Gaussian 09 GINC-KIMIK2154 CBGUSER 000151428 EM64L-G09RevD.01 2-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 214.11399999999992 0 1 AuxInfo=1/0/N:10,11,8,14,15,9,13,12,16,7,6,5,2,1,3,4/CRV:8.3,9.3,14.1,16.1/rA:35O1OOO1NNNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s1s5s9;s5;s7s11;s2s13;s3s4s13;s8;s8;s9;s10;s10;s11;s11;s13;s14;s14;s5;s6;s6;s15;s15;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1866.inp" -scrdir="/scratch/" chk=000151428.chk nprocshared=12 mem=21GB #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 000151428 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R32 R33 R34 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 12 15 34 16 35 16 12 13 27 9 28 29 14 32 33 9 10 17 18 12 19 11 20 21 14 22 23 15 16 24 25 26 30 31 1.2294 1.4224 0.9723 1.3588 0.981 1.2242 1.3881 1.4452 1.0158 1.4614 1.0199 1.0197 1.458 1.0196 1.0194 1.5361 1.5321 1.0979 1.0984 1.526 1.0956 1.5311 1.0959 1.0967 1.5278 1.0975 1.0973 1.5216 1.5144 1.0961 1.0953 1.0952 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 15 16 12 12 13 9 9 28 14 14 32 9 9 9 10 10 17 6 6 6 8 8 12 8 8 8 11 11 20 10 10 10 14 14 22 1 1 5 5 5 5 15 15 16 7 7 7 11 11 25 2 2 2 13 13 30 3 3 4 2 3 5 5 5 6 6 6 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 34 35 13 27 27 28 29 29 32 33 33 10 17 18 17 18 18 8 12 19 12 19 19 11 20 21 20 21 21 14 22 23 22 23 23 5 9 9 15 16 24 16 24 24 11 25 26 25 26 26 13 30 31 30 31 31 4 13 13 107.0439 111.8645 123.2527 119.2526 117.3295 109.6958 109.3305 105.6032 109.6204 109.6308 105.902 113.3862 108.9652 109.9739 108.9377 108.8082 106.5378 112.2616 107.6333 107.9256 109.4213 109.0494 110.5389 111.2161 110.1371 109.5872 108.9028 109.6618 107.2484 111.1914 109.3158 109.4407 109.7674 109.9177 107.1164 124.8583 123.0233 112.1102 111.6602 107.3375 108.1941 110.5556 110.2804 108.7035 110.3143 109.1367 109.0198 110.398 110.4396 107.469 109.1796 108.3822 108.2375 111.0876 110.7675 109.11 122.8839 111.9164 125.1591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 35 35 13 13 27 27 12 12 12 27 27 27 28 28 28 29 29 29 32 32 32 33 33 33 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 6 6 8 8 19 19 8 8 8 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 5 5 5 16 16 16 24 24 24 5 5 15 15 24 24 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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59.799 -119.2019 179.909 0.9081 178.5021 57.1525 -59.8761 56.9495 -64.4001 178.5713 -60.1266 178.5238 61.4952 -179.1372 60.1583 -58.5517 -58.0521 -178.7566 62.5334 59.5196 -61.1849 -179.8949 58.1916 177.6628 -60.9046 -61.2389 58.2322 179.6648 178.5175 -62.0114 59.4212 146.3773 -35.892 -91.6153 86.1153 29.5679 -152.7014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8088 LenP2D= 26037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.82D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00246 0.00348 0.00370 0.00380 0.00399 0.00482 0.00546 0.00735 0.00925 0.01303 0.01377 0.02220 0.02559 0.03116 0.03180 0.03366 0.03521 0.03565 0.03868 0.03916 0.04002 0.04627 0.04793 0.04808 0.04862 0.04969 0.05269 0.05438 0.05597 0.05922 0.06163 0.06497 0.06675 0.08364 0.08381 0.08750 0.09999 0.10859 0.12237 0.12248 0.12558 0.13210 0.13377 0.15447 0.15947 0.15986 0.16000 0.16043 0.16383 0.16652 0.17275 0.18226 0.18778 0.19741 0.21526 0.21866 0.21885 0.22076 0.22681 0.23376 0.24675 0.25144 0.25357 0.26423 0.28546 0.29174 0.29290 0.29722 0.30010 0.31145 0.33002 0.33874 0.33921 0.33972 0.33978 0.34049 0.34089 0.34154 0.34213 0.34226 0.34322 0.34594 0.34707 0.36714 0.37672 0.40995 0.43146 0.44240 0.44411 0.44421 0.44736 0.45243 0.47420 0.50847 0.51221 0.52890 0.83661 0.92906 RFO step: Lambda=-1.05800124D-08. 1 2 0.00145990 0.00000085 0.00000047 0.00000002 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 R32 R33 R34 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 A57 A58 A59 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 2.40353 2.78687 1.86729 2.64690 1.88034 2.35326 2.60947 2.75258 1.93164 2.78589 1.94191 1.93598 2.79421 1.93844 1.93818 2.96030 2.92028 2.09858 2.09473 2.90693 2.09869 2.92178 2.09218 2.10196 2.93547 2.09824 2.09978 2.90399 2.90988 2.09399 2.09379 2.09199 2.08924 2.09388 1.92600 1.90952 2.12460 2.11420 2.04249 1.94645 1.98499 1.97163 1.98544 1.98289 1.94116 2.00830 1.86764 1.88661 1.90608 1.92426 1.86501 1.98978 1.86172 1.91017 1.91247 1.88330 1.90533 1.96770 1.92318 1.90894 1.90058 1.90111 1.85904 1.96883 1.90871 1.92022 1.90004 1.90370 1.85900 2.13106 2.12275 2.02930 1.93271 1.93817 1.86910 1.94277 1.91151 1.86676 2.02161 1.88429 1.88653 1.90676 1.90358 1.85385 1.83153 1.94596 1.93801 1.91716 1.90185 1.92670 2.14017 1.92382 2.21873 3.10949 1.03497 -1.12144 -0.00551 -3.11631 -0.06723 3.06132 -3.14057 -0.01202 2.35746 -1.75798 0.27432 -0.84970 1.31803 -2.93285 -1.48952 0.62372 2.68286 0.76484 2.87808 -1.34596 -1.10289 1.04067 3.03915 1.14177 -2.99786 -0.99938 -3.01057 1.18784 -0.88487 -0.88948 -2.97426 1.23622 1.11363 -0.97114 -3.04386 3.10224 -1.05360 0.98437 1.00213 3.12948 -1.11573 -1.04202 1.08532 3.12330 -0.72226 2.43231 1.43956 -1.68905 -2.78459 0.36998 3.14122 1.02414 -1.01195 1.00116 -1.11592 3.13117 -1.01966 -3.13674 1.11036 -3.11720 1.03431 -0.98507 -0.99520 -3.12687 1.13693 1.02670 -1.10497 -3.12435 0.99679 3.09058 -1.07992 -1.16832 0.92547 3.03815 3.05422 -1.13517 0.97751 -3.09439 0.07974 -0.93238 2.24175 1.15506 -1.95400 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00006 0.00002 -0.00001 -0.00008 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00008 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00012 0.00009 0.00001 0.00000 0.00000 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-0.00020 -0.00025 -0.00020 -0.00025 0.00013 0.00012 0.00014 0.00010 0.00009 0.00011 0.00013 0.00012 0.00014 -0.00005 -0.00003 -0.00008 -0.00011 -0.00009 -0.00014 -0.00002 0.00000 -0.00006 0.00000 -0.00008 0.00007 -0.00001 0.00008 0.00000 0.00002 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00007 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00002 0.00002 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0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00004 0.00003 0.00000 0.00006 0.00008 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00005 -0.00002 0.00003 0.00003 0.00002 -0.00003 0.00007 0.00010 -0.00001 -0.00007 -0.00007 0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00008 0.00002 0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00007 -0.00006 -0.00001 0.00002 0.00006 0.00006 0.00004 -0.00017 0.00005 0.00000 0.00002 -0.00003 -0.00006 0.00001 0.00003 0.00000 -0.00005 0.00005 0.00006 -0.00007 0.00002 -0.00006 0.00004 -0.00029 -0.00036 -0.00023 0.00005 -0.00005 -0.00023 -0.00013 -0.00007 0.00003 0.00107 0.00114 0.00099 0.00091 0.00099 0.00083 -0.00083 -0.00081 -0.00080 -0.00069 -0.00067 -0.00066 -0.00012 -0.00011 -0.00009 -0.00006 -0.00005 -0.00003 -0.00010 -0.00016 -0.00003 -0.00010 -0.00017 -0.00004 -0.00012 -0.00018 -0.00005 -0.00046 -0.00048 -0.00047 -0.00042 -0.00043 -0.00042 -0.00047 -0.00049 -0.00047 0.00075 0.00064 0.00076 0.00065 0.00063 0.00052 -0.00035 -0.00029 -0.00035 -0.00033 -0.00027 -0.00032 -0.00034 -0.00027 -0.00033 0.00014 0.00011 0.00015 0.00010 0.00008 0.00012 0.00014 0.00011 0.00015 -0.00033 -0.00029 -0.00031 -0.00039 -0.00035 -0.00037 -0.00024 -0.00021 -0.00022 0.00016 0.00005 0.00020 0.00009 0.00018 0.00007 2.40346 2.78696 1.86731 2.64689 1.88035 2.35325 2.60952 2.75258 1.93164 2.78582 1.94191 1.93597 2.79418 1.93843 1.93818 2.96039 2.92025 2.09858 2.09473 2.90696 2.09870 2.92180 2.09217 2.10197 2.93551 2.09824 2.09977 2.90387 2.90998 2.09400 2.09379 2.09200 2.08924 2.09389 1.92596 1.90956 2.12456 2.11423 2.04249 1.94651 1.98507 1.97165 1.98547 1.98291 1.94118 2.00829 1.86759 1.88659 1.90611 1.92429 1.86502 1.98976 1.86179 1.91028 1.91246 1.88323 1.90526 1.96774 1.92315 1.90894 1.90056 1.90109 1.85906 1.96876 1.90873 1.92024 1.90001 1.90373 1.85903 2.13105 2.12282 2.02924 1.93270 1.93819 1.86916 1.94283 1.91156 1.86660 2.02166 1.88429 1.88655 1.90673 1.90352 1.85385 1.83155 1.94596 1.93795 1.91720 1.90191 1.92663 2.14019 1.92376 2.21877 3.10920 1.03461 -1.12167 -0.00546 -3.11636 -0.06746 3.06119 -3.14065 -0.01199 2.35853 -1.75684 0.27530 -0.84879 1.31903 -2.93202 -1.49035 0.62291 2.68206 0.76415 2.87741 -1.34662 -1.10301 1.04056 3.03905 1.14171 -2.99791 -0.99941 -3.01067 1.18768 -0.88490 -0.88959 -2.97442 1.23618 1.11351 -0.97133 -3.04391 3.10178 -1.05408 0.98391 1.00172 3.12904 -1.11615 -1.04249 1.08484 3.12282 -0.72151 2.43295 1.44032 -1.68840 -2.78396 0.37050 3.14087 1.02385 -1.01230 1.00084 -1.11619 3.13085 -1.01999 -3.13701 1.11002 -3.11706 1.03443 -0.98492 -0.99510 -3.12679 1.13705 1.02684 -1.10486 -3.12420 0.99646 3.09029 -1.08024 -1.16871 0.92512 3.03778 3.05398 -1.13538 0.97728 -3.09423 0.07978 -0.93217 2.24184 1.15524 -1.95393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.006270 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.728923e-08 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 R32 R33 R34 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 12 15 34 16 35 16 12 13 27 9 28 29 14 32 33 9 10 17 18 12 19 11 20 21 14 22 23 15 16 24 25 26 30 31 1.2719 1.4747 0.9881 1.4007 0.995 1.2453 1.3809 1.4566 1.0222 1.4742 1.0276 1.0245 1.4786 1.0258 1.0256 1.5665 1.5453 1.1105 1.1085 1.5383 1.1106 1.5461 1.1071 1.1123 1.5534 1.1103 1.1112 1.5367 1.5398 1.1081 1.108 1.107 1.1056 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 15 16 12 12 13 9 9 28 14 14 32 9 9 9 10 10 17 6 6 6 8 8 12 8 8 8 11 11 20 10 10 10 14 14 22 1 1 5 5 5 5 15 15 16 7 7 7 11 11 25 2 2 2 13 13 30 3 3 4 2 3 5 5 5 6 6 6 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 34 35 13 27 27 28 29 29 32 33 33 10 17 18 17 18 18 8 12 19 12 19 19 11 20 21 20 21 21 14 22 23 22 23 23 5 9 9 15 16 24 16 24 24 11 25 26 25 26 26 13 30 31 30 31 31 4 13 13 110.3519 109.4075 121.7305 121.1345 117.0259 111.5233 113.7315 112.9663 113.7575 113.6113 111.2202 115.0672 107.0082 108.0948 109.2101 110.2519 106.8571 114.0061 106.669 109.445 109.5764 107.9051 109.1674 112.741 110.1902 109.3742 108.8952 108.9257 106.5149 112.8059 109.3609 110.0206 108.864 109.0742 106.513 122.1008 121.6247 116.2702 110.7361 111.049 107.0917 111.3126 109.5217 106.9577 115.8295 107.9617 108.0904 109.2491 109.067 106.2176 104.9388 111.4954 111.0395 109.8451 108.9681 110.3916 122.6226 110.2268 127.1237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 35 35 13 13 27 27 12 12 12 27 27 27 28 28 28 29 29 29 32 32 32 33 33 33 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 6 6 8 8 19 19 8 8 8 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 5 5 5 16 16 16 24 24 24 5 5 15 15 24 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 15 15 15 16 16 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 13 30 31 4 13 1 9 1 9 15 16 24 15 16 24 8 12 19 8 12 19 11 25 26 11 25 26 6 12 19 6 12 19 6 12 19 11 20 21 11 20 21 11 20 21 1 5 1 5 1 5 14 22 23 14 22 23 14 22 23 7 25 26 7 25 26 7 25 26 2 30 31 2 30 31 2 30 31 3 4 3 4 3 178.1609 59.2997 -64.2537 -0.316 -178.5514 -3.8518 175.4009 -179.9415 -0.6887 135.0728 -100.725 15.7171 -48.6844 75.5178 -168.0401 -85.3434 35.7363 153.7168 43.822 164.9017 -77.1179 -63.1908 59.626 174.1303 65.4184 -171.7648 -57.2605 -172.4929 68.0584 -50.6992 -50.9636 -170.4123 70.8301 63.8063 -55.6424 -174.4001 177.7452 -60.3669 56.4005 57.4178 179.3057 -63.9269 -59.7035 62.1844 178.9518 -41.3825 139.3609 82.481 -96.7756 -159.5453 21.1981 179.9789 58.6788 -57.9805 57.3625 -63.9376 179.4031 -58.422 -179.722 63.6187 -178.6023 59.2618 -56.4403 -57.0207 -179.1566 65.1414 58.8256 -63.3103 -179.0123 57.1117 177.0774 -61.8751 -66.9399 53.0258 174.0734 174.9938 -65.0405 56.007 -177.2955 4.5685 -53.4213 128.4427 66.1801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 214.11399999999992 AuxInfo=1/0/N:10,11,8,14,15,9,13,12,16,7,6,5,2,1,3,4/CRV:8.3,9.3,14.1,16.1/rA:35O1OOO1NNNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s1s5s9;s5;s7s11;s2s13;s3s4s13;s8;s8;s9;s10;s10;s11;s11;s13;s14;s14;s5;s6;s6;s15;s15;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042025 0.000000 4.008081 3.863849 0.000000 4.006614 3.076614 2.269605 0.000000 2.321446 2.840574 3.521630 2.773139 0.000000 2.938928 5.918735 6.542488 5.814717 3.392947 0.000000 6.872738 8.698466 7.710138 6.177354 7.131801 7.467283 0.000000 2.997610 6.001687 5.974369 4.763697 3.481418 2.489211 4.978240 0.000000 2.425951 4.994486 5.531825 4.500387 2.418742 1.461447 6.328192 1.536058 0.000000 3.560154 5.671557 5.445117 3.885704 3.576615 3.858614 3.808685 1.532135 2.564216 0.000000 4.730296 7.077209 6.470435 4.952848 5.070807 5.016568 2.450835 2.527787 3.913616 1.531132 0.000000 1.229421 4.228577 4.143534 3.569064 1.388112 2.411605 6.675692 2.499436 1.526049 3.023691 4.428888 0.000000 2.890147 2.400131 2.382403 2.434572 1.445199 4.669915 7.853863 4.745999 3.803436 4.639916 6.033917 2.493085 0.000000 5.678184 7.251970 6.475884 4.817757 5.716556 6.340304 1.458045 3.885225 5.087787 2.523800 1.527755 5.364224 6.452665 0.000000 4.283883 1.422427 3.201937 3.228088 2.455021 5.554812 9.019934 5.924699 4.809130 5.810969 7.251564 3.727457 1.521587 7.583794 0.000000 3.449455 2.887204 1.358783 1.224169 2.384626 5.587367 7.048710 4.977521 4.461677 4.427155 5.608257 3.214978 1.514407 5.699626 2.495358 0.000000 4.002321 6.738002 7.037205 5.691719 4.361472 2.718550 5.084810 1.097909 2.158947 2.155154 2.731883 3.449020 5.706226 4.161994 6.775781 5.988195 0.000000 2.766373 6.662984 6.058007 5.187030 3.963808 2.742794 5.079465 1.098387 2.172231 2.153837 2.745715 2.744303 5.069287 4.154534 6.389345 5.258644 1.760224 0.000000 3.299865 4.521099 5.789422 4.456939 2.446839 2.078908 6.520285 2.158342 1.095625 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AuxInfo=1/0/N:10,11,8,14,15,9,13,12,16,7,6,5,2,1,3,4/CRV:8.3,9.3,14.1,16.1/rA:35O1OOO1NNNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s1s5s9;s5;s7s11;s2s13;s3s4s13;s8;s8;s9;s10;s10;s11;s11;s13;s14;s14;s5;s6;s6;s15;s15;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.914934 0.000000 4.676421 3.449213 0.000000 4.006946 3.628703 2.322351 0.000000 2.321892 2.774115 3.692335 2.839856 0.000000 2.789083 6.068893 7.025022 5.842632 3.577531 0.000000 7.558998 8.285332 7.917030 5.659556 6.970820 7.686693 0.000000 3.222802 5.845444 6.296167 4.437979 3.360827 2.550776 5.142076 0.000000 2.456796 5.010471 5.959518 4.536626 2.480617 1.474231 6.517834 1.566525 0.000000 4.022882 5.402168 5.786998 3.629813 3.405510 3.933087 3.926590 1.545348 2.625531 0.000000 5.231505 6.742526 6.723311 4.438216 4.869224 5.119557 2.569207 2.574086 3.996029 1.546141 0.000000 1.271893 4.132174 4.610222 3.584503 1.380874 2.416745 6.938691 2.536761 1.538282 3.167542 4.573614 0.000000 2.828514 2.388480 2.413381 2.497297 1.456602 4.815909 7.657087 4.610706 3.852378 4.499721 5.817002 2.478745 0.000000 6.314731 6.866043 6.760384 4.452343 5.540581 6.472998 1.478630 3.962555 5.206841 2.581751 1.553384 5.587174 6.285467 0.000000 4.085693 1.474748 2.864334 3.595169 2.463387 5.717035 8.781327 5.819261 4.854013 5.658781 7.037255 3.642963 1.536724 7.373118 0.000000 3.689228 2.936031 1.400680 1.245290 2.470623 5.804657 6.872413 4.933738 4.642719 4.418237 5.449918 3.399701 1.539842 5.615915 2.540224 0.000000 4.135406 6.707211 7.389370 5.486004 4.321711 2.710285 5.271383 1.110519 2.169097 2.179607 2.795489 3.472216 5.645381 4.245566 6.769625 6.016034 0.000000 2.952171 6.382309 6.276696 4.513877 3.739252 2.823851 5.295788 1.108483 2.182062 2.191514 2.828961 2.715466 4.778632 4.274133 6.142705 5.002941 1.782112 0.000000 3.317581 4.604545 6.173232 4.746513 2.555833 2.120571 6.627652 2.181084 1.110578 2.787419 4.229709 2.172905 4.009394 5.253759 4.731787 4.843825 2.548116 3.084800 0.000000 3.635101 4.700455 4.712412 2.527740 2.816478 4.287700 4.180833 2.189713 2.889515 1.107134 2.173701 2.852577 3.655672 2.795305 4.880889 3.367064 3.100950 2.548374 3.121025 0.000000 4.619192 5.105878 6.103015 4.011557 3.521846 4.181776 4.202934 2.183067 2.848326 1.112310 2.177931 3.548705 4.705556 2.806200 5.618740 4.729431 2.535888 3.105755 2.555491 1.778513 0.000000 5.088610 7.225949 6.713711 4.515360 5.153257 5.279930 2.808769 2.807956 4.290539 2.182126 1.110342 4.692830 5.966284 2.182015 7.323590 5.521081 3.125822 2.607939 4.773232 2.529005 3.095884 0.000000 5.843794 7.505243 7.760241 5.490930 5.581006 5.206851 2.825686 2.813112 4.275083 2.191246 1.111156 5.157453 6.671408 2.185357 7.844983 6.450423 2.575757 3.163668 4.436106 3.097707 2.540210 1.780134 0.000000 2.350455 3.364113 2.689875 3.119690 2.073234 4.757851 8.223377 4.860887 4.055576 5.016637 6.284193 2.529612 1.108091 6.908138 2.174266 2.143434 5.902172 4.812496 4.447182 4.208821 5.392879 6.264543 7.124773 0.000000 6.716477 6.648209 7.043837 4.779930 5.622698 6.630746 2.103431 4.255567 5.328188 2.818098 2.185282 5.819037 6.444964 1.107985 7.353978 5.875000 4.440202 4.809593 5.141261 3.132031 2.585784 3.095777 2.533124 7.195269 0.000000 6.053113 6.302005 5.851855 3.596943 5.172562 6.670087 2.104386 4.237266 5.320054 2.792705 2.182213 5.389870 5.687461 1.107035 6.768065 4.814572 4.768215 4.454073 5.410914 2.549032 3.110246 2.538819 3.095915 6.323010 1.771522 0.000000 3.239675 2.435268 4.133990 3.061502 1.022178 3.869111 6.717002 3.443611 2.638941 3.228313 4.719031 2.100308 2.125943 5.245141 2.691417 2.891574 4.280917 4.078979 2.291037 2.766718 3.024660 5.213840 5.365496 2.980896 5.133298 4.946085 0.000000 2.323108 6.375353 6.902251 5.906187 3.772682 1.027615 8.068991 2.988726 2.083494 4.404005 5.516265 2.460483 4.796627 6.901129 5.795589 5.782995 3.300635 2.881937 2.956080 4.604717 4.847141 5.479582 5.697172 4.506752 7.195411 7.008105 4.300471 0.000000 3.717780 6.912829 7.935703 6.583552 4.466491 1.024479 7.682732 2.713041 2.106791 4.159987 5.148181 3.337426 5.766227 6.571095 6.670715 6.670682 2.442091 3.023188 2.574679 4.737517 4.362783 5.334757 5.016789 5.751794 6.703403 6.928559 4.635541 1.710880 0.000000 4.772920 2.142911 2.473069 3.906456 3.414792 6.688179 9.383016 6.730891 5.845763 6.504992 7.797734 4.530746 2.176545 8.030656 1.105578 2.730232 7.727854 6.953266 5.799035 5.627729 6.532671 8.006500 8.676274 2.542558 8.064772 7.314017 3.716118 6.667498 7.664297 0.000000 4.055883 2.139140 3.852165 4.519349 2.725553 5.414829 9.487620 5.997822 4.800067 6.085677 7.550656 3.669304 2.167068 8.048170 1.108033 3.490110 6.868370 6.343667 4.649978 5.444777 6.011501 7.847947 8.262717 2.470850 8.003071 7.546748 2.990352 5.480170 6.378817 1.817613 0.000000 8.073734 8.936991 8.804504 6.512116 7.541333 7.866279 1.025777 5.373161 6.796109 4.297751 2.872353 7.415691 8.359046 2.112027 9.470380 7.695302 5.287954 5.585352 6.861269 4.772120 4.474118 3.199217 2.716117 8.924319 2.445491 2.992062 7.238925 8.311085 7.730037 10.141490 10.108819 0.000000 7.568663 8.686445 7.919924 5.734031 7.230109 7.915335 1.025639 5.376421 6.803313 4.291872 2.886252 7.108954 7.816037 2.110242 9.039685 6.951887 5.574241 5.317394 7.066024 4.433220 4.787088 2.714844 3.246091 8.272287 2.988731 2.430631 7.113637 8.175645 7.937325 9.576707 9.766591 1.692856 0.000000 5.786958 0.988129 4.098801 4.537465 3.694842 6.825893 9.104949 6.746862 5.843344 6.304261 7.639091 5.020258 3.273661 7.697100 2.040808 3.814382 7.560292 7.326036 5.345714 5.643956 5.917207 8.168706 8.369086 4.154165 7.396348 7.139307 3.307852 7.159653 7.657098 2.426397 2.450913 9.742123 9.547862 0.000000 5.366160 4.164709 0.995035 2.405193 4.429254 7.707109 7.653538 6.700394 6.569715 6.027211 6.766857 5.300186 3.286936 6.622689 3.791265 1.969322 7.786321 6.635796 6.799627 4.922872 6.382987 6.707206 7.847126 3.581058 6.958928 5.626528 4.797239 7.590879 8.571572 3.380032 4.816375 8.594858 7.596563 4.784599 0.000000 0.5240561 0.2979040 0.2186012 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= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8084 LenP2D= 25990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.96D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -818.021606617952 -817.939408815921 0.082197802032 -818.323814004045 -0.384405188124 -818.241673387860 0.082140616184 -818.425101594610 -0.183428206750 -818.470097666134 -0.044996071524 -818.470726283989 -0.000628617854 -818.471083803804 -0.000357519816 -818.471109201136 -0.000025397331 -818.471438339707 -0.000329138571 -818.471438300301 0.000000039405 -818.471438699016 -0.000000398714 -818.471438772987 -0.000000073971 -818.471438808493 -0.000000035507 -818.471438810892 -0.000000002399 -818.471438810962 -0.000000000070 -818.471438810981 -0.000000000019 -818.471438810970 0.000000000011 -818.471438811 18 8.157685104104e+02 -4.285572250408e+03 1.466586786470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198154547. IVT= 139796 IEndB= 139796 NGot= 2818572288 MDV= 2624357942 LenX= 2624357942 LenY= 2624318297 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.81775131e-01 -4.35283701e-01 -7.40418447e-01 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002931163 0.000002453 0.050600515 -0.021615931 0.008873240 -0.019452984 0.019880968 0.000114698 0.023652780 -0.028765286 0.015473779 -0.018992386 0.001315684 -0.012890419 0.000048303 0.001864809 -0.014600239 -0.000751252 -0.013605903 0.011414981 0.000842048 -0.000646427 0.008867181 -0.003121429 -0.007901875 0.001389653 0.006087544 -0.005144847 -0.007255654 0.003701052 0.017545481 0.000982750 -0.005554522 0.004822331 0.005452988 -0.056428333 -0.004340397 -0.003959260 0.004627048 -0.001530486 -0.005920405 0.001768441 0.011916161 -0.005337591 0.011828078 0.011468734 -0.005926706 -0.000998701 -0.004002121 -0.005472687 -0.004831602 0.002170643 -0.002531261 0.006813150 0.001972280 0.001812884 -0.006488714 0.005348190 0.004150618 0.002595757 0.002201015 0.003011786 -0.007408073 -0.002335543 -0.000813607 0.007471236 -0.006284810 -0.003580413 -0.004390754 0.003329994 -0.000583060 0.004367649 0.002037092 0.002195843 -0.006194860 0.004876535 0.003852256 0.002787198 -0.000123689 0.001950215 -0.004647147 0.005103362 -0.000308754 0.013057210 -0.002411828 -0.007766003 -0.010007076 0.005630574 0.002578998 0.012357539 0.002831697 -0.011795667 0.007727517 -0.008397084 -0.001030718 -0.009016475 -0.002386642 0.003637606 0.011695217 0.007526189 0.003633968 -0.014381076 -0.005280034 0.010376549 0.000637103 0.056428333 0.011158594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -818.496502391193 -818.496512699557 -0.000010308363 -818.496512493161 0.000000206395 -818.496512796283 -0.000000303122 -818.496512840588 -0.000000044305 -818.496512844210 -0.000000003622 -818.496512844386 -0.000000000176 -818.496512844407 -0.000000000022 -818.496512844412 -0.000000000005 -818.496512844 9 8.146747374020e+02 -4.258945236177e+03 1.454054619638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198154547. IVT= 139796 IEndB= 139796 NGot= 2818572288 MDV= 2624357942 LenX= 2624357942 LenY= 2624318297 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823069 -18.784333 -18.779992 -18.735754 -14.032098 -13.962683 -13.959335 -10.049510 -10.000477 -9.970829 -9.970614 -9.934815 -9.904669 -9.889367 -9.880916 -9.879504 -1.029759 -0.954175 -0.950348 -0.946686 -0.854665 -0.798089 -0.784296 -0.724529 -0.704647 -0.650398 -0.620447 -0.603679 -0.564850 -0.546342 -0.531878 -0.511941 -0.485025 -0.472577 -0.462423 -0.439221 -0.438191 -0.422756 -0.418649 -0.409296 -0.396188 -0.391791 -0.386087 -0.378634 -0.361726 -0.355878 -0.351719 -0.345794 -0.334087 -0.326312 -0.311126 -0.306264 -0.303505 -0.289910 -0.288338 -0.282289 -0.271388 -0.249592 -0.241026 -0.225148 -0.209342 -0.170787 -0.159422 -0.062322 -0.026506 0.015427 0.028158 0.062643 0.074657 0.077388 0.088863 0.096274 0.108400 0.119553 0.125339 0.129864 0.132706 0.138696 0.139342 0.147889 0.154928 0.162447 0.164716 0.174785 0.179130 0.182024 0.191787 0.196595 0.198474 0.204413 0.207443 0.217879 0.228691 0.233209 0.242315 0.253794 0.257638 0.268853 0.282793 0.292183 0.300372 0.310932 0.316247 0.327137 0.330131 0.336048 0.343224 0.363620 0.366643 0.375816 0.382427 0.405483 0.410322 0.425945 0.433913 0.439749 0.454636 0.461928 0.467505 0.481252 0.483029 0.501432 0.503856 0.511053 0.516392 0.522091 0.557239 0.580782 0.608443 0.617277 0.618865 0.637688 0.646111 0.652978 0.670049 0.688514 0.711119 0.724247 0.752427 0.762032 0.773587 0.799843 0.819831 0.832027 0.839670 0.850416 0.854660 0.866855 0.895475 0.914818 0.936711 0.950439 0.960097 0.965276 0.969804 0.978753 1.002848 1.008329 1.022589 1.034061 1.041644 1.074732 1.080595 1.097027 1.100517 1.125664 1.149878 1.168134 1.184142 1.204097 1.225956 1.264516 1.318748 1.360876 1.371463 1.466233 1.526205 1.566979 1.581720 1.621714 1.670701 1.764144 22.373370 22.441793 22.521186 22.529604 22.600336 22.606202 22.645056 22.674574 22.702353 31.478535 31.503939 31.511273 41.438622 41.447603 41.514219 41.575176 29.116156 29.119264 29.116869 29.117666 22.044657 22.049060 22.050093 15.957308 15.956880 15.957047 15.958971 15.958697 15.959992 15.957361 15.957679 15.957713 2.509899 2.468936 2.757855 2.578542 2.151437 1.775035 1.764514 1.689402 1.446100 1.574787 1.740820 1.653675 1.699610 1.565881 1.489703 1.236158 1.615635 1.492376 1.297844 1.163266 1.813802 1.692500 1.755832 1.262752 1.384822 1.352085 1.325512 1.678453 1.496462 1.716323 1.876794 1.736476 1.566098 1.547006 1.566975 1.845171 1.569371 1.329419 2.246934 1.222329 1.081543 2.321643 2.290578 2.073991 2.287937 1.692955 1.696717 2.306468 2.167506 1.591073 1.569809 1.228952 1.205711 1.240683 1.697985 1.198721 1.360650 1.584809 1.600066 1.615365 1.268515 1.347799 1.810491 1.852884 1.421148 1.305758 1.567824 1.244730 1.283515 1.395423 1.573931 1.402621 1.371760 1.459593 1.321528 1.706021 1.655173 1.791014 1.428185 1.357859 1.514661 1.981356 1.544693 1.752816 1.624064 1.175197 2.074665 1.520862 1.569948 1.835994 1.711522 1.827457 1.860495 2.319828 1.882209 1.914274 1.674693 2.263963 1.833148 2.155968 2.110201 2.160865 2.157140 2.520776 2.549127 2.787003 3.007408 2.501355 2.411707 2.048110 2.022096 1.962497 2.423910 2.274316 2.509881 2.282471 2.290423 2.340202 2.228600 1.988054 2.419903 2.312843 2.503318 2.666192 2.380946 2.618425 2.811208 2.932542 2.877967 2.839085 2.822680 2.805011 2.862954 2.941614 2.837958 2.923751 3.176295 2.902016 2.716145 2.960487 2.815935 2.932616 2.822297 2.805152 2.817749 2.790491 2.787881 2.787223 2.725576 2.781132 2.878193 2.710214 2.653687 2.732143 3.118574 3.028235 3.098339 3.084663 3.059626 3.222752 3.647676 3.789544 4.297640 4.602715 5.061734 5.190306 57.404432 57.407785 57.404050 57.407673 57.398697 57.392935 57.392730 57.385924 57.376980 80.073376 80.074202 80.072231 105.855595 105.852505 105.843913 105.841871 8.146747374020D+02 PT3853.300S Sat Sep 2 17:56:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.237062 -0.434422 -0.397787 -0.203064 -0.379048 -0.516141 -0.488289 -0.425627 -0.323974 -0.365857 -0.391034 0.242304 -0.145251 -0.455596 -0.397082 0.187886 0.198193 0.223163 0.225339 0.231246 0.191979 0.196191 0.187710 0.292901 0.217199 0.223316 0.332201 0.270699 0.254995 0.220593 0.228246 0.246315 0.247965 0.360982 0.380815 0.00000 -13.96268 -13.95933 -10.04951 -10.00048 -9.97083 -9.97061 -9.93481 -9.90467 -9.88937 -9.88092 -9.87950 -1.02976 -0.95418 -0.95035 -0.94669 -0.85466 -0.79809 -0.78430 -0.72453 -0.70465 -0.65040 -0.62045 -0.60368 -0.56485 -0.54634 -0.53188 -0.51194 -0.48502 -0.47258 -0.46242 -0.43922 -0.43819 -0.42276 -0.41865 -0.40930 -0.39619 -0.39179 -0.38609 -0.37863 -0.36173 -0.35588 -0.35172 -0.34579 -0.33409 -0.32631 -0.31113 -0.30626 -0.30350 -0.28991 -0.28834 -0.28229 -0.27139 -0.24959 -0.24103 -0.22515 -0.20934 -0.17079 -0.15942 -0.06232 -0.02651 0.01543 0.02816 0.06264 0.07466 0.07739 0.08886 0.09627 0.10840 0.11955 0.12534 0.12986 0.13271 0.13870 0.13934 0.14789 0.15493 0.16245 0.16472 0.17479 0.17913 0.18202 0.19179 0.19659 0.19847 0.20441 0.20744 0.21788 0.22869 0.23321 0.24231 0.25379 0.25764 0.26885 0.28279 0.29218 0.30037 0.31093 0.31625 0.32714 0.33013 0.33605 0.34322 0.36362 0.36664 0.37582 0.38243 0.40548 0.41032 0.42595 0.43391 0.43975 0.45464 0.46193 0.46751 0.48125 0.48303 0.50143 0.50386 0.51105 0.51639 0.52209 0.55724 0.58078 0.60844 0.61728 0.61886 0.63769 0.64611 0.65298 0.67005 0.68851 0.71112 0.72425 0.75243 0.76203 0.77359 0.79984 0.81983 0.83203 0.83967 0.85042 0.85466 0.86685 0.89548 0.91482 0.93671 0.95044 0.96010 0.96528 0.96980 0.97875 1.00285 1.00833 1.02259 1.03406 1.04164 1.07473 1.08060 1.09703 1.10052 1.12566 1.14988 1.16813 1.18414 1.20410 1.22596 1.26452 1.31875 1.36088 1.37146 1.46623 1.52621 1.56698 1.58172 1.62171 1.67070 1.76414 22.37337 22.44179 22.52119 22.52960 22.60034 22.60620 22.64506 22.67457 22.70235 31.47853 31.50394 31.51127 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85921 0.97053 0.86069 1.16669 1.17893 1.03532 0.41640 0.42174 0.24267 1.13234 0.85955 0.94150 0.91696 1.12676 1.29134 1.02222 0.42099 0.48882 0.27307 1.13236 0.85939 0.95284 0.89066 1.18220 1.05386 1.21134 0.41253 0.27293 0.45617 1.13254 0.85914 0.97838 0.85202 1.06688 1.23651 1.07132 0.22533 0.40932 0.38591 1.15914 0.83112 0.82314 0.71782 1.06390 1.04356 1.01347 0.28342 0.24394 0.19546 1.15929 0.83115 0.82986 0.78423 1.10462 0.91751 1.05892 0.39007 0.20657 0.30862 1.15932 0.83119 0.83637 0.74249 0.90818 1.18533 0.97843 0.16494 0.53880 0.20011 1.17434 0.81414 0.72594 0.62889 0.85258 0.87465 0.91695 0.10048 0.13322 0.19396 1.17436 0.81405 0.72953 0.59290 0.87432 0.80004 0.91588 0.08228 0.03828 0.18995 1.17427 0.81423 0.72010 0.63542 0.88840 0.87366 0.90356 0.12240 0.08354 0.16123 1.17434 0.81418 0.72691 0.60740 0.86847 0.87346 0.90284 0.13925 0.07488 0.17891 1.17457 0.81400 0.79337 0.25059 0.81881 0.80736 0.84315 0.11022 0.11523 0.04354 1.17427 0.81408 0.73331 0.57989 0.84503 0.85837 0.92751 0.02473 0.07210 0.10239 1.17436 0.81430 0.72973 0.62004 0.81719 0.87254 0.92673 0.10883 0.12138 0.23525 1.17442 0.81421 0.74366 0.64341 0.89293 0.93189 0.75665 0.13267 0.19622 0.06844 1.17471 0.81390 0.81352 0.23288 0.82780 0.85532 0.72803 0.06710 0.12091 0.17125 0.51323 0.29709 0.51091 0.26669 0.51763 0.27288 0.51088 0.23118 0.51276 0.31605 0.51294 0.29665 0.51340 0.30917 0.49841 0.20574 0.51585 0.28202 0.51452 0.26340 0.48508 0.17853 0.49156 0.20490 0.50351 0.23976 0.51104 0.25419 0.51277 0.26465 0.50436 0.23873 0.50393 0.23614 0.48640 0.15083 0.47117 0.14320 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 30 31 32 33 34 35 O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.284704 -0.473548 -0.424284 -0.217352 -0.374974 -0.590850 -0.545163 -0.415147 -0.211595 -0.376807 -0.360640 0.229159 -0.131687 -0.420334 -0.354497 0.194578 0.189681 0.222395 0.209482 0.257945 0.171184 0.190407 0.177435 0.295847 0.202130 0.222086 0.336399 0.303537 0.256725 0.234768 0.222577 0.256912 0.259926 0.362774 0.385634 0.00000 8.82558098e-01 3.26824293e-01 -6.19400180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2432 0.8307 -1.5744 2.8637 -77.6160 -104.8182 -94.2264 20.0409 -8.4007 6.8769 14.6042 -12.5980 -2.0062 20.0409 -8.4007 6.8769 77.9332 25.6539 -14.7569 37.8226 -15.8922 -17.8554 19.7232 28.7728 29.8229 -12.9225 -3470.2421 -2021.9729 -470.3239 222.9249 -288.5412 383.4268 24.6987 -129.7954 -5.3249 -1152.9321 -642.7951 -401.0827 40.7471 -34.9887 51.5064 0 -818.4965128 3.23E-9 1.05E-5 10.8578514,-9.3662729,-1.4915785,14.8998905,-6.2457467,5.1128253 C01 [X(C9H19N3O4)] 0.8825581 0.3268243 -0.6194002 @ 0.000002082 -0.000002186 -0.000023357 -0.000026201 0.000013555 -0.000027975 -0.000005420 -0.000014315 -0.000010326 -0.000007658 0.000003461 -0.000002008 -0.000004349 0.000010371 -0.000007644 -0.000000595 0.000002483 -0.000011336 0.000003472 -0.000004949 0.000004618 -0.000017735 0.000015798 0.000001982 0.000012487 -0.000009348 -0.000009598 0.000000315 -0.000005064 0.000000644 0.000000646 -0.000013638 0.000005736 -0.000008146 0.000005950 0.000030545 0.000017066 -0.000012444 -0.000031372 -0.000011416 0.000012378 0.000004802 -0.000004960 -0.000016338 0.000046951 -0.000004046 0.000005534 0.000037301 0.000000909 -0.000001921 -0.000004332 0.000005765 -0.000003541 -0.000002739 0.000001963 0.000005209 -0.000003529 0.000004634 0.000001620 0.000000049 0.000001463 0.000003770 -0.000000988 -0.000001459 -0.000001522 0.000000294 0.000001305 0.000000473 -0.000000719 0.000000946 0.000002178 0.000002331 0.000000585 0.000000749 0.000001552 0.000002883 -0.000000851 0.000004841 0.000011364 -0.000003479 -0.000003757 0.000001389 -0.000003839 -0.000003119 -0.000002669 -0.000002377 -0.000002171 0.000004791 -0.000000358 -0.000003698 0.000007229 0.000001359 -0.000004712 0.000000593 0.000002155 0.000002136 0.000001289 0.000000586 0.000004072 0.000009850 0.000005412 -0.000000259 0.000001625 0.000003129 0.000005786 214.11399999999992 AuxInfo=1/0/N:10,11,8,14,15,9,13,12,16,7,6,5,2,1,3,4/CRV:8.3,9.3,14.1,16.1/rA:35O1OOO1NNNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s1s5s9;s5;s7s11;s2s13;s3s4s13;s8;s8;s9;s10;s10;s11;s11;s13;s14;s14;s5;s6;s6;s15;s15;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000151428 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.11399999999992 0 1 AuxInfo=1/0/N:10,11,8,14,15,9,13,12,16,7,6,5,2,1,3,4/CRV:8.3,9.3,14.1,16.1/rA:35O1OOO1NNNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s1s5s9;s5;s7s11;s2s13;s3s4s13;s8;s8;s9;s10;s10;s11;s11;s13;s14;s14;s5;s6;s6;s15;s15;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18213.inp" -scrdir="/scratch/" chk=000151428-Freq.chk nprocshared=12 mem=21GB #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 000151428 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000106 0.000029 0.097689 0.029161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.684583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1171.7194080083 198 460 198 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 35 35 35 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 0 0 0 0 0 0 214.11399999999992 AuxInfo=1/0/N:10,11,8,14,15,9,13,12,16,7,6,5,2,1,3,4/CRV:8.3,9.3,14.1,16.1/rA:35O1OOO1NNNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s1s5s9;s5;s7s11;s2s13;s3s4s13;s8;s8;s9;s10;s10;s11;s11;s13;s14;s14;s5;s6;s6;s15;s15;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.914935 0.000000 4.676421 3.449213 0.000000 4.006946 3.628703 2.322350 0.000000 2.321892 2.774115 3.692335 2.839857 0.000000 2.789083 6.068893 7.025021 5.842632 3.577530 0.000000 7.558998 8.285332 7.917029 5.659556 6.970820 7.686692 0.000000 3.222803 5.845445 6.296167 4.437979 3.360828 2.550776 5.142076 0.000000 2.456796 5.010471 5.959517 4.536627 2.480617 1.474230 6.517834 1.566526 0.000000 4.022882 5.402169 5.786998 3.629814 3.405510 3.933086 3.926590 1.545348 2.625531 0.000000 5.231505 6.742527 6.723310 4.438217 4.869224 5.119556 2.569208 2.574085 3.996029 1.546140 0.000000 1.271893 4.132175 4.610222 3.584503 1.380874 2.416745 6.938692 2.536762 1.538282 3.167542 4.573614 0.000000 2.828514 2.388480 2.413380 2.497296 1.456602 4.815909 7.657086 4.610706 3.852378 4.499721 5.817002 2.478745 0.000000 6.314731 6.866044 6.760383 4.452344 5.540581 6.472998 1.478630 3.962555 5.206841 2.581751 1.553384 5.587174 6.285467 0.000000 4.085692 1.474748 2.864333 3.595168 2.463387 5.717035 8.781326 5.819262 4.854013 5.658781 7.037254 3.642962 1.536724 7.373117 0.000000 3.689228 2.936032 1.400679 1.245289 2.470624 5.804657 6.872413 4.933738 4.642719 4.418238 5.449918 3.399701 1.539842 5.615915 2.540224 0.000000 4.135406 6.707211 7.389369 5.486004 4.321710 2.710284 5.271383 1.110518 2.169096 2.179606 2.795488 3.472216 5.645381 4.245566 6.769625 6.016034 0.000000 2.952171 6.382309 6.276695 4.513877 3.739252 2.823850 5.295788 1.108483 2.182062 2.191513 2.828961 2.715465 4.778632 4.274133 6.142704 5.002941 1.782112 0.000000 3.317581 4.604546 6.173232 4.746513 2.555833 2.120570 6.627653 2.181084 1.110577 2.787420 4.229709 2.172905 4.009394 5.253760 4.731786 4.843825 2.548116 3.084799 0.000000 3.635101 4.700455 4.712411 2.527740 2.816479 4.287700 4.180833 2.189713 2.889516 1.107134 2.173701 2.852578 3.655672 2.795304 4.880889 3.367064 3.100950 2.548375 3.121026 0.000000 4.619192 5.105879 6.103015 4.011558 3.521846 4.181775 4.202934 2.183067 2.848326 1.112310 2.177931 3.548705 4.705556 2.806200 5.618740 4.729431 2.535888 3.105754 2.555492 1.778513 0.000000 5.088611 7.225950 6.713711 4.515361 5.153257 5.279929 2.808769 2.807956 4.290540 2.182125 1.110342 4.692830 5.966284 2.182014 7.323590 5.521081 3.125821 2.607939 4.773232 2.529005 3.095884 0.000000 5.843795 7.505244 7.760241 5.490931 5.581006 5.206851 2.825686 2.813112 4.275083 2.191246 1.111156 5.157453 6.671408 2.185357 7.844983 6.450423 2.575757 3.163668 4.436107 3.097707 2.540210 1.780134 0.000000 2.350455 3.364113 2.689874 3.119690 2.073235 4.757851 8.223377 4.860888 4.055577 5.016637 6.284193 2.529612 1.108091 6.908138 2.174266 2.143435 5.902172 4.812497 4.447183 4.208822 5.392879 6.264543 7.124774 0.000000 6.716478 6.648209 7.043837 4.779930 5.622698 6.630746 2.103430 4.255567 5.328189 2.818099 2.185283 5.819037 6.444964 1.107985 7.353978 5.875000 4.440203 4.809593 5.141262 3.132031 2.585785 3.095777 2.533124 7.195269 0.000000 6.053113 6.302006 5.851855 3.596944 5.172563 6.670086 2.104386 4.237265 5.320054 2.792704 2.182213 5.389870 5.687461 1.107034 6.768064 4.814573 4.768214 4.454073 5.410914 2.549031 3.110246 2.538819 3.095914 6.323011 1.771521 0.000000 3.239675 2.435268 4.133989 3.061502 1.022178 3.869111 6.717002 3.443611 2.638941 3.228313 4.719031 2.100308 2.125943 5.245141 2.691416 2.891574 4.280916 4.078978 2.291038 2.766717 3.024660 5.213839 5.365496 2.980896 5.133298 4.946084 0.000000 2.323108 6.375353 6.902251 5.906188 3.772683 1.027615 8.068992 2.988727 2.083495 4.404005 5.516265 2.460483 4.796627 6.901129 5.795589 5.782996 3.300636 2.881937 2.956080 4.604718 4.847142 5.479583 5.697173 4.506752 7.195412 7.008105 4.300471 0.000000 3.717780 6.912829 7.935702 6.583553 4.466490 1.024478 7.682733 2.713041 2.106791 4.159987 5.148181 3.337426 5.766227 6.571095 6.670715 6.670682 2.442091 3.023188 2.574678 4.737518 4.362783 5.334756 5.016790 5.751794 6.703403 6.928558 4.635541 1.710879 0.000000 4.772919 2.142910 2.473068 3.906456 3.414792 6.688179 9.383015 6.730891 5.845763 6.504992 7.797734 4.530745 2.176545 8.030656 1.105578 2.730232 7.727853 6.953265 5.799035 5.627729 6.532671 8.006500 8.676274 2.542558 8.064772 7.314017 3.716118 6.667498 7.664296 0.000000 4.055883 2.139140 3.852165 4.519349 2.725554 5.414829 9.487621 5.997823 4.800067 6.085678 7.550656 3.669304 2.167068 8.048171 1.108033 3.490111 6.868370 6.343667 4.649978 5.444778 6.011501 7.847947 8.262718 2.470849 8.003072 7.546748 2.990353 5.480171 6.378817 1.817613 0.000000 8.073734 8.936991 8.804504 6.512116 7.541333 7.866278 1.025778 5.373160 6.796109 4.297751 2.872354 7.415692 8.359046 2.112027 9.470380 7.695302 5.287954 5.585352 6.861269 4.772119 4.474118 3.199217 2.716116 8.924320 2.445491 2.992062 7.238925 8.311086 7.730037 10.141490 10.108819 0.000000 7.568663 8.686445 7.919924 5.734032 7.230109 7.915334 1.025639 5.376420 6.803313 4.291871 2.886252 7.108954 7.816036 2.110242 9.039685 6.951887 5.574241 5.317394 7.066025 4.433219 4.787088 2.714844 3.246090 8.272288 2.988731 2.430631 7.113637 8.175646 7.937325 9.576707 9.766591 1.692856 0.000000 5.786957 0.988129 4.098800 4.537464 3.694842 6.825893 9.104949 6.746862 5.843344 6.304262 7.639091 5.020258 3.273661 7.697100 2.040807 3.814382 7.560292 7.326036 5.345714 5.643956 5.917207 8.168706 8.369086 4.154165 7.396348 7.139307 3.307853 7.159654 7.657098 2.426396 2.450914 9.742123 9.547862 0.000000 5.366160 4.164709 0.995036 2.405192 4.429255 7.707108 7.653537 6.700394 6.569715 6.027211 6.766857 5.300186 3.286935 6.622689 3.791265 1.969321 7.786321 6.635796 6.799626 4.922872 6.382987 6.707206 7.847126 3.581058 6.958927 5.626528 4.797239 7.590879 8.571571 3.380032 4.816375 8.594858 7.596562 4.784599 0.000000 C9H19N3O4 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 0 0 0 0 0 0 214.11399999999992 AuxInfo=1/0/N:10,11,8,14,15,9,13,12,16,7,6,5,2,1,3,4/CRV:8.3,9.3,14.1,16.1/rA:35O1OOO1NNNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s1s5s9;s5;s7s11;s2s13;s3s4s13;s8;s8;s9;s10;s10;s11;s11;s13;s14;s14;s5;s6;s6;s15;s15;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5240561 0.2979040 0.2186012 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= 9045 NPrTT= 45543 LenC2= 8084 LenP2D= 25990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.96D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -818.061639459822 -818.190962817860 -0.129323358038 -818.289681149258 -0.098718331398 -817.502014784534 0.787666364723 -818.431704272154 -0.929689487619 -818.482243012265 -0.050538740111 -818.495936268331 -0.013693256067 -818.496421479212 -0.000485210881 -818.496427419503 -0.000005940291 -818.496447080829 -0.000019661325 -818.496511000727 -0.000063919898 -818.496511169841 -0.000000169115 -818.496511195292 -0.000000025450 -818.496511248587 -0.000000053295 -818.496511262613 -0.000000014026 -818.496511262852 -0.000000000239 -818.496511262876 -0.000000000024 -818.496511262862 0.000000000014 -818.496511263 18 8.146747390350e+02 -4.258945217364e+03 1.454054559057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154879. IVT= 140128 IEndB= 140128 NGot= 2818572288 MDV= 2624357610 LenX= 2624357610 LenY= 2624317965 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025005. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.51D-15 1.00D-09 XBig12= 1.45D+02 5.14D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.51D-15 1.00D-09 XBig12= 8.97D+01 3.91D+00. 105 vectors produced by pass 2 Test12= 8.51D-15 1.00D-09 XBig12= 8.21D-02 3.54D-02. 105 vectors produced by pass 3 Test12= 8.51D-15 1.00D-09 XBig12= 3.82D-05 5.06D-04. 58 vectors produced by pass 4 Test12= 8.51D-15 1.00D-09 XBig12= 2.31D-09 3.91D-06. 5 vectors produced by pass 5 Test12= 8.51D-15 1.00D-09 XBig12= 1.79D-13 6.02D-08. 1 vectors produced by pass 6 Test12= 8.51D-15 1.00D-09 XBig12= 1.14D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.300 -3.997 138.145 -0.565 -1.628 110.492 225.617 -7.787 203.472 -11.455 -13.894 205.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1710.200S Sat Sep 2 17:59:10 2017 -18.82307 -18.78434 -18.78000 -18.73576 -14.03210 -13.96268 -13.95933 -10.04951 -10.00048 -9.97083 -9.97061 -9.93481 -9.90467 -9.88937 -9.88092 -9.87951 -1.02976 -0.95418 -0.95035 -0.94669 -0.85466 -0.79809 -0.78429 -0.72453 -0.70465 -0.65040 -0.62045 -0.60368 -0.56485 -0.54634 -0.53188 -0.51194 -0.48503 -0.47258 -0.46242 -0.43922 -0.43819 -0.42276 -0.41865 -0.40930 -0.39619 -0.39179 -0.38609 -0.37864 -0.36173 -0.35588 -0.35172 -0.34580 -0.33409 -0.32631 -0.31113 -0.30627 -0.30350 -0.28991 -0.28834 -0.28229 -0.27139 -0.24959 -0.24103 -0.22515 -0.20935 -0.17078 -0.15942 -0.06232 -0.02651 0.01543 0.02816 0.06265 0.07466 0.07739 0.08886 0.09627 0.10840 0.11956 0.12534 0.12986 0.13270 0.13870 0.13934 0.14789 0.15493 0.16245 0.16471 0.17478 0.17913 0.18202 0.19179 0.19659 0.19847 0.20441 0.20744 0.21788 0.22869 0.23321 0.24232 0.25380 0.25763 0.26886 0.28279 0.29219 0.30037 0.31093 0.31625 0.32713 0.33015 0.33605 0.34323 0.36362 0.36664 0.37582 0.38242 0.40548 0.41032 0.42595 0.43391 0.43976 0.45464 0.46192 0.46751 0.48125 0.48303 0.50143 0.50386 0.51106 0.51640 0.52209 0.55724 0.58077 0.60844 0.61728 0.61886 0.63769 0.64611 0.65297 0.67004 0.68851 0.71112 0.72425 0.75243 0.76203 0.77358 0.79984 0.81983 0.83203 0.83967 0.85042 0.85467 0.86687 0.89547 0.91482 0.93671 0.95044 0.96010 0.96528 0.96980 0.97876 1.00285 1.00833 1.02259 1.03406 1.04165 1.07474 1.08060 1.09703 1.10052 1.12567 1.14988 1.16813 1.18415 1.20410 1.22596 1.26452 1.31874 1.36087 1.37146 1.46624 1.52620 1.56697 1.58172 1.62172 1.67070 1.76414 22.37337 22.44179 22.52118 22.52960 22.60034 22.60620 22.64506 22.67457 22.70235 31.47854 31.50394 31.51128 41.43862 41.44760 41.51421 41.57517 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 30 31 32 33 34 35 O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.284672 -0.473582 -0.424292 -0.217360 -0.374885 -0.590880 -0.545149 -0.415195 -0.211406 -0.376827 -0.360662 0.228967 -0.131657 -0.420354 -0.354442 0.194597 0.189686 0.222393 0.209433 0.257957 0.171184 0.190417 0.177445 0.295840 0.202144 0.222096 0.336376 0.303533 0.256725 0.234756 0.222572 0.256905 0.259921 0.362782 0.385635 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 O O O O N N N C C C C C C C C C -0.284672 -0.110800 -0.038657 -0.217360 -0.038509 -0.030623 -0.028323 -0.003116 -0.001974 0.052313 0.007200 0.228967 0.164183 0.003886 0.102887 0.194597 0.00000 8.56728584e-01 -3.20238206e-01 6.57993588e-01 1.49300174e+02 -3.99666987e+00 1.38144747e+02 -5.65182175e-01 -1.62801882e+00 1.10491914e+02 -14.7235 -4.9096 0.0004 0.0005 0.0010 4.1097 13.9873 28.7978 52.5697 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9343 28.3055 52.5578 54.0914 62.7974 72.4672 83.5878 90.5764 113.4941 126.8065 146.1190 188.7234 220.3368 229.2257 247.8773 263.6234 264.9996 286.2819 295.1372 306.8730 338.5102 374.4203 438.6282 475.3983 490.1716 538.8786 565.9610 619.0899 622.4395 639.9923 649.6587 662.0583 712.1763 721.0588 733.5183 772.8562 803.9377 877.4894 903.9200 920.3501 975.1692 999.4066 1001.6742 1012.5664 1033.6973 1048.4627 1061.1699 1062.5841 1089.8913 1095.0517 1115.8617 1136.6752 1156.2686 1179.7679 1212.3790 1226.1056 1236.0300 1243.3640 1265.4953 1278.0859 1285.6114 1291.2816 1296.1990 1313.2728 1332.0311 1334.0535 1353.1172 1357.2165 1386.1739 1398.9004 1452.4198 1458.2090 1469.7996 1471.6618 1484.8239 1489.1871 1587.3026 1642.9790 1643.0315 1674.0370 2945.3097 2950.3334 2954.6046 2961.4395 2981.4630 2985.7674 2997.5000 3012.8596 3017.9299 3038.4090 3050.3909 3058.2271 3438.3529 3443.6354 3522.7484 3554.0840 3569.0510 3573.4474 3598.5674 5.6064 5.2434 3.5461 3.0743 3.9464 5.1173 3.7857 4.8447 4.3988 3.6850 1.9389 2.8186 2.7786 4.9221 1.3753 1.9134 1.1678 3.2379 1.5191 3.0613 4.9165 3.8470 2.8167 3.0000 2.8022 3.3613 3.4893 1.5352 1.5745 1.3326 1.6946 1.9700 3.6786 4.3384 1.1131 1.4937 2.5747 1.8082 2.5930 2.4514 3.8689 1.6561 3.0931 2.2730 3.2725 3.5428 2.4511 2.2769 3.7436 1.4336 2.5988 1.5745 1.2125 1.5643 1.2765 1.4578 1.2815 1.6467 1.5786 1.2780 1.5718 1.1642 1.1670 1.2538 1.7572 1.1871 1.3106 1.4439 1.5490 1.3940 1.0878 1.0735 1.0881 1.0781 1.8113 1.2459 2.3601 1.2850 1.2838 9.4243 1.0640 1.0615 1.0812 1.0636 1.0626 1.0580 1.0948 1.0816 1.0968 1.1034 1.1043 1.1070 1.0451 1.0445 1.0643 1.0779 1.0970 1.0969 1.0669 0.0006 0.0025 0.0058 0.0053 0.0092 0.0158 0.0156 0.0234 0.0334 0.0349 0.0244 0.0591 0.0795 0.1524 0.0498 0.0783 0.0483 0.1564 0.0780 0.1699 0.3319 0.3178 0.3193 0.3995 0.3967 0.5751 0.6585 0.3467 0.3594 0.3216 0.4214 0.5088 1.0993 1.3290 0.3529 0.5257 0.9805 0.8203 1.2483 1.2234 2.1677 0.9746 1.8285 1.3731 2.0602 2.2946 1.6263 1.5147 2.6200 1.0129 1.9065 1.1986 0.9551 1.2828 1.1054 1.2912 1.1535 1.4999 1.4895 1.2300 1.5306 1.1437 1.1552 1.2740 1.8370 1.2448 1.4139 1.5671 1.7536 1.6073 1.3521 1.3450 1.3849 1.3757 2.3528 1.6279 3.5035 2.0436 2.0420 15.5607 5.4383 5.4439 5.5613 5.4958 5.5654 5.5572 5.7954 5.7844 5.8858 6.0016 6.0541 6.0998 7.2795 7.2977 7.7816 8.0220 8.2334 8.2528 8.1404 1.6140 0.1360 7.7678 1.8381 2.4277 0.8316 0.5993 2.6717 4.7129 2.5020 1.4169 8.5505 43.7668 2.5316 58.0230 32.1468 99.5872 6.5099 30.2523 27.7295 9.1273 4.6488 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