Gaussian 09 GINC-KIMIK2022 CBGUSER 000016465 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12979999999993 0 1 AuxInfo=1/0/N:9,13,11,12,7,8,6,14,10,4,5,3,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:27NN2N2NNC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s1s2s3;s7;s8;s11s12;s2s4s5;s7;s8;s9;s9;s9;s11;s12;s13;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23926.inp" -scrdir="/scratch/" chk=000016465.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 000016465 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 6 9 10 10 14 10 23 14 24 25 14 26 27 7 8 11 15 12 16 17 18 19 13 20 13 21 22 1.4207 1.4655 1.4022 1.3823 1.3088 1.3038 1.0261 1.3772 1.0142 1.0141 1.3741 1.0136 1.0146 1.3898 1.3898 1.3948 1.086 1.3949 1.0855 1.0953 1.0953 1.0963 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 10 10 14 14 24 14 14 26 1 1 7 6 6 11 6 6 12 1 1 1 17 17 18 1 1 2 7 7 13 8 8 13 11 11 12 2 2 4 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 10 14 23 24 25 25 26 27 27 7 8 8 11 15 15 12 16 16 17 18 19 18 19 19 2 3 3 13 20 20 13 21 21 12 22 22 4 5 5 115.3645 123.5897 120.8597 117.7215 108.6516 121.071 121.5015 117.4274 123.0439 120.6834 116.2725 119.6456 119.6246 120.7298 119.6376 122.1932 118.1413 119.6281 122.5581 117.803 111.7639 110.7109 111.6427 106.5342 106.392 109.5796 123.0041 122.9809 114.0134 119.9979 120.0223 119.9784 119.9991 120.031 119.9694 120.0075 120.0003 119.9922 127.0914 120.7005 112.2081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 6 10 10 10 6 6 9 9 14 14 10 10 23 23 24 24 25 25 26 26 27 27 1 1 8 8 1 1 7 7 6 6 15 15 6 6 16 16 7 7 20 20 8 8 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 10 10 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 8 7 8 17 18 19 17 18 19 2 3 2 3 1 3 4 5 1 2 2 5 2 5 2 4 2 4 11 15 11 15 12 16 12 16 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 145.0668 -34.9129 -30.0021 150.0182 -161.7097 79.6996 -42.6756 13.5055 -105.0852 132.5395 -29.5044 150.0037 155.6869 -24.805 -90.4517 90.0 179.9935 -0.0197 -179.6341 -0.0856 -0.0513 179.961 -179.9533 0.0589 0.1067 -179.9047 179.9835 -0.0278 -179.9656 -1.9229 0.0138 178.0565 179.9747 -1.253 -0.0047 178.7676 -0.0141 179.5713 -178.1357 1.4496 -0.0041 179.7465 -178.8343 0.9163 0.0054 179.971 -179.5801 0.3855 0.0037 -179.9619 -179.747 0.2874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5728 LenP2D= 19511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.09D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00205 0.00338 0.00648 0.01466 0.01579 0.01810 0.01994 0.02101 0.02150 0.02157 0.02158 0.02162 0.02174 0.02187 0.02211 0.02216 0.02554 0.02954 0.03371 0.04514 0.05757 0.07256 0.07691 0.13424 0.14995 0.15644 0.15888 0.15992 0.15998 0.16000 0.16021 0.16032 0.16042 0.16089 0.16266 0.17267 0.21695 0.21929 0.23049 0.23936 0.24176 0.24697 0.25348 0.27621 0.30014 0.33531 0.34103 0.34272 0.34499 0.35220 0.35267 0.35277 0.35296 0.35398 0.36235 0.39720 0.41875 0.42304 0.43606 0.44148 0.45273 0.45385 0.45551 0.45871 0.46519 0.46932 0.47136 0.47825 0.49530 0.54317 0.55893 0.62156 0.69968 0.75050 RFO step: Lambda=-2.30035566D-08. 1 2 3 0.00112176 0.00000321 0.00000000 0.00001133 0.00001094 0.00001094 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 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 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 2.70727 2.80559 2.71929 2.66538 2.50034 2.49037 1.95859 2.62866 1.92203 1.92112 2.62418 1.92416 1.92073 2.69238 2.69316 2.66414 2.06562 2.66706 2.06948 2.07960 2.09249 2.08692 2.67400 2.07185 2.67037 2.07168 2.06971 2.05238 2.15284 2.04170 2.15306 1.92546 2.02812 2.12100 2.08103 2.06574 2.12967 2.08684 2.13616 2.07922 2.06710 2.09915 2.08796 2.09608 2.10673 2.09412 2.08233 1.86608 1.94789 1.92735 1.91039 1.91199 1.89978 2.06548 2.06320 2.15449 2.11387 2.07677 2.09235 2.10564 2.08091 2.09664 2.07357 2.10533 2.10419 2.06069 2.20492 2.01711 2.47721 -0.62322 -0.36924 2.81351 -2.74736 1.44725 -0.66846 0.11808 -1.97049 2.19698 -0.51076 2.62497 2.92430 -0.22316 -0.96038 2.18741 -3.03229 0.07509 3.07559 -0.07219 0.03322 -3.07782 -2.76142 0.41073 0.22087 -2.95419 -2.87398 0.23415 -3.12738 0.01272 -0.02667 3.11342 3.12120 -0.01690 0.01913 -3.11897 0.01448 3.13480 -3.12560 -0.00529 0.00094 -3.14052 3.13905 -0.00240 0.00588 3.13250 -3.11425 0.01237 -0.01356 -3.14019 3.12790 0.00126 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00000 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 0.00007 -0.00004 -0.00007 0.00012 -0.00005 -0.00004 -0.00001 0.00019 0.00005 0.00008 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00002 -0.00011 0.00008 -0.00038 -0.00077 -0.00052 0.00014 -0.00027 0.00010 -0.00002 -0.00003 0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00012 0.00007 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00015 0.00016 -0.00030 -0.00045 -0.00037 -0.00038 -0.00030 -0.00024 -0.00021 -0.00022 -0.00030 -0.00027 -0.00028 0.00038 0.00034 0.00046 0.00041 -0.00107 -0.00103 0.00165 0.00169 0.00003 -0.00002 0.00039 0.00035 0.00618 0.00613 0.00015 0.00020 0.00471 0.00475 0.00001 0.00006 -0.00007 -0.00002 -0.00002 0.00000 0.00006 0.00008 0.00004 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00004 -0.00004 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00006 0.00001 0.00007 -0.00002 -0.00003 -0.00007 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00005 -0.00002 -0.00001 0.00010 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00002 0.00017 0.00020 0.00016 0.00019 -0.00009 -0.00018 -0.00014 -0.00009 -0.00017 -0.00014 -0.00023 -0.00027 -0.00024 -0.00028 0.00017 0.00021 -0.00004 0.00005 -0.00002 -0.00006 0.00001 -0.00006 -0.00006 -0.00014 -0.00012 -0.00004 0.00005 0.00014 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00008 -0.00003 -0.00003 0.00000 0.00017 0.00007 0.00010 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00005 -0.00005 0.00009 -0.00036 -0.00083 -0.00060 0.00002 -0.00028 0.00006 -0.00003 -0.00001 0.00004 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00007 -0.00002 -0.00002 -0.00013 0.00005 0.00008 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00018 0.00011 -0.00028 -0.00027 -0.00016 -0.00022 -0.00011 -0.00033 -0.00039 -0.00037 -0.00039 -0.00045 -0.00042 0.00015 0.00007 0.00021 0.00013 -0.00091 -0.00082 0.00161 0.00173 0.00001 -0.00008 0.00041 0.00030 0.00611 0.00599 0.00003 0.00016 0.00476 0.00489 0.00003 0.00009 -0.00008 -0.00002 -0.00005 -0.00003 0.00006 0.00007 0.00005 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00001 2.70731 2.80557 2.71927 2.66546 2.50031 2.49034 1.95859 2.62884 1.92210 1.92123 2.62414 1.92416 1.92073 2.69236 2.69313 2.66416 2.06562 2.66708 2.06949 2.07961 2.09249 2.08693 2.67401 2.07185 2.67038 2.07168 2.06972 2.05235 2.15281 2.04175 2.15301 1.92555 2.02776 2.12018 2.08043 2.06576 2.12939 2.08690 2.13613 2.07921 2.06713 2.09913 2.08800 2.09605 2.10672 2.09413 2.08234 1.86604 1.94788 1.92736 1.91046 1.91198 1.89977 2.06536 2.06325 2.15456 2.11385 2.07678 2.09236 2.10563 2.08093 2.09663 2.07359 2.10532 2.10417 2.06087 2.20503 2.01683 2.47694 -0.62338 -0.36946 2.81340 -2.74769 1.44686 -0.66883 0.11769 -1.97094 2.19656 -0.51061 2.62503 2.92452 -0.22303 -0.96129 2.18659 -3.03068 0.07683 3.07560 -0.07227 0.03364 -3.07752 -2.75531 0.41672 0.22090 -2.95403 -2.86922 0.23904 -3.12735 0.01280 -0.02675 3.11340 3.12115 -0.01693 0.01918 -3.11889 0.01454 3.13485 -3.12561 -0.00529 0.00093 -3.14052 3.13903 -0.00242 0.00587 3.13247 -3.11425 0.01234 -0.01357 -3.14018 3.12787 0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.006744 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.361005e-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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 6 9 10 10 14 10 23 14 24 25 14 26 27 7 8 11 15 12 16 17 18 19 13 20 13 21 22 1.4326 1.4847 1.439 1.4105 1.3231 1.3178 1.0364 1.391 1.0171 1.0166 1.3887 1.0182 1.0164 1.4247 1.4252 1.4098 1.0931 1.4113 1.0951 1.1005 1.1073 1.1044 1.415 1.0964 1.4131 1.0963 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 10 10 14 14 24 14 14 26 1 1 7 6 6 11 6 6 12 1 1 1 17 17 18 1 1 2 7 7 13 8 8 13 11 11 12 2 2 4 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 10 14 23 24 25 25 26 27 27 7 8 8 11 15 15 12 16 16 17 18 19 18 19 19 2 3 3 13 20 20 13 21 21 12 22 22 4 5 5 117.5929 123.3486 116.9808 123.3614 110.3206 116.2025 121.5246 119.2341 118.3581 122.0211 119.5671 122.3927 119.1305 118.436 120.2723 119.6313 120.0964 120.7068 119.9841 119.3088 106.9183 111.606 110.4292 109.4571 109.5492 108.8496 118.3435 118.2125 123.4431 121.1157 118.9903 119.8828 120.6444 119.2273 120.1284 118.8071 120.6264 120.5609 118.069 126.3327 115.5719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 6 6 6 10 10 10 6 6 9 9 14 14 10 10 23 23 24 24 25 25 26 26 27 27 1 1 8 8 1 1 7 7 6 6 15 15 6 6 16 16 7 7 20 20 8 8 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 10 10 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 8 7 8 17 18 19 17 18 19 2 3 2 3 1 3 4 5 1 2 2 5 2 5 2 4 2 4 11 15 11 15 12 16 12 16 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 141.9338 -35.7079 -21.156 161.2023 -157.4124 82.9213 -38.2999 6.7654 -112.901 125.8779 -29.2643 150.3996 167.5501 -12.786 -55.0256 125.3293 -173.7372 4.3026 176.2183 -4.1362 1.9035 -176.346 -158.2176 23.533 12.655 -169.2625 -164.6669 13.4156 -179.1857 0.7286 -1.5283 178.386 178.8314 -0.9681 1.0959 -178.7036 0.8299 179.611 -179.084 -0.3028 0.0536 -179.9384 179.8544 -0.1376 0.3368 179.479 -178.4336 0.7086 -0.7767 -179.9195 179.2152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12979999999993 AuxInfo=1/0/N:9,13,11,12,7,8,6,14,10,4,5,3,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:27NN2N2NNC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s1s2s3;s7;s8;s11s12;s2s4s5;s7;s8;s9;s9;s9;s11;s12;s13;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447191 0.000000 2.378392 2.253380 0.000000 4.499314 2.404983 4.288358 0.000000 3.315900 2.331893 3.176589 2.283792 0.000000 1.420718 3.001173 3.638311 4.815166 4.107428 0.000000 2.429707 3.023534 4.070487 4.792056 4.720707 1.389842 0.000000 2.429455 4.196526 4.801723 5.663451 4.791678 1.389848 2.416084 0.000000 1.465512 3.746297 2.912338 5.679133 4.040404 2.439259 3.649781 2.841213 0.000000 1.402240 1.382327 1.303834 3.624187 2.653739 2.487777 2.949053 3.685596 2.494428 0.000000 3.705373 4.237079 5.464133 5.630588 5.822622 2.407198 1.394848 2.789864 4.785083 4.323037 0.000000 3.705156 5.140090 6.028581 6.388431 5.880181 2.407108 2.789679 1.394873 4.201048 4.855365 2.415972 0.000000 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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 1 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15905 0.83117 0.80784 0.71828 0.96467 0.98596 1.16694 0.07226 0.09490 0.38322 1.15941 0.83073 0.85451 0.67870 1.00013 0.97609 1.05521 0.25382 0.05886 0.24784 1.15971 0.83049 0.87712 0.76104 0.91731 1.13038 0.89855 0.12753 0.34257 0.28865 1.15900 0.83145 0.81544 0.72043 1.16247 0.97098 1.03974 0.45289 0.21454 0.27100 1.15901 0.83143 0.81993 0.70730 1.15747 1.00704 1.01081 0.46083 0.25728 0.23937 1.17435 0.81404 0.76814 0.27900 0.82780 0.85184 0.91946 -0.02860 0.05965 -0.12011 1.17431 0.81404 0.75437 0.51190 0.90629 0.84722 0.89451 0.10224 0.13978 0.18716 1.17429 0.81407 0.74977 0.51096 0.90275 0.86832 0.88661 0.09280 0.19714 0.17451 1.17420 0.81435 0.73249 0.70605 0.98221 0.80260 0.92280 0.25614 0.11720 0.16984 1.17435 0.81413 0.77522 0.28457 0.86471 0.86912 0.82630 0.11780 0.22422 0.20616 1.17438 0.81410 0.75572 0.51476 0.88715 0.84281 0.89463 0.03264 0.19819 0.12465 1.17438 0.81411 0.75453 0.51520 0.89390 0.83620 0.89496 0.11955 0.10766 0.13462 1.17436 0.81416 0.75339 0.51000 0.90294 0.84721 0.88278 0.16113 0.17367 0.03765 1.17441 0.81457 0.77911 0.15848 0.84046 0.84697 0.85107 0.12635 0.02121 0.12814 0.51608 0.21467 0.52083 0.23985 0.50733 0.19960 0.51895 0.27312 0.51411 0.24378 0.52107 0.24982 0.52147 0.25170 0.52104 0.25046 0.50872 0.24464 0.48900 0.17577 0.49622 0.19776 0.48910 0.14209 0.49948 0.20669 1.9944 -3.0485 4.3801 5.6971 -71.7704 -76.8472 -77.7148 -11.8937 9.9692 5.4059 3.6737 -1.4031 -2.2707 -11.8937 9.9692 5.4059 21.9786 -40.0015 7.3559 11.3225 -54.0528 37.9196 9.3072 -10.2644 11.1868 -9.4037 -2316.9088 -876.9286 -439.0546 -57.9026 51.6422 -138.0095 19.4789 34.0250 -2.0862 -501.8337 -406.3666 -234.1577 -22.0522 51.5993 -23.1113 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 0 178.12979999999993 AuxInfo=1/0/N:9,13,11,12,7,8,6,14,10,4,5,3,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:27NN2N2NNC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s1s2s3;s7;s8;s11s12;s2s4s5;s7;s8;s9;s9;s9;s11;s12;s13;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.446886 0.000000 2.366516 2.403098 0.000000 4.368021 2.327588 4.604582 0.000000 3.035820 2.419959 3.987800 2.351787 0.000000 1.432623 2.961251 3.649305 4.418112 3.245811 0.000000 2.503845 2.934796 4.175473 4.103386 3.713990 1.424744 0.000000 2.464003 4.267209 4.826099 5.418865 3.885228 1.425161 2.448412 0.000000 1.484652 3.773544 2.754213 5.743369 4.141803 2.495385 3.739792 2.922304 0.000000 1.438989 1.410460 1.317847 3.653709 2.923378 2.527781 3.019399 3.786742 2.492672 0.000000 3.783949 4.199340 5.584339 4.866736 4.609838 2.458161 1.409803 2.814486 4.882269 4.418869 0.000000 3.762863 5.219157 6.086772 6.020013 4.757884 2.465199 2.824662 1.411348 4.294939 4.976622 2.434371 0.000000 4.291411 5.203675 6.418111 5.785490 5.078758 2.859384 2.460005 2.453947 5.124134 5.245356 1.415020 1.413101 0.000000 3.029868 1.323126 3.469934 1.391030 1.388655 3.274484 3.304864 4.316460 4.366001 2.406780 4.326816 5.145072 5.158438 0.000000 2.744998 2.400647 3.764880 3.707968 3.846238 2.182814 1.093078 3.441439 4.070165 2.719677 2.174368 3.917616 3.447409 3.050057 0.000000 2.687046 4.780676 4.964645 6.001899 4.136622 2.188687 3.445689 1.095122 2.632919 4.089680 3.909502 2.168960 3.439262 4.798280 4.354291 0.000000 2.089534 3.872118 2.172532 5.991533 4.577696 3.358928 4.434847 3.990072 1.100476 2.472256 5.691729 5.356657 6.093176 4.638816 4.525861 3.725985 0.000000 2.154292 4.346814 3.511952 6.040035 4.098130 2.980383 4.366912 2.994600 1.107297 3.195317 5.390222 4.364145 5.407449 4.657054 4.838726 2.343818 1.802487 0.000000 2.137375 4.498362 3.509167 6.502548 5.003700 2.653365 3.792289 2.843084 1.104350 3.261356 4.759891 4.049700 4.883447 5.164911 4.226947 2.592709 1.801101 1.798850 0.000000 4.665270 4.655271 6.199750 5.081824 5.291629 3.444722 2.165141 3.910697 5.830685 5.076388 1.096374 3.430924 2.179498 4.803730 2.489344 5.005686 6.556168 6.411842 5.701809 0.000000 4.631779 6.224736 6.989981 6.936755 5.511158 3.451628 3.920857 2.169034 4.936060 5.922528 3.432880 1.096286 2.180337 6.067518 5.013775 2.482719 6.029940 4.818878 4.621876 4.344476 0.000000 5.386600 6.198310 7.496313 6.568765 5.998240 3.954626 3.452271 3.447725 6.185621 6.319265 2.186524 2.184095 1.095244 6.085092 4.351306 4.343352 7.166370 6.432515 5.883580 2.519263 2.520256 0.000000 3.251536 2.464843 1.036439 4.423996 4.250632 4.436817 4.756239 5.689481 3.776955 1.938964 6.151694 6.898269 7.108382 3.520341 4.160198 5.890855 3.162103 4.471168 4.542502 6.644638 7.840963 8.164986 0.000000 4.786020 2.476095 4.692553 1.017096 3.261098 4.863597 4.335635 6.003195 6.182769 3.881714 5.102947 6.578568 6.193607 2.053984 3.705180 6.662615 6.329414 6.624037 6.887793 5.145207 7.558383 6.951350 4.356280 0.000000 5.007296 3.235865 5.517799 1.016613 2.586504 4.869938 4.542150 5.674168 6.372475 4.492948 5.070910 6.109529 5.841669 2.108856 4.314103 6.257936 6.730012 6.551476 7.113405 5.252173 6.941278 6.515226 5.395773 1.754408 0.000000 2.379757 2.670337 3.697276 3.271227 1.018224 2.700986 3.534662 3.178373 3.286074 2.659876 4.489731 4.226145 4.793531 2.075657 3.849843 3.252604 3.826174 3.124512 4.151346 5.329849 4.921443 5.772892 4.186178 4.102128 3.566686 0.000000 4.012138 3.317035 4.911746 2.569887 1.016405 4.131377 4.553516 4.576716 5.027878 3.914478 5.278003 5.308383 5.629624 2.111449 4.723479 4.762407 5.471335 4.837079 5.899264 5.911462 5.949065 6.452848 5.092558 3.572006 2.449044 1.758185 0.000000 0.9254727 0.5736065 0.4368941 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5779 LenP2D= 19783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.43D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -623.341027611292 -623.323891142428 0.017136468864 -623.551791867368 -0.227900724940 -623.613883164907 -0.062091297538 -623.656507656203 -0.042624491296 -623.659597431047 -0.003089774844 -623.660596400439 -0.000998969392 -623.660644309952 -0.000047909513 -623.660647930315 -0.000003620363 -623.660922207115 -0.000274276800 -623.660922815295 -0.000000608180 -623.660922783471 0.000000031824 -623.660923164877 -0.000000381406 -623.660923180614 -0.000000015737 -623.660923181976 -0.000000001361 -623.660923182183 -0.000000000207 -623.660923182207 -0.000000000024 -623.660923182198 0.000000000009 -623.660923182 18 6.213736901334e+02 -3.212637052232e+03 1.087897854729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.84645308e-01 -1.19937552e+00 1.72327615e+00 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002223921 0.003892618 0.003528506 -0.019489545 -0.054801996 -0.002151411 -0.000749415 0.047522488 -0.002695591 0.000836154 -0.014834660 -0.012543261 0.012972422 0.006208616 0.030179789 0.030155526 0.006023923 0.000676841 -0.003832800 -0.013184945 -0.020006239 -0.012847518 0.003567788 0.016554829 0.010396390 0.008868662 -0.003057470 0.009822323 0.008892151 -0.016230965 0.000630236 -0.004250576 -0.005617295 -0.006111286 0.000930426 0.004707356 -0.014594204 -0.009298589 0.001652875 -0.007678704 0.008464613 0.007586462 0.006951682 0.001633096 -0.000415255 0.004051798 0.004613159 0.002587188 0.006310355 -0.003205819 -0.005801193 -0.002941469 0.000580648 0.009305026 -0.005939551 -0.000677339 -0.000505515 -0.000856736 -0.003729722 -0.005329397 -0.004085415 0.000972128 0.005143952 -0.005841182 -0.003614308 0.000076755 0.007847269 0.000189385 -0.001876377 -0.002935593 0.001836724 -0.002801891 0.000823552 0.000873415 0.000152589 -0.001746452 0.001831156 -0.005829184 0.001076084 0.000696959 0.002708880 0.054801996 0.011645915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.689051222313 -623.689071956743 -0.000020734430 -623.689071874377 0.000000082366 -623.689072096650 -0.000000222274 -623.689072151408 -0.000000054757 -623.689072158602 -0.000000007195 -623.689072158810 -0.000000000208 -623.689072158816 -0.000000000006 -623.689072158807 0.000000000009 -623.689072159 9 6.205972238138e+02 -3.220778531499e+03 1.092384503115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 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 -14.023673 -14.020505 -14.019213 -13.970489 -13.948437 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80.074059 80.070701 80.069530 80.069541 6.205972238138D+02 PT4712.200S 2017-04-21T11:00:37.000+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 N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.184298 -0.115306 -0.333338 -0.637950 -0.650485 0.454428 -0.331827 -0.371227 -0.677879 -0.156584 -0.239017 -0.245109 -0.257293 0.259230 0.269250 0.239317 0.293070 0.207929 0.242114 0.229107 0.226830 0.228503 0.246643 0.335231 0.306021 0.368806 0.293832 0.00000 -10.01933 -9.98238 -9.94292 -9.90673 -9.90153 -9.89945 -9.89909 -9.89538 -9.89340 -0.91371 -0.87513 -0.80942 -0.80745 -0.76781 -0.75367 -0.66995 -0.66591 -0.62569 -0.58069 -0.55803 -0.53634 -0.52676 -0.50655 -0.49273 -0.45818 -0.44280 -0.43561 -0.41902 -0.40577 -0.39383 -0.38173 -0.37607 -0.36674 -0.36034 -0.33690 -0.32141 -0.30933 -0.30304 -0.29493 -0.24365 -0.23193 -0.22306 -0.21719 -0.20031 -0.17926 -0.16901 -0.03559 -0.03112 -0.01064 0.03472 0.03905 0.07702 0.08905 0.09420 0.10388 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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 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 -14.02367 -14.02050 -14.01921 -13.97049 -13.94844 -10.01933 -9.98238 -9.94292 -9.90673 -9.90153 -9.89945 -9.89909 -9.89538 -9.89340 -0.91371 -0.87513 -0.80942 -0.80745 -0.76781 -0.75367 -0.66995 -0.66591 -0.62569 -0.58069 -0.55803 -0.53634 -0.52676 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0.13879 0.09542 0.39697 1.15950 0.83066 0.85668 0.71278 1.01501 0.93105 1.05650 0.35269 0.00541 0.24004 1.15977 0.83044 0.88039 0.78543 0.93137 1.08819 0.90802 0.15206 0.34290 0.30005 1.15907 0.83137 0.82061 0.72967 1.18081 0.95809 1.01300 0.50636 0.18841 0.24707 1.15904 0.83142 0.81920 0.71423 1.15135 1.06529 0.94476 0.45092 0.33054 0.15846 1.17442 0.81411 0.76310 0.33924 0.82166 0.85394 0.88612 0.01081 -0.01564 -0.04607 1.17436 0.81406 0.75168 0.53555 0.89392 0.85957 0.86932 0.11530 0.11343 0.20158 1.17435 0.81410 0.74825 0.53522 0.88149 0.88736 0.85730 0.10759 0.18287 0.18780 1.17425 0.81434 0.73293 0.71890 0.97719 0.76933 0.94121 0.23140 0.10591 0.19091 1.17447 0.81428 0.77769 0.26107 0.83588 0.86577 0.81198 0.12773 0.14553 0.18168 1.17442 0.81413 0.75528 0.52796 0.86790 0.86778 0.86690 0.03757 0.18416 0.12763 1.17442 0.81414 0.75442 0.52788 0.87786 0.85728 0.86765 0.13723 0.05963 0.15635 1.17439 0.81420 0.75198 0.53039 0.88477 0.86704 0.85882 0.16101 0.14039 0.08071 1.17447 0.81451 0.78126 0.18783 0.79966 0.85263 0.86031 0.13622 0.01325 0.11426 0.51149 0.21416 0.51689 0.24603 0.49924 0.19204 0.51383 0.28363 0.51121 0.25561 0.51659 0.26160 0.51671 0.26253 0.51616 0.25818 0.50200 0.25472 0.48770 0.17577 0.49413 0.20147 0.48430 0.15284 0.49367 0.19788 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 N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.273152 -0.160322 -0.378625 -0.634459 -0.625199 0.398329 -0.328752 -0.376323 -0.656368 0.003922 -0.223709 -0.226873 -0.263712 0.265598 0.274353 0.237080 0.308724 0.202534 0.233188 0.221815 0.220765 0.225664 0.243277 0.336535 0.304395 0.362865 0.308448 0.00000 1.82623278e-01 -1.54931114e+00 1.49579929e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4642 -3.9380 3.8019 5.4934 -81.0154 -76.3547 -77.9875 -10.5211 3.3730 4.4845 -2.5629 2.0978 0.4650 -10.5211 3.3730 4.4845 -26.0931 -57.4621 5.6329 -0.9803 -37.3237 7.9395 1.9048 -15.7143 8.2123 -5.5923 -1985.1718 -1115.7547 -451.5320 -42.5608 42.3282 -185.3775 63.9317 134.7573 33.8970 -476.3138 -367.0728 -265.9135 6.8488 68.4044 -50.6032 0 -623.6890722 6.309E-9 1.47E-5 -1.905428,1.5596792,0.3457489,-7.8221631,2.5077409,3.334085 C01 [X(C9H13N5)] 0.1826233 -1.5493111 1.4957993 @ -0.000016894 0.000010872 0.000007483 -0.000020772 0.000017888 0.000020576 -0.000016967 0.000012649 0.000012394 0.000020373 0.000052141 0.000001220 0.000005362 -0.000013569 -0.000012723 -0.000007864 -0.000008405 0.000015007 0.000019006 0.000018651 -0.000006117 0.000008044 -0.000010140 -0.000018447 -0.000009621 0.000005548 0.000020521 0.000047648 -0.000005139 -0.000006022 0.000003605 -0.000013847 -0.000020025 -0.000008661 -0.000014531 -0.000007265 0.000005919 -0.000011452 -0.000014401 0.000006235 -0.000016897 0.000023403 0.000007981 0.000000654 -0.000005065 -0.000010567 -0.000007142 0.000002646 -0.000007965 -0.000000282 0.000006794 -0.000022269 -0.000007598 0.000014879 -0.000011433 -0.000002506 0.000006741 0.000015658 -0.000003530 -0.000016855 -0.000007993 -0.000019917 -0.000014037 0.000003721 -0.000015054 -0.000022982 0.000005418 0.000019301 0.000016578 0.000012347 0.000005438 0.000007790 -0.000005061 -0.000004648 -0.000014973 -0.000010598 -0.000007742 -0.000002085 -0.000004651 0.000019256 0.000004966 178.12979999999993 AuxInfo=1/0/N:9,13,11,12,7,8,6,14,10,4,5,3,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:27NN2N2NNC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s1s2s3;s7;s8;s11s12;s2s4s5;s7;s8;s9;s9;s9;s11;s12;s13;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000016465 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.12979999999993 0 1 AuxInfo=1/0/N:9,13,11,12,7,8,6,14,10,4,5,3,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:27NN2N2NNC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s1s2s3;s7;s8;s11s12;s2s4s5;s7;s8;s9;s9;s9;s11;s12;s13;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2816.inp" -scrdir="/scratch/" chk=000016465-Freq.chk nprocshared=4 mem=3GB #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 000016465 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000195 0.000056 0.065379 0.014782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.305320e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.1077568567 166 388 166 51 51 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 27 27 27 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 0 178.12979999999993 AuxInfo=1/0/N:9,13,11,12,7,8,6,14,10,4,5,3,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:27NN2N2NNC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s1s2s3;s7;s8;s11s12;s2s4s5;s7;s8;s9;s9;s9;s11;s12;s13;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.446886 0.000000 2.366515 2.403098 0.000000 4.368020 2.327588 4.604581 0.000000 3.035820 2.419959 3.987800 2.351787 0.000000 1.432623 2.961251 3.649304 4.418112 3.245811 0.000000 2.503845 2.934796 4.175472 4.103385 3.713990 1.424744 0.000000 2.464004 4.267209 4.826099 5.418865 3.885228 1.425161 2.448413 0.000000 1.484652 3.773543 2.754212 5.743369 4.141804 2.495385 3.739792 2.922305 0.000000 1.438989 1.410459 1.317846 3.653709 2.923378 2.527781 3.019399 3.786743 2.492672 0.000000 3.783949 4.199340 5.584338 4.866735 4.609838 2.458161 1.409803 2.814486 4.882269 4.418869 0.000000 3.762863 5.219157 6.086771 6.020013 4.757884 2.465199 2.824662 1.411348 4.294939 4.976623 2.434372 0.000000 4.291410 5.203675 6.418110 5.785490 5.078758 2.859384 2.460005 2.453947 5.124134 5.245355 1.415020 1.413100 0.000000 3.029868 1.323126 3.469934 1.391029 1.388655 3.274484 3.304865 4.316461 4.366002 2.406781 4.326816 5.145073 5.158437 0.000000 2.744998 2.400646 3.764880 3.707967 3.846237 2.182814 1.093077 3.441440 4.070165 2.719677 2.174367 3.917616 3.447409 3.050057 0.000000 2.687046 4.780676 4.964645 6.001898 4.136622 2.188687 3.445690 1.095122 2.632919 4.089680 3.909502 2.168960 3.439262 4.798280 4.354291 0.000000 2.089535 3.872118 2.172533 5.991533 4.577697 3.358928 4.434847 3.990072 1.100476 2.472256 5.691729 5.356657 6.093176 4.638816 4.525861 3.725985 0.000000 2.154292 4.346814 3.511952 6.040035 4.098131 2.980383 4.366912 2.994600 1.107298 3.195317 5.390222 4.364145 5.407448 4.657055 4.838726 2.343818 1.802487 0.000000 2.137375 4.498362 3.509167 6.502548 5.003700 2.653364 3.792288 2.843084 1.104350 3.261356 4.759891 4.049700 4.883446 5.164911 4.226947 2.592709 1.801101 1.798850 0.000000 4.665269 4.655271 6.199749 5.081824 5.291629 3.444722 2.165141 3.910696 5.830685 5.076388 1.096374 3.430924 2.179498 4.803730 2.489345 5.005686 6.556168 6.411841 5.701808 0.000000 4.631779 6.224736 6.989981 6.936755 5.511158 3.451629 3.920858 2.169033 4.936061 5.922528 3.432882 1.096287 2.180337 6.067519 5.013775 2.482719 6.029940 4.818878 4.621876 4.344476 0.000000 5.386599 6.198310 7.496312 6.568764 5.998240 3.954625 3.452272 3.447724 6.185621 6.319264 2.186524 2.184094 1.095244 6.085092 4.351306 4.343351 7.166370 6.432515 5.883580 2.519263 2.520256 0.000000 3.251536 2.464842 1.036439 4.423996 4.250632 4.436817 4.756239 5.689482 3.776955 1.938964 6.151693 6.898269 7.108381 3.520341 4.160197 5.890855 3.162103 4.471169 4.542502 6.644638 7.840964 8.164986 0.000000 4.786020 2.476095 4.692553 1.017095 3.261098 4.863597 4.335636 6.003196 6.182769 3.881715 5.102947 6.578568 6.193607 2.053984 3.705180 6.662615 6.329414 6.624038 6.887794 5.145208 7.558384 6.951350 4.356280 0.000000 5.007296 3.235865 5.517799 1.016613 2.586504 4.869939 4.542150 5.674169 6.372476 4.492948 5.070910 6.109530 5.841669 2.108855 4.314102 6.257936 6.730012 6.551476 7.113405 5.252173 6.941279 6.515226 5.395773 1.754407 0.000000 2.379757 2.670337 3.697276 3.271228 1.018224 2.700987 3.534662 3.178373 3.286074 2.659877 4.489731 4.226145 4.793531 2.075657 3.849843 3.252603 3.826174 3.124512 4.151346 5.329850 4.921443 5.772892 4.186178 4.102129 3.566686 0.000000 4.012138 3.317034 4.911745 2.569886 1.016405 4.131377 4.553516 4.576716 5.027878 3.914478 5.278003 5.308383 5.629624 2.111449 4.723478 4.762407 5.471334 4.837079 5.899264 5.911462 5.949065 6.452847 5.092557 3.572005 2.449044 1.758185 0.000000 C9H13N5 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 0 178.12979999999993 AuxInfo=1/0/N:9,13,11,12,7,8,6,14,10,4,5,3,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:27NN2N2NNC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s1s2s3;s7;s8;s11s12;s2s4s5;s7;s8;s9;s9;s9;s11;s12;s13;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9254727 0.5736065 0.4368941 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= 6105 NPrTT= 31209 LenC2= 5779 LenP2D= 19783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.43D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -623.385709384693 -623.347513441931 0.038195942762 -623.572824083408 -0.225310641476 -623.653563937237 -0.080739853829 -623.685728866715 -0.032164929478 -623.688199615479 -0.002470748764 -623.688911115958 -0.000711500479 -623.688949449124 -0.000038333165 -623.688952305674 -0.000002856551 -623.688996571500 -0.000044265826 -623.688996808220 -0.000000236720 -623.688996871397 -0.000000063177 -623.688997084984 -0.000000213587 -623.688997108383 -0.000000023399 -623.688997109399 -0.000000001016 -623.688997109476 -0.000000000077 -623.688997109468 0.000000000008 -623.688997109 17 6.205977026530e+02 -3.220779529316e+03 1.092385072697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407255. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 3.29D+02 1.23D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 4.99D+01 1.34D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 2.33D-01 6.65D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 6.19D-05 7.00D-04. 52 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 1.75D-08 2.09D-05. 6 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 2.20D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 5.07D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 385 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.194 17.421 141.586 -16.060 6.908 106.284 287.893 60.375 273.002 -51.689 16.148 214.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1251.200S 2017-04-21T11:06:16.000+02:00 -14.02367 -14.02050 -14.01919 -13.97048 -13.94842 -10.01933 -9.98236 -9.94290 -9.90673 -9.90152 -9.89944 -9.89907 -9.89537 -9.89338 -0.91370 -0.87512 -0.80942 -0.80744 -0.76780 -0.75366 -0.66995 -0.66590 -0.62569 -0.58069 -0.55802 -0.53633 -0.52675 -0.50655 -0.49273 -0.45817 -0.44279 -0.43561 -0.41901 -0.40576 -0.39382 -0.38173 -0.37606 -0.36674 -0.36034 -0.33690 -0.32140 -0.30932 -0.30303 -0.29493 -0.24365 -0.23192 -0.22305 -0.21719 -0.20031 -0.17925 -0.16900 -0.03559 -0.03112 -0.01063 0.03472 0.03905 0.07703 0.08906 0.09422 0.10389 0.11385 0.11456 0.12114 0.13645 0.14285 0.15167 0.15482 0.16543 0.17740 0.18388 0.18807 0.20511 0.21413 0.23114 0.24214 0.25529 0.26186 0.26343 0.27485 0.27947 0.29030 0.29701 0.31063 0.32073 0.32594 0.33159 0.34695 0.36234 0.36897 0.37377 0.38125 0.38601 0.39771 0.40991 0.41353 0.42029 0.42294 0.43211 0.44213 0.44746 0.45449 0.47436 0.48179 0.49148 0.50232 0.50726 0.53016 0.54510 0.56822 0.59268 0.60218 0.61341 0.62693 0.62790 0.65130 0.67816 0.68313 0.70546 0.71249 0.73274 0.74626 0.77407 0.79665 0.80102 0.87839 0.88649 0.89741 0.91487 0.91936 0.94637 0.96299 0.96692 0.97492 0.98862 1.01258 1.04442 1.06626 1.06985 1.08002 1.12648 1.13662 1.17766 1.19223 1.23851 1.29040 1.30386 1.34495 1.39335 1.41940 1.49800 1.52815 1.58162 22.29813 22.40353 22.48130 22.55738 22.56713 22.58580 22.64298 22.69015 22.77984 31.42036 31.48334 31.51128 31.57007 31.60964 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 N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.273543 -0.160343 -0.378938 -0.634532 -0.625169 0.398567 -0.328654 -0.376376 -0.656156 0.004449 -0.223765 -0.226826 -0.263759 0.265652 0.274264 0.237105 0.308661 0.202492 0.233158 0.221833 0.220724 0.225690 0.243295 0.336518 0.304369 0.362839 0.308447 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 N N N N N C C C C C C C C C -0.273543 -0.160343 -0.135644 0.006354 0.046116 0.398567 -0.054390 -0.139271 0.088155 0.004449 -0.001931 -0.006103 -0.038069 0.265652 0.00000 -1.79118352e-01 -1.64109830e+00 1.39488732e+00 1.61193611e+02 1.74212930e+01 1.41586179e+02 -1.60596163e+01 6.90801296e+00 1.06284144e+02 -11.8606 -5.9500 -0.0006 0.0005 0.0007 12.7524 43.7314 56.0666 65.4503 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 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