Gaussian 09 GINC-KIMIK2020 CBGUSER 000096781 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17599999999987 0 1 AuxInfo=1/0/N:6,7,8,9,16,17,14,15,10,11,19,18,13,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.3,15.1,19.1/rA:37O1NNNN1CCCCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s2s8;s2s9;s1s3s4;s4;s13;s13;s14;s15;s16s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28758.inp" -scrdir="/scratch/" chk=000096781.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096781 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 16 14 14 14 14 12 12 12 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 1 1 1 1 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 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 0 2 2 2 2 0 0 0 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 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 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 R37 R38 1 2 2 2 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 12 3 10 11 12 32 12 13 33 19 7 8 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 14 15 16 34 17 35 18 36 18 37 19 1.2292 1.3837 1.4615 1.4635 1.3932 1.0151 1.3983 1.4142 1.017 1.1617 1.5271 1.5261 1.0973 1.0972 1.5257 1.096 1.0973 1.5312 1.0982 1.0975 1.5318 1.0973 1.0975 1.097 1.0992 1.0982 1.0992 1.3854 1.3854 1.395 1.0865 1.3949 1.0798 1.3949 1.0875 1.3949 1.0876 1.4291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 3 3 10 2 2 12 12 12 13 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 2 2 2 8 8 28 2 2 2 9 9 30 1 1 3 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 12 32 32 13 33 33 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 3 4 4 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 19 19 110.8439 109.6011 114.9563 119.0605 118.9142 122.0251 127.9369 116.4695 115.5936 115.3008 109.393 108.5048 109.0713 108.1203 106.0452 112.1749 110.9881 107.495 111.2184 108.0524 106.6376 115.7633 109.1311 107.8987 109.4359 108.3284 105.813 114.7415 109.8684 108.5789 109.7747 107.5557 105.9188 110.5518 112.5062 109.7139 111.8569 105.9773 105.9066 117.0649 107.6099 110.6027 107.7422 107.1814 106.0862 123.6454 126.4521 109.9025 119.3237 119.3107 121.3655 119.3217 121.2658 119.4125 119.3208 125.1066 115.5726 119.9908 119.1417 120.8675 119.9927 119.2227 120.7845 120.0085 119.9881 120.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 5 5 19 19 18 18 37 37 -1 -2 179.994 estimate D2E/DX2|estimate D2E/DX2 180.0087 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 D91 D92 D93 D94 D95 D96 D97 10 10 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 32 32 13 13 33 33 12 12 33 33 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 15 15 4 4 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 32 12 32 8 28 29 8 28 29 9 30 31 9 30 31 1 4 1 4 1 3 1 3 14 15 14 15 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 19 17 19 16 19 16 19 120.0014 -59.8176 -112.059 68.122 -143.7209 90.4255 -27.1944 91.311 -34.5426 -152.1625 -168.1512 70.4349 -45.0259 -42.5363 -163.9502 80.589 0.0022 179.9943 179.8154 -0.1925 -0.0327 179.9754 -179.9943 0.0138 -179.9773 0.0643 -0.0154 -179.9738 -69.0014 56.0956 172.3563 54.335 179.4321 -64.3072 169.6005 -65.3025 50.9582 53.6485 -70.3034 175.169 -69.8581 166.19 51.6625 175.2542 51.3023 -63.2252 84.9027 -39.3348 -154.7475 -40.0675 -164.3051 80.2822 -156.7844 78.978 -36.4347 -73.5389 52.6786 167.6402 50.2542 176.4717 -68.5667 165.1708 -68.6117 46.3499 -38.7792 82.5656 -163.6412 85.508 -153.1472 -39.354 -159.6926 -38.3478 75.4454 -179.9619 0.0291 -0.0044 179.9867 179.9685 -0.0341 0.011 -179.9916 -0.0012 -179.9923 -179.9924 0.0165 -0.012 179.9854 179.9904 -0.0122 0.0001 -179.9536 179.991 0.0373 0.0066 179.9602 -179.9908 -0.0371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9391 LenP2D= 30163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.09D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00238 0.00460 0.00551 0.00643 0.00824 0.01227 0.01444 0.01490 0.01624 0.01994 0.02101 0.02139 0.02155 0.02157 0.02161 0.02179 0.02193 0.02224 0.02279 0.02308 0.02473 0.03770 0.03991 0.04564 0.04603 0.04773 0.05078 0.05230 0.05288 0.05725 0.05823 0.05967 0.06498 0.07108 0.07707 0.07810 0.08637 0.08708 0.08751 0.08873 0.09356 0.09662 0.10629 0.12345 0.12469 0.12859 0.14198 0.15362 0.15919 0.15983 0.16003 0.16009 0.16120 0.16904 0.19999 0.20943 0.22011 0.22629 0.22998 0.23194 0.23743 0.24298 0.25205 0.26196 0.26982 0.28371 0.28887 0.28996 0.29627 0.31105 0.33145 0.33824 0.33916 0.33947 0.33983 0.33985 0.34016 0.34052 0.34118 0.34313 0.34690 0.34871 0.35101 0.35177 0.35242 0.35766 0.36428 0.37319 0.38352 0.41105 0.42410 0.42641 0.43558 0.44881 0.44973 0.45834 0.46440 0.47214 0.47702 0.51030 0.54085 0.60097 0.88802 1.25635 RFO step: Lambda=-2.37473270D-08. 1 2 0.00139766 0.00000097 0.00000445 0.00000440 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 R37 R38 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 A63 A64 A65 A66 A67 A68 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 D91 D92 D93 D94 D95 D96 D97 2.39045 2.67172 2.83291 2.82100 2.64946 1.93465 2.67297 2.67094 1.93284 2.26224 2.91978 2.92338 2.09952 2.09459 2.92687 2.09653 2.09497 2.93031 2.08897 2.09537 2.91988 2.09452 2.09311 2.09834 2.08679 2.10250 2.09198 2.69287 2.69075 2.65080 2.07383 2.65546 2.06153 2.68944 2.06796 2.68867 2.06860 2.71558 2.00216 1.95733 2.09597 2.16050 2.01488 2.10696 2.23151 2.04265 2.00903 2.00373 1.90633 1.89240 1.89518 1.90509 1.85548 2.00840 1.90535 1.89572 1.89016 1.90049 1.85799 1.98342 1.94647 1.88940 1.90891 1.86686 1.86306 1.99797 1.93376 1.88717 1.91344 1.86876 1.85601 2.05332 1.88594 1.84456 1.89037 1.91569 1.86548 1.97954 1.94102 1.85167 1.90480 1.90803 1.87519 2.15141 2.16958 1.96217 2.04910 2.15231 2.08178 2.10774 2.09229 2.08316 2.08816 2.08130 2.11372 2.09796 2.09648 2.08875 2.11622 2.08481 2.08216 2.07451 2.10157 2.10710 3.14255 3.14118 1.26482 -1.92075 -1.20579 1.89182 -1.87775 2.25968 0.26769 0.53558 -1.61018 2.68102 -3.09477 1.03365 -1.00008 0.75805 -1.39670 2.85274 -0.06490 3.08348 3.12288 -0.01192 -0.02544 3.10928 3.11876 -0.02971 -3.12987 0.01230 0.00915 -3.13186 -0.96859 1.16035 -3.10362 1.16438 -2.98987 -0.97066 -3.10385 -0.97492 1.04430 1.24727 -0.92020 -2.96475 -0.89172 -3.05919 1.17945 -2.90753 1.20819 -0.83636 1.24728 -0.92729 -2.95483 -0.88983 -3.06440 1.19125 -2.90344 1.20517 -0.82236 -1.41830 0.72521 2.75600 0.76934 2.91285 -1.33954 2.78082 -1.35885 0.67195 -1.50550 0.66898 2.71535 0.67980 2.85427 -1.38254 2.68630 -1.42241 0.62396 -3.14137 0.00028 -0.00034 3.14132 -3.14125 0.00162 0.00093 -3.13939 -0.00041 3.14157 3.14112 -0.00009 -0.00080 3.14117 3.13950 -0.00172 0.00055 -3.14092 -3.14142 0.00029 0.00005 3.14153 3.14127 -0.00044 -0.00002 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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-0.00080 -0.00062 -0.00069 -0.00078 -0.00060 -0.00067 0.00069 0.00051 0.00054 0.00060 0.00042 0.00045 0.00063 0.00045 0.00048 -0.00036 -0.00034 -0.00037 -0.00053 -0.00050 -0.00054 -0.00041 -0.00039 -0.00042 0.00088 0.00075 0.00062 0.00102 0.00089 0.00076 0.00097 0.00084 0.00071 -0.00001 0.00000 -0.00005 -0.00004 0.00002 0.00005 0.00007 0.00009 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00006 -0.00004 0.00004 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00004 -0.00002 2.39039 2.67173 2.83275 2.82099 2.64951 1.93466 2.67299 2.67095 1.93284 2.26223 2.91978 2.92337 2.09952 2.09459 2.92690 2.09652 2.09498 2.93041 2.08896 2.09537 2.91988 2.09452 2.09310 2.09833 2.08677 2.10248 2.09200 2.69286 2.69075 2.65081 2.07382 2.65546 2.06152 2.68943 2.06796 2.68867 2.06860 2.71557 2.00229 1.95740 2.09622 2.16052 2.01484 2.10692 2.23148 2.04263 2.00907 2.00379 1.90629 1.89239 1.89515 1.90511 1.85547 2.00851 1.90537 1.89566 1.89014 1.90042 1.85800 1.98331 1.94643 1.88942 1.90886 1.86699 1.86313 1.99803 1.93377 1.88714 1.91353 1.86863 1.85599 2.05340 1.88595 1.84447 1.89032 1.91577 1.86543 1.97975 1.94092 1.85179 1.90459 1.90800 1.87520 2.15148 2.16958 1.96211 2.04911 2.15230 2.08178 2.10774 2.09229 2.08316 2.08817 2.08135 2.11367 2.09796 2.09647 2.08875 2.11621 2.08481 2.08216 2.07452 2.10159 2.10708 3.14245 3.14126 1.26613 -1.92085 -1.20517 1.89103 -1.87613 2.26130 0.26941 0.53786 -1.60789 2.68340 -3.09649 1.03213 -1.00164 0.75566 -1.39890 2.85051 -0.06539 3.08301 3.12388 -0.01090 -0.02618 3.10851 3.11859 -0.02990 -3.12944 0.01277 0.00902 -3.13195 -0.96875 1.16025 -3.10373 1.16419 -2.98999 -0.97078 -3.10407 -0.97507 1.04413 1.24643 -0.92086 -2.96547 -0.89252 -3.05981 1.17876 -2.90831 1.20759 -0.83703 1.24797 -0.92679 -2.95429 -0.88923 -3.06399 1.19170 -2.90280 1.20563 -0.82187 -1.41867 0.72487 2.75563 0.76881 2.91235 -1.34008 2.78041 -1.35924 0.67152 -1.50461 0.66972 2.71597 0.68082 2.85516 -1.38178 2.68728 -1.42157 0.62468 -3.14138 0.00028 -0.00038 3.14128 -3.14123 0.00167 0.00100 -3.13929 -0.00042 3.14157 3.14111 -0.00009 -0.00083 3.14116 3.13944 -0.00176 0.00059 -3.14091 -3.14139 0.00029 0.00003 3.14153 3.14123 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.005995 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229570e-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 R37 R38 1 2 2 2 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 12 3 10 11 12 32 12 13 33 19 7 8 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 14 15 16 34 17 35 18 36 18 37 19 1.265 1.4138 1.4991 1.4928 1.402 1.0238 1.4145 1.4134 1.0228 1.1971 1.5451 1.547 1.111 1.1084 1.5488 1.1094 1.1086 1.5507 1.1054 1.1088 1.5451 1.1084 1.1076 1.1104 1.1043 1.1126 1.107 1.425 1.4239 1.4027 1.0974 1.4052 1.0909 1.4232 1.0943 1.4228 1.0947 1.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 3 3 10 2 2 12 12 12 13 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 2 2 2 8 8 28 2 2 2 9 9 30 1 1 3 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 12 32 32 13 33 33 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 3 4 4 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 19 19 114.7152 112.1465 120.09 123.7876 115.444 120.72 127.8559 117.0351 115.1088 114.805 109.2247 108.4265 108.5857 109.1536 106.3113 115.0727 109.1683 108.6168 108.2984 108.8901 106.4548 113.6417 111.5243 108.2548 109.3724 106.963 106.7457 114.475 110.796 108.1268 109.6322 107.0722 106.3417 117.6468 108.0565 105.6857 108.3105 109.7608 106.884 113.4194 111.2125 106.0931 109.1368 109.3222 107.4403 123.2668 124.3078 112.4241 117.4046 123.3184 119.277 120.7645 119.8794 119.3561 119.643 119.2497 121.1072 120.2043 120.1192 119.6765 121.2503 119.4509 119.2988 118.8609 120.411 120.7281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 5 19 18 37 -1 180.0549 -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 D90 D91 D92 D93 D94 D95 D96 10 10 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 32 32 13 13 33 33 12 12 33 33 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 15 15 4 4 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 32 12 32 8 28 29 8 28 29 9 30 31 9 30 31 1 4 1 4 1 3 1 3 14 15 14 15 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 19 17 19 16 19 16 72.4687 -110.0509 -69.0869 108.3935 -107.5871 129.4699 15.3376 30.6862 -92.2568 153.6109 -177.3174 59.2241 -57.3006 43.4332 -80.0253 163.45 -3.7186 176.6704 178.9281 -0.6829 -1.4578 178.1484 178.6915 -1.7023 -179.3286 0.7046 0.5245 -179.4422 -55.496 66.4829 -177.8245 66.7139 -171.3071 -55.6146 -177.8375 -55.8585 59.834 71.4632 -52.7237 -169.8676 -51.0918 -175.2787 67.5774 -166.5891 69.2241 -47.9199 71.464 -53.13 -169.2991 -50.9833 -175.5772 68.2537 -166.3546 69.0514 -47.1176 -81.2628 41.5512 157.9074 44.0801 166.8941 -76.7498 159.3295 -77.8565 38.4997 -86.2586 38.3296 155.578 38.9496 163.5379 -79.2138 153.9138 -81.4979 35.7505 -179.9875 0.0161 -0.0193 179.9843 -179.9804 0.0926 0.0534 -179.8736 -0.0235 179.9985 179.9729 -0.0051 -0.0456 179.9759 179.88 -0.0985 0.0317 -179.9617 -179.9902 0.0164 0.003 179.9963 179.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 240.17599999999987 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5.436362 6.820781 5.234994 7.815879 6.479843 7.683850 8.947609 3.105751 2.599018 2.703633 3.857368 0.000000 3.878411 3.482455 4.240341 5.669782 11.080184 2.167321 3.528185 1.108824 4.188095 2.153437 4.128653 4.406143 6.515476 7.812464 6.410259 8.828477 7.617182 8.757341 10.005232 2.535205 2.413682 3.826068 4.325677 1.777023 0.000000 5.111198 2.654505 4.002725 6.247062 12.798895 2.834968 2.201445 3.387276 1.108371 2.968389 2.183283 5.015783 7.518046 8.649779 7.908361 9.930398 9.292532 10.235308 11.629779 2.704961 3.853237 3.099467 2.586991 3.929083 4.313129 0.000000 5.176745 3.416481 4.519850 6.432214 12.583415 3.529171 2.166377 4.187193 1.107624 4.111218 2.149220 5.243292 7.563226 8.714868 7.819839 9.908119 9.132044 10.111730 11.450937 3.828419 4.322464 2.534065 2.403887 4.313788 5.247860 1.773742 0.000000 4.357195 2.124200 3.227085 5.372456 11.856444 2.689484 3.420888 2.172415 3.116031 1.110396 3.099556 4.191592 6.613216 7.723447 7.028587 8.987317 8.397713 9.303168 10.691120 2.392627 3.669446 4.186074 4.164563 3.078282 2.589881 2.663193 4.177089 0.000000 3.186039 2.088517 2.419193 4.044665 10.250008 3.505914 4.317433 2.186740 4.096724 1.104281 3.426585 2.986668 5.154152 6.259542 5.542437 7.456964 6.865059 7.736297 9.099106 3.651201 4.296720 4.714249 5.283531 2.630209 2.351798 4.016808 5.152237 1.778952 0.000000 2.613694 2.160616 2.701393 4.112932 10.015719 3.409677 2.697721 3.079748 2.180012 3.049367 1.112596 2.872067 5.090643 6.349027 5.214846 7.462461 6.525102 7.554397 8.884634 4.176769 4.156115 2.406352 3.683096 2.623825 4.140180 3.083507 2.625313 3.796010 3.770627 0.000000 3.773843 2.090494 2.604317 4.357823 10.772473 4.337467 3.504076 4.129307 2.178278 3.459440 1.107026 3.400374 5.564562 6.578794 6.094613 7.834628 7.431871 8.225691 9.609089 4.740097 5.298433 3.640274 4.282364 4.039859 5.186154 2.643633 2.327968 3.861177 4.174500 1.789322 0.000000 3.257814 2.071397 1.023773 2.501405 9.375411 5.411587 5.395714 4.402103 4.388465 3.118493 3.067921 2.116672 3.910084 4.671278 4.898949 6.059776 6.233178 6.745733 8.179998 5.668475 6.385599 5.617886 6.376155 4.380398 5.052023 4.419071 5.028728 3.658992 2.967271 3.534107 2.954893 0.000000 3.247399 3.856404 2.444916 1.022816 7.346682 6.924586 6.925248 5.699058 6.101908 4.734031 4.598638 2.088563 2.066576 2.526167 3.375187 3.926304 4.512231 4.752421 6.163595 7.388895 7.742057 6.857158 7.982445 5.324217 6.214351 6.370563 6.656638 5.515207 4.303864 4.593678 4.440910 2.166327 0.000000 4.915689 6.129236 4.717353 2.639737 5.728046 9.060488 9.074611 7.758497 8.312090 6.917512 6.780433 4.052086 2.189317 1.097423 3.454002 2.163647 3.913271 3.440768 4.643501 9.587549 9.789563 8.877076 10.145233 7.254254 8.157643 8.641292 8.797399 7.730192 6.357275 6.615076 6.554083 4.416406 2.289593 0.000000 2.179885 5.007979 4.160148 2.742889 5.749125 6.486460 6.609925 5.256250 6.563093 5.337395 5.274341 2.764654 2.176123 3.443806 1.090914 3.929928 2.179148 3.457116 4.662604 7.359392 6.820097 6.050063 7.670775 4.321900 5.579900 7.265551 7.144672 6.440538 5.032703 4.519718 5.653826 4.822685 3.746521 4.351912 0.000000 6.428141 8.277517 6.901019 4.593798 3.552371 10.875514 10.921049 9.527455 10.346250 8.943639 8.813965 5.930776 3.449635 2.169283 3.933401 1.094316 3.443530 2.182928 2.707828 11.528005 11.450660 10.546533 12.004312 8.853516 9.821543 10.809359 10.805705 9.858419 8.337839 8.425393 8.662856 6.778353 4.613370 2.489888 5.024242 0.000000 4.686799 7.494976 6.540310 4.655449 3.555208 8.858084 8.990650 7.639565 9.013586 7.795999 7.726237 5.143423 3.436494 3.910501 2.164603 3.441351 1.094657 2.178743 2.707323 9.765722 9.055677 8.320203 10.013775 6.675873 7.823023 9.756872 9.520945 8.893810 7.386179 6.913492 8.013647 7.056617 5.486053 5.007917 2.507113 4.347214 0.000000 1.1665185 0.1270295 0.1215219 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9501 LenP2D= 30438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.61D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -836.964938281126 -836.822832748255 0.142105532871 -837.240512621715 -0.417679873459 -837.291244256291 -0.050731634577 -837.347168123870 -0.055923867579 -837.362269845674 -0.015101721805 -837.363590024074 -0.001320178400 -837.363688920226 -0.000098896152 -837.363713381830 -0.000024461604 -837.363847462400 -0.000134080569 -837.363846462552 0.000000999847 -837.363848125923 -0.000001663371 -837.363848162011 -0.000000036088 -837.363848217138 -0.000000055127 -837.363848219204 -0.000000002066 -837.363848219632 -0.000000000427 -837.363848219678 -0.000000000047 -837.363848219700 -0.000000000022 -837.363848220 18 8.344488107312e+02 -4.613041059214e+03 1.609618558036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92055270e+00 -2.22155232e+00 4.33760403e-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 36 37 8 7 7 7 7 6 6 6 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 1 1 1 1 -0.002193960 0.039581093 -0.008646931 0.008297702 -0.001787349 0.003221420 -0.010430204 0.007247257 -0.002431594 -0.014757429 -0.008962409 0.002038847 -0.073568844 0.021101490 -0.004001596 0.000733333 0.006039378 0.002474474 0.007930926 0.000493672 -0.000364273 0.005603115 0.001907671 0.004982207 -0.003024347 -0.000004331 -0.000269100 0.003874308 0.015327500 0.016225983 0.003609635 0.000893061 -0.021565244 0.003557444 -0.029628625 0.006528857 0.044851228 -0.000944700 -0.000137517 -0.016150063 -0.014967416 0.003283370 -0.018349030 0.032891613 -0.006906171 0.001019091 -0.018864903 0.004033346 0.008140985 0.008495407 -0.001860867 -0.022385552 0.006198654 -0.001111510 0.063850277 -0.019047873 0.003586923 0.006070826 -0.006009858 -0.000036582 0.003463190 0.006358202 0.002617951 -0.005860656 0.003511876 -0.001216816 0.005492356 0.002996798 -0.004100399 -0.006916728 0.000774697 -0.001974004 0.002635524 -0.000642591 0.008032998 0.005479338 -0.002638330 0.004053229 -0.001081708 -0.003204282 -0.006127029 0.009236352 -0.009229796 -0.000678924 -0.006909310 -0.001061821 -0.001043741 -0.005486102 0.002589573 -0.002340701 -0.002203657 -0.013460044 0.000240818 -0.001888997 -0.014429898 0.001139430 -0.000257913 -0.004950070 0.000962176 0.002440888 -0.005956435 0.001263430 0.012320616 -0.002694276 0.000528930 -0.004588080 -0.001628133 0.000375156 -0.002554550 0.003705199 -0.000776544 0.073568844 0.013772053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.386610998609 -837.386622462890 -0.000011464281 -837.386622381035 0.000000081855 -837.386622510804 -0.000000129769 -837.386622524221 -0.000000013417 -837.386622526656 -0.000000002436 -837.386622526708 -0.000000000051 -837.386622526735 -0.000000000028 -837.386622527 8 8.331466495458e+02 -4.609706330628e+03 1.608809192080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 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 V V V -18.749290 -14.061765 -14.060212 -14.028790 -14.010190 -10.046680 -9.980315 -9.949571 -9.943887 -9.934545 -9.930960 -9.930156 -9.922572 -9.922233 -9.917640 -9.896933 -9.890716 -9.888780 -9.884427 -0.983404 -0.909571 -0.886236 -0.832556 -0.799071 -0.773570 -0.721496 -0.702599 -0.699988 -0.696242 -0.631501 -0.602371 -0.597337 -0.587696 -0.559505 -0.527042 -0.518453 -0.509721 -0.503724 -0.495330 -0.464231 -0.438658 -0.427319 -0.412743 -0.409392 -0.402917 -0.397470 -0.385541 -0.378987 -0.373467 -0.365571 -0.363896 -0.361749 -0.341200 -0.334742 -0.330821 -0.320489 -0.317995 -0.299579 -0.296705 -0.290369 -0.279216 -0.276925 -0.273981 -0.272949 -0.249100 -0.235920 -0.231606 -0.208701 -0.179548 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2.727161 2.892107 3.003696 2.945102 2.968353 2.932581 3.053246 2.935898 3.004877 2.757978 2.956026 2.978894 2.920415 2.929131 3.043432 2.600427 2.761414 2.674845 2.686729 2.743711 2.697039 2.641283 2.707953 2.776636 2.806747 2.762544 2.894592 3.668938 2.984411 3.653280 3.172146 2.992224 3.359987 3.558061 3.883638 5.038144 57.411856 57.396486 57.418101 57.415095 57.406850 57.408312 57.401927 57.403112 57.388310 57.394126 57.378343 57.380847 57.398088 57.381118 80.082188 80.063067 80.075553 80.051412 105.845331 8.331466495458D+02 PT14381.200S 2017-06-29T01:44:33.000+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 35 36 37 O N N N N C C C 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 H H H H -0.230149 0.031730 -0.447208 -0.491469 -0.008913 -0.404896 -0.363148 -0.379510 -0.438524 -0.397003 -0.403501 0.309719 0.515537 -0.449721 -0.329657 -0.373114 -0.410753 0.425766 -0.273587 0.189148 0.210554 0.224246 0.193009 0.230688 0.187563 0.201632 0.221937 0.198301 0.226314 0.246189 0.182109 0.248060 0.282213 0.234527 0.320122 0.259784 0.262005 0.00000 -10.04668 -9.98031 -9.94957 -9.94389 -9.93455 -9.93096 -9.93016 -9.92257 -9.92223 -9.91764 -9.89693 -9.89072 -9.88878 -9.88443 -0.98340 -0.90957 -0.88624 -0.83256 -0.79907 -0.77357 -0.72150 -0.70260 -0.69999 -0.69624 -0.63150 -0.60237 -0.59734 -0.58770 -0.55950 -0.52704 -0.51845 -0.50972 -0.50372 -0.49533 -0.46423 -0.43866 -0.42732 -0.41274 -0.40939 -0.40292 -0.39747 -0.38554 -0.37899 -0.37347 -0.36557 -0.36390 -0.36175 -0.34120 -0.33474 -0.33082 -0.32049 -0.31800 -0.29958 -0.29670 -0.29037 -0.27922 -0.27692 -0.27398 -0.27295 -0.24910 -0.23592 -0.23161 -0.20870 -0.17955 -0.07823 -0.05781 -0.01295 -0.01015 0.01168 0.03822 0.05868 0.07584 0.07752 0.08893 0.10141 0.10305 0.10521 0.10599 0.11118 0.11568 0.12313 0.12715 0.13567 0.14264 0.14384 0.15333 0.15811 0.15969 0.17409 0.17526 0.18238 0.19353 0.19792 0.20073 0.20777 0.21002 0.21310 0.22446 0.23695 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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 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|V|V|V -18.74929 -14.06176 -14.06021 -14.02879 -14.01019 -10.04668 -9.98031 -9.94957 -9.94389 -9.93455 -9.93096 -9.93016 -9.92257 -9.92223 -9.91764 -9.89693 -9.89072 -9.88878 -9.88443 -0.98340 -0.90957 -0.88624 -0.83256 -0.79907 -0.77357 -0.72150 -0.70260 -0.69999 -0.69624 -0.63150 -0.60237 -0.59734 -0.58770 -0.55950 -0.52704 -0.51845 -0.50972 -0.50372 -0.49533 -0.46423 -0.43866 -0.42732 -0.41274 -0.40939 -0.40292 -0.39747 -0.38554 -0.37899 -0.37347 -0.36557 -0.36390 -0.36175 -0.34120 -0.33474 -0.33082 -0.32049 -0.31800 -0.29958 -0.29670 -0.29037 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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|36 H 1S|2S|37 H 1S|2S 1.13249 0.85921 0.96954 0.86202 1.29729 1.02018 1.07327 0.43415 0.22579 0.40680 1.15935 0.83095 0.82904 0.73554 0.85154 1.22126 0.92771 0.08640 0.33814 0.05949 1.15914 0.83120 0.81771 0.72462 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0.08130 0.23252 1.17441 0.81403 0.75548 0.55630 0.93982 0.91321 0.74996 0.14614 0.07703 0.22711 1.17441 0.81398 0.75453 0.58237 0.91091 0.94702 0.74247 0.04131 0.17216 0.23275 1.17428 0.81412 0.75208 0.39235 0.87636 0.91985 0.84083 -0.12626 -0.26523 0.21858 1.17460 0.81366 0.78721 0.33106 0.93043 0.80961 0.78902 0.15878 0.25351 0.21417 0.51375 0.29970 0.51486 0.28142 0.51322 0.28536 0.51512 0.28683 0.50809 0.23644 0.51313 0.29783 0.51156 0.28223 0.51349 0.28994 0.51576 0.27908 0.51498 0.26793 0.51177 0.26410 0.51730 0.27597 0.49681 0.21135 0.49870 0.21049 0.51481 0.26121 0.50379 0.18241 0.51353 0.23067 0.51310 0.23133 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 36 37 O N N N N C C C 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 H H H H -0.280745 -0.039425 -0.446540 -0.480573 -0.030082 -0.400069 -0.401114 -0.369386 -0.380008 -0.392394 -0.350876 0.310893 0.491699 -0.440589 -0.328346 -0.353497 -0.371906 0.403053 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-0.000002070 -0.000004475 -0.000007522 -0.000011284 -0.000006872 0.000003182 0.000013368 0.000012159 0.000014711 0.000022668 0.000015121 -0.000014228 -0.000006986 -0.000030699 -0.000001183 -0.000003888 -0.000019125 0.000012562 -0.000002566 0.000030623 -0.000002345 -0.000008227 0.000006235 0.000008925 0.000003989 0.000004283 0.000000420 0.000004011 -0.000004584 -0.000000639 -0.000001505 0.000010372 -0.000002135 -0.000000453 0.000006362 -0.000002790 -0.000001728 -0.000005471 -0.000003492 -0.000003935 0.000008877 0.000002216 -0.000002833 0.000003199 -0.000002224 0.000000322 0.000000035 -0.000001046 0.000003614 -0.000005255 0.000000209 0.000003133 -0.000005025 0.000000990 -0.000004381 0.000001992 0.000003906 -0.000002246 0.000001141 -0.000002936 -0.000004108 -0.000005664 0.000001132 -0.000001195 -0.000004149 0.000005967 0.000000713 0.000005751 0.000004604 0.000004241 0.000001300 -0.000000255 0.000016288 -0.000013334 -0.000006278 -0.000001624 -0.000004082 0.000000446 0.000002500 -0.000000094 -0.000004224 -0.000000369 0.000001862 0.000000072 -0.000003612 0.000003997 0.000000802 -0.000001969 0.000003184 -0.000005355 0.000000313 0.000003416 -0.000000472 0.000002239 0.000002507 -0.000004877 240.17599999999987 AuxInfo=1/0/N:6,7,8,9,16,17,14,15,10,11,19,18,13,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.3,15.1,19.1/rA:37O1NNNN1CCCCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s2s8;s2s9;s1s3s4;s4;s13;s13;s14;s15;s16s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000096781 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:6,7,8,9,16,17,14,15,10,11,19,18,13,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.3,15.1,19.1/rA:37O1NNNN1CCCCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s2s8;s2s9;s1s3s4;s4;s13;s13;s14;s15;s16s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23261.inp" -scrdir="/scratch/" chk=000096781-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 000096781 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 16 14 14 14 14 12 12 12 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 1 1 1 1 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 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 0 2 2 2 2 0 0 0 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 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 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| 0.000099 0.000027 0.023005 0.007906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.240189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.3638786366 226 528 226 69 69 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 37 37 37 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 0 0 240.17599999999987 AuxInfo=1/0/N:6,7,8,9,16,17,14,15,10,11,19,18,13,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.3,15.1,19.1/rA:37O1NNNN1CCCCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s2s8;s2s9;s1s3s4;s4;s13;s13;s14;s15;s16s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.885457 0.000000 2.347669 1.413812 0.000000 2.370210 3.687678 2.340814 0.000000 7.822205 10.366490 9.166137 6.893418 0.000000 4.523035 3.378997 4.599365 6.440542 12.222803 0.000000 4.631740 3.367603 4.613584 6.475270 12.325378 1.545078 0.000000 3.315109 2.609441 3.535128 5.172060 10.920626 1.546984 2.604988 0.000000 4.479063 2.539581 3.795195 5.841929 12.131717 2.610434 1.548834 3.135781 0.000000 3.258566 1.499112 2.453270 4.449835 10.809051 2.592609 3.264019 1.550651 3.031987 0.000000 3.216915 1.492808 2.412176 4.333878 10.708642 3.282030 2.601784 3.050762 1.545136 2.592255 0.000000 1.264970 2.483796 1.402033 1.414476 7.884294 5.034011 5.088469 3.807778 4.563253 3.195362 3.117101 0.000000 2.995804 4.989856 3.708064 1.413400 5.481788 7.433656 7.493368 6.122264 7.011420 5.625902 5.514946 2.540117 0.000000 4.400302 6.108313 4.735687 2.425367 4.911537 8.771953 8.812770 7.446629 8.210149 6.807870 6.681608 3.781679 1.425006 0.000000 2.905562 5.506668 4.437303 2.497210 4.924190 7.376657 7.477018 6.092596 7.265687 5.956005 5.870108 3.064462 1.423884 2.458175 0.000000 5.390921 7.400828 6.060919 3.722027 3.571664 9.868751 9.925888 8.528153 9.425008 8.030273 7.908307 4.988674 2.458305 1.402744 2.839086 0.000000 4.257572 6.911603 5.827944 3.762176 3.577131 8.654445 8.763783 7.376758 8.615881 7.321872 7.235638 4.465930 2.445666 2.815851 1.405209 2.450421 0.000000 5.348270 7.764845 6.538580 4.259522 2.634148 9.832418 9.920179 8.513334 9.622095 8.271045 8.166361 5.281501 2.847641 2.449870 2.464411 1.423193 1.422784 0.000000 6.682521 9.181744 7.971427 5.696387 1.197125 11.122573 11.219299 9.811952 10.983762 9.649119 9.546930 6.698289 4.284663 3.764165 3.777068 2.482143 2.485712 1.437024 0.000000 5.326568 3.684666 4.996663 7.025281 13.060006 1.111017 2.179930 2.173272 2.914758 2.759148 3.779807 5.655189 8.117163 9.397951 8.189689 10.557547 9.500022 10.619767 11.940590 0.000000 5.058858 4.391589 5.516980 7.162260 12.512676 1.108409 2.167601 2.178743 3.540325 3.524378 4.231847 5.762324 8.024953 9.404882 7.788629 10.411557 8.981430 10.237062 11.459174 1.776135 0.000000 4.273826 3.717267 4.743040 6.287198 11.705544 2.178024 1.109436 2.905332 2.169960 3.762708 2.767667 4.929712 7.151223 8.506261 6.970722 9.523011 8.183198 9.394959 10.636525 3.090075 2.464411 0.000000 5.729236 4.356473 5.651373 7.561423 13.373944 2.170237 1.108612 3.537869 2.177088 4.213604 3.526541 6.183755 8.585688 9.898809 8.553872 11.011357 9.822743 10.993168 12.278869 2.467550 2.481694 1.776695 0.000000 2.499241 2.772875 3.396897 4.645168 10.036473 2.206807 2.835760 1.105437 3.385481 2.182590 2.985081 3.284381 5.436362 6.820781 5.234993 7.815879 6.479843 7.683849 8.947609 3.105751 2.599018 2.703632 3.857367 0.000000 3.878412 3.482456 4.240341 5.669782 11.080184 2.167321 3.528185 1.108824 4.188096 2.153437 4.128653 4.406142 6.515477 7.812464 6.410259 8.828478 7.617182 8.757341 10.005232 2.535205 2.413682 3.826068 4.325676 1.777024 0.000000 5.111197 2.654505 4.002725 6.247061 12.798895 2.834968 2.201445 3.387276 1.108371 2.968389 2.183283 5.015782 7.518046 8.649778 7.908360 9.930398 9.292532 10.235307 11.629779 2.704961 3.853237 3.099467 2.586990 3.929082 4.313128 0.000000 5.176745 3.416481 4.519850 6.432214 12.583415 3.529171 2.166377 4.187193 1.107624 4.111218 2.149220 5.243292 7.563226 8.714868 7.819838 9.908119 9.132044 10.111729 11.450937 3.828419 4.322464 2.534065 2.403887 4.313787 5.247860 1.773742 0.000000 4.357195 2.124200 3.227086 5.372456 11.856444 2.689484 3.420887 2.172415 3.116031 1.110397 3.099556 4.191591 6.613217 7.723448 7.028587 8.987318 8.397713 9.303168 10.691121 2.392627 3.669446 4.186074 4.164562 3.078282 2.589881 2.663192 4.177089 0.000000 3.186039 2.088517 2.419194 4.044665 10.250008 3.505914 4.317433 2.186740 4.096724 1.104281 3.426584 2.986668 5.154152 6.259543 5.542436 7.456964 6.865059 7.736297 9.099106 3.651202 4.296720 4.714249 5.283531 2.630209 2.351798 4.016808 5.152237 1.778953 0.000000 2.613694 2.160616 2.701393 4.112932 10.015719 3.409677 2.697722 3.079748 2.180012 3.049367 1.112596 2.872067 5.090643 6.349027 5.214845 7.462461 6.525102 7.554396 8.884634 4.176769 4.156115 2.406352 3.683096 2.623825 4.140180 3.083507 2.625313 3.796010 3.770627 0.000000 3.773842 2.090494 2.604317 4.357823 10.772473 4.337467 3.504075 4.129307 2.178278 3.459440 1.107026 3.400375 5.564562 6.578795 6.094613 7.834629 7.431871 8.225691 9.609089 4.740097 5.298432 3.640274 4.282363 4.039859 5.186154 2.643632 2.327968 3.861177 4.174500 1.789322 0.000000 3.257814 2.071397 1.023774 2.501405 9.375411 5.411587 5.395714 4.402103 4.388465 3.118493 3.067922 2.116672 3.910084 4.671278 4.898949 6.059776 6.233178 6.745733 8.179998 5.668476 6.385600 5.617887 6.376155 4.380399 5.052023 4.419071 5.028728 3.658993 2.967272 3.534108 2.954894 0.000000 3.247399 3.856404 2.444915 1.022816 7.346683 6.924586 6.925247 5.699057 6.101907 4.734031 4.598637 2.088563 2.066577 2.526167 3.375187 3.926305 4.512231 4.752421 6.163596 7.388895 7.742057 6.857157 7.982444 5.324217 6.214351 6.370562 6.656637 5.515207 4.303864 4.593678 4.440910 2.166327 0.000000 4.915689 6.129235 4.717352 2.639737 5.728046 9.060487 9.074611 7.758496 8.312090 6.917511 6.780432 4.052086 2.189316 1.097423 3.454001 2.163647 3.913270 3.440768 4.643501 9.587548 9.789563 8.877076 10.145232 7.254253 8.157643 8.641291 8.797399 7.730192 6.357274 6.615075 6.554083 4.416405 2.289594 0.000000 2.179885 5.007979 4.160148 2.742889 5.749125 6.486460 6.609926 5.256251 6.563093 5.337395 5.274340 2.764654 2.176123 3.443806 1.090913 3.929927 2.179148 3.457115 4.662604 7.359393 6.820098 6.050063 7.670775 4.321900 5.579900 7.265551 7.144672 6.440538 5.032703 4.519719 5.653827 4.822685 3.746521 4.351911 0.000000 6.428142 8.277517 6.901019 4.593799 3.552371 10.875514 10.921049 9.527455 10.346250 8.943639 8.813965 5.930777 3.449634 2.169283 3.933401 1.094316 3.443530 2.182928 2.707828 11.528005 11.450661 10.546533 12.004311 8.853516 9.821543 10.809358 10.805705 9.858419 8.337839 8.425393 8.662857 6.778352 4.613371 2.489888 5.024242 0.000000 4.686799 7.494975 6.540310 4.655449 3.555208 8.858084 8.990650 7.639565 9.013586 7.795998 7.726237 5.143423 3.436493 3.910500 2.164603 3.441350 1.094657 2.178742 2.707323 9.765722 9.055678 8.320203 10.013774 6.675873 7.823023 9.756872 9.520944 8.893810 7.386178 6.913492 8.013647 7.056616 5.486053 5.007916 2.507113 4.347213 0.000000 C14H18N4O 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 0 0 240.17599999999987 AuxInfo=1/0/N:6,7,8,9,16,17,14,15,10,11,19,18,13,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.3,15.1,19.1/rA:37O1NNNN1CCCCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s2s8;s2s9;s1s3s4;s4;s13;s13;s14;s15;s16s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1665186 0.1270295 0.1215219 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= 11325 NPrTT= 57744 LenC2= 9501 LenP2D= 30438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.61D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -837.015302161717 -836.840255696944 0.175046464773 -837.260721893084 -0.420466196140 -837.325926624671 -0.065204731587 -837.367592653196 -0.041666028525 -837.385218575282 -0.017625922086 -837.386299270366 -0.001080695084 -837.386353877824 -0.000054607458 -837.386361638281 -0.000007760456 -837.386604895225 -0.000243256944 -837.386598118696 0.000006776529 -837.386605693575 -0.000007574880 -837.386605767894 -0.000000074319 -837.386605863831 -0.000000095936 -837.386605877912 -0.000000014082 -837.386605878148 -0.000000000236 -837.386605878186 -0.000000000038 -837.386605878174 0.000000000012 -837.386605878 18 8.331466964863e+02 -4.609706355354e+03 1.608809174353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859123. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 6.04D+02 1.96D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.98D+02 5.63D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.48D+00 1.68D-01. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 8.77D-04 5.11D-03. 69 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 2.28D-07 6.90D-05. 11 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.93D-11 3.90D-07. 1 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 3.34D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.498 16.371 165.270 -3.051 -4.352 110.945 501.723 53.972 337.929 -12.957 -20.643 171.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2601.100S 2017-06-29T01:55:54.000+02:00 -18.74929 -14.06176 -14.06022 -14.02880 -14.01019 -10.04668 -9.98031 -9.94957 -9.94389 -9.93455 -9.93096 -9.93016 -9.92257 -9.92223 -9.91764 -9.89693 -9.89071 -9.88878 -9.88442 -0.98341 -0.90957 -0.88624 -0.83255 -0.79907 -0.77357 -0.72150 -0.70260 -0.69999 -0.69624 -0.63150 -0.60237 -0.59734 -0.58770 -0.55951 -0.52704 -0.51845 -0.50972 -0.50372 -0.49533 -0.46423 -0.43866 -0.42732 -0.41274 -0.40939 -0.40291 -0.39747 -0.38554 -0.37899 -0.37347 -0.36557 -0.36390 -0.36175 -0.34120 -0.33474 -0.33082 -0.32049 -0.31800 -0.29958 -0.29670 -0.29037 -0.27922 -0.27692 -0.27398 -0.27295 -0.24910 -0.23592 -0.23161 -0.20870 -0.17955 -0.07823 -0.05781 -0.01295 -0.01015 0.01168 0.03822 0.05868 0.07584 0.07752 0.08893 0.10141 0.10305 0.10521 0.10599 0.11118 0.11568 0.12313 0.12715 0.13566 0.14264 0.14384 0.15333 0.15810 0.15969 0.17409 0.17526 0.18238 0.19352 0.19792 0.20072 0.20777 0.21001 0.21310 0.22446 0.23694 0.24467 0.24970 0.25917 0.26797 0.27382 0.27896 0.28117 0.28662 0.29241 0.29680 0.30053 0.30247 0.31373 0.31587 0.32159 0.32394 0.34133 0.34528 0.35465 0.35680 0.35877 0.36429 0.37073 0.37230 0.37752 0.38031 0.39021 0.39698 0.40091 0.41028 0.41728 0.41830 0.42761 0.42965 0.44483 0.45685 0.46661 0.46835 0.47658 0.48402 0.48776 0.50164 0.50858 0.51158 0.56152 0.56886 0.57648 0.58120 0.60306 0.61211 0.62088 0.62964 0.63476 0.65230 0.67727 0.68286 0.70339 0.73947 0.74786 0.77786 0.79234 0.80444 0.81941 0.83443 0.84364 0.85679 0.88996 0.90147 0.91494 0.92972 0.93326 0.94749 0.95326 0.97109 0.98666 0.99970 1.01481 1.02334 1.02938 1.04094 1.06356 1.08254 1.11131 1.11896 1.12561 1.12932 1.14876 1.16299 1.17467 1.19265 1.21694 1.24457 1.28054 1.29219 1.33173 1.36226 1.40197 1.41256 1.44009 1.47870 1.50837 1.55764 1.73989 22.26345 22.38294 22.47386 22.50864 22.55249 22.56286 22.58189 22.58733 22.64434 22.65353 22.67897 22.68927 22.70139 22.75771 31.43870 31.48906 31.49824 31.53126 41.55604 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 36 37 O N N N N C C C 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 H H H H -0.280720 -0.039421 -0.446541 -0.480589 -0.030092 -0.400034 -0.401096 -0.369400 -0.380043 -0.392424 -0.350836 0.310862 0.491712 -0.440584 -0.328340 -0.353500 -0.371886 0.403033 -0.262030 0.186532 0.203713 0.201405 0.198055 0.255470 0.189047 0.206219 0.196577 0.205146 0.217122 0.224115 0.206734 0.291853 0.290812 0.223974 0.313801 0.255794 0.255559 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 O N N N N C C C C C C C C C C C C C C -0.280720 -0.039421 -0.154688 -0.189778 -0.030092 -0.009789 -0.001637 0.075117 0.022754 0.029845 0.080013 0.310862 0.491712 -0.216610 -0.014539 -0.097706 -0.116327 0.403033 -0.262030 0.00000 2.34663312e+00 1.92324735e+00 -2.22981620e-01 3.06497606e+02 1.63705053e+01 1.65270380e+02 -3.05116955e+00 -4.35164346e+00 1.10944917e+02 -0.0011 -0.0008 -0.0006 2.1202 6.8893 17.1729 32.1575 33.6801 40.8604 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7654 32.6449 40.8151 67.0019 78.7978 101.5377 122.7731 135.2622 171.3459 185.4104 223.4057 258.2241 260.3829 294.3238 309.2532 336.9372 357.4473 371.4636 407.1644 412.0780 447.3835 460.6357 474.4940 484.8224 538.9287 547.1338 559.1732 596.4042 637.0804 678.6823 710.4338 735.1235 735.4213 752.5085 803.7119 804.9215 829.9009 839.4275 850.9408 859.4752 869.8625 947.3632 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