Gaussian 09 GINC-KIMIK2027 CBGUSER 000005542 EM64L-G09RevD.01 14-Apr-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 190.13719999999995 0 1 AuxInfo=1/0/N:8,6,5,7,9,10,11,12,13,14,15,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:32O1N2NN2CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s5;s5;s6;s7;s9;s10;s11;s12;s13;s2s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1043.inp" -scrdir="/scratch/" chk=000005542.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005542 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 14 14 14 12 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 1 1 15.9949146 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 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 0 2 2 2 0 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 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 2 2 3 3 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 3 15 4 32 6 7 16 17 8 18 19 9 20 21 22 23 10 24 11 25 26 12 27 13 28 14 29 15 30 31 1.2354 1.3451 1.294 1.2998 1.0189 1.5309 1.5014 1.0971 1.0968 1.5226 1.0971 1.097 1.3415 1.0871 1.0947 1.0946 1.0944 1.5006 1.0877 1.5017 1.0967 1.0967 1.3416 1.0883 1.4459 1.0872 1.3387 1.0873 1.478 1.0843 1.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 4 1 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 21 21 22 7 7 10 9 9 9 11 11 25 10 10 12 11 11 13 12 12 14 13 13 15 2 2 14 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 4 32 32 3 7 16 17 16 17 17 8 18 19 18 19 19 9 20 20 21 22 23 22 23 23 10 24 24 11 25 26 25 26 26 12 27 27 13 28 28 14 29 29 15 30 30 14 31 31 113.0955 111.7247 113.8235 110.8507 109.9424 112.8707 109.2026 109.2991 110.5274 108.2045 106.5284 113.2283 109.56 109.6351 108.6984 108.7838 106.7227 123.7543 116.7268 119.513 110.8706 110.8583 110.3232 108.3206 108.1809 108.1921 123.7335 119.318 116.9408 111.5118 110.946 108.3575 108.3415 110.9847 106.5969 123.567 116.6587 119.7671 123.1752 119.5335 117.2908 122.6542 116.9994 120.3464 118.9049 122.9374 118.1577 121.5823 122.4766 115.9407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 3 3 2 32 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 20 20 7 7 7 24 24 24 9 9 25 25 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 15 15 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 32 14 31 1 1 8 18 19 8 18 19 8 18 19 9 20 9 20 9 20 21 22 23 21 22 23 21 22 23 10 24 10 24 11 25 26 11 25 26 12 27 12 27 12 27 13 28 13 28 14 29 14 29 15 30 15 30 2 31 2 31 -157.0696 -30.5735 179.8851 -0.3742 150.001 21.9012 179.3128 57.798 -59.0083 55.952 -65.5629 177.6308 -60.2254 178.2597 61.4534 -119.7914 61.1052 2.8321 -176.2713 119.1228 -59.9806 -60.252 60.0977 179.9258 61.7457 -177.9046 -58.0765 177.5929 -62.0574 57.7708 -179.9055 1.1376 -0.8258 -179.7826 119.7374 -1.1296 -117.8262 -61.2828 177.8502 61.1535 120.2486 -60.7321 -117.3744 61.6449 -0.6655 178.3538 179.8169 -0.4455 0.8266 -179.4358 179.9999 0.0185 0.2567 -179.7247 -179.9424 0.0145 0.0385 179.9953 179.8391 0.0824 -0.1198 -179.8766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 192 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= 7750 NPrTT= 39147 LenC2= 5800 LenP2D= 18838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.24D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00454 0.00636 0.00746 0.00757 0.01059 0.01482 0.01618 0.01623 0.01636 0.01793 0.02014 0.02147 0.02185 0.02222 0.02587 0.02826 0.02859 0.02863 0.02924 0.03162 0.03588 0.04092 0.04871 0.05062 0.05482 0.05540 0.05590 0.06520 0.08320 0.09387 0.09899 0.12189 0.12523 0.12898 0.13239 0.15854 0.15995 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16047 0.16081 0.20776 0.21435 0.21918 0.21958 0.21982 0.21998 0.22001 0.22010 0.22090 0.22283 0.22541 0.25639 0.29211 0.30340 0.32210 0.32227 0.32646 0.33004 0.33887 0.34006 0.34012 0.34021 0.34030 0.34067 0.34232 0.34284 0.34306 0.34514 0.35023 0.35075 0.35125 0.35136 0.35165 0.35462 0.38422 0.39409 0.44689 0.53235 0.56592 0.57269 0.58142 0.66629 0.75099 0.86488 RFO step: Lambda=-4.03320799D-07. 1 2 3 0.00138285 0.00000157 0.00000000 0.00000084 0.00000027 0.00000027 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 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 2.43002 2.59470 2.51333 2.63965 1.97659 2.93637 2.86019 2.09340 2.09993 2.91718 2.09275 2.09535 2.56825 2.08443 2.09058 2.09111 2.08868 2.87997 2.07991 2.86150 2.09651 2.09472 2.59280 2.08106 2.74162 2.07927 2.60943 2.08156 2.72443 2.07345 2.09611 2.03208 2.06685 2.16877 2.04756 1.93718 1.97140 1.91021 1.88590 1.91891 1.91262 1.86129 1.96152 1.90191 1.90553 1.91984 1.91452 1.85753 2.18584 2.02495 2.07226 1.93741 1.93808 1.94394 1.87862 1.88132 1.88177 2.17849 2.08386 2.02078 1.95189 1.89597 1.92261 1.91480 1.90722 1.86950 2.18088 2.02303 2.07897 2.16057 2.07724 2.04538 2.16752 2.04025 2.07542 2.14588 2.10477 2.03254 2.09221 2.13367 2.05730 3.14098 0.00148 -3.13836 -0.00015 -3.14042 -0.00077 -3.10455 1.04602 -0.97616 1.03454 -1.09807 -3.12026 -0.98583 -3.11844 1.14256 -2.09828 1.02555 0.04096 -3.11839 2.08136 -1.07800 -1.04163 1.04755 -3.13811 1.08079 -3.11322 -1.01570 3.11828 -1.07573 1.02180 3.13367 -0.02025 0.01028 3.13955 2.07302 -0.04289 -2.08558 -1.05665 3.11063 1.06794 2.08470 -1.02973 -2.09352 1.07525 -0.04872 3.12004 -3.12318 0.01787 -0.00956 3.13149 -3.13563 0.00729 0.00649 -3.13377 -3.13820 0.00169 0.00204 -3.14126 3.13726 -0.00110 -0.00270 -3.14105 -0.00023 -0.00008 0.00004 0.00024 -0.00019 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00006 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00007 -0.00002 -0.00003 -0.00002 -0.00010 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00009 0.00006 0.00003 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00006 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00003 0.00004 -0.00003 -0.00007 -0.00005 -0.00006 0.00019 0.00023 -0.00005 -0.00005 0.00000 0.00000 -0.00008 0.00001 0.00000 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00001 -0.00004 -0.00001 0.00001 -0.00008 0.00001 -0.00006 0.00002 -0.00003 -0.00001 0.00015 -0.00002 0.00002 0.00033 0.00020 0.00004 -0.00023 -0.00040 -0.00004 0.00004 0.00007 0.00002 -0.00010 0.00001 -0.00001 0.00004 0.00003 -0.00004 -0.00005 0.00001 -0.00007 0.00003 0.00003 0.00001 0.00000 -0.00009 0.00003 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00006 0.00006 -0.00006 -0.00004 0.00007 0.00004 -0.00008 0.00004 0.00004 -0.00006 0.00004 0.00001 -0.00008 0.00001 0.00006 -0.00005 0.00006 -0.00001 0.00015 -0.00010 -0.00005 0.00010 -0.00071 -0.00047 0.00023 -0.00037 0.00039 0.00024 0.00025 0.00020 0.00021 0.00023 0.00017 0.00014 0.00016 0.00010 -0.00020 -0.00013 -0.00016 -0.00010 -0.00020 -0.00013 0.00013 0.00018 0.00016 0.00016 0.00020 0.00019 0.00013 0.00017 0.00016 0.00004 0.00010 -0.00003 0.00003 -0.00010 -0.00004 -0.00010 -0.00016 -0.00010 -0.00015 -0.00024 -0.00023 -0.00024 -0.00023 -0.00017 -0.00016 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 0.00002 -0.00004 0.00004 0.00005 0.00003 -0.00002 -0.00005 0.00048 -0.00019 0.00051 -0.00016 -0.00031 -0.00052 -0.00004 0.00072 -0.00033 -0.00009 0.00005 -0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00003 -0.00003 0.00003 -0.00004 -0.00005 -0.00002 -0.00005 0.00004 -0.00005 -0.00011 -0.00003 -0.00007 -0.00001 -0.00004 0.00005 -0.00035 0.00047 -0.00011 0.00040 0.00007 0.00000 -0.00001 -0.00005 0.00004 -0.00005 0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00006 -0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00005 -0.00010 -0.00001 0.00003 0.00009 -0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00007 0.00003 -0.00010 -0.00003 -0.00005 0.00008 -0.00001 0.00011 -0.00010 -0.00020 -0.00095 -0.00141 0.00079 -0.00010 0.00060 -0.00058 -0.00063 -0.00058 -0.00056 -0.00060 -0.00055 -0.00049 -0.00053 -0.00049 -0.00044 -0.00052 -0.00044 -0.00052 -0.00051 -0.00059 0.00027 0.00022 0.00025 0.00031 0.00026 0.00029 0.00027 0.00022 0.00025 0.00007 -0.00010 0.00016 -0.00001 -0.00036 -0.00040 -0.00046 -0.00019 -0.00024 -0.00029 -0.00120 -0.00108 -0.00122 -0.00110 -0.00114 -0.00103 0.00006 0.00021 -0.00006 0.00009 0.00003 0.00007 -0.00012 -0.00008 0.00021 0.00016 0.00017 0.00011 0.00130 -0.00080 0.00135 -0.00075 -0.00038 -0.00057 -0.00011 0.00091 -0.00010 -0.00014 0.00000 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00005 -0.00005 -0.00010 -0.00004 -0.00002 -0.00004 -0.00014 -0.00004 0.00008 -0.00003 -0.00002 0.00038 -0.00016 0.00050 -0.00034 0.00001 0.00003 0.00003 0.00007 -0.00004 -0.00006 -0.00004 0.00004 0.00005 0.00001 -0.00003 -0.00006 -0.00002 -0.00004 -0.00001 0.00005 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00015 0.00004 -0.00003 0.00005 0.00002 0.00008 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00008 0.00001 0.00007 0.00014 0.00001 -0.00014 -0.00010 -0.00167 -0.00188 0.00102 -0.00047 0.00099 -0.00035 -0.00037 -0.00038 -0.00035 -0.00037 -0.00038 -0.00035 -0.00038 -0.00039 -0.00064 -0.00066 -0.00060 -0.00062 -0.00070 -0.00072 0.00040 0.00040 0.00041 0.00047 0.00047 0.00048 0.00040 0.00040 0.00041 0.00011 0.00000 0.00013 0.00002 -0.00046 -0.00045 -0.00055 -0.00035 -0.00034 -0.00045 -0.00144 -0.00132 -0.00145 -0.00133 -0.00131 -0.00119 0.00006 0.00020 -0.00007 0.00007 -0.00002 0.00010 -0.00016 -0.00004 0.00026 0.00018 0.00014 0.00006 0.00178 -0.00099 0.00186 -0.00091 2.42965 2.59413 2.51322 2.64055 1.97649 2.93623 2.86019 2.09338 2.09991 2.91713 2.09273 2.09533 2.56818 2.08439 2.09055 2.09108 2.08865 2.87993 2.07989 2.86150 2.09646 2.09467 2.59271 2.08102 2.74161 2.07923 2.60929 2.08152 2.72451 2.07343 2.09609 2.03246 2.06670 2.16927 2.04722 1.93719 1.97143 1.91024 1.88597 1.91888 1.91256 1.86125 1.96156 1.90196 1.90554 1.91981 1.91446 1.85752 2.18580 2.02495 2.07231 1.93739 1.93809 1.94391 1.87863 1.88133 1.88180 2.17850 2.08388 2.02075 1.95174 1.89601 1.92258 1.91485 1.90725 1.86958 2.18083 2.02305 2.07899 2.16057 2.07724 2.04537 2.16751 2.04029 2.07538 2.14580 2.10478 2.03261 2.09235 2.13368 2.05716 3.14088 -0.00019 -3.14024 0.00086 -3.14089 0.00022 -3.10490 1.04565 -0.97654 1.03419 -1.09844 -3.12064 -0.98618 -3.11882 1.14217 -2.09892 1.02489 0.04036 -3.11901 2.08065 -1.07872 -1.04123 1.04795 -3.13770 1.08126 -3.11275 -1.01522 3.11868 -1.07533 1.02220 3.13378 -0.02025 0.01041 3.13957 2.07256 -0.04333 -2.08613 -1.05700 3.11030 1.06750 2.08326 -1.03104 -2.09497 1.07392 -0.05004 3.11885 -3.12312 0.01807 -0.00963 3.13156 -3.13566 0.00739 0.00633 -3.13381 -3.13793 0.00187 0.00218 -3.14120 3.13904 -0.00209 -0.00084 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000041 0.005130 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.461471e-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 1 2 2 3 3 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 3 15 4 32 6 7 16 17 8 18 19 9 20 21 22 23 10 24 11 25 26 12 27 13 28 14 29 15 30 31 1.2859 1.3731 1.33 1.3968 1.046 1.5539 1.5135 1.1078 1.1112 1.5437 1.1074 1.1088 1.3591 1.103 1.1063 1.1066 1.1053 1.524 1.1006 1.5142 1.1094 1.1085 1.3721 1.1013 1.4508 1.1003 1.3809 1.1015 1.4417 1.0972 1.1092 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 3 2 2 4 1 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 21 21 22 7 7 10 9 9 9 11 11 25 10 10 12 11 11 13 12 12 14 13 13 15 2 2 14 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 4 32 32 3 7 16 17 16 17 17 8 18 19 18 19 19 9 20 20 21 22 23 22 23 23 10 24 24 11 25 26 25 26 26 12 27 27 13 28 28 14 29 29 15 30 30 14 31 31 116.4295 118.4219 124.2614 117.3166 110.9925 112.953 109.447 108.0542 109.9456 109.5848 106.6442 112.3869 108.9714 109.1788 109.9989 109.6936 106.4289 125.2391 116.0213 118.732 111.0054 111.044 111.3795 107.6369 107.7914 107.8177 124.818 119.3966 115.7819 111.8351 108.6312 110.1573 109.7102 109.2759 107.1142 124.9551 115.9108 119.1162 123.7913 119.0171 117.1915 124.1895 116.8979 118.9126 122.9496 120.5943 116.456 119.8748 122.2502 117.8748 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 3 3 2 32 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 20 20 7 7 7 24 24 24 9 9 25 25 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 15 15 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 32 14 31 1 1 8 18 19 8 18 19 8 18 19 9 20 9 20 9 20 21 22 23 21 22 23 21 22 23 10 24 10 24 11 25 26 11 25 26 12 27 12 27 12 27 13 28 13 28 14 29 14 29 15 30 15 30 2 31 2 179.9649 0.0846 -179.8149 -0.0089 -179.9329 -0.0443 -177.8778 59.9326 -55.9301 59.2748 -62.9148 -178.7775 -56.4836 -178.6733 65.464 -120.2225 58.7597 2.3469 -178.6708 119.2529 -61.7648 -59.681 60.0202 -179.8007 61.9245 -178.3743 -58.1952 178.6643 -61.6345 58.5445 179.5461 -1.1603 0.5891 179.8827 118.7751 -2.4573 -119.4948 -60.5414 178.2262 61.1887 119.4443 -58.999 -119.9496 61.6071 -2.7916 178.7651 -178.9452 1.0239 -0.5479 179.4211 -179.6586 0.4176 0.3718 -179.552 -179.8055 0.0968 0.1169 -179.9808 179.7515 -0.0629 -0.1545 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13719999999995 AuxInfo=1/0/N:8,6,5,7,9,10,11,12,13,14,15,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:32O1N2NN2CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s5;s5;s6;s7;s9;s10;s11;s12;s13;s2s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.216773 0.000000 2.076289 1.345110 0.000000 1.235382 2.189308 1.299789 0.000000 13.430844 10.512247 11.463895 12.644256 0.000000 14.785679 11.804857 12.816967 13.963390 1.530903 0.000000 12.387328 9.472084 10.468674 11.608379 1.501431 2.526782 0.000000 15.887998 12.917772 13.888022 15.063390 2.549617 1.522585 3.887577 0.000000 11.262905 8.266027 9.315013 10.427907 2.508398 3.587850 1.341470 4.883540 0.000000 10.327186 7.367812 8.466526 9.505865 3.909708 4.863785 2.507424 6.261153 1.500614 0.000000 8.933374 6.047301 7.072843 8.158975 4.817633 6.014706 3.544237 7.308997 2.481858 1.501703 0.000000 7.861565 4.861758 5.983482 7.006740 5.967397 7.133818 4.750828 8.398688 3.546310 2.506598 1.341633 0.000000 6.511646 3.609465 4.625169 5.713504 7.042206 8.324640 5.913529 9.517240 4.766450 3.852159 2.452261 1.445896 0.000000 5.498865 2.421238 3.601374 4.580269 8.222349 9.465331 7.113348 10.642607 5.896291 4.950216 3.672403 2.443685 1.338716 0.000000 4.139313 1.294044 2.202145 3.311955 9.348311 10.671670 8.301103 11.793338 7.140260 6.264400 4.878234 3.786000 2.426813 1.478005 0.000000 13.177142 10.216888 11.162394 12.347936 1.097122 2.156897 2.147838 2.760290 2.633505 4.133355 4.887089 5.889821 6.899725 8.001966 9.100305 0.000000 13.603309 10.814365 11.673545 12.892391 1.096847 2.157930 2.118099 2.794705 3.188431 4.492658 5.194160 6.412961 7.348606 8.589558 9.603992 1.758252 0.000000 14.745312 11.679542 12.764669 13.861281 2.161462 1.097105 2.759944 2.143115 3.532759 4.708866 5.986524 6.987077 8.267397 9.321539 10.607841 2.521773 3.064412 0.000000 15.154088 12.233196 13.238844 14.375510 2.162342 1.096998 2.770366 2.144136 3.995749 5.070263 6.274799 7.468189 8.675710 9.861147 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3.704837 4.492656 3.065156 4.763193 5.401978 5.771303 0.000000 10.766797 7.944111 9.006669 10.018290 4.140159 4.949365 2.639311 6.422937 2.152068 1.096748 2.120027 3.178785 4.431947 5.557510 6.821593 4.620084 4.615500 4.866818 4.913615 2.396852 6.757956 6.791895 7.079026 3.108848 0.000000 10.412970 7.362781 8.558098 9.510839 4.490618 5.232110 3.182052 6.628470 2.119280 1.096742 2.153504 2.637972 4.083002 4.961032 6.381724 4.618390 5.241097 4.846222 5.489208 3.450516 6.723512 7.204376 7.259549 2.553421 1.758651 0.000000 8.922876 6.237034 7.106464 8.261136 4.789022 6.112235 3.616899 7.337458 2.832025 2.214991 1.088339 2.105782 2.686357 4.019840 4.982205 4.917004 4.932855 6.276372 6.318520 3.796316 7.453924 7.488091 8.238020 3.243627 2.553596 3.108599 0.000000 8.115121 5.016524 6.260375 7.161428 6.300316 7.314888 5.083793 8.598533 3.810999 2.725023 2.102356 1.087174 2.171187 2.671558 4.142042 6.182920 6.897682 7.004767 7.681136 5.445750 8.526890 9.094300 9.346992 3.813490 3.442333 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4.870816 8.660272 9.831104 7.517385 11.059563 6.220991 5.217401 4.133877 2.766374 2.157056 1.097224 2.166082 8.410242 9.158404 9.579319 10.207021 7.915686 10.911628 11.468468 11.902799 6.022969 5.904809 4.971406 4.711024 2.540457 3.123002 0.000000 4.617695 2.138618 2.549748 3.943717 9.455149 10.872040 8.440002 11.969364 7.366653 6.570270 5.086946 4.167095 2.717210 2.191855 1.109214 9.242257 9.601095 10.928925 11.202951 8.774364 11.848240 12.102221 12.952686 7.226869 7.111356 6.834654 4.961514 4.746580 2.475053 3.138628 0.000000 2.353199 2.143915 1.045966 2.094321 11.739050 13.161281 10.761728 14.220498 9.653229 8.848378 7.392772 6.359765 4.944208 4.014297 2.574669 11.455782 11.884275 13.186836 13.529888 11.120890 14.033943 14.358041 15.212037 9.433684 9.403581 9.008131 7.313338 6.747496 4.826756 4.571722 2.352228 0.000000 2.9501052 0.0885788 0.0871184 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= 165 166 166 166 166 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 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= 7750 NPrTT= 39147 LenC2= 5736 LenP2D= 18549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.24D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 164 164 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -667.405363760988 -667.271477719035 0.133886041953 -667.565514907034 -0.294037187999 -667.490380410673 0.075134496361 -667.722398847868 -0.232018437195 -667.754949649157 -0.032550801289 -667.760957137392 -0.006007488235 -667.762895480049 -0.001938342657 -667.762971320355 -0.000075840306 -667.763003665903 -0.000032345548 -667.763006068022 -0.000002402119 -667.763030691097 -0.000024623075 -667.763030704066 -0.000000012968 -667.763030767132 -0.000000063066 -667.763030831165 -0.000000064033 -667.763030860868 -0.000000029703 -667.763030861546 -0.000000000677 -667.763030861589 -0.000000000043 -667.763030861589 0.000000000000 -667.763030862 19 6.658311742648e+02 -3.184259208689e+03 1.035940120765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79217145e+00 1.92005069e-02 -8.50417550e-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 7 7 7 6 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 1 1 0.063860000 -0.001110858 -0.047408944 -0.030330986 -0.003743784 0.038501088 -0.042763006 -0.000068712 -0.018583337 0.048263285 -0.012901962 0.063531693 0.001483099 -0.001787805 -0.000929891 -0.002615918 -0.002974530 0.000881258 -0.008483011 0.008720210 -0.001413260 -0.001981555 0.001324372 -0.000184469 0.002928655 -0.004393418 0.000621745 0.003288623 0.000200347 0.000410913 -0.017508951 -0.005263272 -0.004456915 0.018128869 0.003360410 0.004585475 -0.031264013 -0.005126775 -0.005666438 0.050873248 0.013745105 -0.003360722 -0.046808084 -0.012051085 0.006532103 0.003346638 0.004297766 0.004216204 -0.003717653 0.005157974 -0.007454517 0.002678278 -0.004409152 0.005024136 -0.001142586 -0.006467578 -0.004408914 -0.002275647 -0.007347501 -0.005940363 0.001104536 0.005830533 0.004463265 -0.002105834 0.004583809 -0.005816431 -0.006919679 -0.001033012 0.002251137 0.003127013 0.005737096 0.004941948 -0.006275972 -0.004143198 -0.004830141 0.005428403 -0.004127850 0.005908397 -0.001400945 0.004355523 -0.006756119 0.000413019 -0.003666721 0.007374163 0.000223570 0.004108572 -0.007591015 0.001299691 -0.002977690 0.006616368 -0.000815262 0.000947023 -0.002597123 -0.000037825 0.021226164 -0.028461293 0.063860000 0.016729080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.805718505654 -667.805736061540 -0.000017555887 -667.805729348407 0.000006713134 -667.805737040189 -0.000007691782 -667.805737452377 -0.000000412188 -667.805737498669 -0.000000046293 -667.805737502030 -0.000000003360 -667.805737502645 -0.000000000616 -667.805737502998 -0.000000000353 -667.805737502993 0.000000000005 -667.805737503 10 6.645298452730e+02 -3.145428550916e+03 1.017463170396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 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 -18.788076 -14.119177 -14.099116 -14.061104 -9.964826 -9.934202 -9.927817 -9.927745 -9.923392 -9.917184 -9.909426 -9.908141 -9.901451 -9.898146 -9.886631 -1.055344 -0.953224 -0.804792 -0.761513 -0.740482 -0.719586 -0.690136 -0.656227 -0.624966 -0.603035 -0.585056 -0.537917 -0.524288 -0.523226 -0.501346 -0.497350 -0.452104 -0.433470 -0.424306 -0.423523 -0.421420 -0.399392 -0.389563 -0.381974 -0.363884 -0.354680 -0.353585 -0.341421 -0.336919 -0.332838 -0.327321 -0.318035 -0.307802 -0.301328 -0.295205 -0.287927 -0.257580 -0.256509 -0.223177 -0.200082 -0.196879 -0.121402 -0.084462 -0.033488 -0.014928 0.018022 0.040309 0.076069 0.079220 0.090168 0.094853 0.096033 0.109317 0.112656 0.115523 0.124505 0.126718 0.136434 0.141820 0.146314 0.150913 0.161620 0.165753 0.170079 0.177180 0.183410 0.202672 0.206654 0.211679 0.215283 0.238650 0.245658 0.251192 0.254007 0.260542 0.272507 0.275504 0.276872 0.282661 0.291826 0.297515 0.300705 0.306616 0.320914 0.328379 0.332507 0.351148 0.359937 0.364320 0.368838 0.378649 0.388187 0.394342 0.405620 0.417094 0.420735 0.422452 0.434678 0.438475 0.445298 0.448061 0.456583 0.466120 0.480734 0.484082 0.503523 0.521643 0.532881 0.543600 0.553527 0.559952 0.569220 0.580283 0.605853 0.619070 0.638392 0.639221 0.683985 0.691126 0.699484 0.721129 0.751050 0.799261 0.832008 0.845359 0.867457 0.869268 0.899394 0.931773 0.941595 0.961419 0.978679 0.992552 1.008634 1.023453 1.044927 1.073483 1.081273 1.099348 1.105578 1.124266 1.143219 1.164251 1.215128 1.231672 1.254881 1.294927 1.333825 1.350974 1.352738 1.365172 1.394216 1.453152 1.564980 22.309923 22.410330 22.455669 22.526304 22.542841 22.613215 22.635604 22.657213 22.693252 22.717343 22.731915 31.243766 31.376856 31.486006 41.450656 29.117639 22.049563 22.044534 22.046977 15.955006 15.955713 15.955051 15.956268 15.955497 15.956848 15.956246 15.956966 15.957776 15.959198 15.957749 2.420269 2.221392 2.151847 1.545388 1.505901 1.486374 1.580002 1.624386 1.900320 1.674642 1.595831 1.592484 1.430959 1.092729 1.163092 1.294416 2.139447 1.239943 1.522373 1.550145 0.930069 1.190910 1.033564 1.336455 1.082949 1.270084 1.540230 1.151812 1.233520 2.099249 1.157447 1.148745 1.255326 1.159870 1.336127 1.078977 1.854176 1.513890 1.213145 1.623708 2.541700 2.042299 2.089293 1.513235 1.559562 1.277469 1.517328 1.510356 1.161166 0.948939 1.311895 1.122441 1.415024 2.260634 1.190620 1.340628 1.325746 1.140868 1.095778 1.226155 1.654171 1.241708 1.460724 1.079595 1.049008 1.264399 1.305088 1.443747 1.917317 1.907796 1.362196 1.448372 1.314687 1.722396 1.221974 1.303241 1.291568 1.501900 1.432090 1.382033 1.287617 1.153546 1.097797 1.511451 1.536901 1.426488 1.468205 1.785853 1.862491 1.769699 1.732099 2.033104 1.824660 1.759507 1.953895 2.001101 2.272989 2.165867 1.903391 1.689424 1.921393 2.238613 2.287241 2.454427 2.570254 2.454244 1.708732 2.041072 1.957393 2.205675 2.040432 2.022572 2.254406 2.289702 2.509681 2.889177 2.172363 2.254493 2.483667 2.262414 2.230362 2.528589 2.626705 2.983371 2.935912 2.977991 2.879828 2.991724 2.914178 2.924304 2.669276 3.092429 2.768353 2.636933 2.618894 2.586559 2.960436 2.876440 2.697431 2.554048 2.892150 2.675694 2.665741 2.818667 3.216392 2.844496 2.806702 2.800981 2.876512 2.779170 2.749529 2.695387 3.803042 4.838559 57.407768 57.403708 57.403617 57.410409 57.401849 57.402572 57.391723 57.374637 57.394267 57.392047 57.390242 80.109337 80.067536 80.048784 105.850589 6.645298452730D+02 PT1226.700S 2017-04-14T03:04:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N C 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 H H -0.261455 0.028239 -0.207030 0.109521 -0.438050 -0.356489 -0.185949 -0.689491 -0.197058 -0.560402 -0.159217 -0.222262 -0.173822 -0.236816 -0.287697 0.203756 0.200259 0.214951 0.200699 0.238381 0.212770 0.210605 0.220929 0.254014 0.219103 0.216454 0.246377 0.243489 0.227868 0.270705 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13274 0.85893 0.99040 0.92946 1.10037 1.00329 1.18895 0.32120 0.34827 0.38664 1.15994 0.83010 0.90682 0.77321 0.86264 0.90627 1.08618 -0.04771 0.24263 0.24258 1.15944 0.83085 0.86621 0.69599 0.93088 1.09961 0.99264 0.07828 0.38439 0.27899 1.16059 0.82951 0.97377 0.84732 0.80189 0.83420 1.02237 0.02452 0.19581 0.19073 1.17429 0.81423 0.72697 0.64229 0.87030 0.88147 0.91463 0.09107 0.13340 0.18316 1.17433 0.81431 0.72675 0.60087 0.84803 0.88181 0.91470 0.05423 0.12964 0.20376 1.17449 0.81409 0.75885 0.47909 0.88820 0.86266 0.81845 0.05923 0.13049 0.18464 1.17426 0.81438 0.72533 0.68399 0.89439 0.88886 0.91715 0.18416 0.17624 0.22576 1.17448 0.81410 0.75479 0.48513 0.88002 0.86071 0.83176 0.04950 0.14243 0.19733 1.17425 0.81419 0.72642 0.68440 0.87750 0.88754 0.92203 0.12684 0.14425 0.19223 1.17451 0.81404 0.76122 0.50153 0.90496 0.76159 0.88539 -0.00055 0.20295 0.14029 1.17443 0.81409 0.76113 0.48417 0.91118 0.79801 0.89781 0.03183 0.21194 0.13062 1.17446 0.81406 0.76527 0.49584 0.91949 0.77495 0.89182 0.03232 0.20768 0.11042 1.17440 0.81411 0.76027 0.49478 0.90441 0.79906 0.90680 0.03150 0.20063 0.12816 1.17442 0.81418 0.77503 0.46725 0.88455 0.81556 0.89036 0.01881 0.21797 0.17701 0.51309 0.28353 0.50966 0.29487 0.51345 0.27407 0.51427 0.28869 0.51548 0.26108 0.51084 0.27742 0.51050 0.28079 0.51095 0.26956 0.51511 0.24123 0.50809 0.27761 0.50993 0.27673 0.51447 0.24826 0.51386 0.25042 0.51381 0.26578 0.51020 0.22986 0.51188 0.27636 0.47974 0.23599 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 N N N C 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 H H -0.260231 0.037339 -0.317265 0.119287 -0.431803 -0.348428 -0.170193 -0.684517 -0.190251 -0.549649 -0.145925 -0.215204 -0.186328 -0.214121 -0.235143 0.203387 0.195470 0.212475 0.197047 0.223438 0.211735 0.208712 0.219490 0.243659 0.214301 0.213336 0.237277 0.235722 0.220410 0.259940 0.211762 0.284268 0.00000 -2.97057558e+00 -2.05197497e-02 -1.04298445e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5504 -0.0522 -2.6510 8.0025 -143.1921 -90.9911 -87.7998 -0.9619 -11.9844 -2.0857 -35.8644 16.3365 19.5279 -0.9619 -11.9844 -2.0857 -539.5230 -2.7340 -5.8338 17.5695 -36.0140 -86.1062 22.5476 -0.8126 1.8680 -10.2292 -19198.6411 -479.4840 -209.5038 -427.4903 -369.8906 26.7834 -1.3322 -38.9391 -8.9014 -2555.4141 -2466.9780 -106.4546 10.1826 -0.4103 11.9145 0 -667.8057375 5.935E-9 7.213E-5 -26.6643263,12.1458101,14.5185163,-0.7151202,-8.9101208,-1.5506991 C01 [X(C11H17N3O1)] -2.9705756 -0.0205197 -1.0429845 @ -0.000128474 -0.000110693 0.000172409 0.000143510 -0.000019777 -0.000021227 -0.000326113 0.000095800 -0.000265338 0.000345839 0.000094632 -0.000079743 -0.000019473 -0.000001611 0.000005071 0.000016352 0.000007890 0.000007914 0.000039041 -0.000007886 0.000003045 -0.000000572 -0.000000159 0.000002899 -0.000025316 0.000009940 -0.000003419 -0.000004372 -0.000020630 0.000009699 0.000039961 0.000008092 0.000010072 -0.000039667 0.000029522 -0.000008808 0.000046144 -0.000032966 0.000044370 -0.000077817 -0.000048664 -0.000062761 -0.000040452 0.000159498 0.000025349 -0.000005536 -0.000003931 -0.000007685 0.000009695 -0.000009041 0.000015599 -0.000007305 0.000004822 -0.000011792 -0.000000536 0.000016386 0.000006774 0.000000424 0.000009753 0.000015314 0.000003425 -0.000012828 -0.000007977 0.000005551 -0.000008319 0.000014564 0.000016492 0.000004228 -0.000003328 -0.000000662 -0.000007800 -0.000008521 0.000001893 0.000016614 0.000008480 -0.000004940 0.000009562 -0.000017246 0.000005830 -0.000013388 0.000012517 -0.000002137 0.000004211 -0.000019221 0.000010048 -0.000008582 0.000008478 -0.000017282 0.000000178 -0.000009833 -0.000001882 -0.000053722 0.000005211 0.000018329 -0.000111133 0.000159133 190.13719999999995 AuxInfo=1/0/N:8,6,5,7,9,10,11,12,13,14,15,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:32O1N2NN2CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s5;s5;s6;s7;s9;s10;s11;s12;s13;s2s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000005542 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:8,6,5,7,9,10,11,12,13,14,15,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:32O1N2NN2CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s5;s5;s6;s7;s9;s10;s11;s12;s13;s2s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1618.inp" -scrdir="/scratch/" chk=000005542-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005542 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 14 14 14 12 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 1 1 15.9949146 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 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 0 2 2 2 0 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 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| 0.000347 0.000073 0.029525 0.010708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.640175e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.6297841291 184 428 184 56 56 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 0 190.13719999999995 AuxInfo=1/0/N:8,6,5,7,9,10,11,12,13,14,15,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:32O1N2NN2CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s5;s5;s6;s7;s9;s10;s11;s12;s13;s2s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.479131 0.000000 2.211722 1.373058 0.000000 1.285914 2.379534 1.396841 0.000000 13.872556 10.656985 11.716116 12.960440 0.000000 15.258215 11.970655 13.085180 14.299611 1.553860 0.000000 12.893025 9.598003 10.701044 11.946138 1.513545 2.557267 0.000000 16.317208 13.111300 14.181256 15.395105 2.573838 1.543706 3.926800 0.000000 11.714699 8.371446 9.519957 10.725309 2.551783 3.648241 1.359059 4.969315 0.000000 10.868917 7.462523 8.657875 9.841800 3.976497 4.941346 2.556340 6.364220 1.524012 0.000000 9.477749 6.139268 7.268045 8.505564 4.893879 6.103938 3.595608 7.421310 2.516384 1.514239 0.000000 8.318559 4.902085 6.109947 7.281401 6.071227 7.260501 4.834807 8.551507 3.612565 2.560494 1.372052 0.000000 6.988074 3.673920 4.777866 6.025080 7.135483 8.442331 5.987900 9.656409 4.828112 3.907361 2.490293 1.450803 0.000000 5.833877 2.399504 3.635996 4.778820 8.367743 9.641805 7.243127 10.842819 6.013856 5.063079 3.761495 2.502610 1.380850 0.000000 4.508418 1.329997 2.297785 3.573521 9.490246 10.838749 8.426039 11.982135 7.250267 6.368005 4.970306 3.832680 2.480091 1.441708 0.000000 13.527742 10.360387 11.408985 12.615850 1.107781 2.188114 2.159148 2.812140 2.676848 4.200277 4.972186 5.995784 6.998629 8.148829 9.244194 0.000000 14.086785 10.982764 11.958098 13.248495 1.111233 2.172461 2.157130 2.769351 3.254835 4.586594 5.294931 6.534897 7.456995 8.744359 9.762100 1.779664 0.000000 15.198909 11.845458 13.023041 14.180295 2.181685 1.107436 2.801305 2.186043 3.597259 4.795421 6.084588 7.124934 8.397591 9.513318 10.782875 2.530312 3.086290 0.000000 15.666862 12.360124 13.474480 14.713258 2.185402 1.108814 2.774128 2.183148 4.016962 5.099558 6.315977 7.548707 8.749565 9.993951 11.197245 3.099269 2.532398 1.774955 0.000000 13.284355 9.990136 11.084184 12.348386 2.229872 2.887297 1.103032 4.316873 2.122494 2.774061 3.859593 5.171590 6.325828 7.617173 8.793410 3.126177 2.591006 3.208967 2.656458 0.000000 16.071672 12.918371 13.975382 15.152993 2.836211 2.198006 4.256161 1.106289 5.077417 6.549598 7.518332 8.544290 9.602318 10.721709 11.835083 2.622783 3.125994 2.552594 3.109090 4.875050 0.000000 16.516840 13.393646 14.398664 15.654959 2.839597 2.198706 4.237020 1.106567 5.383485 6.774835 7.706393 8.901336 9.912241 11.151692 12.215078 3.179791 2.578672 3.111221 2.547530 4.526391 1.786108 0.000000 17.289033 14.036141 15.140290 16.337514 3.539016 2.201968 4.750848 1.105281 5.799159 7.118272 8.281819 9.403377 10.571006 11.742132 12.925314 3.825912 3.789386 2.533903 2.532092 5.013920 1.786829 1.787352 0.000000 11.428496 8.129089 9.270717 10.435273 2.786528 3.933450 2.127656 5.047437 1.100642 2.234542 2.858634 3.668847 4.786190 5.859856 7.067484 2.447744 3.532422 3.800078 4.553169 3.100448 4.912305 5.518482 5.922553 0.000000 11.457867 8.088947 9.253753 10.455821 4.168756 4.975689 2.655620 6.468104 2.152619 1.109427 2.157988 3.268194 4.526295 5.710954 6.971003 4.654579 4.677501 4.907543 4.887620 2.406086 6.832118 6.815305 7.149685 3.118735 0.000000 10.880961 7.413385 8.690356 9.776875 4.592549 5.353150 3.265569 6.784203 2.171546 1.108476 2.151707 2.667934 4.117555 5.054886 6.453782 4.713472 5.364631 4.978132 5.559852 3.527470 6.909262 7.339812 7.444689 2.599593 1.784191 0.000000 9.523650 6.357402 7.345604 8.660663 4.837910 6.173809 3.642292 7.411089 2.846813 2.227785 1.101252 2.136753 2.725725 4.103451 5.087880 4.979051 5.005846 6.348942 6.337995 3.831222 7.548237 7.537786 8.334353 3.241425 2.589061 3.118420 0.000000 8.500010 5.021685 6.333552 7.367368 6.420863 7.461598 5.185361 8.778984 3.890274 2.787394 2.134898 1.100302 2.185045 2.734448 4.173011 6.299905 7.035810 7.162317 7.780645 5.552557 8.736650 9.251599 9.557109 3.868399 3.540221 2.431027 3.108744 0.000000 7.052833 4.029400 4.897158 6.244529 7.093374 8.489182 6.011622 9.645134 5.003887 4.230221 2.716828 2.182682 1.101512 2.142622 2.708709 7.000184 7.250734 8.587381 8.761336 6.303751 9.622722 9.778274 10.608763 5.020573 4.741600 4.691220 2.486585 3.139681 0.000000 6.052526 2.598643 3.964576 4.870816 8.660272 9.831103 7.517385 11.059563 6.220990 5.217400 4.133877 2.766374 2.157056 1.097224 2.166082 8.410242 9.158404 9.579319 10.207021 7.915686 10.911628 11.468468 11.902799 6.022969 5.904809 4.971406 4.711024 2.540456 3.123002 0.000000 4.617696 2.138618 2.549747 3.943717 9.455149 10.872039 8.440003 11.969364 7.366653 6.570269 5.086946 4.167095 2.717210 2.191855 1.109215 9.242256 9.601094 10.928925 11.202951 8.774364 11.848240 12.102221 12.952686 7.226869 7.111356 6.834654 4.961514 4.746580 2.475052 3.138628 0.000000 2.353199 2.143915 1.045965 2.094321 11.739051 13.161281 10.761729 14.220499 9.653229 8.848378 7.392772 6.359766 4.944208 4.014298 2.574670 11.455783 11.884275 13.186837 13.529889 11.120890 14.033944 14.358042 15.212037 9.433685 9.403581 9.008132 7.313339 6.747496 4.826757 4.571723 2.352229 0.000000 C11H17N3O 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 0 190.13719999999995 AuxInfo=1/0/N:8,6,5,7,9,10,11,12,13,14,15,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:32O1N2NN2CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s5;s5;s6;s7;s9;s10;s11;s12;s13;s2s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9501045 0.0885788 0.0871184 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= 7750 NPrTT= 39147 LenC2= 5736 LenP2D= 18549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.24D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 164 164 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -667.432788472262 -667.039898669772 0.392889802490 -667.257262041783 -0.217363372011 -665.255830123559 2.001431918224 -667.751784372764 -2.495954249204 -667.694948037634 0.056836335130 -667.796335347319 -0.101387309686 -667.803069686951 -0.006734339632 -667.804664943279 -0.001595256328 -667.805567445978 -0.000902502699 -667.805592428416 -0.000024982437 -667.805594870095 -0.000002441679 -667.805739267934 -0.000144397839 -667.805739127822 0.000000140112 -667.805739340167 -0.000000212345 -667.805739461679 -0.000000121512 -667.805739481294 -0.000000019616 -667.805739484154 -0.000000002859 -667.805739484519 -0.000000000365 -667.805739484575 -0.000000000056 -667.805739484574 0.000000000002 -667.805739485 21 6.645298483097e+02 -3.145428540610e+03 1.017463168686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023965. 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= 17020 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= 7.24D-15 1.01D-09 XBig12= 2.73D+03 4.97D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.35D+03 7.97D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 3.80D+00 2.24D-01. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 2.79D-03 1.05D-02. 50 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 6.09D-07 9.66D-05. 6 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 4.02D-11 6.86D-07. 1 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 1.87D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 467.915 -36.150 102.837 -26.280 -8.906 109.727 1050.669 -121.979 170.280 -124.892 -12.481 208.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1133.800S 2017-04-14T03:09:23.000+02:00 -18.78808 -14.11918 -14.09912 -14.06110 -9.96483 -9.93420 -9.92782 -9.92775 -9.92339 -9.91718 -9.90942 -9.90814 -9.90145 -9.89815 -9.88663 -1.05534 -0.95322 -0.80479 -0.76151 -0.74048 -0.71959 -0.69014 -0.65623 -0.62497 -0.60304 -0.58506 -0.53792 -0.52429 -0.52323 -0.50135 -0.49735 -0.45210 -0.43347 -0.42431 -0.42352 -0.42142 -0.39939 -0.38956 -0.38197 -0.36388 -0.35468 -0.35358 -0.34142 -0.33692 -0.33284 -0.32732 -0.31803 -0.30780 -0.30133 -0.29521 -0.28793 -0.25758 -0.25651 -0.22318 -0.20008 -0.19688 -0.12140 -0.08446 -0.03349 -0.01493 0.01802 0.04031 0.07607 0.07922 0.09017 0.09485 0.09603 0.10932 0.11266 0.11552 0.12450 0.12672 0.13644 0.14182 0.14631 0.15091 0.16162 0.16575 0.17008 0.17718 0.18341 0.20267 0.20666 0.21168 0.21528 0.23865 0.24566 0.25119 0.25401 0.26054 0.27251 0.27551 0.27687 0.28266 0.29182 0.29751 0.30070 0.30662 0.32091 0.32838 0.33251 0.35115 0.35994 0.36432 0.36884 0.37865 0.38819 0.39434 0.40562 0.41710 0.42074 0.42245 0.43468 0.43848 0.44530 0.44806 0.45658 0.46612 0.48074 0.48408 0.50352 0.52165 0.53288 0.54360 0.55353 0.55995 0.56922 0.58028 0.60585 0.61907 0.63839 0.63922 0.68399 0.69113 0.69949 0.72113 0.75105 0.79926 0.83201 0.84536 0.86746 0.86927 0.89940 0.93177 0.94160 0.96142 0.97868 0.99255 1.00864 1.02345 1.04493 1.07348 1.08127 1.09935 1.10558 1.12427 1.14322 1.16425 1.21513 1.23167 1.25488 1.29493 1.33383 1.35098 1.35274 1.36518 1.39422 1.45315 1.56498 22.30992 22.41033 22.45567 22.52630 22.54284 22.61321 22.63560 22.65721 22.69325 22.71735 22.73192 31.24377 31.37686 31.48601 41.45066 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 N N N C 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 H H -0.260231 0.037342 -0.317265 0.119287 -0.431793 -0.348441 -0.170189 -0.684515 -0.190255 -0.549636 -0.145934 -0.215196 -0.186327 -0.214121 -0.235145 0.203384 0.195468 0.212477 0.197048 0.223439 0.211735 0.208713 0.219491 0.243662 0.214299 0.213332 0.237276 0.235719 0.220409 0.259940 0.211762 0.284269 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 O N N N C C C C C C C C C C C -0.260231 0.037342 -0.032996 0.119287 -0.032942 0.061084 0.053250 -0.044577 0.053407 -0.122006 0.091342 0.020523 0.034082 0.045819 -0.023383 0.00000 -2.97280304e+00 -5.02826036e-04 1.03683872e+00 4.67915021e+02 -3.61497042e+01 1.02837023e+02 -2.62799847e+01 -8.90559259e+00 1.09726901e+02 -4.3359 -0.0006 -0.0005 0.0011 5.4320 7.9352 19.6690 29.2790 49.2470 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 17.5942 29.1846 49.2116 53.5216 70.1950 82.6397 90.9843 120.9598 146.7048 152.7036 202.4122 217.4535 226.5758 244.2401 274.4659 285.4143 303.1089 324.7551 354.8507 397.5915 427.7976 461.5855 504.2175 545.0341 565.3734 661.3010 736.3661 743.2583 779.9797 820.7408 871.1211 885.1658 890.5340 900.7165 917.0343 950.0240 976.5439 979.0665 1005.1574 1007.9908 1037.6045 1060.9250 1093.3488 1097.8411 1099.8489 1120.5585 1170.6642 1186.2499 1205.4718 1220.4625 1235.9201 1260.2473 1268.7688 1274.0646 1277.8154 1285.9197 1295.4238 1296.6749 1315.3610 1321.7289 1343.9595 1358.4522 1388.8369 1448.0452 1450.2915 1458.6449 1472.7686 1476.7831 1484.8569 1530.5155 1617.3797 1639.0034 1676.2699 2953.4333 2962.1639 2973.1397 2977.5066 2980.8097 3012.3387 3020.0391 3036.5164 3063.2237 3071.6516 3074.8676 3080.3802 3085.3992 3089.6497 3098.0358 3134.5463 3184.6002 5.0116 2.2555 5.8176 4.1894 2.4157 2.8230 3.1728 4.6544 3.4639 4.0102 2.5542 4.2677 1.2314 3.0151 3.4140 2.4287 2.6660 3.4426 3.2366 4.2458 3.8208 4.5235 3.0171 3.2678 3.3165 4.7197 1.1204 1.2939 1.4931 1.5332 1.3781 1.8819 1.7735 1.9720 1.4888 1.1835 3.7913 1.2243 1.8172 1.1336 3.5686 2.1586 2.2957 4.0466 2.7843 1.7277 1.8625 2.0862 1.6634 1.3820 1.2997 1.2652 1.3134 1.7749 1.1774 1.4786 1.2004 1.3604 1.3529 1.6912 1.5187 2.7632 1.2125 1.4209 1.2303 1.0875 1.0588 1.0430 1.0773 5.8211 5.1524 5.7068 6.5042 1.0619 1.0586 1.0358 1.0614 1.0882 1.0953 1.1000 1.1012 1.0928 1.1009 1.0992 1.0912 1.0935 1.0896 1.0878 1.0908 1.0730 0.0009 0.0011 0.0083 0.0071 0.0070 0.0114 0.0155 0.0401 0.0439 0.0551 0.0617 0.1189 0.0372 0.1060 0.1515 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