Gaussian 09 GINC-KIMIK2032 CBGUSER 000265910 EM64L-G09RevD.01 27-Feb-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 306.1728999999998 0 1 AuxInfo=1/0/N:20,21,22,15,19,17,12,18,23,16,14,13,10,9,8,7,6,5,11,2,3,4,1/E:(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,21.1,22.1/rA:36OOO1O1NNN2N2N2NNC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5;s3s4;;s5s7s12;s6s8s12;s5;s7s8;s9s12;s1s16;s2s15;s6;s18;s21;s1s11s22;s15;s15;s17;s19;s19;s20;s20;s20;s10;s10;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7265.inp" -scrdir="/scratch/" chk=000265910.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 000265910 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 16 16 16 16 14 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 15 15 15 16 17 18 19 19 20 20 20 21 21 22 22 18 23 19 36 11 11 10 13 15 9 14 20 13 16 14 16 17 32 33 23 13 14 17 19 24 25 18 26 21 27 28 29 30 31 22 34 23 35 1.3988 1.4009 1.4309 0.9827 1.2201 1.2144 1.4248 1.4016 1.4973 1.3694 1.3922 1.4692 1.3728 1.3786 1.3769 1.3592 1.3529 1.0297 1.0274 1.4587 1.4266 1.4478 1.4363 1.5342 1.1168 1.1182 1.4681 1.078 1.385 1.109 1.1046 1.1069 1.107 1.1077 1.4276 1.0786 1.3815 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 10 10 13 9 9 14 13 14 6 5 5 32 3 3 4 13 13 14 5 5 7 6 6 8 5 5 5 19 19 24 7 7 8 9 9 12 1 1 16 2 2 2 15 15 27 6 6 6 29 29 30 18 18 22 21 21 23 1 1 11 1 2 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 36 13 15 15 14 20 20 16 16 17 32 33 33 4 23 23 14 17 17 7 12 12 8 12 12 19 24 25 24 25 25 8 18 18 12 26 26 16 21 21 15 27 28 27 28 28 29 30 31 30 31 31 22 34 34 23 35 35 11 22 22 104.1847 110.432 119.8745 111.5555 119.7035 110.8468 121.5175 127.6324 119.2119 113.2133 107.9817 108.1349 112.4632 107.3947 126.148 115.9208 117.9312 116.0278 139.3078 104.6391 117.1533 123.2488 119.3777 128.5957 106.2962 125.1029 114.205 107.5193 107.4657 109.6907 110.4596 107.2241 127.0431 116.8598 116.0912 110.233 121.5121 128.2501 116.2911 111.1489 132.5599 111.1915 102.8982 109.2287 111.3709 112.6714 109.0148 110.6513 110.5937 109.9509 108.0312 108.7059 108.8493 106.8727 126.4157 126.7116 105.9374 126.9669 127.0957 115.0287 111.8562 133.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 18 18 36 36 36 13 13 15 15 10 10 15 15 10 10 10 13 13 13 14 20 9 9 20 20 9 9 9 14 14 14 16 16 13 13 16 16 14 14 6 6 3 3 4 4 14 14 17 17 13 13 17 17 13 13 14 14 5 5 5 24 24 24 25 25 25 7 7 8 8 1 1 16 16 18 18 34 34 21 21 35 35 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 18 18 23 23 19 19 19 10 10 10 10 13 13 13 13 15 15 15 15 15 15 9 9 14 14 14 14 20 20 20 20 20 20 13 13 16 16 14 14 16 16 17 17 23 23 23 23 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 16 21 11 22 15 27 28 32 33 32 33 7 12 7 12 19 24 25 19 24 25 17 17 8 12 8 12 29 30 31 29 30 31 5 12 8 18 6 12 7 18 12 26 1 22 1 22 5 7 5 7 6 8 6 8 9 26 9 26 2 27 28 2 27 28 2 27 28 1 21 1 21 22 34 22 34 23 35 23 35 1 11 1 11 -179.9139 0.011 179.9742 -0.0176 51.9531 171.2761 -73.0105 -95.1231 23.2901 117.5953 -123.9915 -155.6373 29.7974 -11.0004 174.4343 70.5733 -51.3842 -166.5249 -76.7711 161.2714 46.1307 0.116 179.493 -178.938 0.2588 1.7326 -179.0706 -68.528 51.1412 171.3774 110.7369 -129.594 -9.3577 -173.1328 1.6521 -1.8642 179.0583 178.7968 -0.2609 1.1047 -179.8116 -0.4541 178.8091 -179.8643 0.1252 0.128 -179.8825 173.5512 -0.8991 -4.2558 -178.7061 -179.0262 0.2065 -0.5037 178.729 178.5609 -0.6392 0.5974 -178.6026 -90.8167 155.0539 32.1913 29.9411 -84.1882 152.9491 147.9228 33.7935 -89.0691 -2.9097 177.1853 177.9101 -1.9948 -0.0009 -179.9548 179.9077 -0.0462 -0.0098 179.9953 179.944 -0.0509 0.0173 -179.9725 -179.9877 0.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11357 LenP2D= 35841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.16D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00166 0.00364 0.00652 0.00915 0.01003 0.01183 0.01291 0.01618 0.01634 0.01676 0.01684 0.01715 0.01780 0.01816 0.01894 0.01940 0.01991 0.02017 0.02135 0.02160 0.02894 0.03336 0.04047 0.04292 0.04682 0.04896 0.05176 0.05852 0.06176 0.07432 0.07687 0.09292 0.09932 0.11645 0.12853 0.14514 0.15482 0.15826 0.15977 0.16003 0.16008 0.16054 0.16357 0.16877 0.20781 0.22342 0.22848 0.23052 0.23500 0.24337 0.24676 0.24966 0.24991 0.25000 0.25001 0.25010 0.25012 0.25085 0.25201 0.25618 0.28194 0.28816 0.29901 0.31647 0.31767 0.32089 0.32753 0.32861 0.32877 0.32905 0.33054 0.33750 0.35768 0.35988 0.36121 0.36193 0.36282 0.36887 0.38383 0.39366 0.40617 0.41767 0.42133 0.42800 0.43145 0.43648 0.44164 0.45208 0.45718 0.46914 0.47073 0.48150 0.48366 0.48836 0.49156 0.50513 0.51948 0.52490 0.52740 0.80752 0.96792 RFO step: Lambda=-3.29679143D-08. 1 2 0.00048428 0.00000024 0.00000024 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.65775 2.63855 2.76855 1.89218 2.45681 2.44063 2.69921 2.61357 2.80722 2.64090 2.61206 2.76224 2.58523 2.58399 2.57299 2.58953 2.57474 1.94777 1.94514 2.71353 2.72734 2.72514 2.71603 2.91020 2.09358 2.08261 2.76508 2.05547 2.64656 2.08504 2.10158 2.08352 2.08320 2.08009 2.70353 2.05327 2.63299 2.05334 1.84079 1.83603 2.10658 2.02689 2.14965 1.94878 2.10591 2.22849 2.08458 1.95839 1.84369 1.96383 1.95326 1.96246 2.18525 2.02070 2.07723 2.00178 2.45938 1.82198 2.04023 2.15933 2.08361 2.20396 1.86337 2.21584 1.95880 1.89961 1.85577 1.89836 1.94992 1.89995 2.22216 2.05123 2.00979 1.94696 2.05382 2.28238 2.06983 1.91713 2.29622 1.95950 1.85075 1.94578 1.90112 1.91440 1.88960 1.92404 1.92283 1.88097 1.90400 1.91564 1.91633 1.87343 2.17654 2.23321 1.84885 2.24200 2.19233 2.05910 1.94458 2.27951 -3.14083 0.00050 -3.14146 -0.00026 0.77859 2.85281 -1.37748 -1.24180 0.98784 1.88737 -2.16617 -3.10219 0.03280 0.05273 -3.09547 0.89277 -1.20938 3.02969 -2.26158 1.91945 -0.12466 -0.00053 3.14038 -3.13532 0.00093 0.00702 -3.13992 -1.06517 1.03711 3.12763 2.07562 -2.10529 -0.01477 3.13258 -0.00271 0.00222 -3.14005 3.13302 -0.00216 0.00021 -3.14073 -0.00009 3.13525 -3.14028 0.00179 0.00140 -3.13972 -3.13385 0.00099 0.01991 -3.12845 -3.13459 0.00161 -0.00091 3.13529 3.13082 -0.00346 0.00063 -3.13365 -1.25045 2.98837 0.92306 0.85242 -1.19194 3.02594 2.95014 0.90577 -1.15954 -0.00366 3.13827 3.13735 -0.00391 -0.00055 3.14120 3.14073 -0.00071 0.00037 -3.14126 -3.14138 0.00017 -0.00007 3.14107 3.14156 -0.00048 0.00002 -0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00006 0.00000 0.00000 -0.00004 0.00003 0.00001 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-0.00034 -0.00033 -0.00039 -0.00038 -0.00038 -0.00006 0.00006 0.00009 -0.00010 0.00009 0.00001 -0.00012 0.00006 0.00015 0.00021 -0.00008 -0.00010 0.00007 0.00004 -0.00002 -0.00014 0.00006 -0.00007 0.00004 0.00011 -0.00001 0.00006 -0.00017 -0.00023 -0.00009 -0.00016 0.00023 0.00011 0.00024 0.00036 0.00024 0.00038 0.00028 0.00016 0.00029 -0.00008 0.00004 -0.00024 -0.00012 0.00020 0.00010 0.00008 -0.00001 -0.00013 -0.00009 -0.00002 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00010 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00003 0.00002 -0.00003 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00009 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00010 -0.00009 -0.00001 0.00002 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0.00007 0.00006 0.00003 0.00002 0.00004 -0.00003 0.00001 0.00005 0.00002 0.00002 0.00006 0.00008 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00005 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00007 -0.00004 -0.00005 0.00008 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00008 -0.00002 0.00008 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00008 -0.00011 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00002 0.00004 -0.00004 -0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00006 -0.00019 0.00004 0.00006 -0.00169 -0.00169 -0.00172 0.00081 0.00083 0.00021 0.00023 -0.00059 -0.00085 0.00005 -0.00021 0.00108 0.00112 0.00107 0.00047 0.00050 0.00045 -0.00008 -0.00005 -0.00007 0.00011 -0.00010 0.00008 0.00031 0.00032 0.00030 0.00035 0.00035 0.00034 -0.00009 0.00015 0.00010 -0.00023 0.00032 0.00011 -0.00022 0.00010 0.00003 0.00018 -0.00009 -0.00010 0.00005 0.00003 0.00003 -0.00023 0.00004 -0.00022 -0.00008 0.00010 -0.00009 0.00009 0.00003 -0.00016 0.00004 -0.00015 0.00032 0.00028 0.00030 0.00028 0.00024 0.00026 0.00032 0.00028 0.00031 -0.00018 -0.00002 -0.00048 -0.00031 0.00024 0.00011 0.00009 -0.00004 -0.00020 -0.00012 -0.00006 0.00002 0.00009 0.00010 0.00001 0.00003 2.65779 2.63852 2.76856 1.89223 2.45683 2.44065 2.69926 2.61365 2.80721 2.64094 2.61207 2.76224 2.58522 2.58403 2.57298 2.58952 2.57475 1.94773 1.94511 2.71355 2.72730 2.72514 2.71601 2.91025 2.09358 2.08259 2.76505 2.05547 2.64653 2.08507 2.10158 2.08351 2.08321 2.08009 2.70358 2.05326 2.63296 2.05333 1.84079 1.83610 2.10654 2.02683 2.14973 1.94879 2.10592 2.22847 2.08457 1.95840 1.84367 1.96375 1.95324 1.96254 2.18526 2.02070 2.07723 2.00177 2.45938 1.82200 2.04031 2.15922 2.08364 2.20397 1.86335 2.21585 1.95881 1.89958 1.85577 1.89834 1.94990 1.90000 2.22214 2.05123 2.00981 1.94698 2.05381 2.28238 2.06987 1.91712 2.29619 1.95951 1.85079 1.94573 1.90108 1.91444 1.88958 1.92403 1.92283 1.88095 1.90401 1.91566 1.91632 1.87343 2.17657 2.23319 1.84884 2.24196 2.19239 2.05909 1.94460 2.27950 -3.14088 0.00031 -3.14142 -0.00020 0.77690 2.85112 -1.37919 -1.24099 0.98867 1.88758 -2.16595 -3.10278 0.03195 0.05277 -3.09568 0.89385 -1.20826 3.03076 -2.26111 1.91996 -0.12421 -0.00062 3.14032 -3.13539 0.00104 0.00692 -3.13985 -1.06486 1.03743 3.12793 2.07597 -2.10493 -0.01443 3.13248 -0.00256 0.00231 -3.14028 3.13335 -0.00205 -0.00001 -3.14063 -0.00006 3.13544 -3.14036 0.00169 0.00145 -3.13968 -3.13382 0.00075 0.01995 -3.12867 -3.13467 0.00171 -0.00100 3.13538 3.13084 -0.00362 0.00067 -3.13380 -1.25012 2.98865 0.92337 0.85270 -1.19171 3.02620 2.95046 0.90605 -1.15923 -0.00384 3.13825 3.13687 -0.00422 -0.00031 3.14131 3.14082 -0.00075 0.00018 -3.14138 -3.14144 0.00018 0.00001 3.14117 3.14158 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.002715 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.525583e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 15 15 15 16 17 18 19 19 20 20 20 21 21 22 22 18 23 19 36 11 11 10 13 15 9 14 20 13 16 14 16 17 32 33 23 13 14 17 19 24 25 18 26 21 27 28 29 30 31 22 34 23 35 1.4064 1.3963 1.4651 1.0013 1.3001 1.2915 1.4284 1.383 1.4855 1.3975 1.3822 1.4617 1.368 1.3674 1.3616 1.3703 1.3625 1.0307 1.0293 1.4359 1.4432 1.4421 1.4373 1.54 1.1079 1.1021 1.4632 1.0877 1.4005 1.1034 1.1121 1.1025 1.1024 1.1007 1.4306 1.0865 1.3933 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 10 10 13 9 9 14 13 14 6 5 5 32 3 3 4 13 13 14 5 5 7 6 6 8 5 5 5 19 19 24 7 7 8 9 9 12 1 1 16 2 2 2 15 15 27 6 6 6 29 29 30 18 18 22 21 21 23 1 1 11 1 2 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 36 13 15 15 14 20 20 16 16 17 32 33 33 4 23 23 14 17 17 7 12 12 8 12 12 19 24 25 24 25 25 8 18 18 12 26 26 16 21 21 15 27 28 27 28 28 29 30 31 30 31 31 22 34 34 23 35 35 11 22 22 105.4693 105.1968 120.698 116.1322 123.1657 111.6568 120.66 127.6831 119.4377 112.2077 105.6358 112.5192 111.9136 112.4407 125.2057 115.7776 119.0167 114.6934 140.9123 104.3917 116.8966 123.7203 119.382 126.2777 106.763 126.9584 112.2307 108.8394 106.3275 108.768 111.7224 108.8591 127.3204 117.5268 115.1527 111.5526 117.6755 130.7707 118.5926 109.8435 131.5639 112.2709 106.04 111.4848 108.926 109.6872 108.2662 110.2395 110.17 107.7714 109.0909 109.7582 109.7974 107.3396 124.7066 127.9538 105.9315 128.4572 125.6113 117.9777 111.416 130.6063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 18 18 36 36 36 13 13 15 15 10 10 15 15 10 10 10 13 13 13 14 20 9 9 20 20 9 9 9 14 14 14 16 16 13 13 16 16 14 14 6 6 3 3 4 4 14 14 17 17 13 13 17 17 13 13 14 14 5 5 5 24 24 24 25 25 25 7 7 8 8 1 1 16 16 18 18 34 34 21 21 35 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 18 18 23 23 19 19 19 10 10 10 10 13 13 13 13 15 15 15 15 15 15 9 9 14 14 14 14 20 20 20 20 20 20 13 13 16 16 14 14 16 16 17 17 23 23 23 23 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 16 21 11 22 15 27 28 32 33 32 33 7 12 7 12 19 24 25 19 24 25 17 17 8 12 8 12 29 30 31 29 30 31 5 12 8 18 6 12 7 18 12 26 1 22 1 22 5 7 5 7 6 8 6 8 9 26 9 26 2 27 28 2 27 28 2 27 28 1 21 1 21 22 34 22 34 23 35 23 35 1 11 1 -179.9563 0.0284 -179.9925 -0.0147 44.6097 163.4541 -78.9235 -71.1499 56.599 108.1384 -124.1126 -177.7422 1.8794 3.021 -177.3574 51.1518 -69.2925 173.5882 -129.5792 109.9765 -7.1428 -0.0306 179.9303 -179.6405 0.0532 0.402 -179.9043 -61.0296 59.4218 179.1998 118.9245 -120.6241 -0.8461 179.4835 -0.1553 0.127 -179.9113 179.5091 -0.1239 0.0119 -179.9505 -0.005 179.6367 -179.9246 0.1027 0.0803 -179.8924 -179.5562 0.0565 1.1405 -179.2468 -179.5989 0.0921 -0.0523 179.6386 179.3825 -0.1985 0.036 -179.5451 -71.6453 171.221 52.8877 48.8403 -68.2934 173.3733 169.0304 51.8967 -66.4366 -0.2096 179.8096 179.7567 -0.2241 -0.0315 179.9776 179.9506 -0.0404 0.0215 -179.981 -179.988 0.0096 -0.0041 179.97 179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.1728999999998 AuxInfo=1/0/N:20,21,22,15,19,17,12,18,23,16,14,13,10,9,8,7,6,5,11,2,3,4,1/E:(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,21.1,22.1/rA:36OOO1O1NNN2N2N2NNC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5;s3s4;;s5s7s12;s6s8s12;s5;s7s8;s9s12;s1s16;s2s15;s6;s18;s21;s1s11s22;s15;s15;s17;s19;s19;s20;s20;s20;s10;s10;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.168512 0.000000 3.504637 8.729883 0.000000 2.627600 6.768202 2.170602 0.000000 4.846455 3.286457 8.143032 6.441468 0.000000 6.059135 7.520756 9.364848 8.632550 4.758952 0.000000 2.711363 4.618608 6.193138 4.876636 2.367571 4.109695 0.000000 3.651559 6.786729 6.874322 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-16.0268 -3.4020 8.5112 161.1524 197.8792 -2.8111 9.2664 14.8696 8.5521 -8.9979 6.1658 -27.4760 12.6204 -8383.4142 -4301.1931 -291.9849 -583.8382 -43.5541 137.0536 243.8833 28.6766 29.9325 -1690.8557 -1192.5079 -747.2377 21.2165 -30.3908 -9.7819 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 0 306.1728999999998 AuxInfo=1/0/N:20,21,22,15,19,17,12,18,23,16,14,13,10,9,8,7,6,5,11,2,3,4,1/E:(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,21.1,22.1/rA:36OOO1O1NNN2N2N2NNC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5;s3s4;;s5s7s12;s6s8s12;s5;s7s8;s9s12;s1s16;s2s15;s6;s18;s21;s1s11s22;s15;s15;s17;s19;s19;s20;s20;s20;s10;s10;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.053057 0.000000 3.582514 9.971973 0.000000 2.719412 7.872902 2.300940 0.000000 4.889422 3.100958 8.321464 6.621675 0.000000 6.050692 7.672065 9.360226 8.731357 4.758739 0.000000 2.768351 5.119588 6.341443 5.046810 2.344405 4.086550 0.000000 3.676750 7.268153 6.912587 6.391556 4.252388 2.447785 2.453473 0.000000 6.987713 7.246661 10.438164 9.578729 4.605385 1.397507 4.643237 3.612860 0.000000 6.302282 2.841683 9.749149 8.024536 1.428358 5.037703 3.667514 5.184155 4.476428 0.000000 2.427470 8.686539 1.300090 1.291527 7.042138 8.404819 5.132772 5.977045 9.399547 8.469426 0.000000 5.032803 5.446225 8.599004 7.465383 2.492383 2.267157 2.427334 2.508891 2.315357 2.913848 7.455314 0.000000 4.135613 4.446825 7.703479 6.310937 1.383043 3.593541 1.368047 2.872337 3.753868 2.443365 6.481890 1.443249 0.000000 4.734949 6.763238 8.142559 7.385590 3.737644 1.382243 2.719471 1.361570 2.299868 4.345131 7.126322 1.442085 2.429309 0.000000 4.684999 2.495627 7.788429 5.828951 1.485515 6.099738 2.815438 5.159962 6.065489 2.473068 6.488408 3.866678 2.523385 4.946019 0.000000 2.467541 6.463950 5.929963 5.132203 3.603223 3.599208 1.367388 1.370318 4.530006 4.803917 4.869694 2.749000 2.362216 2.267609 4.181469 0.000000 6.464475 5.896644 10.022090 8.896692 3.335617 2.199047 3.851713 3.606204 1.362496 3.114096 8.889201 1.437263 2.714554 2.275005 4.816640 4.128121 0.000000 1.406421 7.365868 4.543405 4.095406 4.762817 4.830821 2.420772 2.392326 5.899358 6.077449 3.586275 4.212179 3.683982 3.600942 4.989659 1.463218 5.584671 0.000000 5.700116 1.465053 8.561492 6.491880 2.511861 7.111986 4.028742 6.310792 6.946135 2.942539 7.281969 4.885426 3.668095 6.034217 1.540013 5.357914 5.655510 6.109031 0.000000 6.735393 9.115819 9.757684 9.454790 6.177534 1.461716 5.217701 3.082000 2.484555 6.499280 8.946969 3.699285 4.947067 2.552916 7.469741 4.428040 3.592047 5.387117 8.501103 0.000000 2.297095 8.758342 4.267691 4.555740 6.117986 5.343594 3.775757 2.981040 6.586314 7.390384 3.671807 5.252006 4.960281 4.336322 6.390054 2.611809 6.521816 1.400497 7.488998 5.535263 0.000000 2.304690 9.311404 2.910364 3.687880 6.948462 6.752238 4.641212 4.349904 7.962379 8.307150 2.570530 6.464225 5.950048 5.683725 6.939849 3.725673 7.799723 2.280886 7.958008 6.963134 1.430648 0.000000 1.396262 8.349688 2.318589 2.351405 6.285005 7.058707 4.138564 4.614376 8.119939 7.698474 1.435937 6.308503 5.505871 5.825470 6.018023 3.614583 7.722257 2.230496 6.964333 7.535036 2.254417 1.393320 0.000000 5.193707 2.660303 8.150842 6.140383 2.120620 6.627644 3.475004 5.756684 6.531193 2.811690 6.865758 4.421031 3.166785 5.519316 1.107874 4.796096 5.271758 5.558219 2.167230 7.998795 6.938671 7.438586 6.480076 0.000000 3.652609 3.446350 6.689729 4.749730 2.083700 6.090480 2.274943 4.727779 6.304531 3.366968 5.389745 4.000320 2.557629 4.807673 1.102070 3.562695 5.181223 4.123362 2.200569 7.359361 5.510172 5.938336 4.954026 1.797574 0.000000 7.276871 5.550313 10.857301 9.576692 3.462872 3.220062 4.559352 4.656918 2.101467 2.779322 9.680700 2.300137 3.268934 3.348276 4.918082 5.048950 1.087706 6.512018 5.581471 4.537865 7.525659 8.762056 8.585402 5.285472 5.490877 0.000000 5.785433 2.063267 8.276279 6.093621 3.445014 8.029696 4.603825 6.989352 7.958257 4.000249 7.030923 5.818108 4.504666 6.874425 2.165938 5.900235 6.686629 6.429579 1.103358 9.385630 7.781013 8.058548 6.933751 2.542009 2.476957 6.657510 0.000000 5.647402 2.139306 8.533637 6.587383 2.717302 6.849984 3.980639 6.079416 6.719120 3.146543 7.280539 4.740067 3.637690 5.808423 2.182283 5.200088 5.499050 5.960265 1.112106 8.194555 7.289846 7.801975 6.889348 3.088164 2.584905 5.481989 1.795375 0.000000 7.423676 9.527381 10.405506 10.129247 6.729266 2.113595 5.889560 3.821649 2.800472 6.946417 9.613715 4.273489 5.555580 3.253806 8.055356 5.137998 3.990904 6.083041 8.944324 1.102549 6.192505 7.604899 8.204801 8.670783 7.980062 4.836213 9.859439 8.523039 0.000000 7.433478 9.679351 10.416421 10.137460 6.734032 2.112602 5.896524 3.834141 2.788480 6.961216 9.623775 4.276923 5.559984 3.261817 8.047800 5.148460 3.985033 6.095346 9.156177 1.102384 6.208269 7.619243 8.216205 8.456569 7.993329 4.824802 10.054486 8.946303 1.796086 0.000000 6.108784 9.393449 8.912574 8.809604 6.379542 2.080963 5.024535 2.640312 3.371294 6.922428 8.190398 4.017182 5.050065 2.643082 7.539422 4.003104 4.270748 4.714651 8.626218 1.100735 4.649660 6.058729 6.759296 8.090427 7.268384 5.300924 9.424440 8.314026 1.802155 1.802453 0.000000 6.744166 3.519089 10.211707 8.540202 2.056768 4.970322 4.084815 5.367365 4.285928 1.030718 8.944884 3.023760 2.825931 4.428229 3.100540 5.120935 2.971636 6.435585 3.778529 6.409390 7.705721 8.676174 8.130096 3.126794 3.973746 2.504712 4.769683 4.126704 6.931287 6.713168 6.906244 0.000000 6.671137 3.295932 10.154949 8.520023 2.048690 4.779373 3.995754 5.204445 4.103295 1.029324 8.894922 2.855805 2.723797 4.249550 3.194400 4.994496 2.797022 6.323559 3.399058 6.214308 7.577218 8.569012 8.052908 3.732142 3.983683 2.369323 4.501564 3.275932 6.508589 6.744802 6.716645 1.712270 0.000000 3.338272 9.398809 5.177374 5.635840 6.599869 4.952700 4.318437 2.850709 6.289523 7.766173 4.706671 5.327022 5.328044 4.182105 7.073082 2.996713 6.450642 2.207894 8.194440 4.876452 1.086542 2.267022 3.313898 7.633868 6.284431 7.507268 8.587962 7.946929 5.498969 5.517962 3.890550 8.016653 7.866698 0.000000 3.346192 10.374676 2.811929 4.226130 8.034471 7.587725 5.722666 5.252394 8.852877 9.389591 2.967821 7.476436 7.021151 6.608019 8.011314 4.760164 8.779470 3.340030 9.007027 7.642435 2.271784 1.086579 2.210225 8.494014 6.996296 9.766209 9.066430 8.836079 8.249390 8.264708 6.664994 9.748882 9.637771 2.774682 0.000000 7.112010 1.001297 10.249825 8.247173 2.630989 6.971652 4.877639 6.834358 6.430328 1.993541 8.952200 4.791664 3.979294 6.176368 2.519030 6.184068 5.074259 7.240114 1.979409 8.428803 8.622690 9.314516 8.464623 2.681071 3.582356 4.636890 2.855387 2.485541 8.831626 8.938842 8.793077 2.615315 2.452382 9.168740 10.394835 0.000000 0.2989558 0.1629731 0.1063945 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11229 LenP2D= 35361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.00D-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= 244 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1147.18409259526 -1147.22305864701 -0.038966051759 -1145.56548868299 1.657569964022 -1147.30039140713 -1.734902724133 -1147.49621623454 -0.195824827411 -1147.41832936770 0.077886866835 -1147.55425154573 -0.135922178024 -1147.58422030732 -0.029968761592 -1147.62656313547 -0.042342828155 -1147.63122541995 -0.004662284473 -1147.63183788015 -0.000612460203 -1147.63188392985 -0.000046049705 -1147.63190049654 -0.000016566685 -1147.63195407978 -0.000053583245 -1147.63194856702 0.000005512762 -1147.63195555825 -0.000006991230 -1147.63195577919 -0.000000220940 -1147.63195585934 -0.000000080151 -1147.63195592190 -0.000000062552 -1147.63195592974 -0.000000007840 -1147.63195593067 -0.000000000940 -1147.63195593077 -0.000000000097 -1147.63195593072 0.000000000051 -1147.63195593 23 1.143372960090e+03 -6.460939016621e+03 2.280145566956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.43976235e+00 2.11153208e+00 -1.14412495e-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 8 8 8 8 7 7 7 7 7 7 7 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 -0.007992706 0.006725104 0.001559153 0.010512238 -0.024391591 0.010037201 -0.093316415 0.039267529 0.009576291 0.026702491 -0.096882397 -0.018375941 -0.023009848 -0.002711646 0.014360720 -0.022963702 0.003278182 0.000536556 0.001752119 0.001396133 -0.001458224 0.016602249 0.009807708 -0.000274836 0.027514459 0.003076521 -0.001612342 0.017559185 0.005463745 -0.006574197 0.058503573 0.055043700 0.008531229 0.005501451 0.010217044 0.002080090 -0.010256303 -0.007315264 -0.010656101 -0.012046778 -0.007034028 0.001546330 -0.014072839 0.010415133 -0.019617755 0.002029186 -0.009211174 0.000827184 -0.015334318 0.000184730 0.001596152 0.020725876 -0.008801396 -0.002109348 -0.008436731 -0.001112791 0.000784863 0.001605770 0.004193928 0.000470564 -0.003615152 0.003512109 0.000530905 -0.002998687 0.001658275 0.000356273 0.003660343 -0.009443860 -0.001803644 -0.000683907 0.006208576 0.006236313 0.008413268 -0.000694520 0.005787814 0.008652495 0.000031449 -0.000630962 0.001403004 0.007420820 -0.002839418 -0.004171504 0.007542197 -0.002506792 -0.000672256 -0.001862338 -0.001367934 -0.001215250 -0.003809026 0.000898081 0.002973548 -0.005811233 -0.000246512 0.003510611 -0.006500405 -0.002887949 -0.002015881 0.000789126 0.008456014 0.003965815 0.004231210 0.000698644 -0.005552888 0.001669659 0.000482548 0.006767485 0.003448792 -0.002390970 0.096882397 0.017781357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1147.66006445958 -1147.66007329717 -0.000008837594 -1147.66007319270 0.000000104472 -1147.66007328849 -0.000000095790 -1147.66007333583 -0.000000047343 -1147.66007334804 -0.000000012212 -1147.66007334889 -0.000000000844 -1147.66007334904 -0.000000000150 -1147.66007334900 0.000000000035 -1147.66007335 9 1.142763713990e+03 -6.414679135135e+03 2.257305435746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -18.871260 -18.800685 -18.798492 -18.738915 -14.218046 -14.102164 -14.092225 -14.069717 -14.058400 -14.029990 -14.021244 -10.028526 -10.024260 -10.011225 -10.005801 -10.003575 -9.962850 -9.956761 -9.954926 -9.954496 -9.947284 -9.944435 -9.942416 -1.113037 -1.064892 -0.998181 -0.968032 -0.953645 -0.929038 -0.909700 -0.852988 -0.803097 -0.789084 -0.780559 -0.771128 -0.750915 -0.695244 -0.682315 -0.668393 -0.622761 -0.609755 -0.587742 -0.577996 -0.565130 -0.532105 -0.526661 -0.516072 -0.507332 -0.502290 -0.489727 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0.485004 0.497509 0.502419 0.515459 0.525945 0.534133 0.543388 0.552730 0.553209 0.556409 0.569047 0.572350 0.600585 0.607157 0.611158 0.618840 0.629312 0.635050 0.648026 0.655055 0.661592 0.668199 0.675877 0.697396 0.704791 0.731113 0.735353 0.747407 0.760482 0.769964 0.776812 0.790951 0.805115 0.828455 0.855953 0.866642 0.884269 0.888633 0.899087 0.904455 0.914393 0.921023 0.936767 0.944178 0.954968 0.962534 0.993268 1.008718 1.018354 1.024312 1.036203 1.045731 1.047052 1.078440 1.086257 1.113488 1.116526 1.146166 1.152836 1.178442 1.185959 1.191149 1.226179 1.267233 1.324567 1.348936 1.357390 1.414730 1.442847 1.478505 1.486775 1.543708 1.570437 1.656040 1.733220 1.745521 22.270950 22.370239 22.407903 22.485939 22.518150 22.526358 22.548402 22.576956 22.603074 22.629234 22.696112 22.698097 31.332206 31.382127 31.437270 31.471909 31.499868 31.524990 31.556788 41.449992 41.485391 41.508035 41.548638 29.115049 29.116919 29.117218 29.118713 22.046876 22.044941 22.047062 22.049773 22.048445 22.045393 22.044679 15.954566 15.955641 15.955162 15.954113 15.952730 15.953935 15.954670 15.956793 15.952414 15.954126 15.959928 15.957129 2.455786 2.517904 1.883461 1.916418 2.806020 1.890397 2.502409 2.059207 1.883700 1.935697 1.928191 1.928457 1.924772 1.739591 1.964586 1.671056 1.794791 1.822148 1.602083 1.917197 1.644208 1.573083 1.451225 1.314725 2.023079 1.824380 2.142439 1.610881 1.555946 1.165835 1.823563 2.383315 1.545910 1.526170 1.528462 1.511532 1.617644 1.321508 1.508620 1.333033 1.270273 1.288965 1.649913 1.733740 1.669700 1.327472 1.858382 1.618226 1.666856 1.787046 1.999089 2.457418 1.709294 2.416544 1.815291 1.796102 2.550401 1.914752 1.863958 2.182734 2.401088 1.983180 1.933492 1.994857 2.057797 1.650458 1.743831 2.931731 2.294821 1.805475 2.500892 1.909412 2.134214 1.838276 1.440580 1.574505 1.982946 1.979085 1.487124 1.568572 1.689950 1.473426 1.598489 1.441882 2.074685 1.788249 0.917598 1.700000 1.859922 1.336609 1.449952 1.686718 1.875863 2.164449 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4.256758 4.894906 4.845558 5.362156 5.396262 57.409608 57.407194 57.412481 57.408759 57.404667 57.393320 57.408132 57.400044 57.381394 57.392267 57.388055 57.387667 80.066884 80.078881 80.088648 80.055965 80.055375 80.070567 80.069814 105.851694 105.842615 105.851373 105.838944 1.142763713990D+03 PT7426.200S 2018-02-27T09:58:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N N N N N N 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 -0.185852 -0.432129 -0.186977 -0.163413 -0.147234 -0.176274 -0.052668 -0.035492 0.002356 -0.546138 0.068193 -0.024685 0.209048 0.146548 -0.375176 -0.145627 -0.434936 0.333165 -0.311897 -0.611226 -0.336910 -0.319093 0.218454 0.242887 0.251837 0.263403 0.231518 0.209873 0.250428 0.253072 0.257451 0.309028 0.302895 0.290600 0.292836 0.352135 0.00000 -14.10216 -14.09223 -14.06972 -14.05840 -14.02999 -14.02124 -10.02853 -10.02426 -10.01122 -10.00580 -10.00357 -9.96285 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41.54864 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 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9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 1.13243 0.85917 0.96597 0.88914 0.99181 1.20053 1.21830 0.17091 0.32481 0.43171 1.13235 0.85950 0.94524 0.90646 0.99201 1.13208 1.31504 0.23136 0.41196 0.52331 1.13278 0.85881 0.99204 0.93550 0.96754 1.25183 1.05915 0.24174 0.39564 0.37965 1.13279 0.85878 0.99460 0.93406 1.36366 0.87184 1.04069 0.44329 0.18580 0.36832 1.15918 0.83107 0.81924 0.71744 0.87309 0.96389 1.21714 0.04971 0.08429 0.42456 1.15925 0.83093 0.83134 0.73500 0.92771 0.98473 1.14029 0.08668 0.10422 0.39605 1.15963 0.83038 0.87662 0.73378 1.01811 1.03276 0.91144 0.07359 0.12939 0.31084 1.15970 0.83032 0.88026 0.75783 0.92937 1.10542 0.90714 -0.07060 0.25092 0.30103 1.16011 0.82997 0.91422 0.82260 0.97961 0.94068 0.88662 0.14341 0.03761 0.28991 1.15935 0.83112 0.83820 0.79940 0.83127 1.23629 0.98185 0.14025 0.56052 0.21392 1.15961 0.83054 0.89066 0.63080 0.97802 0.96498 0.98617 0.11408 0.08260 0.31052 1.17420 0.81401 0.74397 0.43182 0.90391 0.89504 0.86027 -0.07696 0.01014 0.26623 1.17440 0.81396 0.77622 0.24616 0.89998 0.86739 0.78630 0.04762 -0.04055 0.18153 1.17429 0.81398 0.76965 0.25372 0.87215 0.88754 0.82986 -0.08273 0.11022 0.19907 1.17430 0.81421 0.73630 0.63797 0.87163 0.84257 0.92951 0.15578 0.07326 0.15243 1.17437 0.81402 0.77465 0.35296 0.90724 0.86334 0.79773 -0.05208 0.26504 0.21726 1.17434 0.81411 0.76023 0.53357 0.92022 0.87200 0.81616 0.15688 0.12682 0.24723 1.17446 0.81379 0.77891 0.39680 0.87299 0.81172 0.83903 -0.09711 -0.10962 0.20155 1.17441 0.81428 0.74402 0.60088 0.81490 0.86158 0.90811 0.12150 0.12785 0.13610 1.17422 0.81437 0.73680 0.70283 0.98722 0.74480 0.97037 0.20006 0.07427 0.20881 1.17434 0.81413 0.75479 0.53481 0.89504 0.95051 0.78549 0.02999 0.14893 0.23428 1.17437 0.81415 0.75788 0.51633 0.94488 0.90662 0.76967 0.10783 0.09654 0.22524 1.17434 0.81409 0.77882 0.25190 0.73055 0.88802 0.92251 -0.05120 0.02710 0.20212 0.50987 0.25284 0.50192 0.21465 0.51475 0.22439 0.51462 0.26146 0.51286 0.30062 0.50871 0.24008 0.50865 0.23993 0.50547 0.23616 0.49366 0.18511 0.49462 0.17963 0.50641 0.20620 0.50444 0.20168 0.47158 0.15700 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 O O O O N N N N N N N 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 -0.184787 -0.449314 -0.214687 -0.193831 -0.139610 -0.196194 -0.076542 -0.051394 -0.004744 -0.592164 0.052023 -0.022632 0.246984 0.172247 -0.387957 -0.114543 -0.421560 0.317482 -0.303631 -0.613750 -0.322310 -0.313521 0.261748 0.237293 0.283432 0.260853 0.223915 0.186514 0.251212 0.251424 0.258370 0.321230 0.325750 0.287391 0.293878 0.371426 0.00000 2.51675323e+00 2.23448321e+00 -7.97890932e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3969 5.6795 -0.2028 8.5568 -156.5519 -140.3435 -130.7271 -8.8278 -3.5399 3.5280 -14.0110 2.1973 11.8137 -8.8278 -3.5399 3.5280 222.2290 241.7511 -5.1164 -47.6830 23.1017 0.0933 -3.4180 -7.7879 -13.9524 12.9459 -8989.0790 -5123.4719 -189.7428 -263.7151 -128.9639 713.0311 147.9221 -60.8996 41.7300 -1955.8953 -1235.3993 -763.1219 37.1195 -73.1508 74.1337 0 -1147.6600733 6.775E-9 1.626E-5 -10.4168558,1.6336386,8.7832172,-6.5632612,-2.6318366,2.6229462 C01 [X(C12H13N7O4)] 2.5167532 2.2344832 -0.0797891 @ -0.000037718 -0.000002839 -0.000015141 -0.000005738 -0.000019315 0.000023553 -0.000029489 0.000011190 0.000007982 -0.000000126 -0.000020326 0.000006838 -0.000018166 0.000002441 0.000009602 -0.000007341 -0.000003235 0.000006093 0.000015230 -0.000015724 -0.000000288 0.000001194 -0.000009913 -0.000016147 0.000027326 -0.000000809 -0.000007167 0.000072440 -0.000013275 -0.000013039 0.000036035 0.000027258 -0.000010201 0.000015946 -0.000016268 -0.000000449 -0.000020480 0.000052973 -0.000019547 -0.000010377 0.000004925 -0.000011594 -0.000007477 -0.000012886 -0.000009353 -0.000018108 0.000032721 0.000032043 -0.000026257 -0.000006794 0.000005276 0.000022071 0.000018002 0.000016693 -0.000012852 0.000008272 0.000010630 0.000001540 0.000000399 -0.000000748 0.000022362 -0.000005911 -0.000016876 -0.000031319 -0.000010549 0.000008442 0.000024097 -0.000016172 0.000005988 0.000005147 -0.000008740 0.000009086 0.000006466 0.000007111 0.000000923 0.000000710 -0.000000173 0.000000767 -0.000002802 -0.000006711 -0.000001456 0.000001149 -0.000007673 0.000002547 0.000002309 -0.000000673 -0.000001995 0.000000949 -0.000002600 -0.000005161 0.000000750 -0.000002197 -0.000003262 -0.000026512 0.000004941 0.000008631 -0.000015888 -0.000005418 -0.000004946 -0.000003114 -0.000000313 -0.000002078 0.000008800 0.000005329 0.000003301 0.000009245 0.000012951 -0.000018946 306.1728999999998 AuxInfo=1/0/N:20,21,22,15,19,17,12,18,23,16,14,13,10,9,8,7,6,5,11,2,3,4,1/E:(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,21.1,22.1/rA:36OOO1O1NNN2N2N2NNC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5;s3s4;;s5s7s12;s6s8s12;s5;s7s8;s9s12;s1s16;s2s15;s6;s18;s21;s1s11s22;s15;s15;s17;s19;s19;s20;s20;s20;s10;s10;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000265910 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H13N7O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1728999999998 0 1 AuxInfo=1/0/N:20,21,22,15,19,17,12,18,23,16,14,13,10,9,8,7,6,5,11,2,3,4,1/E:(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,21.1,22.1/rA:36OOO1O1NNN2N2N2NNC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5;s3s4;;s5s7s12;s6s8s12;s5;s7s8;s9s12;s1s16;s2s15;s6;s18;s21;s1s11s22;s15;s15;s17;s19;s19;s20;s20;s20;s10;s10;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3845.inp" -scrdir="/scratch/" chk=000265910-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 000265910 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 16 16 16 16 14 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 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| 0.000153 0.000044 0.054694 0.013034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.543229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1866.9499519354 256 604 256 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 36 36 36 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 0 306.1728999999998 AuxInfo=1/0/N:20,21,22,15,19,17,12,18,23,16,14,13,10,9,8,7,6,5,11,2,3,4,1/E:(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,21.1,22.1/rA:36OOO1O1NNN2N2N2NNC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5;s3s4;;s5s7s12;s6s8s12;s5;s7s8;s9s12;s1s16;s2s15;s6;s18;s21;s1s11s22;s15;s15;s17;s19;s19;s20;s20;s20;s10;s10;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.053057 0.000000 3.582514 9.971974 0.000000 2.719412 7.872902 2.300940 0.000000 4.889422 3.100958 8.321464 6.621674 0.000000 6.050691 7.672065 9.360226 8.731356 4.758739 0.000000 2.768351 5.119589 6.341443 5.046810 2.344405 4.086549 0.000000 3.676750 7.268153 6.912587 6.391556 4.252388 2.447784 2.453473 0.000000 6.987712 7.246661 10.438163 9.578728 4.605385 1.397506 4.643236 3.612860 0.000000 6.302283 2.841684 9.749150 8.024537 1.428359 5.037703 3.667514 5.184155 4.476428 0.000000 2.427470 8.686539 1.300090 1.291527 7.042138 8.404819 5.132772 5.977045 9.399546 8.469427 0.000000 5.032803 5.446225 8.599004 7.465382 2.492383 2.267157 2.427334 2.508891 2.315357 2.913847 7.455314 0.000000 4.135612 4.446826 7.703479 6.310936 1.383043 3.593541 1.368047 2.872337 3.753868 2.443366 6.481889 1.443249 0.000000 4.734949 6.763238 8.142560 7.385590 3.737645 1.382242 2.719471 1.361570 2.299867 4.345132 7.126322 1.442085 2.429310 0.000000 4.685000 2.495627 7.788429 5.828951 1.485514 6.099738 2.815439 5.159962 6.065489 2.473068 6.488409 3.866678 2.523385 4.946020 0.000000 2.467541 6.463951 5.929963 5.132203 3.603223 3.599208 1.367388 1.370318 4.530006 4.803918 4.869694 2.749000 2.362216 2.267609 4.181469 0.000000 6.464474 5.896644 10.022090 8.896691 3.335617 2.199047 3.851712 3.606204 1.362496 3.114096 8.889200 1.437262 2.714554 2.275005 4.816640 4.128120 0.000000 1.406420 7.365868 4.543406 4.095405 4.762817 4.830821 2.420772 2.392326 5.899358 6.077449 3.586275 4.212179 3.683982 3.600943 4.989659 1.463218 5.584671 0.000000 5.700116 1.465054 8.561492 6.491880 2.511861 7.111986 4.028742 6.310792 6.946135 2.942539 7.281968 4.885425 3.668094 6.034217 1.540013 5.357913 5.655510 6.109030 0.000000 6.735393 9.115820 9.757684 9.454789 6.177534 1.461716 5.217701 3.082000 2.484556 6.499281 8.946969 3.699285 4.947067 2.552916 7.469742 4.428040 3.592047 5.387117 8.501103 0.000000 2.297095 8.758342 4.267691 4.555739 6.117986 5.343594 3.775757 2.981041 6.586314 7.390385 3.671806 5.252007 4.960281 4.336323 6.390054 2.611810 6.521816 1.400498 7.488998 5.535264 0.000000 2.304690 9.311404 2.910364 3.687879 6.948462 6.752238 4.641212 4.349904 7.962379 8.307151 2.570529 6.464226 5.950048 5.683726 6.939849 3.725674 7.799723 2.280886 7.958008 6.963134 1.430648 0.000000 1.396263 8.349688 2.318589 2.351404 6.285005 7.058707 4.138564 4.614377 8.119939 7.698475 1.435936 6.308504 5.505871 5.825471 6.018024 3.614583 7.722257 2.230496 6.964332 7.535036 2.254417 1.393320 0.000000 5.193707 2.660304 8.150842 6.140383 2.120620 6.627644 3.475005 5.756684 6.531193 2.811690 6.865758 4.421031 3.166786 5.519316 1.107875 4.796096 5.271758 5.558220 2.167230 7.998795 6.938672 7.438586 6.480076 0.000000 3.652609 3.446350 6.689729 4.749730 2.083699 6.090479 2.274944 4.727779 6.304531 3.366968 5.389745 4.000320 2.557629 4.807674 1.102070 3.562695 5.181222 4.123362 2.200568 7.359361 5.510173 5.938337 4.954027 1.797574 0.000000 7.276870 5.550313 10.857301 9.576691 3.462872 3.220062 4.559352 4.656917 2.101467 2.779322 9.680699 2.300136 3.268934 3.348276 4.918081 5.048949 1.087706 6.512017 5.581471 4.537865 7.525659 8.762056 8.585402 5.285472 5.490877 0.000000 5.785434 2.063267 8.276279 6.093621 3.445014 8.029696 4.603826 6.989352 7.958257 4.000249 7.030924 5.818108 4.504667 6.874426 2.165938 5.900235 6.686629 6.429580 1.103358 9.385631 7.781013 8.058548 6.933751 2.542009 2.476957 6.657510 0.000000 5.647401 2.139306 8.533636 6.587382 2.717301 6.849983 3.980638 6.079415 6.719120 3.146543 7.280538 4.740066 3.637690 5.808423 2.182282 5.200087 5.499049 5.960265 1.112105 8.194555 7.289846 7.801974 6.889348 3.088163 2.584904 5.481989 1.795375 0.000000 7.423675 9.527380 10.405506 10.129246 6.729266 2.113595 5.889559 3.821648 2.800471 6.946417 9.613714 4.273489 5.555579 3.253806 8.055356 5.137998 3.990904 6.083041 8.944323 1.102550 6.192505 7.604899 8.204801 8.670783 7.980061 4.836212 9.859439 8.523038 0.000000 7.433477 9.679351 10.416422 10.137459 6.734031 2.112602 5.896524 3.834141 2.788479 6.961216 9.623775 4.276923 5.559984 3.261817 8.047800 5.148460 3.985032 6.095346 9.156177 1.102383 6.208269 7.619243 8.216206 8.456569 7.993329 4.824801 10.054486 8.946303 1.796086 0.000000 6.108783 9.393449 8.912574 8.809603 6.379542 2.080963 5.024535 2.640312 3.371294 6.922429 8.190397 4.017183 5.050065 2.643082 7.539422 4.003104 4.270748 4.714651 8.626218 1.100735 4.649660 6.058729 6.759296 8.090427 7.268384 5.300924 9.424440 8.314026 1.802155 1.802454 0.000000 6.744166 3.519090 10.211707 8.540202 2.056768 4.970322 4.084815 5.367365 4.285929 1.030718 8.944884 3.023760 2.825932 4.428229 3.100540 5.120935 2.971636 6.435585 3.778529 6.409391 7.705721 8.676174 8.130096 3.126794 3.973746 2.504712 4.769683 4.126704 6.931287 6.713168 6.906244 0.000000 6.671137 3.295932 10.154949 8.520023 2.048690 4.779372 3.995754 5.204445 4.103296 1.029324 8.894922 2.855804 2.723798 4.249551 3.194400 4.994496 2.797022 6.323559 3.399058 6.214308 7.577218 8.569012 8.052908 3.732142 3.983683 2.369323 4.501565 3.275932 6.508588 6.744801 6.716645 1.712270 0.000000 3.338272 9.398809 5.177374 5.635840 6.599869 4.952699 4.318437 2.850709 6.289523 7.766173 4.706671 5.327022 5.328043 4.182105 7.073083 2.996713 6.450642 2.207894 8.194439 4.876451 1.086542 2.267023 3.313898 7.633868 6.284431 7.507267 8.587962 7.946928 5.498969 5.517962 3.890549 8.016653 7.866698 0.000000 3.346192 10.374676 2.811929 4.226130 8.034471 7.587725 5.722666 5.252395 8.852877 9.389591 2.967821 7.476436 7.021150 6.608019 8.011315 4.760164 8.779470 3.340031 9.007027 7.642435 2.271784 1.086580 2.210225 8.494015 6.996296 9.766209 9.066430 8.836079 8.249390 8.264709 6.664994 9.748882 9.637771 2.774682 0.000000 7.112010 1.001298 10.249825 8.247172 2.630989 6.971651 4.877638 6.834357 6.430327 1.993541 8.952200 4.791663 3.979294 6.176368 2.519029 6.184068 5.074258 7.240113 1.979410 8.428804 8.622690 9.314516 8.464622 2.681071 3.582355 4.636889 2.855387 2.485541 8.831626 8.938842 8.793076 2.615315 2.452382 9.168739 10.394835 0.000000 C12H13N7O4 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 0 306.1728999999998 AuxInfo=1/0/N:20,21,22,15,19,17,12,18,23,16,14,13,10,9,8,7,6,5,11,2,3,4,1/E:(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,21.1,22.1/rA:36OOO1O1NNN2N2N2NNC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5;s3s4;;s5s7s12;s6s8s12;s5;s7s8;s9s12;s1s16;s2s15;s6;s18;s21;s1s11s22;s15;s15;s17;s19;s19;s20;s20;s20;s10;s10;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2989558 0.1629731 0.1063945 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= 13530 NPrTT= 70647 LenC2= 11229 LenP2D= 35361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.00D-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= 243 243 243 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1147.20237092928 -1147.24682818287 -0.044457253588 -1145.57726816543 1.669560017433 -1147.25471131282 -1.677443147389 -1147.14298965013 0.111721662690 -1147.58191271153 -0.438923061400 -1147.35908172143 0.222830990101 -1147.57707389106 -0.217992169628 -1147.59491163888 -0.017837747825 -1147.65971497512 -0.064803336239 -1147.65975784100 -0.000042865872 -1147.65999998931 -0.000242148320 -1147.66002976143 -0.000029772118 -1147.66004061360 -0.000010852170 -1147.66007625358 -0.000035639972 -1147.66007263452 0.000003619052 -1147.66007672845 -0.000004093923 -1147.66007666098 0.000000067464 -1147.66007684599 -0.000000185011 -1147.66007685885 -0.000000012859 -1147.66007685984 -0.000000000989 -1147.66007686007 -0.000000000226 -1147.66007686005 0.000000000017 -1147.66007686 23 1.142763679094e+03 -6.414679186062e+03 2.257305478173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587874. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.41D+03 2.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 8.27D+02 1.07D+01. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.83D+00 1.92D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.64D-03 6.80D-03. 93 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.10D-06 1.13D-04. 27 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 8.23D-11 1.55D-06. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.26D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 554 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.629 27.235 263.606 3.570 -7.755 93.265 739.800 79.223 607.298 8.694 -31.813 149.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3240.400S Sun Mar 4 15:59:16 2018 -18.87125 -18.80069 -18.79849 -18.73892 -14.21805 -14.10216 -14.09224 -14.06971 -14.05840 -14.03000 -14.02123 -10.02852 -10.02426 -10.01122 -10.00580 -10.00357 -9.96285 -9.95676 -9.95492 -9.95450 -9.94729 -9.94445 -9.94242 -1.11304 -1.06489 -0.99818 -0.96803 -0.95365 -0.92904 -0.90970 -0.85299 -0.80310 -0.78908 -0.78056 -0.77113 -0.75091 -0.69525 -0.68231 -0.66839 -0.62276 -0.60975 -0.58774 -0.57799 -0.56513 -0.53210 -0.52666 -0.51607 -0.50733 -0.50229 -0.48973 -0.48178 -0.46040 -0.45746 -0.44922 -0.44258 -0.44147 -0.42951 -0.42684 -0.42300 -0.40631 -0.40576 -0.40312 -0.39243 -0.37784 -0.37237 -0.36116 -0.35980 -0.35869 -0.33282 -0.29367 -0.29172 -0.28592 -0.28537 -0.26601 -0.26496 -0.25930 -0.25761 -0.24912 -0.23920 -0.23873 -0.23308 -0.21528 -0.20592 -0.14580 -0.10213 -0.07217 -0.04192 -0.01933 0.00540 0.01039 0.03790 0.05399 0.06560 0.07193 0.07302 0.07480 0.07923 0.09256 0.09590 0.09669 0.10384 0.10825 0.11305 0.11619 0.11879 0.12625 0.13534 0.14347 0.14856 0.15182 0.15314 0.16881 0.17422 0.17880 0.19172 0.19278 0.19795 0.20320 0.20724 0.20869 0.22046 0.22681 0.22943 0.24401 0.24979 0.25373 0.26499 0.26811 0.27332 0.27874 0.29079 0.29288 0.29795 0.30189 0.30618 0.31520 0.31848 0.32820 0.32988 0.33221 0.34041 0.34739 0.35493 0.37154 0.37394 0.37675 0.38638 0.38846 0.39573 0.40126 0.41807 0.42264 0.43015 0.43576 0.45840 0.46095 0.47041 0.48499 0.49750 0.50242 0.51546 0.52592 0.53413 0.54338 0.55273 0.55321 0.55641 0.56905 0.57232 0.60059 0.60714 0.61118 0.61885 0.62929 0.63507 0.64802 0.65507 0.66162 0.66819 0.67586 0.69739 0.70479 0.73112 0.73535 0.74744 0.76051 0.76997 0.77680 0.79093 0.80512 0.82844 0.85595 0.86665 0.88428 0.88865 0.89909 0.90446 0.91439 0.92102 0.93679 0.94416 0.95496 0.96254 0.99327 1.00872 1.01836 1.02431 1.03627 1.04572 1.04706 1.07843 1.08626 1.11349 1.11654 1.14618 1.15284 1.17844 1.18594 1.19117 1.22619 1.26722 1.32456 1.34894 1.35740 1.41473 1.44284 1.47852 1.48679 1.54373 1.57039 1.65604 1.73321 1.74553 22.27095 22.37024 22.40791 22.48593 22.51815 22.52636 22.54840 22.57696 22.60307 22.62924 22.69611 22.69810 31.33221 31.38213 31.43727 31.47191 31.49987 31.52498 31.55679 41.44999 41.48540 41.50803 41.54864 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 O O O O N N N N N N N 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 -0.184808 -0.449280 -0.214708 -0.193861 -0.139553 -0.196193 -0.076637 -0.051647 -0.004759 -0.592146 0.052050 -0.022499 0.246896 0.172447 -0.387833 -0.114612 -0.421674 0.317632 -0.303828 -0.613739 -0.322387 -0.313457 0.261796 0.237322 0.283382 0.260889 0.223937 0.186575 0.251197 0.251416 0.258381 0.321232 0.325768 0.287431 0.293822 0.371450 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 N N N N N C C C C C C C C C C C C -0.184808 -0.077830 -0.214708 -0.193861 -0.139553 -0.196193 -0.076637 -0.051647 -0.004759 0.054853 0.052050 -0.022499 0.246896 0.172447 0.132871 -0.114612 -0.160785 0.317632 0.106684 0.147254 -0.034956 -0.019636 0.261796 0.00000 -2.19817629e+00 -2.54771497e+00 -8.84729269e-02 3.55629451e+02 2.72354753e+01 2.63605780e+02 3.56999291e+00 -7.75470812e+00 9.32646114e+01 -3.4277 -0.0007 -0.0004 -0.0003 3.5994 5.1844 25.8577 35.0884 45.9354 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 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 25.8450 35.0577 45.9309 49.1330 66.5164 84.5074 89.3408 99.3087 112.9468 151.6232 156.8480 158.0361 189.1046 208.9656 246.8999 251.2038 271.0149 274.1439 282.3124 348.0004 356.2801 367.1668 376.7834 406.1286 440.6472 456.6955 518.8431 536.0488 566.8546 576.2632 608.2563 628.4016 661.5367 667.2173 682.2543 691.9165 702.2733 721.4799 734.3507 767.4522 780.6678 786.2153 806.3121 823.6367 831.9168 860.8976 893.3650 912.3744 916.1486 924.4617 957.8950 966.0352 1016.2107 1029.7139 1070.1441 1092.1503 1102.2047 1129.1381 1140.8727 1171.1885 1185.3449 1197.5036 1209.1769 1228.2313 1240.2839 1249.2506 1258.9845 1268.3632 1280.0589 1339.0895 1340.7832 1349.6802 1353.8592 1356.2258 1374.7214 1381.0814 1412.9052 1415.6331 1434.9706 1452.5667 1457.9851 1467.4347 1470.4645 1486.5988 1503.4568 1533.1785 1550.8111 1578.2869 1651.4797 2949.0007 2995.3736 3008.6738 3068.3286 3092.0720 3102.3206 3130.0871 3225.6168 3245.9141 3262.7218 3365.3471 3381.6428 3506.0160 7.0742 5.7516 7.2460 8.5975 3.5721 1.5155 2.4571 3.7711 5.1978 7.9388 3.8517 5.1751 4.1437 4.9925 7.2058 6.0193 4.8009 5.8655 5.9527 1.2461 2.2249 7.3497 3.5951 4.2563 6.2301 4.8563 5.9950 7.0412 5.7972 2.9222 6.5273 5.5871 9.4404 7.9508 9.0054 6.2778 1.1722 5.3854 12.3261 4.2638 1.5966 3.4918 5.2878 1.6341 1.3923 4.9142 4.1867 1.3893 8.4094 6.6582 1.9595 2.6349 1.2419 3.4602 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