Gaussian 09 GINC-KIMIK2123 CBGUSER 000092466 EM64L-G09RevD.01 19-Jun-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 126.0917 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10519.inp" -scrdir="/scratch/" chk=000092466.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 000092466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 5 21 3 16 17 4 5 11 6 7 12 13 8 14 9 15 10 18 10 19 20 1.4242 0.9724 1.4757 1.0197 1.0195 1.4916 1.5447 1.0984 1.3948 1.3949 1.096 1.0955 1.3948 1.0869 1.3949 1.0864 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 16 2 2 2 4 4 5 3 3 6 1 1 1 3 3 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 21 16 17 17 4 5 11 5 11 11 6 7 7 3 12 13 12 13 13 8 14 14 9 15 15 10 18 18 10 19 19 9 20 20 107.0053 109.3388 109.4586 106.039 112.0646 108.5571 106.7815 113.0392 108.1618 107.9709 120.009 119.9961 119.9949 109.039 108.329 108.075 111.4458 110.9628 108.8934 120.0107 120.83 119.1593 120.0023 121.878 118.1099 119.9927 120.0166 119.9907 119.995 120.026 119.9784 120.0045 119.9998 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 16 16 16 17 17 17 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 14 14 4 4 15 15 6 6 18 18 7 7 19 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 12 13 4 5 11 4 5 11 6 7 6 7 6 7 1 12 13 1 12 13 1 12 13 8 14 8 14 9 15 9 15 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 20 179.9941 -58.5547 59.2811 -63.3148 171.1274 54.9489 -179.0713 55.371 -60.8075 146.92 -33.0609 -90.0179 90.0012 29.4785 -150.5025 -174.7686 65.6951 -55.842 60.2459 -59.2904 179.1726 -59.3603 -178.8966 59.5664 -179.9789 -0.0236 0.0021 179.9573 179.9843 -1.1753 0.0034 178.8438 -0.0094 -179.9973 -179.9654 0.0467 -0.0015 179.7277 -178.8852 0.8441 0.0113 -179.9272 179.9992 0.0607 -0.0058 179.9327 -179.7352 0.2033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3290 LenP2D= 11894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 9.69D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00322 0.00347 0.00656 0.01667 0.02151 0.02157 0.02157 0.02157 0.02159 0.02165 0.02168 0.02207 0.02561 0.05264 0.05517 0.05675 0.05983 0.06424 0.11566 0.13585 0.15798 0.15974 0.15999 0.16000 0.16016 0.16107 0.16609 0.16921 0.17809 0.19033 0.22004 0.22016 0.22040 0.23595 0.24926 0.28422 0.32089 0.34013 0.34198 0.34356 0.35024 0.35152 0.35263 0.35271 0.35276 0.35423 0.42233 0.42560 0.43688 0.44077 0.44468 0.46186 0.46483 0.46680 0.48718 0.52779 RFO step: Lambda=-3.46104068D-08. 1 2 3 0.00332689 0.00000449 0.00000000 0.00000292 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.77737 1.86733 2.79334 1.93588 1.93657 2.88993 2.92688 2.10903 2.67743 2.68063 2.09383 2.10211 2.67055 2.07057 2.67065 2.07044 2.67337 2.07140 2.67317 2.07195 2.07146 1.91718 1.98563 1.99136 1.95889 1.93460 1.87970 1.98082 1.93853 1.88510 1.84368 2.09472 2.11092 2.07694 1.86729 1.96212 1.91852 1.90792 1.90781 1.89951 2.10454 2.08023 2.09830 2.10275 2.07006 2.11038 2.09733 2.09170 2.09416 2.09841 2.09175 2.09303 2.08638 2.09828 2.09852 -2.75076 -0.65613 1.46269 -0.88192 -3.00578 1.24300 3.12297 0.99910 -1.03529 2.64999 -0.52927 -1.54421 1.55972 0.46989 -2.70936 -2.87806 1.27610 -0.80138 1.28370 -0.84532 -2.92280 -0.75594 -2.88496 1.32075 3.10627 -0.01949 0.00161 -3.12415 -3.11055 0.03335 -0.00624 3.13766 0.00383 -3.13956 3.12943 -0.01396 0.00546 -3.13654 -3.13850 0.00268 -0.00465 3.13559 3.13875 -0.00420 0.00003 -3.14021 -3.14115 0.00180 0.00006 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00003 -0.00028 -0.00001 -0.00002 0.00017 0.00012 0.00000 0.00005 0.00007 -0.00008 -0.00011 0.00001 -0.00005 -0.00007 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 -0.00009 0.00035 0.00018 -0.00011 -0.00026 0.00001 -0.00021 -0.00023 0.00015 0.00008 0.00005 -0.00009 -0.00033 0.00018 0.00006 0.00013 -0.00010 -0.00006 0.00016 -0.00004 -0.00034 0.00038 0.00002 0.00006 -0.00008 -0.00001 0.00012 -0.00011 0.00005 0.00000 -0.00005 0.00400 0.00420 0.00408 -0.00077 -0.00078 -0.00057 -0.00073 -0.00074 -0.00054 0.00310 0.00295 0.00338 0.00324 0.00300 0.00285 0.00105 0.00102 0.00072 0.00066 0.00063 0.00033 0.00090 0.00087 0.00057 -0.00019 -0.00037 -0.00005 -0.00023 0.00019 -0.00026 0.00004 -0.00041 0.00003 -0.00005 0.00021 0.00013 -0.00001 -0.00005 0.00045 0.00041 0.00000 -0.00001 0.00008 0.00007 0.00000 0.00000 0.00004 0.00004 0.00002 0.00001 0.00008 0.00002 -0.00002 -0.00013 0.00000 0.00003 0.00002 -0.00007 0.00001 0.00002 -0.00004 -0.00001 0.00005 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00016 -0.00003 -0.00002 -0.00006 0.00004 0.00007 0.00004 -0.00011 0.00003 -0.00007 0.00008 0.00000 0.00017 -0.00003 0.00005 -0.00010 -0.00006 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00025 -0.00026 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00006 -0.00066 -0.00069 -0.00080 -0.00076 -0.00079 -0.00090 0.00142 0.00158 0.00145 0.00161 0.00144 0.00161 -0.00015 -0.00016 -0.00003 -0.00012 -0.00013 0.00000 -0.00002 -0.00003 0.00010 0.00014 0.00014 -0.00002 -0.00002 -0.00020 -0.00024 -0.00004 -0.00008 0.00004 0.00007 0.00004 0.00007 0.00008 0.00010 0.00012 0.00014 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 -0.00002 -0.00008 -0.00004 0.00030 -0.00003 -0.00020 0.00001 -0.00004 0.00004 0.00011 0.00003 0.00007 0.00000 -0.00007 -0.00010 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00020 0.00002 -0.00010 0.00028 0.00022 -0.00003 -0.00022 -0.00011 -0.00018 -0.00030 0.00023 0.00007 0.00022 -0.00011 -0.00028 0.00008 -0.00001 0.00011 -0.00009 -0.00002 0.00011 -0.00004 -0.00009 0.00012 0.00003 0.00001 -0.00004 -0.00001 0.00007 -0.00006 0.00003 0.00002 -0.00004 0.00399 0.00416 0.00403 -0.00142 -0.00147 -0.00137 -0.00149 -0.00153 -0.00144 0.00451 0.00453 0.00483 0.00485 0.00444 0.00446 0.00090 0.00086 0.00069 0.00054 0.00050 0.00033 0.00088 0.00084 0.00067 -0.00004 -0.00022 -0.00007 -0.00025 -0.00001 -0.00050 0.00000 -0.00049 0.00007 0.00002 0.00025 0.00020 0.00007 0.00005 0.00057 0.00054 0.00000 -0.00004 0.00005 0.00001 -0.00007 -0.00002 -0.00004 0.00000 2.77767 1.86730 2.79314 1.93589 1.93654 2.88997 2.92699 2.10906 2.67751 2.68063 2.09376 2.10201 2.67052 2.07051 2.67063 2.07043 2.67337 2.07140 2.67316 2.07195 2.07146 1.91721 1.98583 1.99138 1.95879 1.93488 1.87993 1.98078 1.93832 1.88499 1.84350 2.09442 2.11115 2.07701 1.86751 1.96201 1.91824 1.90800 1.90780 1.89962 2.10445 2.08021 2.09842 2.10272 2.06997 2.11050 2.09735 2.09171 2.09412 2.09840 2.09182 2.09297 2.08641 2.09830 2.09848 -2.74677 -0.65197 1.46672 -0.88334 -3.00725 1.24163 3.12149 0.99757 -1.03673 2.65450 -0.52474 -1.53938 1.56457 0.47433 -2.70490 -2.87716 1.27696 -0.80069 1.28424 -0.84482 -2.92247 -0.75505 -2.88412 1.32142 3.10623 -0.01972 0.00154 -3.12440 -3.11057 0.03285 -0.00625 3.13717 0.00390 -3.13954 3.12968 -0.01376 0.00553 -3.13650 -3.13793 0.00322 -0.00465 3.13555 3.13880 -0.00419 -0.00004 -3.14023 -3.14119 0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.009863 0.003328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.848894e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 5 21 3 16 17 4 5 11 6 7 12 13 8 14 9 15 10 18 10 19 20 1.4697 0.9881 1.4782 1.0244 1.0248 1.5293 1.5488 1.1161 1.4168 1.4185 1.108 1.1124 1.4132 1.0957 1.4132 1.0956 1.4147 1.0961 1.4146 1.0964 1.0962 -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 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 5 3 3 16 2 2 2 4 4 5 3 3 6 1 1 1 3 3 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 21 16 17 17 4 5 11 5 11 11 6 7 7 3 12 13 12 13 13 8 14 14 9 15 15 10 18 18 10 19 19 9 20 20 109.8463 113.768 114.0967 112.2364 110.8446 107.6991 113.4924 111.0698 108.0081 105.6348 120.0186 120.9469 118.9999 106.988 112.421 109.9232 109.3158 109.3093 108.8339 120.5812 119.1885 120.224 120.4788 118.6054 120.9156 120.1679 119.8454 119.9867 120.2298 119.8483 119.9218 119.541 120.2227 120.2363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 16 16 16 17 17 17 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 14 14 4 4 15 15 6 6 18 18 7 7 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 12 13 4 5 11 4 5 11 6 7 6 7 6 7 1 12 13 1 12 13 1 12 13 8 14 8 14 9 15 9 15 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 -157.6068 -37.5936 83.8061 -50.53 -172.2187 71.2188 178.9332 57.2445 -59.3179 151.8331 -30.3247 -88.4768 89.3653 26.9229 -155.2349 -164.9009 73.1153 -45.9156 73.5505 -48.4333 -167.4642 -43.312 -165.2958 75.6734 177.9763 -1.1168 0.0922 -179.0008 -178.2215 1.9111 -0.3577 179.7749 0.2196 -179.8835 179.3033 -0.7999 0.3129 -179.7108 -179.8228 0.1536 -0.2664 179.6561 179.8369 -0.2406 0.0017 -179.9207 -179.9745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696756 0.000000 2.418640 1.475711 0.000000 2.930268 2.460975 1.491615 0.000000 1.424177 2.452529 1.544740 2.532716 0.000000 3.167102 3.691136 2.500279 1.394787 3.359413 0.000000 3.959264 2.843642 2.500196 1.394879 3.359160 2.415859 0.000000 4.308554 4.819041 3.782087 2.416011 4.585433 1.394833 2.789759 0.000000 4.920227 4.205297 3.782004 2.416007 4.585193 2.789639 1.394854 2.416049 0.000000 5.064743 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0.19742 0.25716 -0.10508 -0.13677 -0.03290 0.09934 -0.04195 -0.02661 -0.00883 0.00284 -0.02697 0.02628 -0.00382 -0.00109 -0.00479 -0.03457 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85954 0.94251 0.90324 1.24742 1.00586 1.21158 0.45503 0.25575 0.42300 1.15942 0.83095 0.84210 0.82506 0.95970 0.96962 1.12631 0.16972 0.25030 0.45605 1.17429 0.81402 0.73067 0.62359 0.89875 0.80761 0.91661 0.11901 0.00121 0.16952 1.17434 0.81392 0.75994 0.35154 0.90193 0.89516 0.82085 -0.16849 -0.07812 0.05552 1.17438 0.81418 0.74971 0.59210 0.92909 0.73128 0.94424 0.17427 0.05044 0.19760 1.17436 0.81401 0.75466 0.53116 0.92541 0.88967 0.81801 0.08790 0.16857 0.24520 1.17434 0.81400 0.75175 0.53468 0.92503 0.90343 0.80852 0.05496 0.22891 0.21030 1.17438 0.81411 0.75545 0.50501 0.92285 0.89234 0.81190 0.02620 0.15785 0.18018 1.17438 0.81411 0.75491 0.50757 0.92569 0.88725 0.81336 0.02366 0.11517 0.21614 1.17438 0.81413 0.75566 0.51466 0.93630 0.87922 0.80979 0.15334 0.04753 0.16307 0.52278 0.26376 0.52007 0.26055 0.52463 0.29357 0.51964 0.23268 0.51639 0.20150 0.50889 0.22418 0.51165 0.23280 0.52132 0.25156 0.52159 0.25172 0.52128 0.25010 0.49928 0.15001 2.1472 -0.1052 0.2404 2.1631 -47.0484 -60.2425 -56.0824 0.2878 -0.1264 -2.4181 7.4094 -5.7847 -1.6247 0.2878 -0.1264 -2.4181 11.2863 7.9360 -1.1157 -4.9719 8.1218 -10.8682 10.3055 0.9825 1.9902 -20.7071 -1135.6117 -495.1919 -213.5274 10.0307 -7.9471 21.2811 -20.3599 -7.8967 -13.9610 -270.8377 -233.9507 -90.3124 -30.5891 -6.8380 13.1409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697865 0.000000 2.426758 1.478171 0.000000 3.044192 2.476381 1.529285 0.000000 1.469721 2.444577 1.548838 2.537847 0.000000 3.238528 3.747206 2.552276 1.416837 3.363208 0.000000 4.151198 2.870860 2.565555 1.418529 3.384883 2.443034 0.000000 4.426602 4.896200 3.855997 2.458026 4.594942 1.413194 2.823632 0.000000 5.134483 4.261369 3.864433 2.458285 4.612324 2.822341 1.413247 2.444533 0.000000 5.253598 5.107220 4.373794 2.844960 5.114716 2.451086 2.451803 1.414687 1.414582 0.000000 2.475147 2.178488 1.116052 2.153968 2.139205 2.642381 3.425104 4.040517 4.590195 4.839835 0.000000 2.151741 2.795174 2.182174 2.688226 1.108008 3.639552 3.093812 4.643415 4.231383 4.894104 3.055103 0.000000 2.124077 2.574170 2.185343 3.485222 1.112387 4.372745 4.265898 5.657415 5.576438 6.170238 2.572140 1.805790 0.000000 2.922898 4.088913 2.741113 2.173056 3.415820 1.095698 3.433852 2.180958 3.917970 3.444887 2.407406 3.955575 4.322737 0.000000 4.525479 2.520610 2.752079 2.168142 3.448767 3.429519 1.095631 3.919166 2.188317 3.449969 3.759251 3.021256 4.122523 4.329071 0.000000 4.509566 1.024426 2.110699 2.673643 3.372847 3.864096 2.879729 4.877343 4.138257 4.992755 2.601025 3.692209 3.577604 4.287609 2.552526 0.000000 3.934487 1.024790 2.114738 3.398304 2.676460 4.588445 3.873848 5.820453 5.274172 6.109238 2.535356 3.158962 2.357776 4.764007 3.445422 1.701237 0.000000 4.976383 5.861411 4.728375 3.448339 5.396454 2.177255 3.919758 1.096136 3.439238 2.180118 4.730361 5.520896 6.451244 2.510291 5.015266 5.838622 6.743272 0.000000 6.067763 4.901587 4.741519 3.449370 5.424281 3.918764 2.177576 3.439093 1.096429 2.179570 5.551548 4.898564 6.326143 5.014388 2.521879 4.716211 5.891004 4.346854 0.000000 6.244943 6.171454 5.469941 3.941125 6.171718 3.445103 3.445711 2.182681 2.182732 1.096170 5.914232 5.893501 7.238283 4.351951 4.358693 6.007220 7.181205 2.514309 2.513499 0.000000 0.988148 4.445503 3.271271 3.750338 2.030425 3.911123 4.681436 4.930100 5.564138 5.675433 3.450332 2.316772 2.553198 3.661633 5.014792 5.313823 4.647690 5.429666 6.429285 6.598858 0.000000 2.2027497 0.9358613 0.7534484 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3289 LenP2D= 11860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.06D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.609172108134 -440.663430923627 -0.054258815492 -440.804288496296 -0.140857572670 -440.808871702207 -0.004583205910 -440.811190463748 -0.002318761541 -440.811415096519 -0.000224632772 -440.811426484339 -0.000011387819 -440.811428945850 -0.000002461511 -440.811481260989 -0.000052315139 -440.811481314733 -0.000000053744 -440.811481320521 -0.000000005788 -440.811481329777 -0.000000009255 -440.811481331186 -0.000000001409 -440.811481331208 -0.000000000022 -440.811481331215 -0.000000000007 -440.811481331 15 4.392087759024e+02 -2.055647720340e+03 6.618399754210e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29210656. IVT= 64952 IEndB= 64952 NGot= 4160749568 MDV= 4132533361 LenX= 4132533361 LenY= 4132518036 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.44755751e-01 -4.13839596e-02 9.45734214e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013068823 0.023590609 0.011976856 0.002431045 -0.006869852 -0.003749323 0.017516990 0.001401684 0.003722775 0.007914392 -0.003958293 -0.000697443 -0.002721442 -0.013272556 0.000194632 -0.000736971 0.008442626 0.006785003 -0.003931914 -0.010128969 -0.010553706 -0.004598603 0.008915592 0.003739459 -0.005584231 -0.005274351 -0.005081536 -0.014019973 0.001358317 -0.002419278 0.002075626 0.016120037 0.004480998 -0.003031325 -0.013191310 -0.004635039 0.010679279 -0.009968604 0.005025553 0.005374267 0.002901820 0.002195078 0.007879557 -0.003334543 0.001840528 -0.009867134 -0.007405996 0.003089330 0.011878055 -0.002891128 -0.004094168 -0.003256949 0.005441824 0.002496422 -0.003525340 -0.004750788 -0.003653347 -0.007043037 0.000842618 -0.000952224 0.005636531 0.012031263 -0.009710571 0.023590609 0.007832670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.823244437261 -440.823278805596 -0.000034368335 -440.823278963499 -0.000000157903 -440.823279064886 -0.000000101388 -440.823279105118 -0.000000040231 -440.823279107085 -0.000000001968 -440.823279107312 -0.000000000227 -440.823279107339 -0.000000000026 -440.823279107343 -0.000000000004 -440.823279107 9 4.385587340981e+02 -2.041702744670e+03 6.552663078291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29209752. IVT= 64952 IEndB= 64952 NGot= 4160749568 MDV= 4132533361 LenX= 4132533361 LenY= 4132518036 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= 7503 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 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 -18.757879 -13.975798 -9.942182 -9.931309 -9.903055 -9.897248 -9.896970 -9.896719 -9.893050 -9.891964 -0.924344 -0.809333 -0.761559 -0.682618 -0.662769 -0.640200 -0.559958 -0.535823 -0.505965 -0.463961 -0.457896 -0.432711 -0.406990 -0.401940 -0.387079 -0.364092 -0.359429 -0.346772 -0.340442 -0.308947 -0.290059 -0.288087 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-0.01879 0.04171 0.04437 0.02873 -0.01916 -0.00290 0.01644 0.00125 -0.08991 -0.00190 0.00736 0.01645 -0.01413 -0.02021 -0.03067 0.92869 -0.62420 -0.25041 -0.04575 0.44073 -0.02645 -0.64305 0.41390 0.24610 0.56951 0.43294 -0.06660 -0.43462 -0.12155 -0.00368 0.02649 0.26122 0.15409 0.02440 0.11215 -0.13416 -0.04687 0.12616 0.23708 -0.20216 0.10884 -0.12638 0.11462 -0.19815 0.29875 0.04278 -0.09983 -0.03216 0.09933 -0.15929 0.18896 0.18539 0.12321 -0.33534 -0.08390 0.06193 0.17387 0.02316 0.06462 0.24153 0.09948 -0.04888 0.07011 0.08688 0.20632 0.05162 0.31235 -1.84631 -0.57490 0.54003 0.38500 0.13845 0.16747 -0.38899 0.06452 0.02539 -0.14212 -0.19196 0.12147 0.04619 0.01378 0.00169 0.21170 -0.27211 -0.09770 -0.14708 0.01440 0.07981 -0.02016 -0.02235 -0.00621 -0.00746 -0.02285 0.03245 0.00346 0.00585 -0.01163 -0.04084 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13235 0.85952 0.94417 0.91401 1.34382 0.97622 1.11703 0.53237 0.25947 0.38022 1.15929 0.83118 0.82603 0.80686 0.95673 0.94133 1.18198 0.18558 0.23427 0.53234 1.17436 0.81407 0.73013 0.62270 0.88096 0.80474 0.90766 0.09735 -0.00155 0.15684 1.17442 0.81396 0.75792 0.40025 0.88768 0.88752 0.80258 -0.14548 -0.09006 0.08138 1.17446 0.81417 0.74909 0.60458 0.93535 0.70196 0.92961 0.18707 0.05154 0.18448 1.17440 0.81404 0.75400 0.55157 0.91433 0.88940 0.80531 0.08197 0.17150 0.24737 1.17438 0.81405 0.75050 0.55383 0.91453 0.90216 0.79691 0.05970 0.22820 0.20835 1.17442 0.81415 0.75525 0.51986 0.91133 0.89213 0.80009 0.02978 0.14653 0.18789 1.17442 0.81415 0.75438 0.52305 0.91262 0.88679 0.80385 0.02902 0.10680 0.22180 1.17442 0.81418 0.75509 0.53113 0.92695 0.87541 0.79928 0.14940 0.03965 0.17840 0.51401 0.26610 0.51352 0.26761 0.51620 0.30037 0.51486 0.23713 0.51239 0.21045 0.50028 0.21758 0.50307 0.23012 0.51648 0.26147 0.51658 0.26254 0.51634 0.25944 0.48980 0.16046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C H H H H H H H H H H H -0.459176 -0.655597 -0.187246 0.429833 -0.332303 -0.403891 -0.402617 -0.231421 -0.226882 -0.243906 0.219892 0.218872 0.183434 0.248010 0.277155 0.282141 0.266814 0.222043 0.220882 0.224221 0.349740 0.00000 4.70959864e-01 -1.86032299e-01 -1.87711335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1971 -0.4728 -0.4771 1.3727 -51.6123 -57.6831 -57.2200 -2.1817 -0.6214 -3.4995 3.8928 -2.1779 -1.7149 -2.1817 -0.6214 -3.4995 -9.4548 2.7893 -6.6843 -6.3993 -2.7230 -11.7656 7.5332 3.4516 -1.5832 -20.7378 -1226.6122 -492.0904 -207.3978 -36.0787 -8.3580 4.8733 -33.4697 -21.8403 -16.0805 -291.5422 -247.6295 -93.3778 -28.3524 -13.4192 15.6870 0 -440.8232791 4.898E-9 1.845E-5 2.8942135,-1.619237,-1.2749766,-1.6220366,-0.461989,-2.601813 C01 [X(C8H11N1O1)] 0.4709599 -0.1860323 -0.1877113 @ -0.000005184 0.000053513 -0.000004841 -0.000003540 0.000048525 0.000026959 0.000003252 -0.000066368 -0.000021715 0.000006073 -0.000015746 -0.000029064 0.000005262 -0.000030827 0.000006494 0.000012218 0.000033667 -0.000006848 0.000036624 0.000000417 0.000054286 0.000006350 0.000001663 0.000002911 -0.000017055 -0.000006425 -0.000009982 -0.000007056 0.000003902 -0.000004796 -0.000000425 0.000000386 0.000016806 -0.000004456 -0.000001840 0.000001844 -0.000006113 -0.000007492 0.000004166 -0.000002573 -0.000005338 -0.000002048 -0.000020109 0.000000727 -0.000019603 0.000010127 -0.000010108 -0.000007967 -0.000019143 -0.000010116 -0.000009442 0.000003181 0.000005319 -0.000002359 -0.000003820 0.000001600 0.000005075 -0.000000182 0.000002925 -0.000000499 0.000006568 0.000001617 0.000000622 126.0917 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000092466 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16988.inp" -scrdir="/scratch/" chk=000092466-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 000092466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000018 0.011027 0.004670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.540480e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 507.0544666352 122 284 122 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697865 0.000000 2.426757 1.478171 0.000000 3.044191 2.476381 1.529285 0.000000 1.469721 2.444577 1.548838 2.537847 0.000000 3.238528 3.747205 2.552276 1.416837 3.363208 0.000000 4.151198 2.870859 2.565555 1.418528 3.384882 2.443033 0.000000 4.426602 4.896200 3.855997 2.458026 4.594942 1.413194 2.823631 0.000000 5.134482 4.261369 3.864433 2.458285 4.612323 2.822340 1.413247 2.444532 0.000000 5.253598 5.107220 4.373794 2.844960 5.114716 2.451086 2.451803 1.414687 1.414582 0.000000 2.475148 2.178487 1.116052 2.153969 2.139205 2.642382 3.425104 4.040517 4.590195 4.839835 0.000000 2.151740 2.795173 2.182174 2.688226 1.108008 3.639552 3.093812 4.643415 4.231383 4.894104 3.055103 0.000000 2.124077 2.574170 2.185342 3.485222 1.112388 4.372745 4.265898 5.657415 5.576438 6.170238 2.572140 1.805790 0.000000 2.922898 4.088912 2.741113 2.173056 3.415820 1.095698 3.433851 2.180958 3.917969 3.444888 2.407406 3.955574 4.322736 0.000000 4.525479 2.520609 2.752079 2.168143 3.448766 3.429519 1.095632 3.919167 2.188317 3.449970 3.759251 3.021256 4.122523 4.329071 0.000000 4.509566 1.024427 2.110699 2.673643 3.372847 3.864097 2.879729 4.877343 4.138257 4.992755 2.601025 3.692210 3.577604 4.287609 2.552525 0.000000 3.934487 1.024790 2.114738 3.398304 2.676459 4.588445 3.873848 5.820452 5.274171 6.109237 2.535355 3.158962 2.357776 4.764006 3.445422 1.701237 0.000000 4.976383 5.861411 4.728375 3.448339 5.396454 2.177254 3.919757 1.096136 3.439238 2.180118 4.730362 5.520896 6.451244 2.510291 5.015266 5.838622 6.743272 0.000000 6.067763 4.901587 4.741519 3.449370 5.424280 3.918763 2.177576 3.439093 1.096430 2.179569 5.551547 4.898564 6.326143 5.014388 2.521879 4.716211 5.891003 4.346854 0.000000 6.244943 6.171453 5.469941 3.941125 6.171718 3.445103 3.445711 2.182681 2.182731 1.096170 5.914232 5.893501 7.238283 4.351951 4.358693 6.007220 7.181205 2.514309 2.513498 0.000000 0.988148 4.445502 3.271271 3.750339 2.030426 3.911124 4.681436 4.930100 5.564138 5.675433 3.450332 2.316772 2.553199 3.661633 5.014792 5.313824 4.647690 5.429666 6.429285 6.598858 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2027504 0.9358614 0.7534486 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= 3403 NPrTT= 17263 LenC2= 3289 LenP2D= 11860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.06D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.637990743710 -440.686807785232 -0.048817041522 -440.815490900845 -0.128683115614 -440.820312107945 -0.004821207100 -440.823067733401 -0.002755625456 -440.823228626791 -0.000160893390 -440.823234514608 -0.000005887816 -440.823238106961 -0.000003592353 -440.823282262038 -0.000044155077 -440.823282364230 -0.000000102191 -440.823282365812 -0.000000001582 -440.823282393808 -0.000000027996 -440.823282397452 -0.000000003644 -440.823282397485 -0.000000000033 -440.823282397501 -0.000000000015 -440.823282398 15 4.385587100789e+02 -2.041702777816e+03 6.552663187040e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29209956. IVT= 65156 IEndB= 65156 NGot= 4160749568 MDV= 4132533157 LenX= 4132533157 LenY= 4132517832 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749232 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29207658. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.77D-15 1.52D-09 XBig12= 1.87D+02 6.61D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 3.93D+01 1.27D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 1.46D-01 5.94D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 2.28D-05 6.19D-04. 36 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 4.55D-09 6.82D-06. 3 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 1.67D-13 6.70D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 291 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.002 5.888 92.929 -5.626 12.315 64.519 200.529 12.515 175.701 -17.645 41.288 110.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT422.300S 2017-06-19T23:53:15.000+02:00 -18.75788 -13.97580 -9.94218 -9.93131 -9.90305 -9.89725 -9.89697 -9.89672 -9.89305 -9.89196 -0.92434 -0.80933 -0.76156 -0.68262 -0.66277 -0.64020 -0.55996 -0.53582 -0.50597 -0.46396 -0.45790 -0.43271 -0.40699 -0.40194 -0.38708 -0.36409 -0.35943 -0.34677 -0.34044 -0.30895 -0.29006 -0.28809 -0.27582 -0.22110 -0.21303 -0.21137 -0.17952 -0.02935 -0.02747 0.03773 0.07152 0.10009 0.10840 0.12240 0.12634 0.13535 0.14310 0.14644 0.15435 0.16348 0.17247 0.18387 0.19170 0.21122 0.21897 0.23796 0.24842 0.27994 0.28463 0.29280 0.29581 0.31504 0.34559 0.34894 0.36124 0.36410 0.37811 0.38020 0.39866 0.40151 0.40994 0.41939 0.42849 0.44344 0.46358 0.46942 0.47963 0.51523 0.53015 0.56026 0.56844 0.61484 0.62313 0.62944 0.63860 0.65535 0.68380 0.72915 0.75482 0.79459 0.85037 0.87077 0.90824 0.91843 0.92748 0.95239 0.96781 0.98770 1.01515 1.04321 1.05889 1.08005 1.11649 1.14375 1.15106 1.18782 1.25011 1.32168 1.33878 1.43056 1.49757 1.64862 22.31776 22.51592 22.56630 22.57589 22.64322 22.67714 22.69492 22.78902 31.48767 41.47862 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 O N C C C C C C C C H H H H H H H H H H H -0.459168 -0.655601 -0.187239 0.429829 -0.332333 -0.403883 -0.402615 -0.231420 -0.226878 -0.243907 0.219888 0.218878 0.183434 0.248005 0.277165 0.282144 0.266815 0.222043 0.220881 0.224221 0.349742 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.109426 -0.106642 0.032648 0.429829 0.069979 -0.155878 -0.125450 -0.009377 -0.005997 -0.019686 0.00000 4.64731136e-01 1.90852641e-01 1.98149525e-01 1.17001797e+02 5.88812670e+00 9.29285947e+01 -5.62580306e+00 1.23147185e+01 6.45186343e+01 -2.5622 -0.0008 0.0006 0.0007 7.6110 11.0754 42.8273 83.0943 106.3081 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 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