Gaussian 09 GINC-KIMIK2123 CBGUSER 000029327 EM64L-G09RevD.01 3-May-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 250.10149999999987 0 1 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32465.inp" -scrdir="/scratch/" chk=000029327.chk nprocshared=8 mem=31GB #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 000029327 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1.4317 1.4297 1.4291 0.9724 1.4254 0.9725 1.4264 0.9695 1.4156 0.9725 1.2352 1.2358 1.445 1.3937 1.0136 1.4912 1.4038 1.4575 1.5309 1.532 1.0956 1.5318 1.0988 1.5332 1.0974 1.5263 1.098 1.0948 1.095 1.0939 1.0931 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 13 15 16 12 12 17 10 10 17 7 2 2 2 12 12 13 8 8 8 11 11 15 3 3 3 11 11 14 1 1 1 13 13 16 1 1 1 4 4 12 5 5 5 14 14 24 6 6 8 9 9 9 31 31 32 1 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 27 28 29 30 17 26 26 17 18 18 9 12 13 19 13 19 19 11 15 20 15 20 20 11 14 21 14 21 21 13 16 22 16 22 22 4 12 23 12 23 23 14 24 25 24 25 25 8 9 9 31 32 33 32 33 33 113.4532 108.1507 107.4641 109.7777 107.6271 122.0299 117.2966 120.4201 120.1622 118.4593 121.3781 113.6081 108.6923 108.7226 105.9872 110.4436 112.1976 110.6273 111.3117 111.1723 107.7103 110.8986 107.5886 107.9791 108.0034 110.3293 107.4921 111.2947 109.6721 109.9536 110.8582 106.9973 108.7081 112.0373 110.5961 107.4835 111.965 109.9389 107.1536 110.4536 106.9022 110.3318 108.5263 107.7892 108.5383 111.4635 111.6104 108.7972 121.8627 122.7163 115.421 111.2587 109.1046 109.0958 108.6724 108.6709 110.0291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 27 27 27 28 28 28 29 29 29 30 30 30 17 17 17 26 26 26 12 12 26 26 17 18 10 10 18 18 10 10 10 17 17 17 2 2 2 13 13 13 19 19 19 2 2 2 12 12 12 19 19 19 8 8 8 11 11 11 20 20 20 3 3 3 11 11 11 21 21 21 1 1 1 13 13 13 22 22 22 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 15 15 15 11 11 11 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 17 17 17 17 10 10 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 16 22 4 12 23 12 13 19 11 14 21 1 12 23 14 24 25 11 15 20 11 15 20 6 9 6 9 7 7 6 8 6 8 31 32 33 31 32 33 8 15 20 8 15 20 8 15 20 3 14 21 3 14 21 3 14 21 1 4 23 1 4 23 1 4 23 1 16 22 1 16 22 1 16 22 5 24 25 5 24 25 5 24 25 60.0603 -177.5051 -61.7075 61.7376 -61.433 178.6468 59.7185 -60.5468 -179.4964 57.8033 179.6489 -60.4615 -93.5862 29.2932 149.3533 -58.5201 62.3309 -179.9902 -147.5397 88.2857 -29.8244 38.2247 -85.95 155.9399 0.004 179.9095 174.0631 -6.0313 -179.9979 -0.2006 179.7875 -0.1171 -0.0037 -179.9083 179.9758 60.0872 -60.1434 -0.2296 -120.1181 119.6513 64.8526 -170.8181 -52.9362 -175.9542 -51.625 66.257 -52.0251 72.3042 -169.8139 -69.5242 169.228 47.3364 171.301 50.0532 -71.8384 46.4718 -74.776 163.3324 -179.1912 56.7558 -61.2213 56.4004 -67.6527 174.3703 -61.2436 174.7033 56.7263 -173.2626 67.2839 -52.6076 -53.3838 -172.8374 67.2711 68.3442 -51.1093 -171.0008 57.8374 -60.7161 177.4027 179.5325 60.979 -60.9022 -58.7733 -177.3268 60.7921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8419 LenP2D= 27380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.57D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00393 0.00523 0.00634 0.00820 0.00936 0.00959 0.01062 0.01101 0.01370 0.01431 0.01641 0.01676 0.02726 0.03055 0.03307 0.03907 0.04007 0.04508 0.04930 0.05004 0.05059 0.05172 0.05403 0.05570 0.06002 0.06108 0.06436 0.06847 0.07038 0.07543 0.07679 0.07822 0.08158 0.09685 0.11167 0.11584 0.12268 0.13857 0.14486 0.14904 0.15676 0.15996 0.16008 0.16073 0.16294 0.16501 0.16974 0.17528 0.18091 0.19142 0.19472 0.19918 0.20797 0.22230 0.24658 0.25617 0.26237 0.27140 0.27816 0.28790 0.29306 0.30177 0.30294 0.33655 0.33908 0.33966 0.34156 0.34229 0.34290 0.34340 0.34348 0.34417 0.34524 0.36085 0.36907 0.37654 0.39025 0.39398 0.41603 0.42063 0.42722 0.44756 0.45907 0.47231 0.50267 0.50719 0.52747 0.53092 0.53583 0.60954 0.71971 0.86437 RFO step: Lambda=-1.38707629D-06. 1 2 3 0.00165607 0.00000527 0.00000000 0.00000332 0.00000037 0.00000037 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.84228 2.72705 2.76830 1.89854 2.75937 1.87815 2.77091 1.87058 2.76865 1.87431 2.40833 2.40939 2.79109 2.57346 1.94220 2.65356 2.72443 2.78364 2.93250 2.91158 2.09714 2.93539 2.09359 2.89327 2.10327 2.88708 2.09101 2.09096 2.09908 2.07900 2.07614 2.08486 2.08534 2.00021 1.93279 1.85721 1.91374 1.87032 2.13793 2.04803 2.09500 2.03218 2.13073 2.12009 1.98583 1.97184 1.82856 1.92166 1.93438 1.90202 1.90376 1.98126 1.86382 1.90247 1.95361 1.87802 1.88211 1.91854 1.88953 1.92937 1.93395 1.88235 1.91039 1.87144 1.83325 1.89728 1.99287 1.93635 1.92681 1.96436 1.97615 1.81706 1.84114 1.93257 1.93505 1.94145 1.94206 1.85584 1.91161 1.90730 1.90435 2.17913 2.08704 2.01701 1.87783 1.91649 1.91809 1.93077 1.93212 1.88874 1.05943 -3.09743 -1.03509 1.14155 -0.94460 -3.04778 -0.41777 -2.52522 1.71320 0.83953 2.95425 -1.23655 1.04218 -3.07806 -0.98351 -0.99832 1.13830 -3.07322 -1.28576 2.83609 0.80713 1.78405 -0.37728 -2.40624 0.08811 -3.05748 -2.97984 0.15777 -3.12591 -0.00444 -3.13373 0.01163 0.02786 -3.10997 -3.14054 1.04020 -1.03552 -0.02008 -2.12253 2.08495 1.29696 -2.87461 -0.80977 -2.94014 -0.82853 1.23632 -0.84499 1.26663 -2.95171 -1.07705 3.11829 1.02765 3.07407 0.98623 -1.10442 0.97996 -1.10789 3.08466 2.98563 0.83014 -1.26278 0.80733 -1.34816 2.84210 -1.25508 2.87262 0.77969 3.11594 1.09289 -1.09784 -1.06209 -3.08514 1.00732 1.01169 -1.01136 3.08109 1.06398 -1.09014 3.10777 3.10915 0.95503 -1.13025 -0.97829 -3.13241 1.06550 -0.00014 -0.00007 -0.00002 -0.00009 0.00008 -0.00004 -0.00008 0.00011 0.00006 0.00000 -0.00005 0.00002 0.00003 -0.00007 -0.00002 -0.00004 0.00006 0.00000 -0.00013 0.00001 0.00008 0.00011 -0.00003 -0.00009 0.00002 0.00011 0.00001 0.00007 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00004 -0.00016 0.00002 -0.00010 -0.00003 -0.00028 0.00009 0.00018 -0.00004 0.00002 0.00002 0.00010 -0.00016 0.00015 -0.00004 -0.00004 0.00009 0.00000 -0.00020 0.00026 -0.00003 -0.00002 0.00004 -0.00005 -0.00004 0.00001 0.00003 0.00007 -0.00002 -0.00004 -0.00003 0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00008 0.00010 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00005 -0.00004 0.00000 0.00000 -0.00003 -0.00010 -0.00006 -0.00012 -0.00002 0.00005 0.00001 -0.00003 -0.00004 0.00000 0.00004 0.00004 0.00000 0.00010 0.00007 0.00000 0.00008 0.00005 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00022 -0.00004 -0.00009 -0.00015 0.00002 -0.00002 -0.00013 0.00005 0.00000 -0.00006 -0.00009 -0.00007 0.00005 0.00002 0.00005 -0.00003 -0.00006 -0.00003 -0.00008 -0.00006 -0.00007 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00014 -0.00007 0.00000 0.00000 0.00006 -0.00005 -0.00006 0.00000 -0.00004 -0.00001 -0.00016 0.00005 0.00005 0.00010 0.00000 0.00002 0.00003 0.00000 -0.00010 -0.00001 0.00000 0.00011 -0.00002 -0.00004 0.00002 -0.00005 0.00001 0.00000 0.00001 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0.00040 0.00063 0.00044 0.00034 0.00056 0.00038 0.00026 0.00049 0.00030 0.00016 -0.00002 0.00006 0.00013 -0.00005 0.00003 0.00017 -0.00001 0.00007 -0.00019 -0.00019 -0.00025 0.00002 0.00003 -0.00003 -0.00013 -0.00013 -0.00019 -0.00075 -0.00011 0.00000 0.00000 0.00026 -0.00010 -0.00030 0.00004 0.00008 0.00005 -0.00007 -0.00007 0.00040 0.00006 0.00004 0.00008 -0.00008 -0.00008 0.00004 0.00001 0.00026 0.00033 -0.00007 -0.00020 -0.00009 0.00029 0.00010 0.00010 -0.00002 -0.00002 -0.00007 -0.00003 0.00003 0.00054 0.00006 0.00001 -0.00052 -0.00027 0.00024 -0.00040 0.00011 -0.00013 -0.00004 0.00015 0.00010 -0.00010 -0.00012 0.00019 -0.00003 0.00036 -0.00034 0.00032 0.00032 0.00013 -0.00021 -0.00003 -0.00056 -0.00025 -0.00034 0.00009 0.00044 -0.00028 0.00036 0.00019 -0.00004 0.00052 -0.00009 -0.00034 -0.00016 0.00005 0.00036 -0.00023 0.00006 -0.00034 0.00009 -0.00001 -0.00008 0.00010 0.00019 0.00010 -0.00030 -0.00010 0.00010 0.00000 0.00002 -0.00005 0.00008 0.00029 -0.00036 0.00003 -0.00113 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0.00003 0.00039 -0.00052 0.00006 -0.00036 -0.00029 0.00019 -0.00044 0.00020 -0.00015 0.00000 0.00014 0.00010 -0.00018 -0.00017 0.00020 0.00005 0.00029 -0.00021 0.00040 0.00027 -0.00009 -0.00022 -0.00012 -0.00028 -0.00019 -0.00040 0.00006 0.00035 -0.00025 0.00044 0.00031 0.00002 0.00045 -0.00004 -0.00049 -0.00015 -0.00001 0.00023 -0.00011 -0.00004 -0.00011 0.00004 -0.00007 -0.00007 0.00011 0.00024 0.00004 -0.00025 0.00005 0.00015 -0.00020 0.00003 -0.00005 0.00013 0.00025 -0.00036 0.00000 -0.00093 -0.00082 -0.00077 0.00063 0.00052 0.00042 -0.00736 -0.00721 -0.00697 0.00147 0.00153 0.00186 0.00227 0.00252 0.00249 0.00368 0.00389 0.00361 0.00424 0.00407 0.00429 0.00354 0.00337 0.00359 -0.00084 -0.00090 -0.00010 -0.00016 0.00038 -0.00051 -0.00286 -0.00281 -0.00197 -0.00192 -0.00006 -0.00035 -0.00039 -0.00100 -0.00129 -0.00134 -0.00008 0.00041 -0.00013 -0.00037 0.00011 -0.00043 -0.00042 0.00006 -0.00048 -0.00100 -0.00059 -0.00118 -0.00070 -0.00029 -0.00088 -0.00095 -0.00054 -0.00113 0.00034 0.00024 0.00038 -0.00021 -0.00031 -0.00017 0.00024 0.00014 0.00028 0.00101 0.00082 0.00146 0.00073 0.00053 0.00118 0.00092 0.00072 0.00137 -0.00228 -0.00230 -0.00217 -0.00191 -0.00194 -0.00180 -0.00273 -0.00276 -0.00262 2.84154 2.72698 2.76817 1.89847 2.75963 1.87805 2.77066 1.87057 2.76867 1.87435 2.40823 2.40931 2.79133 2.57358 1.94229 2.65374 2.72435 2.78358 2.93256 2.91158 2.09731 2.93571 2.09352 2.89318 2.10316 2.88733 2.09113 2.09101 2.09907 2.07898 2.07609 2.08484 2.08538 2.00060 1.93228 1.85727 1.91339 1.87003 2.13813 2.04759 2.09520 2.03202 2.13073 2.12023 1.98593 1.97165 1.82839 1.92186 1.93443 1.90230 1.90355 1.98166 1.86409 1.90238 1.95339 1.87790 1.88184 1.91835 1.88913 1.92943 1.93430 1.88211 1.91083 1.87176 1.83326 1.89773 1.99283 1.93585 1.92666 1.96435 1.97638 1.81695 1.84110 1.93246 1.93508 1.94138 1.94199 1.85594 1.91185 1.90735 1.90410 2.17918 2.08720 2.01681 1.87786 1.91644 1.91822 1.93102 1.93177 1.88874 1.05849 -3.09825 -1.03586 1.14218 -0.94408 -3.04736 -0.42513 -2.53243 1.70622 0.84100 2.95578 -1.23469 1.04444 -3.07554 -0.98102 -0.99464 1.14219 -3.06961 -1.28152 2.84015 0.81142 1.78759 -0.37392 -2.40265 0.08726 -3.05838 -2.97993 0.15761 -3.12553 -0.00496 -3.13659 0.00882 0.02588 -3.11189 -3.14060 1.03985 -1.03591 -0.02108 -2.12382 2.08361 1.29688 -2.87421 -0.80990 -2.94052 -0.82842 1.23589 -0.84541 1.26669 -2.95219 -1.07804 3.11770 1.02647 3.07337 0.98593 -1.10530 0.97901 -1.10843 3.08352 2.98598 0.83039 -1.26240 0.80713 -1.34847 2.84193 -1.25484 2.87276 0.77997 3.11695 1.09371 -1.09638 -1.06136 -3.08461 1.00850 1.01261 -1.01064 3.08246 1.06170 -1.09244 3.10561 3.10724 0.95309 -1.13205 -0.98103 -3.13517 1.06287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000064 0.009278 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.341829e-06 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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1.5041 1.4431 1.4649 1.0047 1.4602 0.9939 1.4663 0.9899 1.4651 0.9918 1.2744 1.275 1.477 1.3618 1.0278 1.4042 1.4417 1.473 1.5518 1.5407 1.1098 1.5533 1.1079 1.5311 1.113 1.5278 1.1065 1.1065 1.1108 1.1002 1.0986 1.1033 1.1035 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 11 13 15 16 12 12 17 10 10 17 7 2 2 2 12 12 13 8 8 8 11 11 15 3 3 3 11 11 14 1 1 1 13 13 16 1 1 1 4 4 12 5 5 5 14 14 24 6 6 8 9 9 9 31 31 32 1 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 27 28 29 30 17 26 26 17 18 18 9 12 13 19 13 19 19 11 15 20 15 20 20 11 14 21 14 21 21 13 16 22 16 22 22 4 12 23 12 23 23 14 24 25 24 25 25 8 9 9 31 32 33 32 33 33 114.6036 110.7408 106.4104 109.6494 107.1614 122.4944 117.3432 120.0346 116.4351 122.0821 121.4725 113.7796 112.9779 104.7687 110.1028 110.8319 108.9775 109.0774 113.518 106.7891 109.0034 111.9337 107.6026 107.8372 109.9244 108.2622 110.5447 110.8074 107.8509 109.4571 107.2258 105.0374 108.7062 114.1832 110.9445 110.3981 112.5495 113.2249 104.1096 105.4896 110.7283 110.8699 111.2368 111.272 106.3317 109.527 109.2804 109.1111 124.8549 119.5788 115.5659 107.5919 109.8068 109.8984 110.6251 110.7026 108.217 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 15 15 15 14 14 14 27 27 27 28 28 28 29 29 29 30 30 30 17 17 17 26 26 26 12 12 26 26 17 18 10 10 18 18 10 10 10 17 17 17 2 2 2 13 13 13 19 19 19 2 2 2 12 12 12 19 19 19 8 8 8 11 11 11 20 20 20 3 3 3 11 11 11 21 21 21 1 1 1 13 13 13 22 22 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 15 15 15 11 11 11 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 17 17 17 17 10 10 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 13 16 22 4 12 23 12 13 19 11 14 21 1 12 23 14 24 25 11 15 20 11 15 20 6 9 6 9 7 7 6 8 6 8 31 32 33 31 32 33 8 15 20 8 15 20 8 15 20 3 14 21 3 14 21 3 14 21 1 4 23 1 4 23 1 4 23 1 16 22 1 16 22 1 16 22 5 24 25 5 24 25 5 24 60.7007 -177.4697 -59.3061 65.4063 -54.1218 -174.6249 -23.9365 -144.6842 98.1589 48.1014 169.2659 -70.8489 59.7123 -176.3599 -56.3509 -57.1998 65.2199 -176.0823 -73.6688 162.4958 46.2449 102.2188 -21.6167 -137.8675 5.0481 -175.1804 -170.7322 9.0393 -179.1013 -0.2545 -179.5495 0.6661 1.5961 -178.1883 -179.9396 59.5988 -59.3307 -1.1503 -121.6119 119.4586 74.3101 -164.7032 -46.3962 -168.4579 -47.4712 70.8358 -48.4144 72.5723 -169.1207 -61.7103 178.665 58.88 176.1313 56.5066 -63.2784 56.1475 -63.4772 176.7378 171.0642 47.5636 -72.352 46.2568 -77.2438 162.8406 -71.9106 164.5888 44.6732 178.5303 62.618 -62.9016 -60.8531 -176.7655 57.7149 57.9656 -57.9467 176.5337 60.9617 -62.4603 178.0622 178.1411 54.7191 -64.7584 -56.052 -179.474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.10149999999987 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.128085 0.000000 3.683814 2.880416 0.000000 2.367344 4.333168 4.449696 0.000000 2.730162 6.104847 4.280030 4.375253 0.000000 4.477745 4.392996 6.451319 4.339919 7.176472 0.000000 7.536078 6.034545 8.311203 5.928234 10.096963 4.601494 0.000000 3.701566 2.901138 4.840749 2.853205 6.335511 2.299095 3.980504 0.000000 5.813937 4.813762 7.144543 4.719074 8.511621 2.317449 2.286200 2.364894 0.000000 6.327983 4.910904 7.140127 4.813655 8.898170 3.657586 1.235757 2.751457 1.491191 0.000000 2.881968 1.429072 2.393436 3.002593 4.915897 4.197850 6.075068 2.457602 4.756569 4.867340 0.000000 2.425692 2.405872 3.745153 2.430643 5.027869 2.817682 5.421472 1.445033 3.721171 4.188919 1.530905 0.000000 2.442048 2.407211 1.425399 3.513761 3.761094 5.175615 7.576753 3.800327 6.133799 6.357195 1.531974 2.515746 0.000000 1.431710 3.763091 2.429178 2.871592 2.388837 5.450915 8.038733 4.221177 6.536340 6.816498 2.530536 2.889580 1.533187 0.000000 1.429700 3.759339 4.154297 1.426420 4.046851 3.450420 6.146342 2.456279 4.480136 4.955881 2.522491 1.531765 2.895263 2.392317 0.000000 2.378407 4.924988 3.015478 4.227191 1.415639 6.629826 9.541884 5.667412 7.950153 8.315227 3.890189 4.274217 2.536956 1.526259 3.696362 0.000000 4.535155 3.915227 6.091557 3.844644 7.259577 1.235211 3.570360 1.393742 1.403752 2.509520 3.712812 2.483331 4.952985 5.317338 3.290749 6.669360 0.000000 6.936402 6.072288 8.494693 5.972953 9.652523 2.837679 2.684784 3.726730 1.457510 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6.917491 1.803192 5.952088 2.794132 3.822060 4.830418 2.048843 2.521520 3.207217 4.478850 4.044781 5.732922 2.512266 4.473700 2.663869 2.494970 3.271050 4.816872 4.671964 5.762934 6.041374 3.736005 0.000000 4.416069 2.308915 0.993872 5.232043 5.296242 5.070206 8.541633 4.998255 6.720676 7.362658 2.509494 3.988014 1.984932 3.267791 4.750411 3.927039 5.424002 7.574570 2.777251 4.246831 2.426280 3.555613 5.715645 4.132160 3.650608 5.623551 3.301353 0.000000 2.631845 5.393112 5.343521 0.989870 4.271691 5.818781 5.951024 3.538470 5.503241 4.927641 3.977971 3.285869 4.293894 3.349890 2.026331 4.429235 4.883431 6.974657 3.753076 4.123151 4.916158 2.950011 2.381262 5.064190 5.178121 2.973174 5.623412 5.962349 0.000000 2.405724 6.269503 4.799530 4.108350 0.991841 7.749816 9.423032 6.063675 8.411445 8.255271 5.005277 4.891393 4.035539 2.608700 3.683983 1.996958 7.323581 9.801266 5.240608 5.197898 4.239469 2.930457 3.992538 2.411658 2.877874 6.054035 6.877543 5.723994 3.773997 0.000000 7.464633 4.896335 7.618975 6.486189 10.141520 2.335023 3.769369 3.912548 2.086893 3.392857 5.441590 4.977131 6.884242 7.799618 6.272703 9.219776 2.564385 1.098647 5.620239 4.944991 6.973076 7.923954 6.422957 9.294835 9.696208 4.423661 3.942102 7.149823 7.367839 9.857994 0.000000 8.008503 6.262436 8.840773 6.722229 10.765576 3.606220 2.696990 4.376350 2.118583 2.822261 6.481334 5.673316 7.935507 8.592502 6.665276 10.039792 3.268826 1.103260 6.587480 5.699410 8.057633 8.650065 6.589449 10.153608 10.638626 4.559972 5.349568 8.514870 7.460866 10.347692 1.810561 0.000000 8.078715 5.827460 8.317462 6.588646 10.661871 3.600416 2.698173 4.353511 2.119930 2.822048 6.118038 5.680334 7.650622 8.379275 6.771967 9.881341 3.257377 1.103516 5.976828 5.957590 7.967441 8.269830 6.973844 10.138948 10.325412 4.479181 5.014229 7.923370 7.396276 10.382759 1.811619 1.787772 0.000000 0.8499917 0.2023549 0.1727893 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8387 LenP2D= 27184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.68D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1002.95058204907 -1002.91273613515 0.037845913915 -1002.95705017629 -0.044314041138 -1000.73436850180 2.222681674490 -1000.89474121524 -0.160372713441 -1003.29851020541 -2.403768990170 -1003.16188210219 0.136628103226 -1003.32572828695 -0.163846184765 -1003.37275719904 -0.047028912090 -1003.38147311157 -0.008715912527 -1003.38364588064 -0.002172769076 -1003.38367053937 -0.000024658725 -1003.38367574411 -0.000005204740 -1003.38358837484 0.000087369272 -1003.38358827171 0.000000103124 -1003.38358846859 -0.000000196877 -1003.38358868904 -0.000000220447 -1003.38358875653 -0.000000067493 -1003.38358876686 -0.000000010325 -1003.38358876713 -0.000000000275 -1003.38358876716 -0.000000000029 -1003.38358876717 -0.000000000009 -1003.38358877 22 1.000217362328e+03 -5.294351078679e+03 1.820300306353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 4160749568 MDV= 3915162623 LenX= 3915162623 LenY= 3915118082 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.02846670e-01 8.27961671e-01 1.08282521e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001991085 -0.020531269 0.018469818 -0.009167417 0.032330812 -0.009255505 0.024428998 0.001892843 -0.017790236 -0.003208723 -0.018401556 -0.012102088 0.026023563 -0.014098570 -0.018943463 0.001946962 -0.022954790 0.036149144 -0.027813920 0.000965196 -0.006078338 -0.013975566 -0.000217740 -0.001569844 -0.020710721 0.010145496 -0.017716165 0.039846798 -0.010234756 0.020768742 -0.000095713 -0.019087863 0.011261458 -0.004917084 -0.003066314 0.006276365 -0.006739030 -0.007173240 -0.008724275 0.018392882 0.025050304 -0.002321506 -0.008773729 -0.007378064 0.004858437 -0.005960024 0.005603244 0.005459866 0.025972366 0.024674966 -0.032206580 -0.001782408 -0.001854507 0.001822773 0.002017690 0.004964634 -0.005991303 0.001356186 -0.004454161 0.004759527 -0.004772821 -0.007974761 0.013230804 0.000817674 0.003882508 -0.007561325 0.002553298 -0.004365735 0.000990863 -0.004472293 0.007293437 0.013385266 0.000443538 0.003297819 -0.003628674 -0.008984431 0.004836322 -0.004383732 -0.001710887 -0.002085195 0.017863089 -0.006112470 0.016176563 0.004197882 0.000875273 0.015896802 -0.011359703 -0.010333662 -0.013312249 0.001484989 0.006530696 -0.000735341 0.002168241 -0.006516468 -0.002257462 -0.003639190 -0.007149639 0.003172626 0.000124664 0.039846798 0.013137658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.42423460308 -1003.42429061018 -0.000056007101 -1003.42428698126 0.000003628913 -1003.42429148752 -0.000004506257 -1003.42429244827 -0.000000960745 -1003.42429253950 -0.000000091232 -1003.42429254581 -0.000000006310 -1003.42429254678 -0.000000000970 -1003.42429254684 -0.000000000060 -1003.42429254685 -0.000000000015 -1003.42429255 10 9.991668146204e+02 -5.276268087484e+03 1.812234959504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 4160749568 MDV= 3915162623 LenX= 3915162623 LenY= 3915118082 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85933 0.94513 0.90767 1.00485 1.08241 1.32387 0.22035 0.31381 0.48303 1.13227 0.85955 0.93515 0.91655 1.12115 1.21706 1.11889 0.34349 0.46951 0.37287 1.13233 0.85946 0.94254 0.92846 1.20481 0.98009 1.25751 0.45104 0.25726 0.44876 1.13233 0.85950 0.94160 0.91361 1.25570 1.22160 0.96909 0.49493 0.44724 0.22576 1.13237 0.85947 0.94811 0.90669 1.22414 1.03921 1.17055 0.46960 0.25710 0.42840 1.13248 0.85925 0.96532 0.87471 1.28884 1.06930 1.03241 0.46313 0.38261 0.25801 1.13274 0.85886 0.99286 0.93171 1.01574 1.04061 1.23517 0.23005 0.37905 0.40925 1.15910 0.83117 0.82117 0.72718 0.94656 1.15651 1.02662 0.11517 0.43305 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0.50115 0.21992 0.50513 0.23512 0.50492 0.23469 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 O O O O O O O N N N C C C C C C C C H H H H H H H H H H H H H H H -0.272834 -0.486498 -0.462267 -0.461371 -0.435644 -0.326067 -0.226042 -0.402346 -0.164711 0.047937 -0.127899 -0.157074 -0.085451 -0.035290 -0.163222 -0.374740 0.376007 -0.622713 0.245328 0.292623 0.215036 0.262726 0.249411 0.192258 0.255708 0.387440 0.385034 0.372440 0.377588 0.345554 0.278937 0.259751 0.260391 0.00000 -1.15787450e+00 -1.03550344e+00 2.70157263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9430 -2.6320 0.6867 4.0075 -124.9713 -103.6302 -110.8471 -8.2530 -3.8742 -0.6801 -11.8218 9.5193 2.3025 -8.2530 -3.8742 -0.6801 -170.2907 -15.3308 -25.3208 -4.6963 24.9611 90.0176 16.8708 -8.9733 -14.3916 17.0084 -6595.2209 -713.4993 -788.9880 -174.3116 1.4460 -118.2371 -197.5141 38.3958 -215.6205 -1099.6844 -1251.6141 -231.6723 -142.6954 -7.1964 -57.9492 0 -1003.4242925 9.718E-9 7.388E-5 -8.7892204,7.0774012,1.7118192,-6.1359174,-2.8803893,-0.5056372 C01 [X(C8H15N3O7)] -1.1578745 -1.0355034 0.2701573 @ -0.000026374 0.000173991 -0.000077708 -0.000150263 -0.000139351 0.000147723 -0.000030106 0.000098167 -0.000006993 -0.000087644 0.000053950 0.000107803 0.000086817 -0.000039806 -0.000018930 0.000068069 -0.000027634 -0.000049795 -0.000001866 -0.000023754 -0.000037913 -0.000266496 0.000135370 0.000020717 -0.000022113 -0.000016540 -0.000078062 -0.000015974 0.000040741 0.000075995 0.000011514 -0.000064056 0.000025803 0.000025195 0.000000854 0.000038343 0.000034396 -0.000127091 -0.000103992 -0.000188617 -0.000130898 0.000068145 0.000169510 0.000032108 -0.000031919 0.000014655 0.000032264 0.000050758 0.000137686 0.000104162 0.000158832 -0.000020901 -0.000046782 0.000053736 -0.000024888 0.000095990 -0.000033995 0.000047051 -0.000038194 -0.000051253 -0.000022187 -0.000018551 0.000014546 0.000038322 0.000000006 -0.000019910 0.000006539 -0.000069795 -0.000003182 0.000027444 0.000034341 0.000001766 0.000018600 -0.000009572 0.000000141 0.000038947 -0.000080767 0.000036069 0.000019275 0.000066206 -0.000179487 0.000037284 -0.000017200 -0.000006806 0.000098719 -0.000063807 -0.000036373 -0.000039361 0.000025834 -0.000024515 0.000004482 0.000003185 -0.000031305 0.000010797 0.000001040 -0.000018358 0.000001489 0.000015589 0.000010119 250.10149999999987 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029327 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H15N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.10149999999987 0 1 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3119.inp" -scrdir="/scratch/" chk=000029327-Freq.chk nprocshared=8 mem=31GB #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 000029327 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000346 0.000092 0.102153 0.030057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.156338e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.4419962695 210 492 210 70 70 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 33 33 33 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 0 250.10149999999987 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.204604 0.000000 3.727465 2.804387 0.000000 2.419806 4.465753 4.724678 0.000000 2.836421 6.195914 4.325824 4.504971 0.000000 5.359567 2.763365 5.465660 4.878289 7.983881 0.000000 7.336033 6.596600 8.629028 5.409932 9.868599 4.591059 0.000000 3.736394 3.166359 4.975674 2.631347 6.411349 2.337190 3.928144 0.000000 6.096337 4.584713 6.936904 4.699674 8.773861 2.348748 2.245266 2.372264 0.000000 6.107251 5.430269 7.419512 4.291317 8.683665 3.586723 1.274995 2.654727 1.404206 0.000000 2.914126 1.464922 2.457523 3.089358 4.996218 3.285607 6.270362 2.533529 4.540250 5.033091 0.000000 2.502662 2.515749 3.830192 2.404054 5.185569 2.892289 5.395441 1.476980 3.766483 4.120513 1.551812 0.000000 2.443408 2.381305 1.460196 3.644639 3.852422 4.629805 7.706500 3.867899 6.021995 6.451142 1.540742 2.546091 0.000000 1.504068 3.761704 2.424343 3.014597 2.470265 5.622100 7.948323 4.253869 6.587076 6.710797 2.528623 2.968490 1.531052 0.000000 1.443094 3.867204 4.272214 1.466301 4.163156 4.358112 5.902508 2.433051 4.747212 4.680015 2.573286 1.553343 2.920095 2.480337 0.000000 2.405967 4.948087 2.987152 4.333182 1.465109 6.977702 9.435669 5.724079 8.071524 8.197885 3.916341 4.370500 2.568007 1.527774 3.744713 0.000000 4.947064 3.252345 5.635688 3.978619 7.635091 1.274432 3.548842 1.361818 1.441710 2.419263 3.228207 2.489401 4.674438 5.363824 3.721557 6.814486 0.000000 7.447834 5.360131 7.939796 6.158801 10.136113 2.843896 2.701921 3.742216 1.473041 2.517716 5.642760 5.027182 7.137299 7.872761 6.143107 9.343155 2.542811 0.000000 3.356742 2.120166 2.673123 2.871241 5.160040 3.741601 6.026407 2.703538 4.547720 4.855497 1.109761 2.181686 2.173285 2.792341 2.913150 4.231833 3.453259 5.683248 0.000000 2.839491 2.648572 4.181239 3.346674 5.543160 2.758397 5.865505 2.115304 4.056594 4.618900 2.162255 1.107879 2.849310 3.452075 2.166691 4.641726 2.711793 5.155100 3.073337 0.000000 2.659918 2.581538 2.124064 4.295453 4.149220 4.643680 8.122076 4.203854 6.296565 6.853172 2.159632 2.787013 1.113005 2.172132 3.239504 2.807194 4.878967 7.333607 3.078874 2.638192 0.000000 2.134038 4.099849 2.714678 2.680883 2.707857 5.900322 7.713177 4.315929 6.566255 6.533809 2.769926 3.299051 2.186247 1.106517 2.732492 2.176440 5.482108 7.888608 2.575584 4.050801 3.100328 0.000000 2.021225 4.657889 5.260652 2.126697 4.667270 4.657921 5.875872 2.796170 4.866997 4.717288 3.517351 2.204948 3.847286 3.378578 1.106488 4.423741 3.977528 6.241091 3.951840 2.420790 3.932915 3.727346 0.000000 2.653402 5.034989 3.325511 4.917277 2.135703 6.992826 9.799966 5.972806 8.294044 8.538856 4.194393 4.529166 2.782019 2.168502 4.025613 1.110784 6.968841 9.506687 4.755745 4.530135 2.560390 3.092414 4.533895 0.000000 3.377519 5.149120 2.694696 5.033528 2.064800 7.463230 10.046158 6.355305 8.642519 8.818159 4.269055 5.037155 2.851957 2.157409 4.601004 1.100161 7.376209 9.864105 4.451795 5.364796 3.214014 2.508926 5.391513 1.801218 0.000000 3.902442 4.010834 5.487766 2.171092 6.449639 3.241287 3.471696 1.027768 2.537624 2.242678 3.162922 2.152269 4.408655 4.492703 2.503959 5.967247 2.076525 4.005621 3.043339 2.946910 4.885330 4.350818 2.803793 6.348199 6.617584 0.000000 4.644646 1.004663 3.798423 4.659720 6.917491 1.803193 5.952088 2.794132 3.822061 4.830419 2.048843 2.521520 3.207217 4.478850 4.044781 5.732922 2.512266 4.473700 2.663870 2.494970 3.271050 4.816872 4.671965 5.762934 6.041373 3.736006 0.000000 4.416069 2.308914 0.993872 5.232044 5.296242 5.070206 8.541633 4.998255 6.720677 7.362658 2.509494 3.988014 1.984932 3.267791 4.750412 3.927040 5.424001 7.574570 2.777251 4.246831 2.426279 3.555613 5.715646 4.132160 3.650607 5.623551 3.301353 0.000000 2.631845 5.393112 5.343521 0.989869 4.271691 5.818781 5.951024 3.538469 5.503240 4.927641 3.977971 3.285868 4.293894 3.349890 2.026330 4.429234 4.883431 6.974656 3.753075 4.123151 4.916158 2.950010 2.381262 5.064190 5.178121 2.973173 5.623412 5.962349 0.000000 2.405724 6.269503 4.799530 4.108350 0.991840 7.749816 9.423032 6.063676 8.411445 8.255272 5.005277 4.891393 4.035539 2.608700 3.683983 1.996958 7.323581 9.801267 5.240608 5.197899 4.239469 2.930457 3.992538 2.411658 2.877873 6.054035 6.877543 5.723994 3.773997 0.000000 7.464634 4.896336 7.618975 6.486189 10.141520 2.335023 3.769368 3.912547 2.086893 3.392856 5.441590 4.977131 6.884243 7.799618 6.272704 9.219775 2.564384 1.098647 5.620239 4.944991 6.973075 7.923954 6.422957 9.294835 9.696207 4.423661 3.942102 7.149823 7.367838 9.857994 0.000000 8.008503 6.262437 8.840773 6.722229 10.765575 3.606219 2.696989 4.376350 2.118582 2.822260 6.481334 5.673316 7.935507 8.592502 6.665276 10.039791 3.268826 1.103260 6.587480 5.699409 8.057633 8.650065 6.589449 10.153608 10.638625 4.559972 5.349568 8.514869 7.460865 10.347692 1.810561 0.000000 8.078716 5.827461 8.317462 6.588646 10.661871 3.600415 2.698173 4.353511 2.119930 2.822048 6.118038 5.680335 7.650622 8.379276 6.771968 9.881341 3.257377 1.103516 5.976828 5.957590 7.967441 8.269830 6.973844 10.138948 10.325411 4.479182 5.014229 7.923370 7.396275 10.382760 1.811619 1.787773 0.000000 C8H15N3O7 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 0 250.10149999999987 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8499916 0.2023549 0.1727893 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= 9591 NPrTT= 49251 LenC2= 8387 LenP2D= 27184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.68D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1003.00762420793 -1002.99561875218 0.012005455746 -1002.62787159113 0.367747161047 -1003.04938146907 -0.421509877940 -1003.24240597400 -0.193024504925 -1003.26937788715 -0.026971913153 -1003.34093250346 -0.071554616304 -1003.40776634680 -0.066833843345 -1003.42291510697 -0.015148760166 -1003.42426880817 -0.001353701204 -1003.42434046792 -0.000071659746 -1003.42435083043 -0.000010362516 -1003.42430309092 0.000047739508 -1003.42429641872 0.000006672200 -1003.42430409747 -0.000007678749 -1003.42430446684 -0.000000369370 -1003.42430453241 -0.000000065562 -1003.42430456842 -0.000000036018 -1003.42430457203 -0.000000003604 -1003.42430457221 -0.000000000178 -1003.42430457221 -0.000000000003 -1003.42430457225 -0.000000000043 -1003.42430457 22 9.991667915838e+02 -5.276268298388e+03 1.812235205962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284154. IVT= 154204 IEndB= 154204 NGot= 4160749568 MDV= 3915162275 LenX= 3915162275 LenY= 3915117734 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139793. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.80D-15 1.00D-09 XBig12= 2.37D+02 9.00D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.80D-15 1.00D-09 XBig12= 1.67D+02 3.37D+00. 99 vectors produced by pass 2 Test12= 9.80D-15 1.00D-09 XBig12= 8.15D-01 1.03D-01. 99 vectors produced by pass 3 Test12= 9.80D-15 1.00D-09 XBig12= 5.10D-04 2.77D-03. 77 vectors produced by pass 4 Test12= 9.80D-15 1.00D-09 XBig12= 9.45D-08 2.60D-05. 8 vectors produced by pass 5 Test12= 9.80D-15 1.00D-09 XBig12= 6.72D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 9.80D-15 1.00D-09 XBig12= 1.16D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.857 7.864 138.183 2.448 7.292 92.465 259.930 32.074 282.849 12.961 38.901 170.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1591.100S Wed May 3 07:32:05 2017 -18.82133 -18.80570 -18.80394 -18.78464 -18.76398 -18.75760 -18.75748 -14.14915 -14.10765 -14.06209 -10.07452 -10.03912 -9.98255 -9.96838 -9.96541 -9.96296 -9.95644 -9.94524 -1.08562 -1.01078 -1.00425 -0.95104 -0.94265 -0.92312 -0.92074 -0.91140 -0.88155 -0.74298 -0.72816 -0.70971 -0.66290 -0.63793 -0.60216 -0.58119 -0.56605 -0.54173 -0.51483 -0.50254 -0.49803 -0.48742 -0.47263 -0.46830 -0.45908 -0.44025 -0.43558 -0.43282 -0.41726 -0.39927 -0.39425 -0.39206 -0.38838 -0.38435 -0.37778 -0.36749 -0.36194 -0.35506 -0.34608 -0.31134 -0.30387 -0.29325 -0.28304 -0.27486 -0.27319 -0.26955 -0.25858 -0.25032 -0.22969 -0.22413 -0.22169 -0.21747 -0.14094 -0.03835 0.00393 0.01131 0.04872 0.05108 0.05942 0.07177 0.07698 0.08339 0.08879 0.09909 0.10199 0.10426 0.11261 0.11738 0.12002 0.13395 0.13586 0.14246 0.14730 0.15356 0.15791 0.17069 0.17336 0.17762 0.18908 0.19574 0.19993 0.20739 0.21122 0.22952 0.23534 0.24498 0.26023 0.26777 0.28617 0.29460 0.29769 0.30922 0.32180 0.32833 0.33638 0.34157 0.35258 0.35833 0.37896 0.38100 0.38898 0.39667 0.40712 0.41706 0.42638 0.43504 0.45013 0.45977 0.46277 0.47628 0.50502 0.51152 0.53829 0.55045 0.56758 0.58290 0.59866 0.60375 0.61628 0.62080 0.65135 0.66212 0.67708 0.68696 0.70476 0.72715 0.75659 0.76280 0.77338 0.79941 0.80305 0.82489 0.83064 0.83727 0.84288 0.86121 0.87638 0.88039 0.88603 0.89650 0.91637 0.93624 0.94484 0.96334 0.98780 1.00373 1.01411 1.03586 1.04236 1.04551 1.06020 1.08117 1.08811 1.11960 1.14010 1.14661 1.16501 1.16941 1.19208 1.21811 1.25404 1.26100 1.27996 1.34642 1.37771 1.45181 1.53369 1.61579 1.63162 1.65076 1.66995 1.74130 1.74983 1.81740 22.32599 22.41309 22.49459 22.52099 22.54244 22.60318 22.62950 22.64697 31.28010 31.42319 31.47697 41.44703 41.46388 41.49053 41.50392 41.52040 41.53213 41.56254 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 O O O O O O O N N N C C C C C C C C H H H H H H H H H H H H H H H -0.272721 -0.486490 -0.462240 -0.461342 -0.435630 -0.326192 -0.226033 -0.402443 -0.164880 0.047908 -0.128032 -0.157102 -0.085456 -0.035512 -0.163308 -0.374749 0.376504 -0.622727 0.245440 0.292703 0.215024 0.262744 0.249435 0.192281 0.255718 0.387430 0.385025 0.372442 0.377596 0.345547 0.278908 0.259755 0.260398 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 O O O O O O O N N N C C C C C C C C -0.272721 -0.101465 -0.089798 -0.083747 -0.090083 -0.326192 -0.226033 -0.015013 -0.164880 0.047908 0.117408 0.135602 0.129568 0.227232 0.086127 0.073250 0.376504 0.176334 0.00000 -1.19215846e+00 -5.13983235e-01 8.94712252e-01 1.79856922e+02 7.86422204e+00 1.38182567e+02 2.44762668e+00 7.29156383e+00 9.24647343e+01 -8.4439 -0.0007 -0.0007 0.0002 2.4919 7.7320 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