Gaussian 09 GINC-KIMIK2075 CBGUSER 000104142 EM64L-G09RevD.01 28-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 316.18099999999976 0 1 AuxInfo=1/0/N:24,23,22,21,18,19,16,15,12,13,10,9,11,17,14,20,7,8,3,2,4,5,6,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s11;s8s10;s2s9;s14;s15;s3s10s16;s12s13;s1s7;s1s4s12;s15;s16;s21;s22s23;s18;s7;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12008.inp" -scrdir="/scratch/" chk=000104142.chk nprocshared=4 mem=3GB #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 000104142 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 7 7 8 9 9 9 10 10 11 12 12 13 14 15 15 16 16 18 19 19 21 21 22 22 23 23 24 19 20 14 17 20 8 8 11 19 26 13 10 11 14 13 17 12 18 20 18 15 16 21 17 22 25 27 28 23 29 24 30 24 31 32 1.4391 1.3561 1.2251 1.2252 1.2239 1.2522 1.252 1.3875 1.4377 1.0118 1.4256 1.4034 1.4169 1.4909 1.3987 1.4785 1.4064 1.3975 1.4834 1.3901 1.4771 1.3929 1.4015 1.4723 1.4008 1.0883 1.0961 1.0944 1.3953 1.0867 1.3947 1.0868 1.3926 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 11 11 19 5 5 6 10 10 11 9 9 13 7 7 9 11 11 18 8 8 10 2 2 9 14 14 16 15 15 17 3 3 10 12 12 13 1 1 1 7 7 27 1 1 4 15 15 23 16 16 24 21 21 24 22 22 23 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 19 26 26 6 13 13 11 14 14 13 17 17 9 12 12 18 20 20 10 18 18 9 15 15 16 21 21 17 22 22 10 16 16 13 25 25 7 27 28 27 28 28 4 12 12 23 29 29 24 30 30 24 31 31 23 32 32 120.6579 117.1919 119.6889 118.8265 122.4777 118.7563 118.7659 119.8392 118.587 121.5718 120.4247 121.3929 118.1824 122.686 118.6945 118.6011 121.0904 120.6547 118.1874 124.2083 115.6747 120.1138 121.3571 118.7963 119.8466 120.6638 119.6508 119.6854 120.2231 120.0802 119.6967 120.5995 120.1141 119.2864 119.9058 120.3024 119.7899 113.7278 108.0424 107.2309 110.8241 109.2857 107.4883 122.0966 116.0503 121.8266 120.15 121.3545 118.4955 120.0182 121.3282 118.6536 120.0492 119.9572 119.9936 120.017 119.9793 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 19 19 19 19 26 26 11 11 11 26 26 26 5 5 6 6 11 11 14 14 10 10 14 14 10 10 11 11 9 9 17 17 9 9 13 13 7 7 9 9 11 11 20 20 11 11 18 18 8 8 10 10 2 2 9 9 14 14 21 21 14 14 16 16 15 15 22 22 15 15 17 17 15 15 29 29 16 16 30 30 21 21 31 31 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 20 20 11 11 11 11 19 19 19 19 19 19 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 12 12 12 12 18 18 18 18 20 20 20 20 18 18 18 18 15 15 15 15 16 16 16 16 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 27 28 4 12 9 12 9 12 1 27 28 1 27 28 10 18 10 18 13 17 13 17 7 12 7 12 2 15 2 15 8 18 8 18 3 16 3 16 18 20 18 20 13 25 13 25 1 4 1 4 12 25 12 25 16 21 16 21 17 22 17 22 23 29 23 29 3 10 3 10 24 30 24 30 24 31 24 31 23 32 23 32 22 32 22 32 37.9494 -85.5265 158.8835 167.8979 -13.9461 -159.9486 21.6345 -3.4736 178.1095 -41.2781 80.6695 -161.0546 162.0376 -76.0148 42.2611 -89.9828 89.3687 89.9978 -90.6506 0.5849 -179.4421 -179.9286 0.0444 179.8775 -1.7042 0.4068 178.8251 -179.9903 0.0578 -0.5132 179.5349 179.9104 0.586 -0.0634 -179.3879 179.942 -0.1218 -0.0844 179.8517 -179.8108 3.2312 1.7067 -175.2513 -0.5631 179.9489 176.4679 -3.0201 -7.3594 170.8021 175.5961 -6.2425 -179.9825 -0.4918 -0.6024 178.8883 179.9629 -0.0043 -0.084 179.9489 0.0059 -179.9713 179.973 -0.0041 179.9679 -0.0253 0.0004 -179.9928 -179.9682 0.0953 0.009 -179.9275 0.0072 179.9977 -179.9701 0.0205 0.0002 -179.9948 179.9936 -0.0013 -0.0065 179.9983 -179.9973 0.0075 0.0028 179.9981 179.9978 -0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 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 32 32 32 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= 12880 NPrTT= 68424 LenC2= 11092 LenP2D= 36188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.15D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00395 0.00763 0.01115 0.01329 0.01446 0.01618 0.01715 0.01782 0.01794 0.01853 0.01889 0.01955 0.02013 0.02079 0.02106 0.02114 0.02119 0.02160 0.02165 0.02174 0.02194 0.03141 0.04105 0.04765 0.05177 0.06664 0.07148 0.08445 0.10903 0.12300 0.14388 0.15583 0.15956 0.15985 0.16000 0.16005 0.18491 0.19860 0.21997 0.22411 0.22510 0.22848 0.23470 0.24377 0.24512 0.24809 0.24850 0.24879 0.24961 0.25067 0.25188 0.25614 0.27554 0.29312 0.30571 0.31107 0.33687 0.33791 0.34317 0.34441 0.35065 0.35192 0.35193 0.35261 0.35312 0.35684 0.36885 0.38223 0.38521 0.40324 0.40729 0.41836 0.41970 0.42707 0.45119 0.45185 0.45710 0.45916 0.46251 0.46479 0.46979 0.48815 0.51224 0.71739 0.77293 0.82515 0.82678 0.89086 0.93135 RFO step: Lambda=-7.70691025D-07. 1 2 0.00088731 0.00000081 0.00000484 0.00000481 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.80039 2.68218 2.43716 2.39535 2.35179 2.43278 2.42893 2.58764 2.74870 1.96293 2.81574 2.69997 2.72907 2.79402 2.67574 2.84710 2.72015 2.65223 2.82323 2.66080 2.80683 2.69149 2.67710 2.81307 2.67583 2.06914 2.09771 2.07650 2.66337 2.06745 2.66370 2.06810 2.68079 2.06911 2.06906 2.02585 2.07653 2.02485 2.16887 2.19016 2.04119 2.04733 2.08542 2.10867 2.08847 2.07598 2.09550 2.10909 2.13540 2.06185 2.08555 2.09048 2.10585 2.08074 2.14257 2.01672 2.12360 2.11450 2.09567 2.07276 2.10751 2.08529 2.09016 2.10889 2.09271 2.08123 2.10667 2.12230 2.05299 2.09641 2.07923 2.10730 1.95082 1.87232 1.84629 1.93972 1.92720 1.92467 2.08224 2.01844 2.17853 2.09540 2.06645 2.12134 2.09493 2.06639 2.12187 2.09705 2.09351 2.09262 2.09603 2.09364 2.09351 0.84858 -1.28187 2.94684 2.81453 -0.41819 -2.90354 0.26810 0.07325 -3.03829 -0.77934 1.31193 -2.82956 2.54161 -1.65030 0.49139 -2.17378 0.99335 1.06399 -2.05207 -0.02435 3.04023 3.07901 -0.13960 3.08797 -0.08408 -0.01584 3.09530 -3.13207 -0.01476 -0.02878 3.08853 -2.99934 0.11518 0.21988 -2.94879 -2.86559 0.22354 0.19751 -2.99655 -3.06469 0.19643 0.10607 -2.91599 -0.01827 -3.13614 3.00552 -0.11235 -0.11020 2.93457 -3.13292 -0.08815 3.02190 -0.14380 -0.09446 3.02303 -3.08217 0.03649 0.08344 -3.08108 0.00608 3.11877 -3.11252 0.00017 -3.12937 0.00943 -0.01047 3.12832 2.93203 -0.15659 -0.18085 3.01371 0.01056 -3.12980 3.12372 -0.01664 0.01007 -3.13543 -3.12864 0.00905 -0.01103 3.13307 3.12929 -0.00979 0.00070 3.13979 -3.13698 0.00210 0.00003 -0.00008 -0.00011 -0.00012 -0.00004 -0.00014 -0.00018 -0.00018 0.00006 0.00002 -0.00025 -0.00002 0.00007 0.00010 -0.00016 -0.00007 -0.00003 0.00003 -0.00012 -0.00019 -0.00007 -0.00006 0.00001 -0.00009 0.00004 -0.00006 -0.00008 -0.00005 -0.00013 -0.00001 -0.00013 -0.00002 -0.00005 -0.00003 -0.00003 -0.00008 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00005 0.00011 -0.00002 -0.00004 0.00007 -0.00001 -0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00005 -0.00008 0.00013 0.00003 -0.00009 0.00005 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00008 -0.00001 0.00009 -0.00002 0.00006 -0.00004 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00037 -0.00016 -0.00006 0.00012 0.00012 0.00009 -0.00004 -0.00007 0.00005 -0.00013 0.00013 0.00003 -0.00020 0.00006 -0.00019 -0.00018 -0.00001 0.00012 -0.00011 -0.00011 -0.00011 -0.00004 0.00007 -0.00020 0.00010 -0.00010 -0.00015 -0.00011 -0.00019 -0.00001 -0.00019 -0.00002 0.00001 -0.00005 -0.00005 -0.00083 -0.00041 0.00010 0.00026 -0.00003 0.00004 -0.00003 -0.00004 -0.00001 0.00004 -0.00014 -0.00018 0.00038 -0.00001 -0.00019 0.00020 -0.00017 0.00008 0.00008 -0.00011 -0.00014 0.00025 -0.00013 -0.00002 0.00018 -0.00013 0.00012 0.00001 0.00000 -0.00005 0.00005 -0.00022 -0.00015 0.00035 -0.00010 0.00009 0.00001 -0.00021 -0.00030 -0.00010 0.00013 0.00021 0.00025 0.00005 0.00012 -0.00012 -0.00002 -0.00007 0.00008 -0.00001 -0.00007 0.00007 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00190 0.00206 0.00197 -0.00148 -0.00099 0.00065 0.00074 0.00016 0.00025 -0.00186 -0.00229 -0.00174 -0.00132 -0.00174 -0.00120 -0.00160 -0.00136 -0.00132 -0.00108 -0.00033 0.00042 -0.00085 -0.00009 0.00031 0.00021 0.00082 0.00072 -0.00036 0.00089 -0.00087 0.00038 0.00041 0.00015 -0.00033 -0.00059 -0.00015 -0.00066 0.00060 0.00009 0.00001 0.00014 0.00010 0.00024 -0.00030 -0.00008 -0.00043 -0.00021 0.00008 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-0.00025 -0.00028 -0.00024 -0.00061 -0.00040 -0.00064 -0.00043 0.00133 0.00133 0.00139 0.00139 0.00070 0.00050 0.00104 0.00084 0.00046 0.00059 -0.00026 -0.00013 -0.00017 0.00020 -0.00029 0.00007 -0.00017 -0.00001 -0.00005 0.00011 0.00037 0.00040 0.00001 0.00004 -0.00009 -0.00009 0.00027 0.00027 0.00005 0.00006 -0.00012 -0.00011 0.00009 -0.00001 0.00009 -0.00001 -0.00007 0.00003 -0.00007 0.00002 2.80072 2.68207 2.43705 2.39530 2.35181 2.43265 2.42870 2.58738 2.74878 1.96291 2.81534 2.69998 2.72909 2.79423 2.67538 2.84685 2.72012 2.65237 2.82292 2.66043 2.80662 2.69139 2.67717 2.81276 2.67596 2.06897 2.09747 2.07633 2.66306 2.06743 2.66340 2.06805 2.68074 2.06902 2.06898 2.02481 2.07610 2.02489 2.16910 2.19015 2.04122 2.04728 2.08532 2.10855 2.08867 2.07579 2.09526 2.10958 2.13528 2.06172 2.08580 2.09024 2.10596 2.08087 2.14240 2.01640 2.12409 2.11444 2.09549 2.07301 2.10729 2.08548 2.09019 2.10889 2.09265 2.08129 2.10636 2.12222 2.05338 2.09632 2.07956 2.10705 1.95045 1.87220 1.84603 1.93981 1.92733 1.92517 2.08234 2.01845 2.17841 2.09535 2.06640 2.12144 2.09488 2.06634 2.12197 2.09710 2.09352 2.09256 2.09611 2.09362 2.09345 0.85126 -1.27900 2.94932 2.81216 -0.42058 -2.90307 0.26858 0.07285 -3.03869 -0.78110 1.30984 -2.83086 2.54083 -1.65142 0.49107 -2.17320 0.99427 1.06487 -2.05085 -0.02466 3.04080 3.07804 -0.13968 3.08870 -0.08334 -0.01444 3.09669 -3.13241 -0.01437 -0.02978 3.08825 -2.99954 0.11461 0.21883 -2.95020 -2.86585 0.22325 0.19811 -2.99597 -3.06497 0.19618 0.10579 -2.91624 -0.01888 -3.13654 3.00487 -0.11279 -0.10887 2.93590 -3.13153 -0.08676 3.02260 -0.14330 -0.09342 3.02386 -3.08170 0.03708 0.08318 -3.08121 0.00591 3.11897 -3.11281 0.00025 -3.12954 0.00942 -0.01053 3.12843 2.93241 -0.15619 -0.18084 3.01375 0.01047 -3.12989 3.12399 -0.01638 0.01012 -3.13537 -3.12875 0.00894 -0.01094 3.13307 3.12938 -0.00980 0.00064 3.13981 -3.13706 0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000052 0.006321 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.791601e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 7 7 8 9 9 9 10 10 11 12 12 13 14 15 15 16 16 18 19 19 21 21 22 22 23 23 24 19 20 14 17 20 8 8 11 19 26 13 10 11 14 13 17 12 18 20 18 15 16 21 17 22 25 27 28 23 29 24 30 24 31 32 1.4819 1.4194 1.2897 1.2676 1.2445 1.2874 1.2853 1.3693 1.4546 1.0387 1.49 1.4288 1.4442 1.4785 1.4159 1.5066 1.4394 1.4035 1.494 1.408 1.4853 1.4243 1.4167 1.4886 1.416 1.0949 1.1101 1.0988 1.4094 1.094 1.4096 1.0944 1.4186 1.0949 1.0949 -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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 19 11 11 19 5 5 6 10 10 11 9 9 13 7 7 9 11 11 18 8 8 10 2 2 9 14 14 16 15 15 17 3 3 10 12 12 13 1 1 1 7 7 27 1 1 4 15 15 23 16 16 24 21 21 24 22 22 23 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 19 26 26 6 13 13 11 14 14 13 17 17 9 12 12 18 20 20 10 18 18 9 15 15 16 21 21 17 22 22 10 16 16 13 25 25 7 27 28 27 28 28 4 12 12 23 29 29 24 30 30 24 31 31 23 32 32 116.0726 118.9762 116.0151 124.267 125.4871 116.9513 117.3036 119.4857 120.8177 119.6605 118.945 120.0634 120.8417 122.3492 118.1353 119.4933 119.7759 120.6563 119.2174 122.7601 115.5496 121.6736 121.1521 120.0728 118.7604 120.7514 119.4784 119.7573 120.8302 119.9035 119.2458 120.7032 121.5987 117.6275 120.1156 119.1309 120.7393 111.7736 107.2761 105.7843 111.1377 110.4203 110.2756 119.3038 115.6479 124.8203 120.0573 118.3987 121.5438 120.0305 118.3952 121.5743 120.1521 119.9492 119.8983 120.0937 119.9569 119.9492 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 19 19 19 19 26 26 11 11 11 26 26 26 5 5 6 6 11 11 14 14 10 10 14 14 10 10 11 11 9 9 17 17 9 9 13 13 7 7 9 9 11 11 20 20 11 11 18 18 8 8 10 10 2 2 9 9 14 14 21 21 14 14 16 16 15 15 22 22 15 15 17 17 15 15 29 29 16 16 30 30 21 21 31 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 19 19 19 20 20 11 11 11 11 19 19 19 19 19 19 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 12 12 12 12 18 18 18 18 20 20 20 20 18 18 18 18 15 15 15 15 16 16 16 16 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 27 28 4 12 9 12 9 12 1 27 28 1 27 28 10 18 10 18 13 17 13 17 7 12 7 12 2 15 2 15 8 18 8 18 3 16 3 16 18 20 18 20 13 25 13 25 1 4 1 4 12 25 12 25 16 21 16 21 17 22 17 22 23 29 23 29 3 10 3 10 24 30 24 30 24 31 24 31 23 32 23 32 22 32 22 48.6199 -73.4457 168.8412 161.2608 -23.9607 -166.3607 15.3612 4.197 -174.081 -44.6528 75.1683 -162.1217 145.6236 -94.5553 28.1547 -124.5484 56.915 60.9619 -117.5747 -1.3951 174.1924 176.4141 -7.9983 176.9274 -4.8172 -0.9075 177.3479 -179.4546 -0.846 -1.6491 176.9595 -171.8495 6.5991 12.5984 -168.953 -164.1861 12.8077 11.3165 -171.6897 -175.5939 11.2548 6.0774 -167.0739 -1.0467 -179.6876 172.2035 -6.4374 -6.3138 168.1387 -179.503 -5.0505 173.1419 -8.2393 -5.4121 173.2067 -176.5952 2.091 4.7807 -176.5331 0.3483 178.6925 -178.3343 0.0099 -179.2995 0.5404 -0.6001 179.2398 167.993 -8.9722 -10.362 172.6728 0.6053 -179.3242 178.9758 -0.9537 0.577 -179.647 -179.2577 0.5183 -0.6319 179.5119 179.2953 -0.5609 0.0403 179.8965 -179.7358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.18099999999976 AuxInfo=1/0/N:24,23,22,21,18,19,16,15,12,13,10,9,11,17,14,20,7,8,3,2,4,5,6,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s11;s8s10;s2s9;s14;s15;s3s10s16;s12s13;s1s7;s1s4s12;s15;s16;s21;s22s23;s18;s7;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.074278 0.000000 7.333803 5.337098 0.000000 2.258523 6.437863 6.944962 0.000000 6.675111 6.737927 2.904765 5.471259 0.000000 6.680389 6.739717 2.901831 5.590402 2.195249 0.000000 2.408942 2.670665 6.049852 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0.23009 -4.5440 -7.5994 1.3356 8.9544 -131.6519 -145.7864 -137.9439 -3.5520 5.6390 -3.1970 6.8088 -7.3257 0.5168 -3.5520 5.6390 -3.1970 -287.6634 -116.1223 -1.6133 28.7874 -30.4353 19.8996 12.2172 -8.1427 6.1329 -8.3291 -6457.0919 -3334.2538 -231.0414 95.9083 88.8992 -81.8122 -18.1718 -6.1463 -0.6638 -1388.8512 -1132.5159 -606.8985 -16.9522 22.7587 -23.4614 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 0 316.18099999999976 AuxInfo=1/0/N:24,23,22,21,18,19,16,15,12,13,10,9,11,17,14,20,7,8,3,2,4,5,6,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s11;s8s10;s2s9;s14;s15;s3s10s16;s12s13;s1s7;s1s4s12;s15;s16;s21;s22s23;s18;s7;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.008914 0.000000 7.447004 5.484409 0.000000 2.300537 6.459719 7.085089 0.000000 6.573435 7.126425 3.400428 5.205037 0.000000 7.010950 6.613728 2.857997 6.112037 2.287051 0.000000 2.431231 2.602493 6.108643 4.098711 6.400252 6.300630 0.000000 6.188703 6.215895 2.723758 5.173703 1.287374 1.285336 5.668630 0.000000 4.279853 2.412928 3.680321 4.891034 4.736683 4.373708 2.465137 3.837269 0.000000 5.132085 3.703132 2.413880 5.125986 3.514036 3.082327 3.748774 2.551154 1.428762 0.000000 2.845968 2.864556 4.874303 3.699795 5.056046 4.982965 1.369320 4.306442 1.444162 2.481566 0.000000 2.466216 4.301260 5.094346 2.429845 4.287432 4.587892 2.409553 3.756494 2.490873 2.858016 1.439439 0.000000 4.899277 4.862040 2.891404 4.294816 2.369878 2.372611 4.192061 1.490028 2.450395 1.415941 2.825082 2.436281 0.000000 5.175764 1.289687 4.200356 6.187822 6.013204 5.439428 2.911401 5.072269 1.478534 2.528221 2.526847 3.841465 3.812297 0.000000 6.618383 2.406084 3.681631 7.432770 6.266430 5.460457 4.393621 5.295924 2.550585 2.926178 3.871602 5.041402 4.340306 1.485309 0.000000 7.201111 3.694563 2.408331 7.592255 5.404265 4.528997 5.227246 4.469775 2.927728 2.562405 4.371783 5.240042 3.864378 2.529436 1.424273 0.000000 6.590914 4.234979 1.267566 6.575137 3.916323 3.219737 5.007264 3.007901 2.543224 1.506620 3.862558 4.356896 2.542071 2.946651 2.533319 1.488613 0.000000 3.751710 5.109145 4.272330 2.898513 2.919880 3.388349 3.689950 2.452032 2.850708 2.465999 2.459341 1.403501 1.408035 4.329151 5.217842 5.028176 3.837087 0.000000 1.481902 3.947147 7.303460 3.587041 7.055477 7.069812 1.454552 6.422271 3.772106 4.898974 2.433217 2.773632 5.019617 4.346419 5.821756 6.617010 6.273883 4.160484 0.000000 1.419350 5.253683 6.519529 1.244515 5.243060 5.826982 2.858435 4.948184 3.855105 4.339560 2.548925 1.493989 3.793650 5.063924 6.378749 6.686946 5.828098 2.499767 2.461598 0.000000 7.632140 2.831455 4.856873 8.679338 7.652804 6.758886 5.276290 6.679754 3.842696 4.341735 5.030833 6.309788 5.754499 2.506788 1.416661 2.457309 3.826640 6.599226 6.677126 7.569662 0.000000 8.616368 4.863164 2.856459 8.947886 6.207178 5.211312 6.616464 5.343476 4.343540 3.855985 5.787530 6.622251 5.032907 3.823481 2.458543 1.415986 2.506113 6.297772 8.014973 8.079746 2.833327 0.000000 8.972621 4.240090 5.087583 9.879093 8.231529 7.223209 6.648426 7.284155 4.998349 5.202492 6.292419 7.488966 6.587366 3.802211 2.448147 2.829562 4.317889 7.602257 8.057275 8.816340 1.409397 2.450436 0.000000 9.408685 5.080314 4.261691 9.998801 7.598225 6.550100 7.224102 6.709713 5.200114 5.007690 6.610535 7.623302 6.285039 4.316697 2.831546 2.447381 3.802758 7.473591 8.646839 9.040624 2.451005 1.409569 1.418611 0.000000 4.092648 6.181186 4.929828 2.591209 2.724264 3.605066 4.565966 2.646233 3.944604 3.455505 3.448976 2.159843 2.181172 5.423026 6.283916 5.999208 4.708868 1.094944 4.782870 2.691254 7.675528 7.206276 8.642812 8.438566 0.000000 3.359216 1.776197 6.255553 5.119299 7.041016 6.797634 1.038737 6.241023 2.614583 4.031322 2.049813 3.332920 4.765838 2.483879 3.928634 4.985684 5.066481 4.504373 2.212717 3.884651 4.587326 6.306874 5.991171 6.728954 5.457541 0.000000 2.098884 4.393847 7.552763 3.838800 7.224699 6.979780 2.124255 6.495038 4.125768 5.148590 2.865902 3.071792 5.183641 4.730694 6.143096 6.894390 6.531887 4.327294 1.110058 2.812465 6.995152 8.270045 8.345226 8.910267 4.887267 2.811098 0.000000 2.071078 4.227979 8.180836 4.362447 8.067474 8.128054 2.106770 7.460795 4.568557 5.802639 3.331666 3.796995 6.031516 4.890200 6.364362 7.304862 7.107094 5.198284 1.098837 3.342296 7.051374 8.676060 8.457545 9.183177 5.808424 2.471542 1.812475 0.000000 7.480899 2.478381 5.805037 8.793540 8.383063 7.544820 5.070676 7.406464 4.156666 4.948089 5.116398 6.497366 6.336576 2.688339 2.162902 3.438742 4.693757 7.001161 6.400240 7.622645 1.094049 3.927086 2.190133 3.452631 8.094711 4.228856 6.738252 6.619383 0.000000 9.180988 5.817459 2.520370 9.257413 5.895720 4.907608 7.344871 5.135573 4.953513 4.173789 6.377727 7.026016 5.133083 4.689803 3.439790 2.162537 2.684886 6.489592 8.705325 8.499231 3.927418 1.094389 3.452764 2.190893 7.289403 7.146561 8.937351 9.438521 5.020949 0.000000 9.795206 4.897139 6.159781 10.835053 9.325890 8.289536 7.421078 8.375942 5.971005 6.269485 7.200671 8.455245 7.662515 4.679116 3.440249 3.924479 5.412764 8.642542 8.800437 9.738731 2.173952 3.440738 1.094923 2.181698 9.695101 6.671203 9.085529 9.105979 2.528436 4.359288 0.000000 10.494127 6.151521 4.926853 11.027351 8.319995 7.231530 8.318796 7.477966 6.268240 5.981747 7.688258 8.664725 7.198557 5.411570 3.926434 3.439538 4.678783 8.441124 9.740170 10.095765 3.441415 2.174168 2.182225 1.094897 9.370759 7.817409 9.989590 10.274705 4.359200 2.529399 2.510997 0.000000 0.3624650 0.1954468 0.1303051 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= 246 248 248 248 248 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12880 NPrTT= 68424 LenC2= 11055 LenP2D= 35907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.45D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1173.33996846958 -1173.34837358591 -0.008405116334 -1168.62918147677 4.719192109148 -1173.37077436581 -4.741592889045 -1173.68748087820 -0.316706512386 -1173.57625263377 0.111228244421 -1173.80202106642 -0.225768432651 -1173.81816501397 -0.016143947546 -1173.82345894305 -0.005293929081 -1173.83160293051 -0.008143987458 -1173.83197239267 -0.000369462155 -1173.83198931063 -0.000016917964 -1173.83199813094 -0.000008820310 -1173.83204243719 -0.000044306249 -1173.83200332948 0.000039107712 -1173.83205159629 -0.000048266812 -1173.83205130575 0.000000290537 -1173.83205075159 0.000000554162 -1173.83205277212 -0.000002020533 -1173.83205289094 -0.000000118820 -1173.83205289251 -0.000000001569 -1173.83205289282 -0.000000000309 -1173.83205289286 -0.000000000044 -1173.83205289285 0.000000000012 -1173.83205289 24 1.170330231632e+03 -6.716733615946e+03 2.386135592294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78773718e+00 -2.98982682e+00 5.25469327e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022602540 -0.023329688 -0.008452165 0.019872203 -0.079442054 -0.000768674 -0.011405367 0.062707518 0.001177334 0.032571777 0.018332835 -0.006152692 0.003525736 0.014392691 -0.046694790 0.003402324 0.013154261 0.047555886 0.003889823 0.021560226 -0.001079749 -0.015816980 0.010934541 -0.000069507 -0.017731761 -0.005847879 -0.000972729 -0.004550476 0.006292041 -0.000825147 -0.010146502 -0.024942503 -0.001911408 0.011939885 0.007934893 0.002874391 0.012410002 -0.023991023 -0.000078470 -0.004232929 0.059095560 0.001102078 0.004883381 -0.007472983 0.000047710 0.000683832 0.009206625 0.000202922 -0.002001024 -0.042226637 -0.000932068 0.005316930 -0.000287267 0.000564473 -0.001598768 -0.018650983 0.006709558 -0.028507580 0.013608241 0.004878878 -0.003406260 -0.012128478 -0.000197032 -0.007976718 0.009169738 0.000104416 -0.003738543 -0.012088541 -0.000206552 -0.008762508 0.009572900 0.000118020 0.005866474 -0.000325170 -0.000756626 -0.014849252 -0.005186573 -0.003777687 0.002666501 0.002740007 0.011005926 0.003749315 -0.003074001 -0.003405417 0.006370660 -0.003686248 -0.000099097 0.004652203 0.005948134 0.000112937 -0.004185315 -0.004323672 -0.000098010 -0.005493601 0.002353489 0.000023290 0.079442054 0.017472396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1173.86036364323 -1173.86064141772 -0.000277774493 -1173.86061621302 0.000025204702 -1173.86064724673 -0.000031033713 -1173.86064519207 0.000002054664 -1173.86066070085 -0.000015508782 -1173.86063908777 0.000021613080 -1173.86066387772 -0.000024789952 -1173.86066123381 0.000002643912 -1173.86066439101 -0.000003157201 -1173.86066562892 -0.000001237914 -1173.86066563292 -0.000000003998 -1173.86066563336 -0.000000000439 -1173.86066563339 -0.000000000026 -1173.86066563346 -0.000000000074 -1173.86066563 15 1.168660799904e+03 -6.655746628487e+03 2.356748548530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831185 -18.813268 -18.812838 -18.796750 -18.791287 -18.785565 -14.223486 -14.068337 -10.060092 -10.031835 -10.030668 -10.028760 -10.018150 -10.000371 -9.985625 -9.975452 -9.974243 -9.970934 -9.961565 -9.960302 -9.950352 -9.949867 -9.947504 -9.946817 -1.122414 -1.033980 -0.989068 -0.986783 -0.970264 -0.967597 -0.911694 -0.847125 -0.826577 -0.776437 -0.768534 -0.731772 -0.725759 -0.697912 -0.671559 -0.643923 -0.637655 -0.619704 -0.589850 -0.560636 -0.555588 -0.536636 -0.522399 -0.514039 -0.499869 -0.495448 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0.468503 0.469228 0.476878 0.499089 0.506009 0.508757 0.516309 0.525315 0.532371 0.542314 0.549319 0.560025 0.567034 0.588241 0.590353 0.595270 0.605233 0.616100 0.621342 0.633673 0.636820 0.653922 0.679402 0.694800 0.701272 0.722807 0.732777 0.741973 0.745362 0.762263 0.777239 0.779568 0.799714 0.807999 0.818282 0.831461 0.842206 0.850878 0.859133 0.886284 0.886729 0.895430 0.921572 0.929408 0.934587 0.951286 0.962674 0.983476 0.994178 1.006485 1.025062 1.035771 1.042422 1.068113 1.083938 1.090664 1.124717 1.138027 1.148672 1.152801 1.167286 1.196327 1.201141 1.223744 1.234759 1.287152 1.308017 1.368026 1.445368 1.467944 1.604112 1.611085 1.650024 1.693257 1.717228 1.752918 22.189671 22.401544 22.448635 22.459232 22.484108 22.537609 22.551757 22.565676 22.603107 22.624795 22.669884 22.678117 22.683613 22.705497 22.751761 22.762471 31.313158 31.485937 41.461138 41.470245 41.500278 41.523643 41.531405 41.549239 29.115490 29.116583 29.116416 29.117176 29.116406 29.116803 22.047276 22.044026 15.956312 15.954303 15.959663 15.953711 15.953691 15.952306 15.952081 15.951769 15.952196 15.952672 15.951816 15.951753 15.955351 15.955578 15.953832 15.953856 2.503894 2.434335 2.531189 2.605645 2.636063 2.831856 2.120738 1.669250 1.553608 1.647759 1.852053 1.660631 1.694370 1.852560 1.818592 1.856521 1.688930 1.666608 1.745702 1.615535 1.603787 1.705832 1.497823 1.953553 1.671336 1.726791 1.559190 1.784865 1.628692 1.745910 1.882309 1.769138 1.392306 1.665013 1.540013 1.274447 1.968956 1.915308 1.733345 1.716923 1.859348 1.913207 1.487878 1.558463 1.558542 1.724229 1.616248 1.774612 1.835285 2.174272 2.306257 1.499053 1.347074 2.398886 2.272068 2.418604 2.404307 2.390559 2.019064 1.923079 2.606158 1.928935 1.729025 1.651241 1.850038 1.984717 1.972163 2.372344 2.925655 2.112148 1.462677 1.706324 1.641389 1.720579 1.251722 1.964312 2.099929 1.917463 1.554347 1.659738 2.202490 1.929435 1.995035 1.822795 1.186321 2.144581 1.425932 1.882232 1.234078 1.822503 1.792679 1.837829 2.272670 1.785649 1.526231 1.882188 1.799836 1.659013 1.301166 1.790731 2.186867 1.566245 1.699186 1.947434 1.892174 1.755088 2.157782 1.687307 1.730224 2.060215 1.811209 1.816358 2.221705 1.886755 1.656832 1.712287 1.715382 2.255592 1.809788 1.858505 1.987161 1.935454 1.915355 1.787945 2.318495 2.162162 2.017752 2.465441 1.873870 2.477344 2.064243 2.518356 2.118174 2.121083 2.504560 2.146922 2.158832 2.228714 2.548595 2.209278 2.088276 1.863176 2.065899 3.071570 2.332048 3.099139 2.521375 2.309235 2.782293 2.143380 2.199288 2.569988 2.377035 2.941532 2.343732 2.718969 2.362037 2.522292 2.377226 2.388262 2.538945 2.391938 2.443860 2.556981 2.612884 2.583864 2.516232 2.578652 2.553743 2.618303 2.587595 2.664578 2.414275 2.681456 2.715468 2.606296 2.734388 2.790748 2.910871 2.699291 2.810181 2.890814 2.846401 2.881963 2.845920 2.880901 2.954781 2.840101 2.721952 3.067805 3.199069 2.952261 3.014075 3.074925 2.926636 2.879380 3.161146 3.043719 3.116896 3.426796 3.043323 3.830417 5.043944 4.982891 5.177608 5.245737 5.381193 5.324590 57.415994 57.408054 57.397052 57.403527 57.407926 57.405579 57.412681 57.408146 57.412098 57.402560 57.391480 57.402251 57.398770 57.394984 57.382694 57.386280 80.067275 80.072654 105.849231 105.849331 105.843705 105.840761 105.840077 105.839500 1.168660799904D+03 PT18860.800S 2017-07-29T00:46:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H -0.176839 -0.223881 -0.147540 -0.199225 -0.147837 -0.149573 -0.405050 -0.007138 0.179226 0.110102 0.219763 0.018379 0.307806 -0.153009 0.270672 0.304015 -0.192417 -0.543738 -0.323168 0.192679 -0.378229 -0.372930 -0.226493 -0.225451 0.308447 0.374684 0.242233 0.251735 0.293338 0.297821 0.250130 0.251489 0.00000 -18.78556 -14.22349 -14.06834 -10.06009 -10.03184 -10.03067 -10.02876 -10.01815 -10.00037 -9.98562 -9.97545 -9.97424 -9.97093 -9.96157 -9.96030 -9.95035 -9.94987 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83119 -18.81327 -18.81284 -18.79675 -18.79129 -18.78556 -14.22349 -14.06834 -10.06009 -10.03184 -10.03067 -10.02876 -10.01815 -10.00037 -9.98562 -9.97545 -9.97424 -9.97093 -9.96157 -9.96030 -9.95035 -9.94987 -9.94750 -9.94682 -1.12241 -1.03398 -0.98907 -0.98678 -0.97026 -0.96760 -0.91169 -0.84713 -0.82658 -0.77644 -0.76853 -0.73177 -0.72576 -0.69791 -0.67156 -0.64392 -0.63765 -0.61970 -0.58985 -0.56064 -0.55559 -0.53664 -0.52240 -0.51404 -0.49987 -0.49545 -0.47437 -0.47371 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62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85921 0.95773 0.88868 1.18641 1.00119 1.21620 0.37636 0.17701 0.41087 1.13250 0.85921 0.96673 0.88809 1.32061 1.05399 0.99824 0.44769 0.22868 0.38619 1.13257 0.85907 0.98046 0.87590 1.33842 1.06466 0.94972 0.40787 0.21235 0.33154 1.13256 0.85910 0.98115 0.85965 1.15643 1.20059 1.00881 0.29024 0.35792 0.34877 1.13279 0.85877 0.99581 0.93078 1.03107 1.19565 1.04916 0.33448 0.34681 0.29077 1.13279 0.85875 0.99588 0.92944 1.00807 1.33299 0.93466 0.31533 0.42780 0.23439 1.15910 0.83113 0.82018 0.74735 0.99283 0.98398 1.14915 0.13852 0.15250 0.43119 1.15966 0.83052 0.89173 0.65912 0.96356 0.99370 0.94866 0.24940 0.16976 0.11775 1.17423 0.81375 0.73972 0.50661 0.89536 0.90791 0.83347 -0.08149 -0.17186 0.25275 1.17435 0.81364 0.75162 0.52828 0.91208 0.91879 0.76803 -0.03995 -0.21912 0.21000 1.17438 0.81373 0.76330 0.37235 0.94451 0.86126 0.76480 -0.07436 -0.01481 0.16641 1.17425 0.81390 0.74549 0.47295 0.88499 0.92208 0.83149 -0.08988 -0.07428 0.25523 1.17430 0.81376 0.75712 0.39629 0.94442 0.78985 0.85424 -0.09879 -0.09980 0.19718 1.17454 0.81361 0.78208 0.38900 0.94188 0.85341 0.69772 0.17490 0.09179 0.18221 1.17433 0.81373 0.75152 0.48379 0.90888 0.92457 0.78255 -0.07324 -0.27563 0.22628 1.17433 0.81372 0.75166 0.48987 0.92319 0.91088 0.78045 -0.06646 -0.29114 0.22226 1.17453 0.81361 0.78328 0.39790 0.92275 0.86535 0.70702 0.27595 0.08021 0.17336 1.17438 0.81386 0.75486 0.63497 0.94297 0.95115 0.71640 0.15687 0.21717 0.18776 1.17443 0.81421 0.75337 0.64134 0.73043 0.91223 0.92380 0.05717 0.14663 0.16101 1.17457 0.81389 0.79738 0.23958 0.90539 0.79663 0.75641 0.11776 0.07360 0.15626 1.17439 0.81396 0.75613 0.56565 0.91771 0.96401 0.72657 0.03772 0.20069 0.21194 1.17439 0.81395 0.75669 0.56981 0.91205 0.97056 0.72448 0.04888 0.18779 0.20636 1.17443 0.81410 0.75836 0.54375 0.93697 0.92857 0.73187 0.07572 0.02699 0.23176 1.17443 0.81410 0.75877 0.54428 0.95065 0.91533 0.73113 0.13971 -0.03895 0.23120 0.50146 0.18709 0.45616 0.15568 0.51149 0.24320 0.51293 0.23376 0.50959 0.19750 0.50883 0.19560 0.51406 0.23983 0.51383 0.23867 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 O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H -0.206090 -0.281927 -0.152563 -0.195216 -0.166089 -0.170093 -0.405917 0.016137 0.129550 0.182274 0.228429 0.063782 0.271429 -0.101149 0.283223 0.291244 -0.193947 -0.550372 -0.314615 0.168517 -0.368777 -0.364966 -0.222521 -0.220653 0.311450 0.388157 0.245306 0.253306 0.292911 0.295570 0.246108 0.247505 0.00000 -1.94416226e+00 -2.88781013e+00 7.39429684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9416 -7.3401 1.8794 9.0459 -131.7980 -147.9264 -138.7185 -2.7460 8.6434 -3.2430 7.6830 -8.4455 0.7625 -2.7460 8.6434 -3.2430 -300.4985 -117.8148 -1.4697 20.6839 -31.6633 42.2094 13.6297 -4.7312 9.9850 -6.0459 -6542.4831 -3472.8380 -246.5501 118.3496 186.1501 -113.8637 -34.7002 27.4768 -22.8464 -1451.8317 -1172.0460 -618.7931 -35.1167 47.5694 -16.9589 0 -1173.8606656 8.633E-9 7.7E-5 5.712101,-6.2790045,0.5669035,-2.0416112,6.4261546,-2.4110582 C01 [X(C16H8N2O6)] -1.9441623 -2.8878101 0.7394297 @ 0.000047604 0.000063257 -0.000111773 -0.000063906 0.000095126 -0.000029049 0.000046069 -0.000114722 0.000028473 -0.000023300 -0.000000967 0.000058155 -0.000058486 -0.000076579 0.000109685 0.000081539 -0.000062804 -0.000141833 -0.000049383 0.000195105 -0.000094187 -0.000010928 -0.000098244 -0.000010160 0.000013156 -0.000006660 -0.000069500 0.000040828 0.000271196 -0.000044385 0.000122613 -0.000077551 0.000059194 0.000127906 -0.000084679 -0.000030699 0.000050101 -0.000055610 -0.000006749 -0.000089699 -0.000017955 0.000134678 0.000029276 -0.000060932 -0.000041824 0.000110157 0.000036888 -0.000041084 -0.000064046 -0.000091200 0.000058866 -0.000089236 0.000163907 0.000048502 0.000022757 -0.000064267 0.000223247 -0.000114774 -0.000044269 -0.000004474 -0.000149120 0.000019082 -0.000005196 -0.000156793 -0.000069703 0.000022211 0.000099185 -0.000011386 0.000004293 0.000087803 0.000015603 -0.000005716 -0.000082779 -0.000000854 0.000025405 -0.000022147 0.000005147 -0.000017328 0.000001680 0.000037028 -0.000084758 0.000022847 0.000072070 -0.000037251 0.000010663 0.000002259 -0.000001001 0.000004034 -0.000024115 0.000004146 0.000027207 0.000010324 -0.000002300 0.000029173 -0.000024495 0.000002413 316.18099999999976 AuxInfo=1/0/N:24,23,22,21,18,19,16,15,12,13,10,9,11,17,14,20,7,8,3,2,4,5,6,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s11;s8s10;s2s9;s14;s15;s3s10s16;s12s13;s1s7;s1s4s12;s15;s16;s21;s22s23;s18;s7;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000104142 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H8N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:24,23,22,21,18,19,16,15,12,13,10,9,11,17,14,20,7,8,3,2,4,5,6,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s11;s8s10;s2s9;s14;s15;s3s10s16;s12s13;s1s7;s1s4s12;s15;s16;s21;s22s23;s18;s7;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6535.inp" -scrdir="/scratch/" chk=000104142-Freq.chk nprocshared=4 mem=3GB #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 000104142 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000258 0.000078 0.017443 0.003559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.435531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.4766088378 256 608 256 83 83 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 32 32 32 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 0 316.18099999999976 AuxInfo=1/0/N:24,23,22,21,18,19,16,15,12,13,10,9,11,17,14,20,7,8,3,2,4,5,6,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s11;s8s10;s2s9;s14;s15;s3s10s16;s12s13;s1s7;s1s4s12;s15;s16;s21;s22s23;s18;s7;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.008914 0.000000 7.447004 5.484409 0.000000 2.300538 6.459720 7.085088 0.000000 6.573436 7.126426 3.400428 5.205037 0.000000 7.010951 6.613728 2.857997 6.112037 2.287052 0.000000 2.431231 2.602493 6.108643 4.098711 6.400252 6.300630 0.000000 6.188703 6.215895 2.723757 5.173703 1.287375 1.285336 5.668630 0.000000 4.279854 2.412928 3.680321 4.891034 4.736683 4.373708 2.465137 3.837269 0.000000 5.132085 3.703133 2.413880 5.125985 3.514036 3.082326 3.748774 2.551153 1.428762 0.000000 2.845968 2.864557 4.874303 3.699795 5.056046 4.982964 1.369321 4.306441 1.444162 2.481565 0.000000 2.466216 4.301260 5.094346 2.429844 4.287432 4.587892 2.409553 3.756494 2.490874 2.858016 1.439439 0.000000 4.899277 4.862040 2.891404 4.294815 2.369878 2.372611 4.192061 1.490028 2.450395 1.415941 2.825082 2.436281 0.000000 5.175764 1.289688 4.200355 6.187822 6.013204 5.439428 2.911402 5.072268 1.478533 2.528221 2.526847 3.841465 3.812297 0.000000 6.618384 2.406084 3.681632 7.432771 6.266430 5.460457 4.393621 5.295924 2.550585 2.926179 3.871603 5.041403 4.340306 1.485310 0.000000 7.201111 3.694563 2.408331 7.592256 5.404266 4.528997 5.227247 4.469775 2.927728 2.562406 4.371783 5.240043 3.864379 2.529437 1.424273 0.000000 6.590914 4.234978 1.267566 6.575137 3.916324 3.219737 5.007264 3.007901 2.543224 1.506620 3.862558 4.356896 2.542071 2.946650 2.533319 1.488614 0.000000 3.751710 5.109146 4.272330 2.898512 2.919881 3.388350 3.689950 2.452032 2.850709 2.465998 2.459340 1.403501 1.408036 4.329151 5.217843 5.028177 3.837088 0.000000 1.481903 3.947147 7.303459 3.587042 7.055477 7.069813 1.454551 6.422270 3.772106 4.898973 2.433217 2.773632 5.019616 4.346418 5.821756 6.617010 6.273882 4.160484 0.000000 1.419350 5.253683 6.519528 1.244515 5.243061 5.826982 2.858434 4.948184 3.855106 4.339559 2.548924 1.493988 3.793650 5.063923 6.378749 6.686946 5.828098 2.499766 2.461598 0.000000 7.632140 2.831454 4.856873 8.679338 7.652804 6.758885 5.276291 6.679754 3.842695 4.341735 5.030833 6.309788 5.754499 2.506788 1.416660 2.457308 3.826639 6.599226 6.677126 7.569662 0.000000 8.616368 4.863163 2.856459 8.947885 6.207177 5.211312 6.616463 5.343475 4.343539 3.855985 5.787529 6.622251 5.032907 3.823481 2.458543 1.415985 2.506113 6.297772 8.014973 8.079745 2.833326 0.000000 8.972621 4.240090 5.087582 9.879093 8.231529 7.223208 6.648426 7.284154 4.998349 5.202493 6.292419 7.488966 6.587365 3.802211 2.448146 2.829561 4.317888 7.602257 8.057275 8.816339 1.409397 2.450435 0.000000 9.408685 5.080314 4.261692 9.998801 7.598225 6.550100 7.224103 6.709713 5.200113 5.007691 6.610535 7.623302 6.285039 4.316697 2.831545 2.447381 3.802758 7.473592 8.646839 9.040623 2.451005 1.409570 1.418610 0.000000 4.092649 6.181187 4.929828 2.591209 2.724264 3.605066 4.565967 2.646232 3.944605 3.455504 3.448976 2.159844 2.181172 5.423026 6.283916 5.999208 4.708868 1.094944 4.782870 2.691254 7.675528 7.206275 8.642812 8.438566 0.000000 3.359217 1.776197 6.255553 5.119299 7.041016 6.797634 1.038737 6.241022 2.614582 4.031322 2.049813 3.332920 4.765837 2.483878 3.928634 4.985684 5.066480 4.504373 2.212717 3.884650 4.587326 6.306873 5.991171 6.728954 5.457541 0.000000 2.098885 4.393848 7.552763 3.838801 7.224699 6.979781 2.124255 6.495038 4.125769 5.148589 2.865902 3.071792 5.183641 4.730694 6.143096 6.894390 6.531887 4.327294 1.110059 2.812466 6.995152 8.270045 8.345226 8.910268 4.887268 2.811099 0.000000 2.071078 4.227979 8.180836 4.362447 8.067474 8.128054 2.106770 7.460795 4.568557 5.802639 3.331666 3.796994 6.031516 4.890200 6.364363 7.304862 7.107094 5.198283 1.098837 3.342295 7.051374 8.676059 8.457545 9.183177 5.808424 2.471543 1.812475 0.000000 7.480899 2.478380 5.805037 8.793540 8.383063 7.544819 5.070676 7.406463 4.156665 4.948089 5.116398 6.497366 6.336576 2.688339 2.162901 3.438741 4.693757 7.001161 6.400240 7.622645 1.094049 3.927085 2.190133 3.452630 8.094711 4.228855 6.738252 6.619383 0.000000 9.180988 5.817459 2.520369 9.257412 5.895719 4.907607 7.344870 5.135572 4.953512 4.173788 6.377727 7.026016 5.133083 4.689803 3.439790 2.162537 2.684885 6.489592 8.705325 8.499230 3.927417 1.094390 3.452763 2.190894 7.289403 7.146560 8.937351 9.438520 5.020949 0.000000 9.795206 4.897138 6.159781 10.835053 9.325890 8.289535 7.421078 8.375941 5.971004 6.269485 7.200671 8.455245 7.662514 4.679116 3.440248 3.924478 5.412763 8.642541 8.800437 9.738731 2.173952 3.440738 1.094923 2.181697 9.695100 6.671202 9.085528 9.105979 2.528436 4.359288 0.000000 10.494127 6.151520 4.926853 11.027351 8.319994 7.231530 8.318796 7.477965 6.268239 5.981747 7.688257 8.664725 7.198557 5.411569 3.926433 3.439537 4.678783 8.441124 9.740169 10.095764 3.441415 2.174168 2.182224 1.094896 9.370758 7.817409 9.989589 10.274705 4.359200 2.529399 2.510997 0.000000 C16H8N2O6 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 0 316.18099999999976 AuxInfo=1/0/N:24,23,22,21,18,19,16,15,12,13,10,9,11,17,14,20,7,8,3,2,4,5,6,1/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s11;s8s10;s2s9;s14;s15;s3s10s16;s12s13;s1s7;s1s4s12;s15;s16;s21;s22s23;s18;s7;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3624650 0.1954468 0.1303051 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= 12880 NPrTT= 68424 LenC2= 11055 LenP2D= 35907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.45D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1173.35411760388 -1173.36044798500 -0.006330381116 -1170.87711817789 2.483329807110 -1173.40309299384 -2.525974815956 -1173.68785299711 -0.284760003271 -1173.45464904637 0.233203950740 -1173.75892076317 -0.304271716792 -1173.79622267312 -0.037301909952 -1173.85668344590 -0.060460772784 -1173.85966198167 -0.002978535771 -1173.86060846245 -0.000946480783 -1173.86073041681 -0.000121954357 -1173.86074798664 -0.000017569832 -1173.86068608889 0.000061897750 -1173.86065430372 0.000031785172 -1173.86069229809 -0.000037994371 -1173.86068833887 0.000003959219 -1173.86069345954 -0.000005120663 -1173.86069507734 -0.000001617801 -1173.86069512324 -0.000000045901 -1173.86069512568 -0.000000002443 -1173.86069512597 -0.000000000286 -1173.86069512599 -0.000000000019 -1173.86069512595 0.000000000033 -1173.86069513 24 1.168660649592e+03 -6.655746368441e+03 2.356748414885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218710 IEndB= 218710 NGot= 402653184 MDV= 402516907 LenX= 402516907 LenY= 402450930 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.45D-14 1.01D-09 XBig12= 1.51D+03 2.65D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.45D-14 1.01D-09 XBig12= 5.20D+02 6.47D+00. 96 vectors produced by pass 2 Test12= 1.45D-14 1.01D-09 XBig12= 1.61D+00 1.73D-01. 96 vectors produced by pass 3 Test12= 1.45D-14 1.01D-09 XBig12= 2.63D-03 9.44D-03. 92 vectors produced by pass 4 Test12= 1.45D-14 1.01D-09 XBig12= 1.09D-06 8.34D-05. 31 vectors produced by pass 5 Test12= 1.45D-14 1.01D-09 XBig12= 1.07D-10 8.41D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.01D-09 XBig12= 2.79D-14 2.09D-08. 1 vectors produced by pass 7 Test12= 1.45D-14 1.01D-09 XBig12= 1.97D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 511 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.917 9.526 262.290 -3.348 -7.992 94.320 724.190 30.300 701.262 -39.620 -37.693 204.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4624.200S 2017-07-29T01:06:18.000+02:00 -18.83119 -18.81327 -18.81284 -18.79675 -18.79129 -18.78556 -14.22349 -14.06834 -10.06009 -10.03184 -10.03067 -10.02876 -10.01815 -10.00037 -9.98563 -9.97546 -9.97424 -9.97094 -9.96157 -9.96030 -9.95035 -9.94987 -9.94751 -9.94682 -1.12241 -1.03398 -0.98907 -0.98678 -0.97026 -0.96760 -0.91169 -0.84713 -0.82658 -0.77644 -0.76853 -0.73177 -0.72576 -0.69791 -0.67156 -0.64392 -0.63766 -0.61970 -0.58985 -0.56064 -0.55559 -0.53664 -0.52240 -0.51404 -0.49987 -0.49545 -0.47437 -0.47371 -0.46354 -0.46129 -0.45322 -0.44225 -0.43158 -0.42713 -0.42583 -0.41761 -0.40835 -0.40701 -0.40113 -0.39199 -0.38788 -0.38339 -0.38013 -0.35549 -0.35318 -0.34200 -0.34068 -0.31956 -0.29029 -0.28236 -0.27866 -0.27235 -0.26771 -0.26452 -0.25665 -0.25374 -0.25309 -0.24192 -0.22996 -0.17245 -0.13851 -0.12151 -0.10894 -0.07712 -0.05778 -0.02717 -0.00637 0.01835 0.04100 0.05522 0.05898 0.07398 0.07677 0.09546 0.10292 0.10953 0.11273 0.11617 0.11970 0.13184 0.13364 0.14327 0.14867 0.15438 0.16836 0.17178 0.17668 0.17745 0.19253 0.19976 0.20434 0.20871 0.21436 0.22103 0.22482 0.23004 0.24292 0.24783 0.25367 0.25926 0.26537 0.26696 0.27103 0.27675 0.27895 0.28489 0.29122 0.30110 0.30710 0.31602 0.32042 0.32549 0.32631 0.33412 0.33860 0.34476 0.34907 0.35125 0.35543 0.36171 0.36440 0.36994 0.37497 0.38513 0.39317 0.40462 0.41811 0.42589 0.43737 0.44994 0.45136 0.45520 0.46850 0.46923 0.47688 0.49909 0.50600 0.50876 0.51630 0.52532 0.53236 0.54231 0.54932 0.56002 0.56703 0.58824 0.59035 0.59526 0.60523 0.61610 0.62134 0.63368 0.63682 0.65392 0.67940 0.69480 0.70127 0.72281 0.73277 0.74197 0.74536 0.76226 0.77724 0.77957 0.79971 0.80800 0.81828 0.83146 0.84220 0.85088 0.85913 0.88629 0.88673 0.89543 0.92157 0.92940 0.93459 0.95129 0.96268 0.98348 0.99417 1.00649 1.02507 1.03577 1.04243 1.06810 1.08394 1.09067 1.12472 1.13802 1.14868 1.15280 1.16729 1.19632 1.20114 1.22375 1.23475 1.28715 1.30802 1.36803 1.44537 1.46795 1.60411 1.61108 1.65002 1.69326 1.71723 1.75292 22.18967 22.40154 22.44863 22.45923 22.48411 22.53761 22.55175 22.56567 22.60311 22.62479 22.66988 22.67812 22.68361 22.70550 22.75176 22.76247 31.31316 31.48594 41.46114 41.47024 41.50028 41.52364 41.53140 41.54924 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 O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H -0.206085 -0.281919 -0.152563 -0.195220 -0.166089 -0.170093 -0.405904 0.016136 0.129547 0.182274 0.228369 0.063870 0.271401 -0.101144 0.283225 0.291192 -0.193931 -0.550365 -0.314632 0.168504 -0.368784 -0.364946 -0.222531 -0.220655 0.311451 0.388161 0.245311 0.253316 0.292912 0.295567 0.246113 0.247509 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N C C C C C C C C C C C C C C C C -0.206085 -0.281919 -0.152563 -0.195220 -0.166089 -0.170093 -0.017743 0.016136 0.129547 0.182274 0.228369 0.063870 0.271401 -0.101144 0.283225 0.291192 -0.193931 -0.238914 0.183995 0.168504 -0.075872 -0.069378 0.023582 0.026854 0.00000 -1.90135635e+00 -2.91533191e+00 7.42911380e-01 3.48916787e+02 9.52636153e+00 2.62290135e+02 -3.34802096e+00 -7.99235884e+00 9.43196777e+01 -0.0009 -0.0007 -0.0006 4.8313 6.3468 9.7470 25.1167 41.1125 69.5297 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1075 41.0850 69.5243 81.2680 105.9656 121.2519 146.0660 158.2143 164.5305 183.1082 204.6080 250.1092 265.8001 271.7341 294.6606 307.9206 340.2910 382.0933 398.2348 417.9956 424.0919 457.1573 468.9666 495.3672 509.5903 516.4914 525.9811 583.5350 616.2702 636.7600 652.6374 668.0070 685.7432 709.8080 717.7265 736.0650 768.2807 776.0356 785.3432 802.8587 812.4564 838.3759 840.3917 874.1063 927.8226 934.4653 953.2971 960.2371 997.0462 1003.9963 1016.8949 1017.6698 1044.3259 1085.8208 1088.7392 1109.2875 1171.4264 1176.3007 1200.7378 1227.7333 1242.9052 1245.2364 1286.2874 1291.8570 1307.3645 1353.8067 1377.2067 1385.8240 1395.7300 1408.8458 1421.5333 1445.8822 1471.9003 1473.3923 1513.0440 1522.6218 1550.2255 1568.5367 1590.7496 1609.2600 1612.9917 1660.9022 2966.7705 3124.4678 3142.6967 3156.5437 3164.1994 3167.1967 3176.4663 3253.4942 12.5307 8.5206 5.7891 9.7826 10.6741 5.4220 8.5096 7.8109 8.4952 7.8922 3.0535 8.2050 7.7095 8.6413 5.7922 8.9931 10.6806 8.6463 10.9436 3.9443 5.0844 5.7802 9.9951 7.7784 7.1321 7.8941 8.3139 8.4130 6.6869 7.3986 7.4400 8.2640 7.9776 7.5547 4.3987 3.2748 4.9813 6.9932 4.3497 1.3209 1.9094 5.9863 6.0424 7.0552 1.5911 6.3466 1.5666 5.3951 1.3966 5.5213 1.4063 3.0501 2.0357 2.1104 2.7080 2.7234 1.5012 1.2951 4.8717 3.4121 1.2955 2.0494 2.0699 2.6783 2.7084 4.3329 1.5930 11.6858 9.2814 10.1220 6.0687 2.6640 2.7609 1.1965 4.3445 3.9694 6.6336 7.3989 5.9477 7.1309 8.1710 12.1800 1.0696 1.0972 1.0867 1.0904 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