Gaussian 09 GINC-KIMIK2068 CBGUSER 000090328 EM64L-G09RevD.01 16-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 126.095 0 1 AuxInfo=1/0/N:8,6,10,9,4,7,5,3,2,1/CRV:3.2,4.3,6.3,7.3,8.1,9.2/rA:19NN2N1CC3CC3CC3C2HHHHHHHHH/rB:;;s1;s1s2;s4;s1;s5;s2s7;s3s6;s4;s4;s6;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9317.inp" -scrdir="/scratch/" chk=000090328.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 000090328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 8 9 4 5 7 5 9 10 6 11 12 8 10 13 14 9 15 16 17 18 19 1.4438 1.3673 1.3665 1.3145 1.3724 1.1604 1.5292 1.0961 1.0977 1.4773 1.47 1.0962 1.0969 1.3751 1.0811 1.0944 1.0939 1.0949 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 1 1 1 6 6 11 1 1 2 4 4 4 10 10 13 1 1 9 5 5 5 16 16 17 2 2 7 1 1 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 5 7 7 9 6 11 12 11 12 12 2 8 8 10 13 14 13 14 14 9 15 15 16 17 18 17 18 18 7 19 19 126.9082 125.6481 107.4438 104.756 113.4747 108.427 107.2413 111.0387 110.1954 106.1309 111.7977 122.2172 125.9851 112.2264 109.9817 109.6486 109.2301 109.3181 106.2554 104.8322 122.7027 132.4651 110.9512 111.3846 110.3277 108.8983 107.594 107.5462 111.1704 121.2954 127.5342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 3 3 10 10 6 6 11 11 -1 -2 180.0889 estimate D2E/DX2|estimate D2E/DX2 180.0179 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 5 5 5 7 7 7 4 4 7 7 4 4 5 5 9 9 5 5 1 1 1 11 11 11 12 12 12 1 1 1 2 2 2 1 1 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 4 4 4 4 4 4 5 5 5 5 7 7 7 7 5 5 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 11 12 6 11 12 2 8 2 8 9 15 9 15 1 8 7 19 10 13 14 10 13 14 10 13 14 16 17 18 16 17 18 2 19 2 19 -90.0488 33.8164 148.0228 89.9972 -146.1376 -31.9312 -179.9738 0.0424 -0.013 -179.9968 179.9458 -0.1252 -0.0157 179.9133 0.0356 -179.9813 -0.0461 -179.9747 179.3929 57.5783 -58.9148 56.9624 -64.8523 178.6547 -60.3384 177.847 61.3539 -64.9996 56.4935 175.8561 115.019 -123.4879 -4.1253 0.0385 179.9617 -179.8804 0.0427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2948 LenP2D= 10762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.93D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00364 0.01081 0.01485 0.01662 0.02183 0.02303 0.02372 0.04415 0.04630 0.04907 0.05514 0.05961 0.06133 0.07120 0.07653 0.07839 0.09187 0.12818 0.14684 0.15994 0.16006 0.16019 0.16077 0.16167 0.16390 0.21994 0.23039 0.23754 0.24033 0.24984 0.28037 0.30710 0.33987 0.34022 0.34091 0.34138 0.34251 0.34329 0.34376 0.35718 0.35873 0.36277 0.36461 0.39627 0.45632 0.47205 0.51642 0.53314 0.62730 1.24424 RFO step: Lambda=-2.59822114D-07. 1 2 3 0.00177024 0.00000261 0.00000000 0.00000253 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.76851 2.65492 2.65856 2.55326 2.65660 2.25463 2.95043 2.08431 2.08503 2.83419 2.78006 2.08967 2.08963 2.63345 2.05502 2.09174 2.09168 2.07970 2.05469 2.21421 2.19377 1.87260 1.84972 1.94189 1.90611 1.91173 1.91313 1.91269 1.87712 1.92989 2.16484 2.18825 1.95293 1.91564 1.91249 1.90586 1.90730 1.86762 1.84494 2.13080 2.30720 1.96112 1.96982 1.88087 1.87932 1.88426 1.88541 1.92757 2.11318 2.24241 3.12240 3.15365 -1.57975 0.53444 2.58604 1.47444 -2.69455 -0.64296 3.07678 -0.08523 0.00950 3.13068 -3.07716 0.08540 -0.00878 -3.12940 -0.00607 -3.12691 0.00035 3.13519 -3.13529 1.02917 -1.01691 1.03782 -1.08091 -3.12699 -1.01845 -3.13717 1.09993 -1.09006 1.03912 3.11944 2.02809 -2.12591 -0.04560 0.00534 -3.12887 3.12296 -0.01125 0.00006 0.00009 -0.00003 0.00001 -0.00010 0.00017 -0.00003 -0.00003 -0.00003 -0.00008 0.00008 0.00000 -0.00002 -0.00015 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00004 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00006 -0.00003 -0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00007 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00004 -0.00001 -0.00001 -0.00003 0.00004 -0.00014 0.00005 0.00003 -0.00006 0.00002 0.00003 0.00004 0.00004 0.00000 0.00001 0.00003 0.00003 0.00000 0.00002 -0.00009 0.00004 -0.00004 -0.00004 -0.00002 -0.00007 0.00010 0.00009 -0.00006 0.00000 -0.00006 0.00006 -0.00004 0.00002 0.00009 0.00002 -0.00001 -0.00007 -0.00008 0.00008 -0.00001 0.00001 -0.00008 -0.00004 0.00005 0.00006 0.00002 0.00008 0.00001 -0.00010 -0.00018 -0.00105 -0.00044 -0.00035 -0.00047 -0.00083 -0.00075 -0.00087 -0.00011 -0.00006 0.00022 0.00028 0.00001 0.00041 -0.00032 0.00008 -0.00003 -0.00008 -0.00018 -0.00005 -0.00021 -0.00022 -0.00020 -0.00023 -0.00024 -0.00022 -0.00027 -0.00028 -0.00026 0.00064 0.00065 0.00059 0.00070 0.00071 0.00065 0.00032 0.00017 -0.00014 -0.00029 0.00025 0.00016 -0.00004 0.00004 -0.00023 0.00008 -0.00014 -0.00009 -0.00003 -0.00008 0.00019 0.00000 -0.00004 -0.00014 -0.00004 -0.00008 -0.00003 0.00000 0.00002 0.00021 0.00009 -0.00023 0.00003 0.00010 -0.00013 0.00009 -0.00023 0.00008 0.00009 0.00004 -0.00014 0.00012 0.00023 -0.00006 0.00004 -0.00001 -0.00016 -0.00005 0.00020 -0.00005 -0.00015 0.00010 -0.00013 -0.00004 -0.00005 0.00012 0.00001 -0.00002 0.00009 -0.00006 0.00018 -0.00014 -0.00183 -0.00215 -0.00206 -0.00070 -0.00101 -0.00093 0.00012 0.00102 -0.00085 0.00004 -0.00059 -0.00046 0.00037 0.00051 0.00096 0.00005 -0.00072 -0.00022 -0.00034 -0.00043 -0.00036 -0.00009 -0.00018 -0.00011 -0.00010 -0.00019 -0.00012 0.00248 0.00239 0.00230 0.00351 0.00342 0.00333 0.00021 -0.00034 0.00005 -0.00050 0.00019 0.00020 -0.00005 0.00003 -0.00026 0.00011 -0.00028 -0.00004 0.00000 -0.00014 0.00021 0.00004 0.00000 -0.00010 -0.00003 -0.00007 -0.00001 0.00003 0.00003 0.00023 0.00000 -0.00019 -0.00002 0.00006 -0.00014 0.00002 -0.00014 0.00017 0.00003 0.00004 -0.00020 0.00019 0.00018 -0.00004 0.00012 0.00000 -0.00017 -0.00012 0.00011 0.00003 -0.00015 0.00010 -0.00021 -0.00008 0.00000 0.00017 0.00003 0.00006 0.00010 -0.00016 0.00000 -0.00118 -0.00227 -0.00250 -0.00254 -0.00153 -0.00176 -0.00179 0.00001 0.00095 -0.00063 0.00032 -0.00059 -0.00005 0.00005 0.00059 0.00093 -0.00003 -0.00090 -0.00026 -0.00055 -0.00065 -0.00056 -0.00032 -0.00042 -0.00033 -0.00037 -0.00047 -0.00038 0.00312 0.00304 0.00289 0.00420 0.00412 0.00398 0.00052 -0.00018 -0.00009 -0.00079 2.76870 2.65512 2.65851 2.55328 2.65635 2.25474 2.95015 2.08427 2.08503 2.83406 2.78027 2.08971 2.08962 2.63335 2.05499 2.09167 2.09167 2.07973 2.05472 2.21444 2.19378 1.87241 1.84970 1.94195 1.90597 1.91176 1.91299 1.91286 1.87715 1.92993 2.16464 2.18844 1.95311 1.91561 1.91261 1.90586 1.90713 1.86750 1.84506 2.13082 2.30705 1.96122 1.96961 1.88079 1.87932 1.88444 1.88544 1.92763 2.11328 2.24226 3.12240 3.15247 -1.58202 0.53194 2.58350 1.47291 -2.69631 -0.64475 3.07678 -0.08428 0.00887 3.13100 -3.07775 0.08535 -0.00873 -3.12881 -0.00514 -3.12694 -0.00055 3.13493 -3.13584 1.02852 -1.01747 1.03750 -1.08133 -3.12732 -1.01882 -3.13764 1.09955 -1.08694 1.04216 3.12233 2.03229 -2.12179 -0.04162 0.00587 -3.12904 3.12286 -0.01205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000039 0.007869 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.842173e-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 1 1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 8 9 4 5 7 5 9 10 6 11 12 8 10 13 14 9 15 16 17 18 19 1.465 1.4049 1.4068 1.3511 1.4058 1.1931 1.5613 1.103 1.1034 1.4998 1.4711 1.1058 1.1058 1.3936 1.0875 1.1069 1.1069 1.1005 1.0873 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0002|-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 4 4 5 5 1 1 1 6 6 11 1 1 2 4 4 4 10 10 13 1 1 9 5 5 5 16 16 17 2 2 7 1 1 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 5 7 7 9 6 11 12 11 12 12 2 8 8 10 13 14 13 14 14 9 15 15 16 17 18 17 18 18 7 19 19 126.8648 125.694 107.2923 105.9812 111.2621 109.2121 109.5343 109.6142 109.5891 107.5513 110.5746 124.0363 125.3777 111.8947 109.7584 109.5777 109.1977 109.2803 107.0066 105.7075 122.0857 132.1929 112.3637 112.8624 107.7661 107.6769 107.9604 108.0263 110.4415 121.0763 128.4809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 3 10 6 11 -1 178.9001 -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 5 5 5 7 7 7 4 4 7 7 4 4 5 5 9 9 5 5 1 1 1 11 11 11 12 12 12 1 1 1 2 2 2 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 4 4 4 4 4 4 5 5 5 5 7 7 7 7 5 5 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 6 11 12 6 11 12 2 8 2 8 9 15 9 15 1 8 7 19 10 13 14 10 13 14 10 13 14 16 17 18 16 17 18 2 19 2 -90.5129 30.6214 148.1689 84.4793 -154.3863 -36.8388 176.2864 -4.8834 0.5444 179.3746 -176.3085 4.8929 -0.5031 -179.3016 -0.3475 -179.1586 0.0199 179.6333 -179.6388 58.9673 -58.2648 59.4626 -61.9314 -179.1635 -58.3527 -179.7466 63.0213 -62.4558 59.5373 178.7305 116.201 -121.8059 -2.6128 0.3062 -179.2708 178.9322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.095 AuxInfo=1/0/N:8,6,10,9,4,7,5,3,2,1/CRV:3.2,4.3,6.3,7.3,8.1,9.2/rA:19NN2N1CC3CC3CC3C2HHHHHHHHH/rB:;;s1;s1s2;s4;s1;s5;s2s7;s3s6;s4;s4;s6;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.220858 0.000000 4.872524 6.943674 0.000000 1.443788 3.612794 3.507797 0.000000 1.367254 1.314545 5.766170 2.514925 0.000000 2.486315 4.438385 2.630391 1.529158 3.380087 0.000000 1.366469 2.266533 5.755172 2.500276 2.203802 3.364324 0.000000 2.491093 2.488499 5.708516 3.023405 1.477315 3.687889 3.618956 0.000000 2.172557 1.372365 6.927559 3.579882 2.128474 4.410473 1.375055 3.574167 0.000000 3.779786 5.824598 1.160391 2.489943 4.680996 1.470001 4.668664 4.743443 5.804616 0.000000 2.070358 3.924909 3.574889 1.096086 2.684511 2.177879 3.304960 2.697016 4.187149 2.743053 0.000000 2.056405 4.229761 3.597177 1.097651 3.308738 2.168424 2.634006 3.984638 3.899562 2.756358 1.753504 0.000000 2.738061 4.268054 3.165438 2.164624 3.202013 1.096197 3.741100 3.225558 4.512454 2.103338 2.547448 3.074785 0.000000 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0.46365 0.34418 0.60770 -0.05087 0.24620 0.02505 0.01330 0.00668 0.02104 -0.00279 -0.00521 0.00614 -0.00020 0.00029 -0.00065 -0.00254 0.00038 -0.00007 0.00001 0.00005 -0.00060 0.00075 0.00123 0.00118 0.00084 0.00399 -0.01821 0.00486 -0.00551 0.00284 -0.00171 -0.01156 0.02073 0.00160 -0.02496 0.01099 -0.03564 0.02219 0.03416 -0.03336 -0.10208 -0.04929 -0.00065 -0.05662 -0.09151 0.10506 -0.00678 0.00451 0.00376 0.02873 -0.05008 -0.09328 0.02965 0.16574 -0.24064 0.16231 -0.45034 -0.07890 -0.53301 -0.45394 0.54059 0.79310 -0.54966 -0.66678 -0.44495 0.15478 -0.58008 0.11021 0.43431 -0.43342 0.79902 1.28691 -0.30516 -0.75353 0.23906 0.09769 0.15428 0.06871 -0.15391 0.25219 -0.09177 -0.26253 0.05359 -0.07420 -0.46795 -0.15802 -0.43811 -0.07065 -0.35474 -0.07993 -0.14911 -0.37048 -0.14172 -0.22210 -0.33718 -0.30498 0.34495 -0.08445 0.04484 -0.02905 0.66194 0.04462 0.17084 0.59798 0.39315 0.25120 -0.33065 -0.43596 0.16936 0.76823 0.71735 0.86335 -0.60480 1.65383 -1.00284 -0.12939 0.97094 -0.86449 -0.88000 -0.29377 -0.76965 0.20604 -0.08432 0.10913 -0.07894 -0.02956 -0.12052 0.03649 0.02346 -0.11757 0.01394 -0.01988 -0.00200 0.00181 -0.00002 0.00001 0.00000 -0.00009 -0.00001 -0.00006 -0.00015 -0.00017 -0.00018 -0.00021 0.00411 -0.00075 0.00522 0.01090 0.06301 -0.05177 0.08317 -0.03319 -0.02767 0.04719 -0.04067 0.00889 0.00411 0.08250 -0.00747 0.05172 0.19981 0.00013 0.00065 -0.18069 -0.00082 -0.00657 -0.00569 0.00602 0.00351 -0.00559 0.00301 0.00699 -0.01145 0.00902 -0.03980 -0.04027 -0.00177 0.00219 -0.02887 -0.04725 0.09741 -0.03764 0.03312 0.04358 0.01672 0.11075 0.01413 0.00950 0.03070 -0.01688 0.02213 0.01231 -0.00583 -0.01399 0.01067 -0.04072 0.09106 0.04379 -0.02594 0.03310 0.07117 0.04876 0.01024 -0.07231 -0.02048 -0.01824 -0.06929 -0.00389 0.04674 -0.06659 -0.09858 -0.01496 0.02745 -0.05427 0.00054 -0.00097 -0.01153 -0.02892 0.04399 -0.03186 0.01460 0.09234 0.07105 -0.14536 0.14395 -0.02026 -0.15910 -0.17562 -0.14371 -0.25560 0.18260 0.13333 -1.13431 -0.15850 0.30088 -0.14995 0.33270 0.40038 0.51479 0.23710 0.30179 0.03151 0.01158 0.00817 0.01062 -0.00077 -0.00016 0.00688 0.00089 0.00160 -0.00036 0.00063 -0.00001 -0.00002 0.00024 0.00017 -0.00035 0.00013 -0.00027 0.00041 0.00081 0.00318 -0.00738 0.00347 -0.00640 0.00623 0.00536 0.00480 0.02183 -0.01661 -0.00887 0.01339 -0.00943 0.02321 -0.00495 0.03982 -0.00648 0.02827 0.12522 0.02085 0.00622 -0.09257 0.00571 -0.00492 -0.00361 0.00618 -0.04738 -0.00622 -0.00742 0.00673 -0.09896 0.09252 -0.50164 -0.43298 -0.24732 -0.02744 -0.27986 -0.58887 0.80210 -0.27731 0.05343 0.38059 0.34366 1.26201 0.02685 -0.08477 0.82456 -0.42362 0.47089 0.11323 -0.15418 -0.39376 -0.02596 -0.80426 -0.36507 -0.42750 -0.16735 0.89159 0.63788 0.48000 0.26493 -0.70867 -0.12546 0.06432 -0.54258 -0.54408 0.64173 -0.74730 -0.58901 -0.34177 0.17106 -0.32164 -0.02053 -0.06574 -0.51463 -0.05482 0.15244 -0.05919 0.39875 0.45004 0.21128 0.21764 -0.84118 -0.00010 0.81150 0.49629 0.93730 0.47759 -0.86208 -0.64564 2.10082 0.71014 0.01253 0.07954 -0.52430 -0.68574 -0.60339 -0.53219 -0.63705 -0.15600 -0.03386 -0.03103 -0.06283 0.00909 0.00743 -0.12689 -0.00590 -0.00399 0.00163 -0.02258 0.00013 0.00000 -0.00027 0.00001 0.00003 -0.00003 -0.00018 -0.00032 -0.00012 -0.00008 0.01383 -0.00310 0.02290 0.00539 -0.03708 -0.00279 0.06489 0.11059 -0.03923 -0.01262 0.07424 -0.05981 0.03493 0.08656 0.07267 -0.11093 0.13624 0.04637 0.02399 0.15071 -0.01123 -0.00422 0.00574 0.00070 0.06802 0.00101 0.00801 0.00271 0.00540 -0.00123 0.00147 -0.00620 0.03171 -0.01454 0.00765 0.01380 0.06653 -0.00062 -0.06236 -0.00383 0.02490 0.01378 -0.05308 0.06020 0.00610 0.05529 -0.08489 0.06851 -0.04265 0.03712 0.00054 0.01756 0.06699 -0.00913 0.06091 -0.00631 -0.08342 -0.03559 0.15812 -0.03017 0.00040 -0.05588 0.00190 0.02529 -0.01183 -0.02230 -0.04656 -0.07381 0.01642 -0.02617 -0.00001 -0.00327 -0.07660 0.01095 0.08710 -0.04133 0.07557 -0.08356 -0.14503 0.04564 -0.13997 -0.02056 0.00200 -0.11391 -0.00475 -0.21560 -0.08928 -0.02520 0.04648 -0.70922 0.56340 0.39610 -0.69019 -0.13007 0.37535 -0.50912 -0.20704 0.72260 0.00926 0.02024 0.01000 -0.00490 0.00072 -0.00279 0.00096 -0.00461 -0.00242 0.01552 -0.00084 -0.00002 0.00120 -0.00087 -0.00026 -0.00027 0.00231 0.00012 -0.00019 0.00032 0.00507 0.00177 0.00427 0.00109 -0.00596 -0.00610 0.00006 0.01609 0.00984 -0.00922 0.01122 -0.01272 0.00971 0.03727 0.03099 -0.04063 0.11452 0.01797 0.02388 0.12317 -0.01021 -0.00752 0.00160 -0.00057 0.10791 -0.00071 -0.00187 -0.00061 0.00757 0.00411 -0.07567 -0.16812 -0.02912 -0.15898 0.21838 0.05747 0.03364 0.17467 -0.38102 0.32211 0.21526 0.29773 -0.50072 0.59343 0.07177 0.56327 -0.65946 0.24093 -0.33835 0.36761 -0.01196 0.32205 0.57205 -0.41579 0.77097 -0.50138 -1.32797 -0.87899 2.70904 -0.56732 -0.01255 -0.94857 0.50663 0.57681 -0.29216 -0.04749 -1.29740 -0.42863 0.60434 -0.54230 0.11201 -0.71403 -1.76635 -0.50780 -0.66549 0.10117 -0.25886 -0.08276 1.69034 -0.29114 -0.11910 0.93767 -1.03285 -0.22837 -0.43467 1.38460 0.28326 -0.33707 0.04443 2.03970 -1.52278 -1.35316 1.80273 0.39841 -0.92144 1.40044 0.64880 -2.39718 -0.01648 0.01085 -0.08472 0.03842 -0.01828 0.03308 -0.00029 0.03414 0.01536 -0.07470 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15914 0.83105 0.83678 0.64680 0.99407 1.01005 1.12522 0.07884 0.04284 0.38768 1.15975 0.83033 0.89023 0.72785 1.06620 0.98596 0.89032 0.20289 0.02667 0.28949 1.16038 0.82964 0.95072 0.72959 1.06898 0.83064 0.83743 0.15354 0.20668 0.21018 1.17423 0.81429 0.73487 0.64302 0.77811 0.99135 0.90200 0.02685 0.22731 0.10772 1.17428 0.81424 0.77504 0.22103 0.85245 0.89256 0.85466 0.09671 -0.08657 0.20258 1.17420 0.81423 0.73115 0.62279 0.82868 0.96932 0.91579 0.05416 0.20572 0.10684 1.17427 0.81425 0.75781 0.41581 0.89955 0.87207 0.87224 0.05483 0.11152 0.26041 1.17412 0.81433 0.72577 0.69062 0.94757 0.88821 0.93252 0.23921 0.15964 0.19551 1.17431 0.81421 0.76135 0.47549 0.93878 0.86177 0.83396 0.16613 0.09051 0.23809 1.17460 0.81382 0.78349 0.31015 0.94224 0.79149 0.80474 0.12142 0.21347 0.20038 0.51567 0.23175 0.51511 0.23214 0.50772 0.22693 0.50700 0.22200 0.51408 0.22334 0.51205 0.25529 0.51433 0.26517 0.50665 0.21669 0.51838 0.22551 0.1843 -0.7284 0.1243 0.7616 -91.4624 -52.5942 -58.5474 1.6771 -3.2177 0.3692 -23.9278 14.9405 8.9873 1.6771 -3.2177 0.3692 -79.8795 -7.0260 0.4280 -3.8599 -18.1902 -6.4747 8.2676 0.3976 0.3962 -2.4584 -2471.5895 -423.7989 -122.3451 50.6445 -38.2231 -6.2594 -3.8975 -4.2058 0.9541 -360.3538 -332.0627 -95.2361 8.7393 0.9091 -2.8343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:8,6,10,9,4,7,5,3,2,1/CRV:3.2,4.3,6.3,7.3,8.1,9.2/rA:19NN2N1CC3CC3CC3C2HHHHHHHHH/rB:;;s1;s1s2;s4;s1;s5;s2s7;s3s6;s4;s4;s6;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.265730 0.000000 4.916709 7.013298 0.000000 1.465033 3.680108 3.544425 0.000000 1.404924 1.351126 5.842064 2.567050 0.000000 2.498586 4.454370 2.664094 1.561301 3.416147 0.000000 1.406849 2.299295 5.788132 2.555513 2.264522 3.352145 0.000000 2.565529 2.534037 5.878482 3.125792 1.499790 3.826750 3.711742 0.000000 2.232214 1.405813 6.977209 3.655802 2.201764 4.408430 1.393563 3.663431 0.000000 3.798744 5.859039 1.193099 2.512959 4.728317 1.471146 4.670782 4.891419 5.819529 0.000000 2.103885 4.015401 3.610521 1.102970 2.732522 2.193250 3.398922 2.765132 4.303726 2.766347 0.000000 2.108242 4.339111 3.597801 1.103351 3.390583 2.193209 2.744623 4.086657 4.028603 2.757596 1.779860 0.000000 2.750497 4.265108 3.207432 2.197217 3.222478 1.105806 3.724225 3.364666 4.495894 2.111151 2.541602 3.104902 0.000000 2.742264 4.555443 3.208023 2.194866 3.783591 1.105784 3.124275 4.504449 4.216949 2.112182 3.103093 2.545869 1.777877 0.000000 2.187957 3.368160 5.690923 2.853347 3.300023 3.511632 1.087471 4.689794 2.271622 4.657365 3.831919 2.659349 4.127883 3.058997 0.000000 2.937791 3.250322 5.874545 3.207986 2.176674 4.166867 4.161429 1.106903 4.268772 5.014455 2.534308 4.016536 3.889374 4.977465 5.051771 0.000000 2.927351 3.285362 5.264165 3.121559 2.182768 3.384916 4.167493 1.106870 4.297202 4.323868 2.736517 4.190893 2.689463 4.152222 5.057057 1.787304 0.000000 3.430488 2.618857 6.919604 4.186738 2.113720 4.823872 4.361137 1.100528 3.965804 5.928247 3.860955 5.131325 4.251861 5.420497 5.411767 1.785404 1.786124 0.000000 3.297171 2.176356 7.940103 4.687046 3.231826 5.374068 2.238288 4.640363 1.087297 6.784344 5.374108 4.958894 5.469350 5.045204 2.800900 5.258134 5.297260 4.791127 0.000000 3.0205872 0.7040214 0.6021832 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2943 LenP2D= 10691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.02D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -435.612548688547 -435.610242520461 0.002306168086 -435.721819976067 -0.111577455606 -435.744355756501 -0.022535780434 -435.772178503669 -0.027822747168 -435.776394109335 -0.004215605666 -435.776600119554 -0.000206010219 -435.776608935276 -0.000008815721 -435.776611009071 -0.000002073795 -435.776571221103 0.000039787968 -435.776571364098 -0.000000142995 -435.776571349626 0.000000014472 -435.776571369775 -0.000000020149 -435.776571372020 -0.000000002245 -435.776571372203 -0.000000000183 -435.776571372205 -0.000000000002 -435.776571372218 -0.000000000013 -435.776571372 17 4.344084063414e+02 -1.982638743829e+03 6.277458869918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25688041. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.25147608e-02 -2.86587575e-01 4.89006622e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.024076461 0.003104745 0.004059438 -0.030635878 0.006804131 -0.007949444 0.069625684 0.005968226 0.019491356 0.001179113 -0.001784035 0.017131907 0.013928779 0.036238935 -0.000094125 0.006307679 0.000210930 -0.005244575 -0.001448256 -0.028840804 -0.000513311 -0.000968465 0.008182935 -0.000208541 -0.024731367 -0.027731203 -0.005335590 -0.068752845 -0.006031014 -0.020132323 0.003367800 0.004895922 0.000844656 0.004511324 -0.003031383 0.002129679 -0.000348578 0.005327431 -0.003755300 0.000176342 -0.005239810 -0.002819086 0.000575092 -0.003710618 0.000799340 0.004037286 0.004959248 0.006556051 0.007295437 0.004119279 -0.003298749 -0.003925092 -0.000243785 -0.000948230 -0.004270517 -0.003199129 -0.000713153 0.069625684 0.017087411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -435.786958209359 -435.787000598689 -0.000042389330 -435.787000422005 0.000000176684 -435.787000793406 -0.000000371402 -435.787000832295 -0.000000038888 -435.787000837794 -0.000000005500 -435.787000837921 -0.000000000127 -435.787000837968 -0.000000000047 -435.787000837982 -0.000000000014 -435.787000837975 0.000000000007 -435.787000838 10 4.336432427710e+02 -1.965199698273e+03 6.195685237003e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686573. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 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 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 -14.068948 -14.032126 -13.986573 -9.982006 -9.970572 -9.967116 -9.966196 -9.937507 -9.919115 -9.913230 -0.944784 -0.855038 -0.826393 -0.745953 -0.714417 -0.653124 -0.628349 -0.553138 -0.519420 -0.493001 -0.474247 -0.458503 -0.425843 -0.409975 -0.397771 -0.392805 -0.368534 -0.364981 -0.352709 -0.350416 -0.317517 -0.310631 -0.306428 -0.246649 -0.215384 -0.207004 -0.039782 -0.027645 -0.019514 0.015190 0.049238 0.058803 0.082856 0.094707 0.099099 0.103601 0.114468 0.131080 0.144656 0.147574 0.163074 0.166110 0.176240 0.181463 0.194169 0.213992 0.223839 0.237887 0.254093 0.270519 0.283478 0.291837 0.297535 0.310334 0.321816 0.331047 0.340545 0.356130 0.366163 0.371655 0.383576 0.396495 0.417385 0.427803 0.447957 0.454339 0.469761 0.494451 0.538604 0.586265 0.595835 0.603404 0.626002 0.635881 0.660096 0.704645 0.756708 0.783065 0.821730 0.846159 0.855400 0.860416 0.891665 0.910935 0.965547 1.010688 1.037653 1.077316 1.099094 1.120288 1.129884 1.174758 1.248668 1.274763 1.285344 1.314092 1.424378 1.460259 22.385765 22.416022 22.438940 22.532700 22.614175 22.620248 22.629859 31.443186 31.468580 31.528636 22.045586 22.047930 22.047438 15.958617 15.956949 15.949782 15.956783 15.956109 15.955766 15.955958 1.799801 2.191571 1.906896 1.673579 1.542282 1.679008 1.589245 1.502927 1.415483 1.431764 1.394220 1.045142 1.166800 1.276069 1.312127 1.168839 1.288063 1.336858 1.225328 1.288347 1.961708 1.474579 1.429331 1.668246 1.922501 1.299988 1.763390 1.703735 1.772128 1.743854 1.233367 1.124541 1.243043 1.217883 1.367868 1.569573 1.404309 1.462339 1.318575 1.247617 1.235401 1.338213 1.165769 1.223283 1.411226 1.555644 1.655381 1.293483 1.164160 1.602638 1.731544 1.309813 1.420172 1.828114 1.836315 1.448029 1.560359 1.546843 1.653103 1.829310 2.005437 1.764378 1.542581 2.213746 2.279595 2.057098 1.731649 3.170478 2.521961 2.486125 2.375129 2.082754 2.184864 1.787380 2.025758 2.235997 2.753613 2.910739 3.136814 3.084709 3.195569 2.921360 2.900666 2.742349 2.955552 2.908803 2.531094 2.668993 2.668126 2.740029 2.734673 2.726145 2.859469 3.273598 3.519632 3.518948 3.292652 3.710514 57.413230 57.402711 57.410584 57.400728 57.382745 57.384832 57.394340 80.072665 80.061853 80.070063 4.336432427710D+02 PT769.900S 2017-06-16T19:14:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N C C C C C C C H H H H H H H H H -0.112466 -0.069694 0.022228 -0.399747 0.203033 -0.422871 -0.232765 -0.767503 -0.354606 -0.155812 0.252579 0.252749 0.265356 0.271003 0.262583 0.232661 0.220502 0.276654 0.256114 0.00000 -9.96712 -9.96620 -9.93751 -9.91912 -9.91323 -0.94478 -0.85504 -0.82639 -0.74595 -0.71442 -0.65312 -0.62835 -0.55314 -0.51942 -0.49300 -0.47425 -0.45850 -0.42584 -0.40997 -0.39777 -0.39281 -0.36853 -0.36498 -0.35271 -0.35042 -0.31752 -0.31063 -0.30643 -0.24665 -0.21538 -0.20700 -0.03978 -0.02765 -0.01951 0.01519 0.04924 0.05880 0.08286 0.09471 0.09910 0.10360 0.11447 0.13108 0.14466 0.14757 0.16307 0.16611 0.17624 0.18146 0.19417 0.21399 0.22384 0.23789 0.25409 0.27052 0.28348 0.29184 0.29754 0.31033 0.32182 0.33105 0.34055 0.35613 0.36616 0.37166 0.38358 0.39650 0.41738 0.42780 0.44796 0.45434 0.46976 0.49445 0.53860 0.58627 0.59583 0.60340 0.62600 0.63588 0.66010 0.70464 0.75671 0.78306 0.82173 0.84616 0.85540 0.86042 0.89167 0.91094 0.96555 1.01069 1.03765 1.07732 1.09909 1.12029 1.12988 1.17476 1.24867 1.27476 1.28534 1.31409 1.42438 1.46026 22.38577 22.41602 22.43894 22.53270 22.61418 22.62025 22.62986 31.44319 31.46858 31.52864 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 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 -14.06895 -14.03213 -13.98657 -9.98201 -9.97057 -9.96712 -9.96620 -9.93751 -9.91912 -9.91323 -0.94478 -0.85504 -0.82639 -0.74595 -0.71442 -0.65312 -0.62835 -0.55314 -0.51942 -0.49300 -0.47425 -0.45850 -0.42584 -0.40997 -0.39777 -0.39281 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15923 0.83105 0.83333 0.69105 0.97782 0.98747 1.11685 0.10341 0.06626 0.39184 1.15986 0.83028 0.89277 0.76478 1.04675 0.96404 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-0.757075 -0.330862 -0.139469 0.248537 0.252382 0.265369 0.271307 0.257953 0.232443 0.221592 0.274595 0.253390 0.00000 -1.23762123e-02 -2.34989775e-01 1.30395866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0315 -0.5973 0.3314 0.6838 -91.8312 -51.9876 -59.0312 2.3037 -2.7201 0.6103 -24.2145 15.6291 8.5854 2.3037 -2.7201 0.6103 -87.8816 -4.2974 2.6657 -5.7424 -15.2221 -3.4520 8.2902 0.9075 1.2891 -3.1353 -2531.7662 -445.2636 -131.1268 80.5026 -27.1568 10.7675 -7.5563 -3.3722 -3.8506 -367.4277 -340.4174 -100.2815 10.4458 1.8131 3.0633 0 -435.7870008 3.37E-9 6.934E-5 -18.0028906,11.6198302,6.3830604,1.7127588,-2.0223359,0.4537081 C01 [X(C7H9N3)] -0.0123762 -0.2349898 0.1303959 @ 0.000106776 -0.000115712 -0.000099563 0.000012734 -0.000134935 -0.000087773 0.000163159 0.000054200 0.000032216 0.000088207 -0.000001866 0.000149550 -0.000114991 0.000149522 0.000055303 -0.000088125 0.000042783 -0.000005943 -0.000177608 0.000094727 -0.000045487 0.000021328 -0.000033089 0.000023596 0.000131466 0.000066074 0.000106242 -0.000077443 -0.000090346 -0.000002499 -0.000009882 0.000000571 -0.000054005 -0.000031845 0.000005570 -0.000035955 -0.000019334 0.000002938 0.000011328 0.000021497 0.000012851 0.000010904 -0.000001580 0.000016489 -0.000025585 0.000029060 -0.000019010 -0.000032810 -0.000019306 -0.000015989 0.000002345 -0.000033822 -0.000019357 0.000010730 -0.000000290 -0.000015422 -0.000012595 126.095 AuxInfo=1/0/N:8,6,10,9,4,7,5,3,2,1/CRV:3.2,4.3,6.3,7.3,8.1,9.2/rA:19NN2N1CC3CC3CC3C2HHHHHHHHH/rB:;;s1;s1s2;s4;s1;s5;s2s7;s3s6;s4;s4;s6;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000090328 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.095 0 1 AuxInfo=1/0/N:8,6,10,9,4,7,5,3,2,1/CRV:3.2,4.3,6.3,7.3,8.1,9.2/rA:19NN2N1CC3CC3CC3C2HHHHHHHHH/rB:;;s1;s1s2;s4;s1;s5;s2s7;s3s6;s4;s4;s6;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26412.inp" -scrdir="/scratch/" chk=000090328-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000212 0.000071 0.023701 0.006585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.224690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 476.2009544554 118 276 118 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:8,6,10,9,4,7,5,3,2,1/CRV:3.2,4.3,6.3,7.3,8.1,9.2/rA:19NN2N1CC3CC3CC3C2HHHHHHHHH/rB:;;s1;s1s2;s4;s1;s5;s2s7;s3s6;s4;s4;s6;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.265730 0.000000 4.916710 7.013298 0.000000 1.465033 3.680108 3.544426 0.000000 1.404924 1.351126 5.842064 2.567050 0.000000 2.498586 4.454370 2.664094 1.561300 3.416147 0.000000 1.406849 2.299294 5.788133 2.555514 2.264522 3.352145 0.000000 2.565529 2.534036 5.878482 3.125792 1.499790 3.826750 3.711741 0.000000 2.232214 1.405813 6.977209 3.655802 2.201763 4.408430 1.393563 3.663430 0.000000 3.798744 5.859039 1.193099 2.512959 4.728317 1.471146 4.670782 4.891419 5.819529 0.000000 2.103885 4.015401 3.610521 1.102970 2.732522 2.193250 3.398923 2.765132 4.303726 2.766347 0.000000 2.108242 4.339110 3.597801 1.103351 3.390583 2.193208 2.744623 4.086656 4.028603 2.757596 1.779859 0.000000 2.750497 4.265107 3.207432 2.197217 3.222478 1.105805 3.724226 3.364666 4.495894 2.111150 2.541601 3.104902 0.000000 2.742263 4.555442 3.208024 2.194866 3.783590 1.105784 3.124275 4.504449 4.216948 2.112182 3.103092 2.545869 1.777877 0.000000 2.187956 3.368160 5.690923 2.853347 3.300022 3.511632 1.087471 4.689794 2.271621 4.657366 3.831919 2.659349 4.127883 3.058997 0.000000 2.937791 3.250322 5.874546 3.207986 2.176675 4.166867 4.161429 1.106903 4.268772 5.014455 2.534308 4.016535 3.889375 4.977465 5.051771 0.000000 2.927352 3.285362 5.264165 3.121559 2.182768 3.384915 4.167493 1.106870 4.297201 4.323868 2.736517 4.190893 2.689463 4.152222 5.057057 1.787304 0.000000 3.430489 2.618857 6.919604 4.186738 2.113721 4.823872 4.361137 1.100528 3.965804 5.928247 3.860956 5.131325 4.251861 5.420497 5.411767 1.785404 1.786123 0.000000 3.297172 2.176356 7.940103 4.687047 3.231826 5.374069 2.238288 4.640363 1.087298 6.784344 5.374108 4.958894 5.469351 5.045203 2.800900 5.258134 5.297260 4.791127 0.000000 C7H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:8,6,10,9,4,7,5,3,2,1/CRV:3.2,4.3,6.3,7.3,8.1,9.2/rA:19NN2N1CC3CC3CC3C2HHHHHHHHH/rB:;;s1;s1s2;s4;s1;s5;s2s7;s3s6;s4;s4;s6;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.0205878 0.7040214 0.6021832 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= 3081 NPrTT= 15813 LenC2= 2943 LenP2D= 10691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.02D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -435.633430392229 -435.609570977119 0.023859415110 -435.732337471968 -0.122766494849 -435.750774031686 -0.018436559718 -435.780346894479 -0.029572862793 -435.786499234400 -0.006152339921 -435.786881006164 -0.000381771763 -435.786895535096 -0.000014528932 -435.786898409867 -0.000002874772 -435.787001533508 -0.000103123640 -435.787001672924 -0.000000139416 -435.787001682368 -0.000000009445 -435.787001715792 -0.000000033424 -435.787001719792 -0.000000004000 -435.787001720244 -0.000000000452 -435.787001720243 0.000000000001 -435.787001720254 -0.000000000010 -435.787001720 17 4.336432373424e+02 -1.965199715068e+03 6.195685215504e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25686769. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25681622. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 1.75D+02 5.69D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 1.30D+02 3.64D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 7.42D-01 1.08D-01. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 5.67D-04 4.04D-03. 33 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 6.15D-08 4.65D-05. 6 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 5.08D-12 2.27D-07. 1 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 7.41D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 268 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.372 4.365 87.394 10.075 -0.228 56.314 213.584 5.849 153.241 32.718 -1.963 91.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT497.900S 2017-06-16T21:33:19.000+02:00 -14.06895 -14.03213 -13.98657 -9.98201 -9.97057 -9.96712 -9.96620 -9.93750 -9.91912 -9.91323 -0.94479 -0.85504 -0.82639 -0.74595 -0.71442 -0.65312 -0.62835 -0.55314 -0.51942 -0.49300 -0.47425 -0.45850 -0.42584 -0.40997 -0.39777 -0.39281 -0.36853 -0.36498 -0.35271 -0.35042 -0.31752 -0.31063 -0.30643 -0.24665 -0.21538 -0.20700 -0.03978 -0.02765 -0.01952 0.01519 0.04924 0.05880 0.08286 0.09470 0.09910 0.10359 0.11447 0.13108 0.14466 0.14757 0.16307 0.16611 0.17623 0.18145 0.19416 0.21399 0.22384 0.23788 0.25409 0.27051 0.28345 0.29184 0.29753 0.31033 0.32182 0.33104 0.34053 0.35614 0.36615 0.37164 0.38355 0.39650 0.41739 0.42780 0.44795 0.45433 0.46975 0.49444 0.53860 0.58626 0.59583 0.60340 0.62601 0.63589 0.66009 0.70464 0.75671 0.78308 0.82173 0.84616 0.85540 0.86042 0.89167 0.91093 0.96555 1.01069 1.03765 1.07731 1.09909 1.12029 1.12988 1.17476 1.24866 1.27476 1.28534 1.31407 1.42437 1.46026 22.38576 22.41602 22.43894 22.53270 22.61417 22.62025 22.62986 31.44318 31.46858 31.52863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N C C C C C C C H H H H H H H H H -0.158265 -0.114322 -0.004526 -0.391456 0.239766 -0.418276 -0.203059 -0.757091 -0.330881 -0.139468 0.248539 0.252381 0.265369 0.271309 0.257947 0.232448 0.221593 0.274600 0.253392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N C C C C C C C -0.158265 -0.114322 -0.004526 0.109464 0.239766 0.118402 0.054888 -0.028450 -0.077489 -0.139468 0.00000 -5.45991936e-03 -2.31090249e-01 1.37633248e-01 1.18372203e+02 4.36464570e+00 8.73937901e+01 1.00754802e+01 -2.27951183e-01 5.63138464e+01 -0.0007 -0.0002 0.0005 7.0354 8.5981 16.1551 48.8036 67.5448 82.6893 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 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 48.8030 67.4855 82.6861 120.9917 170.1062 232.0691 266.1075 349.7593 372.7305 418.2465 481.7344 627.2405 657.1647 670.4213 732.1384 745.7628 774.3960 844.3877 894.5885 945.2976 964.3503 1011.8444 1017.6017 1044.2952 1065.9272 1120.8182 1152.0818 1211.8172 1262.4325 1275.2675 1285.6009 1357.7877 1359.2966 1394.6527 1398.5644 1449.5823 1459.9942 1471.9065 1472.8926 1493.6269 1508.0924 2202.5458 2973.9609 3007.4431 3031.7410 3044.8057 3061.7093 3097.3299 3119.5867 3220.7990 3249.3720 4.5555 2.4729 4.4762 1.1222 6.7033 3.1910 2.4202 4.5441 3.6188 2.7132 7.1440 3.4602 4.4988 4.5681 1.3011 3.7050 1.2928 1.3669 5.7714 4.6228 1.6726 3.1369 2.5512 1.4695 1.4287 1.9883 1.8532 2.0832 1.8761 1.5937 1.3181 1.6841 1.7306 2.1706 1.4044 1.0889 1.3924 1.0823 1.7007 1.4472 4.6826 12.4343 1.0400 1.0592 1.0600 1.0979 1.1017 1.1060 1.0952 1.0908 1.1089 0.0064 0.0066 0.0180 0.0097 0.1143 0.1013 0.1010 0.3275 0.2962 0.2796 0.9768 0.8021 1.1447 1.2097 0.4109 1.2141 0.4568 0.5742 2.7213 2.4339 0.9165 1.8923 1.5565 0.9442 0.9564 1.4717 1.4492 1.8025 1.7617 1.5270 1.2836 1.8293 1.8840 2.4875 1.6184 1.3481 1.7487 1.3815 2.1738 1.9022 6.2747 35.5403 5.4193 5.6443 5.7404 5.9971 6.0845 6.2517 6.2796 6.6671 6.8984 7.0140 3.8481 9.3568 0.4378 2.3745 5.1710 1.9540 6.1259 1.6044 4.7016 4.6170 1.4299 10.7918 9.3690 65.2391 8.2512 3.0024 7.6599 0.5017 0.8763 12.1097 1.4648 1.4264 3.0179 11.8380 7.1253 10.8946 2.8650 33.0944 31.3294 4.8807 16.6473 19.2645 44.6510 33.5442 5.3740 15.0097 10.9142 17.1399 18.7373 22.4559 11.8308 30.3853 1.5242 24.1450 22.3991 0.4169 10.7163 6.0638 1.6467 4.9752 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.02 -0.11 0.02 0.04 0.09 -0.02 -0.05 0.29 -0.02 -0.01 -0.22 0.04 0.09 -0.03 -0.02 -0.02 -0.07 0.02 -0.14 -0.05 0.05 0.25 -0.06 -0.06 -0.11 0.08 0.02 -0.04 0.12 0.00 0.03 -0.29 0.17 -0.04 -0.33 -0.08 -0.13 -0.07 0.06 0.09 -0.06 -0.02 -0.24 -0.09 0.07 0.31 -0.07 -0.07 0.26 -0.16 -0.08 0.30 0.03 -0.05 -0.17 0.16 0.02 0.00 -0.03 0.00 0.00 -0.02 0.01 0.01 -0.15 0.04 0.00 -0.05 0.01 0.02 -0.03 -0.02 -0.02 0.28 -0.03 -0.03 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