Gaussian 09 GINC-KIMIK2022 CBGUSER 000296458 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.14149999999984 0 1 AuxInfo=1/0/N:20,15,19,13,16,14,17,12,10,11,18,8,9,6,7,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,12.2,13.2,15.2/rA:34OOOOONN2N2N2CCCCC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;s2;s1s10;s3s10;s1s12;s6s11;s4s13;s8s14;s7s16;s5s9s17;s8s9;s5;s10;s11;s12;s13;s15;s15;s2;s3;s6;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1629.inp" -scrdir="/scratch/" chk=000296458.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000296458 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 R35 R36 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 19 20 20 20 11 13 10 27 12 28 15 30 18 20 7 14 29 17 16 19 18 19 11 12 21 14 22 13 23 15 24 16 25 26 17 18 31 32 33 34 1.44 1.4531 1.4282 0.9833 1.4292 0.9811 1.4258 0.9968 1.3488 1.4644 1.3419 1.4074 1.0165 1.3692 1.3879 1.3317 1.3403 1.4038 1.5539 1.5497 1.1121 1.4914 1.1225 1.5487 1.1095 1.5368 1.112 1.4058 1.1051 1.1052 1.4704 1.4426 1.1033 1.0947 1.0946 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 11 10 12 15 18 7 7 14 6 16 18 2 2 2 11 11 12 1 1 1 10 10 14 3 3 3 10 10 13 1 1 1 12 12 15 6 6 11 4 4 4 13 13 25 8 8 14 7 7 16 5 5 9 8 8 9 5 5 5 32 32 33 1 2 3 4 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 27 28 30 20 14 29 29 17 19 19 11 12 21 12 21 21 10 14 22 14 22 22 10 13 23 13 23 23 12 15 24 15 24 24 11 16 16 13 25 26 25 26 26 14 17 17 16 18 18 9 17 17 9 31 31 32 33 34 33 34 34 111.0239 110.3154 110.572 108.5494 117.0451 113.9407 120.4696 125.5884 105.4825 116.2376 118.056 104.6919 112.4786 109.5516 104.5715 114.5519 110.8443 107.1429 111.7314 103.4831 112.473 111.016 110.592 105.2804 113.0931 109.6261 103.832 112.1227 112.5655 104.8539 110.165 102.1198 113.3193 114.5138 111.0165 120.3184 105.4953 134.1268 108.9643 104.161 110.1726 111.9363 111.5877 109.7615 133.6328 121.5887 104.7783 110.3024 133.5846 116.1125 122.0366 116.7772 121.1862 126.8175 118.761 114.4214 109.808 109.8143 101.1287 110.9282 112.3556 112.3735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 13 13 13 11 11 11 27 27 27 28 28 28 30 30 30 20 20 18 18 18 14 29 7 7 29 29 6 6 19 19 16 16 19 19 18 18 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 1 1 10 10 22 22 3 3 3 10 10 10 23 23 23 1 1 1 12 12 12 24 24 24 6 6 11 11 8 8 14 14 7 7 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 15 15 15 18 18 20 20 20 7 7 14 14 14 14 17 17 16 16 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 14 22 12 15 24 11 12 21 10 13 23 13 25 26 9 17 32 33 34 17 17 11 16 11 16 16 18 14 17 9 31 5 17 8 31 1 14 22 1 14 22 1 14 22 3 13 23 3 13 23 3 13 23 6 16 6 16 6 16 1 15 24 1 15 24 1 15 24 4 25 26 4 25 26 4 25 26 8 17 8 17 7 18 7 18 5 9 5 9 -11.2932 112.3192 -128.6737 25.8703 -96.3842 145.6058 178.6845 65.732 -58.0198 175.2396 -72.0595 54.4495 71.1009 -169.2887 -51.6311 0.173 -179.883 61.056 -61.1746 179.9291 0.2861 179.9107 -177.8125 -0.2362 2.5854 -179.8383 -0.2201 179.5014 179.7671 -0.4146 0.1065 179.9599 179.8144 -0.1273 0.1698 -179.6891 -126.4209 110.4238 -14.0939 -7.9602 -131.1155 104.3668 113.5703 -9.5851 -134.1028 -105.3362 135.5851 13.8024 141.6372 22.5585 -99.2242 17.6941 -101.3847 136.8327 170.033 -6.7123 -69.4188 113.8358 55.332 -121.4133 -143.009 -22.8307 105.9106 -29.4282 90.7502 -140.5086 92.0591 -147.7626 -19.0213 -71.6266 173.711 50.2517 171.2641 56.6016 -66.8577 40.7501 -73.9123 162.6284 179.9227 0.0827 -2.9925 177.1675 -179.7807 0.444 0.0834 -179.692 0.188 -179.8675 179.8971 -0.1583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9716 LenP2D= 31567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.14D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00454 0.00792 0.00854 0.01109 0.01307 0.01338 0.01510 0.01582 0.01700 0.01723 0.01874 0.01913 0.02048 0.02166 0.02337 0.02388 0.02902 0.03132 0.03765 0.04053 0.04593 0.04912 0.05351 0.05507 0.05711 0.05897 0.06024 0.06341 0.06550 0.07781 0.08259 0.08699 0.10121 0.10506 0.10662 0.11436 0.12736 0.13951 0.14960 0.15919 0.15994 0.16001 0.16030 0.16152 0.16591 0.17201 0.17563 0.18974 0.20733 0.23091 0.23254 0.24511 0.24614 0.25038 0.25111 0.25168 0.25843 0.26666 0.27710 0.29366 0.30027 0.31337 0.31403 0.32236 0.32403 0.32511 0.32698 0.33119 0.33253 0.33322 0.33491 0.34157 0.34277 0.34336 0.36437 0.37177 0.37735 0.38214 0.39963 0.41071 0.41514 0.43353 0.44619 0.44814 0.45081 0.46380 0.48619 0.50816 0.51195 0.51551 0.53372 0.55638 0.56284 0.58511 0.67849 RFO step: Lambda=-1.01676043D-07. 1 2 0.00105549 0.00000072 0.00000128 0.00000118 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 R35 R36 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 A60 A61 A62 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 D86 D87 D88 D89 D90 2.79403 2.83415 2.75872 1.87160 2.76855 1.86958 2.73148 1.93061 2.58419 2.80599 2.62159 2.61481 1.92953 2.59957 2.62428 2.54220 2.54386 2.61732 2.92971 2.91488 2.09474 2.84174 2.09736 2.93128 2.09757 2.92533 2.08489 2.67996 2.08957 2.10415 2.74487 2.71450 2.06608 2.08292 2.08300 2.07618 1.89999 1.89363 1.91941 1.86285 2.03956 2.02673 2.06062 2.19544 1.77631 2.00280 2.07026 1.87723 2.00893 1.93185 1.79696 1.95930 1.88701 1.86291 1.93061 1.88525 2.00965 1.86172 1.90880 1.86741 2.03270 1.94062 1.79038 1.90175 1.92071 1.78836 1.93986 1.82189 1.99882 1.98984 1.91322 2.12154 1.82309 2.33846 1.93796 1.87321 1.95155 1.90434 1.92187 1.87256 2.30869 2.13949 1.83499 1.96363 2.28519 2.03437 2.11096 2.07272 2.09951 2.21984 2.04420 2.01915 1.92367 1.92372 1.81527 1.90551 1.94729 1.94715 -0.08739 2.11098 -2.08368 0.48762 -1.65514 2.56696 -3.12798 1.16418 -0.98179 3.03037 -1.26332 0.95561 1.31706 -2.88617 -0.83711 0.00288 -3.13883 1.04656 -1.05793 3.13598 0.00570 3.11898 -3.13126 -0.00258 0.04113 -3.11337 -0.00655 3.13348 -3.13700 -0.00141 -0.01059 3.13045 -3.14150 0.00021 0.01151 -3.12953 -2.48026 1.65298 -0.46809 -0.35156 -2.50150 1.66061 1.67369 -0.47626 -2.59733 -1.45815 2.67705 0.64162 2.78788 0.63989 -1.39554 0.71156 -1.43643 2.81133 2.77132 -0.35290 -1.39835 1.76061 0.69702 -2.42720 -2.72677 -0.62434 1.59902 -0.69410 1.40833 -2.65149 1.32769 -2.85306 -0.62969 -0.88807 -2.94926 1.28302 -2.90430 1.31770 -0.73321 1.11694 -0.94425 -2.99515 3.13473 -0.00163 -0.02215 3.12468 -3.13160 0.01132 0.00540 -3.13487 -0.00875 3.13273 3.13123 -0.01047 -0.00001 -0.00003 0.00005 0.00001 0.00009 0.00002 -0.00001 -0.00006 -0.00001 0.00001 0.00006 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00000 0.00005 -0.00010 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00002 0.00007 -0.00004 0.00005 -0.00002 -0.00008 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00007 -0.00006 -0.00001 -0.00007 -0.00008 0.00007 0.00001 0.00005 -0.00002 -0.00001 -0.00002 0.00008 -0.00006 0.00012 -0.00007 -0.00004 0.00005 0.00016 -0.00010 -0.00017 0.00009 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00006 -0.00003 0.00003 -0.00002 0.00012 0.00004 -0.00014 -0.00017 0.00005 0.00011 -0.00009 0.00004 -0.00009 0.00012 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00103 -0.00111 -0.00111 0.00064 0.00050 0.00066 0.00014 -0.00004 0.00001 0.00005 0.00013 0.00006 -0.00022 -0.00010 -0.00009 -0.00005 0.00001 0.00008 0.00007 0.00007 -0.00017 -0.00001 0.00042 0.00010 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-0.00085 0.00090 0.00100 0.00099 0.00160 0.00161 0.00162 0.00070 0.00055 0.00068 -0.00017 -0.00025 -0.00018 -0.00018 0.00033 -0.00023 -0.00022 -0.00022 -0.00026 -0.00052 0.00042 -0.00030 0.00070 -0.00002 0.00072 0.00032 0.00106 0.00012 -0.00058 0.00085 0.00010 -0.00041 0.00075 -0.00067 0.00027 0.00020 0.00028 0.00031 0.00024 0.00033 0.00027 0.00021 0.00029 0.00021 0.00027 0.00017 0.00016 0.00022 0.00012 0.00018 0.00024 0.00014 0.00074 0.00171 0.00069 0.00166 0.00067 0.00163 -0.00065 -0.00082 -0.00084 -0.00070 -0.00086 -0.00089 -0.00069 -0.00085 -0.00088 -0.00115 -0.00097 -0.00120 -0.00097 -0.00079 -0.00101 -0.00100 -0.00082 -0.00104 -0.00013 0.00069 -0.00098 -0.00016 -0.00021 0.00014 -0.00093 -0.00059 -0.00006 0.00044 -0.00048 0.00002 2.79399 2.83398 2.75895 1.87162 2.76893 1.86963 2.73157 1.93043 2.58421 2.80601 2.62178 2.61476 1.92956 2.59963 2.62431 2.54224 2.54387 2.61729 2.92972 2.91473 2.09473 2.84185 2.09732 2.93113 2.09753 2.92524 2.08490 2.67999 2.08952 2.10415 2.74481 2.71452 2.06606 2.08292 2.08300 2.07619 1.89983 1.89358 1.91915 1.86288 2.03961 2.02660 2.06069 2.19550 1.77638 2.00277 2.07026 1.87729 2.00897 1.93181 1.79692 1.95930 1.88699 1.86288 1.93078 1.88524 2.00946 1.86181 1.90878 1.86745 2.03269 1.94055 1.79024 1.90177 1.92086 1.78826 1.93978 1.82209 1.99883 1.98989 1.91316 2.12134 1.82317 2.33857 1.93779 1.87311 1.95156 1.90441 1.92198 1.87267 2.30862 2.13952 1.83503 1.96357 2.28525 2.03436 2.11093 2.07275 2.09950 2.21984 2.04423 2.01912 1.92369 1.92371 1.81531 1.90549 1.94728 1.94713 -0.08815 2.11007 -2.08453 0.48853 -1.65415 2.56795 -3.12638 1.16579 -0.98016 3.03107 -1.26277 0.95629 1.31690 -2.88641 -0.83729 0.00270 -3.13850 1.04632 -1.05815 3.13576 0.00544 3.11846 -3.13085 -0.00288 0.04183 -3.11339 -0.00583 3.13379 -3.13594 -0.00129 -0.01117 3.13130 -3.14140 -0.00020 0.01226 -3.13020 -2.48000 1.65318 -0.46781 -0.35125 -2.50126 1.66094 1.67396 -0.47605 -2.59704 -1.45794 2.67732 0.64179 2.78804 0.64011 -1.39542 0.71174 -1.43619 2.81147 2.77206 -0.35119 -1.39766 1.76227 0.69768 -2.42557 -2.72743 -0.62516 1.59818 -0.69480 1.40747 -2.65238 1.32701 -2.85391 -0.63057 -0.88922 -2.95023 1.28182 -2.90527 1.31691 -0.73422 1.11594 -0.94506 -2.99619 3.13460 -0.00093 -0.02313 3.12452 -3.13180 0.01145 0.00447 -3.13546 -0.00881 3.13317 3.13075 -0.01046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000015 0.005662 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.522409e-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 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 19 20 20 20 11 13 10 27 12 28 15 30 18 20 7 14 29 17 16 19 18 19 11 12 21 14 22 13 23 15 24 16 25 26 17 18 31 32 33 34 1.4785 1.4998 1.4599 0.9904 1.4651 0.9893 1.4454 1.0216 1.3675 1.4849 1.3873 1.3837 1.0211 1.3756 1.3887 1.3453 1.3462 1.385 1.5503 1.5425 1.1085 1.5038 1.1099 1.5512 1.11 1.548 1.1033 1.4182 1.1058 1.1135 1.4525 1.4365 1.0933 1.1022 1.1023 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 11 10 12 15 18 7 7 14 6 16 18 2 2 2 11 11 12 1 1 1 10 10 14 3 3 3 10 10 13 1 1 1 12 12 15 6 6 11 4 4 4 13 13 25 8 8 14 7 7 16 5 5 9 8 8 9 5 5 5 32 32 33 1 2 3 4 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 27 28 30 20 14 29 29 17 19 19 11 12 21 12 21 21 10 14 22 14 22 22 10 13 23 13 23 23 12 15 24 15 24 24 11 16 16 13 25 26 25 26 26 14 17 17 16 18 18 9 17 17 9 31 31 32 33 34 33 34 34 108.8614 108.497 109.9743 106.7332 116.8581 116.1233 118.065 125.7893 101.7751 114.752 118.617 107.5576 115.103 110.687 102.9584 112.2594 108.1175 106.7369 110.6157 108.0167 115.1444 106.6684 109.3661 106.9945 116.4649 111.1891 102.581 108.9624 110.0487 102.4656 111.1458 104.3867 114.5238 114.0092 109.6193 121.5551 104.4556 133.9838 111.0369 107.3273 111.8158 109.1108 110.1151 107.2899 132.2783 122.584 105.1371 112.5076 130.9316 116.5608 120.9488 118.7582 120.293 127.1875 117.1237 115.6888 110.2182 110.221 104.0073 109.1775 111.5716 111.5632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 13 13 13 11 11 11 27 27 27 28 28 28 30 30 30 20 20 18 18 18 14 29 7 7 29 29 6 6 19 19 16 16 19 19 18 18 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 1 1 10 10 22 22 3 3 3 10 10 10 23 23 23 1 1 1 12 12 12 24 24 24 6 6 11 11 8 8 14 14 7 7 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 15 15 15 18 18 20 20 20 7 7 14 14 14 14 17 17 16 16 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 14 22 12 15 24 11 12 21 10 13 23 13 25 26 9 17 32 33 34 17 17 11 16 11 16 16 18 14 17 9 31 5 17 8 31 1 14 22 1 14 22 1 14 22 3 13 23 3 13 23 3 13 23 6 16 6 16 6 16 1 15 24 1 15 24 1 15 24 4 25 26 4 25 26 4 25 26 8 17 8 17 7 18 7 18 5 9 5 -5.0071 120.9501 -119.3861 27.9388 -94.8326 147.076 -179.22 66.7027 -56.2522 173.6274 -72.3828 54.7524 75.4623 -165.3652 -47.9627 0.1649 -179.8417 59.9633 -60.615 179.6784 0.3266 178.7042 -179.4083 -0.1479 2.3566 -178.383 -0.3755 179.535 -179.7368 -0.0806 -0.6067 179.3614 -179.9946 0.0121 0.6595 -179.309 -142.1086 94.7087 -26.8198 -20.1429 -143.3257 95.1459 95.8952 -27.2875 -148.816 -83.546 153.3835 36.7621 159.7336 36.663 -79.9583 40.7694 -82.3012 161.0775 158.7849 -20.2197 -80.1198 100.8756 39.936 -139.0685 -156.2326 -35.7722 91.6174 -39.7691 80.6913 -151.9191 76.0713 -163.4683 -36.0787 -50.8827 -168.98 73.5117 -166.4042 75.4985 -42.0098 63.996 -54.1013 -171.6096 179.6068 -0.0931 -1.2692 179.0309 -179.4272 0.6484 0.3093 -179.6151 -0.5011 179.4923 179.4065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.14149999999984 AuxInfo=1/0/N:20,15,19,13,16,14,17,12,10,11,18,8,9,6,7,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,12.2,13.2,15.2/rA:34OOOOONN2N2N2CCCCC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;s2;s1s10;s3s10;s1s12;s6s11;s4s13;s8s14;s7s16;s5s9s17;s8s9;s5;s10;s11;s12;s13;s15;s15;s2;s3;s6;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.396707 0.000000 3.579103 3.273763 0.000000 2.962186 5.823020 4.137380 0.000000 6.709774 7.724941 8.365921 7.206330 0.000000 3.734568 3.576515 5.257800 5.731529 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1.06964 1.18886 0.33855 0.25282 0.37184 1.13229 0.85951 0.94240 0.90570 1.21772 1.05637 1.18909 0.41976 0.31066 0.40890 1.13229 0.85951 0.94150 0.91200 1.16947 1.24408 1.05041 0.36681 0.43411 0.32708 1.13228 0.85955 0.94038 0.89939 1.19021 1.11085 1.16054 0.39663 0.39301 0.36439 1.13232 0.85932 0.95108 0.88108 0.99270 1.19759 1.25344 0.14116 0.37283 0.43600 1.15925 0.83098 0.84111 0.74475 0.95053 1.02622 1.10340 0.11343 0.22319 0.39767 1.15993 0.83010 0.90187 0.80288 0.88946 1.04480 0.91922 0.01830 0.16198 0.26117 1.15969 0.83034 0.88148 0.74349 1.10122 0.95484 0.88771 0.18132 -0.00798 0.29362 1.15970 0.83039 0.87984 0.74085 1.05564 0.99431 0.89604 0.16037 0.04499 0.30761 1.17443 0.81397 0.74837 0.57693 0.87302 0.74880 0.93621 0.05837 0.04024 0.20514 1.17435 0.81393 0.73738 0.62633 0.87726 0.80197 0.90881 0.04555 0.07192 0.12879 1.17441 0.81401 0.74255 0.59767 0.92282 0.90057 0.74175 0.20584 0.12954 -0.01046 1.17446 0.81394 0.75080 0.54443 0.80881 0.89264 0.85384 0.07252 0.05221 0.15312 1.17432 0.81395 0.75793 0.34162 0.91268 0.82503 0.84415 -0.14208 -0.06200 0.18009 1.17437 0.81419 0.74659 0.58664 0.94066 0.79582 0.86916 0.18843 0.10759 0.09888 1.17426 0.81390 0.75159 0.44358 0.89987 0.87992 0.83859 0.05409 0.01628 0.23238 1.17424 0.81391 0.75718 0.39262 0.91768 0.85210 0.85522 0.00680 0.10709 0.23228 1.17440 0.81396 0.78465 0.25314 0.83648 0.90815 0.79169 0.04384 0.07836 0.16891 1.17447 0.81419 0.78159 0.47978 0.82841 0.96224 0.76253 0.20156 0.16873 0.20659 1.17435 0.81426 0.75583 0.67080 0.76421 0.89486 0.98176 0.11008 0.13846 0.19800 0.51037 0.21922 0.50329 0.23241 0.51372 0.22914 0.51180 0.23673 0.51534 0.28378 0.51497 0.26710 0.48889 0.15533 0.49127 0.15642 0.48820 0.15568 0.47050 0.15251 0.51077 0.24287 0.51257 0.24291 0.51261 0.24307 0.51484 0.24980 1.9453 2.8758 -1.5950 3.8208 -87.6982 -121.5870 -118.7271 13.5134 -5.0210 0.5442 21.6392 -12.2496 -9.3897 13.5134 -5.0210 0.5442 7.6118 74.4226 0.6479 -5.9738 -11.3257 -41.1949 -14.7622 3.5553 -5.3170 -5.9946 -4248.9355 -1751.7861 -441.0950 -84.6443 -73.3043 -32.9553 -35.0226 -26.8103 33.3030 -1298.4467 -981.4073 -337.3674 26.8739 -76.0745 -72.8414 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 0 268.14149999999984 AuxInfo=1/0/N:20,15,19,13,16,14,17,12,10,11,18,8,9,6,7,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,12.2,13.2,15.2/rA:34OOOOONN2N2N2CCCCC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;s2;s1s10;s3s10;s1s12;s6s11;s4s13;s8s14;s7s16;s5s9s17;s8s9;s5;s10;s11;s12;s13;s15;s15;s2;s3;s6;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.590543 0.000000 3.710770 3.162669 0.000000 2.862986 5.703065 4.399251 0.000000 6.742754 7.607165 8.935464 6.907751 0.000000 3.728514 3.542832 5.689351 5.475924 4.289234 0.000000 4.770376 4.839234 6.807809 6.028261 2.999892 1.387287 0.000000 3.161855 5.484105 5.652720 2.740025 4.212528 3.589241 3.659882 0.000000 5.510564 7.288139 7.834103 4.931076 2.361264 4.495115 3.734671 2.445495 0.000000 2.431017 1.459851 2.417985 4.250588 7.020401 3.335372 4.561949 4.279708 6.302884 0.000000 1.478540 2.429032 3.686731 3.900741 6.187500 2.520681 3.757960 3.397234 5.439485 1.550336 0.000000 2.379021 2.533984 1.465054 3.854967 8.187962 4.718133 5.926676 4.825478 7.114458 1.542487 2.419775 0.000000 1.499767 3.723782 2.564763 2.468211 7.694044 4.781302 5.825586 3.848919 6.273179 2.414067 2.422623 1.551166 0.000000 2.452176 3.319129 4.774626 4.125883 4.690933 1.383700 2.351509 2.567009 4.157570 2.578007 1.503787 3.717842 3.502038 0.000000 2.514100 4.598476 2.968073 1.445435 7.293053 5.150900 5.925882 3.327207 5.616895 3.156469 3.288572 2.606882 1.548016 3.841603 0.000000 3.059677 4.616821 5.528709 3.722164 3.710643 2.214850 2.352019 1.388710 2.768386 3.668421 2.689726 4.603984 4.007392 1.418175 3.864840 0.000000 4.415299 5.332796 6.692155 5.089076 2.413210 2.143790 1.375636 2.492173 2.413772 4.673257 3.774430 5.832354 5.409634 2.279662 5.243015 1.452522 0.000000 5.483935 6.705478 7.771565 5.546884 1.367496 3.567758 2.558318 2.845043 1.346151 5.945155 5.071995 6.996426 6.395575 3.622107 5.968036 2.457465 1.436451 0.000000 4.486353 6.713541 6.848267 3.576447 3.614517 4.438000 4.095534 1.345276 1.385026 5.549008 4.702121 6.124483 5.117982 3.688119 4.389064 2.302754 2.734200 2.348699 0.000000 7.889463 9.001069 10.088276 7.644215 1.484864 5.745179 4.481050 5.061328 2.735920 8.319680 7.492057 9.397078 8.773897 6.021715 8.204532 4.885863 3.758542 2.430965 4.120732 0.000000 3.016041 2.122082 2.489620 4.107744 6.605334 3.399266 4.403335 4.022384 5.869148 1.108489 2.221316 2.161345 2.815219 2.689088 2.985160 3.481532 4.397889 5.551814 5.169540 7.841224 0.000000 2.105467 2.399615 4.271500 4.850656 6.691968 2.707813 4.038654 4.286742 6.187304 2.149989 1.109873 2.929360 3.149434 2.144782 4.268519 3.451480 4.326632 5.686900 5.552100 8.054913 3.047426 0.000000 2.753828 2.643697 2.134014 4.657645 8.911188 5.166570 6.472374 5.619035 7.927921 2.173488 2.810301 1.109987 2.195155 4.275309 3.537385 5.313978 6.510119 7.745998 6.951499 10.170441 3.058956 2.906410 0.000000 2.070933 4.546125 3.138258 2.758847 8.543529 5.695044 6.746276 4.554698 6.998822 3.378827 3.268149 2.239638 1.103275 4.407577 2.181852 4.861616 6.290939 7.221408 5.767274 9.573300 3.886064 3.778124 2.464051 0.000000 3.453255 5.203240 2.878025 2.064949 8.271864 6.179513 6.967677 4.336971 6.530264 3.842886 4.243519 2.977765 2.177124 4.902581 1.105754 4.941025 6.289722 6.957967 5.283289 9.122278 3.628164 5.166377 3.846151 2.469593 0.000000 2.886218 4.216824 2.909483 2.127276 6.676440 4.621351 5.310530 3.103889 5.184579 2.813378 3.163179 2.742553 2.195842 3.446495 1.113466 3.442211 4.679030 5.415605 4.114095 7.620523 2.280109 4.236567 3.818156 3.101518 1.787275 0.000000 4.331554 0.990406 2.925594 6.157273 8.259547 4.352488 5.568846 6.154036 7.938152 2.007355 3.296779 2.773603 4.167514 4.149639 4.913854 5.357977 6.054385 7.381024 7.354237 9.628563 2.359114 3.367278 2.907706 4.970179 5.346130 4.466968 0.000000 4.189525 3.991568 0.989339 4.654438 9.786682 6.579660 7.713206 6.290770 8.549416 3.293433 4.419700 2.028651 2.869274 5.594938 3.288642 6.303207 7.537998 8.581022 7.476175 10.902372 3.454396 4.939000 2.384011 3.106637 2.914690 3.488178 3.731378 0.000000 4.179865 3.174490 5.795650 6.232130 5.073512 1.021066 2.073644 4.562249 5.494862 3.401979 2.804959 4.844625 5.182912 2.147018 5.744490 3.208951 3.109196 4.501834 5.455775 6.553830 3.616578 2.662799 5.134717 6.072937 6.720363 5.223178 3.970381 6.692222 0.000000 2.622685 5.522339 4.801650 1.021634 5.941884 4.712220 5.145907 1.743800 3.999245 4.113862 3.488432 4.071799 2.757421 3.402960 1.995834 2.802323 4.142109 4.575936 2.659482 6.706912 3.961697 4.441845 4.871087 3.235668 2.889689 2.303986 6.088168 5.219713 5.546668 0.000000 4.996178 7.504133 7.240264 3.469114 4.462872 5.482715 5.188656 2.084767 2.103920 6.239411 5.457284 6.601275 5.440638 4.620795 4.528915 3.297427 3.826782 3.311209 1.093322 4.686711 5.844289 6.344001 7.447085 5.954279 5.276334 4.404456 8.103257 7.763749 6.493681 2.731791 0.000000 7.909683 9.416487 10.407126 7.579978 2.133307 6.123427 4.943544 5.050321 2.705335 8.652661 7.682377 9.625738 8.853186 6.262152 8.307193 5.053173 4.088822 2.731887 4.009503 1.102235 8.261073 8.220084 10.361129 9.555912 9.234659 7.856362 10.107012 11.169551 6.977659 6.630851 4.436456 0.000000 8.043110 9.148705 9.950203 7.458355 2.133371 6.130079 4.943401 5.062424 2.712069 8.381492 7.700924 9.396784 8.761555 6.273732 8.015173 5.064416 4.093578 2.736506 4.017258 1.102275 7.781954 8.384897 10.254497 9.580215 8.848421 7.379021 9.697443 10.745110 6.977575 6.594640 4.439580 1.796707 0.000000 8.753724 9.595814 10.898969 8.678179 2.049787 6.269178 4.921177 6.052705 3.802488 9.042958 8.237138 10.210008 9.681419 6.740338 9.171459 5.727077 4.462965 3.291799 5.185671 1.098668 8.570051 8.722030 10.954888 10.509771 10.101144 8.542028 10.210916 11.748303 6.971249 7.732427 5.783437 1.820018 1.819962 0.000000 0.6756357 0.2058803 0.1696430 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9673 LenP2D= 31442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.13D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1021.10446615090 -1021.08759022991 0.016875920985 -1021.13135292944 -0.043762699525 -1021.20084457796 -0.069491648522 -1021.30696618326 -0.106121605303 -1021.35366466467 -0.046698481406 -1021.36150773042 -0.007843065749 -1021.36201181457 -0.000504084147 -1021.36219182566 -0.000180011098 -1021.36220783682 -0.000016011160 -1021.36221060845 -0.000002771625 -1021.36209628256 0.000114325886 -1021.36209628188 0.000000000685 -1021.36209689960 -0.000000617722 -1021.36209692144 -0.000000021844 -1021.36209698078 -0.000000059341 -1021.36209698326 -0.000000002471 -1021.36209698367 -0.000000000411 -1021.36209698372 -0.000000000049 -1021.36209698370 0.000000000016 -1021.36209698 20 1.017508968659e+03 -5.666411735367e+03 1.989814286264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.65334219e-01 1.13143766e+00 -6.27540276e-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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006081897 -0.009854353 0.018824361 0.004069924 0.026585199 0.005789078 0.005850037 0.001266430 -0.025149806 -0.009353791 -0.019951577 0.014625089 -0.003456889 0.007578510 -0.001711451 0.025504565 -0.027108304 0.009120660 -0.042490216 0.007586198 -0.011174155 0.014558566 -0.004465353 0.004655275 0.004653855 -0.004250052 0.001830966 0.004136018 -0.002746145 0.010005732 -0.001297446 0.006328745 0.004119121 -0.007548245 -0.003283816 0.004824565 0.010197544 -0.001468313 -0.001317049 -0.001514075 0.011564893 0.001921717 0.008740628 -0.001469622 -0.003902572 -0.017723038 0.001812482 -0.004166854 0.019521229 -0.004641021 0.005113571 0.015549523 0.007160851 0.002633081 -0.012873333 -0.000543700 -0.003289881 -0.004940155 0.007104089 -0.001969139 0.000875453 -0.008531759 0.002924339 -0.001137909 0.003087048 -0.013158162 -0.005294369 0.002668349 0.006258217 0.000666144 -0.002785211 -0.010389629 -0.000414116 0.004699248 -0.001035046 0.001700053 0.005142588 -0.003490228 0.003239172 0.002573736 -0.004400779 0.005487201 -0.004297516 -0.002373777 -0.000304337 0.003784883 -0.000123597 -0.001405654 0.002585479 -0.003450315 0.001489765 0.006465846 -0.000513049 -0.002569315 -0.004118181 0.002563982 -0.001368582 -0.004729515 -0.002494810 -0.006466310 -0.003750137 -0.001099455 0.042490216 0.009488107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.38494817890 -1021.38496332869 -0.000015149790 -1021.38496287871 0.000000449980 -1021.38496350359 -0.000000624874 -1021.38496354616 -0.000000042576 -1021.38496356310 -0.000000016938 -1021.38496356399 -0.000000000887 -1021.38496356406 -0.000000000066 -1021.38496356404 0.000000000018 -1021.38496356 9 1.016963540554e+03 -5.649232779571e+03 1.981478637831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 V V V V V V V V V V V V V V V V V V V -18.820947 -18.788762 -18.788510 -18.776991 -18.712077 -14.104245 -14.050520 -14.024914 -14.016208 -10.025700 -9.984525 -9.978817 -9.977871 -9.974247 -9.973707 -9.963880 -9.958042 -9.955864 -9.955078 -9.930308 -1.008221 -0.990896 -0.970845 -0.949687 -0.946861 -0.913226 -0.885303 -0.828416 -0.790325 -0.747338 -0.722189 -0.695382 -0.681752 -0.633307 -0.616582 -0.602422 -0.568535 -0.554112 -0.543732 -0.520101 -0.501131 -0.495537 -0.479974 -0.469114 -0.458510 -0.444291 -0.441129 -0.425522 -0.421647 -0.413604 -0.410953 -0.399062 -0.393712 -0.381969 -0.375079 -0.367479 -0.361022 -0.340458 -0.330816 -0.321192 -0.314521 -0.312183 -0.292115 -0.284352 -0.273998 -0.261269 -0.257044 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0.990973 1.002476 1.008861 1.026570 1.048074 1.050591 1.068603 1.074623 1.079119 1.099754 1.105690 1.127030 1.130312 1.165125 1.181655 1.193044 1.206221 1.261315 1.285670 1.329330 1.371597 1.399713 1.410474 1.433210 1.484370 1.533813 1.674206 1.728703 1.756244 1.761227 1.784363 22.323103 22.452694 22.472438 22.496309 22.514436 22.549165 22.603251 22.607622 22.634857 22.661896 22.728347 31.418574 31.497701 31.524728 31.532958 41.480480 41.509894 41.526303 41.555214 41.580926 29.115758 29.118279 29.118178 29.117324 29.118018 22.044672 22.048372 22.045639 22.045427 15.955222 15.957380 15.957839 15.955701 15.958088 15.953745 15.952478 15.950535 15.958267 15.958044 15.959079 2.446388 1.969042 2.329295 2.620037 2.492329 1.913890 2.517219 2.169292 1.974226 1.848636 1.886414 1.777860 1.707864 1.712989 1.639979 1.750186 1.753091 1.769276 1.592579 1.366264 1.740173 1.675299 1.667091 1.705576 1.561196 1.467832 1.242596 1.590827 1.427939 1.413980 1.484807 1.540741 1.443561 1.475139 1.408762 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2.845093 2.814162 2.849207 3.037382 2.821481 2.819667 2.812419 2.773235 2.769156 2.781953 2.784398 2.878653 2.738661 2.826714 2.920471 2.515884 2.804055 2.782299 2.614149 2.892560 2.843978 2.780608 2.751682 2.875645 2.865080 2.918953 2.862504 2.833898 2.891739 3.297157 3.184167 3.362512 3.771580 3.522097 3.826595 3.899396 3.805076 4.608459 5.061704 5.092117 5.322379 5.256326 57.413660 57.410558 57.409032 57.402349 57.399298 57.408580 57.402081 57.383699 57.377450 57.398471 57.387543 80.088200 80.062831 80.061950 80.064770 105.850600 105.844944 105.842697 105.843762 105.845896 1.016963540554D+03 PT4567.600S 2018-04-22T15:08:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.238645 -0.442389 -0.437268 -0.447228 -0.217518 -0.390518 0.010280 -0.025732 -0.069741 -0.175501 -0.186285 -0.218702 -0.116756 0.354301 -0.322332 -0.104460 -0.109129 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41.48048 41.50989 41.52630 41.55521 41.58093 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82095 -18.78876 -18.78851 -18.77699 -18.71208 -14.10424 -14.05052 -14.02491 -14.01621 -10.02570 -9.98453 -9.97882 -9.97787 -9.97425 -9.97371 -9.96388 -9.95804 -9.95586 -9.95508 -9.93031 -1.00822 -0.99090 -0.97085 -0.94969 -0.94686 -0.91323 -0.88530 -0.82842 -0.79032 -0.74734 -0.72219 -0.69538 -0.68175 -0.63331 -0.61658 -0.60242 -0.56853 -0.55411 -0.54373 -0.52010 -0.50113 -0.49554 -0.47997 -0.46911 -0.45851 -0.44429 -0.44113 -0.42552 -0.42165 -0.41360 -0.41095 -0.39906 -0.39371 -0.38197 -0.37508 -0.36748 -0.36102 -0.34046 -0.33082 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85924 0.95182 0.93069 1.15860 1.05323 1.17527 0.34296 0.26564 0.38122 1.13234 0.85947 0.94412 0.91334 1.24806 1.01758 1.17735 0.45741 0.32012 0.38297 1.13234 0.85947 0.94387 0.92106 1.08040 1.28263 1.07731 0.29510 0.47384 0.38007 1.13231 0.85951 0.93983 0.91082 1.07489 1.13043 1.24295 0.28285 0.42656 0.46124 1.13237 0.85930 0.95239 0.89105 0.97727 1.18883 1.25812 0.14751 0.37388 0.44550 1.15929 0.83095 0.84149 0.75983 0.94090 1.02601 1.09798 0.13039 0.21686 0.40918 1.16011 0.82991 0.91407 0.83190 0.85350 1.03165 0.91724 0.02920 0.16360 0.27238 1.15969 0.83038 0.87536 0.77000 1.09377 0.95749 0.89430 0.23034 0.01662 0.30555 1.15968 0.83040 0.88018 0.73274 1.05975 0.99756 0.89543 0.14299 0.03719 0.32242 1.17443 0.81399 0.74344 0.56291 0.88506 0.72932 0.93834 0.06912 0.04885 0.20139 1.17436 0.81395 0.73447 0.63302 0.87035 0.81589 0.89175 0.05803 0.06420 0.11369 1.17443 0.81400 0.73943 0.59302 0.87410 0.90309 0.77485 0.14852 0.13309 0.04713 1.17450 0.81395 0.74918 0.55352 0.78755 0.88533 0.86019 0.09319 0.02600 0.14811 1.17433 0.81395 0.76054 0.33056 0.90971 0.82971 0.83857 -0.16248 -0.06392 0.18640 1.17439 0.81423 0.74031 0.59739 0.88016 0.83946 0.87292 0.16179 0.13806 0.11898 1.17427 0.81390 0.75402 0.42046 0.90102 0.87736 0.83989 0.01690 0.00470 0.23577 1.17424 0.81388 0.75994 0.38747 0.91982 0.85960 0.85182 -0.00444 0.08323 0.23466 1.17441 0.81395 0.78336 0.26996 0.83306 0.90525 0.78770 0.03522 0.07686 0.17658 1.17445 0.81417 0.78219 0.46757 0.83173 0.97170 0.75631 0.17309 0.17308 0.20058 1.17438 0.81428 0.75381 0.67803 0.77173 0.87783 0.97642 0.11735 0.13799 0.19949 0.51193 0.23229 0.50995 0.24608 0.51274 0.23584 0.51639 0.24368 0.51539 0.27394 0.51557 0.30525 0.48263 0.15441 0.48648 0.16100 0.48624 0.15724 0.44989 0.13963 0.51403 0.22696 0.50933 0.24460 0.50941 0.24530 0.51289 0.24918 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 O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.251132 -0.452758 -0.446085 -0.461398 -0.226217 -0.412873 -0.003573 -0.133473 -0.058347 -0.166852 -0.169730 -0.201655 -0.091534 0.382625 -0.337684 -0.038277 -0.080222 0.143657 -0.344871 -0.501308 0.255772 0.243967 0.251420 0.239935 0.210665 0.179178 0.362961 0.352519 0.356513 0.410485 0.259014 0.246070 0.245282 0.237925 0.00000 5.99889842e-01 1.12741593e+00 -5.91718522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5248 2.8656 -1.5040 3.5775 -83.9347 -124.7699 -118.8505 12.7927 -2.0602 2.4046 25.2503 -15.5849 -9.6654 12.7927 -2.0602 2.4046 15.8215 66.0952 -4.5717 -7.9332 -35.2012 -25.2579 -14.5447 13.4649 -6.0495 -2.2972 -4228.0888 -1733.2972 -401.8492 -115.2551 39.3631 -65.8771 -5.8762 20.5851 5.7040 -1322.7301 -1036.0672 -320.2840 5.8352 -50.0342 -38.1541 0 -1021.3849636 6.672E-9 2.725E-5 18.7730003,-11.5869747,-7.1860256,9.5110472,-1.5316968,1.7877733 C01 [X(C11H14N4O5)] 0.5998898 1.1274159 -0.5917185 @ 0.000023306 -0.000005825 -0.000019683 0.000028997 0.000035938 0.000007962 0.000035163 0.000012739 -0.000082705 -0.000049675 0.000030995 0.000018798 0.000017621 -0.000020596 0.000008136 0.000065179 0.000053091 0.000021712 -0.000016672 -0.000036832 0.000030120 0.000007268 -0.000008533 0.000037191 0.000000581 -0.000010687 0.000035010 0.000009215 -0.000051012 0.000010315 -0.000009764 0.000003888 0.000031822 -0.000067370 0.000008579 0.000073691 -0.000022825 0.000042067 0.000021529 -0.000016840 -0.000003804 -0.000073753 0.000002386 0.000002864 -0.000011879 -0.000031286 0.000018263 0.000056973 -0.000027789 -0.000010082 -0.000045518 0.000001776 0.000002788 -0.000035340 0.000017158 -0.000003006 -0.000072482 -0.000008446 0.000000140 0.000003596 0.000005598 -0.000012120 -0.000003422 -0.000001412 0.000001954 -0.000013784 -0.000005339 0.000002551 -0.000001532 0.000010531 -0.000012241 -0.000006049 -0.000005121 -0.000001046 0.000023069 -0.000009004 -0.000008733 0.000005044 -0.000017848 0.000008123 -0.000032486 0.000012592 -0.000022413 0.000012006 0.000017993 0.000007866 -0.000025963 0.000056515 -0.000019079 -0.000005872 -0.000013709 0.000005817 0.000033344 -0.000001324 -0.000001253 0.000001398 -0.000000670 -0.000004020 0.000001072 -0.000006786 -0.000006384 -0.000002322 268.14149999999984 AuxInfo=1/0/N:20,15,19,13,16,14,17,12,10,11,18,8,9,6,7,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,12.2,13.2,15.2/rA:34OOOOONN2N2N2CCCCC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;s2;s1s10;s3s10;s1s12;s6s11;s4s13;s8s14;s7s16;s5s9s17;s8s9;s5;s10;s11;s12;s13;s15;s15;s2;s3;s6;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000296458 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14149999999984 0 1 AuxInfo=1/0/N:20,15,19,13,16,14,17,12,10,11,18,8,9,6,7,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,12.2,13.2,15.2/rA:34OOOOONN2N2N2CCCCC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;s2;s1s10;s3s10;s1s12;s6s11;s4s13;s8s14;s7s16;s5s9s17;s8s9;s5;s10;s11;s12;s13;s15;s15;s2;s3;s6;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2476.inp" -scrdir="/scratch/" chk=000296458-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 000296458 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000282 0.000071 0.070949 0.018999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.333224e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1629.4055862412 228 536 228 74 74 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 34 34 34 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 0 268.14149999999984 AuxInfo=1/0/N:20,15,19,13,16,14,17,12,10,11,18,8,9,6,7,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,12.2,13.2,15.2/rA:34OOOOONN2N2N2CCCCC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;s2;s1s10;s3s10;s1s12;s6s11;s4s13;s8s14;s7s16;s5s9s17;s8s9;s5;s10;s11;s12;s13;s15;s15;s2;s3;s6;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.590544 0.000000 3.710770 3.162669 0.000000 2.862986 5.703066 4.399251 0.000000 6.742754 7.607165 8.935464 6.907752 0.000000 3.728514 3.542832 5.689351 5.475925 4.289235 0.000000 4.770376 4.839233 6.807809 6.028262 2.999892 1.387287 0.000000 3.161854 5.484105 5.652720 2.740025 4.212529 3.589242 3.659882 0.000000 5.510563 7.288138 7.834103 4.931076 2.361265 4.495116 3.734671 2.445495 0.000000 2.431017 1.459852 2.417985 4.250588 7.020401 3.335372 4.561949 4.279708 6.302884 0.000000 1.478539 2.429032 3.686731 3.900741 6.187501 2.520681 3.757960 3.397234 5.439485 1.550335 0.000000 2.379021 2.533984 1.465054 3.854966 8.187962 4.718133 5.926676 4.825478 7.114457 1.542487 2.419775 0.000000 1.499767 3.723783 2.564764 2.468211 7.694045 4.781302 5.825586 3.848920 6.273179 2.414067 2.422623 1.551166 0.000000 2.452176 3.319129 4.774626 4.125885 4.690933 1.383700 2.351509 2.567010 4.157570 2.578008 1.503787 3.717842 3.502039 0.000000 2.514100 4.598476 2.968073 1.445436 7.293053 5.150900 5.925882 3.327206 5.616894 3.156468 3.288572 2.606882 1.548016 3.841604 0.000000 3.059677 4.616822 5.528710 3.722165 3.710643 2.214851 2.352019 1.388710 2.768385 3.668421 2.689727 4.603984 4.007392 1.418176 3.864840 0.000000 4.415299 5.332795 6.692155 5.089076 2.413210 2.143790 1.375636 2.492173 2.413773 4.673256 3.774429 5.832353 5.409634 2.279661 5.243015 1.452521 0.000000 5.483935 6.705477 7.771565 5.546885 1.367497 3.567758 2.558318 2.845043 1.346151 5.945155 5.071995 6.996426 6.395575 3.622107 5.968035 2.457465 1.436452 0.000000 4.486352 6.713541 6.848267 3.576448 3.614518 4.438000 4.095533 1.345276 1.385026 5.549008 4.702121 6.124483 5.117983 3.688118 4.389064 2.302754 2.734199 2.348699 0.000000 7.889463 9.001068 10.088276 7.644216 1.484863 5.745180 4.481050 5.061328 2.735920 8.319680 7.492057 9.397077 8.773897 6.021715 8.204532 4.885862 3.758542 2.430965 4.120731 0.000000 3.016041 2.122081 2.489620 4.107745 6.605334 3.399266 4.403335 4.022384 5.869147 1.108489 2.221316 2.161345 2.815220 2.689089 2.985160 3.481533 4.397888 5.551814 5.169540 7.841224 0.000000 2.105468 2.399615 4.271500 4.850657 6.691968 2.707813 4.038653 4.286742 6.187304 2.149988 1.109873 2.929361 3.149435 2.144782 4.268519 3.451480 4.326631 5.686900 5.552100 8.054913 3.047426 0.000000 2.753828 2.643697 2.134015 4.657645 8.911188 5.166569 6.472373 5.619035 7.927920 2.173487 2.810300 1.109987 2.195154 4.275309 3.537384 5.313978 6.510118 7.745997 6.951499 10.170441 3.058956 2.906410 0.000000 2.070933 4.546125 3.138259 2.758847 8.543530 5.695044 6.746276 4.554698 6.998822 3.378826 3.268149 2.239638 1.103274 4.407577 2.181853 4.861616 6.290939 7.221408 5.767274 9.573300 3.886064 3.778124 2.464051 0.000000 3.453255 5.203241 2.878025 2.064948 8.271864 6.179513 6.967677 4.336971 6.530264 3.842886 4.243519 2.977765 2.177124 4.902582 1.105754 4.941025 6.289721 6.957967 5.283289 9.122277 3.628165 5.166377 3.846152 2.469595 0.000000 2.886218 4.216824 2.909483 2.127277 6.676440 4.621352 5.310531 3.103889 5.184578 2.813378 3.163179 2.742553 2.195842 3.446496 1.113465 3.442211 4.679030 5.415605 4.114095 7.620523 2.280110 4.236568 3.818156 3.101518 1.787275 0.000000 4.331554 0.990406 2.925594 6.157273 8.259547 4.352487 5.568846 6.154036 7.938151 2.007355 3.296779 2.773603 4.167514 4.149639 4.913854 5.357978 6.054384 7.381024 7.354236 9.628563 2.359114 3.367278 2.907706 4.970178 5.346130 4.466968 0.000000 4.189525 3.991568 0.989339 4.654437 9.786683 6.579660 7.713206 6.290770 8.549416 3.293433 4.419700 2.028651 2.869274 5.594939 3.288642 6.303208 7.537998 8.581022 7.476175 10.902372 3.454397 4.939001 2.384012 3.106637 2.914690 3.488178 3.731379 0.000000 4.179866 3.174490 5.795650 6.232131 5.073512 1.021065 2.073644 4.562250 5.494862 3.401979 2.804960 4.844625 5.182912 2.147018 5.744490 3.208952 3.109196 4.501835 5.455775 6.553830 3.616578 2.662799 5.134717 6.072937 6.720364 5.223179 3.970381 6.692223 0.000000 2.622685 5.522339 4.801650 1.021635 5.941884 4.712220 5.145907 1.743800 3.999245 4.113861 3.488432 4.071799 2.757421 3.402960 1.995835 2.802323 4.142109 4.575936 2.659481 6.706912 3.961697 4.441845 4.871087 3.235669 2.889689 2.303986 6.088167 5.219713 5.546668 0.000000 4.996178 7.504134 7.240264 3.469115 4.462873 5.482716 5.188656 2.084767 2.103919 6.239411 5.457284 6.601275 5.440638 4.620795 4.528915 3.297427 3.826782 3.311210 1.093322 4.686711 5.844289 6.344001 7.447085 5.954280 5.276333 4.404456 8.103257 7.763749 6.493682 2.731791 0.000000 7.909683 9.416487 10.407126 7.579979 2.133307 6.123428 4.943544 5.050321 2.705335 8.652661 7.682377 9.625738 8.853186 6.262152 8.307193 5.053173 4.088823 2.731887 4.009503 1.102235 8.261073 8.220084 10.361129 9.555912 9.234659 7.856362 10.107012 11.169552 6.977659 6.630851 4.436456 0.000000 8.043109 9.148705 9.950203 7.458356 2.133371 6.130080 4.943401 5.062424 2.712069 8.381491 7.700924 9.396783 8.761555 6.273731 8.015173 5.064415 4.093578 2.736506 4.017258 1.102275 7.781954 8.384897 10.254496 9.580215 8.848420 7.379021 9.697443 10.745110 6.977575 6.594639 4.439579 1.796707 0.000000 8.753724 9.595814 10.898969 8.678180 2.049787 6.269179 4.921178 6.052706 3.802489 9.042958 8.237139 10.210008 9.681419 6.740338 9.171459 5.727077 4.462966 3.291800 5.185671 1.098669 8.570052 8.722030 10.954888 10.509771 10.101144 8.542028 10.210916 11.748304 6.971249 7.732427 5.783437 1.820019 1.819962 0.000000 C11H14N4O5 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 0 268.14149999999984 AuxInfo=1/0/N:20,15,19,13,16,14,17,12,10,11,18,8,9,6,7,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,12.2,13.2,15.2/rA:34OOOOONN2N2N2CCCCC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;s2;s1s10;s3s10;s1s12;s6s11;s4s13;s8s14;s7s16;s5s9s17;s8s9;s5;s10;s11;s12;s13;s15;s15;s2;s3;s6;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6756355 0.2058803 0.1696430 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= 11026 NPrTT= 57078 LenC2= 9673 LenP2D= 31442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.13D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1021.13949930540 -1021.13077686859 0.008722436808 -1021.16655583798 -0.035778969387 -1019.82328367280 1.343272165182 -1021.34704294728 -1.523759274488 -1021.36885497836 -0.021812031072 -1021.38284900411 -0.013994025757 -1021.38473212637 -0.001883122253 -1021.38498238651 -0.000250260143 -1021.38505685435 -0.000074467845 -1021.38506190944 -0.000005055083 -1021.38499882804 0.000063081397 -1021.38499877168 0.000000056365 -1021.38499917075 -0.000000399077 -1021.38499928632 -0.000000115568 -1021.38499937086 -0.000000084537 -1021.38499937508 -0.000000004223 -1021.38499937525 -0.000000000172 -1021.38499937528 -0.000000000030 -1021.38499937529 -0.000000000004 -1021.38499938 20 1.016963380132e+03 -5.649232515440e+03 1.981478549691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789242. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.60D+02 1.20D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.75D+02 2.91D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 9.62D-01 1.20D-01. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 8.34D-04 2.16D-03. 86 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.87D-07 3.45D-05. 14 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.62D-11 2.58D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.82D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.359 -1.916 168.485 -7.604 1.731 98.298 397.568 8.140 357.693 -28.643 -0.823 170.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2742.800S 2018-04-22T15:20:35.000+02:00 -18.82095 -18.78877 -18.78850 -18.77699 -18.71208 -14.10424 -14.05052 -14.02490 -14.01620 -10.02570 -9.98453 -9.97882 -9.97786 -9.97426 -9.97371 -9.96389 -9.95805 -9.95587 -9.95508 -9.93030 -1.00822 -0.99089 -0.97084 -0.94969 -0.94686 -0.91322 -0.88530 -0.82842 -0.79033 -0.74734 -0.72219 -0.69538 -0.68175 -0.63331 -0.61658 -0.60242 -0.56854 -0.55411 -0.54373 -0.52011 -0.50113 -0.49554 -0.47997 -0.46912 -0.45852 -0.44429 -0.44113 -0.42552 -0.42165 -0.41361 -0.41095 -0.39906 -0.39371 -0.38197 -0.37508 -0.36748 -0.36102 -0.34046 -0.33081 -0.32119 -0.31452 -0.31218 -0.29211 -0.28435 -0.27400 -0.26127 -0.25704 -0.25220 -0.24725 -0.23981 -0.22926 -0.21582 -0.20985 -0.18340 -0.09967 -0.05035 -0.02838 -0.00463 0.02059 0.03193 0.04531 0.05603 0.08043 0.08205 0.08292 0.08959 0.09071 0.10099 0.10427 0.12356 0.12697 0.13128 0.14397 0.15093 0.15619 0.16118 0.16868 0.16948 0.17303 0.17491 0.18421 0.19944 0.20642 0.21392 0.21780 0.21985 0.22442 0.24069 0.24680 0.24908 0.25534 0.26002 0.27153 0.27987 0.28155 0.29113 0.29626 0.30504 0.31101 0.31821 0.32250 0.32758 0.33287 0.33877 0.36013 0.36793 0.37382 0.38091 0.38692 0.39231 0.39757 0.40617 0.40902 0.41448 0.42297 0.43322 0.44681 0.45525 0.47847 0.49139 0.49828 0.50775 0.51337 0.53443 0.53944 0.55159 0.56562 0.58264 0.58859 0.60925 0.61649 0.63678 0.64283 0.66343 0.67478 0.68190 0.69447 0.71948 0.74038 0.75006 0.76686 0.78122 0.79556 0.79829 0.81174 0.82144 0.84146 0.84931 0.85408 0.86809 0.88326 0.88807 0.91928 0.94159 0.95547 0.96985 0.97518 0.99095 1.00248 1.00887 1.02657 1.04808 1.05059 1.06859 1.07463 1.07913 1.09975 1.10567 1.12702 1.13031 1.16512 1.18166 1.19301 1.20621 1.26131 1.28565 1.32934 1.37159 1.39970 1.41047 1.43322 1.48437 1.53382 1.67419 1.72870 1.75624 1.76122 1.78435 22.32310 22.45269 22.47244 22.49631 22.51443 22.54916 22.60324 22.60762 22.63485 22.66189 22.72834 31.41858 31.49770 31.52473 31.53297 41.48048 41.50989 41.52630 41.55522 41.58092 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 O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.251103 -0.452791 -0.446017 -0.461420 -0.226218 -0.412828 -0.003570 -0.133424 -0.058275 -0.166694 -0.169945 -0.201831 -0.091625 0.382683 -0.337595 -0.038277 -0.080356 0.143623 -0.344858 -0.501302 0.255810 0.244021 0.251480 0.239947 0.210669 0.179155 0.362958 0.352527 0.356494 0.410481 0.258997 0.246071 0.245291 0.237924 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 18 19 20 O O O O O N N N N C C C C C C C C C C C -0.251103 -0.089833 -0.093490 -0.050939 -0.226218 -0.056334 -0.003570 -0.133424 -0.058275 0.089116 0.074076 0.049649 0.148321 0.382683 0.052228 -0.038277 -0.080356 0.143623 -0.085862 0.227983 0.00000 7.04080734e-01 -1.07883354e+00 5.66985563e-01 2.33359079e+02 -1.91561011e+00 1.68485424e+02 -7.60439328e+00 1.73149334e+00 9.82980921e+01 -6.0043 -4.6977 -0.0005 -0.0003 -0.0002 5.4319 34.6195 40.3929 79.9621 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 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 34.6046 40.3525 79.9489 92.0489 119.0977 129.5867 136.8159 166.4775 166.9141 182.2044 197.9230 203.9380 221.0813 284.5338 292.1314 297.8543 311.3295 325.2868 358.7363 383.5823 408.3775 421.9686 482.2524 493.9325 509.0515 547.7578 582.8921 618.5339 627.8966 641.9518 675.6107 692.5244 701.4112 728.9353 772.8103 783.1898 798.2010 860.0357 863.4731 903.5457 906.3938 933.9810 959.3728 982.4486 993.3453 1026.8034 1030.4822 1037.7886 1054.5427 1066.6551 1086.0991 1098.0020 1111.5150 1129.5824 1172.2965 1179.7653 1197.6537 1202.3042 1209.7385 1228.0628 1239.8789 1254.1794 1291.5493 1294.0545 1297.9702 1319.8902 1334.9115 1360.8957 1367.4350 1370.2476 1378.3986 1389.8657 1403.0418 1411.1261 1448.6146 1449.8612 1454.7284 1460.7518 1476.7638 1501.5042 1534.8785 1591.3625 2924.7649 2970.0572 2983.7699 2993.1446 3006.9394 3010.1120 3038.9693 3064.6763 3115.5014 3154.4391 3174.1839 3572.0599 3577.8548 3580.1072 6.1997 5.1199 5.3633 5.2663 4.3648 1.3290 3.9507 3.7080 3.5919 4.9974 4.2331 7.3663 5.1168 5.7160 3.7138 5.0000 1.3439 5.2882 2.6362 3.3302 1.7108 4.1348 3.7801 7.9186 6.4607 5.6016 4.3836 6.9979 10.8443 6.6947 6.1593 4.6182 6.7199 1.2065 4.0403 4.9002 8.2141 3.3645 1.4536 2.8240 6.0832 1.4281 3.3123 6.4917 3.5046 4.7332 5.0396 4.3187 3.2146 2.9388 5.0083 3.3045 1.2554 2.0499 2.5508 1.3413 2.9817 1.3990 1.1672 1.4393 2.0229 1.3324 3.5228 1.3084 1.2594 1.2671 2.2572 5.5655 1.3205 1.6932 1.6032 2.0861 1.4221 1.5521 2.1907 1.0514 1.0826 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