Gaussian 09 GINC-KIMIK2133 CBGUSER 000066315 EM64L-G09RevD.01 30-May-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 158.09049999999996 0 1 AuxInfo=1/0/N:11,12,7,10,5,6,8,9,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8901.inp" -scrdir="/scratch/" chk=000066315.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066315 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 8 29 9 30 10 31 5 6 7 8 13 14 9 15 16 10 17 18 11 19 12 20 21 22 23 24 25 26 27 28 1.4273 0.9725 1.4272 0.9725 1.4216 0.9725 1.4564 1.4645 1.4646 1.5307 1.0987 1.0941 1.5307 1.0989 1.0943 1.5204 1.0946 1.0983 1.5234 1.0934 1.5234 1.0936 1.0911 1.0952 1.0935 1.0958 1.0957 1.0937 1.0958 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 9 10 5 5 6 4 4 4 8 8 13 4 4 4 9 9 15 4 4 4 10 10 17 1 1 1 5 5 11 2 2 2 6 6 12 3 3 3 7 7 21 8 8 8 23 23 24 9 9 9 26 26 27 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 31 6 7 7 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 5 11 19 11 19 19 6 12 20 12 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.7526 107.578 107.1557 110.6808 110.6747 110.2152 112.1122 111.8164 112.2741 109.3617 104.8001 106.0725 112.1226 111.4054 112.2624 109.6599 105.2781 105.75 110.6685 112.115 111.781 105.9418 109.7449 106.3395 108.7335 107.6084 105.0055 113.092 111.8188 110.1634 108.7378 107.6096 105.4371 113.0825 112.1462 109.441 108.7388 104.9347 108.6185 113.5887 111.3537 109.3095 112.2064 110.8843 110.4508 108.6663 107.9748 106.4436 112.1417 110.9122 110.243 108.7112 108.1808 106.4482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 29 29 29 30 30 30 31 31 31 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 5 5 5 19 19 19 2 2 2 6 6 6 20 20 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 11 19 6 12 20 7 21 22 8 13 14 8 13 14 9 15 16 9 15 16 10 17 18 10 17 18 1 11 19 1 11 19 1 11 19 2 12 20 2 12 20 2 12 20 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -177.6925 59.4779 -57.8759 -59.1071 178.0716 61.3332 178.6313 -59.5102 57.2971 -59.2686 63.9684 -176.9389 178.2369 -58.5261 60.5666 175.4827 -61.1889 57.2034 -61.7552 61.5732 179.9655 -58.2301 -176.275 64.4243 179.0042 60.9593 -58.3414 -177.8242 -58.3618 66.6914 57.5676 177.0299 -57.9168 -55.7836 63.6788 -171.268 -177.8281 -58.3672 65.9706 57.8676 177.3284 -58.3338 -55.4853 63.9755 -171.6867 179.2616 62.8329 -61.0939 -58.9883 -175.4171 60.6561 55.4294 -60.9994 175.0738 -176.1318 62.1486 -55.603 63.7606 -57.959 -175.7106 -62.1832 176.0972 58.3456 -175.4159 62.832 -54.8125 64.4761 -57.2759 -174.9205 -61.3252 176.9227 59.2782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5771 LenP2D= 19464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.33D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00318 0.00355 0.00399 0.00431 0.00465 0.00538 0.00836 0.00997 0.01275 0.01334 0.02328 0.04246 0.04305 0.04321 0.04570 0.04809 0.05095 0.05372 0.05559 0.05587 0.05635 0.05687 0.05733 0.05758 0.05794 0.05879 0.06146 0.07554 0.07625 0.09237 0.09403 0.09661 0.11299 0.12308 0.12981 0.13302 0.13476 0.15606 0.15946 0.15975 0.15995 0.16010 0.16017 0.16033 0.16099 0.16481 0.16803 0.17229 0.19367 0.19693 0.20080 0.20469 0.21487 0.22643 0.25787 0.25965 0.29507 0.30116 0.30219 0.30880 0.31168 0.33663 0.33819 0.33842 0.34117 0.34159 0.34163 0.34200 0.34282 0.34339 0.34369 0.34429 0.34435 0.34441 0.34629 0.34680 0.35070 0.37020 0.38719 0.39064 0.41269 0.41476 0.44160 0.52628 0.52879 0.52912 RFO step: Lambda=-1.14940747D-07. 1 2 3 0.00131627 0.00000168 0.00000000 0.00000125 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.79769 1.87159 2.79607 1.87465 2.78271 1.86973 2.80202 2.79495 2.80176 2.91498 2.10489 2.08952 2.92970 2.11941 2.08953 2.90089 2.08782 2.10535 2.90237 2.10184 2.88804 2.10309 2.09963 2.09770 2.08737 2.08988 2.09179 2.08537 2.08842 2.08486 1.89988 1.90107 1.91271 1.99140 1.99244 1.99395 1.96295 1.95899 1.90721 1.88170 1.88549 1.86350 1.97330 1.94599 1.90599 1.89589 1.87938 1.85866 1.94391 1.90877 1.96335 1.88345 1.89761 1.86341 1.81960 1.94992 1.90972 1.97346 1.90037 1.90828 1.91034 1.84925 1.91240 1.97443 1.90233 1.91408 1.85275 1.93719 1.94772 1.92473 1.90774 1.89359 1.91323 1.92441 1.94769 1.89907 1.88669 1.89169 1.91412 1.91792 1.93037 1.90512 1.90766 1.88829 3.03278 0.89577 -1.21997 -0.99325 -3.12762 1.09189 -3.13358 -1.04190 1.07261 -1.45806 0.66755 2.73133 2.48777 -1.66980 0.39398 2.55337 -1.58767 0.46146 -1.39317 0.74898 2.79811 -1.46368 2.73926 0.67187 2.48335 0.40310 -1.66430 2.94961 -1.21209 0.91267 0.78065 2.90213 -1.25629 -1.22726 0.89423 3.01899 3.03174 -1.19380 0.94042 0.86197 2.91961 -1.22935 -1.14435 0.91330 3.04752 3.11913 1.01935 -1.06097 -1.06879 3.11462 1.03429 0.94613 -1.15365 3.04921 3.01458 0.92428 -1.17903 0.96827 -1.12203 3.05784 -1.15204 3.04085 0.93753 3.07318 0.97891 -1.10475 0.98021 -1.11406 3.08547 -1.14744 3.04148 0.95782 -0.00006 0.00000 -0.00004 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-0.00024 -0.00030 -0.00032 -0.00323 -0.00306 -0.00317 -0.00029 -0.00017 -0.00024 -0.00026 -0.00015 -0.00022 0.00072 0.00064 0.00064 0.00076 0.00067 0.00067 0.00053 0.00057 0.00057 0.00047 0.00051 0.00051 -0.00022 -0.00018 -0.00041 -0.00034 -0.00030 -0.00053 -0.00045 -0.00041 -0.00064 -0.00008 0.00008 -0.00019 -0.00006 0.00010 -0.00017 -0.00022 -0.00006 -0.00033 -0.00062 -0.00063 -0.00066 -0.00061 -0.00062 -0.00065 -0.00085 -0.00086 -0.00089 0.00055 0.00039 0.00045 0.00036 0.00020 0.00026 0.00063 0.00047 0.00053 0.00037 0.00020 0.00014 0.00020 0.00003 -0.00003 0.00053 0.00036 0.00030 -0.00014 -0.00001 -0.00010 -0.00002 0.00000 -0.00001 0.00010 0.00012 -0.00003 -0.00001 -0.00003 0.00000 0.00006 0.00000 -0.00002 -0.00003 -0.00004 0.00007 0.00006 0.00001 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00015 -0.00014 0.00002 -0.00001 -0.00019 -0.00007 0.00013 -0.00005 0.00021 -0.00002 -0.00005 -0.00005 -0.00006 0.00023 -0.00007 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-0.00079 -0.00110 -0.00119 -0.00102 -0.00134 -0.00085 -0.00060 -0.00079 -0.00082 -0.00057 -0.00076 -0.00122 -0.00097 -0.00116 0.00090 0.00063 0.00071 0.00063 0.00036 0.00044 0.00111 0.00084 0.00092 0.00022 0.00011 0.00003 -0.00001 -0.00012 -0.00020 0.00037 0.00026 0.00018 2.79747 1.87159 2.79591 1.87464 2.78278 1.86973 2.80203 2.79500 2.80157 2.91494 2.10491 2.08952 2.92972 2.11939 2.08956 2.90090 2.08784 2.10547 2.90247 2.10189 2.88808 2.10314 2.09960 2.09776 2.08736 2.08987 2.09185 2.08540 2.08838 2.08490 1.89989 1.90113 1.91269 1.99135 1.99249 1.99384 1.96253 1.95906 1.90718 1.88179 1.88588 1.86344 1.97292 1.94608 1.90583 1.89616 1.87960 1.85864 1.94427 1.90875 1.96357 1.88320 1.89739 1.86328 1.81990 1.94990 1.90994 1.97330 1.90013 1.90820 1.91053 1.84932 1.91253 1.97433 1.90213 1.91399 1.85237 1.93703 1.94788 1.92503 1.90793 1.89350 1.91325 1.92439 1.94765 1.89929 1.88655 1.89166 1.91396 1.91798 1.93039 1.90526 1.90758 1.88831 3.03294 0.89594 -1.21983 -0.99445 -3.12886 1.09063 -3.13864 -1.04691 1.06748 -1.45834 0.66713 2.73086 2.48766 -1.67005 0.39367 2.55312 -1.58777 0.46128 -1.39351 0.74878 2.79784 -1.46229 2.74076 0.67340 2.48488 0.40473 -1.66262 2.94944 -1.21217 0.91220 0.78061 2.90218 -1.25663 -1.22746 0.89411 3.01849 3.03084 -1.19454 0.93937 0.86102 2.91882 -1.23046 -1.14553 0.91227 3.04618 3.11828 1.01875 -1.06176 -1.06961 3.11405 1.03353 0.94491 -1.15462 3.04805 3.01549 0.92492 -1.17832 0.96890 -1.12167 3.05828 -1.15093 3.04169 0.93845 3.07340 0.97902 -1.10471 0.98020 -1.11418 3.08527 -1.14707 3.04174 0.95800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000017 0.004608 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.023728e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 8 29 9 30 10 31 5 6 7 8 13 14 9 15 16 10 17 18 11 19 12 20 21 22 23 24 25 26 27 28 1.4805 0.9904 1.4796 0.992 1.4725 0.9894 1.4828 1.479 1.4826 1.5425 1.1139 1.1057 1.5503 1.1215 1.1057 1.5351 1.1048 1.1141 1.5359 1.1122 1.5283 1.1129 1.1111 1.1101 1.1046 1.1059 1.1069 1.1035 1.1051 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 9 10 5 5 6 4 4 4 8 8 13 4 4 4 9 9 15 4 4 4 10 10 17 1 1 1 5 5 11 2 2 2 6 6 12 3 3 3 7 7 21 8 8 8 23 23 24 9 9 9 26 26 27 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 31 6 7 7 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 5 11 19 11 19 19 6 12 20 12 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 108.8552 108.9233 109.5901 114.0987 114.1585 114.245 112.4687 112.2417 109.2748 107.8136 108.0309 106.7706 113.0615 111.4971 109.2053 108.6262 107.6805 106.4931 111.3778 109.3643 112.4918 107.9139 108.7248 106.7653 104.2552 111.7219 109.4187 113.0711 108.8831 109.3364 109.4545 105.9542 109.5723 113.1264 108.9955 109.6685 106.1549 110.9928 111.5963 110.2791 109.3057 108.4946 109.62 110.2604 111.5946 108.8089 108.0996 108.386 109.6709 109.8888 110.6023 109.1552 109.3007 108.1911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 29 29 29 30 30 30 31 31 31 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 5 5 5 19 19 19 2 2 2 6 6 6 20 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 11 19 6 12 20 7 21 22 8 13 14 8 13 14 9 15 16 9 15 16 10 17 18 10 17 18 1 11 19 1 11 19 1 11 19 2 12 20 2 12 20 2 12 20 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 173.7657 51.3238 -69.8989 -56.9088 -179.1993 62.5605 -179.5409 -59.6963 61.4561 -83.5409 38.248 156.4938 142.5385 -95.6726 22.5732 146.297 -90.967 26.4396 -79.8228 42.9131 160.3198 -83.8625 156.9482 38.4951 142.2852 23.0959 -95.3572 169.0002 -69.4478 52.292 44.7278 166.2798 -71.9804 -70.3167 51.2354 172.9752 173.7058 -68.4 53.8819 49.3873 167.2815 -70.4366 -65.5663 52.328 174.6099 178.7131 58.4045 -60.7893 -61.237 178.4543 59.2606 54.2092 -66.0994 174.7068 172.7228 52.9576 -67.5536 55.4778 -64.2874 175.2014 -66.0069 174.2279 53.7167 176.0804 56.0874 -63.2972 56.1621 -63.8309 176.7845 -65.7433 174.2637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,12,7,10,5,6,8,9,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.375622 0.000000 6.317936 6.426268 0.000000 3.705518 3.713088 3.687785 0.000000 2.404901 4.804775 4.150597 1.456447 0.000000 4.207540 2.404897 4.794423 1.464483 2.402602 0.000000 4.806426 4.222300 2.391893 1.464633 2.402637 2.402541 0.000000 1.427298 5.054376 5.617727 2.478433 1.530694 2.898986 3.778176 0.000000 5.654313 1.427249 5.116627 2.485150 3.774784 1.530659 2.922731 4.278884 0.000000 5.026889 5.672017 1.421573 2.455341 2.857781 3.756089 1.520393 4.259944 4.307304 0.000000 2.381873 5.389048 6.047775 2.993968 2.548095 3.521521 4.335642 1.523368 4.546032 4.626707 0.000000 6.028756 2.381883 5.506730 2.998263 4.311907 2.547957 3.564271 4.603483 1.523405 4.613033 4.350262 0.000000 2.633806 5.029707 4.286740 2.125507 1.098707 2.713804 2.670569 2.159932 4.154070 3.224354 3.485907 4.994293 0.000000 2.546463 5.755492 3.817216 2.127531 1.094132 3.372999 2.691305 2.096613 4.603078 2.513491 2.750449 4.944224 1.752116 0.000000 4.390740 2.640832 4.969771 2.127649 2.687676 1.098873 2.687302 3.297902 2.163842 4.099950 4.265886 3.488597 2.533726 3.710909 0.000000 3.852283 2.551739 5.743753 2.134627 2.667572 1.094347 3.374569 2.531087 2.103162 4.583529 3.030550 2.760195 3.073836 3.674280 1.748702 0.000000 5.755057 3.903735 2.578379 2.133145 3.370364 2.690994 1.094574 4.603732 2.584783 2.103298 4.960399 3.093450 3.700688 3.686655 3.080179 3.704170 0.000000 5.024820 4.374959 2.610633 2.131984 2.718829 2.667122 1.098349 4.145723 3.297618 2.155522 5.004729 4.285197 2.521899 3.119060 2.481543 3.684776 1.755251 0.000000 2.010144 4.509463 6.253590 2.818478 2.186891 2.654065 4.168120 1.093351 4.024833 4.953457 2.159701 4.514211 2.506617 3.030672 2.904949 2.000047 4.895545 4.394945 0.000000 6.305235 2.015954 4.582578 2.823061 4.179412 2.191137 2.677160 4.985520 1.093647 4.057135 5.346227 2.150786 4.432104 4.903467 2.518855 3.038991 2.048741 2.917404 4.837995 0.000000 4.449688 6.299838 2.002698 2.783337 2.593410 4.142234 2.197662 3.973367 4.993947 1.091084 4.492643 5.378503 2.823506 1.957529 4.368973 4.848304 3.050009 2.546785 4.776230 4.866557 0.000000 5.252815 5.893820 2.052890 2.738925 3.254845 4.088732 2.173379 4.421357 4.472782 1.095165 4.414861 4.404844 3.900630 2.798371 4.671813 4.791637 2.454276 3.074942 5.195043 4.325423 1.783283 0.000000 3.351645 4.660606 5.930514 2.740023 2.860680 3.095591 4.085205 2.185320 3.809389 4.545014 1.093520 3.375803 3.861150 3.211979 4.028652 2.609439 4.488442 4.868598 2.541857 4.658345 4.670950 4.227557 0.000000 2.664597 6.195726 5.768898 3.331359 2.796975 4.209659 4.450440 2.170583 5.186458 4.370492 1.095753 4.882193 3.784334 2.553244 4.961744 3.927403 5.105461 5.202036 3.073453 5.856037 4.138787 4.014025 1.778612 0.000000 2.606329 5.966355 7.137250 4.014642 3.493238 4.323734 5.398242 2.165121 5.314600 5.715936 1.095739 5.060117 4.306564 3.712945 5.012851 3.619780 6.006901 6.018773 2.492792 6.208887 5.531984 5.487926 1.770865 1.755296 0.000000 5.898608 3.350965 4.798702 2.747242 4.065781 2.865254 3.148001 4.520153 2.184704 3.898226 4.130350 1.093715 4.865573 4.476298 3.864773 3.228392 2.662361 4.062905 4.691378 2.524980 4.713732 3.506709 3.190845 4.425133 4.959651 0.000000 5.721654 2.670581 6.287479 3.327075 4.405315 2.792065 4.239656 4.319788 2.171005 5.232747 3.865582 1.095806 5.162720 5.070139 3.784200 2.559086 3.978902 4.966990 4.137637 3.067800 5.858236 4.965516 2.830764 4.521711 4.385400 1.779314 0.000000 7.118250 2.597028 6.124369 4.021441 5.379053 3.490886 4.375491 5.691788 2.162472 5.404844 5.393577 1.095661 6.016315 5.995695 4.307341 3.717256 3.695701 5.040350 5.551979 2.484792 6.264830 5.160067 4.378567 5.905352 6.048028 1.773271 1.755329 0.000000 0.972501 6.722296 7.236905 4.418441 3.248129 4.743572 5.633997 1.956882 6.134654 5.913033 2.524446 6.414990 3.516330 3.446617 4.966754 4.184607 6.525496 5.886865 2.227224 6.893653 5.379967 6.057254 3.519381 2.925291 2.318000 6.364599 5.951994 7.482382 0.000000 6.436524 0.972491 6.469652 3.916295 4.871954 2.544897 4.294675 5.216050 1.954772 5.805815 5.801736 3.227837 4.880106 5.871647 2.352584 2.804845 4.075577 4.198428 4.601512 2.254215 6.361704 6.196725 5.212062 6.621805 6.391270 4.095127 3.563018 3.489285 6.823881 0.000000 6.664920 7.321722 0.972496 4.387318 4.683756 5.610788 3.230748 6.094050 5.976888 1.944786 6.422543 6.233543 4.869375 4.141993 5.836075 6.500237 3.455139 3.510333 6.840510 5.489956 2.222467 2.265873 6.379190 5.985833 7.493440 5.427338 6.967051 6.854141 7.583134 7.403723 0.000000 0.7364958 0.6644391 0.4066772 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3.532051 4.905941 5.147148 2.198994 5.381742 4.952140 1.106926 4.608762 4.339148 3.773258 5.914489 4.630402 5.959931 5.735126 2.495103 5.856132 4.342557 4.756495 1.790281 1.794598 0.000000 4.922906 3.372396 5.272357 2.797425 3.697699 2.784952 3.732397 3.476935 2.165374 3.959420 3.365435 1.103531 4.463768 4.415996 3.843886 3.010107 3.837716 4.758060 3.007186 2.540839 4.276111 3.303119 2.553924 4.286816 3.725372 0.000000 5.172740 2.606651 6.717013 3.592947 4.301278 2.849879 4.782794 3.956584 2.169367 5.429083 4.353998 1.105143 4.696151 5.278010 3.780482 2.561766 4.770214 5.658468 3.049660 3.088457 5.752985 4.940168 3.892178 5.404801 4.516748 1.799852 0.000000 6.498950 2.677170 6.326991 4.106723 5.209743 3.523781 4.854311 5.110373 2.177025 5.233613 5.143412 1.103261 5.789038 6.012365 4.341202 3.764562 4.562337 5.884453 4.438212 2.483651 5.790913 4.486043 4.340753 6.085801 5.393116 1.799941 1.788799 0.000000 0.990403 7.077517 7.292119 4.500764 3.263983 5.109522 5.665007 2.029885 6.130601 5.972027 2.618187 5.790615 3.425076 3.546642 5.833465 4.502815 6.577796 5.841910 2.452222 6.815453 5.300299 6.191701 3.660332 2.863223 2.560094 5.230217 5.420765 6.794878 0.000000 6.854017 0.992021 6.373563 3.979000 5.095072 2.625121 4.425545 5.771121 2.031109 5.643091 6.592068 3.275973 5.051271 5.959996 2.342802 3.018742 3.779382 4.962103 5.193495 2.408365 6.396230 5.510195 6.083080 7.370705 7.212152 4.144600 3.524377 3.588429 7.506744 0.000000 7.053469 7.206950 0.989418 4.495151 5.140321 5.648619 3.281900 6.060428 5.907283 2.030849 5.615175 6.392229 5.939300 4.566811 5.875556 6.563486 3.536575 3.504015 6.705035 5.175022 2.412343 2.431356 4.972507 5.290155 6.575400 5.726668 7.303177 6.810983 7.712291 7.220650 0.000000 0.7228136 0.6337088 0.4065988 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5765 LenP2D= 19364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.54D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -595.524046950079 -595.597766845843 -0.073719895764 -595.830106910795 -0.232340064952 -595.837784084239 -0.007677173444 -595.841409385937 -0.003625301698 -595.841486335743 -0.000076949806 -595.841491044338 -0.000004708594 -595.841539146525 -0.000048102188 -595.841539413394 -0.000000266869 -595.841539415468 -0.000000002073 -595.841539451417 -0.000000035949 -595.841539452826 -0.000000001409 -595.841539452847 -0.000000000022 -595.841539452857 -0.000000000010 -595.841539453 14 5.939118415887e+02 -2.986078732094e+03 9.999630269497e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001117. IVT= 95716 IEndB= 95716 NGot= 4160749568 MDV= 4081758212 LenX= 4081758212 LenY= 4081732807 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.93647090e-01 -2.59235792e-02 1.32718057e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026206839 -0.024706023 -0.018345638 0.012838139 0.030546071 0.001501255 0.029053877 -0.020398738 -0.013989023 0.003743270 0.003372464 0.004729157 -0.019425182 0.010777023 0.003128077 0.008431014 0.001796603 0.012044822 -0.003027585 -0.012234494 0.010934531 0.009759388 0.008116128 0.010040712 -0.002095058 -0.011676684 0.012445763 -0.009755203 0.002745724 0.002250900 0.007508106 0.001852443 0.005965991 0.003595465 0.001965847 0.001443497 -0.001590677 -0.000497732 -0.013950352 -0.000484346 -0.004619799 0.004524738 0.001420454 -0.003355050 -0.016692262 -0.004260246 0.003446525 0.004117928 0.004827351 0.003360668 0.003162379 -0.001504587 -0.003723514 -0.013316139 0.013718061 0.006293293 -0.002907776 -0.000020778 -0.014465505 0.000820450 -0.012635438 0.011027338 -0.001786210 -0.002141714 0.011254771 0.009544807 0.006220035 -0.000584797 0.003163934 -0.001266985 -0.006296735 0.001508948 -0.002801474 0.008262362 0.000507703 -0.004335943 -0.004471978 0.000628742 -0.005079934 0.004641571 0.000214103 0.006505060 -0.000363488 -0.000210337 -0.009755781 0.011349894 0.001789800 0.002261710 0.001768723 -0.017577863 -0.003494159 -0.015182910 0.004307361 0.030546071 0.009777814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.866102113345 -595.866121323596 -0.000019210252 -595.866121458979 -0.000000135382 -595.866121502182 -0.000000043203 -595.866121530325 -0.000000028143 -595.866121531561 -0.000000001236 -595.866121531596 -0.000000000035 -595.866121531600 -0.000000000004 -595.866121532 8 5.929626126682e+02 -2.958751476132e+03 9.870114137937e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001117. IVT= 95716 IEndB= 95716 NGot= 4160749568 MDV= 4081758212 LenX= 4081758212 LenY= 4081732807 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760948 -18.756212 -18.754186 -13.994612 -9.949359 -9.947105 -9.943404 -9.922069 -9.920964 -9.918061 -9.888014 -9.876918 -0.925997 -0.922796 -0.920632 -0.840639 -0.702436 -0.695100 -0.664099 -0.627266 -0.592397 -0.549048 -0.530664 -0.504455 -0.468882 -0.457895 -0.447370 -0.427610 -0.418541 -0.408271 -0.394709 -0.382816 -0.379359 -0.356539 -0.347343 -0.337814 -0.329211 -0.322458 -0.314844 -0.312430 -0.310767 -0.303236 -0.280663 -0.273577 -0.271586 -0.220144 -0.217367 -0.215593 -0.166763 0.029029 0.039474 0.043882 0.076044 0.079941 0.086055 0.099236 0.108087 0.110485 0.115984 0.125679 0.129311 0.131015 0.141145 0.147362 0.156068 0.167743 0.177030 0.178708 0.180818 0.190913 0.193997 0.199709 0.212527 0.216310 0.221545 0.229983 0.234382 0.244190 0.248716 0.272050 0.287402 0.298344 0.306542 0.317024 0.323395 0.336003 0.350200 0.356430 0.359045 0.379043 0.396818 0.405261 0.419474 0.422720 0.433285 0.441698 0.463018 0.477381 0.482619 0.502007 0.512390 0.545644 0.552838 0.637006 0.651398 0.654811 0.690156 0.742392 0.766120 0.777770 0.796930 0.803839 0.828928 0.847808 0.866227 0.886509 0.895652 0.899107 0.920574 0.940718 0.947014 0.977892 0.988311 1.006073 1.026192 1.035579 1.061559 1.072109 1.081573 1.101416 1.113183 1.119213 1.140512 1.158484 1.182674 1.205403 1.230594 1.247059 1.308816 1.326421 1.373365 1.402596 1.519914 1.645797 1.673096 1.698753 22.473740 22.492124 22.504645 22.588640 22.631509 22.638403 22.644560 22.657084 31.537564 41.479403 41.500189 41.507224 29.119229 29.118782 29.118807 22.049764 15.960777 15.960798 15.959777 15.957622 15.957660 15.957394 15.956326 15.955990 2.544001 2.513952 2.513524 1.770892 1.566728 1.564103 1.569537 1.427129 1.572836 1.535667 1.531654 1.364930 1.368547 1.394725 1.584841 1.235293 1.042160 1.261693 1.245213 1.378291 1.264656 1.378253 1.258514 1.300560 1.198698 1.283691 1.324086 1.285506 1.411523 1.412043 2.059517 1.966796 1.984632 2.165323 2.191673 2.195360 1.741832 1.519777 1.461593 1.429157 1.355335 1.252383 1.131208 1.247016 1.119134 1.396817 1.280650 1.750968 1.457338 1.392217 1.365813 1.370603 1.202993 1.315414 1.655936 1.380921 1.535903 1.425538 1.552119 1.401370 1.239071 1.436143 1.560000 1.532152 1.178657 1.217815 1.591372 1.507474 1.403470 1.485286 1.348510 1.550289 1.635779 1.958870 1.733704 1.712489 1.552054 1.847099 2.171345 2.358386 2.138569 2.313990 2.395094 2.528700 2.423567 2.207698 1.873492 2.157485 2.064271 1.855054 1.619582 2.513890 2.439123 2.359946 2.340472 2.568487 2.521729 2.564313 2.624102 2.538267 2.876331 2.625731 3.063876 3.071867 3.186554 3.078992 2.903409 2.963196 2.995615 2.737017 2.888501 2.795324 2.515590 2.585877 2.666180 2.653390 2.681973 2.646115 2.685736 2.633841 2.676660 2.732104 2.690884 2.735302 2.824931 2.717162 2.845427 3.032867 2.992469 2.981118 4.057499 4.643169 4.753017 4.750565 57.410556 57.414713 57.409093 57.387441 57.391534 57.381373 57.381043 57.388519 80.072130 105.851993 105.850526 105.849662 5.929626126682D+02 PT1931.900S 2017-05-30T23:53:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13237 0.85947 0.94499 0.92174 1.04953 1.21681 1.16559 0.30797 0.42335 0.43516 1.13239 0.85945 0.94696 0.92307 1.18306 1.17665 1.06790 0.43055 0.43902 0.29003 1.13236 0.85950 0.94442 0.91828 1.31549 0.96830 1.14991 0.51528 0.23975 0.41241 1.15930 0.83105 0.81744 0.75152 0.89751 0.90310 1.23197 0.04465 0.05155 0.44232 1.17434 0.81416 0.73532 0.63493 0.79985 0.91944 0.91244 0.06075 0.15081 0.17860 1.17437 0.81416 0.73563 0.63606 0.85488 0.88790 0.88184 0.08060 0.17498 0.16143 1.17433 0.81419 0.73667 0.61923 0.94131 0.79208 0.90102 0.20474 0.02945 0.14240 1.17450 0.81408 0.74961 0.52016 0.75900 0.90568 0.85836 0.02440 0.17108 0.06419 1.17451 0.81408 0.74823 0.52698 0.79558 0.87427 0.85232 0.06948 0.13224 0.03568 1.17446 0.81420 0.74909 0.60370 0.93886 0.71055 0.92021 0.21344 0.03386 0.16378 1.17425 0.81434 0.72694 0.68089 0.92772 0.91055 0.87530 0.24914 0.20324 0.14285 1.17423 0.81430 0.72800 0.67559 0.92780 0.90690 0.88247 0.21816 0.19669 0.16151 0.51187 0.25751 0.51514 0.27337 0.51268 0.29827 0.51447 0.26291 0.51580 0.26333 0.51212 0.26572 0.51836 0.28993 0.51843 0.29532 0.51676 0.28935 0.51410 0.28863 0.50646 0.25768 0.50784 0.27189 0.51068 0.28276 0.50741 0.27511 0.50822 0.27487 0.50994 0.26048 0.48997 0.17071 0.49099 0.18009 0.48972 0.16358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.456972 -0.449070 -0.455701 -0.130402 -0.380646 -0.401844 -0.355430 -0.041067 -0.023371 -0.322140 -0.705213 -0.685669 0.230618 0.211492 0.189054 0.222621 0.220867 0.222166 0.191710 0.186254 0.193887 0.197268 0.235857 0.220268 0.206558 0.217477 0.216902 0.229577 0.339326 0.328919 0.346706 0.00000 -4.65779564e-01 -3.04866824e-01 7.43357371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1839 -0.7749 1.8894 2.3605 -80.9794 -77.8788 -71.2525 -5.1584 -9.0105 -3.4128 -4.2758 -1.1753 5.4511 -5.1584 -9.0105 -3.4128 -19.4995 -12.8911 -6.7253 -44.5511 -15.1689 8.3678 15.2631 -11.1578 39.9800 -8.9417 -1764.6369 -1385.4307 -462.5569 -152.2660 -54.4311 -43.0465 -109.1319 39.1390 3.3009 -548.4044 -333.5092 -286.6972 42.3243 4.0923 11.8661 0 -595.8661215 5.135E-9 2.375E-5 -3.1789832,-0.873773,4.0527562,-3.8351326,-6.6990589,-2.537328 C01 [X(C8H19N1O3)] -0.4657796 -0.3048668 0.7433574 @ 0.000038115 -0.000024020 0.000030755 -0.000054160 -0.000010293 0.000003189 -0.000020569 -0.000011062 -0.000037806 0.000044241 -0.000046076 0.000080973 -0.000031250 0.000005227 0.000001825 0.000024263 0.000018790 -0.000060423 -0.000021726 0.000071681 0.000012588 -0.000053606 0.000035967 -0.000059704 0.000041882 0.000022853 -0.000002609 -0.000009252 0.000029618 0.000004134 0.000006084 -0.000039884 -0.000002381 -0.000012851 0.000028775 0.000008471 -0.000005931 0.000000719 -0.000004763 0.000024205 -0.000019024 -0.000020768 -0.000007082 0.000005852 0.000001312 -0.000024539 -0.000005063 -0.000004786 0.000011641 0.000002156 0.000013597 0.000009021 -0.000029695 -0.000023556 0.000027428 -0.000013551 0.000003675 -0.000017416 -0.000015702 0.000001304 0.000004282 -0.000008706 0.000001729 -0.000006016 -0.000002879 0.000021154 0.000007507 0.000014422 0.000001636 -0.000005397 0.000003818 -0.000006589 -0.000006571 0.000004605 0.000001622 -0.000008261 -0.000013347 0.000002620 0.000000062 -0.000004605 -0.000000518 -0.000003189 0.000000996 0.000006122 0.000000098 -0.000003326 -0.000005739 0.000021444 -0.000005730 0.000016143 0.000027545 0.000007486 0.000016794 158.09049999999996 AuxInfo=1/0/N:11,12,7,10,5,6,8,9,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000066315 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:11,12,7,10,5,6,8,9,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20357.inp" -scrdir="/scratch/" chk=000066315-Freq.chk nprocshared=8 mem=31GB #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 000066315 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000286 0.000062 0.103026 0.031057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.488729e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.9113454787 158 364 158 49 49 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,12,7,10,5,6,8,9,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.521239 0.000000 6.556804 6.428968 0.000000 3.730395 3.801307 3.739998 0.000000 2.386609 4.918678 4.470331 1.482762 0.000000 4.386366 2.474026 4.822157 1.479023 2.485351 0.000000 4.843218 4.464484 2.404739 1.482630 2.489219 2.487295 0.000000 1.480474 5.356878 5.549320 2.515206 1.542538 3.253257 3.755070 0.000000 5.555187 1.479619 5.177670 2.527339 3.784797 1.550332 3.231810 4.246929 0.000000 5.282785 5.533853 1.472547 2.492775 3.236904 3.732559 1.535084 4.161718 4.152445 0.000000 2.496755 6.063405 5.337843 3.140810 2.568097 4.143637 4.097087 1.535869 4.772589 3.930140 0.000000 5.441298 2.401673 5.833639 3.141916 4.153848 2.569116 4.092962 4.066601 1.528283 4.620107 4.270792 0.000000 2.464581 5.014975 5.182409 2.165541 1.113859 2.644026 3.078078 2.161332 4.142270 4.106639 3.494085 4.705841 0.000000 2.684707 5.843319 3.986213 2.122178 1.105728 3.392249 2.517270 2.158227 4.628126 2.905129 2.724918 5.012150 1.781590 0.000000 5.017774 2.629074 4.954809 2.158959 3.032473 1.121542 2.663519 4.081307 2.184510 4.128999 5.091353 3.509003 2.870036 3.807391 0.000000 3.859810 2.738571 5.768813 2.118042 2.526846 1.105733 3.403885 2.900776 2.160427 4.577575 4.031398 2.730866 2.458052 3.599195 1.784557 0.000000 5.767455 3.933881 2.625690 2.122520 3.397474 2.520426 1.104824 4.607770 2.866436 2.149525 4.970035 3.969176 3.851776 3.587604 2.476685 3.597830 0.000000 4.932908 5.164820 2.582547 2.168689 2.653038 3.077104 1.114102 4.125413 4.092350 2.166970 4.645635 5.072464 2.945503 2.428591 2.932934 3.876234 1.781000 0.000000 2.126928 4.674350 6.142166 2.705164 2.174176 2.934861 4.141264 1.112247 3.736601 4.719380 2.174223 3.392053 2.563950 3.073819 3.855675 2.316765 4.793638 4.644704 0.000000 6.195248 2.128637 4.473259 2.735097 4.180127 2.182956 2.911755 4.832178 1.112908 3.657844 5.152139 2.172359 4.654011 4.822761 2.577671 3.078947 2.272433 3.841250 4.517362 0.000000 4.665045 6.225563 2.138961 2.745766 2.967587 4.179070 2.184782 3.711263 4.802988 1.111076 3.310257 5.080311 3.910828 2.359463 4.670355 4.829184 3.080494 2.548911 4.475505 4.500607 0.000000 5.618903 5.248761 2.145668 2.749149 3.703136 3.805018 2.171505 4.327956 3.827678 1.110054 3.869635 4.032333 4.667041 3.593990 4.387292 4.641197 2.470420 3.085220 4.712540 3.259358 1.802550 0.000000 3.440722 5.516477 4.723194 2.792584 2.780164 3.798085 3.613755 2.172167 4.138178 3.289129 1.104586 3.574556 3.831782 2.989909 4.800062 3.914105 4.351729 4.373843 2.543975 4.366635 2.883983 2.982673 0.000000 2.708084 6.928239 5.123020 3.611116 2.860059 4.832808 4.262368 2.181356 5.582654 3.861102 1.105916 5.229932 3.772619 2.569129 5.664829 4.828495 5.250641 4.637375 3.094416 5.830325 2.988183 3.985754 1.797461 0.000000 2.841819 6.579329 6.361870 4.098837 3.532050 4.905941 5.147148 2.198994 5.381742 4.952139 1.106926 4.608762 4.339148 3.773258 5.914489 4.630403 5.959930 5.735126 2.495102 5.856132 4.342557 4.756496 1.790280 1.794598 0.000000 4.922906 3.372397 5.272357 2.797424 3.697698 2.784953 3.732397 3.476935 2.165374 3.959420 3.365435 1.103531 4.463768 4.415996 3.843886 3.010107 3.837716 4.758060 3.007186 2.540839 4.276111 3.303120 2.553924 4.286815 3.725372 0.000000 5.172740 2.606652 6.717013 3.592946 4.301277 2.849880 4.782795 3.956584 2.169367 5.429083 4.353998 1.105143 4.696152 5.278010 3.780482 2.561767 4.770214 5.658468 3.049660 3.088457 5.752986 4.940168 3.892178 5.404801 4.516748 1.799852 0.000000 6.498950 2.677170 6.326991 4.106723 5.209743 3.523781 4.854312 5.110373 2.177025 5.233614 5.143412 1.103261 5.789038 6.012365 4.341202 3.764562 4.562337 5.884453 4.438212 2.483652 5.790913 4.486043 4.340754 6.085801 5.393116 1.799941 1.788799 0.000000 0.990404 7.077518 7.292119 4.500763 3.263983 5.109521 5.665007 2.029885 6.130601 5.972027 2.618186 5.790614 3.425076 3.546642 5.833465 4.502816 6.577795 5.841910 2.452221 6.815452 5.300299 6.191701 3.660331 2.863223 2.560093 5.230216 5.420765 6.794878 0.000000 6.854017 0.992021 6.373563 3.979000 5.095072 2.625122 4.425546 5.771121 2.031110 5.643091 6.592068 3.275974 5.051271 5.959996 2.342802 3.018742 3.779382 4.962103 5.193495 2.408364 6.396230 5.510195 6.083081 7.370705 7.212152 4.144600 3.524377 3.588430 7.506744 0.000000 7.053469 7.206950 0.989419 4.495151 5.140321 5.648619 3.281899 6.060428 5.907283 2.030849 5.615175 6.392229 5.939299 4.566810 5.875556 6.563486 3.536575 3.504015 6.705035 5.175022 2.412343 2.431355 4.972507 5.290155 6.575400 5.726668 7.303177 6.810983 7.712291 7.220650 0.000000 C8H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,12,7,10,5,6,8,9,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7228137 0.6337088 0.4065988 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= 6105 NPrTT= 30199 LenC2= 5765 LenP2D= 19364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.54D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -595.565466624494 -595.626729304173 -0.061262679679 -595.849881536027 -0.223152231854 -595.861764984128 -0.011883448101 -595.865887441839 -0.004122457710 -595.866006615474 -0.000119173635 -595.866011226602 -0.000004611128 -595.866087291983 -0.000076065382 -595.866087512925 -0.000000220942 -595.866087521411 -0.000000008485 -595.866087553280 -0.000000031869 -595.866087554983 -0.000000001703 -595.866087555047 -0.000000000064 -595.866087555047 0.000000000000 -595.866087555 14 5.929628169227e+02 -2.958751870620e+03 9.870116206639e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001385. IVT= 95984 IEndB= 95984 NGot= 4160749568 MDV= 4081757944 LenX= 4081757944 LenY= 4081732539 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914390. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.56D-15 1.04D-09 XBig12= 9.14D+01 1.73D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.56D-15 1.04D-09 XBig12= 6.64D+00 4.05D-01. 93 vectors produced by pass 2 Test12= 5.56D-15 1.04D-09 XBig12= 1.47D-02 1.27D-02. 93 vectors produced by pass 3 Test12= 5.56D-15 1.04D-09 XBig12= 3.35D-06 1.60D-04. 40 vectors produced by pass 4 Test12= 5.56D-15 1.04D-09 XBig12= 1.39D-10 1.76D-06. 3 vectors produced by pass 5 Test12= 5.56D-15 1.04D-09 XBig12= 5.53D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 415 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.439 -0.854 109.706 4.316 -0.647 97.624 164.940 -0.487 164.569 4.477 -0.777 154.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT963.300S 2017-05-30T23:55:57.000+02:00 -18.76095 -18.75620 -18.75418 -13.99458 -9.94936 -9.94710 -9.94341 -9.92206 -9.92096 -9.91805 -9.88802 -9.87692 -0.92600 -0.92279 -0.92063 -0.84063 -0.70244 -0.69510 -0.66410 -0.62726 -0.59239 -0.54905 -0.53066 -0.50445 -0.46888 -0.45790 -0.44737 -0.42761 -0.41854 -0.40827 -0.39471 -0.38281 -0.37936 -0.35654 -0.34734 -0.33782 -0.32921 -0.32246 -0.31484 -0.31243 -0.31077 -0.30324 -0.28066 -0.27358 -0.27158 -0.22014 -0.21736 -0.21559 -0.16675 0.02903 0.03948 0.04389 0.07605 0.07994 0.08606 0.09924 0.10809 0.11049 0.11600 0.12568 0.12931 0.13102 0.14115 0.14737 0.15607 0.16775 0.17703 0.17871 0.18082 0.19092 0.19400 0.19971 0.21253 0.21631 0.22155 0.22999 0.23438 0.24419 0.24872 0.27205 0.28740 0.29834 0.30653 0.31703 0.32340 0.33601 0.35022 0.35645 0.35904 0.37905 0.39682 0.40526 0.41948 0.42273 0.43328 0.44170 0.46302 0.47739 0.48261 0.50202 0.51239 0.54564 0.55287 0.63702 0.65141 0.65481 0.69018 0.74239 0.76614 0.77778 0.79695 0.80385 0.82894 0.84781 0.86622 0.88651 0.89565 0.89911 0.92058 0.94073 0.94700 0.97790 0.98833 1.00607 1.02620 1.03558 1.06157 1.07212 1.08158 1.10143 1.11319 1.11922 1.14051 1.15849 1.18267 1.20542 1.23060 1.24705 1.30883 1.32643 1.37336 1.40259 1.51991 1.64580 1.67309 1.69875 22.47374 22.49212 22.50464 22.58864 22.63151 22.63840 22.64456 22.65708 31.53759 41.47940 41.50019 41.50723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.456984 -0.449043 -0.455696 -0.130379 -0.380707 -0.401607 -0.355461 -0.041108 -0.023523 -0.322137 -0.705197 -0.685590 0.230625 0.211528 0.189021 0.222564 0.220848 0.222189 0.191735 0.186236 0.193895 0.197270 0.235836 0.220275 0.206566 0.217447 0.216896 0.229573 0.339314 0.328907 0.346709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.117671 -0.120136 -0.108986 -0.130379 0.061447 0.009979 0.087575 0.150627 0.162713 0.069027 -0.042520 -0.021674 0.00000 5.67083146e-01 2.80592635e-01 6.79989246e-01 1.12438868e+02 -8.54317824e-01 1.09706278e+02 4.31647270e+00 -6.46829353e-01 9.76242951e+01 -15.2071 -6.9084 0.0007 0.0008 0.0008 10.7281 32.1859 41.1665 50.0500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6384 40.8212 50.0284 56.9029 64.2556 81.6662 176.2266 179.7472 205.9319 212.1525 235.2069 257.4665 282.7891 292.0216 311.3835 318.9942 326.9255 358.4840 397.5862 425.2933 429.2521 452.9988 529.3104 536.5348 811.8320 821.8233 832.3417 849.5985 896.6047 897.6358 924.1538 931.2255 975.9173 1010.0190 1042.1250 1057.2684 1062.3148 1073.1561 1076.0983 1091.4269 1112.4851 1158.8827 1181.0463 1205.5367 1213.7904 1235.9502 1247.1716 1267.2301 1277.9319 1291.6744 1304.7994 1317.7611 1346.6140 1347.9328 1365.6577 1370.9628 1376.2575 1390.9465 1398.3957 1412.6618 1458.6755 1461.2774 1464.0277 1467.2248 1474.6575 1475.9339 1476.6492 1485.5905 2838.8409 2919.4024 2925.5635 2941.8589 2945.1818 2946.6130 2973.6039 2992.0262 2999.6469 3036.7799 3043.8315 3054.3984 3067.2106 3085.5532 3092.1167 3103.9636 3540.3548 3566.1510 3578.2894 2.9045 3.6777 3.1755 4.3496 3.8797 2.7015 1.8531 2.6559 1.2957 3.2286 1.1497 1.0784 1.0769 3.4080 1.2999 3.3948 2.5920 2.7129 2.2389 2.3818 2.9891 2.0861 3.8453 3.6110 1.1689 2.5467 2.6631 3.7948 1.9161 1.7049 1.6387 1.8261 6.6696 2.2053 1.8696 2.0270 2.0450 2.1690 1.7123 1.8790 1.7338 1.5102 1.8962 1.3213 1.2986 1.2963 1.4259 1.3285 1.2518 1.2402 1.2630 1.3164 1.3727 1.3424 1.3367 1.2655 1.3201 1.5763 1.5374 1.4663 1.0846 1.0498 1.0627 1.0668 1.0719 1.0777 1.0592 1.0827 1.0711 1.0686 1.0687 1.0836 1.0578 1.0814 1.0360 1.0357 1.1046 1.0888 1.0926 1.0948 1.0991 1.0988 1.0993 1.0998 1.0657 1.0662 1.0666 0.0017 0.0036 0.0047 0.0083 0.0094 0.0106 0.0339 0.0506 0.0324 0.0856 0.0375 0.0421 0.0507 0.1712 0.0743 0.2035 0.1632 0.2054 0.2085 0.2538 0.3245 0.2522 0.6348 0.6125 0.4539 1.0134 1.0870 1.6139 0.9075 0.8094 0.8246 0.9330 3.7426 1.3255 1.1963 1.3350 1.3597 1.4718 1.1682 1.3188 1.2642 1.1950 1.5584 1.1314 1.1272 1.1667 1.3067 1.2570 1.2045 1.2191 1.2669 1.3468 1.4666 1.4370 1.4688 1.4014 1.4732 1.7968 1.7713 1.7241 1.3597 1.3207 1.3420 1.3531 1.3734 1.3831 1.3608 1.4079 5.0860 5.3662 5.3890 5.5255 5.4060 5.5323 5.3974 5.4626 5.8559 5.9158 5.9643 6.0180 6.0922 6.1635 6.1926 6.2432 7.8701 7.9889 8.0467 0.8654 0.0427 1.5279 1.1682 4.1649 9.2362 1.3098 1.6035 8.4839 8.8124 2.3768 132.7014 141.3696 29.6249 91.2006 12.7932 63.5812 3.8362 3.7806 0.1597 22.2398 5.6808 5.9222 10.9142 4.6701 5.3383 3.6956 23.3796 22.6213 16.1838 11.8514 13.2387 102.1313 37.0220 83.8299 88.7010 32.5282 66.3806 8.1643 9.2725 11.6625 2.3874 13.4197 34.7398 15.8628 44.1139 19.7256 7.1059 11.1804 5.9403 3.0715 5.0370 6.5162 2.5208 8.0464 2.5348 35.5948 8.3559 22.9048 1.6917 2.6070 10.6393 2.1053 4.3946 10.4970 14.0150 14.6549 6.4315 115.1935 23.3310 97.3481 44.3363 84.1043 63.5557 22.9912 17.0773 45.7808 8.8321 35.0913 55.4902 44.5647 34.6694 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