Gaussian 09 GINC-KIMIK2033 CBGUSER 000128887 EM64L-G09RevD.01 6-Jul-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 242.12409999999988 0 1 AuxInfo=1/0/N:16,14,17,11,12,13,10,9,15,18,8,6,7,1,2,3,4,5/CRV:9.3,10.3,11.2,15.1,17.1,18.1/rA:33OO1OO1O1NNN2CCCCCCC3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s9;s6;s1s11s12;s10;s2s6s10;s14;s7s16;s3s4s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6800.inp" -scrdir="/scratch/" chk=000128887.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 000128887 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 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 16 16 16 17 17 13 32 15 18 33 18 8 9 12 15 8 10 17 11 18 19 14 15 20 13 21 22 13 23 24 25 16 26 27 17 28 29 30 31 1.4141 0.9724 1.2322 1.3555 0.981 1.222 1.235 1.4568 1.4606 1.3861 1.3079 1.4678 1.4622 1.5217 1.4989 1.0951 1.5291 1.4967 1.0951 1.5288 1.095 1.0974 1.5233 1.0941 1.0956 1.0959 1.5205 1.097 1.095 1.5171 1.0972 1.0938 1.0954 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 18 9 9 12 8 8 10 5 6 6 6 11 11 18 7 7 7 14 14 15 9 9 9 13 13 21 6 6 6 13 13 23 1 1 1 11 11 12 10 10 10 16 16 26 2 2 6 14 14 14 17 17 28 7 7 7 16 16 30 3 3 4 1 3 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 32 33 12 15 15 10 17 17 7 11 18 19 18 19 19 14 15 20 15 20 20 13 21 22 21 22 22 13 23 24 23 24 24 11 12 25 12 25 25 16 26 27 26 27 27 6 10 10 17 28 29 28 29 29 16 30 31 30 31 31 4 9 9 107.4757 111.9239 111.2654 122.5034 125.9486 116.7313 114.8368 107.8452 109.9127 104.5949 107.1067 109.6305 111.9422 113.2915 109.9503 105.8013 107.2807 110.7594 110.982 109.3814 112.4193 103.5831 113.7345 110.3752 111.852 110.0019 107.2944 105.0768 110.4403 109.0276 112.1905 111.4134 108.6289 110.5125 111.8125 109.3414 103.4356 110.9943 110.6534 104.6931 109.5602 114.1788 109.1305 111.2088 107.9747 124.1228 120.3399 115.5357 103.1368 110.0198 112.2655 110.4886 112.5964 108.2837 102.3668 112.4328 111.8683 111.347 109.931 108.7929 124.2649 110.678 125.057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 32 32 32 33 33 12 12 12 15 15 15 9 9 9 15 15 15 9 9 12 12 10 17 8 8 8 17 17 17 8 8 8 10 10 10 6 6 6 18 18 18 19 19 19 6 6 11 11 19 19 7 7 7 15 15 15 20 20 20 7 7 14 14 20 20 9 9 9 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 10 10 10 26 26 26 27 27 27 14 14 14 28 28 28 29 29 29 1 1 1 3 3 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 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 18 18 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 8 8 10 10 10 10 10 10 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 12 25 4 9 11 18 19 11 18 19 13 23 24 13 23 24 2 10 2 10 5 5 14 15 20 14 15 20 16 30 31 16 30 31 13 21 22 13 21 22 13 21 22 3 4 3 4 3 4 16 26 27 16 26 27 16 26 27 2 6 2 6 2 6 1 12 25 1 12 25 1 12 25 1 11 25 1 11 25 1 11 25 17 28 29 17 28 29 17 28 29 7 30 31 7 30 31 7 30 31 -60.2023 -174.8446 62.2592 0.031 179.9027 -13.502 105.4544 -135.2836 160.7249 -80.3188 38.9432 -8.465 -129.6521 111.0641 177.5502 56.3631 -62.9207 6.6525 -173.7939 -179.9969 -0.4433 82.3188 -150.0056 149.7121 -91.7482 31.2809 18.7011 137.2407 -99.7302 -168.6907 71.7259 -51.0422 -36.646 -156.2295 81.0024 29.7655 151.4023 -87.9522 -85.867 35.7699 156.4153 149.1094 -89.2537 31.3917 150.3569 -29.7727 -95.5498 84.3206 31.3011 -148.8285 6.8548 -110.0632 128.7044 -109.1963 133.8857 12.6533 126.1986 9.2806 -111.9518 -26.489 153.9392 88.6447 -90.9271 -148.4876 31.9406 -154.5488 -34.7296 83.9622 82.5611 -157.6197 -38.9278 -36.5713 83.2479 -158.0603 145.6615 26.7365 -92.1911 -94.3057 146.7693 27.8417 27.7359 -91.1892 149.8832 -28.5442 89.333 -150.0045 88.6691 -153.4537 -32.7912 -152.3203 -34.443 86.2195 39.7546 160.0948 -79.2659 -77.7934 42.5468 163.1862 160.9906 -78.6692 41.9702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 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= 8693 LenP2D= 28729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.97D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00370 0.00556 0.00596 0.00666 0.00779 0.00823 0.01030 0.01471 0.01934 0.02280 0.02800 0.02831 0.03098 0.03371 0.03530 0.03961 0.04325 0.04675 0.04872 0.04985 0.05038 0.05266 0.05323 0.05710 0.05734 0.06007 0.06057 0.06109 0.06299 0.06336 0.06574 0.06826 0.06905 0.07075 0.07104 0.07153 0.07651 0.08238 0.08394 0.09416 0.09672 0.10609 0.12929 0.13623 0.13986 0.15975 0.16179 0.19539 0.19671 0.21149 0.21528 0.23866 0.24746 0.24907 0.25168 0.25979 0.27482 0.27784 0.28014 0.28492 0.29265 0.29474 0.30842 0.32659 0.33084 0.33825 0.33882 0.33991 0.34014 0.34094 0.34135 0.34196 0.34229 0.34259 0.34275 0.34294 0.34382 0.34746 0.34832 0.35529 0.36332 0.37057 0.42562 0.45259 0.48996 0.51249 0.52800 0.53267 0.56599 0.88604 0.94152 0.96447 RFO step: Lambda=-1.79690394D-07. 1 2 3 0.00171817 0.00000216 0.00000000 0.00000168 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D98 D99 D100 D101 2.76441 1.87047 2.41068 2.64286 1.88110 2.35844 2.45601 2.79319 2.80702 2.59862 2.56144 2.82795 2.81029 2.93537 2.89990 2.08236 2.93741 2.92057 2.08324 2.93116 2.08333 2.08723 2.91931 2.08429 2.08884 2.09690 2.93864 2.08939 2.08142 2.92392 2.08207 2.08357 2.08209 2.09096 1.91312 1.91196 1.96885 2.07253 2.23998 2.18176 2.10742 1.99347 1.98996 1.80055 1.93374 1.93198 1.95443 1.96886 1.87500 1.77588 1.93043 1.88853 1.94771 1.97810 1.93615 1.80498 1.96730 1.90455 1.98820 1.89274 1.90231 1.80966 1.94743 1.93036 1.94182 1.92223 1.91071 1.99188 1.87671 1.93204 1.81371 1.92048 1.92464 1.82381 1.90570 1.94843 1.93348 1.95737 1.89434 2.11688 2.10394 2.06194 1.81677 1.90336 1.96408 1.91707 1.95322 1.90727 1.79165 1.92033 1.91193 1.98103 1.95818 1.89801 2.14380 1.91929 2.21938 -1.32442 2.95690 0.85351 0.03328 3.13673 -0.24920 1.84520 -2.35972 2.83292 -1.35586 0.72240 -0.14450 -2.23613 1.91565 3.06358 0.97195 -1.15946 0.04307 -3.12986 3.11475 -0.05817 0.03198 3.13624 2.90264 -1.30928 0.81477 -0.20377 1.86749 -2.29164 2.99017 0.87616 -1.20950 -0.18495 -2.29896 1.89857 0.53733 2.69252 -1.47464 -1.54280 0.61239 2.72842 2.62258 -1.50542 0.61061 2.81534 -0.36647 -1.46801 1.63337 0.70304 -2.47877 0.50779 -1.56138 2.62719 -1.55109 2.66292 0.56830 2.53114 0.46198 -1.63264 -1.12871 2.04397 0.83493 -2.27557 3.05872 -0.05178 -2.67261 -0.63397 1.42651 1.46921 -2.77534 -0.71485 -0.65223 1.38641 -2.83630 2.59667 0.47916 -1.57845 -1.59106 2.57461 0.51700 0.53090 -1.58661 2.63896 -0.63859 1.40674 -2.75708 1.41158 -2.82627 -0.70690 -2.75207 -0.70674 1.41263 0.49706 2.56894 -1.55390 -1.53874 0.53314 2.69349 2.62276 -1.58854 0.57180 0.00000 -0.00001 -0.00012 -0.00009 -0.00001 -0.00004 -0.00016 -0.00001 -0.00002 0.00004 0.00015 -0.00004 0.00002 -0.00003 -0.00002 0.00000 -0.00006 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 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 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00012 -0.00014 -0.00002 -0.00003 0.00013 -0.00009 -0.00006 0.00006 0.00024 -0.00005 0.00016 -0.00014 0.00008 0.00000 -0.00007 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00000 0.00017 -0.00008 0.00000 0.00001 -0.00009 -0.00004 0.00004 -0.00004 0.00004 0.00005 0.00000 -0.00005 0.00006 -0.00004 0.00007 -0.00007 0.00004 -0.00004 0.00004 -0.00005 -0.00002 -0.00009 0.00001 0.00017 -0.00010 0.00002 0.00005 0.00002 0.00006 -0.00004 -0.00005 -0.00002 0.00013 -0.00003 0.00002 0.00002 -0.00012 -0.00001 -0.00010 -0.00009 -0.00010 0.00008 0.00009 0.00015 0.00024 -0.00006 0.00004 -0.00021 -0.00005 0.00004 -0.00002 0.00018 -0.00016 0.00018 0.00017 -0.00042 0.00006 -0.00006 0.00008 0.00018 -0.00016 -0.00009 -0.00021 0.00017 0.00010 0.00008 0.00003 -0.00011 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0.00012 0.00015 0.00012 0.00014 0.00017 0.00014 0.00013 0.00018 0.00017 0.00018 0.00017 0.00039 -0.00005 0.00003 0.00054 0.00010 0.00018 0.00043 -0.00001 0.00007 -0.00071 -0.00120 -0.00089 -0.00139 -0.00088 -0.00138 0.00019 0.00023 0.00028 0.00014 0.00018 0.00023 0.00018 0.00022 0.00027 -0.00054 -0.00051 -0.00058 -0.00062 -0.00059 -0.00066 -0.00061 -0.00057 -0.00064 0.00021 0.00048 0.00040 0.00051 0.00078 0.00070 0.00056 0.00083 0.00075 -0.00082 -0.00089 -0.00084 -0.00113 -0.00121 -0.00115 -0.00093 -0.00100 -0.00094 0.00010 -0.00001 -0.00017 -0.00020 -0.00002 -0.00004 -0.00003 -0.00012 -0.00003 0.00013 0.00037 -0.00007 0.00021 -0.00020 0.00008 -0.00001 -0.00032 -0.00011 -0.00001 0.00003 -0.00001 -0.00002 0.00006 0.00000 -0.00006 -0.00005 -0.00001 -0.00006 0.00000 0.00012 -0.00007 0.00000 0.00003 -0.00012 -0.00004 0.00017 -0.00007 -0.00002 0.00016 -0.00003 -0.00012 0.00014 -0.00004 0.00008 -0.00004 0.00001 0.00000 0.00004 -0.00008 -0.00008 -0.00012 0.00007 0.00000 -0.00010 0.00020 0.00010 0.00004 0.00005 -0.00007 -0.00011 -0.00001 0.00023 -0.00007 -0.00003 -0.00016 0.00003 0.00001 -0.00016 -0.00004 -0.00017 0.00010 0.00013 0.00016 0.00022 0.00006 -0.00014 0.00013 -0.00026 0.00000 0.00004 -0.00011 0.00008 0.00038 0.00032 -0.00051 0.00015 -0.00027 -0.00002 0.00013 -0.00014 -0.00013 -0.00034 0.00037 0.00010 0.00005 0.00007 -0.00012 -0.00006 -0.00007 -0.00014 -0.00001 -0.00001 -0.00107 -0.00105 -0.00116 0.00013 0.00015 0.00003 0.00148 0.00157 0.00162 0.00015 0.00024 0.00029 -0.00012 0.00022 0.00127 0.00162 -0.00012 -0.00024 -0.00226 -0.00236 -0.00214 -0.00214 -0.00223 -0.00202 0.00298 0.00337 0.00342 0.00286 0.00326 0.00331 0.00021 0.00021 0.00026 0.00021 0.00021 0.00026 0.00028 0.00029 0.00034 0.00027 0.00028 0.00034 0.00034 0.00034 0.00034 0.00051 0.00021 0.00025 0.00070 0.00040 0.00044 0.00050 0.00020 0.00025 -0.00057 -0.00092 -0.00074 -0.00108 -0.00071 -0.00105 0.00078 0.00072 0.00102 0.00071 0.00064 0.00094 0.00084 0.00077 0.00108 -0.00145 -0.00129 -0.00158 -0.00148 -0.00132 -0.00161 -0.00155 -0.00139 -0.00168 0.00109 0.00161 0.00147 0.00135 0.00186 0.00173 0.00127 0.00178 0.00164 -0.00235 -0.00261 -0.00245 -0.00298 -0.00324 -0.00308 -0.00288 -0.00314 -0.00298 2.76451 1.87046 2.41051 2.64266 1.88108 2.35840 2.45598 2.79307 2.80699 2.59874 2.56181 2.82788 2.81050 2.93517 2.89998 2.08235 2.93708 2.92046 2.08323 2.93119 2.08332 2.08721 2.91938 2.08429 2.08878 2.09685 2.93864 2.08934 2.08143 2.92403 2.08200 2.08357 2.08212 2.09084 1.91309 1.91213 1.96878 2.07251 2.24014 2.18174 2.10730 1.99361 1.98993 1.80063 1.93371 1.93199 1.95443 1.96890 1.87492 1.77580 1.93030 1.88860 1.94771 1.97801 1.93635 1.80508 1.96734 1.90460 1.98813 1.89263 1.90230 1.80989 1.94736 1.93033 1.94166 1.92226 1.91072 1.99172 1.87667 1.93188 1.81382 1.92061 1.92480 1.82404 1.90576 1.94829 1.93362 1.95710 1.89435 2.11692 2.10383 2.06202 1.81714 1.90368 1.96357 1.91722 1.95295 1.90725 1.79178 1.92018 1.91180 1.98069 1.95856 1.89811 2.14385 1.91936 2.21925 -1.32448 2.95684 0.85337 0.03327 3.13671 -0.25027 1.84415 -2.36089 2.83305 -1.35571 0.72243 -0.14302 -2.23456 1.91727 3.06373 0.97219 -1.15917 0.04295 -3.12963 3.11602 -0.05656 0.03186 3.13600 2.90038 -1.31164 0.81263 -0.20591 1.86526 -2.29366 2.99315 0.87953 -1.20607 -0.18208 -2.29570 1.90188 0.53754 2.69273 -1.47438 -1.54259 0.61260 2.72868 2.62286 -1.50514 0.61094 2.81562 -0.36619 -1.46767 1.63371 0.70338 -2.47843 0.50830 -1.56117 2.62744 -1.55040 2.66332 0.56874 2.53165 0.46218 -1.63240 -1.12928 2.04305 0.83419 -2.27666 3.05802 -0.05283 -2.67182 -0.63326 1.42753 1.46992 -2.77470 -0.71391 -0.65138 1.38718 -2.83521 2.59523 0.47787 -1.58003 -1.59254 2.57329 0.51539 0.52935 -1.58801 2.63728 -0.63750 1.40835 -2.75561 1.41293 -2.82441 -0.70518 -2.75080 -0.70496 1.41427 0.49471 2.56633 -1.55635 -1.54173 0.52990 2.69041 2.61988 -1.59168 0.56882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000024 0.008817 0.001718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.659940e-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 1 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 16 16 16 17 17 13 32 15 18 33 18 8 9 12 15 8 10 17 11 18 19 14 15 20 13 21 22 13 23 24 25 16 26 27 17 28 29 30 31 1.4629 0.9898 1.2757 1.3985 0.9954 1.248 1.2997 1.4781 1.4854 1.3751 1.3555 1.4965 1.4871 1.5533 1.5346 1.1019 1.5544 1.5455 1.1024 1.5511 1.1024 1.1045 1.5448 1.103 1.1054 1.1096 1.5551 1.1057 1.1014 1.5473 1.1018 1.1026 1.1018 1.1065 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 18 9 9 12 8 8 10 5 6 6 6 11 11 18 7 7 7 14 14 15 9 9 9 13 13 21 6 6 6 13 13 23 1 1 1 11 11 12 10 10 10 16 16 26 2 2 6 14 14 14 17 17 28 7 7 7 16 16 30 3 3 4 1 3 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 32 33 12 15 15 10 17 17 7 11 18 19 18 19 19 14 15 20 15 20 20 13 21 22 21 22 22 13 23 24 23 24 24 11 12 25 12 25 25 16 26 27 26 27 27 6 10 10 17 28 29 28 29 29 16 30 31 30 31 31 4 9 9 109.614 109.5475 112.8069 118.7471 128.3416 125.0057 120.7462 114.2173 114.0166 103.1642 110.7953 110.6943 111.9806 112.8072 107.4295 101.7502 110.6054 108.2046 111.5957 113.3369 110.9332 103.4175 112.7179 109.1225 113.9152 108.4461 108.9941 103.6859 111.5794 110.6016 111.2583 110.1359 109.4754 114.1264 107.5275 110.6979 103.9182 110.0355 110.2735 104.4969 109.1886 111.6367 110.7805 112.1489 108.5377 121.2881 120.5467 118.1405 104.0931 109.0546 112.5335 109.8401 111.9114 109.2782 102.6537 110.0266 109.5453 113.5048 112.1955 108.7482 122.8305 109.9673 127.1609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 32 32 32 33 33 12 12 12 15 15 15 9 9 9 15 15 15 9 9 12 12 10 17 8 8 8 17 17 17 8 8 8 10 10 10 6 6 6 18 18 18 19 19 19 6 6 11 11 19 19 7 7 7 15 15 15 20 20 20 7 7 14 14 20 20 9 9 9 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 10 10 10 26 26 26 27 27 27 14 14 14 28 28 28 29 29 1 1 1 3 3 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 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 13 13 13 18 18 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 8 8 10 10 10 10 10 10 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 12 25 4 9 11 18 19 11 18 19 13 23 24 13 23 24 2 10 2 10 5 5 14 15 20 14 15 20 16 30 31 16 30 31 13 21 22 13 21 22 13 21 22 3 4 3 4 3 4 16 26 27 16 26 27 16 26 27 2 6 2 6 2 6 1 12 25 1 12 25 1 12 25 1 11 25 1 11 25 1 11 25 17 28 29 17 28 29 17 28 29 7 30 31 7 30 31 7 30 -75.8835 169.4181 48.9026 1.9067 179.7214 -14.2781 105.7222 -135.2022 162.3145 -77.6851 41.3905 -8.2792 -128.1211 109.7584 175.5302 55.6883 -66.4322 2.4677 -179.3276 178.4621 -3.3331 1.8323 179.6934 166.3092 -75.0163 46.6828 -11.6751 106.9993 -131.3015 171.3243 50.2002 -69.299 -10.5966 -131.7208 108.78 30.7869 154.27 -84.4904 -88.3959 35.0872 156.3267 150.2625 -86.2544 34.9851 161.3072 -20.997 -84.1107 93.585 40.2813 -142.0229 29.0942 -89.4604 150.5267 -88.8711 152.5743 32.5614 145.0239 26.4693 -93.5436 -64.6705 117.1109 47.8379 -130.3807 175.252 -2.9667 -153.1292 -36.324 81.733 84.1797 -159.0151 -40.9581 -37.3699 79.4353 -162.5077 148.7783 27.4539 -90.4386 -91.1613 147.5143 29.6218 30.4181 -90.9063 151.2012 -36.5886 80.6003 -157.9689 80.8777 -161.9334 -40.5026 -157.6821 -40.4932 80.9376 28.4792 147.1895 -89.032 -88.1634 30.5469 154.3254 150.2728 -91.0169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.12409999999988 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2.310930 3.676165 2.871688 3.325602 0.000000 6.208176 3.041954 6.701130 5.833458 2.227191 3.518924 0.000000 5.968755 3.845859 7.187177 6.565063 1.299667 3.894861 1.355457 0.000000 3.736535 2.756688 2.403445 2.495239 4.431050 1.478094 4.757081 5.037479 0.000000 5.409757 2.453560 5.739764 4.523716 2.743436 2.506838 1.496487 2.530608 3.872001 0.000000 2.529988 4.216311 3.184423 3.388099 4.747587 2.375578 5.668100 5.664899 1.553329 4.839967 0.000000 2.426449 3.720395 4.665215 3.603312 3.254586 1.485411 4.030270 4.157837 2.468468 3.032855 2.438274 0.000000 1.462861 4.650721 4.230704 3.534105 4.510026 2.383026 5.495390 5.527559 2.436579 4.504546 1.551104 1.544834 0.000000 6.702549 2.968966 6.316782 4.852304 4.190923 3.671744 2.367081 3.680090 4.893241 1.554408 6.039088 4.291566 5.684977 0.000000 4.878536 1.275674 4.255859 3.404249 3.145115 1.375128 2.501187 3.230447 2.455778 1.545498 3.664984 2.575210 3.735715 2.563812 0.000000 7.831924 3.154240 6.930775 5.857402 4.565549 4.580875 2.369335 3.668643 5.640127 2.458575 6.914060 5.428521 6.816456 1.555063 3.249485 0.000000 7.655812 3.588854 7.506887 6.641591 3.615512 4.718857 1.487142 2.471823 5.856190 2.505364 6.948573 5.398284 6.855056 2.446228 3.479100 1.547270 0.000000 4.645075 3.169661 1.398541 1.248033 5.743257 2.479964 5.656211 6.206443 1.534562 4.547456 2.559707 3.427938 3.220163 5.160223 3.158979 5.974742 6.550389 0.000000 4.528856 2.544576 2.492098 3.255716 4.484589 2.133116 4.750388 4.950480 1.101938 4.149102 2.225779 3.303087 3.383365 5.167107 2.654534 5.619416 5.736392 2.140598 0.000000 4.778075 3.349334 6.110509 4.707097 2.590301 2.595026 2.117912 2.755062 4.071349 1.102403 4.726935 2.527979 4.062338 2.233631 2.195745 3.384512 3.289073 4.815663 4.555624 0.000000 3.043721 4.978081 2.914707 3.530347 5.842966 3.332427 6.715463 6.748177 2.225065 5.835143 1.102449 3.420676 2.237799 6.934725 4.582407 7.815179 7.948736 2.685336 2.778658 5.745661 0.000000 2.626686 4.513610 3.937822 4.396429 4.382320 2.818258 5.630768 5.376593 2.181020 5.071668 1.104513 2.816542 2.170262 6.422987 3.976451 7.154711 6.958094 3.468697 2.422858 4.963714 1.796657 0.000000 2.958078 4.118892 5.226171 3.688618 3.724362 2.151302 4.157668 4.484683 3.271886 2.965591 3.362517 1.102960 2.199681 3.962971 2.915189 5.306260 5.425241 3.878323 4.178452 2.232837 4.223753 3.875310 0.000000 2.474596 4.128963 5.490727 4.655042 2.444099 2.140970 3.761604 3.549125 3.141576 3.138047 2.945515 1.105364 2.187240 4.580113 2.963142 5.569649 5.227941 4.348016 3.737203 2.534274 3.995576 2.908761 1.803136 0.000000 2.125718 5.035494 4.128487 3.081307 5.404369 2.896773 6.114295 6.332146 2.858082 4.932065 2.194663 2.192199 1.109631 5.884901 4.178613 7.137953 7.387167 3.093192 3.922109 4.480363 2.484221 3.077320 2.388541 3.064166 0.000000 7.019023 4.040217 7.223051 5.555271 4.544587 4.394195 2.854470 4.051079 5.719408 2.183673 6.716970 4.701792 6.136041 1.105658 3.464484 2.204705 2.868835 5.990049 6.102041 2.401329 7.631579 7.105975 4.160858 4.917801 6.282471 0.000000 6.750122 2.880641 5.733234 4.116076 4.953635 3.628632 3.307292 4.592912 4.661250 2.211768 5.891832 4.367839 5.583149 1.101440 2.651584 2.218762 3.410889 4.602823 5.014876 2.819159 6.666537 6.441437 3.988078 4.900823 5.601509 1.791650 0.000000 7.936238 2.577642 6.294484 5.496585 4.899115 4.462715 2.851683 4.066813 5.275603 2.853982 6.675560 5.557648 6.809997 2.179644 3.098462 1.101782 2.182921 5.505865 5.106964 3.915479 7.497194 6.931270 5.584973 5.792607 7.124410 3.085852 2.436878 0.000000 8.812520 4.165798 7.826559 6.649066 5.526165 5.610680 3.308878 4.557930 6.670237 3.427044 7.958599 6.400972 7.799061 2.224418 4.302005 1.102579 2.209746 6.884555 6.671094 4.229526 8.840231 8.237149 6.164673 6.558624 8.049999 2.474077 2.734293 1.797707 0.000000 8.179550 3.783539 7.696224 7.144123 3.946285 5.186599 2.132555 2.724925 6.143895 3.310093 7.267918 6.004918 7.381238 3.384104 3.943357 2.228858 1.101794 6.896742 5.825621 4.163894 8.242125 7.168848 6.194748 5.779462 7.991143 3.933718 4.226720 2.421555 2.802683 0.000000 8.200699 4.639265 8.516642 7.501073 4.013347 5.537349 2.130004 2.844203 6.777516 3.157997 7.771971 6.006599 7.519828 2.960775 4.381667 2.216272 1.106487 7.491905 6.732760 3.681381 8.804622 7.760446 5.909259 5.741589 8.044743 2.975528 4.006713 3.083740 2.445852 1.794976 0.000000 0.989808 6.613268 5.700601 5.288566 5.740360 4.351524 7.163557 6.937986 4.235830 6.317958 2.851343 3.293769 2.022816 7.561248 5.687912 8.714858 8.599615 4.962271 5.030656 5.707747 3.005880 3.011468 3.760357 3.454424 2.336396 7.888503 7.522694 8.770217 9.693069 9.109923 9.168561 0.000000 6.246165 4.541981 0.995437 2.410996 7.596327 4.418297 7.376739 7.976242 3.279336 6.329364 4.032937 5.370933 4.918046 6.713257 4.910838 7.348599 8.086203 1.969368 3.444276 6.711133 3.661188 4.865298 5.789951 6.278681 4.621341 7.591864 5.995410 6.685214 8.159765 8.310502 9.087415 6.342637 0.000000 0.6248312 0.2949756 0.2305851 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= 205 205 205 205 205 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 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= 8692 LenP2D= 28545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.44D-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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -928.746849316034 -928.774061227682 -0.027211911648 -926.771904868504 2.002156359177 -928.936330325447 -2.164425456943 -929.113504175826 -0.177173850378 -929.150488473452 -0.036984297626 -929.166974482828 -0.016486009376 -929.169217401615 -0.002242918787 -929.169402524631 -0.000185123016 -929.169480111849 -0.000077587218 -929.169550557746 -0.000070445897 -929.169608250287 -0.000057692541 -929.169618476967 -0.000010226679 -929.169623250040 -0.000004773073 -929.169570965552 0.000052284488 -929.169571216127 -0.000000250575 -929.169571210627 0.000000005500 -929.169571361178 -0.000000150551 -929.169571393196 -0.000000032017 -929.169571393660 -0.000000000464 -929.169571393662 -0.000000000002 -929.169571393739 -0.000000000077 -929.169571393737 0.000000000002 -929.169571394 23 9.268178113513e+02 -5.070524855698e+03 1.767356310091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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. 1.52287174e+00 2.41096474e-01 1.68706087e+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 7 7 7 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 -0.008802901 0.031971292 0.003893029 0.005382663 -0.042300185 -0.022643135 0.012421134 -0.010903486 -0.022290652 -0.001986692 -0.008796155 0.044457893 0.045383634 0.017744417 -0.069450971 -0.006532565 0.005611313 -0.005939964 -0.005786107 -0.035425937 0.091479158 -0.066423617 0.034982302 -0.035246955 -0.011797934 -0.007635629 -0.011249735 0.016805654 -0.007017251 -0.003189687 0.007619187 -0.004142802 -0.003732568 -0.012214227 0.006774378 0.008353407 -0.001107009 -0.013701249 -0.002889891 0.000887166 0.003221929 0.018102824 0.026150579 0.025256930 0.009680691 -0.004107174 -0.012371818 0.005718818 -0.015276287 -0.000986204 0.010402939 -0.001093455 0.004691483 -0.021430919 0.001424554 -0.003935110 -0.004260865 0.000211486 0.008502575 -0.003807225 0.005100997 -0.004404913 -0.001273127 -0.003074413 0.004337839 -0.001983343 -0.000481817 0.001868203 0.006962250 0.002036025 0.011727799 -0.000735421 0.000812214 -0.008535127 0.005806322 0.001706772 0.004145925 0.003936065 0.005850636 -0.000956691 -0.000868824 -0.000651952 -0.003847976 -0.001907133 -0.003925559 -0.000617936 0.004488464 -0.001966354 0.000678355 -0.006649925 -0.005343109 0.008301940 0.000762448 0.015560158 0.005793424 -0.000587382 0.003218313 -0.010031639 0.006093415 0.091479158 0.018887198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -929.254356861001 -929.254402288243 -0.000045427242 -929.254398485985 0.000003802258 -929.254402840221 -0.000004354236 -929.254402963066 -0.000000122845 -929.254403029518 -0.000000066452 -929.254403048935 -0.000000019417 -929.254403049250 -0.000000000315 -929.254403049336 -0.000000000086 -929.254403049321 0.000000000015 -929.254403049 10 9.251799677543e+02 -5.029940711310e+03 1.748309000507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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 V V V V V V V V V V V V V V V 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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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 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 1.13236 0.85944 0.94733 0.91394 1.05193 1.05436 1.32947 0.27342 0.35178 0.52061 1.13251 0.85919 0.97016 0.86445 1.27860 1.02788 1.07240 0.44602 0.24070 0.38769 1.13237 0.85936 0.95485 0.88905 1.18084 1.07312 1.19067 0.42061 0.29611 0.41309 1.13255 0.85914 0.97849 0.84987 1.10666 1.21413 1.05288 0.39493 0.43232 0.20447 1.13271 0.85897 0.98385 0.93667 1.00234 1.08040 1.21884 0.25762 0.37708 0.45058 1.15921 0.83100 0.82282 0.69877 0.97833 0.97515 1.12452 0.10281 0.11484 0.34721 1.15946 0.83074 0.85382 0.67515 0.97292 1.03066 0.99885 0.17250 0.21778 0.18386 1.16042 0.82970 0.95485 0.84947 1.01667 0.80160 0.88593 0.12442 0.13590 0.19546 1.17432 0.81407 0.73552 0.60297 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0.14713 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 N N N 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 -0.434638 -0.279595 -0.410079 -0.225436 -0.299044 -0.154645 -0.095749 0.045575 -0.144873 -0.217290 -0.501619 -0.389957 -0.145554 -0.478979 0.273480 -0.458918 -0.350303 0.182562 0.315053 0.285003 0.242618 0.259632 0.228203 0.300618 0.235765 0.231046 0.258589 0.279177 0.228671 0.257775 0.235662 0.346539 0.380713 0.00000 8.64578477e-01 -4.79335260e-01 1.11712841e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1975 -1.2183 2.8395 3.7916 -76.5374 -114.3300 -108.1165 5.3977 -11.8250 5.9473 23.1239 -14.6687 -8.4552 5.3977 -11.8250 5.9473 30.6726 -89.7591 -53.4514 34.9727 -20.8141 0.6669 -19.2433 -9.0453 5.0376 -12.5525 -3280.5462 -1512.4468 -669.2878 149.9034 103.7054 -82.1904 144.7734 137.9323 160.9621 -741.7539 -793.9842 -393.2578 42.1210 53.7590 51.4282 0 -929.254403 7.571E-9 5.012E-5 17.1920629,-10.9058347,-6.2862282,4.0130464,-8.7915651,4.4216351 C01 [X(C10H15N3O5)] 0.8645785 -0.4793353 1.1171284 @ 0.000011439 0.000003199 -0.000013341 -0.000006655 0.000111462 0.000064523 -0.000042489 0.000044568 0.000067443 0.000004641 0.000014123 -0.000036473 -0.000128442 -0.000089554 0.000043895 0.000029111 0.000026012 0.000021044 0.000055199 -0.000110179 0.000153396 0.000109289 0.000197910 -0.000154318 0.000018688 0.000036610 0.000014376 -0.000002063 -0.000058899 -0.000018955 -0.000030346 -0.000029814 -0.000012462 0.000000480 -0.000005072 -0.000050033 0.000010528 -0.000023320 0.000019763 -0.000053684 0.000103782 -0.000023451 -0.000073851 -0.000084952 -0.000057095 0.000100509 -0.000000230 -0.000053577 -0.000081134 -0.000017108 0.000054471 0.000017851 -0.000070067 -0.000032095 0.000000624 -0.000008065 -0.000000220 -0.000002172 0.000002658 0.000010633 -0.000000786 -0.000001868 0.000000028 0.000005482 -0.000004285 0.000002427 0.000018355 -0.000002906 0.000000761 0.000002721 -0.000025772 0.000013615 0.000000788 0.000014091 -0.000013286 0.000028646 -0.000022843 0.000004473 0.000009685 -0.000013143 -0.000009657 -0.000032871 -0.000004328 0.000028396 -0.000004173 0.000033963 0.000023288 0.000028118 -0.000012762 0.000000233 0.000014077 0.000004649 -0.000022629 -0.000004295 -0.000010837 -0.000012873 -0.000003271 0.000002976 -0.000012298 242.12409999999988 AuxInfo=1/0/N:16,14,17,11,12,13,10,9,15,18,8,6,7,1,2,3,4,5/CRV:9.3,10.3,11.2,15.1,17.1,18.1/rA:33OO1OO1O1NNN2CCCCCCC3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s9;s6;s1s11s12;s10;s2s6s10;s14;s7s16;s3s4s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000128887 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H15N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.12409999999988 0 1 AuxInfo=1/0/N:16,14,17,11,12,13,10,9,15,18,8,6,7,1,2,3,4,5/CRV:9.3,10.3,11.2,15.1,17.1,18.1/rA:33OO1OO1O1NNN2CCCCCCC3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s9;s6;s1s11s12;s10;s2s6s10;s14;s7s16;s3s4s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7656.inp" -scrdir="/scratch/" chk=000128887-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 000128887 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 14 14 14 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 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 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 2 2 2 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 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| 0.000245 0.000074 0.090226 0.020613 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.541324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.1973108670 210 492 210 68 68 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 0 242.12409999999988 AuxInfo=1/0/N:16,14,17,11,12,13,10,9,15,18,8,6,7,1,2,3,4,5/CRV:9.3,10.3,11.2,15.1,17.1,18.1/rA:33OO1OO1O1NNN2CCCCCCC3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s9;s6;s1s11s12;s10;s2s6s10;s14;s7s16;s3s4s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.879373 0.000000 5.538441 3.947090 0.000000 4.974253 3.549703 2.325100 0.000000 4.773681 4.018189 6.753774 6.164140 0.000000 3.596238 2.310931 3.676165 2.871689 3.325602 0.000000 6.208176 3.041954 6.701130 5.833458 2.227191 3.518924 0.000000 5.968754 3.845859 7.187177 6.565064 1.299667 3.894861 1.355457 0.000000 3.736534 2.756689 2.403445 2.495239 4.431051 1.478095 4.757081 5.037479 0.000000 5.409757 2.453560 5.739764 4.523716 2.743436 2.506838 1.496486 2.530608 3.872001 0.000000 2.529988 4.216311 3.184423 3.388099 4.747587 2.375578 5.668101 5.664899 1.553329 4.839966 0.000000 2.426449 3.720395 4.665216 3.603313 3.254585 1.485411 4.030270 4.157837 2.468468 3.032855 2.438274 0.000000 1.462861 4.650722 4.230704 3.534105 4.510026 2.383026 5.495390 5.527559 2.436579 4.504547 1.551103 1.544835 0.000000 6.702548 2.968965 6.316782 4.852305 4.190922 3.671744 2.367081 3.680090 4.893241 1.554408 6.039088 4.291566 5.684977 0.000000 4.878536 1.275675 4.255859 3.404249 3.145115 1.375128 2.501187 3.230447 2.455778 1.545498 3.664984 2.575210 3.735716 2.563812 0.000000 7.831925 3.154240 6.930776 5.857403 4.565550 4.580876 2.369335 3.668644 5.640128 2.458575 6.914060 5.428521 6.816457 1.555064 3.249486 0.000000 7.655811 3.588854 7.506886 6.641591 3.615512 4.718857 1.487142 2.471823 5.856190 2.505364 6.948573 5.398284 6.855056 2.446227 3.479100 1.547270 0.000000 4.645075 3.169661 1.398542 1.248033 5.743257 2.479964 5.656211 6.206443 1.534562 4.547455 2.559707 3.427939 3.220163 5.160223 3.158979 5.974742 6.550388 0.000000 4.528855 2.544577 2.492097 3.255716 4.484589 2.133117 4.750389 4.950480 1.101938 4.149102 2.225779 3.303087 3.383365 5.167107 2.654534 5.619417 5.736393 2.140597 0.000000 4.778075 3.349334 6.110509 4.707098 2.590301 2.595026 2.117912 2.755062 4.071349 1.102403 4.726935 2.527979 4.062339 2.233630 2.195744 3.384512 3.289072 4.815663 4.555624 0.000000 3.043721 4.978081 2.914708 3.530348 5.842966 3.332427 6.715463 6.748177 2.225065 5.835144 1.102449 3.420677 2.237799 6.934725 4.582408 7.815180 7.948736 2.685337 2.778658 5.745662 0.000000 2.626686 4.513610 3.937822 4.396429 4.382320 2.818257 5.630767 5.376593 2.181020 5.071667 1.104513 2.816542 2.170261 6.422986 3.976451 7.154711 6.958094 3.468697 2.422857 4.963714 1.796657 0.000000 2.958078 4.118891 5.226171 3.688618 3.724362 2.151301 4.157668 4.484682 3.271885 2.965590 3.362517 1.102959 2.199682 3.962970 2.915189 5.306260 5.425240 3.878323 4.178451 2.232837 4.223753 3.875309 0.000000 2.474596 4.128963 5.490728 4.655043 2.444098 2.140970 3.761604 3.549125 3.141576 3.138047 2.945515 1.105365 2.187241 4.580113 2.963142 5.569649 5.227941 4.348016 3.737203 2.534274 3.995577 2.908761 1.803136 0.000000 2.125719 5.035495 4.128488 3.081307 5.404369 2.896773 6.114296 6.332146 2.858082 4.932065 2.194663 2.192200 1.109631 5.884901 4.178614 7.137954 7.387168 3.093192 3.922109 4.480363 2.484221 3.077320 2.388542 3.064167 0.000000 7.019023 4.040217 7.223052 5.555272 4.544587 4.394195 2.854470 4.051079 5.719409 2.183674 6.716971 4.701792 6.136042 1.105658 3.464484 2.204705 2.868835 5.990049 6.102042 2.401329 7.631580 7.105975 4.160858 4.917802 6.282472 0.000000 6.750122 2.880641 5.733233 4.116076 4.953635 3.628632 3.307291 4.592912 4.661250 2.211768 5.891832 4.367839 5.583149 1.101441 2.651584 2.218762 3.410889 4.602823 5.014876 2.819160 6.666538 6.441436 3.988078 4.900824 5.601509 1.791651 0.000000 7.936237 2.577641 6.294483 5.496585 4.899115 4.462715 2.851682 4.066813 5.275603 2.853982 6.675560 5.557648 6.809997 2.179644 3.098462 1.101782 2.182921 5.505865 5.106965 3.915478 7.497195 6.931269 5.584972 5.792607 7.124410 3.085851 2.436878 0.000000 8.812520 4.165797 7.826559 6.649066 5.526165 5.610680 3.308877 4.557930 6.670238 3.427045 7.958599 6.400972 7.799062 2.224419 4.302005 1.102578 2.209746 6.884554 6.671095 4.229526 8.840231 8.237149 6.164673 6.558625 8.050000 2.474077 2.734293 1.797707 0.000000 8.179550 3.783539 7.696223 7.144123 3.946285 5.186599 2.132555 2.724925 6.143895 3.310093 7.267918 6.004918 7.381238 3.384104 3.943356 2.228858 1.101794 6.896741 5.825621 4.163893 8.242125 7.168848 6.194746 5.779461 7.991143 3.933717 4.226720 2.421555 2.802682 0.000000 8.200699 4.639265 8.516642 7.501074 4.013347 5.537349 2.130004 2.844203 6.777516 3.157997 7.771971 6.006599 7.519829 2.960775 4.381667 2.216272 1.106487 7.491905 6.732760 3.681381 8.804622 7.760446 5.909259 5.741589 8.044744 2.975528 4.006714 3.083741 2.445852 1.794975 0.000000 0.989809 6.613268 5.700601 5.288565 5.740359 4.351523 7.163557 6.937986 4.235830 6.317958 2.851342 3.293769 2.022815 7.561248 5.687912 8.714858 8.599615 4.962271 5.030656 5.707747 3.005880 3.011468 3.760357 3.454424 2.336396 7.888503 7.522694 8.770216 9.693069 9.109922 9.168561 0.000000 6.246165 4.541982 0.995437 2.410995 7.596327 4.418298 7.376739 7.976243 3.279336 6.329364 4.032937 5.370933 4.918046 6.713257 4.910839 7.348599 8.086203 1.969368 3.444276 6.711133 3.661189 4.865298 5.789951 6.278681 4.621341 7.591864 5.995409 6.685214 8.159766 8.310502 9.087416 6.342636 0.000000 C10H15N3O5 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 0 242.12409999999988 AuxInfo=1/0/N:16,14,17,11,12,13,10,9,15,18,8,6,7,1,2,3,4,5/CRV:9.3,10.3,11.2,15.1,17.1,18.1/rA:33OO1OO1O1NNN2CCCCCCC3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s9;s6;s1s11s12;s10;s2s6s10;s14;s7s16;s3s4s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6248312 0.2949756 0.2305851 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= 8692 LenP2D= 28545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.44D-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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -928.819375520620 -928.901844570978 -0.082469050358 -929.012629955289 -0.110785384310 -927.944181553772 1.068448401517 -929.155809937352 -1.211628383581 -929.151179817415 0.004630119938 -929.215378961920 -0.064199144505 -929.250273414222 -0.034894452302 -929.254208142862 -0.003934728640 -929.254349538721 -0.000141395859 -929.254359194928 -0.000009656208 -929.254356608908 0.000002586020 -929.254349859564 0.000006749344 -929.254357413387 -0.000007553823 -929.254357272902 0.000000140485 -929.254357628050 -0.000000355148 -929.254357642237 -0.000000014187 -929.254357643180 -0.000000000944 -929.254357643278 -0.000000000098 -929.254357643271 0.000000000007 -929.254357643307 -0.000000000036 -929.254357643 21 9.251801646993e+02 -5.029940803445e+03 1.748308970235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139751. 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= 9.66D-15 1.00D-09 XBig12= 2.38D+02 6.13D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 1.61D+02 3.44D+00. 99 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 5.08D-01 7.06D-02. 99 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 2.42D-04 1.69D-03. 71 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 4.56D-08 2.25D-05. 6 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 5.98D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 9.66D-15 1.00D-09 XBig12= 1.59D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 476 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.591 10.558 145.647 -1.757 -3.209 112.768 253.320 41.926 287.491 -6.557 -8.182 220.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2414.400S Thu Jul 6 09:04:07 2017 -18.82207 -18.77902 -18.77621 -18.76753 -18.73724 -14.10400 -14.07061 -14.04447 -10.04775 -10.00472 -9.97345 -9.96937 -9.96271 -9.94822 -9.94051 -9.92272 -9.91802 -9.91022 -1.03285 -1.02862 -0.95631 -0.94804 -0.94558 -0.88484 -0.87522 -0.75503 -0.74002 -0.70531 -0.69649 -0.63559 -0.62153 -0.59128 -0.56041 -0.55109 -0.52901 -0.50723 -0.49185 -0.48527 -0.45510 -0.45135 -0.43083 -0.42667 -0.42242 -0.41549 -0.41010 -0.40382 -0.39080 -0.38577 -0.37685 -0.36710 -0.36168 -0.35618 -0.34720 -0.33938 -0.33489 -0.33241 -0.33125 -0.31777 -0.30709 -0.30026 -0.29233 -0.28625 -0.24525 -0.23566 -0.23227 -0.21537 -0.20720 -0.18099 -0.08679 -0.06401 -0.03858 0.01910 0.02674 0.06217 0.07679 0.07770 0.08721 0.09231 0.09930 0.10135 0.10461 0.11206 0.11890 0.12245 0.12657 0.12923 0.14204 0.14981 0.15885 0.16037 0.17050 0.17508 0.17658 0.18670 0.19420 0.19928 0.20532 0.21718 0.22087 0.23231 0.24150 0.24677 0.25161 0.25780 0.27146 0.27390 0.28630 0.29299 0.30846 0.31253 0.32131 0.32833 0.35138 0.35807 0.35912 0.37013 0.37523 0.38389 0.39584 0.39893 0.40365 0.41398 0.42149 0.43335 0.43901 0.44856 0.45111 0.45954 0.46931 0.47770 0.48531 0.49156 0.51419 0.53665 0.53980 0.55908 0.57439 0.58143 0.59119 0.61651 0.63600 0.67904 0.68936 0.69194 0.70475 0.72443 0.74445 0.75358 0.76706 0.78839 0.80863 0.82231 0.82998 0.84234 0.86389 0.86531 0.87871 0.89106 0.91142 0.93135 0.93389 0.94805 0.95818 0.97095 0.98675 1.00004 1.01510 1.02301 1.05614 1.07294 1.08156 1.11024 1.11754 1.13863 1.14389 1.17705 1.18976 1.19850 1.23627 1.24626 1.27436 1.27609 1.35662 1.36549 1.40081 1.46822 1.54852 1.59207 1.63397 1.70813 1.73371 1.77001 22.36116 22.42415 22.49718 22.50527 22.58345 22.59037 22.61121 22.62250 22.64178 22.65463 31.30158 31.46811 31.52186 41.44644 41.48882 41.49530 41.53792 41.58538 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 N N N 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 -0.434635 -0.279574 -0.410053 -0.225441 -0.299074 -0.154820 -0.095817 0.045572 -0.144754 -0.216913 -0.501553 -0.389906 -0.145566 -0.479014 0.273306 -0.458749 -0.350306 0.182500 0.315015 0.284975 0.242600 0.259612 0.228184 0.300606 0.235769 0.231041 0.258557 0.279122 0.228651 0.257754 0.235661 0.346546 0.380702 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 N N N C C C C C C C C C C -0.088089 -0.279574 -0.029351 -0.225441 -0.299074 -0.154820 -0.095817 0.045572 0.170261 0.068062 0.000660 0.138884 0.090202 0.010584 0.273306 0.049024 0.143109 0.182500 0.00000 7.49469486e-01 -7.82315540e-01 1.02531679e+00 1.66590790e+02 1.05575413e+01 1.45646645e+02 -1.75747153e+00 -3.20889958e+00 1.12767689e+02 -21.1087 -10.6744 0.0008 0.0008 0.0009 5.8587 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