Gaussian 09 GINC-KIMIK2023 CBGUSER 000098018 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:8,5,7,9,4,6,3,2,1/CRV:4.2,6.3,7.1,8.1/rA:18OO1N1CCC3CCC2HHHHHHHHH/rB:;;;s4;s1s2s4;s1;s7;s3s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30098.inp" -scrdir="/scratch/" chk=000098018.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000098018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 7 7 7 8 8 8 6 7 6 9 5 6 9 10 11 12 13 8 14 15 16 17 18 1.3671 1.4313 1.2244 1.1605 1.525 1.5185 1.474 1.0968 1.0966 1.0953 1.0959 1.5139 1.0957 1.0956 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 9 4 4 4 11 11 12 1 1 2 1 1 1 8 8 14 7 7 7 16 16 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 6 9 10 9 10 10 11 12 13 12 13 13 2 4 4 8 14 15 14 15 15 16 17 18 17 18 18 115.5621 110.0021 110.2481 109.7628 110.9981 107.4211 108.3453 111.3443 111.5066 111.0654 107.4591 107.7039 107.5663 125.5052 109.408 125.0864 109.0097 109.4559 109.4703 109.7341 109.743 109.4135 110.968 110.5969 110.5968 108.8488 108.8497 106.8664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 3 3 9 9 4 4 2 2 -1 -2 180.0283 estimate D2E/DX2|estimate D2E/DX2 179.7685 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 7 7 6 6 6 6 6 6 9 9 9 10 10 10 5 5 9 9 10 10 1 1 1 14 14 14 15 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 2 4 8 14 15 11 12 13 11 12 13 11 12 13 1 2 1 2 1 2 16 17 18 16 17 18 16 17 18 0.0051 179.7653 -179.9994 -59.9689 59.9505 -57.7461 62.2677 -177.7719 64.9876 -174.9987 -55.0383 -175.7373 -55.7236 64.2369 -59.3862 120.3753 178.323 -1.9155 60.0433 -120.1953 179.9733 -59.1208 59.0664 60.1147 -178.9795 -60.7922 -60.1451 60.7607 178.948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2513 LenP2D= 9076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.45D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00287 0.00581 0.01082 0.02254 0.04277 0.04606 0.04918 0.05103 0.05611 0.05664 0.05709 0.05810 0.05832 0.05913 0.08023 0.09757 0.10910 0.13628 0.14683 0.15169 0.16009 0.16065 0.16142 0.16320 0.16504 0.20473 0.22854 0.23280 0.23483 0.25749 0.28458 0.29796 0.31962 0.33887 0.34014 0.34118 0.34170 0.34178 0.34246 0.34286 0.34432 0.34968 0.36156 0.38605 0.52449 0.90034 1.21373 RFO step: Lambda=-5.02288551D-09. 1 2 3 0.00199771 0.00000173 0.00000000 0.00000111 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.61607 2.83889 2.35864 2.25435 2.92528 2.92732 2.79404 2.09384 2.08122 2.08365 2.08345 2.87943 2.08795 2.08743 2.08845 2.08425 2.08474 2.03373 1.94408 1.95040 1.92403 1.91588 1.85995 1.86574 1.93086 1.91491 1.92501 1.88452 1.90403 1.90385 2.17681 1.91742 2.18888 1.86169 1.88376 1.88329 1.96994 1.96881 1.89252 1.91323 1.93545 1.93856 1.89154 1.89065 1.89320 3.14833 3.17437 0.04935 -3.10529 3.09158 -1.07012 0.97171 -1.04587 1.03152 3.12915 1.10416 -3.10164 -1.00401 -3.10684 -1.02945 1.06819 -2.95942 0.16901 1.15415 -2.00060 -0.86026 2.26817 -3.13595 -1.04808 1.05851 1.08138 -3.11393 -1.00734 -1.07133 1.01654 3.12314 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00008 -0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00001 0.00009 -0.00019 0.00012 0.00004 -0.00004 -0.00001 0.00001 0.00005 0.00003 -0.00004 0.00001 -0.00008 0.00008 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00016 0.00035 0.00036 0.00035 0.00097 0.00100 0.00095 0.00069 0.00072 0.00066 0.00081 0.00084 0.00078 0.00263 0.00281 0.00280 0.00297 0.00277 0.00295 -0.00003 -0.00004 -0.00003 -0.00007 -0.00008 -0.00007 -0.00003 -0.00004 -0.00003 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00010 0.00004 0.00002 -0.00020 -0.00021 -0.00020 0.00002 0.00000 0.00001 0.00007 0.00005 0.00006 0.00008 0.00006 0.00008 -0.00004 -0.00006 -0.00006 -0.00008 -0.00006 -0.00008 -0.00004 -0.00005 -0.00003 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00013 -0.00006 -0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00000 0.00010 -0.00014 0.00006 0.00005 -0.00008 -0.00002 0.00004 0.00006 0.00004 -0.00004 -0.00003 -0.00006 0.00009 0.00000 0.00004 0.00003 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00011 0.00002 0.00017 0.00015 0.00015 0.00015 0.00098 0.00100 0.00096 0.00075 0.00076 0.00073 0.00089 0.00090 0.00086 0.00259 0.00275 0.00274 0.00290 0.00271 0.00287 -0.00008 -0.00009 -0.00007 -0.00012 -0.00013 -0.00011 -0.00005 -0.00006 -0.00004 2.61620 2.83883 2.35859 2.25436 2.92530 2.92733 2.79403 2.09381 2.08122 2.08366 2.08344 2.87943 2.08795 2.08743 2.08845 2.08425 2.08474 2.03366 1.94401 1.95040 1.92413 1.91573 1.86001 1.86579 1.93078 1.91489 1.92505 1.88458 1.90408 1.90381 2.17678 1.91736 2.18897 1.86169 1.88380 1.88332 1.96993 1.96879 1.89249 1.91323 1.93544 1.93854 1.89154 1.89065 1.89323 3.14834 3.17448 0.04937 -3.10512 3.09173 -1.06997 0.97186 -1.04489 1.03251 3.13011 1.10491 -3.10088 -1.00328 -3.10595 -1.02855 1.06905 -2.95682 0.17177 1.15689 -1.99770 -0.85755 2.27104 -3.13603 -1.04817 1.05845 1.08126 -3.11406 -1.00744 -1.07138 1.01648 3.12310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.005413 0.001998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.019001e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 4 5 5 5 7 7 7 8 8 8 6 7 6 9 5 6 9 10 11 12 13 8 14 15 16 17 18 1.3844 1.5023 1.2481 1.193 1.548 1.5491 1.4785 1.108 1.1013 1.1026 1.1025 1.5237 1.1049 1.1046 1.1052 1.1029 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 5 6 6 9 4 4 4 11 11 12 1 1 2 1 1 1 8 8 14 7 7 7 16 16 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 6 9 10 9 10 10 11 12 13 12 13 13 2 4 4 8 14 15 14 15 15 16 17 18 17 18 18 116.5241 111.3876 111.7496 110.2387 109.7716 106.5671 106.899 110.6302 109.7162 110.2949 107.975 109.0932 109.0823 124.7219 109.86 125.4135 106.6668 107.9318 107.9044 112.8694 112.8045 108.4335 109.6201 110.893 111.0714 108.3772 108.3262 108.4725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 3 9 4 2 -1 180.3861 -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 7 7 6 6 6 6 6 6 9 9 9 10 10 10 5 5 9 9 10 10 1 1 1 14 14 14 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 2 4 8 14 15 11 12 13 11 12 13 11 12 13 1 2 1 2 1 2 16 17 18 16 17 18 16 17 2.8275 -177.9202 177.1347 -61.3135 55.6749 -59.924 59.1016 179.2871 63.2635 -177.7109 -57.5254 -178.0086 -58.983 61.2025 -169.562 9.6838 66.1281 -114.626 -49.2893 129.9566 -179.6768 -60.0506 60.6484 61.9587 -178.4152 -57.7162 -61.3825 58.2436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:8,5,7,9,4,6,3,2,1/CRV:4.2,6.3,7.1,8.1/rA:18OO1N1CCC3CCC2HHHHHHHHH/rB:;;;s4;s1s2s4;s1;s7;s3s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.304849 0.000000 4.749764 3.486448 0.000000 2.356763 2.437638 2.634435 0.000000 2.838332 3.469596 3.472161 1.525009 0.000000 1.367116 1.224362 3.480564 1.518457 2.493096 0.000000 1.431287 2.711817 5.836294 3.689600 4.166839 2.367743 0.000000 2.398372 4.201586 7.126976 4.738366 4.939677 3.663634 1.513931 0.000000 3.654858 2.776023 1.160479 1.473959 2.460503 2.466229 4.831413 6.049601 0.000000 2.589464 3.107928 3.155005 1.096819 2.158659 2.122730 3.943088 4.802528 2.096005 0.000000 3.189596 3.444419 3.616228 2.178447 1.096627 2.737621 4.305964 5.165050 2.772514 3.078740 0.000000 2.560062 3.898504 4.497800 2.179444 1.095276 2.775563 3.828901 4.288145 3.419894 2.489415 1.767186 0.000000 3.852297 4.388566 3.504149 2.174435 1.095932 3.455939 5.222066 5.925844 2.690289 2.537090 1.770482 1.767838 0.000000 2.072140 2.685853 5.942525 4.034019 4.351457 2.647002 1.095671 2.147713 5.020949 4.538905 4.208725 4.118760 5.446143 0.000000 2.072291 2.685837 5.921507 4.036766 4.835312 2.647071 1.095634 2.147798 5.008832 4.169888 5.045074 4.629061 5.852946 1.788556 0.000000 3.355809 4.830066 7.986036 5.712330 5.955858 4.507001 2.161645 1.093551 6.953040 5.813834 6.088441 5.335561 6.968887 2.496693 2.497002 0.000000 2.655785 4.628746 7.291871 4.832018 5.129621 3.950386 2.158164 1.095090 6.190897 4.644245 5.566597 4.420163 6.015847 3.062265 2.496233 1.780128 0.000000 2.655332 4.628564 7.308309 4.829348 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13230 0.85934 0.94698 0.88102 0.99461 1.20942 1.25358 0.12108 0.38939 0.45108 1.13251 0.85916 0.97889 0.84147 1.31444 1.06488 1.01116 0.43050 0.21107 0.34114 1.16039 0.82963 0.95148 0.72800 1.03809 0.86939 0.82767 0.16381 0.19641 0.20691 1.17421 0.81405 0.73045 0.60466 0.83348 0.89745 0.95349 0.06040 0.03742 0.12566 1.17420 0.81435 0.72641 0.69980 0.95486 0.86675 0.90810 0.22685 0.14460 0.17753 1.17454 0.81398 0.80541 0.20047 0.84816 0.86861 0.75732 0.05099 0.06859 0.16473 1.17432 0.81426 0.74964 0.57618 0.76122 0.88709 0.97426 0.00997 0.10196 0.18316 1.17418 0.81434 0.72666 0.67386 0.88804 0.91403 0.93706 0.14536 0.18656 0.22108 1.17459 0.81376 0.77847 0.32344 0.92084 0.82472 0.79353 0.13836 0.18645 0.21324 0.50722 0.21172 0.51099 0.25289 0.51020 0.23521 0.51180 0.24639 0.51737 0.25287 0.51714 0.25212 0.51108 0.26764 0.51242 0.25744 0.51251 0.25905 -4.9054 3.2271 0.6694 5.9098 -60.2582 -55.9933 -51.1037 7.7029 1.2318 -1.6485 -4.4731 -0.2082 4.6814 7.7029 1.2318 -1.6485 -66.6290 0.4828 2.5094 5.0310 6.2199 -0.6572 7.1407 -2.5474 2.7766 0.5620 -1748.3786 -355.7383 -95.6013 61.9195 7.2531 0.1362 -1.3254 3.9625 6.1048 -325.1586 -280.8674 -75.8037 2.5409 1.8794 -1.3973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,5,7,9,4,6,3,2,1/CRV:4.2,6.3,7.1,8.1/rA:18OO1N1CCC3CCC2HHHHHHHHH/rB:;;;s4;s1s2s4;s1;s7;s3s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.332958 0.000000 3.745596 4.428150 0.000000 2.402740 2.489626 2.671335 0.000000 3.760414 2.875657 3.538725 1.547991 0.000000 1.384367 1.248137 3.519601 1.549072 2.558289 0.000000 1.502275 2.785028 4.993670 3.808899 5.007950 2.455765 0.000000 2.427262 4.267978 5.544054 4.807065 6.185528 3.717196 1.523726 0.000000 2.917691 3.440475 1.192951 1.478544 2.505711 2.476943 4.291667 5.042901 0.000000 2.544215 3.201455 3.178771 1.108014 2.193320 2.146191 3.998311 4.772553 2.089549 0.000000 4.124627 2.780893 3.658482 2.193303 1.101336 2.812019 5.206565 6.489878 2.800800 3.108729 0.000000 4.002017 2.866722 4.557901 2.182588 1.102619 2.791931 5.109176 6.350602 3.449958 2.520145 1.782755 0.000000 4.575152 3.965438 3.589936 2.189920 1.102515 3.515568 5.928847 6.988806 2.751751 2.543141 1.795229 1.796153 0.000000 2.121251 2.750452 5.792925 4.152814 5.146678 2.728408 1.104894 2.202521 4.940968 4.265820 5.381995 5.009587 6.124405 0.000000 2.120692 2.707911 4.997380 4.106698 5.176745 2.687533 1.104619 2.201511 4.415682 4.556020 5.141468 5.374242 6.143283 1.792434 0.000000 3.399990 4.918388 6.535921 5.801220 7.112132 4.581558 2.161947 1.105162 6.061956 5.816012 7.341144 7.217215 7.972296 2.554534 2.549759 0.000000 2.676755 4.669286 5.042105 4.864222 6.325659 3.975915 2.176438 1.102938 4.768391 4.885466 6.588888 6.670365 7.040541 3.114682 2.548360 1.790654 0.000000 2.684544 4.699196 5.838756 4.911869 6.309410 4.010611 2.178879 1.103199 5.266562 4.625897 6.785510 6.388500 7.033022 2.549116 3.115795 1.790290 1.790134 0.000000 2.4504714 0.9867930 0.7677397 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2521 LenP2D= 9015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.12D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.427713458997 -438.494316725223 -0.066603266226 -438.546730032133 -0.052413306910 -438.219694555584 0.327035476549 -438.629970021483 -0.410275465898 -438.652870501420 -0.022900479937 -438.653585054490 -0.000714553071 -438.653639771966 -0.000054717476 -438.653650495942 -0.000010723976 -438.653651448680 -0.000000952738 -438.653686435874 -0.000034987194 -438.653686540730 -0.000000104857 -438.653686518647 0.000000022083 -438.653686545912 -0.000000027264 -438.653686547839 -0.000000001927 -438.653686547881 -0.000000000041 -438.653686547887 -0.000000000006 -438.653686547894 -0.000000000008 -438.653686548 18 4.371021097330e+02 -1.886464921501e+03 5.797404427035e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18328706. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92994973e+00 1.26963076e+00 2.63361851e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008051926 0.020362957 0.008467365 -0.001670945 -0.033555723 -0.012402335 0.062621711 -0.029260074 -0.007492628 0.008478641 -0.002619589 0.001801857 -0.000106835 0.016919193 -0.007659389 0.013502608 0.015958051 0.008614810 -0.029612217 -0.013590908 -0.005705060 0.002529285 0.008840864 0.003371891 -0.061828562 0.025953552 0.009455386 -0.000351291 0.002991287 0.006396776 0.001345745 -0.002087708 -0.004183511 -0.004512846 0.000087842 0.002522015 0.004359991 0.002117441 0.001202418 0.002528351 -0.005443667 -0.005236910 0.002439041 -0.007641708 0.000770941 -0.004533167 -0.003990706 -0.001546269 -0.001716916 0.000458053 0.006318201 -0.001524519 0.004500843 -0.004695556 0.062621711 0.015963968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -438.662934612692 -438.663220014328 -0.000285401637 -438.663218200143 0.000001814186 -438.663221097758 -0.000002897616 -438.663222294693 -0.000001196934 -438.663291772985 -0.000069478293 -438.663291794694 -0.000000021708 -438.663291803982 -0.000000009289 -438.663291845744 -0.000000041761 -438.663291851353 -0.000000005609 -438.663291851390 -0.000000000037 -438.663291851403 -0.000000000013 -438.663291851396 0.000000000007 -438.663291851 13 4.365302118689e+02 -1.873224876394e+03 5.735758804745e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18327676. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.824588 -18.783275 -14.021552 -10.052110 -9.976177 -9.971078 -9.957170 -9.913441 -9.905332 -1.029115 -0.952414 -0.844492 -0.762289 -0.714137 -0.630353 -0.588271 -0.533152 -0.496772 -0.477070 -0.443815 -0.423867 -0.392514 -0.381467 -0.376781 -0.363049 -0.352404 -0.347816 -0.330958 -0.320905 -0.306128 -0.302753 -0.296401 -0.274776 -0.247423 -0.070919 -0.018619 -0.014263 0.032909 0.067624 0.081854 0.097199 0.108303 0.124885 0.134786 0.153129 0.154734 0.155380 0.168231 0.172615 0.176948 0.185562 0.189302 0.221896 0.240887 0.255900 0.259103 0.263574 0.275260 0.282139 0.290490 0.325574 0.338163 0.343653 0.364469 0.375562 0.412703 0.426406 0.453440 0.464711 0.477425 0.482197 0.523819 0.554342 0.611029 0.629900 0.685960 0.730124 0.757497 0.788563 0.834160 0.842503 0.854139 0.880548 0.923826 0.929872 0.974249 1.019633 1.053095 1.058830 1.075925 1.079530 1.085087 1.098148 1.227034 1.245213 1.316206 1.339788 1.630696 1.703725 22.347065 22.473903 22.507527 22.580771 22.605118 22.624429 31.477486 41.484626 41.517323 29.115523 29.116978 22.047910 15.957196 15.957043 15.959749 15.949360 15.956934 15.956492 2.493193 2.819362 2.197082 1.564886 1.527974 1.470511 1.596811 1.691729 1.518878 1.177340 1.121664 2.111307 1.455856 1.521651 1.356597 1.207126 1.299235 1.181554 1.297902 1.902095 1.964456 1.647989 1.503888 2.224038 2.394796 2.285662 1.771834 1.919162 2.095591 1.668072 1.211691 1.150346 1.160521 1.353473 1.791219 1.098958 1.079215 1.231007 1.254448 1.150094 1.120041 1.430460 1.314176 1.909826 1.838328 1.185700 1.328786 1.423787 1.500720 1.498718 1.614939 1.591258 1.871696 1.854567 1.732146 1.961358 1.742040 2.151476 1.764839 2.616571 1.820997 1.837582 2.386105 2.367941 2.093439 2.058547 2.359931 2.579677 2.546991 3.217811 3.033143 3.029558 3.012736 3.198506 2.991793 3.098948 2.935357 2.850337 2.530762 2.701993 2.595266 2.622036 2.714461 2.815080 2.969177 2.692729 3.716864 3.055896 5.074482 5.325590 57.407119 57.404949 57.406899 57.403219 57.382298 57.380353 80.061218 105.850325 105.841949 4.365302118689D+02 PT1645.800S 2017-06-21T17:33:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.238795 -0.185229 0.028215 -0.231254 -0.693450 0.247192 -0.232052 -0.681175 -0.167384 0.281061 0.236120 0.254586 0.241812 0.229761 0.230732 0.221277 0.230143 0.228441 0.00000 -9.97108 -9.95717 -9.91344 -9.90533 -1.02912 -0.95241 -0.84449 -0.76229 -0.71414 -0.63035 -0.58827 -0.53315 -0.49677 -0.47707 -0.44381 -0.42387 -0.39251 -0.38147 -0.37678 -0.36305 -0.35240 -0.34782 -0.33096 -0.32090 -0.30613 -0.30275 -0.29640 -0.27478 -0.24742 -0.07092 -0.01862 -0.01426 0.03291 0.06762 0.08185 0.09720 0.10830 0.12488 0.13479 0.15313 0.15473 0.15538 0.16823 0.17261 0.17695 0.18556 0.18930 0.22190 0.24089 0.25590 0.25910 0.26357 0.27526 0.28214 0.29049 0.32557 0.33816 0.34365 0.36447 0.37556 0.41270 0.42641 0.45344 0.46471 0.47742 0.48220 0.52382 0.55434 0.61103 0.62990 0.68596 0.73012 0.75750 0.78856 0.83416 0.84250 0.85414 0.88055 0.92383 0.92987 0.97425 1.01963 1.05310 1.05883 1.07593 1.07953 1.08509 1.09815 1.22703 1.24521 1.31621 1.33979 1.63070 1.70372 22.34706 22.47390 22.50753 22.58077 22.60512 22.62443 31.47749 41.48463 41.51732 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 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5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13242 0.85925 0.95408 0.89456 1.01296 1.21014 1.18866 0.18998 0.42492 0.38700 1.13255 0.85913 0.97951 0.85414 1.27683 1.04209 1.05277 0.43460 0.36004 0.22620 1.16046 0.82960 0.95572 0.75015 0.85479 0.90094 0.94822 0.21496 0.20208 0.18790 1.17426 0.81407 0.72841 0.61564 0.88239 0.90157 0.87221 0.06008 0.11423 0.05209 1.17423 0.81437 0.72577 0.71045 0.88222 0.93940 0.88884 0.16258 0.22539 0.14923 1.17464 0.81401 0.80590 0.23997 0.83612 0.76177 0.83566 0.05746 0.14862 0.06642 1.17445 0.81421 0.75210 0.60542 0.73898 0.91029 0.92172 0.04767 0.16267 0.10211 1.17421 0.81437 0.72615 0.68436 0.89909 0.93630 0.88821 0.16971 0.22330 0.15307 1.17465 0.81380 0.78574 0.32362 0.80439 0.83541 0.86527 0.20246 0.17766 0.15863 0.50194 0.22007 0.50688 0.24561 0.50827 0.25666 0.50897 0.25990 0.51282 0.25535 0.51247 0.25125 0.50656 0.27828 0.50779 0.25318 0.50853 0.26074 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.253972 -0.217879 -0.004820 -0.214958 -0.672487 0.259433 -0.229632 -0.668769 -0.141634 0.277990 0.247518 0.235070 0.231126 0.231821 0.236282 0.215155 0.239029 0.230729 0.00000 -1.08127273e+00 8.30773974e-01 -4.73720403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7483 2.1116 -1.2041 3.6691 -45.9891 -49.3197 -64.8800 5.6618 -5.7218 1.0516 7.4072 4.0766 -11.4837 5.6618 -5.7218 1.0516 26.0079 -39.4982 -11.3166 20.8450 -14.6586 -16.0820 10.9305 -9.3518 -5.1710 4.3406 -1261.9282 -244.7987 -520.5075 -84.5994 -14.2362 -110.5347 53.8448 -28.8744 57.7726 -260.8011 -324.4416 -116.4140 24.3961 -0.8496 -30.3391 0 -438.6632919 4.306E-9 1.404E-5 5.5070505,3.0308179,-8.5378685,4.2094013,-4.2539925,0.7818344 C01 [X(C6H9N1O2)] -1.0812727 0.830774 -0.4737204 @ -0.000044263 -0.000004126 0.000027371 -0.000006138 0.000003892 0.000026623 0.000009700 0.000002334 -0.000002149 0.000013500 -0.000003006 0.000014978 0.000000722 0.000000235 -0.000009494 0.000034641 -0.000011434 -0.000063670 0.000019723 0.000008445 0.000007950 0.000000353 0.000001856 0.000010156 -0.000015102 0.000008519 -0.000002869 -0.000003324 0.000000809 -0.000006543 -0.000004885 -0.000003829 -0.000001071 -0.000002599 0.000000117 -0.000002307 -0.000002491 -0.000001050 -0.000006435 -0.000003070 -0.000003658 0.000000918 -0.000001451 -0.000001263 0.000001641 0.000000725 0.000000793 0.000004833 0.000002246 0.000001237 0.000001126 0.000001714 0.000000128 -0.000001057 118.0697 AuxInfo=1/0/N:8,5,7,9,4,6,3,2,1/CRV:4.2,6.3,7.1,8.1/rA:18OO1N1CCC3CCC2HHHHHHHHH/rB:;;;s4;s1s2s4;s1;s7;s3s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000098018 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:8,5,7,9,4,6,3,2,1/CRV:4.2,6.3,7.1,8.1/rA:18OO1N1CCC3CCC2HHHHHHHHH/rB:;;;s4;s1s2s4;s1;s7;s3s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31293.inp" -scrdir="/scratch/" chk=000098018-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000098018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 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 (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| 0.000092 0.000026 0.023319 0.011628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.955289e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 424.4555101802 108 252 108 34 34 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,5,7,9,4,6,3,2,1/CRV:4.2,6.3,7.1,8.1/rA:18OO1N1CCC3CCC2HHHHHHHHH/rB:;;;s4;s1s2s4;s1;s7;s3s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.332958 0.000000 3.745596 4.428150 0.000000 2.402739 2.489626 2.671336 0.000000 3.760414 2.875657 3.538725 1.547991 0.000000 1.384367 1.248136 3.519602 1.549072 2.558289 0.000000 1.502275 2.785028 4.993670 3.808898 5.007949 2.455765 0.000000 2.427262 4.267978 5.544054 4.807065 6.185528 3.717196 1.523726 0.000000 2.917690 3.440474 1.192950 1.478544 2.505711 2.476944 4.291667 5.042902 0.000000 2.544215 3.201456 3.178770 1.108013 2.193319 2.146191 3.998311 4.772553 2.089549 0.000000 4.124627 2.780893 3.658482 2.193303 1.101336 2.812019 5.206565 6.489878 2.800800 3.108729 0.000000 4.002016 2.866722 4.557901 2.182588 1.102618 2.791930 5.109175 6.350602 3.449958 2.520145 1.782754 0.000000 4.575152 3.965438 3.589935 2.189920 1.102515 3.515567 5.928846 6.988806 2.751751 2.543140 1.795230 1.796153 0.000000 2.121252 2.750452 5.792926 4.152814 5.146677 2.728408 1.104894 2.202521 4.940968 4.265821 5.381995 5.009587 6.124404 0.000000 2.120692 2.707910 4.997381 4.106698 5.176745 2.687533 1.104619 2.201512 4.415682 4.556020 5.141468 5.374242 6.143283 1.792434 0.000000 3.399990 4.918388 6.535921 5.801219 7.112131 4.581558 2.161947 1.105162 6.061956 5.816012 7.341143 7.217214 7.972296 2.554534 2.549759 0.000000 2.676755 4.669286 5.042105 4.864222 6.325659 3.975915 2.176437 1.102938 4.768391 4.885466 6.588888 6.670364 7.040541 3.114682 2.548360 1.790654 0.000000 2.684544 4.699196 5.838756 4.911868 6.309409 4.010611 2.178879 1.103199 5.266562 4.625897 6.785510 6.388500 7.033022 2.549117 3.115796 1.790290 1.790134 0.000000 C6H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,5,7,9,4,6,3,2,1/CRV:4.2,6.3,7.1,8.1/rA:18OO1N1CCC3CCC2HHHHHHHHH/rB:;;;s4;s1s2s4;s1;s7;s3s4;s4;s5;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 2.4504717 0.9867931 0.7677397 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= 2628 NPrTT= 13419 LenC2= 2521 LenP2D= 9015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.12D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.440372801633 -438.499148755364 -0.058775953731 -438.539406950406 -0.040258195042 -438.222244337752 0.317162612653 -438.644200307467 -0.421955969714 -438.661667791101 -0.017467483635 -438.663169276980 -0.001501485878 -438.663266272970 -0.000096995991 -438.663276171532 -0.000009898562 -438.663279809199 -0.000003637667 -438.663279782967 0.000000026232 -438.663279861507 -0.000000078540 -438.663279866087 -0.000000004580 -438.663279879445 -0.000000013359 -438.663279879655 -0.000000000210 -438.663279879717 -0.000000000062 -438.663279879723 -0.000000000005 -438.663279880 17 4.365302566221e+02 -1.873225006327e+03 5.735759596447e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18327856. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18321523. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.41D-15 1.75D-09 XBig12= 1.15D+02 4.42D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.41D-15 1.75D-09 XBig12= 1.21D+02 2.82D+00. 54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 4.06D-01 7.30D-02. 54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 1.34D-04 1.46D-03. 28 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 1.18D-08 1.37D-05. 3 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 8.27D-13 1.20D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 247 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.716 -0.073 79.526 0.762 -1.559 57.480 111.397 -3.719 156.463 5.509 -1.086 102.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT367.800S 2017-06-21T17:35:07.000+02:00 -18.82459 -18.78328 -14.02155 -10.05210 -9.97617 -9.97108 -9.95717 -9.91344 -9.90533 -1.02912 -0.95241 -0.84449 -0.76229 -0.71414 -0.63035 -0.58827 -0.53315 -0.49677 -0.47707 -0.44381 -0.42387 -0.39251 -0.38147 -0.37678 -0.36305 -0.35240 -0.34781 -0.33096 -0.32090 -0.30613 -0.30275 -0.29640 -0.27477 -0.24742 -0.07092 -0.01862 -0.01426 0.03291 0.06763 0.08186 0.09720 0.10830 0.12488 0.13479 0.15313 0.15473 0.15538 0.16824 0.17262 0.17695 0.18556 0.18931 0.22189 0.24089 0.25591 0.25914 0.26357 0.27526 0.28214 0.29049 0.32554 0.33818 0.34365 0.36448 0.37555 0.41271 0.42642 0.45354 0.46471 0.47743 0.48219 0.52385 0.55434 0.61102 0.62988 0.68596 0.73013 0.75751 0.78858 0.83418 0.84250 0.85413 0.88055 0.92383 0.92987 0.97425 1.01963 1.05309 1.05883 1.07592 1.07954 1.08508 1.09815 1.22703 1.24522 1.31620 1.33979 1.63069 1.70374 22.34707 22.47390 22.50753 22.58077 22.60512 22.62443 31.47749 41.48463 41.51732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.254032 -0.217958 -0.004816 -0.214938 -0.672474 0.259597 -0.229636 -0.668768 -0.141660 0.277987 0.247516 0.235063 0.231121 0.231808 0.236271 0.215161 0.239028 0.230729 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.254032 -0.217958 -0.004816 0.063049 0.041226 0.259597 0.238443 0.016150 -0.141660 0.00000 8.33582315e-01 -7.94062292e-01 8.70884178e-01 8.47162378e+01 -7.29465020e-02 7.95264894e+01 7.61717564e-01 -1.55910698e+00 5.74799644e+01 -5.6520 -0.0007 0.0003 0.0006 5.2199 8.4249 17.5084 53.2550 90.9285 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 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 17.3154 53.1961 90.9146 134.5598 175.7108 178.4030 227.9420 261.3164 269.5821 332.7971 408.2054 438.9179 551.8809 592.2300 731.7856 798.6563 802.9470 821.1834 900.9669 1015.2295 1021.8390 1087.0687 1105.0730 1116.1724 1136.0241 1149.8366 1252.0638 1269.1871 1277.3020 1357.2080 1398.6680 1403.2671 1464.2056 1467.5456 1472.8362 1474.0332 1486.1029 1648.1287 2196.2345 2998.6697 3006.1395 3012.5920 3014.2235 3075.0068 3095.4856 3112.2957 3114.8069 3124.6322 4.6091 3.2853 3.4213 2.7306 2.2443 1.3581 2.3309 1.5751 3.7155 4.1666 4.6349 7.5068 5.0403 5.0826 6.3013 1.4521 2.0242 3.5432 2.8487 2.0701 1.7641 3.5104 1.6901 2.2159 1.4635 3.3852 1.1363 1.5705 1.4589 1.3683 1.1847 1.2587 1.0394 1.0404 1.0603 1.0570 1.0654 10.2969 12.5375 1.0360 1.0812 1.0356 1.0581 1.1069 1.0985 1.1029 1.1014 1.1014 0.0008 0.0055 0.0167 0.0291 0.0408 0.0255 0.0714 0.0634 0.1591 0.2719 0.4550 0.8521 0.9045 1.0503 1.9881 0.5457 0.7689 1.4077 1.3625 1.2571 1.0853 2.4441 1.2160 1.6265 1.1128 2.6369 1.0495 1.4906 1.4023 1.4850 1.3655 1.4603 1.3129 1.3201 1.3552 1.3531 1.3863 16.4794 35.6302 5.4887 5.7567 5.5377 5.6642 6.1669 6.2018 6.2945 6.2961 6.3354 3.1629 0.5831 2.6383 2.5988 4.4950 1.5374 1.8949 2.5420 6.8877 6.9033 5.3609 0.6487 6.6257 4.1518 5.3375 6.2241 6.6768 5.3267 5.6811 10.7191 49.1494 111.9172 13.3995 1.6671 6.7364 267.4225 0.1707 48.1193 11.3999 2.1754 24.9890 19.2373 12.6355 13.8194 11.6817 3.5704 15.7308 205.8085 10.3584 16.5841 3.6799 13.7827 16.1251 6.4552 25.6812 37.2820 17.5293 13.1743 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.05 0.04 -0.07 0.04 -0.18 0.21 0.16 0.08 0.16 -0.04 -0.05 -0.04 -0.07 0.02 -0.24 -0.01 -0.07 0.05 -0.02 0.01 0.01 -0.07 0.14 -0.14 0.08 0.02 0.08 -0.14 -0.17 0.00 -0.02 0.18 -0.28 -0.14 -0.06 -0.36 -0.08 0.00 -0.23 0.02 0.08 0.19 -0.01 -0.18 0.02 -0.06 0.13 -0.10 -0.12 0.07 -0.31 -0.08 0.32 -0.15 0.02 -0.13 0.18 -0.03 0.10 -0.16 0.06 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.02 -0.10 0.16 -0.06 0.14 -0.17 0.02 -0.01 -0.01 0.00 0.00 0.01 0.03 -0.03 0.01 -0.04 0.02 0.05 -0.02 0.04 -0.04 0.17 0.02 0.39 -0.06 -0.37 0.18 -0.05 0.15 -0.17 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