Gaussian 09 GINC-KIMIK2025 CBGUSER 000168045 EM64L-G09RevD.01 5-Sep-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 228.11739999999986 0 1 AuxInfo=1/0/N:17,14,13,15,11,10,8,16,9,12,7,6,4,3,5,1,2/CRV:2.3,4.3,8.3,10.3,11.2,15.1/rA:29OOOOO1NN2CCCCC3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s2;s1s6s8;s3s8;s1s10;s2s6s7;s4s11;s6;s14;s5s7s15;s15;s8;s9;s10;s11;s13;s13;s14;s3;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7097.inp" -scrdir="/scratch/" chk=000168045.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168045 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 13 13 14 14 15 15 17 17 17 9 11 8 12 10 25 13 26 16 9 12 14 12 16 9 10 18 19 11 20 13 21 22 23 15 24 16 17 27 28 29 1.4336 1.4379 1.445 1.3657 1.4266 0.9725 1.4167 0.9726 1.2288 1.4354 1.3643 1.3639 1.2938 1.3934 1.5272 1.5094 1.0954 1.0948 1.5234 1.0942 1.5232 1.0961 1.0929 1.094 1.3424 1.0829 1.5192 1.4934 1.0948 1.0951 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 8 10 13 9 9 12 12 2 2 2 9 9 10 1 1 1 6 6 8 3 3 3 8 8 11 1 1 1 10 10 13 2 2 6 4 4 4 11 11 22 6 6 15 14 14 16 5 5 7 15 15 15 27 27 28 1 2 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 12 25 26 12 14 14 16 9 10 18 10 18 18 6 8 19 8 19 19 8 11 20 11 20 20 10 13 21 13 21 21 6 7 7 11 22 23 22 23 23 15 24 24 16 17 17 7 15 15 27 28 29 28 29 29 109.8222 107.6573 107.3798 107.5359 112.017 129.2078 118.6554 117.4621 106.3474 111.3579 107.9557 104.354 112.5109 114.0719 112.104 107.9553 109.0739 101.1354 113.4885 112.8158 107.7287 108.8373 108.4456 104.2676 113.8952 113.4164 106.594 108.6765 106.4712 113.4839 112.0791 109.2154 110.3944 122.6732 126.9274 108.6479 107.4837 108.3257 112.6636 110.977 108.5971 121.1225 115.2906 123.5867 117.7258 123.9964 118.2775 122.6416 119.2582 118.1001 110.4623 111.7684 110.4581 107.7232 108.5739 107.7351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 11 11 11 9 9 9 12 12 12 8 8 25 25 25 26 26 26 12 12 12 14 14 14 9 9 14 14 9 9 12 12 16 16 12 12 2 2 2 10 10 10 18 18 18 2 2 2 9 9 9 18 18 18 3 3 3 8 8 8 20 20 20 1 1 1 10 10 10 21 21 21 6 6 24 24 14 14 17 17 14 14 14 16 16 16 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 9 9 9 11 11 11 8 8 8 12 12 10 10 10 13 13 13 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 6 8 19 10 13 21 9 10 18 6 7 8 11 20 11 22 23 1 8 19 1 8 19 2 7 2 7 15 24 15 24 2 6 5 15 1 6 19 1 6 19 1 6 19 3 11 20 3 11 20 3 11 20 1 13 21 1 13 21 1 13 21 4 22 23 4 22 23 4 22 23 16 17 16 17 5 7 5 7 27 28 29 27 28 29 -109.2686 1.2635 124.1756 -17.1896 105.4705 -136.9988 -14.5917 -127.6775 106.3704 7.9258 -172.8324 -178.1556 -65.6703 58.139 -59.2737 62.9119 -179.9235 103.7192 -11.0558 -132.1506 -72.1864 173.0386 51.9438 2.5844 -176.6172 178.9697 -0.2319 176.2944 -3.5212 0.6205 -179.1952 -179.64 -0.529 -179.2426 0.8585 -102.6823 15.1528 136.7202 15.1462 132.9813 -105.4513 139.327 -102.8379 18.7295 -154.7604 89.7044 -34.432 90.9075 -24.6277 -148.764 -32.2647 -147.7999 88.0638 -88.6181 151.7919 27.4952 26.1368 -93.4532 142.25 150.5807 30.9907 -93.3061 61.1379 -57.8437 -179.8641 179.5331 60.5516 -61.4689 -54.6325 -173.6141 64.3655 -0.2487 179.9382 179.5512 -0.2619 179.599 -0.4986 -0.5769 179.3255 119.9586 0.0331 -119.9047 -59.8535 -179.7791 60.2832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7339 LenP2D= 24792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.70D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00487 0.00763 0.00853 0.01122 0.01226 0.01348 0.01421 0.01616 0.01837 0.02301 0.02508 0.02535 0.03364 0.03502 0.04216 0.04751 0.05021 0.05322 0.05496 0.05748 0.05936 0.05991 0.06627 0.06898 0.06985 0.07126 0.07513 0.07926 0.08487 0.10263 0.11513 0.11873 0.13903 0.15593 0.15999 0.16002 0.16007 0.16045 0.16055 0.17043 0.18037 0.19313 0.20737 0.22302 0.23524 0.23726 0.24963 0.25059 0.25173 0.25669 0.27498 0.29882 0.30167 0.31066 0.32961 0.33386 0.34150 0.34202 0.34254 0.34270 0.34278 0.34300 0.34401 0.34456 0.34885 0.35748 0.37042 0.38430 0.39492 0.41941 0.43437 0.44428 0.45373 0.50017 0.50799 0.52873 0.53064 0.55107 0.67957 0.90247 RFO step: Lambda=-3.53216511D-07. 1 2 3 0.00099158 0.00000101 0.00000000 0.00000169 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.77537 2.83942 2.81844 2.65486 2.77137 1.87006 2.76101 1.87552 2.38393 2.76932 2.64369 2.64927 2.45543 2.72571 2.95251 2.91223 2.07707 2.08017 2.92355 2.09284 2.90985 2.08756 2.09646 2.08592 2.59859 2.06517 2.83574 2.84694 2.08796 2.08586 2.08813 1.90478 1.89418 1.92050 1.88262 1.97429 2.24326 2.06260 2.05627 1.85562 1.93278 1.89317 1.84188 2.00075 1.93794 1.99044 1.87352 1.85881 1.77364 1.94805 2.02220 1.81660 1.97217 1.94755 1.82716 1.93023 1.96059 1.83426 1.92018 1.82429 2.00621 1.96700 1.90181 1.91039 2.15614 2.21666 1.92382 1.94720 1.83826 1.94386 1.91844 1.88895 2.09017 2.03236 2.16064 2.09158 2.14447 2.04711 2.11023 2.12396 2.04900 1.92370 1.95459 1.92502 1.90450 1.84924 1.90366 -1.75315 0.19714 2.37343 -0.44124 1.72784 -2.51587 -0.13610 -2.12850 2.02392 0.04565 -3.09382 -3.05198 -1.08004 1.14917 -0.95311 1.21605 -3.02164 1.86049 -0.14931 -2.31515 -1.19491 3.07848 0.91264 0.07289 -3.07091 3.13801 -0.00579 3.06189 -0.07553 0.01023 -3.12718 -3.13915 0.00494 3.13488 -0.00803 -1.92795 0.16647 2.28138 0.12576 2.22018 -1.94810 2.26381 -1.92496 0.18994 -2.59371 1.61556 -0.49993 1.68843 -0.38548 -2.50097 -0.48936 -2.56328 1.60442 -1.46059 2.70901 0.51561 0.50490 -1.60868 2.48111 2.60023 0.48665 -1.70675 1.02080 -1.15028 3.03953 3.08677 0.91569 -1.17769 -0.96964 -3.14072 1.04909 -0.01397 3.13587 3.12312 -0.01023 -3.13007 0.01286 0.00373 -3.13654 2.12513 0.00142 -2.12215 -1.00841 -3.13212 1.02749 -0.00004 -0.00007 0.00000 0.00009 0.00008 0.00005 0.00002 0.00001 0.00029 0.00009 0.00002 0.00012 -0.00004 -0.00008 0.00006 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00010 0.00001 0.00002 -0.00003 0.00002 0.00004 0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00004 0.00003 0.00001 0.00003 0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00020 -0.00020 -0.00017 0.00002 0.00009 0.00016 0.00002 0.00014 0.00029 0.00034 0.00016 0.00037 -0.00005 -0.00028 0.00072 0.00026 0.00000 -0.00002 0.00020 0.00007 0.00020 0.00007 0.00010 0.00006 0.00009 0.00000 -0.00016 -0.00001 0.00009 0.00002 0.00006 0.00004 0.00016 -0.00008 -0.00017 0.00015 -0.00006 -0.00001 0.00005 0.00010 0.00008 0.00025 -0.00018 -0.00001 -0.00023 0.00018 0.00002 0.00000 -0.00021 -0.00026 0.00028 -0.00047 0.00025 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-0.00029 -0.00021 -0.00025 -0.00009 0.00007 0.00014 -0.00002 0.00001 -0.00008 0.00017 0.00010 -0.00011 0.00003 0.00000 -0.00019 -0.00010 0.00009 -0.00002 0.00000 -0.00009 -0.00008 0.00000 -0.00003 -0.00003 -0.00009 -0.00002 -0.00002 -0.00011 0.00002 0.00000 -0.00010 0.00000 0.00015 0.00007 0.00014 0.00001 0.00008 0.00005 -0.00006 0.00003 0.00000 0.00020 0.00002 -0.00009 -0.00009 -0.00003 0.00003 -0.00004 0.00011 -0.00002 -0.00009 0.00001 0.00034 -0.00008 -0.00020 0.00000 -0.00005 0.00002 -0.00011 -0.00006 0.00025 -0.00025 0.00000 0.00020 -0.00010 0.00010 0.00000 0.00008 0.00002 -0.00018 -0.00004 0.00002 0.00009 0.00003 -0.00017 0.00013 -0.00005 -0.00007 0.00011 0.00008 -0.00012 0.00004 0.00000 -0.00001 -0.00007 0.00009 -0.00008 0.00008 0.00007 0.00004 0.00009 -0.00012 -0.00053 -0.00019 -0.00024 -0.00023 -0.00033 0.00050 0.00032 0.00109 0.00125 0.00105 -0.00098 -0.00096 -0.00095 0.00037 0.00042 0.00047 -0.00064 -0.00060 -0.00054 -0.00060 -0.00042 0.00030 0.00049 0.00073 0.00089 -0.00033 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-0.00009 0.00013 -0.00003 0.00020 0.00035 -0.00046 -0.00014 -0.00013 0.00016 -0.00017 -0.00015 0.00032 0.00006 0.00007 -0.00013 0.00006 -0.00020 0.00015 -0.00009 0.00017 -0.00015 0.00024 -0.00047 0.00027 0.00140 0.00124 0.00163 -0.00080 -0.00153 -0.00089 0.00052 0.00063 0.00061 0.00053 0.00047 0.00280 0.00293 0.00287 -0.00092 -0.00071 -0.00060 0.00165 0.00171 0.00169 -0.00047 -0.00041 -0.00044 -0.00147 -0.00141 0.00042 0.00048 0.00185 0.00236 -0.00038 0.00013 -0.00028 -0.00035 -0.00004 0.00014 -0.00142 -0.00131 -0.00174 -0.00118 -0.00106 -0.00149 -0.00177 -0.00165 -0.00208 0.00104 0.00086 0.00106 0.00092 0.00074 0.00094 0.00138 0.00121 0.00141 0.00003 0.00030 0.00028 0.00001 0.00029 0.00027 -0.00008 0.00020 0.00018 0.00090 0.00040 0.00037 0.00047 -0.00003 -0.00005 0.00032 -0.00018 -0.00020 0.00022 0.00019 -0.00034 -0.00036 0.00010 -0.00009 0.00012 -0.00007 0.00052 0.00017 -0.00019 0.00050 0.00015 -0.00021 2.77496 2.83897 2.81817 2.65495 2.77161 1.87019 2.76104 1.87558 2.38438 2.76976 2.64375 2.64967 2.45538 2.72524 2.95313 2.91257 2.07705 2.08015 2.92366 2.09283 2.91005 2.08760 2.09653 2.08589 2.59865 2.06515 2.83547 2.84695 2.08804 2.08578 2.08820 1.90498 1.89442 1.92056 1.88246 1.97453 2.24324 2.06253 2.05635 1.85573 1.93306 1.89343 1.84162 2.00065 1.93768 1.99065 1.87350 1.85893 1.77343 1.94770 2.02248 1.81648 1.97234 1.94765 1.82726 1.93019 1.96039 1.83418 1.92030 1.82454 2.00560 1.96701 1.90219 1.91029 2.15626 2.21663 1.92402 1.94755 1.83780 1.94372 1.91831 1.88911 2.09000 2.03222 2.16096 2.09164 2.14454 2.04698 2.11028 2.12376 2.04914 1.92361 1.95476 1.92487 1.90474 1.84877 1.90393 -1.75175 0.19837 2.37506 -0.44204 1.72632 -2.51676 -0.13558 -2.12787 2.02452 0.04618 -3.09335 -3.04917 -1.07711 1.15205 -0.95403 1.21534 -3.02224 1.86214 -0.14760 -2.31346 -1.19538 3.07806 0.91220 0.07142 -3.07232 3.13843 -0.00531 3.06373 -0.07317 0.00985 -3.12705 -3.13944 0.00459 3.13484 -0.00789 -1.92937 0.16517 2.27964 0.12458 2.21912 -1.94960 2.26204 -1.92661 0.18786 -2.59268 1.61641 -0.49888 1.68936 -0.38474 -2.50003 -0.48798 -2.56207 1.60582 -1.46057 2.70931 0.51590 0.50492 -1.60839 2.48138 2.60015 0.48685 -1.70657 1.02170 -1.14988 3.03990 3.08724 0.91566 -1.17774 -0.96932 -3.14090 1.04888 -0.01376 3.13606 3.12278 -0.01058 -3.12997 0.01277 0.00385 -3.13660 2.12566 0.00158 -2.12234 -1.00790 -3.13197 1.02728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000034 0.003741 0.000992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.624639e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 13 13 14 14 15 15 17 17 17 9 11 8 12 10 25 13 26 16 9 12 14 12 16 9 10 18 19 11 20 13 21 22 23 15 24 16 17 27 28 29 1.4687 1.5026 1.4915 1.4049 1.4665 0.9896 1.4611 0.9925 1.2615 1.4655 1.399 1.4019 1.2994 1.4424 1.5624 1.5411 1.0991 1.1008 1.5471 1.1075 1.5398 1.1047 1.1094 1.1038 1.3751 1.0928 1.5006 1.5065 1.1049 1.1038 1.105 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 8 10 13 9 9 12 12 2 2 2 9 9 10 1 1 1 6 6 8 3 3 3 8 8 11 1 1 1 10 10 13 2 2 6 4 4 4 11 11 22 6 6 15 14 14 16 5 5 7 15 15 15 27 27 28 1 2 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 12 25 26 12 14 14 16 9 10 18 10 18 18 6 8 19 8 19 19 8 11 20 11 20 20 10 13 21 13 21 21 6 7 7 11 22 23 22 23 23 15 24 24 16 17 17 7 15 15 27 28 29 28 29 29 109.1359 108.5286 110.0365 107.8661 113.1187 128.5295 118.178 117.8157 106.3191 110.7404 108.4707 105.5322 114.6345 111.036 114.0441 107.3446 106.5021 101.6223 111.6152 115.8635 104.0836 112.9969 111.5863 104.6885 110.5941 112.3337 105.0955 110.0183 104.5239 114.9476 112.7009 108.9657 109.4571 123.5375 127.0053 110.2269 111.5662 105.3248 111.3748 109.9187 108.2287 119.7582 116.4459 123.7955 119.8387 122.8691 117.2906 120.907 121.694 117.3989 110.2201 111.9896 110.2957 109.1196 105.9536 109.0715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 9 9 9 12 12 12 8 8 25 25 25 26 26 26 12 12 12 14 14 14 9 9 14 14 9 9 12 12 16 16 12 12 2 2 2 10 10 10 18 18 18 2 2 2 9 9 9 18 18 18 3 3 3 8 8 8 20 20 20 1 1 1 10 10 10 21 21 21 6 6 24 24 14 14 17 17 14 14 14 16 16 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 11 11 11 8 8 8 12 12 10 10 10 13 13 13 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 6 8 19 10 13 21 9 10 18 6 7 8 11 20 11 22 23 1 8 19 1 8 19 2 7 2 7 15 24 15 24 2 6 5 15 1 6 19 1 6 19 1 6 19 3 11 20 3 11 20 3 11 20 1 13 21 1 13 21 1 13 21 4 22 23 4 22 23 4 22 23 16 17 16 17 5 7 5 7 27 28 29 27 28 -100.4483 11.295 135.9873 -25.2812 98.9981 -144.1488 -7.7979 -121.9541 115.9619 2.6158 -177.2631 -174.8653 -61.8817 65.8428 -54.6092 69.6746 -173.1272 106.5982 -8.5548 -132.6481 -68.4633 176.3837 52.2903 4.1763 -175.9502 179.7947 -0.3317 175.4331 -4.3274 0.5862 -179.1743 -179.8602 0.2829 179.6155 -0.46 -110.4632 9.5382 130.7132 7.2057 127.207 -111.618 129.7066 -110.2921 10.8829 -148.6089 92.5645 -28.6441 96.7401 -22.0866 -143.2951 -28.0385 -146.8652 91.9263 -83.6859 155.215 29.5425 28.9287 -92.1705 142.1571 148.982 27.8829 -97.7896 58.4878 -65.9062 174.1522 176.859 52.465 -67.4766 -55.5562 -179.9502 60.1082 -0.8007 179.6721 178.9413 -0.5859 -179.3395 0.7366 0.2136 -179.7102 121.7611 0.0813 -121.5904 -57.7774 -179.4573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:17,14,13,15,11,10,8,16,9,12,7,6,4,3,5,1,2/CRV:2.3,4.3,8.3,10.3,11.2,15.1/rA:29OOOOO1NN2CCCCC3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s2;s1s6s8;s3s8;s1s10;s2s6s7;s4s11;s6;s14;s5s7s15;s15;s8;s9;s10;s11;s13;s13;s14;s3;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.202693 0.000000 3.060468 3.614799 0.000000 2.798119 4.523957 4.746648 0.000000 6.087085 4.628671 8.009911 6.635539 0.000000 2.379936 2.241679 4.368522 4.262255 3.988092 0.000000 4.372744 2.333843 5.819304 5.241991 2.301872 2.378241 0.000000 2.395273 1.444966 2.371688 4.391489 5.698951 2.288925 3.509946 0.000000 1.433611 2.379573 3.081025 3.981650 5.402155 1.435356 3.573328 1.527168 0.000000 2.374746 2.440287 1.426567 3.765406 6.796474 3.417027 4.596350 1.509438 2.398666 0.000000 1.437884 3.127912 2.399844 2.388987 6.698958 3.292961 4.751951 2.394281 2.349634 1.523404 0.000000 3.215935 1.365735 4.585367 4.540745 3.435345 1.364287 1.293767 2.269435 2.321582 3.421881 3.628333 0.000000 2.406351 3.336682 3.716536 1.416676 6.254450 3.666790 4.488400 3.255778 3.279680 2.547636 1.523245 3.674738 0.000000 3.173435 3.515146 5.595959 4.781523 3.555362 1.363899 2.800359 3.636867 2.528934 4.702708 4.320390 2.346509 4.541331 0.000000 4.355673 4.066222 6.719205 5.474822 2.375466 2.356913 2.498701 4.580876 3.728323 5.691516 5.350774 2.712443 5.274365 1.342427 0.000000 4.896429 3.583451 6.835958 5.708466 1.228841 2.759876 1.393368 4.537321 4.173877 5.657832 5.558423 2.297385 5.261159 2.451061 1.519195 0.000000 5.527729 5.559495 8.083768 6.461819 2.837735 3.754437 3.845111 6.023882 5.031321 7.103737 6.626288 4.203625 6.498883 2.504853 1.493405 2.586086 0.000000 3.268416 2.064917 2.502710 5.460268 6.186233 2.930196 4.037962 1.095449 2.193911 2.197110 3.334081 2.893191 4.317100 4.196816 5.121677 5.061885 6.533765 0.000000 2.068697 3.246540 3.283511 4.836292 6.028835 2.123992 4.358952 2.197125 1.094762 3.058219 3.109065 3.160948 4.247572 2.879372 4.159709 4.814387 5.312609 2.393786 0.000000 3.305925 2.595374 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13231 0.85939 0.94306 0.89005 1.13575 1.11181 1.20035 0.29426 0.32224 0.34429 1.13233 0.85926 0.95158 0.89946 1.00862 1.27455 1.16358 0.17014 0.40329 0.33131 1.13227 0.85950 0.94173 0.91134 0.98546 1.28602 1.19730 0.20287 0.48512 0.42410 1.13227 0.85955 0.94345 0.88815 1.23723 1.04339 1.19197 0.42172 0.31351 0.38245 1.13247 0.85920 0.97412 0.84000 1.10073 1.10402 1.19232 0.24194 0.38278 0.36178 1.15903 0.83107 0.83101 0.62554 1.00478 1.11747 1.03990 0.08612 0.32239 0.15196 1.15963 0.83037 0.88253 0.70515 0.91455 0.97904 1.08600 -0.16702 0.26104 0.28137 1.17433 0.81388 0.75038 0.56160 0.84604 0.97415 0.78278 0.00043 0.22063 0.05096 1.17437 0.81404 0.75350 0.54257 0.78247 0.79456 0.99837 0.02441 0.03995 0.20017 1.17433 0.81403 0.74824 0.54857 0.81524 0.89082 0.89442 0.06361 0.05402 0.16582 1.17439 0.81392 0.75315 0.52591 0.85081 0.91482 0.81961 0.14370 0.07997 0.05389 1.17429 0.81423 0.78846 0.17370 0.88124 0.83456 0.85367 -0.02187 0.15942 0.19491 1.17431 0.81420 0.74611 0.59586 0.97176 0.74179 0.91866 0.23468 0.05629 0.11107 1.17427 0.81405 0.75855 0.43090 0.88429 0.83737 0.92459 0.06237 0.19819 0.19610 1.17436 0.81401 0.75508 0.39623 0.91247 0.81883 0.86718 -0.06798 0.11410 -0.00940 1.17444 0.81401 0.78754 0.30437 0.86285 0.80209 0.86644 0.08005 0.19652 0.20743 1.17415 0.81433 0.72592 0.72046 0.90101 0.92304 0.92897 0.16515 0.21289 0.20389 0.51267 0.17892 0.51615 0.19698 0.51790 0.21070 0.51720 0.21020 0.52152 0.24544 0.51887 0.25778 0.51830 0.20979 0.49507 0.14902 0.49242 0.15108 0.50833 0.23773 0.51401 0.27818 0.50848 0.23759 5.9279 -0.3604 -5.1231 7.8432 -101.9342 -107.6231 -103.1468 11.1457 18.0127 -0.3732 2.3005 -3.3884 1.0879 11.1457 18.0127 -0.3732 140.4280 31.5622 -13.8419 -31.1004 -11.9807 -27.9284 8.5163 0.8841 -22.4540 16.9624 -3405.0830 -958.3441 -637.1181 45.7892 213.7063 51.9251 45.1095 8.6496 -3.2717 -817.0278 -764.3847 -290.9377 25.9068 -31.2426 24.4092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:17,14,13,15,11,10,8,16,9,12,7,6,4,3,5,1,2/CRV:2.3,4.3,8.3,10.3,11.2,15.1/rA:29OOOOO1NN2CCCCC3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s2;s1s6s8;s3s8;s1s10;s2s6s7;s4s11;s6;s14;s5s7s15;s15;s8;s9;s10;s11;s13;s13;s14;s3;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.357112 0.000000 3.130987 3.638992 0.000000 2.898190 4.668373 4.951073 0.000000 6.257361 4.731831 8.141870 6.480722 0.000000 2.461379 2.289155 4.466488 4.203503 4.080429 0.000000 4.515909 2.383091 5.890018 5.188153 2.353968 2.415304 0.000000 2.442585 1.491453 2.371842 4.484710 5.849407 2.347597 3.602138 0.000000 1.468663 2.444395 3.187083 4.021555 5.524785 1.465460 3.644342 1.562403 0.000000 2.421132 2.495456 1.466548 3.868348 6.871932 3.463659 4.637523 1.541086 2.470944 0.000000 1.502555 3.229708 2.513367 2.461999 6.735426 3.322661 4.783280 2.444888 2.421040 1.547076 0.000000 3.356898 1.404890 4.661857 4.538120 3.500300 1.398982 1.299360 2.351562 2.390535 3.471610 3.679696 0.000000 2.492542 3.448715 3.855422 1.461063 6.147043 3.610620 4.432773 3.320146 3.309383 2.602710 1.539825 3.656150 0.000000 3.247847 3.598816 5.737690 4.624579 3.639268 1.401931 2.849965 3.733092 2.583123 4.770264 4.343018 2.403090 4.435483 0.000000 4.462914 4.137390 6.852141 5.280183 2.415038 2.402095 2.514832 4.685493 3.801539 5.747948 5.363620 2.745385 5.136839 1.375116 0.000000 5.037414 3.679846 6.958560 5.563234 1.261520 2.818917 1.442384 4.668205 4.265704 5.726581 5.587228 2.349021 5.158008 2.489217 1.500608 0.000000 5.628499 5.643840 8.236516 6.219422 2.866464 3.808703 3.874671 6.139488 5.111017 7.167799 6.636489 4.249629 6.342364 2.531652 1.506535 2.567989 0.000000 3.285840 2.114537 2.399031 5.546180 6.458649 3.068582 4.222896 1.099138 2.254073 2.190683 3.358924 3.050161 4.372602 4.392590 5.341679 5.308003 6.771595 0.000000 2.070536 3.307467 3.494660 4.880540 6.132319 2.132547 4.413184 2.270092 1.100778 3.209016 3.233357 3.216276 4.304204 2.899647 4.207179 4.880944 5.364029 2.507868 0.000000 3.356656 2.554980 2.138309 4.125926 6.959280 4.078635 4.694269 2.191377 3.370618 1.107484 2.218586 3.715839 2.705748 5.404838 6.199094 5.921875 7.654420 2.757746 4.204190 0.000000 2.076182 4.290451 2.636499 2.670205 7.774322 4.299896 5.878884 3.354030 3.253672 2.221009 1.104687 4.772014 2.167272 5.214331 6.297942 6.628504 7.485718 4.112265 3.846532 2.846644 0.000000 2.813165 2.767747 4.256802 2.134731 5.122508 3.055884 3.405914 3.095033 3.169786 2.830550 2.201601 2.799751 1.109398 3.881547 4.374669 4.181185 5.642924 4.172919 4.253907 2.804007 3.101929 0.000000 3.448356 3.996914 4.067783 2.050755 6.873172 4.598000 5.127283 3.940961 4.240066 2.919960 2.178901 4.438299 1.103821 5.491545 6.116569 5.970769 7.332831 4.909291 5.228649 2.657745 2.502599 1.793128 0.000000 3.227866 4.416024 5.941889 4.797452 4.581334 2.127053 3.938831 4.226355 2.807661 5.153258 4.557560 3.374888 4.827829 1.092842 2.181063 3.511969 2.823322 4.828348 2.808588 5.936451 5.257818 4.493619 5.925957 0.000000 3.596824 4.431915 0.989591 4.989389 8.884590 5.253521 6.652696 3.259124 3.970154 2.030893 2.729954 5.453552 3.989160 6.481326 7.599856 7.715489 8.959244 3.379075 4.301191 2.457396 2.484907 4.588906 3.998283 6.636954 0.000000 2.458313 4.643677 5.060456 0.992482 6.141419 3.698235 4.979732 4.376163 3.583026 4.032546 2.584474 4.295808 2.002368 3.913866 4.651175 5.172000 5.500518 5.418013 4.330619 4.501889 2.867194 2.450128 2.873118 3.943225 5.222154 0.000000 6.091393 6.110413 8.777233 6.163749 2.817831 4.439227 4.188733 6.719093 5.753205 7.604407 6.956508 4.724317 6.425334 3.257510 2.154319 2.831432 1.104900 7.455505 6.145792 7.995482 7.786158 5.706201 7.347402 3.594654 9.435323 5.515575 0.000000 5.561731 6.151464 8.335115 6.307815 3.956553 4.066376 4.687550 6.401933 5.169402 7.383190 6.732200 4.813771 6.580831 2.669381 2.175615 3.515201 1.103788 7.013912 5.254277 7.998069 7.471332 6.038106 7.626758 2.505130 9.029567 5.474375 1.799465 0.000000 6.481364 6.110342 8.897165 7.237458 2.835702 4.436939 4.192685 6.699188 5.778677 7.862024 7.489904 4.725287 7.246100 3.257498 2.155343 2.840572 1.104990 7.209456 5.951661 8.319026 8.385733 6.475017 8.216552 3.598235 9.680846 6.545310 1.764358 1.799001 0.000000 0.8714691 0.3092278 0.2845411 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7317 LenP2D= 24631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.90D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -872.393165965132 -871.666586557578 0.726579407553 -872.365042282397 -0.698455724818 -872.647872810337 -0.282830527940 -872.743860551043 -0.095987740707 -872.761021666804 -0.017161115760 -872.764597316950 -0.003575650147 -872.764963021559 -0.000365704609 -872.764984505539 -0.000021483980 -872.765019268482 -0.000034762943 -872.765018694992 0.000000573490 -872.765020099541 -0.000001404549 -872.765020171275 -0.000000071734 -872.765020238174 -0.000000066899 -872.765020243986 -0.000000005813 -872.765020244492 -0.000000000505 -872.765020244542 -0.000000000050 -872.765020244587 -0.000000000045 -872.765020245 18 8.704401505034e+02 -4.650205249120e+03 1.603017083872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33220176e+00 -1.41782647e-01 -2.01559212e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005995703 -0.017298484 -0.023982690 0.007423661 0.012634865 0.021465271 0.005817288 0.021101798 -0.022900269 0.010800845 -0.030955065 0.009921763 -0.043844458 0.003078039 0.027431940 0.008268921 0.008034806 -0.004515071 0.011607747 0.011704944 0.011797258 0.013370772 0.016142281 -0.009087021 -0.002455040 0.004202506 -0.015556517 0.008330416 -0.004261148 0.008621145 0.007500747 -0.001825066 0.027041335 -0.017228310 0.003470154 0.018982575 0.000540915 0.008784293 0.002969499 0.002073864 -0.017606459 -0.029674042 -0.014822326 0.006967438 0.019174323 0.008731957 -0.018940429 -0.033262707 0.002687197 -0.001026618 -0.003395070 0.005721858 0.002874707 -0.001143141 -0.002412102 -0.002388836 -0.005740357 -0.006953042 0.000815307 0.010894225 0.005387585 -0.003231615 0.000424505 -0.006406344 0.013930990 0.004274832 0.004574881 -0.001752985 0.004234714 0.000143307 -0.004346584 -0.006635563 0.015703083 -0.003537442 -0.000424282 -0.010045100 -0.005033186 -0.012828605 -0.004711627 -0.001631012 0.005281841 0.002535637 -0.002780359 -0.005769326 -0.006346631 0.002873160 0.002399435 0.043844458 0.012800861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.788188663670 -872.788255055871 -0.000066392201 -872.788251988786 0.000003067085 -872.788256424739 -0.000004435954 -872.788256443228 -0.000000018489 -872.788256550091 -0.000000106863 -872.788256557308 -0.000000007217 -872.788256557855 -0.000000000547 -872.788256557905 -0.000000000050 -872.788256557920 -0.000000000015 -872.788256558 10 8.690053711301e+02 -4.603570659729e+03 1.580796007510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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29.117077 22.043390 22.044690 15.956224 15.959381 15.956584 15.957060 15.958655 15.957709 15.955159 15.958651 15.955206 15.956108 2.206726 2.397688 2.553996 2.384808 2.549805 2.356095 2.147483 1.697723 1.922604 1.738880 1.611411 1.771797 1.667620 1.758332 1.759151 1.608687 1.368260 1.596823 1.621406 1.446330 1.521637 1.750498 1.573253 1.477613 1.436809 1.356763 1.659072 1.518700 1.168010 1.512700 1.550003 1.787950 1.828302 1.904961 2.181508 1.650874 1.736573 2.164651 2.191558 2.291341 2.253174 2.030564 2.089188 2.232028 1.856443 2.367565 1.898490 1.993107 2.032182 2.107220 1.665048 1.811788 2.072233 1.910009 1.923546 1.919570 1.544918 1.531409 1.920211 1.702166 1.416311 1.665135 1.881723 1.420206 1.795266 2.210366 1.687341 1.565899 1.273277 1.266048 1.839022 1.987953 2.045922 2.250448 1.900831 1.565755 1.583173 1.368705 1.479534 1.522082 1.529719 1.694419 1.974811 1.734030 1.752030 1.854666 2.120411 1.788757 2.277284 2.183574 2.285229 1.812635 2.251941 2.249296 2.184728 2.050926 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13245 0.85927 0.95167 0.90948 1.14195 1.10747 1.14448 0.32897 0.33659 0.33867 1.13244 0.85918 0.95599 0.91598 0.99149 1.25066 1.16162 0.19493 0.40713 0.35697 1.13235 0.85945 0.94502 0.92386 0.97490 1.25094 1.21224 0.21493 0.48197 0.45141 1.13236 0.85947 0.94891 0.90301 1.26542 1.02573 1.14400 0.45416 0.33572 0.35514 1.13254 0.85914 0.97774 0.85681 1.08495 1.11367 1.16833 0.26310 0.39272 0.35881 1.15914 0.83105 0.82783 0.67417 0.98593 1.09791 1.02729 0.10879 0.32487 0.17078 1.15971 0.83032 0.88455 0.73296 0.90214 0.97094 1.07029 -0.12992 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0.50426 0.24308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.251009 -0.226405 -0.447069 -0.423932 -0.207800 -0.207771 0.035434 -0.151210 -0.114730 -0.121767 -0.127611 0.158173 -0.336186 -0.250971 0.241679 -0.062174 -0.763374 0.303298 0.283862 0.258469 0.265928 0.230158 0.224651 0.272033 0.353401 0.353589 0.253550 0.205121 0.252663 0.00000 2.36600431e+00 -2.89994189e-01 -2.04606367e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0138 -0.7371 -5.2006 7.9847 -99.8419 -108.9846 -102.7929 10.0200 18.7966 -0.4723 4.0313 -5.1115 1.0802 10.0200 18.7966 -0.4723 142.4548 25.6652 -11.6513 -28.4567 -18.5902 -26.4270 11.1142 -0.5305 -24.5176 12.4211 -3373.6310 -1040.3583 -637.7264 -6.1260 239.6337 6.5864 44.5285 37.7310 -9.1646 -821.7149 -775.3974 -299.1977 13.4964 -19.4505 12.3859 0 -872.7882566 4.828E-9 7.604E-5 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-0.000009015 0.000020440 0.000036376 -0.000041931 -0.000013007 -0.000027870 0.000020391 0.000013441 -0.000031407 0.000015097 0.000034522 0.000002050 0.000012999 0.000030087 -0.000022718 0.000007950 0.000037337 228.11739999999986 AuxInfo=1/0/N:17,14,13,15,11,10,8,16,9,12,7,6,4,3,5,1,2/CRV:2.3,4.3,8.3,10.3,11.2,15.1/rA:29OOOOO1NN2CCCCC3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s2;s1s6s8;s3s8;s1s10;s2s6s7;s4s11;s6;s14;s5s7s15;s15;s8;s9;s10;s11;s13;s13;s14;s3;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000168045 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:17,14,13,15,11,10,8,16,9,12,7,6,4,3,5,1,2/CRV:2.3,4.3,8.3,10.3,11.2,15.1/rA:29OOOOO1NN2CCCCC3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s2;s1s6s8;s3s8;s1s10;s2s6s7;s4s11;s6;s14;s5s7s15;s15;s8;s9;s10;s11;s13;s13;s14;s3;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11442.inp" -scrdir="/scratch/" chk=000168045-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 000168045 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000359 0.000079 0.009492 0.003401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.174122e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.9810171257 194 456 194 63 63 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:17,14,13,15,11,10,8,16,9,12,7,6,4,3,5,1,2/CRV:2.3,4.3,8.3,10.3,11.2,15.1/rA:29OOOOO1NN2CCCCC3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s2;s1s6s8;s3s8;s1s10;s2s6s7;s4s11;s6;s14;s5s7s15;s15;s8;s9;s10;s11;s13;s13;s14;s3;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.357112 0.000000 3.130987 3.638992 0.000000 2.898190 4.668373 4.951074 0.000000 6.257361 4.731831 8.141870 6.480722 0.000000 2.461378 2.289155 4.466488 4.203503 4.080429 0.000000 4.515909 2.383091 5.890019 5.188153 2.353967 2.415305 0.000000 2.442585 1.491452 2.371842 4.484710 5.849407 2.347596 3.602138 0.000000 1.468664 2.444395 3.187082 4.021555 5.524785 1.465460 3.644342 1.562402 0.000000 2.421133 2.495457 1.466548 3.868348 6.871932 3.463658 4.637524 1.541086 2.470944 0.000000 1.502555 3.229708 2.513368 2.461999 6.735426 3.322660 4.783280 2.444888 2.421039 1.547077 0.000000 3.356897 1.404890 4.661857 4.538120 3.500300 1.398982 1.299361 2.351562 2.390534 3.471610 3.679695 0.000000 2.492542 3.448716 3.855423 1.461063 6.147043 3.610620 4.432773 3.320145 3.309383 2.602710 1.539825 3.656149 0.000000 3.247847 3.598816 5.737690 4.624580 3.639268 1.401931 2.849966 3.733092 2.583123 4.770264 4.343018 2.403090 4.435482 0.000000 4.462914 4.137390 6.852141 5.280183 2.415037 2.402095 2.514832 4.685492 3.801540 5.747948 5.363620 2.745384 5.136839 1.375116 0.000000 5.037414 3.679846 6.958560 5.563235 1.261520 2.818918 1.442384 4.668205 4.265704 5.726581 5.587228 2.349021 5.158008 2.489218 1.500608 0.000000 5.628499 5.643841 8.236517 6.219423 2.866463 3.808704 3.874671 6.139488 5.111018 7.167799 6.636489 4.249629 6.342364 2.531652 1.506535 2.567989 0.000000 3.285840 2.114536 2.399031 5.546181 6.458649 3.068582 4.222896 1.099139 2.254072 2.190683 3.358924 3.050161 4.372602 4.392590 5.341679 5.308003 6.771595 0.000000 2.070536 3.307466 3.494660 4.880540 6.132318 2.132546 4.413184 2.270092 1.100778 3.209016 3.233357 3.216275 4.304204 2.899646 4.207179 4.880944 5.364029 2.507868 0.000000 3.356656 2.554981 2.138308 4.125925 6.959280 4.078635 4.694269 2.191377 3.370618 1.107484 2.218586 3.715839 2.705747 5.404838 6.199094 5.921875 7.654420 2.757747 4.204190 0.000000 2.076183 4.290452 2.636500 2.670205 7.774322 4.299896 5.878885 3.354030 3.253673 2.221010 1.104687 4.772014 2.167273 5.214332 6.297942 6.628504 7.485719 4.112266 3.846533 2.846644 0.000000 2.813165 2.767747 4.256802 2.134732 5.122508 3.055884 3.405914 3.095033 3.169786 2.830550 2.201601 2.799751 1.109398 3.881547 4.374670 4.181186 5.642925 4.172919 4.253907 2.804007 3.101929 0.000000 3.448357 3.996915 4.067783 2.050755 6.873173 4.598000 5.127284 3.940962 4.240066 2.919960 2.178901 4.438300 1.103822 5.491546 6.116570 5.970770 7.332832 4.909292 5.228649 2.657745 2.502599 1.793129 0.000000 3.227865 4.416023 5.941889 4.797452 4.581334 2.127052 3.938831 4.226354 2.807660 5.153258 4.557559 3.374888 4.827829 1.092842 2.181063 3.511969 2.823323 4.828347 2.808587 5.936450 5.257818 4.493619 5.925957 0.000000 3.596824 4.431915 0.989592 4.989389 8.884589 5.253521 6.652696 3.259124 3.970153 2.030893 2.729954 5.453552 3.989160 6.481326 7.599856 7.715490 8.959244 3.379076 4.301192 2.457395 2.484907 4.588906 3.998283 6.636953 0.000000 2.458312 4.643677 5.060456 0.992482 6.141420 3.698236 4.979733 4.376163 3.583027 4.032547 2.584474 4.295808 2.002368 3.913866 4.651175 5.172000 5.500518 5.418014 4.330619 4.501889 2.867194 2.450129 2.873118 3.943225 5.222154 0.000000 6.091393 6.110413 8.777233 6.163749 2.817831 4.439227 4.188733 6.719093 5.753204 7.604407 6.956507 4.724317 6.425333 3.257510 2.154319 2.831432 1.104899 7.455505 6.145791 7.995481 7.786157 5.706201 7.347402 3.594654 9.435322 5.515575 0.000000 5.561731 6.151463 8.335115 6.307816 3.956553 4.066375 4.687550 6.401932 5.169402 7.383189 6.732199 4.813770 6.580830 2.669381 2.175615 3.515201 1.103789 7.013912 5.254276 7.998069 7.471332 6.038106 7.626758 2.505130 9.029567 5.474375 1.799465 0.000000 6.481364 6.110341 8.897165 7.237458 2.835701 4.436939 4.192684 6.699187 5.778677 7.862024 7.489904 4.725286 7.246100 3.257497 2.155343 2.840572 1.104990 7.209456 5.951661 8.319026 8.385733 6.475017 8.216552 3.598235 9.680845 6.545310 1.764358 1.799001 0.000000 C10H12N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:17,14,13,15,11,10,8,16,9,12,7,6,4,3,5,1,2/CRV:2.3,4.3,8.3,10.3,11.2,15.1/rA:29OOOOO1NN2CCCCC3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s2;s1s6s8;s3s8;s1s10;s2s6s7;s4s11;s6;s14;s5s7s15;s15;s8;s9;s10;s11;s13;s13;s14;s3;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8714691 0.3092278 0.2845411 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= 8001 NPrTT= 41434 LenC2= 7317 LenP2D= 24631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.90D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -872.423448448252 -871.601700912367 0.821747535884 -872.336460917634 -0.734760005267 -872.686287159103 -0.349826241468 -872.765742510498 -0.079455351395 -872.782994388427 -0.017251877929 -872.787674616599 -0.004680228172 -872.788305426350 -0.000630809751 -872.788344461691 -0.000039035341 -872.788346602574 -0.000002140883 -872.788268583297 0.000078019277 -872.788269033834 -0.000000450537 -872.788268929251 0.000000104583 -872.788269259179 -0.000000329928 -872.788269328299 -0.000000069120 -872.788269330035 -0.000000001736 -872.788269330280 -0.000000000245 -872.788269330306 -0.000000000025 -872.788269330321 -0.000000000015 -872.788269330 19 8.690053067726e+02 -4.603570524164e+03 1.580795930936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.17D-15 1.11D-09 XBig12= 3.72D+02 1.37D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 2.25D+02 2.68D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 8.08D-01 7.09D-02. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 5.70D-04 2.27D-03. 70 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 9.63D-08 3.96D-05. 8 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 1.10D-11 2.27D-07. 2 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 1.77D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.422 -9.415 103.257 12.051 7.509 111.256 352.114 -14.769 172.443 69.316 26.390 225.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1836.200S Fri Sep 8 23:49:55 2017 -18.84110 -18.81361 -18.80395 -18.77493 -18.73616 -14.09408 -14.01030 -10.05539 -10.04263 -10.01269 -10.00453 -10.00451 -9.99136 -9.97993 -9.96984 -9.94133 -9.90284 -1.05053 -0.99368 -0.97110 -0.94896 -0.94370 -0.92516 -0.85743 -0.76080 -0.75555 -0.72932 -0.67166 -0.64755 -0.61884 -0.59038 -0.58864 -0.57573 -0.53196 -0.51705 -0.50282 -0.50179 -0.47457 -0.45957 -0.44787 -0.43714 -0.42932 -0.42050 -0.41059 -0.40352 -0.38500 -0.37377 -0.37019 -0.36174 -0.35910 -0.34214 -0.33974 -0.33795 -0.32186 -0.31896 -0.29699 -0.27261 -0.26521 -0.25445 -0.23886 -0.23383 -0.21953 -0.20204 -0.07968 -0.05945 -0.02403 0.00355 0.03153 0.03484 0.04713 0.05398 0.06227 0.06774 0.07967 0.08668 0.09145 0.09702 0.11049 0.11308 0.12239 0.12393 0.14122 0.14989 0.15151 0.15860 0.16226 0.16965 0.18166 0.19173 0.20617 0.21339 0.21965 0.22232 0.23304 0.23656 0.24587 0.26080 0.27269 0.28341 0.29448 0.29778 0.30541 0.31727 0.32291 0.32829 0.33284 0.34210 0.35042 0.35377 0.36694 0.36843 0.37829 0.38516 0.39765 0.40252 0.41579 0.42005 0.43859 0.44650 0.45845 0.48846 0.50271 0.52100 0.52835 0.54039 0.55723 0.58098 0.59553 0.61172 0.63242 0.64235 0.66605 0.69342 0.71339 0.72615 0.75045 0.76943 0.78256 0.78466 0.80185 0.80544 0.83141 0.84637 0.85146 0.86415 0.87661 0.88990 0.90754 0.91741 0.94353 0.95450 0.96986 0.98988 0.99814 1.01281 1.02378 1.05089 1.05902 1.06533 1.08220 1.08272 1.11080 1.12329 1.13308 1.18652 1.23048 1.24001 1.26602 1.30266 1.34402 1.43166 1.53292 1.62233 1.65834 1.70815 1.75571 1.80407 22.31229 22.37925 22.40675 22.47854 22.51639 22.53202 22.58790 22.59636 22.60868 22.68815 31.45114 31.52713 41.45355 41.48930 41.50472 41.52372 41.57013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.251000 -0.226439 -0.447036 -0.423933 -0.207806 -0.207762 0.035512 -0.151029 -0.114808 -0.121867 -0.127690 0.158010 -0.336144 -0.250938 0.241757 -0.062174 -0.763372 0.303269 0.283896 0.258455 0.265962 0.230149 0.224653 0.271997 0.353405 0.353585 0.253554 0.205123 0.252670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C C C C C -0.251000 -0.226439 -0.093630 -0.070348 -0.207806 -0.207762 0.035512 0.152240 0.169088 0.136589 0.138272 0.158010 0.118659 0.021059 0.241757 -0.062174 -0.052025 0.00000 2.35208912e+00 3.86888824e-01 2.04592448e+00 1.90421967e+02 -9.41492095e+00 1.03257032e+02 1.20512798e+01 7.50863989e+00 1.11255751e+02 -9.3920 -2.6650 -0.0006 -0.0002 0.0002 4.4496 32.8315 47.0779 71.0719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7553 47.0094 71.0522 92.6049 122.5552 133.2191 150.0127 186.9910 206.7859 234.8473 267.4443 274.2161 296.7497 315.4230 351.6746 383.3784 397.9904 425.9994 435.2825 487.4836 505.1227 542.6680 566.8148 644.7528 660.3934 681.5089 736.0318 751.3634 754.6518 776.6899 825.0513 836.2553 854.8346 884.4488 911.0735 950.5284 961.7713 985.2306 993.6019 1006.0842 1019.3690 1047.1662 1059.5616 1064.4204 1074.5572 1101.7330 1148.6022 1155.7680 1176.6793 1213.8902 1229.8065 1257.5472 1266.6162 1274.5231 1288.1230 1304.8298 1311.8665 1337.8465 1346.0050 1367.8792 1383.5970 1396.5732 1403.3119 1444.0337 1464.7339 1467.8717 1553.3589 1611.3413 1651.7185 2979.6726 2987.5670 3013.4958 3047.7977 3071.8484 3072.8902 3079.2491 3094.0819 3105.4021 3170.2182 3543.9385 3582.1924 5.3530 7.3811 6.1255 4.1876 1.3140 2.0207 5.1543 5.4017 4.6445 1.3264 3.6673 3.7348 5.3231 4.9986 3.8219 4.5660 3.8153 1.9727 2.4029 6.1122 3.7591 6.6225 6.1544 5.8096 9.7870 7.0414 4.3033 7.4613 7.9576 3.7797 4.5132 5.0972 1.4003 3.4502 3.9645 3.3273 6.4135 2.4360 3.2329 1.9115 2.4530 1.4892 4.5728 3.1228 2.4730 4.8709 2.5471 1.2935 1.2052 1.3641 1.7483 1.2420 4.1284 1.3368 1.3835 1.4268 1.3484 1.2627 1.7179 1.4901 1.2943 4.4216 1.2721 1.0438 1.0863 1.0888 10.5277 9.9326 7.0787 1.0660 1.0359 1.0861 1.0864 1.0969 1.0979 1.0889 1.1012 1.0894 1.0953 1.0656 1.0667 0.0034 0.0096 0.0182 0.0212 0.0116 0.0211 0.0683 0.1113 0.1170 0.0431 0.1545 0.1655 0.2762 0.2930 0.2785 0.3954 0.3561 0.2109 0.2682 0.8558 0.5651 1.1491 1.1650 1.4229 2.5148 1.9269 1.3736 2.4818 2.6701 1.3434 1.8101 2.1002 0.6029 1.5901 1.9389 1.7712 3.4953 1.3932 1.8805 1.1400 1.5018 0.9621 3.0247 2.0846 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