Gaussian 09 GINC-KIMIK2131 CBGUSER 000057507 EM64L-G09RevD.01 23-May-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 114.081 0 1 AuxInfo=1/0/N:6,4,8,7,9,3,5,2,1/CRV:3.3,4.3,5.3,7.3/rA:20ONCCC3CC3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s7;s1s8;s3;s3;s4;s4;s2;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2764.inp" -scrdir="/scratch/" chk=000057507.chk nprocshared=8 mem=31GB #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 000057507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 5 9 3 4 14 5 10 11 6 12 13 7 15 16 17 8 18 9 19 20 1.3431 1.359 1.4567 1.4566 1.0201 1.5057 1.0971 1.0972 1.5166 1.0961 1.0963 1.3509 1.0953 1.0954 1.0948 1.4153 1.0803 1.3755 1.0803 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 2 5 5 10 2 2 2 6 6 12 1 1 3 4 4 4 15 15 16 5 5 8 7 7 9 1 1 8 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 4 14 14 5 10 11 10 11 11 6 12 13 12 13 13 3 7 7 15 16 17 16 17 17 8 18 18 9 19 19 8 20 20 105.2355 110.9394 109.6462 109.4045 111.8689 110.0604 110.5731 108.4938 108.1218 107.5924 110.1412 110.3125 110.6044 108.7044 109.0486 107.973 114.9123 113.073 132.0148 111.3152 111.2476 110.1968 108.2175 107.8548 107.8749 105.0092 127.4917 127.4991 106.1188 127.6128 126.2684 110.5635 115.6311 133.8054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 4 4 4 14 14 14 3 3 3 14 14 14 2 2 10 10 11 11 2 2 2 12 12 12 13 13 13 1 1 3 3 5 5 18 18 7 7 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 5 5 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 7 8 20 5 10 11 5 10 11 6 12 13 6 12 13 1 7 1 7 1 7 15 16 17 15 16 17 15 16 17 8 18 8 18 9 19 9 19 1 20 1 20 -179.9889 -0.0027 0.0056 179.9963 179.5698 58.8767 -59.8572 -59.4782 179.8287 61.0948 -179.5669 -59.5679 59.8175 59.3386 179.3376 -61.277 58.6321 -121.3508 -179.7681 0.249 -63.3577 116.6594 -60.9225 59.8595 179.4593 178.1106 -61.1074 58.4924 60.6236 -178.5943 -58.9946 -0.0012 -179.9884 179.982 -0.0052 0.0045 -179.9942 179.9917 -0.007 -0.0064 -179.9948 179.9923 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2785 LenP2D= 9977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.49D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00546 0.00743 0.00943 0.01609 0.02103 0.02281 0.02371 0.02512 0.02574 0.04458 0.05013 0.05169 0.05648 0.05657 0.05695 0.06589 0.09259 0.10008 0.11528 0.12713 0.13231 0.14666 0.15983 0.16002 0.16039 0.16091 0.16163 0.21527 0.21977 0.22447 0.23394 0.23462 0.30446 0.30898 0.31743 0.33846 0.34034 0.34076 0.34148 0.34211 0.34271 0.34347 0.35355 0.35974 0.36014 0.36541 0.37478 0.38371 0.44349 0.45538 0.48745 0.52572 0.58140 RFO step: Lambda=-7.91622250D-07. 1 2 3 0.00152670 0.00000161 0.00000000 0.00000120 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.68278 2.66197 2.80491 2.79518 1.94686 2.82799 2.09047 2.11850 2.90596 2.09469 2.11833 2.61489 2.09206 2.08597 2.08782 2.74247 2.05642 2.61268 2.05636 2.05286 1.86378 1.98421 1.93254 1.94835 1.95541 1.89827 1.95575 1.88606 1.90282 1.86192 1.93308 1.88472 1.96297 1.91165 1.91192 1.85735 2.02078 1.90172 2.36062 1.93874 1.92540 1.93447 1.88578 1.88006 1.89785 1.87761 2.19390 2.21162 1.86525 2.21406 2.20386 1.91638 2.01920 2.34760 3.13531 0.00382 -0.00650 3.13528 -3.03205 1.16735 -0.88675 -0.82222 -2.90600 1.32308 3.10597 -1.08407 0.96007 0.90446 2.99760 -1.24145 1.14444 -2.01072 -3.04780 0.08022 -1.03052 2.09750 -1.08406 1.00663 3.10966 3.12218 -1.07032 1.03271 1.09115 -3.10135 -0.99833 0.00011 -3.13138 -3.12856 0.02313 -0.00408 3.14146 3.12729 -0.01036 0.00654 -3.13528 -3.13897 0.00239 -0.00036 -0.00009 0.00014 0.00013 0.00005 -0.00008 0.00003 0.00004 0.00006 0.00003 0.00004 0.00029 0.00000 0.00000 0.00005 -0.00012 0.00000 0.00004 0.00004 -0.00002 -0.00003 0.00007 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00011 0.00007 -0.00018 -0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00001 -0.00008 0.00005 0.00003 -0.00008 0.00005 0.00003 0.00011 0.00000 -0.00011 -0.00001 -0.00001 0.00004 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00002 0.00003 0.00000 -0.00006 -0.00002 -0.00003 0.00001 -0.00089 -0.00032 0.00007 0.00022 0.00007 0.00023 -0.00011 0.00010 0.00010 -0.00007 0.00005 0.00035 0.00003 0.00005 0.00005 0.00023 0.00000 0.00043 0.00002 -0.00003 0.00015 -0.00006 -0.00016 -0.00036 0.00001 0.00016 0.00024 -0.00026 -0.00027 0.00010 0.00013 0.00011 0.00005 -0.00021 -0.00018 0.00009 0.00015 0.00024 -0.00039 0.00018 0.00018 -0.00007 -0.00003 -0.00004 -0.00023 -0.00021 0.00024 -0.00004 -0.00026 0.00025 0.00002 0.00008 0.00026 -0.00034 0.00012 0.00007 0.00044 0.00019 -0.00154 -0.00134 -0.00171 -0.00220 -0.00199 -0.00236 0.00074 0.00063 0.00084 0.00129 0.00118 0.00139 -0.00100 -0.00093 -0.00096 -0.00089 -0.00112 -0.00105 -0.00028 -0.00008 -0.00030 -0.00036 -0.00016 -0.00038 -0.00025 -0.00005 -0.00027 -0.00053 -0.00031 -0.00060 -0.00037 0.00080 0.00025 0.00057 0.00002 -0.00076 -0.00044 -0.00022 0.00010 -0.00034 -0.00023 0.00023 0.00016 0.00005 -0.00025 0.00014 0.00004 0.00008 0.00012 0.00005 0.00026 -0.00005 -0.00003 0.00012 -0.00030 -0.00003 -0.00024 0.00005 0.00000 -0.00005 0.00036 0.00028 0.00014 0.00005 -0.00018 -0.00010 -0.00009 0.00044 -0.00012 0.00021 -0.00040 -0.00023 0.00033 0.00017 -0.00008 0.00053 0.00000 -0.00052 -0.00008 -0.00038 0.00019 0.00005 0.00005 0.00018 -0.00008 0.00002 0.00006 -0.00002 0.00005 -0.00003 0.00016 0.00023 -0.00039 0.00009 -0.00088 0.00086 0.00047 0.00038 0.00059 0.00091 0.00108 0.00128 0.00161 -0.00064 -0.00037 -0.00085 -0.00142 -0.00115 -0.00163 0.00175 0.00306 0.00150 0.00281 0.00154 0.00285 -0.00027 -0.00051 -0.00041 -0.00011 -0.00035 -0.00025 -0.00030 -0.00054 -0.00044 0.00058 0.00031 -0.00067 -0.00095 -0.00005 0.00017 0.00023 0.00045 -0.00051 -0.00001 -0.00073 -0.00023 -0.00123 -0.00055 0.00029 0.00038 0.00012 -0.00002 0.00003 0.00013 0.00017 0.00005 0.00011 0.00061 -0.00002 0.00002 0.00017 -0.00007 -0.00002 0.00020 0.00007 -0.00004 0.00010 0.00029 0.00013 -0.00022 0.00006 -0.00002 0.00013 -0.00035 0.00017 -0.00002 0.00034 -0.00029 -0.00018 0.00012 -0.00001 0.00001 0.00068 0.00024 -0.00091 0.00010 -0.00020 0.00012 0.00002 0.00001 -0.00005 -0.00029 0.00026 0.00003 -0.00029 0.00030 -0.00001 0.00024 0.00049 -0.00073 0.00021 -0.00081 0.00130 0.00065 -0.00116 -0.00075 -0.00080 -0.00112 -0.00071 -0.00076 0.00010 0.00026 -0.00001 -0.00013 0.00003 -0.00024 0.00075 0.00213 0.00054 0.00192 0.00041 0.00180 -0.00055 -0.00059 -0.00071 -0.00047 -0.00052 -0.00063 -0.00055 -0.00059 -0.00071 0.00005 0.00000 -0.00127 -0.00132 0.00075 0.00042 0.00080 0.00047 -0.00127 -0.00045 -0.00095 -0.00013 2.68154 2.66143 2.80520 2.79555 1.94698 2.82797 2.09050 2.11864 2.90613 2.09474 2.11844 2.61550 2.09203 2.08599 2.08799 2.74240 2.05640 2.61288 2.05643 2.05282 1.86388 1.98450 1.93267 1.94813 1.95547 1.89825 1.95589 1.88571 1.90298 1.86190 1.93342 1.88442 1.96279 1.91177 1.91192 1.85736 2.02146 1.90196 2.35971 1.93883 1.92520 1.93459 1.88580 1.88007 1.89780 1.87733 2.19416 2.21165 1.86497 2.21436 2.20385 1.91662 2.01969 2.34687 3.13552 0.00301 -0.00519 3.13593 -3.03321 1.16660 -0.88755 -0.82334 -2.90671 1.32232 3.10607 -1.08381 0.96005 0.90433 2.99763 -1.24169 1.14519 -2.00859 -3.04726 0.08214 -1.03011 2.09930 -1.08461 1.00604 3.10895 3.12171 -1.07084 1.03208 1.09060 -3.10195 -0.99903 0.00016 -3.13138 -3.12983 0.02181 -0.00333 -3.14130 3.12809 -0.00988 0.00527 -3.13573 -3.13991 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000357 0.000066 0.005588 0.001527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.056012e-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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 5 9 3 4 14 5 10 11 6 12 13 7 15 16 17 8 18 9 19 20 1.4197 1.4087 1.4843 1.4791 1.0302 1.4965 1.1062 1.1211 1.5378 1.1085 1.121 1.3837 1.1071 1.1038 1.1048 1.4513 1.0882 1.3826 1.0882 1.0863 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 3 3 4 2 2 2 5 5 10 2 2 2 6 6 12 1 1 3 4 4 4 15 15 16 5 5 8 7 7 9 1 1 8 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 4 14 14 5 10 11 10 11 11 6 12 13 12 13 13 3 7 7 15 16 17 16 17 17 8 18 18 9 19 19 8 20 20 106.7867 113.6868 110.7267 111.6322 112.0366 108.763 112.0564 108.0634 109.0234 106.68 110.7573 107.9862 112.4701 109.5296 109.5452 106.4182 115.7821 108.9607 135.2536 111.0814 110.3172 110.8368 108.0474 107.7192 108.7387 107.5793 125.7011 126.7168 106.8712 126.8565 126.2719 109.8006 115.6916 134.5078 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 9 5 5 4 4 4 14 14 14 3 3 3 14 14 14 2 2 10 10 11 11 2 2 2 12 12 12 13 13 13 1 1 3 3 5 5 18 18 7 7 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 5 5 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 7 8 20 5 10 11 5 10 11 6 12 13 6 12 13 1 7 1 7 1 7 15 16 17 15 16 17 15 16 17 8 18 8 18 9 19 9 19 1 20 1 179.64 0.2186 -0.3721 179.6383 -173.7234 66.8844 -50.8072 -47.1096 -166.5018 75.8066 177.9591 -62.1126 55.0077 51.8216 171.7499 -71.1297 65.5717 -115.2057 -174.6261 4.5965 -59.0445 120.1781 -62.112 57.6756 178.1702 178.8876 -61.3248 59.1697 62.518 -177.6944 -57.1998 0.0066 -179.4151 -179.2533 1.3251 -0.2336 -180.0075 179.1805 -0.5934 0.3748 -179.6384 -179.8496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:6,4,8,7,9,3,5,2,1/CRV:3.3,4.3,5.3,7.3/rA:20ONCCC3CC3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s7;s1s8;s3;s3;s4;s4;s2;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.903412 0.000000 2.403001 1.456664 0.000000 4.260630 1.456636 2.400054 0.000000 1.343063 2.454127 1.505651 3.747908 0.000000 5.184395 2.437847 3.741562 1.516568 4.891573 0.000000 2.247444 3.600524 2.610537 4.855872 1.350944 5.992152 0.000000 2.247649 4.496378 3.688521 5.876481 2.195055 6.877393 1.415252 0.000000 1.358961 4.128494 3.551685 5.537158 2.147057 6.416970 2.230665 1.375504 0.000000 3.309726 2.102796 1.097074 2.646250 2.125670 4.048016 2.758110 4.075814 4.272165 0.000000 2.693112 2.109243 1.097179 2.661810 2.120953 4.066257 3.256183 4.201559 3.901453 1.770589 0.000000 4.845063 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2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13227 0.85936 0.95645 0.85746 1.11529 1.14380 1.21728 0.23463 0.24760 0.42480 1.15938 0.83093 0.84130 0.75662 0.90522 0.94126 1.20574 0.07285 0.10517 0.43762 1.17423 0.81419 0.73149 0.65210 0.84613 0.91687 0.91533 0.06206 0.19891 0.18575 1.17428 0.81430 0.73500 0.58408 0.80983 0.92727 0.92005 0.02287 0.17963 0.16416 1.17432 0.81396 0.77349 0.27885 0.94885 0.75355 0.87170 -0.09252 -0.05839 0.15704 1.17421 0.81431 0.72718 0.66966 0.90312 0.90456 0.92004 0.18676 0.18541 0.20887 1.17425 0.81419 0.74679 0.51009 0.89423 0.94701 0.83955 0.05989 0.21869 0.23552 1.17432 0.81422 0.75414 0.46486 0.93526 0.88755 0.82832 0.18189 -0.00949 0.24684 1.17435 0.81415 0.77011 0.43699 0.73607 0.98331 0.86599 0.06556 0.14883 0.21531 0.51732 0.24953 0.51924 0.27967 0.52115 0.26776 0.52280 0.29295 0.51038 0.23226 0.51532 0.27984 0.51210 0.25134 0.51449 0.27572 0.51458 0.22037 0.51469 0.22812 0.51532 0.22773 -0.0701 -0.3663 0.9226 0.9952 -48.4099 -50.0943 -57.9283 0.8647 -3.4375 0.9285 3.7342 2.0499 -5.7841 0.8647 -3.4375 0.9285 35.6575 0.8476 2.6499 13.7559 3.8671 -5.4685 6.8275 -0.0926 -1.8588 2.2768 -1836.8941 -227.3636 -133.0719 30.9732 -32.9251 15.3446 10.2248 4.8288 3.0009 -341.6870 -357.6743 -69.3438 13.0652 -2.4552 -0.1209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:6,4,8,7,9,3,5,2,1/CRV:3.3,4.3,5.3,7.3/rA:20ONCCC3CC3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s7;s1s8;s3;s3;s4;s4;s2;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.034152 0.000000 2.470448 1.484292 0.000000 4.357103 1.479144 2.480927 0.000000 1.419666 2.471734 1.496505 3.803166 0.000000 5.290565 2.482912 3.832561 1.537765 4.948739 0.000000 2.281832 3.633428 2.663778 4.974600 1.383739 6.085536 0.000000 2.283698 4.588460 3.776420 6.014328 2.287772 6.992951 1.451254 0.000000 1.408655 4.281497 3.661523 5.680677 2.270439 6.554947 2.276461 1.382570 0.000000 3.384397 2.117345 1.106228 2.782787 2.118937 4.187212 2.824519 4.175544 4.387409 0.000000 2.740636 2.170167 1.121064 2.717180 2.142431 4.150805 3.346997 4.307679 4.007026 1.786740 0.000000 4.976245 2.104546 2.732009 1.108461 4.136860 2.175558 5.129414 6.343824 6.232934 2.571606 3.042453 0.000000 4.512351 2.170687 2.752286 1.120972 4.116947 2.185106 5.393275 6.371491 5.906700 3.164716 2.508931 1.785405 0.000000 2.664068 1.030233 2.084916 2.091119 2.615963 2.657320 3.839091 4.493548 3.912177 2.974752 2.582520 2.978666 2.565256 0.000000 5.116184 2.774181 4.151829 2.194316 5.078504 1.107070 6.284949 6.994795 6.359453 4.745938 4.382857 3.104245 2.552752 2.517612 0.000000 5.535931 2.726310 4.134306 2.182195 5.096107 1.103847 6.061666 6.975302 6.671690 4.363910 4.700996 2.525176 3.105593 2.949542 1.789208 0.000000 6.280903 3.443994 4.659361 2.189527 5.899829 1.104826 7.048643 8.016665 7.584836 4.896667 4.832448 2.519511 2.513361 3.693783 1.786272 1.795187 0.000000 3.332737 4.080421 3.086391 5.293623 2.203721 6.441985 1.088213 2.275679 3.329410 2.835723 3.832748 5.222004 5.792489 4.499505 6.803943 6.324188 7.345479 0.000000 3.334589 5.618730 4.808635 7.051378 3.339936 8.003671 2.277005 1.088179 2.208119 5.097917 5.350284 7.329986 7.442569 5.533113 8.013745 7.915506 9.037067 2.754572 0.000000 2.119252 5.039353 4.561941 6.393626 3.272464 7.143930 3.355797 2.279762 1.086326 5.380484 4.790415 7.057816 6.547139 4.494920 6.795347 7.299144 8.173579 4.392633 2.789765 0.000000 4.9874338 0.6954983 0.6534483 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2783 LenP2D= 9889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.64D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.543623557611 -402.589314361532 -0.045690803921 -402.705293154798 -0.115978793266 -402.709702471193 -0.004409316395 -402.729876822274 -0.020174351081 -402.730577599526 -0.000700777252 -402.730591180804 -0.000013581278 -402.730594487651 -0.000003306847 -402.730606482219 -0.000011994568 -402.730606364592 0.000000117627 -402.730606600178 -0.000000235586 -402.730606609589 -0.000000009411 -402.730606611821 -0.000000002232 -402.730606611877 -0.000000000056 -402.730606611875 0.000000000002 -402.730606611873 0.000000000001 -402.730606612 16 4.015344030150e+02 -1.810353702692e+03 5.701719481561e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21045709. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75668789e-02 -1.44117978e-01 3.62989673e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009788455 0.030304145 0.012347159 0.000373183 -0.003670453 -0.010885484 0.020150468 -0.001382352 -0.003215100 -0.007581672 0.004199770 -0.006480944 -0.070842967 -0.043261446 0.011051816 -0.007564431 0.000603586 -0.002592842 0.009893769 -0.022174117 -0.008571518 0.024366558 0.009974740 -0.004970815 0.040752479 0.025724719 -0.007454612 -0.000963526 -0.003897248 -0.001696224 -0.000994216 -0.002565927 0.016151863 0.002283612 -0.007182313 -0.000671685 -0.005220308 -0.002465296 0.015318828 0.003044267 0.010005148 -0.002757189 0.000530372 0.007353752 0.001013621 0.002184016 -0.000540090 -0.005097377 -0.007427588 -0.000368001 0.001733275 -0.001647570 -0.003844125 -0.001005915 0.004840408 0.000008490 -0.001618085 0.003611600 0.003177020 -0.000598773 0.070842967 0.015062309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -402.744653864940 -402.744702773921 -0.000048908981 -402.744696651823 0.000006122098 -402.744703942192 -0.000007290368 -402.744707498884 -0.000003556692 -402.744707545686 -0.000000046802 -402.744707579235 -0.000000033550 -402.744707589524 -0.000000010289 -402.744707594550 -0.000000005026 -402.744707594598 -0.000000000047 -402.744707594607 -0.000000000010 -402.744707594609 -0.000000000001 -402.744707595 12 4.007557215022e+02 -1.791481193949e+03 5.612970915127e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21043917. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -18.822967 -13.975503 -9.954564 -9.949180 -9.931124 -9.916233 -9.906717 -9.903961 -9.881811 -1.008831 -0.819437 -0.725825 -0.702188 -0.657811 -0.598580 -0.545261 -0.535745 -0.495258 -0.470802 -0.422746 -0.413689 -0.403400 -0.382774 -0.374657 -0.362172 -0.348794 -0.344229 -0.320619 -0.316088 -0.306571 -0.298617 -0.244983 -0.200507 -0.164348 -0.031520 0.025957 0.067862 0.090296 0.099647 0.112951 0.117262 0.121485 0.131452 0.139907 0.149358 0.155170 0.171850 0.176008 0.180325 0.195461 0.198069 0.205007 0.219570 0.239594 0.267326 0.281054 0.284184 0.287048 0.295474 0.304840 0.314568 0.324022 0.331777 0.350838 0.361360 0.366861 0.379529 0.409009 0.410115 0.427473 0.437403 0.469502 0.490260 0.499843 0.581006 0.596175 0.615662 0.659559 0.683338 0.733979 0.747525 0.777494 0.822901 0.836508 0.862287 0.889049 0.918868 0.945002 0.972028 1.009081 1.044431 1.079990 1.091300 1.102720 1.115643 1.129100 1.143151 1.227242 1.229704 1.300756 1.365133 1.520377 1.695587 22.371633 22.436143 22.533919 22.581265 22.628919 22.653850 22.721861 31.506028 41.496851 29.116219 22.049215 15.955934 15.956769 15.957951 15.959919 15.956015 15.955174 15.957141 2.486077 1.748738 1.806879 1.607204 1.602196 1.595142 1.401715 1.570203 1.604969 1.213947 1.168013 1.216747 1.387871 1.170711 1.453588 1.323222 1.328851 1.353506 1.974266 1.308917 1.578595 1.108601 1.576920 1.298013 1.628633 1.834148 1.508249 1.682104 1.143171 1.260952 1.123939 1.377984 1.435118 1.275970 1.150033 1.704993 1.397499 1.081683 1.096117 1.154006 1.163192 1.216178 1.457450 1.231452 1.141552 1.301757 1.374155 1.490597 1.394428 1.696254 1.442214 1.503160 1.595552 1.924478 1.610368 1.592809 1.743653 1.947421 2.092846 2.076329 1.804506 1.877926 2.598470 1.941008 2.281250 2.356354 2.198482 2.416285 2.982217 2.176528 2.390037 2.541156 2.523692 2.575519 2.594911 3.010029 2.852014 2.814707 3.101127 3.071732 2.767830 2.636602 2.631998 2.619521 2.758016 2.802225 2.605064 2.689497 2.745351 2.710486 2.723026 2.804527 3.571079 5.340127 57.402278 57.401652 57.406167 57.407255 57.382966 57.386029 57.386332 80.073753 105.845974 4.007557215022D+02 PT462.500S 2017-05-23T18:02:58.000+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 O N C C C C C C C H H H H H H H H H H H -0.188952 -0.256081 -0.497061 -0.331470 0.379142 -0.694120 -0.440203 -0.277904 -0.210685 0.233152 0.201089 0.211096 0.184255 0.257360 0.204840 0.236559 0.209797 0.265047 0.257196 0.256943 0.00000 -9.91623 -9.90672 -9.90396 -9.88181 -1.00883 -0.81944 -0.72583 -0.70219 -0.65781 -0.59858 -0.54526 -0.53575 -0.49526 -0.47080 -0.42275 -0.41369 -0.40340 -0.38277 -0.37466 -0.36217 -0.34879 -0.34423 -0.32062 -0.31609 -0.30657 -0.29862 -0.24498 -0.20051 -0.16435 -0.03152 0.02596 0.06786 0.09030 0.09965 0.11295 0.11726 0.12149 0.13145 0.13991 0.14936 0.15517 0.17185 0.17601 0.18032 0.19546 0.19807 0.20501 0.21957 0.23959 0.26733 0.28105 0.28418 0.28705 0.29547 0.30484 0.31457 0.32402 0.33178 0.35084 0.36136 0.36686 0.37953 0.40901 0.41011 0.42747 0.43740 0.46950 0.49026 0.49984 0.58101 0.59617 0.61566 0.65956 0.68334 0.73398 0.74752 0.77749 0.82290 0.83651 0.86229 0.88905 0.91887 0.94500 0.97203 1.00908 1.04443 1.07999 1.09130 1.10272 1.11564 1.12910 1.14315 1.22724 1.22970 1.30076 1.36513 1.52038 1.69559 22.37163 22.43614 22.53392 22.58127 22.62892 22.65385 22.72186 31.50603 41.49685 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 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 -18.82297 -13.97550 -9.95456 -9.94918 -9.93112 -9.91623 -9.90672 -9.90396 -9.88181 -1.00883 -0.81944 -0.72583 -0.70219 -0.65781 -0.59858 -0.54526 -0.53575 -0.49526 -0.47080 -0.42275 -0.41369 -0.40340 -0.38277 -0.37466 -0.36217 -0.34879 -0.34423 -0.32062 -0.31609 -0.30657 -0.29862 -0.24498 -0.20051 -0.16435 -0.03152 0.02596 0.06786 0.09030 0.09965 0.11295 0.11726 0.12149 0.13145 0.13991 0.14936 0.15517 0.17185 0.17601 0.18032 0.19546 0.19807 0.20501 0.21957 0.23959 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13240 0.85929 0.95745 0.89268 1.08666 1.11793 1.21251 0.26198 0.28837 0.44002 1.15940 0.83097 0.83794 0.76125 0.88910 0.96530 1.17857 0.08407 0.15166 0.43340 1.17428 0.81423 0.73031 0.66448 0.83327 0.91743 0.90503 0.05445 0.19086 0.17812 1.17435 0.81434 0.73353 0.60044 0.79431 0.92416 0.90349 0.02791 0.17837 0.16087 1.17447 0.81398 0.77364 0.33103 0.93475 0.72200 0.85730 -0.08746 -0.03918 0.15714 1.17425 0.81435 0.72545 0.68471 0.89691 0.89847 0.91180 0.19095 0.18712 0.20527 1.17434 0.81422 0.74871 0.53275 0.87503 0.93154 0.82935 0.05850 0.21620 0.23964 1.17437 0.81426 0.75476 0.47596 0.92329 0.87483 0.82706 0.17454 -0.00123 0.24117 1.17446 0.81418 0.77207 0.45551 0.72154 0.97027 0.85028 0.06446 0.13984 0.21130 0.51251 0.25774 0.50776 0.29399 0.51643 0.27713 0.51264 0.30787 0.50299 0.23031 0.51044 0.28435 0.50870 0.25761 0.50993 0.27906 0.51175 0.23021 0.51086 0.23823 0.51088 0.23326 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.249310 -0.291671 -0.462449 -0.311760 0.362319 -0.689277 -0.420286 -0.259008 -0.173904 0.229742 0.198244 0.206441 0.179488 0.266704 0.205209 0.233696 0.211001 0.258037 0.250916 0.255866 0.00000 3.88615803e-02 -9.34259917e-02 2.35201833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0988 -0.2375 0.5978 0.6508 -47.4475 -50.3389 -58.1754 0.8650 -3.5750 0.1664 4.5398 1.6484 -6.1881 0.8650 -3.5750 0.1664 36.4729 2.2591 0.9993 14.5673 7.2439 -6.5563 6.7718 -0.1006 -2.6648 4.4327 -1881.7183 -234.4710 -143.6279 28.8666 -38.3174 13.2347 9.3882 2.6527 1.5485 -354.2243 -372.0370 -71.8306 12.6605 -1.8874 -2.7408 0 -402.7447076 3.85E-9 1.21E-4 3.3751982,1.2255185,-4.6007167,0.6431281,-2.657918,0.1237149 C01[X(C7H11N1O1)] 0.0388616 -0.093426 0.2352018 @ -0.000027296 -0.000252532 -0.000153014 0.000039597 -0.000030945 -0.000051417 0.000197363 -0.000052819 -0.000044224 -0.000133334 0.000044895 -0.000055345 -0.000119677 0.000622426 0.000320822 -0.000038991 0.000047260 -0.000014324 0.000223638 -0.000178590 -0.000132493 -0.000017961 -0.000039525 -0.000089189 -0.000221054 -0.000077001 0.000158010 0.000011053 -0.000032112 0.000001731 -0.000016437 -0.000001971 0.000040526 0.000034232 -0.000042881 0.000003277 0.000012047 -0.000000476 0.000041507 -0.000008912 0.000051359 -0.000011298 0.000001638 -0.000007253 0.000000380 0.000028596 -0.000015795 0.000000760 -0.000053375 -0.000001609 0.000005683 0.000020360 -0.000007455 0.000026701 0.000026131 0.000009546 -0.000038984 0.000042382 -0.000034523 -0.000009109 114.081 AuxInfo=1/0/N:6,4,8,7,9,3,5,2,1/CRV:3.3,4.3,5.3,7.3/rA:20ONCCC3CC3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s7;s1s8;s3;s3;s4;s4;s2;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000057507 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:6,4,8,7,9,3,5,2,1/CRV:3.3,4.3,5.3,7.3/rA:20ONCCC3CC3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s7;s1s8;s3;s3;s4;s4;s2;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3583.inp" -scrdir="/scratch/" chk=000057507-Freq.chk nprocshared=8 mem=31GB #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 000057507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 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 (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| 0.000619 0.000120 0.021678 0.008430 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.587362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 426.6836761141 112 260 112 34 34 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:6,4,8,7,9,3,5,2,1/CRV:3.3,4.3,5.3,7.3/rA:20ONCCC3CC3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s7;s1s8;s3;s3;s4;s4;s2;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.034151 0.000000 2.470447 1.484291 0.000000 4.357102 1.479144 2.480927 0.000000 1.419665 2.471734 1.496505 3.803167 0.000000 5.290565 2.482913 3.832561 1.537766 4.948740 0.000000 2.281832 3.633428 2.663777 4.974599 1.383738 6.085536 0.000000 2.283698 4.588460 3.776420 6.014328 2.287772 6.992952 1.451255 0.000000 1.408655 4.281497 3.661522 5.680677 2.270439 6.554948 2.276461 1.382570 0.000000 3.384397 2.117345 1.106228 2.782787 2.118937 4.187213 2.824518 4.175544 4.387409 0.000000 2.740637 2.170167 1.121065 2.717180 2.142431 4.150805 3.346997 4.307681 4.007027 1.786740 0.000000 4.976245 2.104546 2.732009 1.108460 4.136861 2.175558 5.129414 6.343824 6.232934 2.571607 3.042453 0.000000 4.512351 2.170687 2.752287 1.120972 4.116947 2.185107 5.393274 6.371491 5.906701 3.164716 2.508930 1.785405 0.000000 2.664068 1.030232 2.084916 2.091119 2.615963 2.657320 3.839091 4.493549 3.912177 2.974752 2.582520 2.978665 2.565255 0.000000 5.116184 2.774181 4.151829 2.194317 5.078504 1.107070 6.284948 6.994796 6.359453 4.745939 4.382857 3.104245 2.552753 2.517612 0.000000 5.535931 2.726310 4.134305 2.182194 5.096107 1.103847 6.061666 6.975302 6.671690 4.363909 4.700996 2.525176 3.105593 2.949541 1.789208 0.000000 6.280902 3.443994 4.659361 2.189527 5.899829 1.104826 7.048642 8.016665 7.584836 4.896667 4.832447 2.519511 2.513361 3.693783 1.786272 1.795186 0.000000 3.332737 4.080421 3.086391 5.293623 2.203721 6.441986 1.088213 2.275679 3.329409 2.835723 3.832749 5.222005 5.792489 4.499505 6.803944 6.324188 7.345479 0.000000 3.334589 5.618729 4.808634 7.051378 3.339936 8.003671 2.277005 1.088178 2.208119 5.097916 5.350285 7.329985 7.442569 5.533112 8.013745 7.915506 9.037067 2.754572 0.000000 2.119252 5.039353 4.561940 6.393626 3.272464 7.143930 3.355798 2.279763 1.086326 5.380484 4.790415 7.057815 6.547139 4.494920 6.795347 7.299144 8.173579 4.392633 2.789765 0.000000 C7H11NO 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 0 114.081 AuxInfo=1/0/N:6,4,8,7,9,3,5,2,1/CRV:3.3,4.3,5.3,7.3/rA:20ONCCC3CC3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s7;s1s8;s3;s3;s4;s4;s2;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 4.9874344 0.6954982 0.6534483 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= 2926 NPrTT= 14757 LenC2= 2783 LenP2D= 9889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.64D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.576602083200 -402.613627284112 -0.037025200912 -402.716044584345 -0.102417300233 -402.721017719262 -0.004973134917 -402.743740964102 -0.022723244840 -402.744670263569 -0.000929299467 -402.744692516348 -0.000022252779 -402.744698597000 -0.000006080652 -402.744707341319 -0.000008744319 -402.744707194752 0.000000146567 -402.744707451118 -0.000000256366 -402.744707464061 -0.000000012943 -402.744707466920 -0.000000002859 -402.744707467126 -0.000000000205 -402.744707467164 -0.000000000038 -402.744707467163 0.000000000001 -402.744707467 16 4.007557242621e+02 -1.791481195330e+03 5.612970874862e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21044105. IVT= 57978 IEndB= 57978 NGot= 4160749568 MDV= 4140666635 LenX= 4140666635 LenY= 4140653650 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21039317. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.21D-15 1.59D-09 XBig12= 1.27D+02 6.40D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.21D-15 1.59D-09 XBig12= 4.08D+01 1.60D+00. 60 vectors produced by pass 2 Test12= 4.21D-15 1.59D-09 XBig12= 1.33D-01 4.81D-02. 60 vectors produced by pass 3 Test12= 4.21D-15 1.59D-09 XBig12= 2.64D-05 7.07D-04. 30 vectors produced by pass 4 Test12= 4.21D-15 1.59D-09 XBig12= 3.83D-09 1.15D-05. 3 vectors produced by pass 5 Test12= 4.21D-15 1.59D-09 XBig12= 7.37D-13 1.89D-07. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.399 2.803 79.246 7.878 -3.808 58.559 160.205 3.853 149.402 21.982 -16.546 96.367 (Enter /mnt/data/applications/G09/g09/l716.exe) PT315.400S 2017-05-23T18:05:10.000+02:00 -18.82297 -13.97550 -9.95456 -9.94918 -9.93112 -9.91623 -9.90672 -9.90396 -9.88181 -1.00883 -0.81944 -0.72583 -0.70219 -0.65781 -0.59858 -0.54526 -0.53575 -0.49526 -0.47080 -0.42275 -0.41369 -0.40340 -0.38277 -0.37466 -0.36217 -0.34879 -0.34423 -0.32062 -0.31609 -0.30657 -0.29862 -0.24498 -0.20051 -0.16435 -0.03152 0.02596 0.06786 0.09030 0.09965 0.11295 0.11726 0.12149 0.13145 0.13991 0.14936 0.15517 0.17185 0.17601 0.18032 0.19546 0.19807 0.20501 0.21957 0.23959 0.26732 0.28105 0.28418 0.28705 0.29548 0.30484 0.31457 0.32402 0.33178 0.35084 0.36136 0.36686 0.37953 0.40901 0.41012 0.42747 0.43740 0.46950 0.49026 0.49984 0.58101 0.59617 0.61566 0.65956 0.68334 0.73398 0.74752 0.77749 0.82290 0.83651 0.86229 0.88905 0.91887 0.94500 0.97203 1.00908 1.04443 1.07999 1.09130 1.10272 1.11564 1.12910 1.14315 1.22724 1.22970 1.30076 1.36513 1.52038 1.69559 22.37163 22.43614 22.53392 22.58127 22.62892 22.65385 22.72186 31.50603 41.49685 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 O N C C C C C C C H H H H H H H H H H H -0.249310 -0.291673 -0.462460 -0.311757 0.362330 -0.689271 -0.420294 -0.259006 -0.173904 0.229745 0.198245 0.206440 0.179487 0.266705 0.205208 0.233695 0.211000 0.258040 0.250915 0.255865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.249310 -0.024968 -0.034470 0.074171 0.362330 -0.039369 -0.162254 -0.008091 0.081961 0.00000 -3.90653210e-02 9.20667524e-02 2.35696187e-01 1.09399151e+02 2.80341410e+00 7.92463924e+01 7.87790404e+00 -3.80793499e+00 5.85589734e+01 -6.4603 -0.0006 -0.0005 -0.0003 2.9075 15.1655 39.2219 76.5327 84.0588 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 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 39.0717 76.5251 84.0489 116.8976 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