Gaussian 09 GINC-KIMIK2034 CBGUSER 000013857 EM64L-G09RevD.01 20-Apr-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 102.0703 0 1 AuxInfo=1/0/N:6,4,5,7,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:s1;;s3;s3;s3;s2s4;s2s5;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1420.inp" -scrdir="/scratch/" chk=000013857.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 000013857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 2 7 8 4 5 6 7 9 8 10 11 12 13 14 15 1.2736 1.3815 1.3816 1.3905 1.3907 1.4911 1.3911 1.086 1.391 1.0861 1.0954 1.0954 1.0946 1.0802 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 4 4 5 3 3 7 3 3 8 3 3 3 11 11 12 2 2 4 2 2 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 8 8 5 6 6 7 9 9 8 10 10 11 12 13 12 13 13 4 14 14 5 15 15 120.5204 120.5003 118.9793 119.9373 120.0393 120.0234 119.4714 121.029 119.4994 119.4667 121.025 119.5082 111.1614 111.1657 110.0766 106.9721 108.6818 108.6802 121.0716 115.0115 123.9169 121.0736 115.0136 123.9128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 8 1 1 7 7 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 9 9 3 3 10 10 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 4 14 4 14 5 15 5 15 7 9 7 9 8 10 8 10 11 12 13 11 12 13 2 14 2 14 2 15 2 15 -179.9903 0.0307 0.0144 -179.9645 180.0 -0.0351 -0.0047 179.9601 0.0047 179.8783 -179.9817 -0.1081 0.0047 -179.8831 179.9911 0.1032 -149.4089 -30.3613 90.1154 30.6048 149.6524 -89.871 -0.0145 179.9625 -179.89 0.087 -0.0047 -179.9664 179.8848 -0.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1909 LenP2D= 7312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.75D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00884 0.01641 0.01930 0.02010 0.02075 0.02104 0.02154 0.02205 0.02211 0.02211 0.07143 0.07273 0.15994 0.16000 0.16000 0.16000 0.16000 0.16112 0.16639 0.21105 0.22000 0.24532 0.24992 0.25000 0.32940 0.34194 0.34322 0.34360 0.35235 0.35275 0.35965 0.36121 0.39179 0.42717 0.46211 0.47202 0.48593 0.52164 0.54718 RFO step: Lambda=-2.82230144D-06. 1 2 0.00053091 0.00000072 0.00000072 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.51870 2.63784 2.63789 2.68439 2.68444 2.86184 2.64333 2.07007 2.64329 2.07007 2.08662 2.08659 2.09356 2.06140 2.06140 2.11019 2.11016 2.06283 2.02430 2.12936 2.12928 2.12454 2.10230 2.05634 2.12454 2.10229 2.05636 1.94567 1.94566 1.94014 1.88574 1.87153 1.87158 2.11508 1.99247 2.17563 2.11507 1.99244 2.17567 -3.14017 -0.00153 -0.00341 3.13523 3.14017 0.00153 0.00341 -3.13523 0.00370 -3.13647 -3.11433 0.02869 -0.00369 3.13647 3.11434 -0.02869 -2.63554 -0.52660 1.56056 0.53103 2.63997 -1.55606 -0.00021 -3.13853 3.13999 0.00167 0.00020 3.13853 -3.13999 -0.00167 0.00071 -0.00047 -0.00047 -0.00016 -0.00016 0.00007 0.00022 -0.00009 0.00023 -0.00009 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00014 -0.00014 0.00028 0.00024 -0.00012 -0.00012 -0.00022 0.00004 0.00017 -0.00022 0.00004 0.00017 0.00009 0.00009 0.00001 -0.00013 -0.00004 -0.00004 -0.00005 0.00009 -0.00004 -0.00005 0.00009 -0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00162 -0.00067 -0.00068 -0.00008 -0.00009 -0.00071 -0.00012 0.00004 -0.00011 0.00004 -0.00018 -0.00018 -0.00002 -0.00021 -0.00021 -0.00029 -0.00029 0.00058 -0.00035 0.00017 0.00018 0.00023 -0.00014 -0.00009 0.00023 -0.00013 -0.00009 0.00015 0.00014 -0.00016 0.00035 -0.00025 -0.00024 -0.00034 0.00003 0.00031 -0.00034 0.00004 0.00031 -0.00011 0.00000 -0.00047 -0.00036 0.00011 0.00000 0.00047 0.00036 0.00023 0.00040 0.00033 0.00049 -0.00023 -0.00040 -0.00032 -0.00049 -0.00037 0.00027 -0.00005 -0.00026 0.00038 0.00006 0.00011 0.00000 -0.00005 -0.00016 -0.00012 0.00000 0.00004 0.00016 0.00046 -0.00067 -0.00068 -0.00016 -0.00017 0.00051 0.00049 -0.00025 0.00050 -0.00025 0.00002 0.00002 -0.00003 -0.00004 -0.00004 -0.00045 -0.00045 0.00092 0.00138 -0.00069 -0.00068 -0.00099 0.00015 0.00084 -0.00100 0.00016 0.00084 0.00045 0.00045 0.00023 -0.00108 -0.00006 -0.00006 -0.00015 0.00065 -0.00049 -0.00015 0.00066 -0.00050 -0.00164 -0.00154 0.00093 0.00103 0.00163 0.00154 -0.00094 -0.00102 -0.00025 -0.00053 -0.00068 -0.00095 0.00024 0.00053 0.00067 0.00096 0.00062 -0.00014 0.00024 0.00014 -0.00061 -0.00023 -0.00034 -0.00045 -0.00007 -0.00018 0.00035 0.00045 0.00008 0.00018 0.00208 -0.00135 -0.00136 -0.00024 -0.00025 -0.00019 0.00038 -0.00021 0.00038 -0.00021 -0.00016 -0.00016 -0.00005 -0.00024 -0.00024 -0.00075 -0.00074 0.00150 0.00103 -0.00052 -0.00051 -0.00077 0.00001 0.00075 -0.00077 0.00002 0.00075 0.00059 0.00059 0.00006 -0.00073 -0.00030 -0.00030 -0.00050 0.00068 -0.00018 -0.00050 0.00069 -0.00020 -0.00175 -0.00154 0.00046 0.00066 0.00174 0.00154 -0.00046 -0.00066 -0.00002 -0.00013 -0.00035 -0.00046 0.00002 0.00013 0.00035 0.00046 0.00025 0.00014 0.00019 -0.00012 -0.00023 -0.00018 -0.00022 -0.00045 -0.00011 -0.00034 0.00023 0.00045 0.00012 0.00034 2.52078 2.63650 2.63653 2.68415 2.68419 2.86165 2.64371 2.06986 2.64367 2.06987 2.08646 2.08643 2.09351 2.06116 2.06116 2.10944 2.10941 2.06433 2.02533 2.12884 2.12877 2.12377 2.10231 2.05710 2.12377 2.10231 2.05710 1.94626 1.94625 1.94020 1.88501 1.87122 1.87128 2.11458 1.99315 2.17545 2.11458 1.99313 2.17547 3.14127 -0.00307 -0.00295 3.13590 -3.14127 0.00307 0.00295 -3.13589 0.00367 -3.13660 -3.11469 0.02822 -0.00368 3.13660 3.11469 -0.02822 -2.63529 -0.52646 1.56075 0.53091 2.63974 -1.55624 -0.00043 -3.13898 3.13988 0.00133 0.00043 3.13898 -3.13988 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000712 0.000151 0.002192 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.685541e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 2 7 8 4 5 6 7 9 8 10 11 12 13 14 15 1.3328 1.3959 1.3959 1.4205 1.4205 1.5144 1.3988 1.0954 1.3988 1.0954 1.1042 1.1042 1.1079 1.0908 1.0908 -DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 7 4 4 5 3 3 7 3 3 8 3 3 3 11 11 12 2 2 4 2 2 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 8 8 5 6 6 7 9 9 8 10 10 11 12 13 12 13 13 4 14 14 5 15 15 120.9051 120.903 118.1913 115.9837 122.0034 121.9985 121.7272 120.4529 117.8198 121.7272 120.4521 117.8206 111.4787 111.4779 111.1617 108.0451 107.2306 107.2339 121.185 114.1602 124.6545 121.1848 114.1584 124.6565 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 1 1 8 8 1 1 7 7 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 9 9 3 3 10 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 4 14 4 14 5 15 5 15 7 9 7 9 8 10 8 10 11 12 13 11 12 13 2 14 2 14 2 15 2 180.0817 -0.0874 -0.1953 179.6356 -180.0815 0.0874 0.1955 -179.6356 0.2117 -179.7064 -178.4382 1.6437 -0.2116 179.7064 178.4385 -1.6435 -151.0052 -30.1718 89.4133 30.4258 151.2592 -89.1557 -0.012 -179.8244 179.9082 0.0958 0.0117 179.8243 -179.9084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 AuxInfo=1/0/N:6,4,5,7,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:s1;;s3;s3;s3;s2s4;s2s5;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 1.273600 0.000000 4.061900 2.788300 0.000000 3.574853 2.413974 1.390472 0.000000 3.574691 2.413987 1.390695 2.407800 0.000000 5.553000 4.279400 1.491100 2.496515 2.496506 0.000000 2.306009 1.381498 2.402442 1.391066 2.768898 3.770827 0.000000 2.305854 1.381585 2.402492 2.768862 1.390967 3.770732 2.380500 0.000000 4.448057 3.390277 2.160930 1.086008 3.399083 2.720666 2.145290 3.854693 0.000000 4.447961 3.390405 2.161129 3.399068 1.086057 2.720508 3.854779 2.145336 4.308600 0.000000 6.035478 4.785148 2.145383 3.358487 2.654192 1.095437 4.510241 4.019283 3.702276 2.475505 0.000000 6.035748 4.785335 2.145410 2.653425 3.359356 1.095403 4.018984 4.510849 2.474029 3.703412 1.760804 0.000000 6.017100 4.767203 2.131191 3.013177 3.011390 1.094564 4.255612 4.254322 3.139140 3.135948 1.779375 1.779330 0.000000 2.487826 2.082641 3.407444 2.186083 3.846929 4.677826 1.080242 3.327668 2.529068 4.932226 5.482299 4.767593 5.122031 0.000000 2.487575 2.082741 3.407505 3.846895 2.185952 4.677692 3.327668 1.080242 4.932141 2.529071 4.768124 5.483109 5.120141 4.161500 0.000000 5.6130957 1.5410467 1.2184603 -9.92525 -9.92511 -9.89988 -1.03624 -0.83334 -0.74740 -0.72374 -0.64978 -0.61530 -0.55907 -0.47766 -0.46608 -0.43871 -0.42913 -0.40925 -0.39038 -0.38864 -0.36738 -0.33328 -0.33311 -0.29631 -0.25779 -0.19317 -0.17984 -0.06365 -0.06157 0.06383 0.08069 0.08783 0.11709 0.14040 0.14371 0.14720 0.15612 0.15716 0.18030 0.18541 0.18803 0.23183 0.23211 0.26965 0.29131 0.30144 0.31229 0.32141 0.33404 0.33628 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2.094015 3.476299 2.209494 3.868021 4.773451 1.090847 3.348491 2.531317 4.961367 5.591631 4.877388 5.228403 0.000000 2.531231 2.094018 3.476317 3.868021 2.209492 4.773413 3.348472 1.090848 4.961363 2.531339 4.878322 5.592405 5.226499 4.183946 0.000000 5.5639364 1.4617102 1.1661712 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1909 LenP2D= 7259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.89D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.086009022072 -362.136456414378 -0.050447392307 -362.115681659611 0.020774754767 -361.842649306962 0.273032352649 -361.842610851482 0.000038455480 -361.892796148115 -0.050185296633 -362.159170857657 -0.266374709542 -362.241958625474 -0.082787767818 -362.258100395210 -0.016141769735 -362.282423811161 -0.024323415951 -362.283427299309 -0.001003488149 -362.283544783344 -0.000117484034 -362.283548952523 -0.000004169179 -362.283549214569 -0.000000262046 -362.283549231159 -0.000000016590 -362.283549232529 -0.000000001369 -362.283549233010 -0.000000000481 -362.283549233050 -0.000000000040 -362.283549233050 0.000000000000 -362.283549233 19 3.611276491740e+02 -1.542016678113e+03 4.699401538409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10936987. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78585584e+00 1.82881848e-04 -1.92717890e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.063191297 -0.000020236 0.000135909 0.036694741 0.000047019 -0.000250927 0.027448240 0.000126223 0.002848269 -0.014876387 -0.006762775 -0.000412035 -0.014759826 0.006648862 -0.000390775 0.007466154 -0.000005435 0.003317579 0.007825036 -0.010498996 -0.000448283 0.007825632 0.010494086 -0.000471298 0.001783416 -0.005020412 0.000335363 0.001763998 0.004994009 0.000331903 0.003650072 0.005144834 0.000461883 0.003651260 -0.005157372 0.000450543 0.006600789 0.000018983 -0.006167964 -0.005935140 -0.004713022 0.000128224 -0.005946687 0.004704232 0.000131608 0.063191297 0.012801097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.291351516309 -362.291372239803 -0.000020723494 -362.291344512461 0.000027727342 -362.291378199346 -0.000033686885 -362.291380501049 -0.000002301703 -362.291380707976 -0.000000206927 -362.291380736010 -0.000000028034 -362.291380736351 -0.000000000341 -362.291380736383 -0.000000000032 -362.291380736382 0.000000000001 -362.291380736 10 3.605852891498e+02 -1.529147415234e+03 4.638713217086e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10936267. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -18.734542 -14.128302 -9.950777 -9.950766 -9.937890 -9.931717 -9.931694 -9.909675 -0.998301 -0.821921 -0.741438 -0.718884 -0.651262 -0.606547 -0.560816 -0.470648 -0.467257 -0.437935 -0.414949 -0.406392 -0.388094 -0.384758 -0.368373 -0.339336 -0.331711 -0.291809 -0.257745 -0.190182 -0.180680 -0.073158 -0.063422 0.055184 0.073267 0.082174 0.110959 0.126704 0.137261 0.138689 0.147650 0.154571 0.167745 0.177049 0.178004 0.228928 0.230891 0.267336 0.273935 0.302057 0.306522 0.317709 0.319770 0.327399 0.336449 0.364992 0.367151 0.370956 0.400581 0.402146 0.427915 0.435914 0.510712 0.550802 0.577264 0.601321 0.608901 0.611265 0.627907 0.709438 0.722987 0.821560 0.855059 0.866428 0.890358 0.928873 0.936323 0.938565 0.989571 1.048527 1.064587 1.111012 1.143339 1.215121 1.273599 1.326396 1.438272 1.653462 22.291007 22.487929 22.537544 22.616405 22.646485 22.706571 31.385558 41.538788 29.119603 22.046516 15.954346 15.955336 15.957043 15.953721 15.955517 15.956330 2.326550 1.943421 1.860357 1.681026 1.616596 1.576621 1.515639 1.418174 1.415759 1.368411 1.341860 1.201184 2.126765 1.029776 1.155555 1.634101 1.335179 1.272784 1.159067 2.394606 2.020802 1.975146 1.404373 1.719505 1.474292 1.276089 1.447140 1.888575 1.410987 1.259134 1.468764 1.317794 1.343928 0.945683 1.185415 1.296288 1.388498 1.411786 1.389220 1.208683 1.292656 2.223270 1.141788 2.035327 1.530427 2.024060 2.180471 1.930103 2.159612 1.674265 2.613093 1.638116 2.466893 2.096452 2.934237 2.528203 2.737487 2.162206 1.975256 2.160829 2.549190 2.447045 2.794237 2.676951 2.936984 2.935103 2.812336 2.844087 2.989804 2.601236 2.590777 2.722371 2.536732 2.883119 2.850201 2.723099 3.526705 5.038848 57.408207 57.405763 57.406336 57.390058 57.398206 57.383429 80.071469 105.847866 3.605852891498D+02 PT214.200S 2017-04-20T16:40:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.348840 0.070587 0.426193 -0.322927 -0.322527 -0.790906 -0.229907 -0.229866 0.244279 0.244237 0.226932 0.226899 0.241325 0.282254 0.282269 0.00000 -9.93172 -9.93169 -9.90967 -0.99830 -0.82192 -0.74144 -0.71888 -0.65126 -0.60655 -0.56082 -0.47065 -0.46726 -0.43793 -0.41495 -0.40639 -0.38809 -0.38476 -0.36837 -0.33934 -0.33171 -0.29181 -0.25775 -0.19018 -0.18068 -0.07316 -0.06342 0.05518 0.07327 0.08217 0.11096 0.12670 0.13726 0.13869 0.14765 0.15457 0.16774 0.17705 0.17800 0.22893 0.23089 0.26734 0.27394 0.30206 0.30652 0.31771 0.31977 0.32740 0.33645 0.36499 0.36715 0.37096 0.40058 0.40215 0.42792 0.43591 0.51071 0.55080 0.57726 0.60132 0.60890 0.61127 0.62791 0.70944 0.72299 0.82156 0.85506 0.86643 0.89036 0.92887 0.93632 0.93856 0.98957 1.04853 1.06459 1.11101 1.14334 1.21512 1.27360 1.32640 1.43827 1.65346 22.29101 22.48793 22.53754 22.61640 22.64649 22.70657 31.38556 41.53879 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 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 -18.73454 -14.12830 -9.95078 -9.95077 -9.93789 -9.93172 -9.93169 -9.90967 -0.99830 -0.82192 -0.74144 -0.71888 -0.65126 -0.60655 -0.56082 -0.47065 -0.46726 -0.43793 -0.41495 -0.40639 -0.38809 -0.38476 -0.36837 -0.33934 -0.33171 -0.29181 -0.25775 -0.19018 -0.18068 -0.07316 -0.06342 0.05518 0.07327 0.08217 0.11096 0.12670 0.13726 0.13869 0.14765 0.15457 0.16774 0.17705 0.17800 0.22893 0.23089 0.26734 0.27394 0.30206 0.30652 0.31771 0.31977 0.32740 0.33645 0.36499 0.36715 0.37096 0.40058 0.40215 0.42792 0.43591 0.51071 0.55080 0.57726 0.60132 0.60890 0.61127 0.62791 0.70944 0.72299 0.82156 0.85506 0.86643 0.89036 0.92887 0.93632 0.93856 0.98957 1.04853 1.06459 1.11101 1.14334 1.21512 1.27360 1.32640 1.43827 1.65346 22.29101 22.48793 22.53754 22.61640 22.64649 22.70657 31.38556 41.53879 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08148 -0.07150 -0.05130 0.00000 0.03219 0.00000 0.01696 -0.00001 -0.04468 -0.01328 -0.00051 0.00000 -0.05826 0.00468 0.00000 -0.01987 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00291 0.01886 0.01456 -0.01083 -0.02775 0.00001 0.00008 -0.02190 -0.00001 -0.02947 0.00077 0.02600 -0.00001 0.00159 0.00285 -0.00880 -0.00001 -0.00001 -0.01750 0.00008 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13274 0.85896 0.97779 0.97058 0.79293 1.35477 1.14004 0.19396 0.49744 0.43849 1.15944 0.83081 0.87159 0.63718 0.96199 1.02881 1.01179 0.02664 0.07313 0.35438 1.17440 0.81418 0.75805 0.35542 0.90322 0.90454 0.76941 -0.12556 -0.18232 0.21805 1.17438 0.81408 0.75365 0.54408 0.91469 0.94223 0.76435 0.02587 0.13025 0.24467 1.17438 0.81408 0.75364 0.54409 0.91470 0.94224 0.76436 0.02565 0.13020 0.24464 1.17419 0.81435 0.72329 0.72971 0.86703 0.93738 0.92816 0.13822 0.24424 0.22973 1.17436 0.81422 0.76498 0.45924 0.92673 0.85651 0.81480 0.08549 0.09832 0.21705 1.17436 0.81422 0.76498 0.45923 0.92674 0.85649 0.81478 0.08548 0.09835 0.21705 0.51262 0.25127 0.51261 0.25128 0.50915 0.26175 0.50916 0.26177 0.50593 0.25268 0.50842 0.21308 0.50842 0.21308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.357706 0.044229 0.410625 -0.308271 -0.307986 -0.786292 -0.211679 -0.211689 0.236115 0.236103 0.229105 0.229062 0.241383 0.278500 0.278500 0.00000 1.92155643e+00 2.23057307e-04 -8.51472118e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8841 0.0006 -0.0216 4.8842 -55.4359 -39.1814 -49.5192 0.0008 -0.2246 -0.0002 -7.3904 8.8641 -1.4737 0.0008 -0.2246 -0.0002 41.2172 -0.0041 -1.0705 -5.6076 0.0035 0.0496 -4.5027 0.0057 0.8083 0.0001 -1032.3424 -257.3544 -57.7110 -0.0052 -3.2515 -0.0225 0.0014 -4.6431 0.0019 -185.1767 -162.5934 -66.3390 0.0010 2.1933 0.0158 0 -362.2913807 8.925E-9 3.507E-4 -5.4946051,6.5902476,-1.0956425,0.0006314,-0.1669806,-0.0001124 C01 [X(C6H7N1O1)] 1.9215564 0.0002231 -0.0085147 @ -0.000711954 -0.000000441 -0.000055389 0.001562890 0.000004115 0.000120547 -0.000632729 0.000002508 -0.000080533 0.000493262 -0.000248116 0.000013218 0.000496702 0.000246875 0.000013402 -0.000075222 -0.000000851 -0.000010080 -0.000745013 0.000415220 -0.000017365 -0.000750457 -0.000420842 -0.000017754 0.000012735 0.000110106 -0.000010950 0.000012161 -0.000109588 -0.000010926 0.000066989 -0.000091357 0.000009375 0.000066748 0.000091417 0.000009650 0.000009830 -0.000000017 0.000041649 0.000096282 0.000021679 -0.000002426 0.000097777 -0.000020708 -0.000002420 102.0703 AuxInfo=1/0/N:6,4,5,7,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:s1;;s3;s3;s3;s2s4;s2s5;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000013857 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:6,4,5,7,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:s1;;s3;s3;s3;s2s4;s2s5;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4700.inp" -scrdir="/scratch/" chk=000013857-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 000013857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 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 (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| 0.001563 0.000351 0.002417 0.000833 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -3.475658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 342.3994419701 94 220 94 29 29 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,4,5,7,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:s1;;s3;s3;s3;s2s4;s2s5;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 1.332836 0.000000 4.201472 2.868636 0.000000 3.652872 2.434583 1.420518 0.000000 3.652852 2.434583 1.420544 2.409143 0.000000 5.715606 4.382794 1.514420 2.567401 2.567363 0.000000 2.374049 1.395886 2.462585 1.398791 2.779842 3.856622 0.000000 2.374049 1.395914 2.462588 2.779846 1.398767 3.856580 2.395437 0.000000 4.514057 3.407388 2.189789 1.095432 3.418187 2.799210 2.141681 3.874421 0.000000 4.514046 3.407402 2.189808 3.418181 1.095436 2.799124 3.874421 2.141670 4.351758 0.000000 6.213299 4.902933 2.176532 3.436477 2.740271 1.104194 4.608982 4.119070 3.789794 2.567986 0.000000 6.213275 4.902903 2.176510 2.739318 3.437210 1.104178 4.118447 4.609499 2.566204 3.790991 1.787121 0.000000 6.186269 4.879045 2.175360 3.099509 3.097660 1.107865 4.352084 4.350759 3.237513 3.234290 1.780824 1.780849 0.000000 2.531275 2.094014 3.476299 2.209494 3.868020 4.773450 1.090848 3.348491 2.531317 4.961367 5.591631 4.877388 5.228403 0.000000 2.531232 2.094019 3.476317 3.868021 2.209492 4.773412 3.348472 1.090847 4.961363 2.531338 4.878321 5.592405 5.226498 4.183946 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,4,5,7,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3C3CC3C3HHHHHHH/rB:s1;;s3;s3;s3;s2s4;s2s5;s4;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 5.5639371 1.4617103 1.1661713 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= 1953 NPrTT= 10059 LenC2= 1909 LenP2D= 7259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.89D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.100024564350 -362.133227404466 -0.033202840116 -362.090595692876 0.042631711591 -361.806699767758 0.283895925117 -361.806679286744 0.000020481014 -361.821829990535 -0.015150703790 -362.068266659103 -0.246436668568 -362.198401646391 -0.130134987288 -362.258490205623 -0.060088559232 -362.286777646818 -0.028287441194 -362.290691901807 -0.003914254989 -362.291334056537 -0.000642154730 -362.291375870461 -0.000041813924 -362.291380385950 -0.000004515489 -362.291380726938 -0.000000340988 -362.291380733114 -0.000000006176 -362.291380733633 -0.000000000519 -362.291380733678 -0.000000000044 -362.291380733689 -0.000000000011 -362.291380734 19 3.605852896907e+02 -1.529147447268e+03 4.638713348739e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10936423. IVT= 46372 IEndB= 46372 NGot= 402653184 MDV= 392636468 LenX= 392636468 LenY= 392627191 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10930174. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.93D-15 2.08D-09 XBig12= 5.54D+02 2.13D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.93D-15 2.08D-09 XBig12= 4.63D+02 4.97D+00. 45 vectors produced by pass 2 Test12= 3.93D-15 2.08D-09 XBig12= 4.14D+00 3.35D-01. 45 vectors produced by pass 3 Test12= 3.93D-15 2.08D-09 XBig12= 1.21D-03 5.71D-03. 31 vectors produced by pass 4 Test12= 3.93D-15 2.08D-09 XBig12= 3.06D-07 9.93D-05. 7 vectors produced by pass 5 Test12= 3.93D-15 2.08D-09 XBig12= 6.98D-11 1.80D-06. 1 vectors produced by pass 6 Test12= 3.93D-15 2.08D-09 XBig12= 4.03D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 219 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.337 -0.004 76.404 0.384 0.000 34.761 322.215 -0.004 153.706 0.493 0.000 50.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT250.300S 2017-04-20T16:42:09.000+02:00 -18.73454 -14.12830 -9.95078 -9.95077 -9.93789 -9.93172 -9.93169 -9.90967 -0.99830 -0.82192 -0.74144 -0.71888 -0.65126 -0.60655 -0.56082 -0.47065 -0.46726 -0.43793 -0.41495 -0.40639 -0.38809 -0.38476 -0.36837 -0.33934 -0.33171 -0.29181 -0.25775 -0.19018 -0.18068 -0.07316 -0.06342 0.05518 0.07327 0.08217 0.11096 0.12670 0.13726 0.13869 0.14765 0.15457 0.16775 0.17705 0.17800 0.22893 0.23089 0.26734 0.27394 0.30206 0.30652 0.31771 0.31977 0.32740 0.33645 0.36499 0.36715 0.37095 0.40058 0.40215 0.42792 0.43591 0.51071 0.55080 0.57726 0.60132 0.60890 0.61126 0.62791 0.70944 0.72299 0.82156 0.85506 0.86643 0.89036 0.92887 0.93632 0.93857 0.98957 1.04853 1.06459 1.11101 1.14334 1.21512 1.27360 1.32640 1.43827 1.65346 22.29101 22.48793 22.53754 22.61640 22.64649 22.70657 31.38556 41.53879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.357706 0.044228 0.410620 -0.308267 -0.307982 -0.786293 -0.211679 -0.211689 0.236114 0.236101 0.229105 0.229062 0.241383 0.278500 0.278501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.357706 0.044228 0.410620 -0.072153 -0.071881 -0.086742 0.066821 0.066812 0.00000 1.92150757e+00 -1.73726755e-04 1.60236200e-02 1.17337474e+02 -4.18009777e-03 7.64044041e+01 3.83585761e-01 1.98911038e-04 3.47607631e+01 -11.2809 -8.2921 -0.0009 -0.0002 0.0002 19.7408 27.7470 129.9593 301.2826 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 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 26.7830 129.9592 301.2816 309.5716 416.0633 455.6796 456.8701 501.4549 652.8342 692.4994 749.8389 818.4499 819.7076 829.3214 928.4359 950.3129 981.5236 1017.4352 1043.6626 1093.0017 1179.6494 1231.9931 1246.5134 1278.8680 1307.3566 1400.6030 1440.0356 1466.2930 1472.0929 1472.6283 1523.5426 1632.0187 2973.2613 3054.6267 3087.5998 3144.9924 3147.6069 3206.8200 3210.8448 1.0355 4.6979 2.9514 4.1257 2.9623 5.0839 6.6277 2.5801 6.9018 3.1795 4.4286 1.2566 1.5880 6.0582 1.2754 1.3455 1.4564 2.8753 1.5211 1.3866 1.1898 2.5409 6.7954 4.2054 1.2786 1.2188 2.2992 1.8932 1.3845 1.1969 4.2588 6.0232 1.0395 1.0940 1.0998 1.0911 1.0912 1.0945 1.0970 0.0004 0.0467 0.1578 0.2330 0.3021 0.6220 0.8151 0.3823 1.7331 0.8983 1.4671 0.4960 0.6287 2.4549 0.6477 0.7159 0.8267 1.7536 0.9762 0.9760 0.9755 2.2722 6.2210 4.0524 1.2876 1.4087 2.8091 2.3982 1.7677 1.5293 5.8244 9.4521 5.4145 6.0144 6.1776 6.3583 6.3699 6.6315 6.6631 0.6155 1.4368 0.4335 9.1166 0.0023 5.4633 3.8357 22.2983 0.0839 1.0410 14.8869 0.0046 82.4487 1.2068 1.3937 0.0066 0.7544 7.1996 16.5489 12.4159 33.7763 0.2245 90.3223 6.8032 0.0499 8.1120 0.6586 73.9117 10.2174 32.3244 6.2672 2.3608 33.7348 21.2264 16.9770 14.0871 4.6979 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