Gaussian 09 GINC-KIMIK2109 CBGUSER 000160784 EM64L-G09RevD.01 5-Sep-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 186.10059999999993 1 1 AuxInfo=1/0/N:7,8,9,13,12,6,10,14,11,5,3,4,2,1/E:(1,2,3)/CRV:8.3,9.3,10.4,12.1,13.1/rA:32OO1OO1N4CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s2;s11;s12;s3s4s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30947.inp" -scrdir="/scratch/" chk=000160784.chk nprocshared=8 mem=21GB #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 000160784 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 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 0 2 0 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 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 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 R31 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 10 11 11 14 32 14 6 7 8 9 10 15 16 17 18 19 20 21 22 23 24 25 26 27 12 13 28 29 14 30 31 1.4215 1.3709 1.223 1.356 0.9809 1.2241 1.5219 1.5219 1.5219 1.5219 1.5159 1.0967 1.0967 1.094 1.095 1.0928 1.094 1.0941 1.094 1.094 1.0926 1.0951 1.0931 1.0937 1.5137 1.5239 1.0964 1.0967 1.5087 1.0958 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 10 14 6 6 6 7 7 8 5 5 5 10 10 15 5 5 5 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 1 6 6 26 1 1 2 11 11 11 13 13 28 12 12 12 14 14 30 3 3 4 1 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 32 7 8 9 8 9 9 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 26 27 26 27 27 2 12 12 13 28 29 28 29 29 14 30 31 30 31 31 4 13 13 115.887 111.9214 109.4703 109.4635 109.4749 109.4738 109.4714 109.4734 109.277 108.5002 108.3602 111.4663 111.2675 107.8766 108.8417 107.8921 110.3491 109.7837 111.5936 108.3082 108.3738 108.7069 108.3822 110.3845 110.5427 110.3829 108.7704 110.3046 107.9168 111.3864 109.8685 108.5304 109.5664 106.7458 107.1423 112.0353 111.6968 109.4167 125.4162 109.1389 125.4449 113.115 107.9728 107.7888 109.8437 109.5963 108.395 111.2765 110.0237 110.002 108.3249 108.4956 108.6528 123.3521 112.6738 123.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 11 11 11 10 10 32 32 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 15 15 15 16 16 16 1 1 1 2 2 2 11 11 11 28 28 28 29 29 29 12 12 30 30 31 31 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 11 11 14 14 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 6 26 27 2 12 4 13 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 26 27 1 26 27 1 26 27 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 3 4 3 4 3 4 179.9976 58.4809 -58.6552 0.0022 -179.8917 -0.396 -179.3537 58.7518 -179.5233 -62.6444 178.7497 -59.5254 57.3535 -61.2502 60.4747 177.3537 48.8671 167.9434 -73.9053 -71.1245 47.9518 166.1031 168.8711 -72.0525 46.0987 59.7429 179.7409 -60.258 179.7387 -60.2633 59.7378 -60.2582 59.7399 179.7409 -50.4214 72.0177 -169.5733 -170.4227 -47.9836 70.4254 69.5727 -167.9882 -49.5792 -178.4436 -60.1664 62.9964 61.6396 179.9168 -56.9204 -58.8254 59.4518 -177.3854 -176.4477 61.7838 -55.1201 3.6585 -118.11 124.9861 177.7117 57.6437 -62.0208 -61.5764 178.3556 58.6912 57.4094 -62.6586 177.6769 179.9592 1.009 -58.9726 122.0772 58.8061 -120.1441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6220 LenP2D= 20310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.08D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00128 0.00154 0.00185 0.00233 0.00299 0.00319 0.00453 0.01163 0.02096 0.02245 0.03622 0.03687 0.03758 0.04294 0.04575 0.04720 0.04774 0.04933 0.05235 0.05358 0.05391 0.05627 0.05731 0.05776 0.05805 0.05831 0.05848 0.05866 0.05935 0.08705 0.09187 0.09414 0.11225 0.12360 0.12958 0.13153 0.13276 0.14663 0.14798 0.15823 0.15830 0.15987 0.15999 0.16001 0.16023 0.16126 0.16185 0.16496 0.17071 0.17843 0.21524 0.21779 0.22028 0.23918 0.24403 0.24693 0.25264 0.26480 0.28572 0.30192 0.30289 0.30414 0.30533 0.31153 0.32048 0.33135 0.33893 0.33984 0.34063 0.34100 0.34181 0.34197 0.34236 0.34300 0.34352 0.34355 0.34356 0.34361 0.34454 0.34558 0.34606 0.34832 0.35129 0.36488 0.43114 0.51088 0.53339 0.82487 0.93037 RFO step: Lambda=-8.19958484D-09. 1 2 0.00122731 0.00000097 0.00000028 0.00000001 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 R31 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 A55 A56 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 D73 2.79218 2.70226 2.35338 2.62958 1.88216 2.36445 2.92295 2.89152 2.89508 2.89125 2.90060 2.08461 2.08468 2.07989 2.07987 2.07688 2.07984 2.07970 2.07977 2.07989 2.07714 2.07999 2.08823 2.08776 2.84870 2.90855 2.09692 2.08622 2.87190 2.08452 2.09216 1.99018 1.92439 1.93531 1.87842 1.93583 1.90005 1.91289 1.90040 2.00501 1.86639 1.86621 1.91515 1.91401 1.89349 1.90261 1.89827 1.91379 1.91790 1.91939 1.91172 1.90425 1.90375 1.90364 1.91777 1.91634 1.91790 1.90280 1.91438 1.89836 1.91956 1.91764 1.91093 1.78133 1.90904 1.90857 1.98382 1.98290 1.89398 2.10558 1.92772 2.24954 1.96377 1.89185 1.91062 1.90161 1.95416 1.83647 1.93212 1.96211 1.92701 1.90676 1.88282 1.84968 2.14928 1.93600 2.19770 3.10193 0.99564 -1.07624 0.02757 -3.08834 0.02064 -3.10039 1.08782 -3.06571 -1.04023 -3.11894 -0.98929 1.03619 -1.04181 1.08784 3.11333 0.95886 3.04984 -1.14326 -1.10448 0.98650 3.07660 3.10183 -1.09037 0.99972 1.06334 -3.12477 -1.02991 -3.12099 -1.02593 1.06894 -1.03632 1.05875 -3.12958 -0.93031 1.17250 -3.02114 -3.07297 -0.97017 1.11938 1.13355 -3.04684 -0.95729 -3.12358 -1.07014 1.10715 1.05658 3.11002 -0.99587 -1.02165 1.03180 -3.07410 -2.87987 1.29918 -0.69522 0.29012 -1.81402 2.47476 -2.73681 1.40848 -0.65303 -0.63830 -2.77619 1.44548 1.38570 -0.75219 -2.81370 -2.88940 0.27345 -0.71956 2.44329 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-0.00005 0.00002 0.00003 -0.00004 0.00000 -0.00043 -0.00046 -0.00048 -0.00008 -0.00009 0.00000 -0.00002 0.00002 0.00008 0.00005 0.00000 0.00007 0.00003 0.00001 0.00008 0.00004 -0.00031 -0.00034 -0.00035 -0.00032 -0.00035 -0.00035 -0.00033 -0.00035 -0.00036 -0.00029 -0.00029 -0.00029 -0.00027 -0.00027 -0.00027 -0.00027 -0.00027 -0.00027 -0.00028 -0.00026 -0.00027 -0.00030 -0.00028 -0.00029 -0.00027 -0.00026 -0.00027 0.00072 0.00075 0.00078 0.00070 0.00073 0.00076 0.00071 0.00074 0.00077 -0.00023 -0.00021 -0.00017 -0.00024 -0.00022 -0.00019 0.00009 0.00009 0.00004 -0.00004 -0.00003 -0.00009 0.00011 0.00011 0.00006 0.00011 0.00008 0.00015 0.00013 0.00013 0.00011 -0.00006 0.00005 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00007 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 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-0.00020 -0.00020 -0.00022 -0.00022 -0.00022 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 -0.00017 -0.00017 -0.00017 0.00122 0.00130 0.00128 0.00121 0.00130 0.00128 0.00120 0.00128 0.00126 -0.00031 -0.00027 -0.00030 -0.00032 -0.00028 -0.00031 -0.00002 0.00001 -0.00009 -0.00012 -0.00010 -0.00019 0.00001 0.00004 -0.00006 -0.00006 -0.00008 -0.00003 -0.00005 -0.00002 -0.00003 2.79216 2.70234 2.35334 2.62961 1.88217 2.36444 2.92297 2.89154 2.89507 2.89126 2.90060 2.08461 2.08468 2.07989 2.07987 2.07688 2.07984 2.07970 2.07977 2.07989 2.07714 2.07999 2.08824 2.08777 2.84872 2.90854 2.09693 2.08621 2.87194 2.08452 2.09216 1.99015 1.92438 1.93534 1.87844 1.93580 1.90002 1.91288 1.90043 2.00499 1.86637 1.86624 1.91523 1.91396 1.89349 1.90259 1.89825 1.91381 1.91790 1.91940 1.91173 1.90426 1.90375 1.90363 1.91777 1.91633 1.91791 1.90279 1.91436 1.89835 1.91958 1.91765 1.91095 1.78137 1.90907 1.90852 1.98387 1.98284 1.89397 2.10560 1.92766 2.24959 1.96377 1.89176 1.91057 1.90163 1.95419 1.83655 1.93210 1.96216 1.92701 1.90672 1.88277 1.84973 2.14930 1.93599 2.19768 3.10101 0.99462 -1.07724 0.02747 -3.08845 0.02064 -3.10041 1.08820 -3.06527 -1.03979 -3.11858 -0.98887 1.03662 -1.04141 1.08830 3.11378 0.95855 3.04951 -1.14357 -1.10480 0.98616 3.07626 3.10149 -1.09073 0.99937 1.06311 -3.12500 -1.03014 -3.12120 -1.02613 1.06873 -1.03654 1.05853 -3.12980 -0.93051 1.17230 -3.02134 -3.07317 -0.97037 1.11918 1.13337 -3.04701 -0.95746 -3.12236 -1.06883 1.10844 1.05779 3.11132 -0.99459 -1.02045 1.03308 -3.07284 -2.88018 1.29891 -0.69552 0.28980 -1.81430 2.47445 -2.73683 1.40849 -0.65313 -0.63842 -2.77629 1.44528 1.38572 -0.75215 -2.81376 -2.88946 0.27338 -0.71960 2.44324 1.28358 -1.83677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.005443 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.091834e-08 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 R31 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 10 11 11 14 32 14 6 7 8 9 10 15 16 17 18 19 20 21 22 23 24 25 26 27 12 13 28 29 14 30 31 1.4776 1.43 1.2454 1.3915 0.996 1.2512 1.5468 1.5301 1.532 1.53 1.5349 1.1031 1.1032 1.1006 1.1006 1.099 1.1006 1.1005 1.1006 1.1006 1.0992 1.1007 1.105 1.1048 1.5075 1.5391 1.1096 1.104 1.5197 1.1031 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 10 14 6 6 6 7 7 8 5 5 5 10 10 15 5 5 5 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 1 6 6 26 1 1 2 11 11 11 13 13 28 12 12 12 14 14 30 3 3 4 1 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 32 7 8 9 8 9 9 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 26 27 26 27 27 2 12 12 13 28 29 28 29 29 14 30 31 30 31 31 4 13 13 114.0289 110.2592 110.8854 107.6253 110.915 108.865 109.6005 108.8849 114.8789 106.9365 106.9261 109.7303 109.6646 108.489 109.0116 108.7626 109.6522 109.8876 109.9727 109.5332 109.1055 109.0771 109.0707 109.8801 109.798 109.8877 109.0227 109.6862 108.7678 109.9825 109.8727 109.4884 102.0625 109.3802 109.3528 113.6644 113.612 108.517 120.6409 110.4502 128.8893 112.5159 108.395 109.4704 108.9545 111.9651 105.2218 110.7023 112.4209 110.4096 109.2493 107.8779 105.9788 123.1447 110.9248 125.9188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 11 11 11 10 10 32 32 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 15 15 15 16 16 16 1 1 1 2 2 2 11 11 11 28 28 28 29 29 29 12 12 30 30 31 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 10 10 10 11 11 14 14 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 6 26 27 2 12 4 13 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 26 27 1 26 27 1 26 27 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 3 4 3 4 3 177.7274 57.0458 -61.664 1.5795 -176.9489 1.1827 -177.6392 62.3277 -175.6523 -59.6006 -178.7023 -56.6823 59.3694 -59.6911 62.3288 178.3805 54.9384 174.7428 -65.5037 -63.2818 56.5226 176.2761 177.7218 -62.4739 57.2796 60.9252 -179.0364 -59.0096 -178.8197 -58.7813 61.2455 -59.3767 60.6617 -179.3115 -53.3027 67.1791 -173.0986 -176.0684 -55.5867 64.1356 64.9474 -174.5709 -54.8486 -178.9681 -61.3143 63.4353 60.5374 178.1912 -57.0592 -58.5362 59.1176 -176.1328 -165.0042 74.4377 -39.833 16.6224 -103.9357 141.7936 -156.8078 80.7002 -37.416 -36.572 -159.064 82.8198 79.3949 -43.0971 -161.2133 -165.5503 15.6677 -41.2279 139.99 73.5446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 AuxInfo=1/0/N:7,8,9,13,12,6,10,14,11,5,3,4,2,1/E:(1,2,3)/CRV:8.3,9.3,10.4,12.1,13.1/rA:32OO1OO1N4CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s2;s11;s12;s3s4s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306215 0.000000 6.041585 5.145025 0.000000 4.986268 5.026904 2.272068 0.000000 3.731863 5.086907 9.731965 8.683432 0.000000 2.400380 4.208560 8.437980 7.239483 1.521938 0.000000 4.184044 5.106220 9.936112 9.070628 1.521903 2.485272 0.000000 4.884623 6.513615 10.922904 9.660757 1.521896 2.485162 2.485291 0.000000 4.224157 5.153477 9.943436 9.102404 1.521857 2.485304 2.485223 2.485247 0.000000 1.421500 2.715022 7.272631 6.383156 2.477388 1.515872 2.894020 3.822327 2.920750 0.000000 1.370934 1.223040 4.917544 4.282267 4.841668 3.670696 5.076541 6.125546 5.124780 2.366811 0.000000 2.351886 2.436024 3.716819 2.775410 6.079616 4.734723 6.400378 7.216407 6.453788 3.677941 1.513671 0.000000 3.718371 2.851149 2.385830 2.416309 7.365230 6.116134 7.565782 8.597905 7.594594 4.896835 2.534703 1.523933 0.000000 4.853339 4.344674 1.355957 1.224141 8.580066 7.227388 8.858877 9.704408 8.879339 6.159972 3.864156 2.503464 1.508747 0.000000 2.695299 4.658396 8.522627 7.192508 2.139664 1.096660 3.431601 2.697621 2.705738 2.171924 3.990523 4.869413 6.283445 7.280908 0.000000 2.670617 4.649743 8.537706 7.178175 2.137904 1.096726 2.721910 2.677549 3.430070 2.169499 3.970982 4.838703 6.281384 7.282245 1.773098 0.000000 4.145467 5.246284 9.788622 8.809324 2.142033 2.617757 1.093958 2.801091 3.423752 3.098869 5.074603 6.258191 7.468907 8.678122 3.638475 2.396861 0.000000 5.261239 6.096199 11.002580 10.164660 2.130569 3.415503 1.095045 2.595828 2.796305 3.937550 6.140428 7.486620 8.630272 9.941705 4.238059 3.641189 1.790753 0.000000 3.974587 4.403884 9.402316 8.769534 2.160313 2.845654 1.092762 3.430324 2.621811 2.659777 4.608052 6.031588 7.041140 8.418317 3.815487 3.258731 1.808526 1.773426 0.000000 5.005750 6.781009 10.952086 9.591250 2.136052 2.696465 3.428202 1.094023 2.700903 4.100172 6.289887 7.271760 8.682571 9.708870 2.444220 3.002310 3.768246 3.617573 4.258506 0.000000 5.798071 7.219327 11.832267 10.663749 2.140378 3.430886 2.706058 1.094071 2.701671 4.610752 6.967123 8.147996 9.478844 10.647614 3.693278 3.680284 3.187325 2.354454 3.631788 1.796583 0.000000 4.985976 6.757653 10.952193 9.575538 2.136153 2.700888 2.696721 1.094015 3.428217 4.089420 6.265455 7.242602 8.668879 9.700636 3.038048 2.427713 2.565692 2.875718 3.743068 1.798260 1.796559 0.000000 4.236502 5.350788 9.827694 8.888712 2.141074 2.628363 3.425286 2.786465 1.093954 3.162342 5.181834 6.375574 7.544823 8.739158 2.385517 3.635808 4.237375 3.801266 3.606782 2.551986 3.161525 3.759633 0.000000 3.988081 4.433275 9.383323 8.771682 2.159620 2.828700 2.634498 3.432986 1.092640 2.664748 4.632156 6.057155 7.044036 8.411144 3.211815 3.811542 3.606276 3.060494 2.299093 3.742088 3.640565 4.259965 1.806195 0.000000 5.292332 6.126690 11.003323 10.193408 2.130856 3.418162 2.782237 2.608456 1.095053 3.952653 6.176086 7.531310 8.650446 9.956631 3.641705 4.236681 3.795718 2.648151 3.017694 2.903723 2.360396 3.624626 1.791688 1.775814 0.000000 2.027526 2.635297 7.411258 6.702839 2.745797 2.176233 2.539979 4.147284 3.321838 1.093074 2.592140 3.972571 5.042042 6.377053 3.090747 2.533468 2.626714 3.592240 2.066841 4.667998 4.805926 4.300042 3.854148 2.901478 4.208478 0.000000 2.033050 2.642662 7.368500 6.686343 2.764062 2.172523 3.316312 4.170758 2.590743 1.093690 2.599861 3.981468 5.020389 6.347420 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7.377151 8.775702 3.212776 3.810907 3.703868 3.051004 2.445669 3.739615 3.699645 4.290206 1.801780 0.000000 5.447960 6.433605 11.327477 10.560699 2.153133 3.478338 2.756956 2.666845 1.100683 4.112892 6.479193 7.798755 8.935031 10.272559 3.710278 4.276544 3.760495 2.539664 3.093044 2.981296 2.428080 3.686323 1.801806 1.796366 0.000000 2.118467 2.609605 7.505007 6.588173 2.922783 2.222329 2.845291 4.310853 3.508278 1.105043 2.683148 4.061407 5.156928 6.371643 3.119308 2.558382 3.027983 3.877148 2.263521 4.794751 5.024398 4.458256 4.027337 3.053382 4.404889 0.000000 2.117935 2.652887 7.478380 6.934619 2.937782 2.221498 3.574438 4.305443 2.832729 1.104797 2.717573 4.115238 5.091367 6.489709 2.545902 3.117472 4.119344 4.450793 3.135957 4.428015 5.032168 4.790238 2.942931 2.295401 3.882395 1.793639 0.000000 2.775527 3.083311 3.952634 2.428601 6.395352 4.936084 6.706296 7.288982 7.132696 4.108695 2.135294 1.109641 2.170196 2.581485 5.137288 4.696059 6.425830 7.806757 6.403019 7.379517 8.303200 7.062605 7.146285 6.861324 8.183946 4.233517 4.694020 0.000000 2.525404 3.266468 4.098692 3.184142 6.189350 4.671088 6.877518 6.996095 6.695632 3.969060 2.144911 1.103979 2.204278 2.954695 4.503047 4.687825 6.789547 7.947800 6.664529 6.834162 8.047015 6.938872 6.446517 6.505031 7.789172 4.515483 4.294337 1.758790 0.000000 4.154272 3.298242 2.530624 3.252491 7.785604 6.420915 8.341174 8.857672 7.950224 5.278451 2.992837 2.209261 1.103081 2.152154 6.342310 6.673248 8.428427 9.378667 7.844212 8.732550 9.822285 8.971602 7.725742 7.459203 9.033710 5.622924 5.201877 3.086083 2.488680 0.000000 4.045700 2.571750 2.752672 3.070035 7.596690 6.318843 7.828153 8.801685 7.891605 5.003778 2.642548 2.187042 1.107126 2.137382 6.542849 6.463179 7.832605 8.869047 7.198971 8.896587 9.712934 8.838535 7.912717 7.286984 8.935051 4.992433 5.076473 2.670217 3.098942 1.764905 0.000000 6.882586 6.105627 0.995998 2.423240 10.661331 9.208005 11.020953 11.628950 11.102969 8.168465 5.746594 4.472149 3.276153 1.971838 9.222073 9.136439 10.846817 12.107464 10.544690 11.576625 12.647513 11.497292 10.962363 10.651784 12.188026 8.294677 8.364176 4.506850 4.782712 3.489284 3.627580 0.000000 2.1682154 0.1792042 0.1740354 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6168 LenP2D= 20111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.57D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -707.928192788874 -708.030429683505 -0.102236894631 -708.120573777350 -0.090144093845 -707.518458752869 0.602115024481 -708.223112053384 -0.704653300515 -708.264982705022 -0.041870651638 -708.275003915011 -0.010021209989 -708.275597117330 -0.000593202320 -708.275652615148 -0.000055497817 -708.275658657276 -0.000006042129 -708.275648626683 0.000010030594 -708.275648822458 -0.000000195775 -708.275648747681 0.000000074776 -708.275648862619 -0.000000114937 -708.275648868005 -0.000000005386 -708.275648868171 -0.000000000166 -708.275648868191 -0.000000000020 -708.275648868188 0.000000000003 -708.275648868 18 7.057961797080e+02 -3.476020082183e+03 1.144241937071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 2818572288 MDV= 2697144607 LenX= 2697144607 LenY= 2697113190 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96871154e+00 2.60194732e-01 -4.13059685e-02 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 8 8 8 8 7 6 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 -0.005943339 0.034735259 -0.000650711 -0.015962943 -0.037030114 -0.000447968 0.010418063 -0.025574232 -0.001694965 0.002278952 0.045818134 0.000644091 0.000360582 -0.003651138 -0.000185614 0.006023134 0.005328722 0.000765636 -0.009495186 -0.001000082 0.000408195 0.003272647 -0.001353627 -0.000108495 -0.008606203 -0.000696246 -0.000148138 -0.005434155 -0.013241672 -0.000677976 0.045912634 0.020583391 0.001266608 -0.002525453 -0.000872534 -0.001837965 -0.001602504 -0.004079129 -0.000713803 -0.018292309 -0.017532526 0.002450607 0.000114148 0.001592968 -0.004153061 0.000163610 0.001814020 0.004198687 0.001566362 0.000566328 0.003986914 -0.004038112 -0.001123417 0.001698574 0.002599399 -0.001625433 0.001247838 -0.000853506 0.003618285 -0.002850346 -0.004078954 -0.000458670 -0.000018712 -0.000811888 0.003518661 0.002903057 0.001233131 0.000775976 -0.004079392 0.002601336 -0.001806692 -0.001180066 -0.003918151 -0.001389570 -0.001636611 -0.003943308 -0.007450908 0.004128121 -0.003160159 -0.007525500 -0.004145615 -0.000150733 0.007755559 0.001653775 -0.000151404 0.007978874 -0.000234549 0.001194729 -0.007612103 -0.001761517 0.001744756 -0.007576861 0.001284786 0.009484826 0.007514277 -0.000111385 0.045912634 0.010299539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.291126178935 -708.291137062847 -0.000010883912 -708.291136910731 0.000000152117 -708.291137121700 -0.000000210969 -708.291137137959 -0.000000016259 -708.291137142762 -0.000000004804 -708.291137142848 -0.000000000086 -708.291137142859 -0.000000000011 -708.291137142852 0.000000000008 -708.291137143 9 7.049844697664e+02 -3.446770257408e+03 1.130305876978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 2818572288 MDV= 2697144607 LenX= 2697144607 LenY= 2697113190 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V V V V V V V V 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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1.17420 0.81425 0.72590 0.64535 0.83727 0.91682 0.94514 0.06189 0.14439 0.21255 1.17469 0.81402 0.81095 0.22623 0.84860 0.80005 0.77240 0.08484 0.12343 0.14075 0.50824 0.20894 0.50793 0.20839 0.50644 0.21989 0.50614 0.22760 0.50791 0.21893 0.50646 0.22148 0.50625 0.22657 0.50646 0.22108 0.50656 0.21919 0.50788 0.21694 0.50614 0.22751 0.51058 0.23765 0.51102 0.23527 0.49514 0.20919 0.50485 0.22689 0.50563 0.22372 0.50030 0.21345 0.46883 0.13790 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 32 O O O O N C 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 -0.273344 -0.212406 -0.401152 -0.234157 -0.113813 -0.356641 -0.546968 -0.535426 -0.550892 -0.288276 0.277030 -0.516837 -0.477768 0.204033 0.282820 0.283682 0.273665 0.266258 0.273160 0.272062 0.267183 0.272458 0.274243 0.275178 0.266352 0.251767 0.253707 0.295670 0.268254 0.270647 0.286242 0.393268 1.00000 -6.83599075e+00 3.28146584e-01 -3.65432450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -17.3754 0.8341 -0.9288 17.4201 20.9830 -84.3141 -77.1740 -2.9163 -2.8784 -2.7438 67.8180 -37.4791 -30.3389 -2.9163 -2.8784 -2.7438 -218.8233 13.3214 -13.0270 -33.9103 13.2327 -6.6438 -24.6968 -2.4869 -8.3149 -14.9506 -3568.1431 -467.4918 -284.7532 -11.9166 -9.7904 -44.2868 -29.6351 -71.4385 -28.3858 -1161.8388 -1126.2959 -120.3413 -80.5173 -35.4432 -18.3991 0 -708.2911371 3.797E-9 1.051E-5 50.4210127,-27.8647618,-22.5562509,-2.1681734,-2.1400414,-2.0399433 C01 [X(C9H18N1O4)] -6.6164828 0.3621776 -0.449927 @ -0.000053759 0.000010563 -0.000008428 0.000001433 0.000012773 0.000000888 -0.000011344 0.000008614 0.000003980 -0.000006516 0.000006479 -0.000000154 -0.000004539 0.000000924 -0.000000958 0.000001390 0.000002334 -0.000003849 -0.000003075 -0.000003200 -0.000000962 0.000001002 -0.000006919 -0.000000891 0.000000369 -0.000006673 0.000003006 0.000026951 0.000018959 0.000010701 0.000042392 -0.000028393 0.000011985 -0.000027637 0.000023036 0.000001201 0.000011921 -0.000015641 -0.000011611 0.000016893 -0.000005299 -0.000007311 -0.000005891 -0.000005444 -0.000002682 0.000002526 -0.000001850 -0.000003474 0.000001498 0.000000316 -0.000001674 0.000001495 -0.000000408 -0.000000272 0.000000419 0.000000696 0.000002281 -0.000001472 -0.000003636 -0.000002752 -0.000000054 -0.000004011 -0.000002468 -0.000001931 -0.000001686 -0.000004307 0.000001404 -0.000004508 0.000000767 0.000001846 -0.000002238 0.000002283 0.000002203 -0.000003523 0.000001285 -0.000001370 -0.000007538 -0.000002879 -0.000000124 0.000002695 -0.000002888 0.000001173 -0.000005017 0.000004170 0.000001937 -0.000006282 -0.000002827 0.000000609 0.000006273 0.000004134 -0.000000323 0.000010321 0.000010619 0.000000575 0.000008280 0.000003090 186.10059999999993 AuxInfo=1/0/N:7,8,9,13,12,6,10,14,11,5,3,4,2,1/E:(1,2,3)/CRV:8.3,9.3,10.4,12.1,13.1/rA:32OO1OO1N4CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s2;s11;s12;s3s4s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000160784 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H18NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10059999999993 1 1 AuxInfo=1/0/N:7,8,9,13,12,6,10,14,11,5,3,4,2,1/E:(1,2,3)/CRV:8.3,9.3,10.4,12.1,13.1/rA:32OO1OO1N4CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s2;s11;s12;s3s4s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3354.inp" -scrdir="/scratch/" chk=000160784-Freq.chk nprocshared=8 mem=21GB #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 000160784 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 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 0 2 0 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 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 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| 0.000231 0.000057 0.081909 0.030513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.638973e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.1887354546 176 408 176 55 55 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 32 32 32 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 0 186.10059999999993 AuxInfo=1/0/N:7,8,9,13,12,6,10,14,11,5,3,4,2,1/E:(1,2,3)/CRV:8.3,9.3,10.4,12.1,13.1/rA:32OO1OO1N4CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s2;s11;s12;s3s4s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326146 0.000000 6.113421 5.223167 0.000000 5.119640 4.928046 2.325028 0.000000 3.785962 5.233887 9.880140 8.810709 0.000000 2.342454 4.167970 8.452655 7.329014 1.546760 0.000000 4.377049 5.427377 10.266098 9.124685 1.530129 2.534018 0.000000 4.812644 6.578421 10.899414 9.658645 1.532009 2.484861 2.490838 0.000000 4.378486 5.428021 10.244000 9.491908 1.529986 2.534352 2.500564 2.491030 0.000000 1.477555 2.680996 7.354025 6.480721 2.597328 1.534932 3.103286 3.897763 3.077874 0.000000 1.429976 1.245355 4.921615 4.244276 5.003960 3.680215 5.397738 6.164825 5.413299 2.438998 0.000000 2.413216 2.486082 3.734203 2.849262 6.196516 4.736947 6.662140 7.173701 6.715235 3.764057 1.507464 0.000000 3.773433 2.933760 2.399266 2.471068 7.506146 6.112510 7.914298 8.582040 7.854848 4.962616 2.533453 1.539138 0.000000 4.924556 4.328566 1.391516 1.251215 8.698940 7.245693 9.065647 9.669999 9.190039 6.224973 3.826418 2.516420 1.519745 0.000000 2.569295 4.571810 8.463915 7.417634 2.145569 1.103126 3.462860 2.644049 2.753938 2.171668 3.935724 4.812070 6.180336 7.300968 0.000000 2.550684 4.540478 8.466143 7.069699 2.145459 1.103165 2.730426 2.666983 3.464064 2.170856 3.897079 4.743758 6.215111 7.173673 1.790446 0.000000 4.399587 5.615146 10.162977 8.808523 2.156365 2.719843 1.100631 2.740729 3.453518 3.382659 5.444113 6.560866 7.882902 8.896035 3.702440 2.453319 0.000000 5.443677 6.421418 11.342178 10.224444 2.153145 3.479335 1.100621 2.680113 2.742734 4.125083 6.459211 7.748662 8.982005 10.155269 4.275792 3.702924 1.801921 0.000000 4.155978 4.740842 9.760416 8.781680 2.163402 2.815585 1.099040 3.450233 2.712652 2.796685 4.934590 6.303190 7.416706 8.624715 3.811046 3.157695 1.801564 1.796702 0.000000 4.881625 6.777786 10.842285 9.674381 2.159203 2.708699 3.447731 1.100605 2.709860 4.147111 6.263289 7.168391 8.566408 9.651352 2.394910 3.025399 3.744151 3.688096 4.290331 0.000000 5.790266 7.389537 11.900555 10.694279 2.158780 3.448303 2.704138 1.100528 2.720169 4.733748 7.093493 8.180512 9.556897 10.683478 3.662339 3.670676 3.083700 2.423670 3.696572 1.801741 0.000000 4.860969 6.764346 10.835578 9.392229 2.158724 2.691722 2.724721 1.100565 3.447569 4.148101 6.235789 7.110754 8.585429 9.543762 2.964975 2.400672 2.512026 3.026221 3.744273 1.800863 1.801792 0.000000 4.378644 5.588247 10.097242 9.425860 2.156382 2.707657 3.452959 2.755497 1.100629 3.319636 5.444013 6.627536 7.752860 9.085810 2.469047 3.707154 4.284526 3.756602 3.705093 2.513214 3.128660 3.746480 0.000000 4.179201 4.759805 9.760629 9.177851 2.163811 2.830750 2.699619 3.449717 1.099174 2.787282 4.972653 6.381133 7.377152 8.775702 3.212776 3.810907 3.703868 3.051004 2.445669 3.739616 3.699645 4.290207 1.801780 0.000000 5.447959 6.433605 11.327477 10.560699 2.153132 3.478338 2.756956 2.666845 1.100683 4.112892 6.479193 7.798754 8.935031 10.272559 3.710278 4.276544 3.760495 2.539664 3.093044 2.981296 2.428080 3.686323 1.801806 1.796366 0.000000 2.118467 2.609605 7.505007 6.588172 2.922783 2.222330 2.845292 4.310854 3.508279 1.105043 2.683148 4.061406 5.156928 6.371643 3.119308 2.558382 3.027984 3.877148 2.263521 4.794752 5.024399 4.458257 4.027337 3.053382 4.404889 0.000000 2.117934 2.652886 7.478379 6.934619 2.937783 2.221499 3.574439 4.305444 2.832730 1.104798 2.717573 4.115237 5.091367 6.489709 2.545901 3.117472 4.119344 4.450794 3.135958 4.428015 5.032168 4.790239 2.942931 2.295402 3.882396 1.793640 0.000000 2.775528 3.083311 3.952634 2.428601 6.395352 4.936084 6.706297 7.288982 7.132696 4.108695 2.135294 1.109642 2.170196 2.581485 5.137288 4.696059 6.425830 7.806757 6.403019 7.379517 8.303200 7.062605 7.146285 6.861325 8.183946 4.233517 4.694020 0.000000 2.525405 3.266469 4.098692 3.184142 6.189350 4.671087 6.877519 6.996095 6.695632 3.969060 2.144912 1.103979 2.204279 2.954696 4.503047 4.687824 6.789547 7.947800 6.664529 6.834161 8.047015 6.938872 6.446516 6.505031 7.789172 4.515483 4.294336 1.758791 0.000000 4.154272 3.298242 2.530624 3.252491 7.785604 6.420914 8.341174 8.857672 7.950224 5.278451 2.992837 2.209261 1.103081 2.152154 6.342309 6.673248 8.428427 9.378666 7.844212 8.732550 9.822284 8.971602 7.725742 7.459203 9.033710 5.622923 5.201876 3.086083 2.488681 0.000000 4.045700 2.571751 2.752671 3.070034 7.596690 6.318843 7.828153 8.801685 7.891605 5.003778 2.642547 2.187043 1.107126 2.137382 6.542848 6.463179 7.832606 8.869046 7.198971 8.896587 9.712934 8.838535 7.912717 7.286984 8.935052 4.992433 5.076473 2.670217 3.098942 1.764905 0.000000 6.882587 6.105627 0.995999 2.423240 10.661331 9.208004 11.020953 11.628950 11.102969 8.168465 5.746594 4.472150 3.276153 1.971838 9.222072 9.136439 10.846817 12.107464 10.544691 11.576626 12.647513 11.497292 10.962363 10.651784 12.188026 8.294677 8.364175 4.506850 4.782713 3.489284 3.627580 0.000000 C9H18NO4(1+) 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 0 186.10059999999993 AuxInfo=1/0/N:7,8,9,13,12,6,10,14,11,5,3,4,2,1/E:(1,2,3)/CRV:8.3,9.3,10.4,12.1,13.1/rA:32OO1OO1N4CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s2;s11;s12;s3s4s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1682152 0.1792042 0.1740353 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= 7260 NPrTT= 36394 LenC2= 6168 LenP2D= 20111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.57D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -707.948799942051 -707.802238101757 0.146561840294 -708.150765587917 -0.348527486160 -708.083834960138 0.066930627779 -708.258006416339 -0.174171456201 -708.290215582530 -0.032209166191 -708.290686257409 -0.000470674879 -708.290988408856 -0.000302151447 -708.291028281979 -0.000039873124 -708.291104806521 -0.000076524542 -708.291104494245 0.000000312276 -708.291105041465 -0.000000547219 -708.291105088182 -0.000000046717 -708.291105118744 -0.000000030562 -708.291105120669 -0.000000001925 -708.291105120723 -0.000000000055 -708.291105120751 -0.000000000028 -708.291105120749 0.000000000002 -708.291105121 18 7.049845589295e+02 -3.446770190462e+03 1.130305790957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200506. IVT= 114302 IEndB= 114302 NGot= 2818572288 MDV= 2697144311 LenX= 2697144311 LenY= 2697112894 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095618. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.33D+02 4.01D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 6.51D+01 1.85D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 2.23D-01 4.50D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 7.16D-05 8.32D-04. 48 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 7.79D-09 7.78D-06. 5 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 3.08D-13 5.76D-08. 1 vectors produced by pass 6 Test12= 6.72D-15 1.01D-09 XBig12= 1.15D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 438 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.115 -1.401 104.772 -0.506 1.301 87.804 196.946 -7.538 206.592 -2.090 2.601 147.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT988.500S Tue Sep 5 14:39:41 2017 -18.93462 -18.88814 -18.88431 -18.84676 -14.30487 -10.14882 -10.12239 -10.11951 -10.11563 -10.11540 -10.11518 -10.11081 -10.02075 -10.00903 -1.13339 -1.10271 -1.09628 -1.05754 -1.01683 -0.87847 -0.85114 -0.85097 -0.83377 -0.78376 -0.74029 -0.71445 -0.66428 -0.64449 -0.63663 -0.63073 -0.60761 -0.59590 -0.57112 -0.56304 -0.55386 -0.54027 -0.53019 -0.52983 -0.52945 -0.52918 -0.52714 -0.51624 -0.50945 -0.49442 -0.48136 -0.47811 -0.45428 -0.44127 -0.43190 -0.40941 -0.40573 -0.38602 -0.35472 -0.35118 -0.31410 -0.16527 -0.16087 -0.12911 -0.10572 -0.10075 -0.09873 -0.09305 -0.06870 -0.06133 -0.04486 -0.04253 -0.03317 -0.03163 -0.01913 -0.01412 -0.01172 -0.00061 0.00809 0.01702 0.02010 0.03553 0.03799 0.05212 0.05484 0.05902 0.07117 0.07433 0.08614 0.09175 0.09733 0.10295 0.11293 0.12314 0.12539 0.12799 0.14060 0.14224 0.15843 0.16150 0.16865 0.17445 0.18475 0.19505 0.19898 0.20241 0.21834 0.22567 0.24002 0.27559 0.28255 0.28599 0.29750 0.31017 0.31450 0.33592 0.34649 0.36367 0.39840 0.41100 0.42164 0.46411 0.48599 0.52790 0.53428 0.54535 0.55368 0.58352 0.61650 0.62936 0.63782 0.68575 0.69788 0.71508 0.72224 0.73949 0.75231 0.75577 0.76127 0.76639 0.78740 0.82822 0.83536 0.83949 0.85356 0.87848 0.88305 0.89414 0.90763 0.92792 0.95745 0.96224 0.97906 1.00156 1.02039 1.03770 1.04327 1.08000 1.09671 1.12538 1.16747 1.19012 1.29915 1.36848 1.48982 1.54079 1.58757 1.63401 22.24929 22.29797 22.32088 22.37378 22.39695 22.39893 22.44583 22.49597 22.55697 31.26300 41.37133 41.38371 41.41737 41.44743 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 32 O O O O N C 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 -0.273343 -0.212378 -0.401155 -0.234143 -0.113802 -0.356728 -0.547081 -0.535360 -0.550763 -0.288117 0.276988 -0.516898 -0.477747 0.204022 0.282799 0.283696 0.273692 0.266295 0.273173 0.272027 0.267179 0.272447 0.274187 0.275134 0.266336 0.251760 0.253671 0.295686 0.268264 0.270641 0.286252 0.393265 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.273343 -0.212378 -0.007889 -0.234143 -0.113802 0.209767 0.266078 0.276293 0.264894 0.217314 0.276988 0.047053 0.079146 0.204022 1.00000 -6.62146123e+00 2.92152692e-01 -4.26478752e-01 1.56115267e+02 -1.40052297e+00 1.04771783e+02 -5.06076736e-01 1.30139545e+00 8.78036115e+01 -8.9972 -1.5133 -0.0004 -0.0002 0.0007 6.7828 17.2184 20.6799 34.2981 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 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|A|A|A 15.9364 19.4602 34.2754 41.2833 54.8510 74.5218 85.0736 137.8180 167.8193 188.0977 189.0605 234.6583 254.0625 269.2368 275.7905 341.0647 345.4128 386.3341 432.0680 448.5824 470.1543 507.3549 527.1150 554.7387 586.6324 651.8326 670.7994 734.6845 794.0888 798.1777 832.6627 887.3459 909.4507 921.2923 940.2450 970.5363 1019.7427 1043.9470 1051.4513 1054.8949 1072.3288 1079.3947 1102.4535 1121.0749 1135.0111 1165.4478 1188.2498 1216.7886 1243.6473 1249.4597 1252.3168 1259.4258 1306.6805 1324.1524 1335.7146 1382.9082 1391.0788 1423.6352 1424.0783 1440.2455 1448.4298 1450.2782 1452.7930 1461.5618 1464.0377 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