Gaussian 09 GINC-KIMIK2032 CBGUSER 000278785 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1928999999998 0 1 AuxInfo=1/0/N:23,22,20,21,18,19,11,15,10,14,16,17,7,12,9,13,8,5,6,3,4,2,1/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s8;s7;s7;s2s10;s1s5;s9s12;s11s13;s1;s16;s17;s17;s18;s19;s20s21;s2;s10;s11;s14;s15;s16;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15535.inp" -scrdir="/scratch/" chk=000278785.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 6 7 7 7 8 9 10 10 11 11 12 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 13 16 12 23 6 6 8 13 9 8 10 11 9 14 12 24 15 25 14 15 26 27 17 28 29 18 19 20 30 21 31 22 32 22 33 34 35 36 37 1.3553 1.481 1.3761 1.4486 1.2148 1.2147 1.3939 1.3361 1.4971 1.4281 1.411 1.4449 1.4259 1.3795 1.3925 1.0905 1.3615 1.0921 1.4202 1.4493 1.09 1.0887 1.4998 1.1055 1.107 1.4028 1.4023 1.3974 1.089 1.3975 1.0902 1.399 1.089 1.3985 1.0888 1.0885 1.0994 1.0938 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 3 3 4 8 8 10 5 5 7 6 6 8 7 7 12 7 7 15 2 2 10 1 1 5 9 9 12 11 11 13 1 1 1 17 17 28 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 35 35 36 1 2 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 13 4 9 9 10 11 11 7 9 9 8 14 14 12 24 24 15 25 25 10 14 14 5 15 15 12 26 26 13 27 27 17 28 29 28 29 29 18 19 19 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 35 36 37 36 37 37 117.0655 118.13 117.0863 126.0855 116.925 116.9561 119.8927 117.7365 122.3709 122.2725 119.2567 118.4708 119.2281 118.8662 121.9057 119.4819 120.7633 119.7548 120.4089 118.264 121.3271 113.394 124.73 121.876 120.8508 114.2692 124.8799 118.3728 121.0131 120.6141 117.6158 123.768 118.6159 103.9762 107.9351 107.8402 114.1484 112.8226 109.676 119.5879 120.3873 120.0156 119.7803 120.3707 119.8488 119.9055 119.6044 120.4869 120.2184 119.8076 119.9737 120.1145 119.8592 120.0262 119.9627 119.9953 120.042 101.4126 110.5007 110.4984 110.787 110.7866 112.3452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 23 23 12 12 12 13 13 8 8 3 3 4 4 10 10 11 11 8 8 11 11 8 8 10 10 5 5 7 7 6 6 8 8 7 7 24 24 7 7 25 25 2 2 10 10 1 1 5 5 1 1 28 28 29 29 16 16 19 19 16 16 18 18 17 17 30 30 17 17 31 31 18 18 32 32 19 19 33 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 16 12 12 23 23 23 8 8 13 13 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 15 17 28 29 10 14 35 36 37 7 9 1 15 8 14 8 14 5 9 5 9 12 24 12 24 15 25 15 25 6 14 6 14 12 26 12 26 2 14 2 14 13 27 13 27 9 26 9 26 11 27 11 27 18 19 18 19 18 19 20 30 20 30 21 31 21 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 0.8079 -179.2851 179.1116 57.5328 -60.8881 -179.9867 0.0188 179.981 62.4641 -62.5035 -0.0983 179.9314 179.9329 0.0362 91.7682 -88.2291 -90.2048 89.7979 -179.9253 0.0452 0.1069 -179.9226 -0.0008 -179.9974 179.9655 -0.0312 -0.0516 179.9093 179.9814 -0.0577 -0.0941 179.9031 179.9345 -0.0683 -179.9581 0.0479 0.0447 -179.9493 179.9814 -0.0239 -0.022 179.9728 -0.0061 179.8205 -179.9658 -0.1392 179.9964 -0.0096 0.0023 179.9963 -179.8876 0.2767 0.0151 -179.8206 -138.8816 42.2218 -21.5364 159.567 104.5501 -74.3465 -178.4044 1.4861 0.4964 -179.6132 178.8389 -1.8107 -0.0529 179.2974 -0.5236 179.6613 179.5854 -0.2298 -0.3656 179.7544 -179.7101 0.4099 0.1068 -179.8325 179.9216 -0.0177 0.3397 -179.721 -179.7805 0.1588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 11152 LenP2D= 35276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.42D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00299 0.00727 0.01042 0.01542 0.01637 0.01649 0.01705 0.01807 0.01838 0.01915 0.01993 0.02004 0.02019 0.02056 0.02065 0.02085 0.02088 0.02093 0.02104 0.02107 0.02110 0.02114 0.02117 0.02144 0.02182 0.02262 0.02289 0.02686 0.06247 0.07192 0.08950 0.10081 0.10630 0.11578 0.13680 0.14903 0.15309 0.15969 0.15992 0.15998 0.16000 0.16000 0.16001 0.16004 0.16005 0.16147 0.16472 0.21466 0.21966 0.22007 0.22116 0.22610 0.23096 0.23583 0.23713 0.23985 0.24605 0.24790 0.24975 0.25113 0.25209 0.26570 0.29307 0.29551 0.31485 0.32840 0.33008 0.33204 0.33765 0.34199 0.34370 0.34390 0.34573 0.34766 0.34786 0.34900 0.34930 0.34946 0.34954 0.34983 0.35622 0.35829 0.37590 0.38494 0.39080 0.40547 0.41614 0.41701 0.42139 0.42760 0.44769 0.45080 0.45461 0.45509 0.45899 0.46144 0.46391 0.47389 0.51267 0.54306 0.57431 0.67574 0.97119 1.08398 RFO step: Lambda=-1.02541557D-07. 1 2 3 0.00174405 0.00000162 0.00000000 0.00000093 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.61113 2.82913 2.64084 2.77537 2.45480 2.42928 2.60819 2.52550 2.80007 2.74563 2.67986 2.72749 2.71102 2.65002 2.65661 2.06914 2.61823 2.06985 2.68718 2.72285 2.06476 2.06426 2.85676 2.08615 2.09122 2.67664 2.67948 2.67170 2.07284 2.66786 2.06950 2.67093 2.07055 2.67434 2.07099 2.07073 2.07722 2.09117 2.09143 2.02772 2.05657 2.06362 2.16335 2.04014 2.07918 2.10923 2.04157 2.13237 2.13241 2.11838 2.03181 2.12262 2.02381 2.13675 2.10456 2.10483 2.07378 2.10025 2.07804 2.10489 2.02668 2.16419 2.09230 2.09238 2.01934 2.17146 2.09075 2.05944 2.13299 2.05624 2.14482 2.08208 1.88219 1.89987 1.87620 1.96596 1.96453 1.87239 2.08851 2.11426 2.07963 2.10356 2.08918 2.09044 2.10067 2.08197 2.10041 2.09562 2.09126 2.09627 2.09882 2.09115 2.09321 2.08799 2.09744 2.09774 1.83113 1.94134 1.94147 1.91567 1.91490 1.91758 0.00281 -3.13515 -3.13181 1.01340 -1.00940 -3.12836 0.01783 3.13080 1.06069 -1.08313 -0.03139 -3.13494 -3.14102 -0.00340 2.55477 -0.58179 -0.61997 2.52666 -3.09576 0.00957 0.04116 -3.13670 0.01899 -3.12966 -3.11768 0.01685 -0.01651 3.12745 3.12033 -0.01888 -0.07294 3.06330 3.10461 -0.04234 -3.10051 0.03782 0.04616 -3.09869 3.12965 -0.01634 -0.00501 3.13219 -0.01490 3.13678 3.12428 -0.00722 3.12124 -0.01695 -0.01560 3.12940 -3.11866 0.01322 0.02676 -3.12455 -2.43327 0.75137 -0.33645 2.84819 1.78329 -1.31525 -3.08912 0.05206 0.01028 -3.13173 3.09760 -0.06142 -0.00116 3.12301 -0.01039 3.13940 3.13162 -0.00178 -0.00787 3.13571 -3.13186 0.01172 0.00129 -3.13623 3.13467 -0.00286 0.00779 -3.13787 -3.13579 0.00174 -0.00002 0.00001 0.00004 -0.00003 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00006 -0.00005 -0.00007 0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00003 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00015 0.00002 -0.00081 -0.00108 -0.00104 -0.00102 0.00012 -0.00011 0.00068 0.00065 0.00073 -0.00040 0.00006 -0.00033 0.00058 -0.00075 -0.00069 -0.00128 -0.00122 0.00010 -0.00034 0.00007 -0.00037 0.00023 0.00014 0.00026 0.00017 0.00009 0.00018 0.00006 0.00015 -0.00026 -0.00032 0.00017 0.00011 0.00017 0.00056 0.00023 0.00062 -0.00008 0.00013 0.00000 0.00021 0.00006 0.00028 -0.00003 0.00019 -0.00013 -0.00053 -0.00036 -0.00076 0.00045 0.00024 -0.00042 -0.00063 -0.00184 -0.00186 -0.00176 -0.00177 -0.00180 -0.00181 0.00000 0.00006 0.00002 0.00007 -0.00006 -0.00001 -0.00006 -0.00002 0.00007 0.00004 0.00001 -0.00002 0.00003 -0.00004 -0.00002 -0.00008 -0.00010 0.00005 -0.00007 0.00008 0.00006 -0.00010 0.00012 -0.00003 2.61110 2.82920 2.64096 2.77532 2.45474 2.42931 2.60810 2.52551 2.80000 2.74552 2.67993 2.72749 2.71120 2.64983 2.65644 2.06916 2.61827 2.06983 2.68737 2.72285 2.06472 2.06428 2.85658 2.08620 2.09123 2.67665 2.67948 2.67167 2.07286 2.66785 2.06951 2.67094 2.07055 2.67435 2.07099 2.07074 2.07720 2.09124 2.09150 2.02772 2.05656 2.06363 2.16327 2.04012 2.07925 2.10918 2.04155 2.13244 2.13250 2.11824 2.03185 2.12266 2.02375 2.13676 2.10457 2.10487 2.07373 2.10018 2.07819 2.10480 2.02665 2.16415 2.09237 2.09253 2.01929 2.17137 2.09066 2.05976 2.13276 2.05632 2.14474 2.08208 1.88220 1.89998 1.87613 1.96588 1.96462 1.87235 2.08834 2.11440 2.07966 2.10355 2.08916 2.09047 2.10065 2.08195 2.10045 2.09562 2.09127 2.09627 2.09881 2.09117 2.09320 2.08801 2.09745 2.09772 1.83109 1.94144 1.94153 1.91567 1.91493 1.91743 0.00283 -3.13596 -3.13289 1.01236 -1.01042 -3.12824 0.01772 3.13148 1.06133 -1.08240 -0.03179 -3.13488 -3.14135 -0.00282 2.55402 -0.58248 -0.62125 2.52544 -3.09566 0.00923 0.04123 -3.13707 0.01922 -3.12952 -3.11742 0.01703 -0.01642 3.12764 3.12040 -0.01873 -0.07320 3.06297 3.10478 -0.04224 -3.10034 0.03838 0.04639 -3.09807 3.12956 -0.01621 -0.00501 3.13240 -0.01484 3.13706 3.12425 -0.00704 3.12111 -0.01748 -0.01595 3.12864 -3.11820 0.01346 0.02634 -3.12518 -2.43512 0.74952 -0.33821 2.84642 1.78149 -1.31707 -3.08912 0.05211 0.01030 -3.13166 3.09754 -0.06143 -0.00122 3.12299 -0.01033 3.13943 3.13163 -0.00180 -0.00784 3.13567 -3.13187 0.01164 0.00119 -3.13618 3.13460 -0.00278 0.00785 -3.13797 -3.13567 0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.007094 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.968328e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 6 7 7 7 8 9 10 10 11 11 12 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 13 16 12 23 6 6 8 13 9 8 10 11 9 14 12 24 15 25 14 15 26 27 17 28 29 18 19 20 30 21 31 22 32 22 33 34 35 36 37 1.3818 1.4971 1.3975 1.4687 1.299 1.2855 1.3802 1.3364 1.4817 1.4529 1.4181 1.4433 1.4346 1.4023 1.4058 1.0949 1.3855 1.0953 1.422 1.4409 1.0926 1.0924 1.5117 1.1039 1.1066 1.4164 1.4179 1.4138 1.0969 1.4118 1.0951 1.4134 1.0957 1.4152 1.0959 1.0958 1.0992 1.1066 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 12 8 3 3 4 8 8 10 5 5 7 6 6 8 7 7 12 7 7 15 2 2 10 1 1 5 9 9 12 11 11 13 1 1 1 17 17 28 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 35 35 36 1 2 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 13 4 9 9 10 11 11 7 9 9 8 14 14 12 24 24 15 25 25 10 14 14 5 15 15 12 26 26 13 27 27 17 28 29 28 29 29 18 19 19 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 35 36 37 36 37 37 116.1798 117.8326 118.2366 123.9507 116.8914 119.1284 120.8502 116.9735 122.1757 122.1782 121.3744 116.4139 121.617 115.9555 122.4268 120.5822 120.5978 118.8188 120.3354 119.0631 120.6014 116.1205 123.9989 119.8802 119.8844 115.6996 124.4157 119.7912 117.9971 122.2114 117.8137 122.8894 119.2944 107.8418 108.8546 107.4985 112.6413 112.5595 107.2798 119.6627 121.1381 119.1539 120.5252 119.7013 119.7736 120.3597 119.2881 120.3446 120.0703 119.8207 120.1073 120.2534 119.8142 119.9323 119.6332 120.1746 120.1917 104.9158 111.2308 111.238 109.7598 109.7154 109.8692 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 13 23 23 12 12 12 13 13 8 8 3 3 4 4 10 10 11 11 8 8 11 11 8 8 10 10 5 5 7 7 6 6 8 8 7 7 24 24 7 7 25 25 2 2 10 10 1 1 5 5 1 1 28 28 29 29 16 16 19 19 16 16 18 18 17 17 30 30 17 17 31 31 18 18 32 32 19 19 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 16 16 16 12 12 23 23 23 8 8 13 13 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 15 17 28 29 10 14 35 36 37 7 9 1 15 8 14 8 14 5 9 5 9 12 24 12 24 15 25 15 25 6 14 6 14 12 26 12 26 2 14 2 14 13 27 13 27 9 26 9 26 11 27 11 27 18 19 18 19 18 19 20 30 20 30 21 31 21 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 0.1609 -179.6307 -179.4394 58.0635 -57.8346 -179.2418 1.0213 179.3816 60.7729 -62.0587 -1.7988 -179.6191 -179.9672 -0.1948 146.3773 -33.3344 -35.5217 144.7667 -177.3739 0.5482 2.3581 -179.7198 1.0881 -179.3165 -178.6298 0.9656 -0.9462 179.1898 178.782 -1.082 -4.1789 175.5139 177.881 -2.4262 -177.6462 2.167 2.6448 -177.5421 179.3156 -0.936 -0.2869 179.4614 -0.8539 179.7243 179.008 -0.4139 178.8339 -0.9711 -0.8936 179.3014 -178.6858 0.7575 1.5332 -179.0235 -139.4163 43.0504 -19.2774 163.1893 102.1749 -75.3585 -176.9935 2.9826 0.589 -179.4349 177.4792 -3.5189 -0.0665 178.9354 -0.5955 179.8741 179.4284 -0.102 -0.4508 179.6628 -179.4421 0.6715 0.0742 -179.693 179.6032 -0.164 0.4464 -179.7865 -179.6673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:23,22,20,21,18,19,11,15,10,14,16,17,7,12,9,13,8,5,6,3,4,2,1/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s8;s7;s7;s2s10;s1s5;s9s12;s11s13;s1;s16;s17;s17;s18;s19;s20s21;s2;s10;s11;s14;s15;s16;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.642618 0.000000 5.346658 5.538649 0.000000 5.321840 5.551064 2.165495 0.000000 2.340774 5.573884 3.362782 3.342864 0.000000 5.011691 4.953667 1.214758 1.214710 2.839553 0.000000 4.117810 3.625045 4.489987 4.481667 2.471505 3.823011 0.000000 3.590056 4.179958 3.214138 3.203048 1.393926 2.521693 1.428104 0.000000 4.772639 3.698007 2.315993 2.316335 2.432874 1.497065 2.452353 1.425872 0.000000 5.528544 2.313943 4.977973 4.977691 3.746778 4.308287 1.411045 2.457459 2.811225 0.000000 3.594286 4.815768 5.585636 5.571628 2.846618 4.980749 1.444899 2.459250 3.760666 2.502386 0.000000 6.311727 1.376090 4.428138 4.436137 4.201654 3.777418 2.421594 2.808214 2.404519 1.392497 3.762170 0.000000 1.355284 6.295994 4.639684 4.617355 1.336124 4.175659 2.764896 2.329019 3.634243 4.174863 2.404866 4.976558 0.000000 6.014029 2.477345 3.148409 3.160136 3.707095 2.477515 2.836996 2.452584 1.379462 2.458571 4.281028 1.420167 4.781189 0.000000 2.356273 6.030399 5.666679 5.647030 2.469924 5.139776 2.435717 2.800113 4.225809 3.734543 1.361454 4.857032 1.449319 5.078912 0.000000 1.480954 8.293638 4.947741 4.914904 2.719781 4.755152 5.021818 4.113689 4.970531 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1.511735 0.000000 3.653282 10.776936 7.757498 5.825611 5.161014 6.827744 7.497645 6.519862 7.255192 8.867321 7.227603 9.381085 4.850260 8.654124 6.008520 2.531988 1.416419 0.000000 2.878503 10.490688 8.234000 6.628329 4.972550 7.292473 6.964502 6.306993 7.335824 8.367694 6.370458 9.123436 4.216974 8.662031 5.040385 2.551996 1.417922 2.444081 0.000000 4.807400 12.156978 9.106825 7.210719 6.518904 8.216962 8.811629 7.888905 8.655273 10.199774 8.434175 10.760336 6.096997 10.054355 7.150265 3.835851 2.457504 1.413803 2.825367 0.000000 4.243159 11.901071 9.516737 7.872764 6.367716 8.606538 8.358511 7.710894 8.721171 9.764617 7.706794 10.533594 5.601594 10.059289 6.352329 3.846333 2.455015 2.821551 1.411769 2.445100 0.000000 5.047614 12.674461 9.910307 8.129290 7.036347 9.017947 9.194644 8.413008 9.311458 10.605549 8.647280 11.285084 6.414773 10.692429 7.300826 4.352269 2.841457 2.449295 2.451349 1.413397 1.415202 0.000000 8.764244 1.468663 4.972099 6.263895 6.521919 5.131494 4.906702 5.173769 4.282709 3.722871 6.205408 2.454871 7.435087 2.880898 7.360174 9.185652 10.694588 11.525102 11.427686 12.924852 12.836020 13.532653 0.000000 6.230922 2.565940 6.058877 6.149307 4.663399 5.392225 2.188766 3.492331 3.913858 1.094939 2.758277 2.158519 4.876435 3.433139 4.135503 7.216879 8.580757 9.657483 8.996292 10.952029 10.369136 11.276427 4.031147 0.000000 4.545327 4.997919 6.962101 6.334295 3.940815 5.982548 2.195182 3.465924 4.643897 2.741437 1.095316 4.140860 3.428677 4.922687 2.159726 5.855291 6.974747 8.152544 7.144775 9.302933 8.427657 9.428080 6.418691 2.540081 0.000000 6.947234 2.795719 2.430598 3.763150 4.596319 2.590318 3.927816 3.455140 2.144502 3.451051 5.370030 2.207324 5.765116 1.092622 6.153778 7.058332 8.558860 9.263723 9.434423 10.665518 10.812977 11.375520 2.591692 4.352459 6.005620 0.000000 2.591150 7.057132 7.385876 6.161708 3.417628 6.251667 3.465524 3.893735 5.328074 4.679004 2.180957 5.906632 2.193084 6.177184 1.092361 4.083007 4.848786 6.066641 4.822427 7.057331 6.014074 7.037874 8.350464 4.884308 2.536401 7.239057 0.000000 2.127972 8.145333 5.441681 3.427662 2.639601 4.353093 5.014811 3.933035 4.638205 6.324992 5.021515 6.755213 2.706893 6.026119 4.058413 1.103945 2.188364 2.672626 3.465090 4.080006 4.634950 4.884411 8.883920 7.185129 6.048550 6.673589 4.522123 0.000000 2.112411 8.081146 5.241099 3.811063 2.617838 4.371148 4.978889 3.911997 4.617310 6.276978 4.990519 6.699606 2.684975 5.978275 4.038978 1.106627 2.189424 3.169375 3.002746 4.407803 4.289462 4.862854 8.812714 7.135503 6.015055 6.619679 4.511096 1.780190 0.000000 3.980020 10.516033 7.262613 5.232588 5.055144 6.348503 7.431866 6.344485 6.919679 8.744266 7.332409 9.134038 4.978336 8.308348 6.225079 2.732611 2.179230 1.096898 3.438998 2.177658 3.918420 3.441358 11.170741 9.594370 8.306128 8.837135 6.429621 2.424354 3.336626 0.000000 2.604708 9.980638 8.136710 6.712610 4.698693 7.202463 6.435278 5.941293 7.061754 7.811780 5.739020 8.649902 3.807698 8.315685 4.432319 2.757130 2.174648 3.434245 1.095132 3.920435 2.180494 3.445305 10.984292 8.365740 6.439605 9.145773 4.143573 3.802551 3.045041 4.340754 0.000000 5.755358 12.908121 9.645099 7.703828 7.323291 8.792282 9.652517 8.670298 9.344408 11.019986 9.339047 11.515723 6.995996 10.742694 8.083785 4.707688 3.447346 2.177165 3.921040 1.095686 3.440025 2.179881 13.615262 11.801930 10.224523 11.293951 8.022195 4.764732 5.266706 2.503364 5.016089 0.000000 4.906539 12.480377 10.327436 8.783449 7.085921 9.434490 8.910643 8.383973 9.455826 10.298820 8.148625 11.140169 6.219303 10.754125 6.799826 4.725299 3.445909 3.917453 2.175456 3.438775 1.095918 2.179817 13.468397 10.828952 8.775542 11.543681 6.336586 5.597099 5.092355 5.014309 2.509937 4.346938 0.000000 6.110304 13.764635 10.962864 9.186978 8.130275 10.091765 10.268184 9.506040 10.405603 11.681279 9.679622 12.376554 7.484358 11.787235 8.319939 5.447958 3.937240 3.443129 3.444351 2.180684 2.182492 1.095783 14.627460 12.333298 10.426690 12.464807 7.992211 5.960448 5.935703 4.347006 4.351426 2.513800 2.513105 0.000000 9.712394 2.048493 6.046738 7.355773 7.519594 6.230487 5.726235 6.153431 5.348342 4.427085 6.930381 3.325672 8.361164 3.951796 8.162602 10.206526 11.711180 12.569456 12.403789 13.966073 13.814903 14.546547 1.099216 4.494576 6.999051 3.685266 9.105033 9.924172 9.847719 12.230771 11.919203 14.669803 14.416501 15.640531 0.000000 8.763537 2.135087 4.506689 6.117639 6.495265 4.892157 5.124884 5.212356 4.207045 4.083846 6.463049 2.775989 7.481221 2.866465 7.531512 9.079874 10.579084 11.420005 11.290777 12.806881 12.690680 13.395801 1.106597 4.520738 6.770782 2.384656 8.547073 8.837227 8.582414 11.085899 10.841854 13.504733 13.311545 14.484612 1.804245 0.000000 8.818550 2.135283 4.717013 5.898857 6.531962 4.868405 5.146068 5.229835 4.205990 4.097357 6.492904 2.785200 7.526000 2.870947 7.569873 9.136680 10.645860 11.361578 11.493865 12.773558 12.889203 13.483342 1.106737 4.531424 6.797974 2.388981 8.587679 8.707575 8.821418 10.910912 11.146951 13.393446 13.592327 14.578042 1.803868 1.811607 0.000000 0.6442882 0.1061643 0.0930431 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= 240 241 241 241 241 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 13861 NPrTT= 72156 LenC2= 11096 LenP2D= 35054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.24D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1064.72384417868 -1064.33263086471 0.391213313960 -1058.88158695110 5.451043913611 -1064.79405190709 -5.912464955991 -1065.07778599343 -0.283734086333 -1065.12097063795 -0.043184644526 -1065.13394506301 -0.012974425055 -1065.13968316568 -0.005738102669 -1065.14010863435 -0.000425468669 -1065.14022545366 -0.000116819313 -1065.14025830234 -0.000032848682 -1065.14029015883 -0.000031856487 -1065.14030145143 -0.000011292603 -1065.14046234441 -0.000160892976 -1065.14046212723 0.000000217179 -1065.14046268290 -0.000000555673 -1065.14046270092 -0.000000018023 -1065.14046273429 -0.000000033366 -1065.14046274352 -0.000000009229 -1065.14046274427 -0.000000000753 -1065.14046274430 -0.000000000031 -1065.14046274432 -0.000000000020 -1065.14046274 22 1.061346401839e+03 -5.998150477074e+03 2.115761021847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.49614323e-01 1.09277922e+00 -2.42952402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008463582 0.002253738 -0.000678265 0.007110129 0.004679473 -0.000942403 -0.015661836 -0.057614050 -0.079370562 -0.018392612 -0.020280066 0.095482266 0.002794406 0.000148370 0.000290664 0.030523554 0.072791404 -0.015109480 0.002444432 0.008680995 -0.001775562 -0.014251212 -0.011388985 0.002319147 -0.010117776 0.009388850 -0.001899308 -0.009277308 0.002551466 -0.000554910 0.019496031 0.002350126 -0.000530554 -0.001058712 0.005504998 -0.001163437 0.015479054 0.005399336 -0.002055418 0.010811653 -0.001761469 0.000335491 -0.015864172 -0.008561334 0.001909024 0.001347767 0.003045240 -0.000980578 0.006592822 -0.007979661 0.005036116 0.002458611 -0.002771349 0.002465674 0.003166717 0.002968319 -0.006628275 -0.007474461 -0.004777682 0.006982590 -0.002378860 0.005600949 -0.007302803 -0.010838724 0.000583741 0.000614025 0.008677771 0.012041060 -0.002451748 0.002285876 0.001222862 -0.000245390 0.000427692 0.002307433 -0.000451504 0.000573543 -0.002559985 0.000513504 -0.001510292 0.001815932 -0.000357171 -0.002072864 -0.003385867 -0.001850745 0.001408069 -0.001365695 0.002333790 0.002765429 -0.002576107 0.003399575 0.001766411 0.001431318 -0.001559177 -0.002904194 -0.001829891 0.003210065 -0.002088927 0.002709212 -0.003377768 -0.005001363 0.000657793 -0.000012490 0.004462632 -0.007064116 0.001468632 0.001385021 -0.008143344 -0.003459828 0.001379276 -0.006073016 0.006396814 0.095482266 0.016268326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1065.16312029604 -1065.16318260800 -0.000062311959 -1065.16324403627 -0.000061428269 -1065.16321834825 0.000025688020 -1065.16324378767 -0.000025439418 -1065.16324551457 -0.000001726908 -1065.16324551788 -0.000000003307 -1065.16324555719 -0.000000039314 -1065.16324555903 -0.000000001832 -1065.16324555912 -0.000000000094 -1065.16324555912 -0.000000000001 -1065.16324556 11 1.060220028745e+03 -5.961550442684e+03 2.098306579440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.814078 -18.807870 -18.795105 -18.791440 -14.204420 -14.011314 -10.009845 -9.993286 -9.978706 -9.975408 -9.966709 -9.955272 -9.948892 -9.943188 -9.942832 -9.935820 -9.934530 -9.917817 -9.907482 -9.907202 -9.907043 -9.906755 -9.904694 -1.101728 -0.992548 -0.990975 -0.945348 -0.885062 -0.808490 -0.779168 -0.768070 -0.731131 -0.718903 -0.695851 -0.674657 -0.666852 -0.643857 -0.634396 -0.601022 -0.574606 -0.547688 -0.543377 -0.529056 -0.511544 -0.498693 -0.495886 -0.468517 -0.464242 -0.457667 -0.456754 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13237 0.85928 0.94883 0.90649 1.03553 1.11411 1.27247 0.23933 0.29554 0.45518 1.13233 0.85936 0.94536 0.90244 0.98234 1.14120 1.30642 0.18835 0.32977 0.47413 1.13277 0.85884 0.99025 0.93129 1.12870 1.05971 1.09553 0.35960 0.28967 0.37138 1.13278 0.85878 0.99489 0.92783 0.93138 1.38000 0.96767 0.23633 0.44531 0.29731 1.15962 0.83038 0.87594 0.74145 0.95386 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-0.576712 -0.277357 0.347182 0.103033 -0.513303 -0.325833 -0.408297 0.450796 -0.437947 -0.367967 -0.220509 -0.221773 -0.238952 -0.535458 0.265181 0.252594 0.293888 0.260404 0.251544 0.244563 0.237847 0.246848 0.227930 0.225709 0.228800 0.251192 0.231131 0.228021 0.00000 9.56926050e-01 1.39139907e+00 -3.87530881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4323 3.5366 -0.9850 4.4038 -95.7483 -138.0735 -132.5536 1.4371 0.9821 -3.7532 26.3768 -15.9483 -10.4285 1.4371 0.9821 -3.7532 96.0592 93.8025 -11.5903 -6.3923 -55.7305 7.9618 -15.4271 0.3446 -18.8695 19.8452 -10014.7727 -1862.5423 -416.7976 -301.4846 50.9725 217.1471 206.1924 8.9878 213.8490 -2417.3992 -2107.2780 -370.8601 -87.5593 -18.3151 13.1145 0 -1065.1632456 7.353E-9 2.813E-5 19.6105024,-11.8572001,-7.7533023,1.0684622,0.7301818,-2.790399 C01 [X(C17H14N2O4)] 0.956926 1.3913991 -0.3875309 @ 0.000018907 0.000017570 -0.000021108 0.000062725 -0.000011130 -0.000012640 -0.000018388 0.000030969 0.000031233 -0.000004533 -0.000036665 0.000033289 0.000084478 0.000007564 -0.000022056 0.000017313 -0.000013563 -0.000051492 -0.000030153 -0.000040294 -0.000007362 -0.000044772 0.000073314 -0.000001024 0.000068206 -0.000031259 -0.000003907 0.000040622 -0.000053309 0.000005457 0.000045615 0.000012442 -0.000010090 -0.000052897 0.000089561 -0.000004947 -0.000066981 -0.000003478 0.000043413 -0.000074352 -0.000057466 0.000045290 -0.000015056 -0.000011494 -0.000003723 -0.000053922 -0.000008995 -0.000029209 0.000053721 0.000024924 -0.000015901 -0.000009994 -0.000017151 -0.000006215 -0.000011409 0.000009306 0.000020274 0.000019141 0.000004828 0.000003359 0.000004582 -0.000005526 0.000000886 0.000004039 -0.000008533 -0.000006543 -0.000021550 0.000051949 -0.000002931 0.000007225 0.000007298 -0.000000538 -0.000014933 0.000000015 -0.000000005 0.000005466 0.000009492 -0.000024161 -0.000002888 0.000003082 -0.000010640 -0.000011476 -0.000004438 0.000023960 0.000001925 -0.000007646 0.000014901 0.000005760 -0.000001913 0.000007849 0.000004472 0.000001519 -0.000002643 0.000000120 -0.000002202 0.000003515 -0.000002454 0.000002489 -0.000001291 -0.000003445 0.000004199 0.000001862 -0.000004092 0.000006058 -0.000000200 0.000002476 -0.000022594 -0.000009880 -0.000003499 -0.000018921 0.000013221 296.1928999999998 AuxInfo=1/0/N:23,22,20,21,18,19,11,15,10,14,16,17,7,12,9,13,8,5,6,3,4,2,1/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s8;s7;s7;s2s10;s1s5;s9s12;s11s13;s1;s16;s17;s17;s18;s19;s20s21;s2;s10;s11;s14;s15;s16;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000278785 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:23,22,20,21,18,19,11,15,10,14,16,17,7,12,9,13,8,5,6,3,4,2,1/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s8;s7;s7;s2s10;s1s5;s9s12;s11s13;s1;s16;s17;s17;s18;s19;s20s21;s2;s10;s11;s14;s15;s16;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28094.inp" -scrdir="/scratch/" chk=000278785-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 000278785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000041 0.094415 0.028272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.898662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.8606193582 258 608 258 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:23,22,20,21,18,19,11,15,10,14,16,17,7,12,9,13,8,5,6,3,4,2,1/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s8;s7;s7;s2s10;s1s5;s9s12;s11s13;s1;s16;s17;s17;s18;s19;s20s21;s2;s10;s11;s14;s15;s16;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.754857 0.000000 6.245524 5.111023 0.000000 4.641031 5.989895 2.281503 0.000000 2.352758 5.653205 4.098166 2.810844 0.000000 5.118075 4.934374 1.299022 1.285522 2.932496 0.000000 4.167627 3.694605 4.786541 4.351526 2.480287 3.838436 0.000000 3.605325 4.274229 3.626564 2.949147 1.380196 2.546056 1.452926 0.000000 4.807023 3.748827 2.371535 2.387990 2.454542 1.481734 2.454299 1.434609 0.000000 5.584918 2.378885 4.994943 5.073420 3.766508 4.298332 1.418122 2.497042 2.819153 0.000000 3.649674 4.883048 6.048444 5.297070 2.845518 5.013708 1.443326 2.469116 3.761663 2.504834 0.000000 6.393708 1.397470 4.176231 4.760105 4.257873 3.766475 2.452751 2.878751 2.443380 1.405815 3.786132 0.000000 1.381751 6.386381 5.424420 4.058323 1.336438 4.268291 2.786993 2.331603 3.658542 4.203979 2.420477 5.037044 0.000000 6.065717 2.489453 2.773063 3.545288 3.743078 2.445596 2.835834 2.486399 1.402332 2.447488 4.278584 1.421994 4.817009 0.000000 2.389995 6.119592 6.328111 5.196735 2.457414 5.201234 2.454139 2.803933 4.237572 3.760421 1.385507 4.906441 1.440870 5.098388 0.000000 1.497114 8.365684 5.858197 4.107238 2.714443 4.829857 5.046541 4.093929 4.966904 6.417208 4.864948 6.969771 2.444566 6.343523 3.754040 0.000000 2.431780 9.853066 7.241545 5.457966 4.203991 6.269509 6.445242 5.583476 6.476940 7.841464 6.073800 8.459747 3.712338 7.854813 4.816490 1.511734 0.000000 3.653282 10.776936 7.757498 5.825611 5.161013 6.827744 7.497644 6.519862 7.255192 8.867321 7.227602 9.381084 4.850260 8.654123 6.008519 2.531988 1.416419 0.000000 2.878502 10.490687 8.234000 6.628329 4.972549 7.292473 6.964501 6.306992 7.335823 8.367693 6.370458 9.123436 4.216973 8.662030 5.040384 2.551996 1.417921 2.444081 0.000000 4.807400 12.156978 9.106825 7.210718 6.518903 8.216962 8.811628 7.888904 8.655272 10.199773 8.434175 10.760336 6.096996 10.054354 7.150265 3.835850 2.457504 1.413803 2.825367 0.000000 4.243159 11.901070 9.516737 7.872764 6.367715 8.606538 8.358510 7.710893 8.721171 9.764617 7.706793 10.533593 5.601594 10.059288 6.352328 3.846332 2.455015 2.821551 1.411769 2.445100 0.000000 5.047614 12.674461 9.910307 8.129290 7.036347 9.017947 9.194643 8.413008 9.311457 10.605548 8.647280 11.285083 6.414773 10.692428 7.300825 4.352268 2.841457 2.449295 2.451349 1.413398 1.415202 0.000000 8.764244 1.468663 4.972099 6.263895 6.521919 5.131493 4.906703 5.173769 4.282709 3.722871 6.205408 2.454871 7.435087 2.880898 7.360174 9.185652 10.694588 11.525101 11.427685 12.924851 12.836020 13.532653 0.000000 6.230922 2.565941 6.058877 6.149307 4.663399 5.392225 2.188766 3.492331 3.913858 1.094940 2.758277 2.158520 4.876435 3.433139 4.135503 7.216879 8.580757 9.657483 8.996291 10.952029 10.369135 11.276427 4.031147 0.000000 4.545327 4.997920 6.962101 6.334295 3.940815 5.982548 2.195183 3.465925 4.643897 2.741437 1.095317 4.140861 3.428677 4.922687 2.159727 5.855291 6.974747 8.152544 7.144775 9.302933 8.427656 9.428079 6.418691 2.540081 0.000000 6.947234 2.795719 2.430597 3.763150 4.596318 2.590317 3.927816 3.455140 2.144502 3.451050 5.370029 2.207323 5.765115 1.092622 6.153778 7.058332 8.558860 9.263722 9.434422 10.665517 10.812977 11.375519 2.591693 4.352459 6.005620 0.000000 2.591150 7.057132 7.385876 6.161708 3.417628 6.251667 3.465524 3.893735 5.328074 4.679004 2.180957 5.906632 2.193085 6.177184 1.092361 4.083007 4.848786 6.066641 4.822426 7.057331 6.014074 7.037873 8.350464 4.884308 2.536400 7.239056 0.000000 2.127972 8.145333 5.441682 3.427662 2.639602 4.353093 5.014811 3.933036 4.638205 6.324992 5.021516 6.755213 2.706894 6.026119 4.058413 1.103945 2.188364 2.672625 3.465089 4.080005 4.634949 4.884410 8.883921 7.185129 6.048550 6.673589 4.522124 0.000000 2.112411 8.081145 5.241099 3.811063 2.617838 4.371148 4.978888 3.911996 4.617309 6.276977 4.990518 6.699605 2.684974 5.978274 4.038977 1.106628 2.189424 3.169375 3.002746 4.407803 4.289462 4.862854 8.812713 7.135503 6.015054 6.619678 4.511096 1.780190 0.000000 3.980020 10.516033 7.262613 5.232588 5.055144 6.348503 7.431866 6.344485 6.919679 8.744266 7.332409 9.134038 4.978337 8.308348 6.225079 2.732611 2.179231 1.096897 3.438998 2.177657 3.918420 3.441358 11.170741 9.594371 8.306128 8.837135 6.429622 2.424354 3.336626 0.000000 2.604708 9.980638 8.136711 6.712610 4.698693 7.202463 6.435278 5.941293 7.061755 7.811780 5.739020 8.649902 3.807698 8.315685 4.432319 2.757131 2.174648 3.434246 1.095132 3.920435 2.180494 3.445305 10.984292 8.365740 6.439605 9.145773 4.143573 3.802552 3.045042 4.340755 0.000000 5.755357 12.908120 9.645099 7.703827 7.323290 8.792282 9.652516 8.670298 9.344408 11.019986 9.339046 11.515723 6.995996 10.742694 8.083785 4.707688 3.447346 2.177165 3.921040 1.095686 3.440026 2.179882 13.615262 11.801929 10.224523 11.293950 8.022195 4.764731 5.266706 2.503364 5.016089 0.000000 4.906539 12.480377 10.327437 8.783449 7.085921 9.434491 8.910642 8.383973 9.455826 10.298820 8.148625 11.140169 6.219303 10.754125 6.799825 4.725299 3.445909 3.917454 2.175457 3.438776 1.095918 2.179817 13.468397 10.828952 8.775542 11.543681 6.336586 5.597099 5.092356 5.014309 2.509937 4.346938 0.000000 6.110304 13.764635 10.962865 9.186978 8.130275 10.091765 10.268184 9.506041 10.405604 11.681279 9.679622 12.376554 7.484359 11.787235 8.319939 5.447959 3.937241 3.443130 3.444352 2.180684 2.182493 1.095784 14.627460 12.333298 10.426690 12.464807 7.992212 5.960448 5.935704 4.347006 4.351427 2.513801 2.513105 0.000000 9.712394 2.048493 6.046738 7.355773 7.519594 6.230486 5.726235 6.153431 5.348342 4.427085 6.930381 3.325672 8.361164 3.951796 8.162603 10.206526 11.711179 12.569456 12.403788 13.966072 13.814902 14.546547 1.099216 4.494577 6.999051 3.685266 9.105033 9.924172 9.847718 12.230771 11.919203 14.669802 14.416501 15.640531 0.000000 8.763538 2.135086 4.506690 6.117640 6.495266 4.892157 5.124885 5.212356 4.207045 4.083846 6.463049 2.775989 7.481221 2.866466 7.531512 9.079875 10.579084 11.420005 11.290777 12.806881 12.690680 13.395801 1.106597 4.520739 6.770783 2.384656 8.547074 8.837227 8.582414 11.085900 10.841855 13.504733 13.311545 14.484613 1.804245 0.000000 8.818550 2.135284 4.717013 5.898858 6.531962 4.868405 5.146069 5.229836 4.205991 4.097358 6.492904 2.785200 7.526000 2.870948 7.569874 9.136681 10.645860 11.361578 11.493865 12.773559 12.889203 13.483343 1.106737 4.531425 6.797974 2.388982 8.587679 8.707576 8.821418 10.910913 11.146952 13.393446 13.592327 14.578043 1.803868 1.811607 0.000000 C17H14N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:23,22,20,21,18,19,11,15,10,14,16,17,7,12,9,13,8,5,6,3,4,2,1/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s8;s7;s7;s2s10;s1s5;s9s12;s11s13;s1;s16;s17;s17;s18;s19;s20s21;s2;s10;s11;s14;s15;s16;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6442882 0.1061643 0.0930431 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= 13861 NPrTT= 72156 LenC2= 11096 LenP2D= 35054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.24D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 239 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1064.74155086851 -1064.80183705706 -0.060286188546 -1058.42896784547 6.372869211585 -1064.77177985506 -6.342812009589 -1065.05833685063 -0.286556995570 -1064.89316656951 0.165170281115 -1065.01847999694 -0.125313427426 -1065.09336567638 -0.074885679440 -1065.10092591127 -0.007560234885 -1065.13936068298 -0.038434771714 -1065.16283342438 -0.023472741398 -1065.16299859667 -0.000165172296 -1065.16311375792 -0.000115161243 -1065.16312524284 -0.000011484922 -1065.16324116723 -0.000115924394 -1065.16323211520 0.000009052033 -1065.16324173269 -0.000009617489 -1065.16324222552 -0.000000492831 -1065.16324229148 -0.000000065964 -1065.16324232757 -0.000000036084 -1065.16324233282 -0.000000005252 -1065.16324233300 -0.000000000180 -1065.16324233307 -0.000000000067 -1065.16324233305 0.000000000014 -1065.16324233 24 1.060220109852e+03 -5.961550779231e+03 2.098306807688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862227. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 9.77D+02 1.79D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 8.19D+02 8.26D+00. 111 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.97D+00 1.21D-01. 111 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.62D-03 3.54D-03. 95 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.70D-07 3.64D-05. 21 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.29D-11 3.68D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 4.29D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 563 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.641 11.182 221.544 10.070 -9.629 109.893 700.833 47.940 506.401 54.102 -17.686 212.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3266.400S 2018-03-23T08:59:37.000+01:00 -18.81407 -18.80787 -18.79510 -18.79143 -14.20442 -14.01131 -10.00984 -9.99329 -9.97870 -9.97541 -9.96670 -9.95527 -9.94889 -9.94319 -9.94283 -9.93582 -9.93453 -9.91782 -9.90748 -9.90720 -9.90704 -9.90675 -9.90469 -1.10173 -0.99255 -0.99097 -0.94535 -0.88506 -0.80849 -0.77917 -0.76807 -0.73113 -0.71890 -0.69585 -0.67466 -0.66685 -0.64386 -0.63440 -0.60102 -0.57460 -0.54769 -0.54338 -0.52906 -0.51154 -0.49869 -0.49589 -0.46851 -0.46424 -0.45767 -0.45675 -0.44614 -0.43143 -0.43009 -0.42970 -0.41754 -0.40844 -0.39953 -0.39296 -0.38812 -0.38105 -0.38052 -0.37207 -0.36906 -0.35502 -0.35199 -0.32300 -0.31503 -0.31039 -0.30687 -0.30199 -0.29971 -0.29677 -0.26307 -0.26275 -0.25214 -0.24325 -0.23118 -0.22645 -0.22405 -0.21584 -0.20585 -0.13141 -0.09433 -0.05848 -0.04233 -0.03797 -0.03452 0.02521 0.02802 0.05140 0.05848 0.07624 0.08798 0.09619 0.10036 0.10351 0.10589 0.10949 0.12722 0.13209 0.13465 0.14234 0.14733 0.15388 0.15522 0.15633 0.15863 0.16252 0.16717 0.17567 0.18666 0.19144 0.20357 0.21366 0.21443 0.22283 0.22737 0.23320 0.23535 0.24246 0.24522 0.25661 0.26322 0.26767 0.27006 0.27671 0.28015 0.28277 0.29070 0.29870 0.30497 0.30910 0.31046 0.31890 0.33814 0.33908 0.34211 0.34401 0.34998 0.35330 0.35790 0.36077 0.36240 0.36534 0.37131 0.37526 0.37703 0.39422 0.39820 0.40291 0.40553 0.40926 0.41065 0.42051 0.42212 0.43161 0.43524 0.44403 0.45231 0.46528 0.47772 0.48012 0.48741 0.49723 0.50135 0.51798 0.53167 0.53989 0.55696 0.55920 0.58382 0.58823 0.59539 0.60257 0.60935 0.62025 0.62724 0.63351 0.64193 0.65529 0.66728 0.67548 0.68201 0.69569 0.71552 0.72717 0.72997 0.75435 0.76877 0.78077 0.79499 0.80380 0.81126 0.84038 0.86087 0.86615 0.87497 0.90191 0.91532 0.92339 0.92768 0.94816 0.95362 0.96070 0.96497 0.97514 0.99939 1.00264 1.03548 1.04005 1.04385 1.07129 1.07553 1.09062 1.10376 1.12106 1.13742 1.15262 1.16402 1.17352 1.18647 1.21248 1.25605 1.26870 1.31402 1.34681 1.35892 1.39582 1.41756 1.47638 1.48614 1.57213 1.72152 1.78049 1.80050 22.23662 22.32823 22.42608 22.49619 22.50890 22.52277 22.54202 22.55404 22.59748 22.60172 22.65502 22.66273 22.67790 22.70160 22.71742 22.76127 22.77555 31.34194 31.55210 41.46061 41.53515 41.55020 41.55448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.259167 -0.261692 -0.217750 -0.172261 0.013337 0.005527 0.506475 -0.197358 0.360478 -0.576701 -0.277289 0.346963 0.103031 -0.513297 -0.325887 -0.408204 0.450712 -0.437922 -0.367941 -0.220503 -0.221770 -0.238948 -0.535418 0.265164 0.252589 0.293889 0.260416 0.251535 0.244557 0.237842 0.246834 0.227930 0.225714 0.228799 0.251183 0.231122 0.228014 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 O O O O N N C C C C C C C C C C C C C C C C C -0.259167 -0.261692 -0.217750 -0.172261 0.013337 0.005527 0.506475 -0.197358 0.360478 -0.311537 -0.024701 0.346963 0.103031 -0.219409 -0.065471 0.087888 0.450712 -0.200080 -0.121107 0.007428 0.003943 -0.010149 0.174901 0.00000 9.29787769e-01 -1.46170609e+00 -2.29270478e-02 3.70641043e+02 1.11820102e+01 2.21543997e+02 1.00701553e+01 -9.62929135e+00 1.09893443e+02 -9.6724 -3.2043 -0.0003 0.0005 0.0005 3.0460 5.4485 13.8806 41.3417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.5099 13.8652 41.3339 45.1285 52.4906 82.5793 111.9603 122.8942 137.7731 157.5753 176.0255 191.4287 211.9964 228.4307 252.3511 283.4705 331.7237 349.4935 379.7905 384.9261 400.9734 403.0259 449.1489 455.0568 500.0542 509.9577 526.9042 549.2703 585.4571 614.1626 622.3566 623.8271 666.2722 699.2615 702.8811 711.5130 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