.00051 -0.03489 -0.02723 -0.00063 0.05673 0.05550 -0.11351 -0.00138 -0.06844 0.09278 -0.02600 -0.12527 -0.04416 -0.00046 -0.00893 -0.08658 -0.03210 -0.38762 0.08435 -2.19381 0.00738 0.00431 -0.00306 0.00662 -0.00435 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0.74509 -1.09574 -0.45944 0.35774 0.41853 0.00989 0.03278 0.01369 0.00296 -0.00078 0.01595 0.01107 0.00152 -0.00008 0.00107 0.00128 0.00325 0.00102 0.00321 0.00190 -0.00129 0.00714 -0.00524 -0.01454 0.01995 0.00435 -0.01742 0.04592 0.00046 -0.04868 -0.10322 0.00006 -0.08931 0.00030 0.00025 -0.19263 0.07342 0.10179 0.00001 0.00064 0.00096 -0.20678 -0.37586 0.06963 -1.13554 0.00004 0.08899 -0.31585 0.21713 1.16964 -0.02815 0.45786 -1.61786 0.00876 -0.23390 0.80411 -1.15326 0.00339 1.26422 1.70145 0.76130 0.72092 -0.06688 0.04154 0.00319 0.01984 -1.17669 0.00528 -0.16162 1.16692 -1.16327 -0.01380 -0.78385 -1.32782 -0.69452 0.66364 -0.40732 -0.27071 -1.95427 2.74361 1.47322 -1.16716 -1.38275 0.00537 -0.20690 0.05152 -0.00948 0.01362 -0.06955 -0.05255 -0.00834 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13252 0.85913 0.98113 0.83997 1.07789 1.35428 0.94632 0.20003 0.43776 0.32810 1.15969 0.83033 0.89444 0.68331 1.01433 1.12605 0.82667 -0.07262 0.19601 0.27834 1.15968 0.83038 0.89233 0.69687 1.18560 0.95450 0.82928 0.27511 -0.14278 0.28525 1.17411 0.81418 0.73286 0.62299 0.88701 0.92856 0.94266 0.03834 0.15330 0.25998 1.17445 0.81409 0.79713 0.25491 0.89181 0.90397 0.73205 0.05057 0.18144 0.16132 1.17452 0.81408 0.78451 0.48123 0.93719 0.94339 0.66080 0.14923 0.09098 0.15501 1.17448 0.81419 0.79710 0.45779 0.90518 0.95822 0.70231 0.18143 0.15533 0.17364 0.50133 0.20982 0.50129 0.20965 0.51295 0.23474 0.51177 0.23219 2.8825 3.2541 -0.0109 4.3473 -53.4570 -35.6454 -38.0950 -1.8275 -0.0004 -0.0064 -11.0579 6.7537 4.3042 -1.8275 -0.0004 -0.0064 5.9223 4.8776 -0.0032 11.0234 1.2018 -0.0504 -3.1930 0.7511 0.0138 0.0154 -558.0732 -257.4238 -41.6368 10.8698 0.0000 -8.5289 0.0430 -0.0042 -0.0369 -109.0103 -82.6776 -49.7921 0.0301 -0.0172 -1.2909 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.1/rA:11O1N2N2CC3C3C3HHHH/rB:;;;s1s2s4;s3s4;s2s3;s4;s4;s6;s7;/rC:;;;;;;;;;;; 0.000000 2.343309 0.000000 4.163426 2.495898 0.000000 2.437806 2.561828 2.501866 0.000000 1.252002 1.447611 2.911534 1.537386 0.000000 3.729437 2.851208 1.314504 1.510365 2.564252 0.000000 3.509146 1.318964 1.443692 2.796748 2.370445 2.336082 0.000000 2.733860 3.297648 3.230095 1.109264 2.165724 2.157819 3.589151 0.000000 2.743142 3.291550 3.226178 1.109417 2.165508 2.157406 3.581776 1.753055 0.000000 4.655652 3.951183 2.062362 2.252996 3.570136 1.100423 3.340535 2.596910 2.600827 0.000000 4.407285 2.071661 2.126824 3.891371 3.368300 3.282632 1.096400 4.659178 4.649929 4.179962 0.000000 5.4594599 2.6932336 1.8237073 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1255 LenP2D= 5010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 4.40D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -338.911196066210 -338.862585657983 0.048610408227 -338.916052710990 -0.053467053006 -338.859240173772 0.056812537218 -339.056748730326 -0.197508556554 -339.057018043659 -0.000269313333 -339.059501129678 -0.002483086019 -339.059757913551 -0.000256783873 -339.059805354247 -0.000047440696 -339.059815120378 -0.000009766131 -339.059817305253 -0.000002184875 -339.059828349856 -0.000011044604 -339.059828400005 -0.000000050149 -339.059828389038 0.000000010967 -339.059828404523 -0.000000015485 -339.059828406653 -0.000000002129 -339.059828406685 -0.000000000032 -339.059828406683 0.000000000001 -339.059828406686 -0.000000000003 -339.059828407 19 3.382306720793e+02 -1.345971692087e+03 3.916697378138e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13408108e+00 1.28028000e+00 -4.28608760e-03 1 2 3 4 5 6 7 8 9 10 11 8 7 7 6 6 6 6 1 1 1 1 -0.042467193 -0.003170967 0.000164950 -0.014475802 -0.044626739 -0.000014556 0.048052565 0.011558073 0.000189855 0.009058255 0.009268075 0.000183739 0.006788112 0.021690885 -0.000187809 0.000661462 0.024910196 -0.000125609 0.001964754 -0.038552595 -0.000066424 -0.005713331 0.008920304 0.003228038 -0.005688956 0.008886501 -0.003402645 0.002272660 -0.002218974 0.000050449 -0.000452526 0.003335240 -0.000019989 0.048052565 0.016984851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -339.070792475356 -339.070892681038 -0.000100205682 -339.070888039531 0.000004641507 -339.070894575300 -0.000006535769 -339.070894688536 -0.000000113236 -339.070894772794 -0.000000084258 -339.070894775876 -0.000000003082 -339.070894775997 -0.000000000122 -339.070894776038 -0.000000000041 -339.070894776038 0.000000000000 -339.070894776 10 3.376091324202e+02 -1.331207513338e+03 3.847284579867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 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 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 -18.777664 -14.043256 -14.032617 -10.034163 -10.004536 -9.999327 -9.955209 -0.984520 -0.923709 -0.843643 -0.740049 -0.634473 -0.593605 -0.497057 -0.469619 -0.456290 -0.449586 -0.405019 -0.379576 -0.374341 -0.359766 -0.279627 -0.272242 -0.241272 -0.220168 -0.149406 -0.077186 -0.010529 0.070117 0.082727 0.094992 0.116009 0.153792 0.161786 0.169165 0.198660 0.207363 0.222905 0.227423 0.254957 0.292999 0.299431 0.310710 0.335761 0.350082 0.359852 0.362791 0.400914 0.441994 0.494222 0.506901 0.531523 0.534974 0.606089 0.629109 0.636407 0.690186 0.751499 0.764366 0.783199 0.814945 0.843764 0.877733 0.914240 1.024911 1.061355 1.152030 1.194655 1.314596 1.395950 1.659395 22.346164 22.420269 22.442551 22.580693 31.450504 31.464309 41.516404 29.116763 22.046116 22.045160 15.957481 15.956513 15.955811 15.954240 2.539294 1.958452 2.162362 1.616116 1.663118 1.748584 1.516696 1.477752 1.010307 1.414674 1.380727 2.331807 1.295272 1.571967 1.804206 2.023921 2.240916 2.016315 1.652699 2.040905 2.012354 1.508093 1.312635 1.581920 1.814360 1.499977 1.533209 1.439274 1.102986 1.590258 1.908048 1.357077 1.138112 1.298659 1.955467 1.193824 2.586270 2.116070 1.799988 1.191403 2.359198 2.693445 3.283207 2.887587 2.089389 2.883249 1.825827 2.171406 2.153871 2.187081 2.761993 2.514088 2.689780 2.446001 2.678052 2.928368 2.505499 2.553901 2.797794 2.667834 3.036533 3.853986 3.571254 5.127552 57.405352 57.405726 57.399753 57.383126 80.071223 80.071970 105.844293 3.376091324202D+02 PT193.700S 2017-07-29T02:28:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C H H H H -0.157127 0.063446 0.033769 -0.553990 0.038252 -0.190935 -0.319674 0.288849 0.289052 0.252312 0.256046 0.00000 -9.99933 -9.95521 -0.98452 -0.92371 -0.84364 -0.74005 -0.63447 -0.59361 -0.49706 -0.46962 -0.45629 -0.44959 -0.40502 -0.37958 -0.37434 -0.35977 -0.27963 -0.27224 -0.24127 -0.22017 -0.14941 -0.07719 -0.01053 0.07012 0.08273 0.09499 0.11601 0.15379 0.16179 0.16916 0.19866 0.20736 0.22291 0.22742 0.25496 0.29300 0.29943 0.31071 0.33576 0.35008 0.35985 0.36279 0.40091 0.44199 0.49422 0.50690 0.53152 0.53497 0.60609 0.62911 0.63641 0.69019 0.75150 0.76437 0.78320 0.81494 0.84376 0.87773 0.91424 1.02491 1.06135 1.15203 1.19466 1.31460 1.39595 1.65939 22.34616 22.42027 22.44255 22.58069 31.45050 31.46431 41.51640 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 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-0.00775 0.02349 0.04480 0.00109 -0.05057 -0.10467 -0.09480 0.00118 -0.00044 0.00146 -0.16917 0.07642 0.10314 0.00038 0.00118 -0.00095 -0.20917 0.17505 -0.11806 -1.06445 0.01636 0.13156 -0.44196 0.21368 1.46721 0.02337 -0.03002 -0.99281 0.01703 0.60915 -0.00579 -0.99174 1.67846 1.67198 0.09110 1.00929 0.65844 0.26463 -0.06186 0.00584 0.24801 1.16240 -0.00143 -0.21654 1.06708 -1.16798 0.03590 -0.52442 -1.18216 -0.95129 0.60463 -0.25885 -0.03234 -1.95143 3.00950 0.86987 -1.22902 -1.36498 -0.06881 -0.20471 0.05141 -0.02371 0.00908 -0.05207 -0.07441 -0.01580 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13258 0.85908 0.98406 0.85316 1.06295 1.34805 0.94597 0.20588 0.43895 0.33560 1.15991 0.83015 0.90465 0.74504 0.99116 1.07975 0.81637 -0.04121 0.20918 0.28338 1.15989 0.83020 0.90163 0.75621 1.14358 0.93077 0.81658 0.28190 -0.09900 0.28964 1.17418 0.81422 0.72861 0.65294 0.87529 0.90700 0.93693 0.04121 0.15136 0.24300 1.17461 0.81409 0.79790 0.30629 0.87356 0.87786 0.70595 0.04538 0.16094 0.17157 1.17457 0.81411 0.78551 0.48593 0.92406 0.93307 0.66427 0.15004 0.07605 0.17289 1.17461 0.81418 0.80021 0.47398 0.88980 0.93600 0.68989 0.15958 0.16138 0.19136 0.49548 0.21901 0.49537 0.21939 0.51226 0.23598 0.51253 0.22954 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C H H H H -0.166276 0.021604 -0.011406 -0.524726 0.071847 -0.180487 -0.290993 0.285511 0.285238 0.251760 0.257929 0.00000 1.06665196e+00 1.31151118e+00 -1.01328334e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7112 3.3335 -0.0258 4.2969 -53.5124 -35.3460 -38.7528 -2.2052 0.0243 -0.0073 -10.9754 7.1911 3.7843 -2.2052 0.0243 -0.0073 5.8763 7.1483 -0.0678 11.3796 2.0124 -0.1644 -3.4263 1.0813 0.0027 0.0387 -582.7783 -269.9776 -42.8722 9.6945 0.2846 -12.1537 0.0307 0.1272 -0.1003 -113.3190 -86.7078 -52.7904 0.0528 0.0357 -1.7464 0 -339.0708948 8.708E-9 4.023E-4 -8.159931,5.3464028,2.8135282,-1.6395018,0.0180454,-0.005443 C01 [X(C4H4N2O1)] 1.066652 1.3115112 -0.0101328 @ -0.000151351 0.000035913 -0.000245883 -0.000227943 0.000819234 -0.000298862 -0.000768040 -0.000353009 -0.000032012 -0.000546787 0.000399492 -0.000246845 0.000217258 -0.001094551 0.000782418 0.000880670 -0.000211636 0.000049444 0.000637779 0.000266976 0.000018543 0.000044407 0.000026050 0.000004044 0.000108702 0.000097376 -0.000038647 -0.000098206 0.000058232 -0.000017555 -0.000096490 -0.000044076 0.000025356 92.0556 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.1/rA:11O1N2N2CC3C3C3HHHH/rB:;;;s1s2s4;s3s4;s2s3;s4;s4;s6;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000104028 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H4N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0556 0 1 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.1/rA:11O1N2N2CC3C3C3HHHH/rB:;;;s1s2s4;s3s4;s2s3;s4;s4;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28124.inp" -scrdir="/scratch/" chk=000104028-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 000104028 1 2 3 4 5 6 7 8 9 10 11 16 14 14 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (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| 0.001098 0.000394 0.016406 0.006515 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.744638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 269.7990375829 78 184 78 25 25 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.1/rA:11O1N2N2CC3C3C3HHHH/rB:;;;s1s2s4;s3s4;s2s3;s4;s4;s6;s7;/rC:;;;;;;;;;;; 0.000000 2.343309 0.000000 4.163426 2.495898 0.000000 2.437806 2.561828 2.501866 0.000000 1.252002 1.447611 2.911534 1.537386 0.000000 3.729437 2.851208 1.314504 1.510365 2.564253 0.000000 3.509145 1.318963 1.443691 2.796747 2.370445 2.336082 0.000000 2.733859 3.297648 3.230096 1.109264 2.165725 2.157820 3.589151 0.000000 2.743142 3.291550 3.226178 1.109418 2.165508 2.157406 3.581776 1.753056 0.000000 4.655652 3.951183 2.062363 2.252996 3.570137 1.100423 3.340535 2.596911 2.600827 0.000000 4.407285 2.071661 2.126823 3.891371 3.368300 3.282632 1.096400 4.659178 4.649929 4.179963 0.000000 C4H4N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.1/rA:11O1N2N2CC3C3C3HHHH/rB:;;;s1s2s4;s3s4;s2s3;s4;s4;s6;s7;/rC:;;;;;;;;;;; 5.4594610 2.6932335 1.8237075 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= 1275 NPrTT= 6714 LenC2= 1255 LenP2D= 5010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 4.40D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -338.929447409271 -338.869629934224 0.059817475047 -338.933334894015 -0.063704959791 -338.853785930102 0.079548963913 -339.068177229668 -0.214391299566 -339.067574635940 0.000602593728 -339.070598446921 -0.003023810981 -339.070835391940 -0.000236945019 -339.070847091756 -0.000011699816 -339.070856959016 -0.000009867261 -339.070859432278 -0.000002473261 -339.070859836849 -0.000000404571 -339.070892830283 -0.000032993434 -339.070892858451 -0.000000028168 -339.070892839811 0.000000018639 -339.070892863624 -0.000000023813 -339.070892864177 -0.000000000553 -339.070892864196 -0.000000000019 -339.070892864206 -0.000000000010 -339.070892864 19 3.376091348870e+02 -1.331207528222e+03 3.847284628880e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684325. IVT= 37888 IEndB= 37888 NGot= 939524096 MDV= 934738388 LenX= 934738388 LenY= 934731863 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5659570. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.68D-15 2.78D-09 XBig12= 1.93D+02 9.71D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.68D-15 2.78D-09 XBig12= 9.61D+01 2.27D+00. 33 vectors produced by pass 2 Test12= 3.68D-15 2.78D-09 XBig12= 8.04D-01 1.75D-01. 33 vectors produced by pass 3 Test12= 3.68D-15 2.78D-09 XBig12= 6.05D-04 4.19D-03. 26 vectors produced by pass 4 Test12= 3.68D-15 2.78D-09 XBig12= 9.23D-08 4.53D-05. 6 vectors produced by pass 5 Test12= 3.68D-15 2.78D-09 XBig12= 7.87D-12 5.85D-07. 1 vectors produced by pass 6 Test12= 3.68D-15 2.78D-09 XBig12= 3.12D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 165 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.227 1.479 62.019 -0.010 0.000 29.507 172.334 1.560 120.993 -0.177 0.010 45.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT144S 2017-07-29T02:29:30.000+02:00 -18.77766 -14.04326 -14.03262 -10.03416 -10.00454 -9.99933 -9.95521 -0.98452 -0.92371 -0.84364 -0.74005 -0.63447 -0.59361 -0.49706 -0.46962 -0.45629 -0.44958 -0.40502 -0.37958 -0.37434 -0.35977 -0.27963 -0.27224 -0.24127 -0.22017 -0.14941 -0.07719 -0.01053 0.07012 0.08273 0.09499 0.11601 0.15379 0.16179 0.16916 0.19866 0.20736 0.22291 0.22742 0.25496 0.29300 0.29943 0.31071 0.33576 0.35008 0.35985 0.36279 0.40091 0.44199 0.49423 0.50690 0.53152 0.53498 0.60610 0.62911 0.63642 0.69019 0.75150 0.76437 0.78320 0.81494 0.84376 0.87774 0.91424 1.02491 1.06135 1.15203 1.19465 1.31458 1.39595 1.65940 22.34616 22.42027 22.44255 22.58069 31.45050 31.46431 41.51640 1-A. 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