Gaussian 09 GINC-KIMIK2077 CBGUSER 000069361 EM64L-G09RevD.01 3-Jun-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 102.0703 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:21O1NCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24127.inp" -scrdir="/scratch/" chk=000069361.chk nprocshared=4 mem=3GB #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 000069361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 7 3 17 18 4 5 6 7 9 10 11 12 13 14 15 16 8 19 20 21 1.2287 1.4749 1.0196 1.0195 1.5433 1.5353 1.5344 1.525 1.0986 1.0983 1.0961 1.097 1.0935 1.0964 1.0967 1.0946 1.5084 1.0927 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 17 2 2 2 4 4 5 3 3 3 7 7 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 4 7 7 7 19 19 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 17 18 18 4 5 6 5 6 6 7 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 4 8 8 19 20 21 20 21 21 109.9333 109.9533 106.1355 106.6806 107.8253 106.9914 112.1961 112.1276 110.7033 117.2952 109.4601 109.4997 106.228 106.5844 107.3099 111.2758 111.1439 112.2829 107.4741 107.8772 106.5317 111.4875 111.4067 111.602 107.638 107.4977 106.973 123.8112 120.4939 115.6947 109.5938 109.7405 109.5861 108.8376 110.2457 108.8196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 18 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 9 9 10 10 1 1 1 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 6 4 5 6 7 9 10 7 9 10 7 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 8 1 8 1 8 19 20 21 19 20 21 -61.9774 177.318 58.2031 -178.475 60.8204 -58.2944 -177.8616 -56.8066 60.5733 -59.996 61.059 178.4389 65.3201 -173.6248 -56.245 65.2475 -54.4944 -173.716 -51.9358 -171.6777 69.1006 -178.0293 62.2288 -56.9928 -62.2582 58.0128 177.5159 54.3733 174.6442 -65.8526 -179.495 -59.2241 60.2791 3.0918 -177.0506 -119.6357 60.222 126.1583 -53.984 -119.0827 0.3809 119.8175 61.0546 -179.4819 -60.0452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2722 LenP2D= 9917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.26D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00305 0.00330 0.00441 0.00652 0.00896 0.02894 0.03258 0.03500 0.04754 0.05176 0.05463 0.05513 0.05547 0.05637 0.05674 0.06159 0.07163 0.07296 0.10305 0.13738 0.14593 0.15351 0.15920 0.15950 0.15999 0.16000 0.16000 0.16007 0.16076 0.16085 0.16266 0.16382 0.16881 0.23722 0.24660 0.26330 0.28349 0.28825 0.29571 0.31627 0.33448 0.33724 0.33864 0.34030 0.34064 0.34110 0.34267 0.34347 0.34427 0.34523 0.34924 0.35887 0.37304 0.44411 0.44708 0.83927 RFO step: Lambda=-4.27516035D-07. 1 2 3 0.00135845 0.00000140 0.00000000 0.00000084 0.00000009 0.00000009 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 A35 A36 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 2.38312 2.82707 1.94551 1.94358 2.93534 2.92269 2.93956 2.89229 2.09668 2.10249 2.08761 2.09283 2.08074 2.09380 2.09096 2.08529 2.88664 2.09139 2.08027 2.09063 1.96670 1.95529 1.92663 1.83683 1.87071 1.95898 1.93444 1.93553 1.92487 2.06995 1.88288 1.90926 1.88997 1.86915 1.82796 1.92561 1.92485 1.92784 1.88579 1.90994 1.88892 1.93229 1.91948 1.94161 1.88275 1.89248 1.89373 2.16067 2.10771 2.01480 1.92889 1.92006 1.93078 1.90801 1.86458 1.91063 -1.17688 3.04606 0.93010 2.92114 0.86088 -1.25507 -3.09393 -0.93905 1.03987 -1.07716 1.07772 3.05664 1.06695 -3.06136 -1.08244 0.99532 -1.08664 3.10930 -1.00028 -3.08223 1.11371 3.13264 1.05069 -1.03656 -1.04393 1.03506 3.13367 1.00506 3.08405 -1.10053 -3.12849 -1.04950 1.04911 -0.01056 3.12678 -2.16192 0.97542 2.15864 -0.98720 -2.09165 0.01696 2.13007 1.05406 -3.12053 -1.00741 0.00010 0.00011 0.00003 0.00008 0.00017 -0.00001 -0.00002 0.00016 0.00003 0.00004 0.00004 0.00001 0.00007 0.00005 0.00007 -0.00003 0.00011 0.00005 0.00008 0.00004 -0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00016 -0.00001 -0.00004 -0.00009 -0.00004 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00009 0.00002 0.00007 0.00005 0.00011 -0.00003 -0.00007 -0.00002 0.00005 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00015 0.00015 0.00003 0.00005 0.00005 0.00009 -0.00004 -0.00005 0.00007 0.00007 0.00000 0.00001 0.00003 0.00001 0.00004 -0.00003 0.00000 0.00006 0.00000 0.00007 -0.00015 -0.00010 0.00011 -0.00015 -0.00002 0.00008 -0.00009 0.00014 0.00002 0.00008 -0.00004 0.00010 -0.00011 0.00008 -0.00015 -0.00013 -0.00009 -0.00007 -0.00003 0.00018 0.00015 -0.00002 -0.00005 -0.00027 0.00000 0.00022 0.00014 -0.00001 -0.00004 0.00005 -0.00002 0.00011 -0.00008 0.00012 -0.00024 0.00011 0.00100 0.00119 0.00113 0.00106 0.00124 0.00118 0.00126 0.00114 0.00099 0.00111 0.00099 0.00085 0.00118 0.00105 0.00091 -0.00059 -0.00041 -0.00050 -0.00036 -0.00018 -0.00026 -0.00049 -0.00032 -0.00040 0.00014 0.00008 0.00005 0.00009 0.00004 0.00001 0.00010 0.00005 0.00002 0.00068 0.00058 0.00076 0.00066 0.00095 0.00085 -0.00021 0.00000 0.00015 -0.00011 0.00010 0.00025 -0.00001 0.00010 -0.00003 0.00005 0.00044 -0.00013 -0.00005 0.00039 -0.00001 0.00005 0.00008 0.00002 0.00012 0.00011 0.00009 0.00000 0.00030 0.00006 0.00019 0.00003 0.00023 0.00035 0.00040 0.00028 0.00010 -0.00024 0.00004 -0.00003 -0.00014 0.00048 -0.00001 -0.00012 -0.00015 -0.00021 -0.00005 0.00010 -0.00015 0.00009 -0.00004 -0.00011 0.00011 -0.00023 0.00002 -0.00020 0.00008 0.00018 0.00018 0.00027 -0.00006 -0.00021 -0.00012 0.00027 -0.00019 0.00003 -0.00003 0.00003 -0.00231 -0.00255 -0.00230 -0.00332 -0.00355 -0.00331 0.00046 0.00061 0.00048 0.00076 0.00090 0.00078 0.00059 0.00074 0.00061 0.00068 0.00077 0.00067 0.00027 0.00036 0.00026 0.00037 0.00046 0.00036 -0.00004 -0.00007 0.00003 0.00014 0.00011 0.00021 0.00008 0.00005 0.00015 -0.00195 -0.00171 -0.00217 -0.00192 -0.00194 -0.00169 -0.00073 -0.00059 -0.00050 -0.00097 -0.00083 -0.00074 0.00014 0.00025 0.00001 0.00011 0.00049 -0.00003 -0.00009 0.00034 0.00007 0.00012 0.00009 0.00003 0.00016 0.00012 0.00013 -0.00004 0.00030 0.00012 0.00019 0.00010 0.00008 0.00025 0.00051 0.00013 0.00008 -0.00016 -0.00004 0.00012 -0.00012 0.00056 -0.00005 -0.00002 -0.00026 -0.00013 -0.00020 -0.00003 -0.00024 0.00002 -0.00007 0.00007 0.00026 -0.00025 -0.00003 -0.00048 0.00007 0.00040 0.00032 0.00026 -0.00010 -0.00015 -0.00014 0.00038 -0.00027 0.00016 -0.00027 0.00013 -0.00131 -0.00137 -0.00118 -0.00226 -0.00231 -0.00212 0.00172 0.00174 0.00147 0.00187 0.00189 0.00162 0.00177 0.00179 0.00152 0.00009 0.00036 0.00018 -0.00008 0.00018 0.00000 -0.00012 0.00014 -0.00004 0.00010 0.00001 0.00008 0.00024 0.00015 0.00022 0.00018 0.00009 0.00016 -0.00128 -0.00113 -0.00141 -0.00126 -0.00100 -0.00085 -0.00094 -0.00059 -0.00035 -0.00108 -0.00073 -0.00049 2.38326 2.82732 1.94551 1.94368 2.93583 2.92266 2.93947 2.89263 2.09675 2.10261 2.08769 2.09286 2.08090 2.09392 2.09109 2.08526 2.88694 2.09151 2.08046 2.09073 1.96678 1.95554 1.92715 1.83696 1.87079 1.95882 1.93440 1.93565 1.92475 2.07051 1.88283 1.90924 1.88971 1.86902 1.82776 1.92558 1.92461 1.92787 1.88572 1.91001 1.88917 1.93204 1.91945 1.94113 1.88283 1.89288 1.89405 2.16093 2.10760 2.01464 1.92875 1.92044 1.93051 1.90816 1.86431 1.91076 -1.17819 3.04469 0.92892 2.91888 0.85857 -1.25720 -3.09221 -0.93731 1.04134 -1.07529 1.07961 3.05826 1.06872 -3.05957 -1.08092 0.99541 -1.08628 3.10948 -1.00036 -3.08205 1.11371 3.13252 1.05083 -1.03660 -1.04383 1.03507 3.13375 1.00530 3.08420 -1.10031 -3.12831 -1.04941 1.04927 -0.01184 3.12565 -2.16333 0.97416 2.15764 -0.98805 -2.09259 0.01637 2.12972 1.05297 -3.12125 -1.00790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000048 0.005136 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.178098e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 7 3 17 18 4 5 6 7 9 10 11 12 13 14 15 16 8 19 20 21 1.2611 1.496 1.0295 1.0285 1.5533 1.5466 1.5555 1.5305 1.1095 1.1126 1.1047 1.1075 1.1011 1.108 1.1065 1.1035 1.5275 1.1067 1.1008 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 17 2 2 2 4 4 5 3 3 3 7 7 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 4 7 7 7 19 19 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 17 18 18 4 5 6 5 6 6 7 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 4 8 8 19 20 21 20 21 21 112.6836 112.0301 110.3879 105.2426 107.1836 112.2414 110.8355 110.8976 110.2871 118.5995 107.8812 109.3925 108.2875 107.0941 104.7344 110.3293 110.2859 110.4573 108.048 109.4315 108.227 110.7121 109.9784 111.246 107.8739 108.4309 108.5029 123.7975 120.7627 115.4393 110.5172 110.0113 110.6257 109.3206 106.8326 109.471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 17 17 17 18 18 18 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 9 9 10 10 1 1 1 4 4 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 4 5 6 4 5 6 7 9 10 7 9 10 7 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 8 1 8 1 8 19 20 21 19 20 -67.4301 174.5262 53.2907 167.3688 49.3251 -71.9104 -177.2691 -53.8038 59.5801 -61.7167 61.7485 175.1325 61.1315 -175.4032 -62.0193 57.0274 -62.2598 178.1498 -57.3116 -176.5987 63.8108 179.4873 60.2001 -59.3903 -59.8128 59.3045 179.5458 57.5858 176.7032 -63.0555 -179.2492 -60.1319 60.1094 -0.6051 179.1513 -123.8689 55.8875 123.681 -56.5627 -119.8425 0.9715 122.044 60.3931 -178.7929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:21O1NCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.366018 0.000000 2.938149 1.474921 0.000000 2.433258 2.421548 1.543299 0.000000 3.051794 2.432855 1.535270 2.555196 0.000000 3.186262 2.419206 1.534423 2.553467 2.525305 0.000000 1.228686 3.842805 2.620320 1.525030 3.146087 3.194405 0.000000 2.380290 4.985188 3.973031 2.568196 4.560134 4.553302 1.508374 0.000000 3.090159 2.628321 2.172220 1.098647 2.804503 3.493805 2.114047 2.777863 0.000000 3.127285 2.659862 2.172475 1.098306 3.497781 2.765228 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2.648564 2.190506 1.112592 3.511244 2.814368 2.140441 2.781363 1.759778 0.000000 3.669611 2.670679 2.190799 2.778687 1.104715 3.510613 3.477366 4.648973 2.549071 3.776467 0.000000 4.042661 2.714543 2.192314 3.516118 1.107476 2.793208 4.210195 5.648773 3.772403 4.354676 1.790245 0.000000 2.462934 3.418713 2.189707 2.831942 1.101081 2.786596 2.885418 4.294669 3.200496 3.857124 1.800585 1.789332 0.000000 3.653303 2.804792 2.206015 2.797314 3.514797 1.107992 3.484582 4.677859 3.785870 2.594573 4.366388 3.807033 3.808803 0.000000 4.029723 2.788901 2.195492 3.519766 2.789885 1.106487 4.209093 5.658519 4.338408 3.804655 3.800716 2.579873 3.136187 1.790118 0.000000 2.451435 3.490318 2.209402 2.847553 2.807778 1.103488 2.892623 4.312412 3.863562 3.228702 3.824536 3.159057 2.596378 1.794002 1.793592 0.000000 4.855613 1.029519 2.117995 2.711475 3.376710 2.738577 4.178198 5.165683 2.972938 2.492968 3.655908 3.646117 4.253262 2.584897 3.052553 3.764688 0.000000 5.081823 1.028498 2.109541 3.344915 2.593368 2.869390 4.694461 5.923745 3.480212 3.648348 2.850761 2.421806 3.637788 3.273417 2.715923 3.852798 1.689815 0.000000 3.150001 5.147112 4.332130 2.861618 5.195542 4.753583 2.177903 1.106716 3.163031 2.603664 5.335991 6.227057 5.048501 4.580888 5.856601 4.585267 5.092428 6.132175 0.000000 2.549825 5.940856 4.813805 3.521533 5.197957 5.217086 2.167051 1.100831 3.791134 3.785490 5.325492 6.251758 4.705668 5.363197 6.266732 4.729227 6.154232 6.819240 1.800782 0.000000 3.162637 5.095999 4.311415 2.843052 4.722758 5.191642 2.178974 1.106313 2.598446 3.127327 4.534349 5.827441 4.560518 5.346752 6.216927 5.055900 5.331375 6.022021 1.777034 1.802126 0.000000 3.2527012 1.2625303 1.1554661 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2717 LenP2D= 9878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.633493100002 -365.733710447364 -0.100217347362 -365.842694604545 -0.108984157181 -365.295760401796 0.546934202749 -365.855541711547 -0.559781309751 -365.913489740334 -0.057948028787 -365.913706405937 -0.000216665604 -365.913794184518 -0.000087778580 -365.913796779411 -0.000002594894 -365.913925960226 -0.000129180814 -365.913926050601 -0.000000090375 -365.913926059473 -0.000000008873 -365.913926144158 -0.000000084684 -365.913926149444 -0.000000005286 -365.913926149501 -0.000000000058 -365.913926149516 -0.000000000015 -365.913926149513 0.000000000003 -365.913926150 17 3.644992274071e+02 -1.655529878726e+03 5.238006433639e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17099929. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.12196839e-02 -8.14426859e-01 4.85603259e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001443401 0.046733663 0.001813288 0.004079507 -0.014272151 -0.010325445 0.002509375 0.005341551 0.001512066 -0.000765235 0.008816156 -0.000375475 -0.002309341 0.003376404 -0.003534991 -0.011912327 0.012132882 0.005561519 0.003567439 -0.030227685 0.000686832 -0.003388762 0.003032019 -0.000374981 0.003213498 -0.006024235 -0.004149060 0.000434007 -0.007873912 0.003982283 0.000028023 -0.004375324 -0.004374471 0.007482163 0.000096143 0.000947100 -0.005409016 0.002174075 0.002910064 -0.000399523 -0.005925559 0.004978670 0.006337252 0.001347346 -0.001911805 -0.005156527 0.005560262 0.001859255 -0.002418579 -0.011197090 0.006200522 0.009981707 0.005181251 -0.005284204 -0.001617190 -0.008648210 0.003989388 -0.003871542 0.003386676 0.000106715 -0.001828332 -0.008634262 -0.004217269 0.046733663 0.008832319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -365.920786812874 -365.920929134276 -0.000142321402 -365.920928636467 0.000000497809 -365.920930864648 -0.000002228181 -365.921029081497 -0.000098216849 -365.921029178827 -0.000000097330 -365.921029160634 0.000000018194 -365.921029261079 -0.000000100445 -365.921029263148 -0.000000002069 -365.921029263221 -0.000000000074 -365.921029263232 -0.000000000011 -365.921029263233 0.000000000000 -365.921029263 12 3.640397321649e+02 -1.646844435897e+03 5.198087404640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17099111. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 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 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 -18.755864 -13.969508 -9.992545 -9.939431 -9.903555 -9.900165 -9.873158 -9.872463 -0.950950 -0.807272 -0.705682 -0.674956 -0.628229 -0.610223 -0.515456 -0.463070 -0.431722 -0.423705 -0.415628 -0.389081 -0.379591 -0.371589 -0.360696 -0.338585 -0.333183 -0.320600 -0.314701 -0.300619 -0.288224 -0.285360 -0.199419 -0.176971 -0.064084 0.062980 0.083710 0.101454 0.118335 0.121488 0.128505 0.132973 0.141941 0.163448 0.165757 0.169896 0.172215 0.178700 0.191977 0.200079 0.212862 0.217064 0.226775 0.228870 0.256354 0.265499 0.277907 0.293762 0.299811 0.324762 0.331386 0.340228 0.368501 0.388165 0.425208 0.446170 0.453095 0.457435 0.473118 0.495454 0.510986 0.533508 0.557756 0.620287 0.628989 0.660811 0.694671 0.803228 0.823720 0.838035 0.876430 0.909153 0.936007 0.966715 0.976402 0.980716 1.029060 1.052307 1.093208 1.103182 1.109763 1.125657 1.174314 1.192671 1.246225 1.256151 1.285783 1.378212 1.439334 1.643811 22.416794 22.543939 22.620010 22.642492 22.653550 22.672170 31.497895 41.531736 29.117051 22.049063 15.957734 15.962550 15.955046 15.954655 15.956217 15.955979 2.639659 1.681363 1.582660 1.483363 1.395821 1.330767 1.500131 1.557620 1.344479 1.148347 1.028726 1.259299 1.189666 1.211794 1.342833 1.183026 1.570158 1.070079 1.319073 1.640173 1.302872 1.329762 2.301612 1.698288 2.001780 1.155645 1.108823 1.284659 1.170559 1.190406 1.133954 1.121773 1.130996 1.025947 1.034203 1.414086 1.296707 1.196142 1.079336 1.169529 1.287613 1.127759 1.452180 1.431243 1.007527 1.343041 1.681233 1.392641 1.736104 1.533815 1.204562 1.813420 2.188518 2.451100 3.018947 1.379396 2.142281 1.846925 1.829944 2.340450 2.871589 2.128304 1.946976 2.051654 2.028038 2.526668 2.230834 2.620221 2.365436 2.822503 3.059121 3.021893 2.950341 3.069432 2.961504 3.124151 2.666903 2.679239 2.662602 2.637276 2.647679 2.575990 2.632386 2.749601 2.527018 2.881561 2.639916 3.012144 3.506857 5.132920 57.417316 57.409571 57.386073 57.398462 57.393365 57.378842 80.072491 105.845804 3.640397321649D+02 PT655.800S Sat Jun 3 12:56:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.200984 -0.534579 0.268129 -0.546176 -0.737650 -0.745327 0.230353 -0.774510 0.265276 0.216408 0.225666 0.197600 0.257090 0.199114 0.208724 0.253299 0.242306 0.251084 0.232519 0.255902 0.235756 0.00000 -9.90017 -9.87316 -9.87246 -0.95095 -0.80727 -0.70568 -0.67496 -0.62823 -0.61022 -0.51546 -0.46307 -0.43172 -0.42370 -0.41563 -0.38908 -0.37959 -0.37159 -0.36070 -0.33859 -0.33318 -0.32060 -0.31470 -0.30062 -0.28822 -0.28536 -0.19942 -0.17697 -0.06408 0.06298 0.08371 0.10145 0.11833 0.12149 0.12851 0.13297 0.14194 0.16345 0.16576 0.16990 0.17222 0.17870 0.19198 0.20008 0.21286 0.21706 0.22678 0.22887 0.25635 0.26550 0.27791 0.29376 0.29981 0.32476 0.33139 0.34023 0.36850 0.38817 0.42521 0.44617 0.45309 0.45743 0.47312 0.49545 0.51099 0.53351 0.55776 0.62029 0.62899 0.66081 0.69467 0.80323 0.82372 0.83803 0.87643 0.90915 0.93601 0.96672 0.97640 0.98072 1.02906 1.05231 1.09321 1.10318 1.10976 1.12566 1.17431 1.19267 1.24623 1.25615 1.28578 1.37821 1.43933 1.64381 22.41679 22.54394 22.62001 22.64249 22.65355 22.67217 31.49790 41.53174 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 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 -18.75586 -13.96951 -9.99254 -9.93943 -9.90355 -9.90017 -9.87316 -9.87246 -0.95095 -0.80727 -0.70568 -0.67496 -0.62823 -0.61022 -0.51546 -0.46307 -0.43172 -0.42370 -0.41563 -0.38908 -0.37959 -0.37159 -0.36070 -0.33859 -0.33318 -0.32060 -0.31470 -0.30062 -0.28822 -0.28536 -0.19942 -0.17697 -0.06408 0.06298 0.08371 0.10145 0.11833 0.12149 0.12851 0.13297 0.14194 0.16345 0.16576 0.16990 0.17222 0.17870 0.19198 0.20008 0.21286 0.21706 0.22678 0.22887 0.25635 0.26550 0.27791 0.29376 0.29981 0.32476 0.33139 0.34023 0.36850 0.38817 0.42521 0.44617 0.45309 0.45743 0.47312 0.49545 0.51099 0.53351 0.55776 0.62029 0.62899 0.66081 0.69467 0.80323 0.82372 0.83803 0.87643 0.90915 0.93601 0.96672 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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 H 1S 2S 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 21 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 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 H 1S|2S|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|21 H 1S|2S 1.13254 0.85916 0.97570 0.87333 1.35740 1.06185 0.94723 0.45083 0.21356 0.35408 1.15940 0.83102 0.83696 0.80600 0.93786 0.99816 1.11782 0.19667 0.27844 0.41635 1.17447 0.81406 0.73533 0.46829 0.80918 0.82440 0.88103 0.03284 -0.01818 0.01733 1.17430 0.81407 0.72679 0.65061 0.86398 0.89072 0.91931 0.05899 0.17877 0.24568 1.17424 0.81427 0.72431 0.70246 0.92313 0.90877 0.87987 0.22760 0.20509 0.16862 1.17428 0.81427 0.72482 0.69767 0.92397 0.91096 0.86669 0.24048 0.21352 0.15393 1.17472 0.81391 0.79579 0.35454 0.93262 0.85644 0.63247 0.03155 0.01110 0.15978 1.17421 0.81426 0.72667 0.72146 0.88927 0.92631 0.91893 0.16711 0.22059 0.21241 0.50320 0.23228 0.50688 0.27520 0.50980 0.26706 0.51107 0.29234 0.50765 0.23705 0.51131 0.29511 0.51063 0.28591 0.50707 0.23475 0.50431 0.24549 0.50236 0.23435 0.50405 0.26328 0.50565 0.23946 0.50408 0.26028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.225677 -0.578688 0.261261 -0.523201 -0.728375 -0.720590 0.237070 -0.771214 0.264525 0.217922 0.223136 0.196592 0.255298 0.193584 0.203470 0.258177 0.250204 0.263291 0.232677 0.254894 0.235645 0.00000 1.93470816e-01 -9.15200426e-01 2.88116555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4918 -2.3262 0.7323 2.4878 -45.4846 -54.3116 -50.5566 5.7680 2.5239 -3.2935 4.6330 -4.1940 -0.4390 5.7680 2.5239 -3.2935 3.4250 -1.8360 -6.6259 0.1981 -6.5301 0.3830 -6.0903 -1.8680 3.1355 -4.9985 -886.1157 -323.8238 -243.5650 -14.2922 3.0939 -7.8462 -15.5591 0.7724 -5.6046 -224.6270 -208.5392 -91.2123 -13.9432 12.2377 -3.4906 0 -365.9210293 2.712E-9 4.532E-5 3.4445181,-3.1181418,-0.3263763,4.2884038,1.8764659,-2.4486726 C01 [X(C6H13N1O1)] 0.1934708 -0.9152004 0.2881166 @ -0.000061823 0.000098334 -0.000000606 0.000074705 -0.000085540 0.000033723 0.000006100 0.000148676 0.000033704 0.000030401 -0.000051930 -0.000003745 0.000003404 0.000010414 0.000040941 0.000000128 0.000064621 0.000048683 0.000020506 0.000002291 -0.000050600 -0.000082532 0.000010798 0.000014391 -0.000030282 -0.000031037 -0.000010492 -0.000013027 -0.000032755 0.000030341 0.000010952 -0.000016359 -0.000035298 0.000026006 -0.000027812 0.000001243 -0.000063110 0.000036506 0.000001931 0.000016325 -0.000064166 0.000016492 0.000069187 0.000010353 -0.000007830 -0.000005708 -0.000032761 -0.000075935 -0.000039914 -0.000018551 0.000028621 0.000062786 0.000048645 -0.000062019 0.000024120 -0.000059823 0.000017966 -0.000078692 0.000028160 0.000004496 0.000030468 -0.000038063 -0.000026008 102.0703 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:21O1NCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000069361 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:21O1NCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28794.inp" -scrdir="/scratch/" chk=000069361-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 000069361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.000339 0.000080 0.020936 0.006941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.209788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.0749296835 106 244 106 32 32 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 21 21 21 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 0 102.0703 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:21O1NCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.430508 0.000000 2.992319 1.496021 0.000000 2.465812 2.423377 1.553317 0.000000 3.142427 2.448930 1.546621 2.552220 0.000000 3.127320 2.533672 1.555547 2.560522 2.545602 0.000000 1.261093 3.865554 2.651677 1.530537 3.177693 3.178404 0.000000 2.427833 4.997661 4.013882 2.585441 4.573704 4.587440 1.527545 0.000000 3.177413 2.574874 2.168448 1.109517 2.780841 3.504683 2.153900 2.794308 0.000000 3.164505 2.648564 2.190506 1.112592 3.511244 2.814368 2.140441 2.781363 1.759779 0.000000 3.669611 2.670679 2.190800 2.778687 1.104715 3.510613 3.477366 4.648973 2.549070 3.776467 0.000000 4.042660 2.714543 2.192314 3.516117 1.107476 2.793208 4.210195 5.648773 3.772403 4.354676 1.790246 0.000000 2.462934 3.418714 2.189707 2.831941 1.101081 2.786596 2.885418 4.294668 3.200496 3.857123 1.800585 1.789332 0.000000 3.653302 2.804792 2.206015 2.797314 3.514797 1.107992 3.484582 4.677859 3.785870 2.594572 4.366389 3.807033 3.808803 0.000000 4.029722 2.788901 2.195491 3.519764 2.789885 1.106487 4.209093 5.658518 4.338407 3.804654 3.800716 2.579873 3.136187 1.790118 0.000000 2.451434 3.490318 2.209402 2.847552 2.807778 1.103488 2.892623 4.312412 3.863562 3.228702 3.824536 3.159057 2.596377 1.794001 1.793592 0.000000 4.855613 1.029518 2.117995 2.711475 3.376710 2.738578 4.178198 5.165683 2.972939 2.492969 3.655907 3.646117 4.253262 2.584898 3.052554 3.764688 0.000000 5.081824 1.028498 2.109542 3.344915 2.593368 2.869390 4.694462 5.923745 3.480212 3.648348 2.850762 2.421807 3.637789 3.273418 2.715923 3.852798 1.689815 0.000000 3.150002 5.147113 4.332130 2.861619 5.195543 4.753584 2.177903 1.106717 3.163031 2.603664 5.335992 6.227057 5.048501 4.580888 5.856601 4.585268 5.092428 6.132176 0.000000 2.549825 5.940856 4.813805 3.521533 5.197957 5.217086 2.167050 1.100831 3.791134 3.785489 5.325492 6.251758 4.705667 5.363197 6.266732 4.729227 6.154232 6.819240 1.800782 0.000000 3.162637 5.095998 4.311415 2.843053 4.722758 5.191642 2.178974 1.106313 2.598445 3.127326 4.534349 5.827440 4.560517 5.346752 6.216927 5.055899 5.331375 6.022021 1.777034 1.802126 0.000000 C6H13NO 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 0 102.0703 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:21O1NCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2527011 1.2625302 1.1554661 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= 2775 NPrTT= 13737 LenC2= 2717 LenP2D= 9878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.648614762671 -365.743775814558 -0.095161051887 -365.830510831981 -0.086735017424 -365.241054227029 0.589456604952 -365.860448553855 -0.619394326826 -365.919954140414 -0.059505586559 -365.920810467018 -0.000856326605 -365.920912976116 -0.000102509098 -365.920919133446 -0.000006157330 -365.921049141001 -0.000130007555 -365.921049012774 0.000000128227 -365.921049266655 -0.000000253881 -365.921049336799 -0.000000070144 -365.921049347572 -0.000000010773 -365.921049347634 -0.000000000062 -365.921049347647 -0.000000000013 -365.921049347647 0.000000000000 -365.921049348 17 3.640395851405e+02 -1.646844196432e+03 5.198086322606e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17099291. IVT= 53752 IEndB= 53752 NGot= 402653184 MDV= 386516477 LenX= 386516477 LenY= 386504800 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17099396. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.59D-15 1.52D-09 XBig12= 9.45D+01 5.18D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 4.45D+01 2.32D+00. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 2.70D-02 2.01D-02. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 1.82D-05 9.59D-04. 26 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 9.39D-10 4.20D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 1.75D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.869 1.467 75.536 -0.700 -0.889 64.483 116.229 -1.807 142.995 -2.509 -1.640 99.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT457.600S Sat Jun 3 12:59:10 2017 -18.75587 -13.96952 -9.99255 -9.93944 -9.90355 -9.90017 -9.87316 -9.87247 -0.95095 -0.80728 -0.70568 -0.67496 -0.62823 -0.61023 -0.51546 -0.46307 -0.43172 -0.42371 -0.41563 -0.38908 -0.37959 -0.37159 -0.36070 -0.33859 -0.33318 -0.32060 -0.31470 -0.30062 -0.28823 -0.28536 -0.19942 -0.17697 -0.06409 0.06298 0.08371 0.10145 0.11834 0.12149 0.12851 0.13297 0.14194 0.16345 0.16576 0.16990 0.17221 0.17869 0.19196 0.20008 0.21286 0.21705 0.22678 0.22887 0.25635 0.26551 0.27791 0.29375 0.29981 0.32476 0.33138 0.34023 0.36851 0.38816 0.42520 0.44620 0.45308 0.45743 0.47312 0.49545 0.51098 0.53347 0.55775 0.62026 0.62896 0.66080 0.69466 0.80320 0.82371 0.83805 0.87643 0.90915 0.93601 0.96670 0.97640 0.98072 1.02906 1.05230 1.09321 1.10318 1.10976 1.12565 1.17432 1.19268 1.24623 1.25616 1.28579 1.37820 1.43936 1.64383 22.41679 22.54394 22.62001 22.64249 22.65355 22.67217 31.49789 41.53173 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 O N C C C C C C H H H H H H H H H H H H H -0.225681 -0.578687 0.261332 -0.523190 -0.728506 -0.720711 0.237062 -0.771211 0.264518 0.217932 0.223162 0.196618 0.255320 0.193615 0.203499 0.258185 0.250214 0.263314 0.232679 0.254893 0.235645 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.225681 -0.065159 0.261332 -0.040741 -0.053406 -0.065413 0.237062 -0.047995 0.00000 1.70831932e-01 -8.92601987e-01 3.63270333e-01 8.38693832e+01 1.46711125e+00 7.55360372e+01 -6.99884784e-01 -8.89482758e-01 6.44831121e+01 -66.0804 -13.6453 -7.1842 -0.0006 0.0005 0.0008 15.9728 67.7759 118.5166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -65.8136 67.7351 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