Gaussian 09 GINC-KIMIK2106 CBGUSER 000146872 EM64L-G09RevD.01 20-Jul-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 222.13929999999988 0 1 AuxInfo=1/0/N:15,14,11,9,12,17,10,8,16,13,7,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1/rA:32O1O1NNNNN2C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s5s9;s4;s3s10;s1s4s8;s11;s3;s6s7s14;s2s5;s9;s11;s11;s12;s4;s14;s14;s15;s15;s15;s5;s17;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19357.inp" -scrdir="/scratch/" chk=000146872.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 000146872 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 R32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 14 14 14 15 15 15 17 13 17 8 12 15 11 13 22 10 17 28 16 30 31 16 32 9 13 10 18 12 14 19 20 21 16 23 24 25 26 27 29 1.2284 1.2229 1.3408 1.3706 1.4464 1.4383 1.4079 1.0155 1.3755 1.394 1.0173 1.3702 1.0142 1.0146 1.2976 1.0261 1.3453 1.4848 1.4167 1.0807 1.3775 1.5229 1.0952 1.0953 1.0824 1.5179 1.0963 1.096 1.0929 1.0935 1.0927 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 11 11 13 10 10 17 16 16 30 16 3 3 9 8 8 10 5 5 9 4 4 4 14 14 19 3 3 10 1 1 4 11 11 11 16 16 23 3 3 3 25 25 26 6 6 7 2 2 5 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 12 15 15 13 22 22 17 28 28 30 31 31 32 9 13 13 10 18 18 9 12 12 14 19 20 19 20 20 10 21 21 4 8 8 16 23 24 23 24 24 25 26 27 26 27 27 7 14 14 5 29 29 107.6843 127.7263 124.5891 123.4723 117.3963 119.1241 127.6841 115.3844 116.9316 121.1601 121.8393 116.9963 108.7232 111.5344 122.6991 125.7665 105.5702 126.8153 127.6128 127.3795 125.2453 107.3752 112.3283 109.1274 106.9183 109.7464 110.5441 108.0474 107.8358 121.1556 131.0086 123.2166 119.4369 117.3397 111.3677 110.5092 109.6485 108.9823 108.6885 107.5474 108.9556 109.2947 108.5229 109.104 111.4055 109.5286 124.4405 117.5686 117.9872 129.6231 120.9801 109.3969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 15 8 8 15 15 8 8 8 12 12 12 13 13 13 22 22 22 11 11 22 22 17 17 28 28 10 10 28 28 30 30 31 31 32 32 3 3 13 13 3 3 9 9 8 8 18 18 5 5 9 9 4 4 4 19 19 19 20 20 20 11 11 23 23 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 13 13 13 13 10 10 10 10 17 17 17 17 16 16 16 16 16 16 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 9 13 9 13 10 21 10 21 25 26 27 25 26 27 14 19 20 14 19 20 1 8 1 8 9 12 9 12 2 29 2 29 7 14 7 14 6 14 10 18 10 18 1 4 1 4 5 12 5 12 3 21 3 21 16 23 24 16 23 24 16 23 24 6 7 6 7 6 7 -0.0063 -179.9199 -179.8291 0.2574 0.0045 179.9854 179.8342 -0.1849 50.829 169.9652 -70.6408 -128.9658 -9.8297 109.5644 89.9933 -31.9463 -148.5765 -91.008 147.0524 30.4222 0.0055 179.0512 -178.9768 0.0689 0.0027 179.9381 -179.9848 -0.0494 -0.0031 -179.9976 179.9842 -0.0103 -0.4078 -179.6962 -179.6274 1.0842 0.3759 179.6615 0.0054 -179.5447 179.9158 0.3657 28.9842 -150.099 -150.9168 30.0 179.9424 -0.0024 -0.5123 179.5429 -179.9475 0.0741 -0.0013 -179.9796 60.9439 -60.3398 -178.7223 -177.4694 61.247 -57.1356 -58.3887 -179.6724 61.9451 -93.3283 87.3363 28.8419 -150.4935 145.774 -33.5614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 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= 8778 NPrTT= 44953 LenC2= 7803 LenP2D= 25487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.31D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00267 0.00565 0.00577 0.00980 0.01173 0.01452 0.01713 0.01771 0.01786 0.01887 0.01984 0.02065 0.02097 0.02129 0.02253 0.02324 0.02417 0.02698 0.02978 0.03480 0.04404 0.04731 0.04870 0.05567 0.05723 0.07465 0.07697 0.08256 0.09157 0.09679 0.12813 0.13008 0.15138 0.15637 0.15975 0.15996 0.16001 0.16004 0.16009 0.16016 0.16080 0.16125 0.16596 0.21479 0.22048 0.22216 0.22707 0.23529 0.23696 0.24042 0.24869 0.24930 0.25094 0.25115 0.26081 0.26695 0.27795 0.30363 0.32693 0.33383 0.33651 0.34148 0.34226 0.34302 0.34444 0.34483 0.34550 0.34627 0.35746 0.36047 0.38875 0.39601 0.40700 0.43432 0.43728 0.44659 0.44825 0.45163 0.45288 0.45325 0.46599 0.48165 0.50637 0.50974 0.53463 0.55803 0.69681 0.83669 0.92976 RFO step: Lambda=-1.10989630D-07. 1 2 3 0.00264158 0.00000385 0.00000000 0.00000299 0.00000034 0.00000034 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 R32 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 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 2.41612 2.38908 2.64865 2.62663 2.78738 2.77365 2.62033 1.93140 2.67847 2.61848 1.93234 2.65550 1.92754 1.92657 2.48635 1.97063 2.66881 2.80342 2.70034 2.05360 2.66539 2.94165 2.08477 2.08971 2.05706 2.88399 2.09081 2.08216 2.08163 2.08342 2.07977 2.10464 1.90278 2.21206 2.16834 2.15306 2.04981 2.07600 2.19807 2.04568 2.03940 2.10921 2.10552 2.04608 1.98253 1.88538 2.14452 2.25202 1.87036 2.23544 2.17703 2.22175 2.18287 1.87853 1.95965 1.86730 1.91882 1.92417 1.89766 1.89529 1.88771 2.11757 2.27790 2.14211 2.14995 1.99094 1.95484 1.90600 1.89262 1.93912 1.87409 1.89551 1.92860 1.89343 1.92867 1.91232 1.87615 1.92484 2.21181 2.00170 2.06796 2.19079 2.14277 1.94962 -0.00503 -3.09707 -3.14046 0.05068 0.00559 -3.13654 3.14121 -0.00092 0.96164 3.05838 -1.11265 -2.17290 -0.07617 2.03599 1.97265 -0.14057 -2.19552 -1.06813 3.10183 1.04687 0.15830 -2.96318 -3.08553 0.07618 0.05733 -3.07361 -3.09379 0.05846 -0.00096 3.14124 -3.13306 0.00915 0.07895 -3.12706 2.98859 -0.21742 -0.02239 -3.09739 0.00249 -3.11124 3.09051 -0.02322 0.27817 -2.88364 -2.80276 0.31862 -3.13155 0.00090 -0.01664 3.11580 3.12872 -0.01227 -0.00398 3.13822 1.05477 -1.10079 3.11974 3.13499 0.97942 -1.08323 -1.07233 3.05529 0.99263 -1.47217 1.61068 0.66465 -2.53568 2.73508 -0.46525 0.00001 -0.00006 0.00002 0.00004 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00008 0.00000 0.00002 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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-0.00031 0.00182 0.00179 0.00171 0.00226 0.00223 0.00215 0.00144 0.00144 0.00151 -0.00028 -0.00027 -0.00020 -0.00122 -0.00139 0.00050 0.00033 -0.00119 -0.00105 -0.00140 -0.00126 -0.00054 0.00028 -0.00033 0.00049 -0.00045 -0.00025 -0.00022 -0.00002 0.00000 -0.00020 0.00004 -0.00016 0.00040 0.00020 -0.00041 -0.00024 -0.00083 -0.00066 0.00015 0.00003 0.00035 0.00023 -0.00021 -0.00015 -0.00009 -0.00004 -0.00035 -0.00037 -0.00030 -0.00022 -0.00025 -0.00017 -0.00044 -0.00047 -0.00040 -0.00059 -0.00041 -0.00041 -0.00024 -0.00054 -0.00036 0.00002 -0.00006 0.00005 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00009 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00007 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00001 -0.00004 0.00001 -0.00003 0.00008 -0.00005 0.00001 0.00003 0.00006 0.00006 -0.00001 -0.00005 -0.00010 0.00002 0.00004 -0.00004 0.00000 -0.00007 0.00008 0.00003 -0.00004 0.00000 0.00010 -0.00006 -0.00004 0.00004 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0.00009 0.00003 0.00018 0.00016 0.00010 0.00024 -0.00010 -0.00017 -0.00002 0.00026 0.00019 0.00051 0.00044 0.00019 0.00011 2.41613 2.38894 2.64870 2.62661 2.78746 2.77367 2.62032 1.93139 2.67841 2.61861 1.93234 2.65551 1.92754 1.92657 2.48640 1.97067 2.66875 2.80335 2.70045 2.05361 2.66543 2.94137 2.08479 2.08979 2.05707 2.88391 2.09086 2.08219 2.08169 2.08343 2.07970 2.10469 1.90273 2.21227 2.16816 2.15290 2.04985 2.07637 2.19812 2.04568 2.03936 2.10899 2.10560 2.04622 1.98244 1.88542 2.14428 2.25225 1.87037 2.23549 2.17697 2.22198 2.18271 1.87846 1.95980 1.86730 1.91887 1.92413 1.89770 1.89507 1.88778 2.11770 2.27771 2.14199 2.14998 1.99103 1.95520 1.90611 1.89255 1.93892 1.87402 1.89537 1.92871 1.89335 1.92852 1.91226 1.87626 1.92490 2.21174 2.00170 2.06803 2.19079 2.14289 1.94951 -0.00490 -3.09747 -3.13938 0.05123 0.00544 -3.13656 3.14015 -0.00185 0.96613 3.06281 -1.10828 -2.16733 -0.07065 2.04144 1.97518 -0.13808 -2.19281 -1.06851 3.10141 1.04669 0.15620 -2.96537 -3.08470 0.07691 0.05630 -3.07434 -3.09499 0.05756 -0.00149 3.14140 -3.13342 0.00946 0.07867 -3.12742 2.98837 -0.21772 -0.02254 -3.09745 0.00243 -3.11135 3.09099 -0.02279 0.27724 -2.88448 -2.80432 0.31715 -3.13132 0.00087 -0.01636 3.11582 3.12858 -0.01255 -0.00387 3.13819 1.05487 -1.10076 3.11992 3.13515 0.97952 -1.08299 -1.07244 3.05512 0.99261 -1.47191 1.61087 0.66516 -2.53525 2.73526 -0.46514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000015 0.009446 0.002640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.139019e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 14 14 14 15 15 15 17 13 17 8 12 15 11 13 22 10 17 28 16 30 31 16 32 9 13 10 18 12 14 19 20 21 16 23 24 25 26 27 29 1.2786 1.2642 1.4016 1.39 1.475 1.4678 1.3866 1.0221 1.4174 1.3856 1.0226 1.4052 1.02 1.0195 1.3157 1.0428 1.4123 1.4835 1.429 1.0867 1.4105 1.5567 1.1032 1.1058 1.0885 1.5261 1.1064 1.1018 1.1015 1.1025 1.1006 1.1137 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 12 11 11 13 10 10 17 16 16 30 16 3 3 9 8 8 10 5 5 9 4 4 4 14 14 19 3 3 10 1 1 4 11 11 11 16 16 23 3 3 3 25 25 26 6 6 7 2 2 5 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 12 15 15 13 22 22 17 28 28 30 31 31 32 9 13 13 10 18 18 9 12 12 14 19 20 19 20 20 10 21 21 4 8 8 16 23 24 23 24 24 25 26 27 26 27 27 7 14 14 5 29 29 109.0211 126.7414 124.2364 123.3615 117.4457 118.9461 125.9403 117.2086 116.849 120.8486 120.6376 117.2315 113.5904 108.0245 122.8721 129.0311 107.1637 128.0815 124.7345 127.2969 125.0692 107.6317 112.2794 106.9883 109.9402 110.2466 108.7278 108.5918 108.158 121.3276 130.5143 122.734 123.1829 114.0725 112.0042 109.206 108.4392 111.1035 107.3774 108.6045 110.5004 108.4858 110.5046 109.568 107.4952 110.2851 126.7273 114.6887 118.4855 125.523 122.7717 111.7053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 15 15 8 8 15 15 8 8 8 12 12 12 13 13 13 22 22 22 11 11 22 22 17 17 28 28 10 10 28 28 30 30 31 31 32 32 3 3 13 13 3 3 9 9 8 8 18 18 5 5 9 9 4 4 4 19 19 19 20 20 20 11 11 23 23 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 8 8 8 8 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 13 13 13 13 10 10 10 10 17 17 17 17 16 16 16 16 16 16 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 9 13 9 13 10 21 10 21 25 26 27 25 26 27 14 19 20 14 19 20 1 8 1 8 9 12 9 12 2 29 2 29 7 14 7 14 6 14 10 18 10 18 1 4 1 4 5 12 5 12 3 21 3 21 16 23 24 16 23 24 16 23 24 6 7 6 7 6 -0.2881 -177.4492 -179.9352 2.9037 0.3203 -179.7104 179.9783 -0.0524 55.0982 175.2321 -63.7499 -124.4983 -4.3643 116.6537 113.0247 -8.0539 -125.7943 -61.1994 177.7219 59.9815 9.0699 -169.7777 -176.7879 4.3645 3.2845 -176.105 -177.2612 3.3492 -0.0551 179.98 -179.5111 0.524 4.5237 -179.1672 171.2336 -12.4574 -1.2829 -177.4673 0.1426 -178.2609 177.073 -1.3305 15.938 -165.2203 -160.5861 18.2556 -179.4244 0.0513 -0.9535 178.5222 179.2627 -0.7028 -0.2278 179.8067 60.4341 -63.0704 178.748 179.6214 56.1168 -62.0647 -61.4402 175.0552 56.8736 -84.3493 92.2854 38.0815 -145.2839 156.7083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.13929999999988 AuxInfo=1/0/N:15,14,11,9,12,17,10,8,16,13,7,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1/rA:32O1O1NNNNN2C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s5s9;s4;s3s10;s1s4s8;s11;s3;s6s7s14;s2s5;s9;s11;s11;s12;s4;s14;s14;s15;s15;s15;s5;s17;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.493487 0.000000 2.866672 5.056010 0.000000 2.320822 5.336918 3.665913 0.000000 5.850814 2.369178 3.550845 5.450582 0.000000 4.605338 5.240278 5.871602 3.209119 6.359940 0.000000 5.684345 6.797506 7.342102 3.868849 8.061260 2.360550 0.000000 2.346559 4.397584 1.340812 2.471206 3.540340 4.579378 6.024627 0.000000 3.555557 3.052320 2.220803 2.983965 2.502965 4.352791 5.946824 1.345342 0.000000 4.506561 3.018274 2.220874 4.320160 1.375467 5.671763 7.336520 2.200021 1.416678 0.000000 2.879308 6.588277 4.933334 1.438342 6.877476 3.318736 3.219392 3.828286 4.408268 5.754645 0.000000 4.171897 4.391795 1.370560 4.616171 2.444583 6.450187 8.063971 2.189218 2.251629 1.377450 5.992205 0.000000 1.228436 5.392642 2.480567 1.407924 4.946654 3.960980 5.095493 1.484754 2.519812 3.650723 2.506964 3.616497 0.000000 3.550975 6.909599 5.790292 2.460141 7.473794 2.471170 2.415826 4.615949 5.039451 6.433289 1.522870 6.792825 3.341627 0.000000 2.848454 6.502039 1.446394 4.334430 4.888986 6.800087 8.123474 2.502631 3.624190 3.618092 5.351220 2.494237 3.029790 6.267632 0.000000 4.562765 6.182634 6.271183 2.969572 7.204446 1.370220 1.297561 4.970192 4.985006 6.385961 2.511493 7.035663 4.021785 1.517899 7.033130 0.000000 6.623061 1.222893 4.696478 5.809021 1.393998 6.138726 7.786827 4.362916 3.087763 2.485836 7.166488 3.755037 5.599098 7.616281 6.103926 7.070328 0.000000 4.015420 2.542326 3.261586 2.865094 2.920930 3.583967 5.165637 2.172644 1.080713 2.245829 4.190387 3.301514 2.880847 4.646371 4.619279 4.298449 3.003541 0.000000 2.585946 7.407368 4.976383 2.073761 7.410700 4.260765 4.152397 4.086112 4.934672 6.183312 1.095155 6.181775 2.647939 2.155329 5.090102 3.457514 7.865401 4.924731 0.000000 3.835333 6.782996 5.585338 2.045807 7.254060 3.745483 3.023668 4.472268 4.894158 6.223119 1.095268 6.553951 3.316122 2.165503 6.060629 2.753763 7.433306 4.566711 1.772621 0.000000 4.979170 5.122205 2.141281 5.638540 2.897710 7.511395 9.142874 3.212801 3.317794 2.241796 6.986334 1.082413 4.574627 7.815815 2.764341 8.106594 4.289815 4.346144 7.092934 7.549212 0.000000 3.208947 4.596537 3.877858 1.015477 4.982693 3.131614 3.752092 2.619887 2.679456 4.020648 2.108124 4.572029 2.098841 3.002169 4.787902 3.029640 5.165667 2.311107 2.928628 2.286748 5.622379 0.000000 3.122717 6.973627 5.495594 2.737084 7.350492 2.576308 3.259198 4.415553 4.939475 6.267826 2.165823 6.527706 3.163313 1.096277 5.893290 2.142051 7.589393 4.670630 2.506611 3.076111 7.511058 3.431547 0.000000 4.314126 7.954916 6.750661 3.394819 8.557204 3.302256 2.559044 5.626889 6.112194 7.503083 2.154730 7.812665 4.276080 1.096022 7.099488 2.138089 8.690168 5.722532 2.467221 2.510108 8.818028 3.943135 1.768504 0.000000 2.664632 6.944767 2.076923 4.041521 5.515825 6.854879 7.877719 2.771722 3.994409 4.212569 4.895752 3.234518 2.903091 5.985487 1.092947 6.876101 6.654545 4.892009 4.500227 5.511192 3.585321 4.558232 5.742372 6.722688 0.000000 3.938385 6.921299 2.081563 5.347726 5.022942 7.797263 9.157598 3.354453 4.277114 3.918958 6.401176 2.594141 4.081022 7.352188 1.093462 8.080009 6.345147 5.333314 6.132202 7.058423 2.413007 5.713377 6.981815 8.187067 1.781141 0.000000 2.624428 6.935476 2.071259 4.540542 5.423588 6.701052 8.143519 2.881380 4.041766 4.154433 5.425141 3.121273 3.146680 6.127867 1.092664 6.973517 6.593893 4.967866 5.101464 6.275838 3.396018 5.137136 5.580657 6.923045 1.805589 1.785595 0.000000 6.483643 3.218646 3.919556 6.307059 1.017278 7.340403 9.062837 4.214094 3.364332 2.031362 7.743755 2.614578 5.678944 8.387675 5.100374 8.185183 2.064621 3.906451 8.201422 8.138425 2.664545 5.892930 8.220189 9.468412 5.802776 5.016254 5.661919 0.000000 7.669082 2.025538 5.575921 6.906466 2.045249 7.150463 8.793785 5.386197 4.151968 3.361818 8.264830 4.484365 6.671125 8.708040 6.932804 8.117083 1.103610 4.106375 8.960981 8.507266 4.810875 6.248465 8.673956 9.779976 7.531024 7.045714 7.439669 2.225308 0.000000 5.513185 4.964982 6.469410 4.004396 6.418709 1.014226 2.636622 5.181710 4.708804 5.934825 4.207198 6.874213 4.771837 3.412683 7.518614 2.084303 5.980568 3.798191 5.201938 4.483824 7.926133 3.718452 3.574771 4.154430 7.632438 8.467815 7.465654 7.411938 6.917233 0.000000 3.980755 5.035218 5.178537 3.031350 5.852691 1.014598 3.270879 3.959567 3.822098 5.088569 3.386423 5.770472 3.424562 2.652501 6.078548 2.091340 5.786752 3.218375 4.189995 4.051855 6.802466 3.119799 2.372458 3.604137 6.243656 7.063816 5.891358 6.788959 6.810413 1.729822 0.000000 6.359769 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3.824095 1.793331 0.000000 2.729811 6.981264 2.127711 4.291744 5.635434 7.089559 8.278380 2.878516 4.125021 4.302350 5.268270 3.272987 3.048171 6.519748 1.101549 7.290880 6.768771 5.067071 4.942667 5.756200 3.599253 4.811229 6.403225 7.288403 0.000000 3.990426 6.906538 2.102956 5.476364 5.102524 7.859583 9.423222 3.433250 4.352364 3.972842 6.612931 2.609977 4.155827 7.662344 1.102496 8.323961 6.407755 5.425801 6.359269 7.232622 2.420883 5.845650 7.361352 8.528830 1.800670 0.000000 2.594976 6.939076 2.127019 4.505956 5.594734 6.919311 8.383142 2.929920 4.146951 4.280529 5.414393 3.229366 3.120942 6.355489 1.100569 7.233393 6.721429 5.091716 4.995560 6.181024 3.525122 5.107655 5.941864 7.141660 1.775832 1.807784 0.000000 6.721053 3.230377 4.028785 6.383511 1.022550 6.901130 9.028559 4.365030 3.428009 2.092835 7.823314 2.707105 5.831551 8.294580 5.230929 8.036621 2.060449 3.913751 8.278759 8.368121 2.751630 5.917943 8.049433 9.393557 5.925029 5.119098 5.878002 0.000000 7.893701 2.088787 5.679425 6.926778 2.074091 6.464214 8.582250 5.505596 4.186430 3.417094 8.245694 4.580876 6.798237 8.401765 7.064447 7.753646 1.113729 4.062800 8.932513 8.706467 4.914803 6.206731 8.232331 9.480163 7.680677 7.162289 7.625872 2.262689 0.000000 5.983880 4.050737 6.388025 3.907257 5.871342 1.020011 2.722012 5.062697 4.360783 5.523559 4.173041 6.625403 4.930009 3.420645 7.597831 2.117794 5.250022 3.344326 5.167767 4.481457 7.674238 3.214106 3.625962 4.200029 7.788752 8.469434 7.675680 6.885899 6.122482 0.000000 4.602613 4.130376 5.197550 2.939221 5.367690 1.019499 3.326053 3.909301 3.496344 4.730303 3.325656 5.606271 3.678867 2.623319 6.291563 2.115231 5.101476 2.747125 4.106141 4.028832 6.652318 2.587863 2.382914 3.609589 6.578640 7.197111 6.206195 6.353241 6.096741 1.741119 0.000000 6.814488 6.230172 7.930121 4.610256 7.972556 2.579141 1.042815 6.531483 6.158613 7.466108 4.180620 8.424801 5.946389 3.366017 8.940957 1.979081 7.422513 5.237766 5.190083 3.965596 9.507493 4.107404 4.118137 3.560552 8.860738 9.920096 9.005362 8.991828 8.299028 2.453517 3.581343 0.000000 0.5527877 0.3013277 0.1998188 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= 197 197 197 197 197 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 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= 8778 NPrTT= 44953 LenC2= 7807 LenP2D= 25408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.36D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -812.834127530433 -812.667538468213 0.166589062220 -813.093844526997 -0.426306058784 -813.148879446853 -0.055034919856 -813.223301082418 -0.074421635565 -813.230212454425 -0.006911372007 -813.231218002011 -0.001005547586 -813.231316046097 -0.000098044086 -813.231336917954 -0.000020871856 -813.231469982767 -0.000133064813 -813.231469243277 0.000000739490 -813.231470430576 -0.000001187299 -813.231470503364 -0.000000072788 -813.231470553849 -0.000000050485 -813.231470556905 -0.000000003056 -813.231470557108 -0.000000000203 -813.231470557117 -0.000000000009 -813.231470557127 -0.000000000010 -813.231470557 18 8.107493591063e+02 -4.290885063392e+03 1.471066131178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 2818572288 MDV= 2616415825 LenX= 2616415825 LenY= 2616375384 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42715667e+00 5.25786766e-01 -3.14627247e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026650886 0.057613195 -0.026474376 -0.053799690 -0.013389017 0.002578742 0.024494884 0.021499953 -0.002430753 0.032933124 0.003899732 -0.006543388 0.011738953 -0.022842832 0.000144300 0.018560572 -0.001173907 -0.015212309 -0.016129031 -0.003942141 0.014785531 -0.074927594 0.017613801 0.009266170 0.010456580 -0.050691276 0.003562392 -0.009329120 -0.011232263 0.000483479 -0.005286352 0.007309660 0.004134920 0.025085702 0.014380319 -0.001667325 0.010194381 -0.046383663 0.027561190 -0.003421736 -0.006497037 -0.009821531 0.000503489 0.005326042 -0.001768251 -0.008536594 0.018427372 -0.000706752 0.053336878 0.018484221 -0.002874002 0.000477576 -0.004731370 -0.000513277 -0.000028233 0.006430201 -0.000790791 -0.006401580 -0.001795552 0.004093895 0.004209219 0.000700216 0.000004334 0.004676231 -0.002826697 0.001531931 0.003121099 0.006126945 -0.003861628 -0.004060220 -0.001203249 0.001370433 -0.004542991 0.007027087 -0.000012529 0.005704780 0.001586872 0.001140757 -0.004881140 0.007896546 -0.001586736 0.005483768 -0.004358704 -0.000084444 0.009000317 -0.003689982 -0.000131662 0.000127020 -0.004299971 0.000401724 0.002129182 0.002440186 -0.001651454 -0.004238587 -0.017704690 0.005071409 0.074927594 0.017498886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -813.258215163852 -813.258235493398 -0.000020329546 -813.258234989875 0.000000503523 -813.258235673190 -0.000000683315 -813.258235690845 -0.000000017655 -813.258235698239 -0.000000007394 -813.258235698474 -0.000000000235 -813.258235698510 -0.000000000036 -813.258235698547 -0.000000000037 -813.258235699 9 8.094631756331e+02 -4.264725722638e+03 1.458842316395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 2818572288 MDV= 2616415825 LenX= 2616415825 LenY= 2616375384 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V V V V V V V V V V V V V V -18.749397 -18.727663 -14.068100 -14.058320 -14.019912 -14.016755 -13.961239 -10.008051 -10.003177 -9.974629 -9.953801 -9.943008 -9.941866 -9.937260 -9.931671 -9.904553 -9.903748 -0.957701 -0.942396 -0.916429 -0.870003 -0.864249 -0.838584 -0.771967 -0.744765 -0.706389 -0.679663 -0.646501 -0.611049 -0.593948 -0.555918 -0.538304 -0.521634 -0.515209 -0.509698 -0.479861 -0.468623 -0.461957 -0.439684 -0.426457 -0.423275 -0.411738 -0.392420 -0.387022 -0.383956 -0.382644 -0.370541 -0.359910 -0.356255 -0.350536 -0.339957 -0.331621 -0.324752 -0.314229 -0.301123 -0.277018 -0.218308 -0.216470 -0.212689 -0.203829 -0.200209 -0.198678 -0.189455 -0.058102 -0.048021 -0.007450 0.025942 0.034508 0.044480 0.057336 0.070840 0.080798 0.091122 0.095867 0.097802 0.108664 0.109068 0.120886 0.121397 0.136826 0.141235 0.151501 0.161974 0.164843 0.172164 0.184051 0.187396 0.197906 0.201033 0.209897 0.219412 0.230437 0.233923 0.237486 0.252756 0.254903 0.256482 0.262585 0.275638 0.296002 0.303024 0.311602 0.314931 0.319026 0.325945 0.327771 0.333228 0.336939 0.346536 0.351657 0.370114 0.373918 0.381139 0.397044 0.406603 0.412672 0.422152 0.426648 0.432327 0.438512 0.456174 0.469542 0.474489 0.481372 0.493062 0.504098 0.510133 0.517223 0.526162 0.534972 0.562148 0.580587 0.598196 0.599157 0.607183 0.614892 0.629637 0.650519 0.668587 0.674768 0.721072 0.736514 0.747557 0.766980 0.775372 0.793291 0.824529 0.827607 0.840484 0.854276 0.868893 0.878845 0.904375 0.907410 0.932947 0.939891 0.956295 0.963760 0.974205 1.004089 1.016513 1.053696 1.063153 1.073471 1.089830 1.099456 1.111662 1.123979 1.134193 1.156524 1.175009 1.187866 1.231297 1.261544 1.285340 1.358737 1.377481 1.402650 1.410312 1.481627 1.518567 1.612997 1.713937 22.310411 22.408319 22.434420 22.492618 22.539381 22.580573 22.605298 22.642394 22.652080 22.749355 31.442501 31.465118 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5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85922 0.96848 0.87133 1.29324 1.02549 1.06045 0.45271 0.24298 0.39812 1.13253 0.85923 0.97330 0.86410 1.06462 1.28696 1.02194 0.24073 0.43542 0.39337 1.15921 0.83103 0.83085 0.70511 0.98086 0.98404 1.11124 0.09059 0.06078 0.38994 1.15915 0.83117 0.82336 0.71100 0.95700 1.00488 1.15218 0.10338 0.19935 0.44233 1.15915 0.83114 0.82855 0.71546 0.98514 0.97709 1.15983 0.16506 0.07894 0.47146 1.15914 0.83132 0.82160 0.72953 1.02490 0.99506 1.11391 0.29348 0.23821 0.43102 1.15985 0.83036 0.89031 0.78101 1.02698 0.95228 0.93021 0.35098 0.09587 0.31611 1.17429 0.81407 0.75113 0.37233 0.84524 0.87998 0.87618 -0.10866 -0.10602 0.23832 1.17428 0.81406 0.74202 0.56880 0.89404 0.93244 0.82041 0.14656 0.10378 0.26433 1.17428 0.81418 0.75475 0.30203 0.89629 0.84786 0.86392 -0.11897 -0.09891 0.22113 1.17431 0.81427 0.73283 0.63293 0.76107 0.94968 0.92548 0.05431 0.15783 0.17379 1.17426 0.81426 0.74559 0.49100 0.88062 0.86841 0.87472 0.17182 0.10613 0.26854 1.17451 0.81406 0.78857 0.22093 0.89101 0.85029 0.76016 0.11833 0.05582 0.15944 1.17427 0.81420 0.72936 0.63317 0.93844 0.84814 0.89160 0.19016 0.06570 0.15651 1.17424 0.81439 0.73919 0.69916 0.96758 0.74610 0.97945 0.16656 0.07316 0.23459 1.17458 0.81416 0.78346 0.26508 0.80629 0.89575 0.79040 0.12221 0.07467 0.16048 1.17453 0.81429 0.79356 0.37418 0.90160 0.86900 0.73889 0.09616 0.14146 0.17778 0.50652 0.19849 0.50733 0.23142 0.51231 0.24453 0.51275 0.22912 0.49254 0.16777 0.51150 0.27704 0.50787 0.24741 0.50848 0.23678 0.51282 0.28178 0.50683 0.22275 0.49600 0.20146 0.51172 0.31709 0.49189 0.18495 0.49193 0.18220 0.50589 0.28912 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 N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.304537 -0.272194 -0.143631 -0.383817 -0.371817 -0.638169 -0.333951 0.263139 -0.460721 0.343439 -0.376504 -0.395354 0.166889 -0.441552 -0.594407 0.112902 -0.081455 0.294995 0.261253 0.243158 0.258137 0.339691 0.211457 0.244719 0.254738 0.205406 0.270417 0.302541 0.171196 0.323166 0.325875 0.204994 0.00000 2.63316966e+00 -5.79501798e-02 -3.82651722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6928 -0.1473 -0.9726 6.7648 -90.6507 -103.6911 -102.3355 2.7630 3.0708 2.2131 8.2417 -4.7987 -3.4431 2.7630 3.0708 2.2131 271.8383 -20.8944 -5.0240 29.7689 11.5528 -29.7451 1.2743 -3.2130 4.5466 -1.6881 -4493.4032 -2315.2968 -202.1000 -463.6677 127.7010 107.6603 -65.3234 55.5565 -63.9784 -931.5473 -809.3722 -414.6186 6.0126 2.1827 -39.6697 0 -813.2582357 4.88E-9 2.763E-5 6.1275143,-3.567689,-2.5598253,2.05424,2.2830488,1.6454028 C01 [X(C10H15N5O2)] 2.6331697 -0.0579502 -0.3826517 @ -0.000007383 0.000005496 -0.000000097 0.000060147 0.000011290 -0.000001079 -0.000043873 0.000040869 -0.000037688 0.000036145 -0.000044085 -0.000046129 0.000032062 0.000071652 -0.000009784 0.000034903 0.000013416 -0.000001280 -0.000028121 0.000008869 0.000014619 -0.000021249 -0.000049743 -0.000032814 -0.000026143 -0.000012203 0.000055020 0.000027526 -0.000018793 0.000001010 -0.000024183 -0.000016481 -0.000050822 0.000023385 -0.000000913 0.000012372 -0.000002262 0.000046375 0.000005823 0.000051761 0.000014035 0.000073661 0.000010977 0.000008705 0.000010980 -0.000015046 0.000014888 -0.000044738 -0.000098394 -0.000088816 -0.000013657 -0.000000046 0.000007035 -0.000010503 -0.000006361 0.000013447 0.000013297 -0.000005287 0.000002904 0.000010962 0.000000862 -0.000008736 -0.000007014 -0.000001209 0.000010845 0.000033877 -0.000004019 -0.000001385 -0.000011923 -0.000012626 0.000004572 -0.000007123 0.000018825 0.000011127 0.000025575 0.000007218 0.000000632 -0.000012000 -0.000014697 -0.000007397 0.000017395 0.000002065 -0.000016826 0.000024566 0.000015014 0.000002076 -0.000007013 -0.000011341 -0.000004796 0.000003295 -0.000003145 -0.000000058 -0.000009999 0.000004492 -0.000018002 0.000001210 222.13929999999988 AuxInfo=1/0/N:15,14,11,9,12,17,10,8,16,13,7,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1/rA:32O1O1NNNNN2C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s5s9;s4;s3s10;s1s4s8;s11;s3;s6s7s14;s2s5;s9;s11;s11;s12;s4;s14;s14;s15;s15;s15;s5;s17;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000146872 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H15N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.13929999999988 0 1 AuxInfo=1/0/N:15,14,11,9,12,17,10,8,16,13,7,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1/rA:32O1O1NNNNN2C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s5s9;s4;s3s10;s1s4s8;s11;s3;s6s7s14;s2s5;s9;s11;s11;s12;s4;s14;s14;s15;s15;s15;s5;s17;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3017.inp" -scrdir="/scratch/" chk=000146872-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 000146872 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000150 0.000047 0.125309 0.030628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.493892e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.1619996445 200 468 200 63 63 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 0 222.13929999999988 AuxInfo=1/0/N:15,14,11,9,12,17,10,8,16,13,7,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1/rA:32O1O1NNNNN2C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s5s9;s4;s3s10;s1s4s8;s11;s3;s6s7s14;s2s5;s9;s11;s11;s12;s4;s14;s14;s15;s15;s15;s5;s17;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.567290 0.000000 2.962355 5.016799 0.000000 2.339813 5.205023 3.710231 0.000000 6.072424 2.356693 3.635812 5.503026 0.000000 5.093216 4.401013 5.827716 3.093161 5.886856 0.000000 6.070637 6.498150 7.510574 3.994167 8.011706 2.432506 0.000000 2.431401 4.353690 1.401603 2.408650 3.667385 4.468570 6.113335 0.000000 3.742196 2.944629 2.276834 2.966971 2.550577 4.020144 5.956462 1.412272 0.000000 4.679750 2.954507 2.267885 4.335601 1.417383 5.307282 7.335940 2.286377 1.428959 0.000000 2.894746 6.403466 5.026775 1.467755 6.923240 3.258906 3.323260 3.799912 4.396115 5.780346 0.000000 4.302829 4.362110 1.389951 4.660328 2.509123 6.249711 8.156691 2.272957 2.291793 1.410466 6.071941 0.000000 1.278556 5.370697 2.534245 1.386617 5.082113 4.127545 5.332825 1.483503 2.614202 3.741341 2.513050 3.691215 0.000000 3.987506 6.433406 5.946924 2.511955 7.337835 2.468867 2.444500 4.648977 4.950594 6.354252 1.556655 6.846089 3.560343 0.000000 2.894518 6.491030 1.475021 4.433822 4.995612 6.927619 8.398947 2.571697 3.712012 3.691083 5.524505 2.532702 3.090435 6.588723 0.000000 5.030860 5.687283 6.401783 3.026400 7.027885 1.405229 1.315721 5.013168 4.893247 6.281315 2.555874 7.057170 4.267703 1.526141 7.305220 0.000000 6.818708 1.264248 4.754197 5.815986 1.385639 5.493856 7.627066 4.447588 3.097256 2.496889 7.140179 3.797833 5.702648 7.332483 6.186955 6.750034 0.000000 4.262941 2.366909 3.334458 2.884752 2.916487 3.139614 5.150129 2.251369 1.086717 2.234380 4.185673 3.336471 3.031436 4.496423 4.732428 4.146466 2.954830 0.000000 2.410622 7.192460 5.050053 2.077882 7.443963 4.204444 4.267548 4.019130 4.896356 6.192464 1.103211 6.248896 2.559409 2.197464 5.258082 3.507681 7.818982 4.890440 0.000000 3.665658 6.841526 5.682533 2.117598 7.462750 3.708990 3.141287 4.468999 4.991239 6.368055 1.105826 6.698333 3.260178 2.179774 6.166196 2.801763 7.620154 4.713273 1.793831 0.000000 5.103230 5.108964 2.165697 5.701285 2.950826 7.320096 9.245129 3.302407 3.361288 2.273590 7.092999 1.088549 4.653540 7.896573 2.800793 8.141609 4.330814 4.379020 7.197151 7.714850 0.000000 3.239739 4.398879 3.904940 1.022055 4.980069 2.586379 3.699337 2.529989 2.580801 3.984577 2.140500 4.590171 2.083053 2.834523 4.885432 2.798052 5.112811 2.206389 2.993517 2.514670 5.665358 0.000000 3.803660 6.345976 5.697492 2.790504 7.126260 2.632165 3.298180 4.487988 4.815991 6.139699 2.186429 6.574925 3.489637 1.106411 6.313691 2.183846 7.174877 4.451471 2.501648 3.089899 7.588811 3.202915 0.000000 4.682471 7.488922 6.918094 3.440271 8.437710 3.341619 2.536431 5.658269 6.035424 7.440836 2.173067 7.884176 4.456426 1.101831 7.437396 2.132505 8.417608 5.586650 2.525930 2.470117 8.922396 3.824095 1.793330 0.000000 2.729812 6.981264 2.127711 4.291743 5.635433 7.089559 8.278379 2.878516 4.125021 4.302350 5.268270 3.272987 3.048171 6.519748 1.101549 7.290879 6.768772 5.067071 4.942667 5.756200 3.599252 4.811230 6.403225 7.288403 0.000000 3.990427 6.906539 2.102956 5.476363 5.102524 7.859583 9.423222 3.433250 4.352364 3.972842 6.612931 2.609977 4.155827 7.662345 1.102497 8.323961 6.407756 5.425800 6.359270 7.232622 2.420883 5.845651 7.361353 8.528830 1.800669 0.000000 2.594976 6.939077 2.127019 4.505955 5.594734 6.919311 8.383141 2.929920 4.146950 4.280529 5.414393 3.229366 3.120942 6.355489 1.100569 7.233392 6.721430 5.091715 4.995559 6.181024 3.525122 5.107655 5.941864 7.141659 1.775833 1.807785 0.000000 6.721054 3.230377 4.028785 6.383511 1.022550 6.901130 9.028558 4.365030 3.428009 2.092835 7.823314 2.707106 5.831551 8.294580 5.230929 8.036620 2.060449 3.913750 8.278759 8.368120 2.751631 5.917943 8.049434 9.393556 5.925029 5.119098 5.878002 0.000000 7.893701 2.088786 5.679424 6.926777 2.074091 6.464213 8.582249 5.505596 4.186430 3.417094 8.245694 4.580876 6.798237 8.401765 7.064447 7.753645 1.113728 4.062799 8.932513 8.706466 4.914803 6.206730 8.232331 9.480162 7.680676 7.162289 7.625872 2.262689 0.000000 5.983880 4.050737 6.388025 3.907258 5.871342 1.020011 2.722012 5.062697 4.360783 5.523559 4.173041 6.625402 4.930009 3.420645 7.597831 2.117794 5.250022 3.344327 5.167768 4.481457 7.674238 3.214106 3.625963 4.200028 7.788753 8.469434 7.675680 6.885899 6.122482 0.000000 4.602613 4.130376 5.197549 2.939221 5.367689 1.019499 3.326052 3.909301 3.496343 4.730302 3.325656 5.606270 3.678866 2.623319 6.291563 2.115231 5.101476 2.747125 4.106142 4.028832 6.652317 2.587862 2.382915 3.609589 6.578639 7.197111 6.206194 6.353241 6.096740 1.741118 0.000000 6.814488 6.230173 7.930121 4.610257 7.972556 2.579142 1.042816 6.531483 6.158613 7.466108 4.180621 8.424801 5.946390 3.366018 8.940957 1.979082 7.422513 5.237767 5.190084 3.965597 9.507493 4.107404 4.118138 3.560552 8.860738 9.920096 9.005362 8.991829 8.299028 2.453517 3.581344 0.000000 C10H15N5O2 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 0 222.13929999999988 AuxInfo=1/0/N:15,14,11,9,12,17,10,8,16,13,7,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1/rA:32O1O1NNNNN2C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s5s9;s4;s3s10;s1s4s8;s11;s3;s6s7s14;s2s5;s9;s11;s11;s12;s4;s14;s14;s15;s15;s15;s5;s17;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5527876 0.3013277 0.1998188 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= 8778 NPrTT= 44953 LenC2= 7807 LenP2D= 25408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.36D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -812.875634289911 -812.587302432802 0.288331857109 -813.115228511175 -0.527926078373 -813.173039240877 -0.057810729703 -813.244813486502 -0.071774245624 -813.256698753297 -0.011885266796 -813.258026148467 -0.001327395170 -813.258145068547 -0.000118920080 -813.258175893046 -0.000030824499 -813.258231354479 -0.000055461433 -813.258230772529 0.000000581950 -813.258231817958 -0.000001045429 -813.258231876091 -0.000000058133 -813.258231951091 -0.000000075000 -813.258231955136 -0.000000004045 -813.258231955379 -0.000000000242 -813.258231955356 0.000000000023 -813.258231955383 -0.000000000028 -813.258231955 18 8.094631499114e+02 -4.264725596293e+03 1.458842214782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216996. IVT= 141746 IEndB= 141746 NGot= 2818572288 MDV= 2616415493 LenX= 2616415493 LenY= 2616375052 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= 20100 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= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084740. 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= 20100 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= 8.72D-15 1.01D-09 XBig12= 3.77D+02 1.20D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 1.63D+02 3.55D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 7.96D-01 8.48D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 4.72D-04 1.59D-03. 67 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 6.55D-08 2.58D-05. 9 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 5.35D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 7.45D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 462 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.512 1.492 188.071 13.344 -6.546 84.111 359.223 -14.328 357.963 38.693 -24.702 142.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1441.100S 2017-07-20T13:05:37.000+02:00 -18.74939 -18.72767 -14.06810 -14.05832 -14.01992 -14.01675 -13.96124 -10.00805 -10.00319 -9.97462 -9.95381 -9.94301 -9.94187 -9.93726 -9.93167 -9.90456 -9.90375 -0.95770 -0.94240 -0.91643 -0.87000 -0.86425 -0.83859 -0.77197 -0.74477 -0.70639 -0.67966 -0.64650 -0.61105 -0.59395 -0.55592 -0.53830 -0.52163 -0.51521 -0.50970 -0.47986 -0.46862 -0.46196 -0.43969 -0.42646 -0.42328 -0.41174 -0.39242 -0.38702 -0.38395 -0.38265 -0.37054 -0.35991 -0.35626 -0.35054 -0.33996 -0.33162 -0.32475 -0.31423 -0.30112 -0.27702 -0.21831 -0.21647 -0.21269 -0.20383 -0.20021 -0.19868 -0.18946 -0.05811 -0.04802 -0.00745 0.02594 0.03451 0.04448 0.05733 0.07083 0.08079 0.09112 0.09587 0.09781 0.10866 0.10907 0.12088 0.12140 0.13682 0.14124 0.15151 0.16195 0.16483 0.17216 0.18405 0.18740 0.19791 0.20103 0.20989 0.21940 0.23046 0.23391 0.23749 0.25275 0.25494 0.25651 0.26261 0.27563 0.29598 0.30301 0.31160 0.31491 0.31902 0.32591 0.32778 0.33323 0.33695 0.34654 0.35166 0.37011 0.37394 0.38115 0.39704 0.40660 0.41269 0.42213 0.42666 0.43234 0.43851 0.45617 0.46953 0.47449 0.48137 0.49304 0.50411 0.51012 0.51724 0.52615 0.53497 0.56214 0.58057 0.59819 0.59916 0.60719 0.61490 0.62963 0.65052 0.66859 0.67476 0.72107 0.73651 0.74755 0.76697 0.77536 0.79327 0.82453 0.82762 0.84048 0.85427 0.86889 0.87884 0.90437 0.90741 0.93295 0.93989 0.95629 0.96376 0.97421 1.00409 1.01651 1.05370 1.06315 1.07346 1.08983 1.09946 1.11166 1.12397 1.13419 1.15654 1.17502 1.18788 1.23130 1.26155 1.28535 1.35874 1.37748 1.40267 1.41033 1.48164 1.51857 1.61302 1.71394 22.31041 22.40832 22.43443 22.49261 22.53938 22.58057 22.60530 22.64239 22.65208 22.74935 31.44251 31.46512 31.48309 31.50515 31.54856 41.50143 41.57117 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 N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.304568 -0.272244 -0.143523 -0.383849 -0.371871 -0.638165 -0.333970 0.263258 -0.460904 0.343430 -0.376363 -0.395355 0.166864 -0.441671 -0.594488 0.112998 -0.081358 0.295042 0.261187 0.243140 0.258123 0.339708 0.211490 0.244741 0.254764 0.205421 0.270414 0.302550 0.171202 0.323149 0.325864 0.204985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N N N C C C C C C C C C C -0.304568 -0.272244 -0.143523 -0.044141 -0.069322 0.010848 -0.128986 0.263258 -0.165862 0.343430 0.127964 -0.137232 0.166864 0.014561 0.136110 0.112998 0.089844 0.00000 2.62659558e+00 2.98988043e-01 3.07793553e-01 2.01511954e+02 1.49193068e+00 1.88071022e+02 1.33441051e+01 -6.54633753e+00 8.41107843e+01 -31.8117 -6.1156 -0.0006 -0.0004 -0.0003 3.3357 6.1530 19.4610 26.8531 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 -31.0614 18.7439 26.6518 46.8627 55.9492 68.8452 79.9278 101.0427 131.7898 170.7880 184.8532 229.2071 252.6541 269.2392 300.1947 339.9612 383.9283 385.2999 422.4426 427.5574 441.2925 484.1375 505.8718 524.7066 560.9764 600.7463 618.2007 622.0506 647.4187 669.5774 713.6464 723.9654 749.4990 767.7704 819.8239 833.4696 837.4264 848.5197 870.6744 936.1836 976.9763 981.5116 1009.1761 1048.4404 1058.5923 1073.1548 1088.8577 1107.2482 1120.4813 1138.1146 1180.3766 1189.3354 1207.4857 1230.6469 1264.9204 1302.2034 1340.3861 1355.2362 1362.9095 1374.6990 1396.1626 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