Gaussian 09 GINC-KIMIK2029 CBGUSER 000273783 EM64L-G09RevD.01 12-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 332.22499999999974 0 1 AuxInfo=1/0/N:23,24,25,26,18,19,21,22,10,14,15,11,12,8,9,16,17,20,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42OO1OO1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s5s8;s6s9;s5s11;s6s12;s11;s12;s3s4s10;s16;s17;s18;s19;s21s23;s22s24;s10;s10;s14;s15;s5;s6;s18;s19;s21;s22;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6386.inp" -scrdir="/scratch/" chk=000273783.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 000273783 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 16 16 16 16 14 14 12 12 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R40 R41 R42 R43 R44 R45 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 15 16 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 13 41 13 20 42 20 14 16 31 15 17 32 8 9 10 13 11 14 12 15 20 27 28 16 18 17 19 29 30 21 22 23 33 24 34 25 35 26 36 25 37 26 38 39 40 1.3717 0.9965 1.2093 1.3765 0.9951 1.2091 1.4043 1.4077 1.0011 1.4039 1.4074 1.0012 1.4985 1.506 1.5526 1.5481 1.4484 1.3884 1.4468 1.3893 1.4987 1.1169 1.1181 1.4344 1.4078 1.4354 1.4081 1.0842 1.0843 1.4087 1.4089 1.3844 1.0894 1.3842 1.0888 1.3839 1.0842 1.3836 1.0845 1.4195 1.0882 1.4196 1.0883 1.0892 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 13 20 14 14 16 15 15 17 8 8 8 9 9 10 7 7 11 7 7 12 7 7 7 20 20 27 8 8 16 9 9 17 1 1 2 5 5 8 6 6 9 5 5 11 6 6 12 11 11 23 12 12 24 3 3 4 16 16 25 17 17 26 18 18 25 19 19 26 21 21 23 22 22 24 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 41 42 16 31 31 17 32 32 9 10 13 10 13 13 11 14 14 12 15 15 20 27 28 27 28 28 16 18 18 17 19 19 2 7 7 8 29 29 9 30 30 11 21 21 12 22 22 23 33 33 24 34 34 4 10 10 25 35 35 26 36 36 25 37 37 26 38 38 23 39 39 24 40 40 112.3829 112.73 108.5603 125.5516 125.82 108.5025 125.6678 125.8157 110.4767 114.8674 106.804 105.5643 110.5211 108.6161 124.0316 128.6049 107.3558 124.591 127.9802 107.3813 116.9095 108.0016 108.4649 108.4651 109.2172 105.1484 107.0271 134.0328 118.9398 106.9829 134.2207 118.7958 118.9845 110.8776 130.1379 109.5752 121.1013 129.3143 109.5976 121.6809 128.7174 107.4766 130.3212 122.2019 107.5352 130.2197 122.2447 118.747 119.7563 121.4957 118.8417 119.7637 121.3857 119.5759 109.7261 130.5012 117.0771 121.0531 121.8698 117.1157 121.0248 121.8593 121.4953 119.9844 118.5202 121.5053 120.0104 118.4831 121.5387 119.8834 118.5779 121.4935 119.9168 118.5894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 41 41 42 42 16 16 31 31 14 14 31 31 17 17 32 32 15 15 32 32 9 9 10 10 13 13 8 8 10 10 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 10 10 7 7 14 14 7 7 11 11 7 7 15 15 7 7 12 12 7 7 27 27 28 28 8 8 18 18 8 8 16 16 9 9 19 19 9 9 17 17 5 5 11 11 6 6 12 12 11 11 33 33 12 12 34 34 16 16 35 35 17 17 36 36 18 18 37 37 19 19 38 38 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 13 20 20 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 20 20 20 20 20 20 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 2 7 4 10 8 29 8 29 11 21 11 21 9 30 9 30 12 22 12 22 11 14 11 14 11 14 12 15 12 15 12 15 20 27 28 20 27 28 20 27 28 1 2 1 2 1 2 16 18 16 18 5 29 5 29 17 19 17 19 6 30 6 30 3 4 3 4 3 4 5 21 5 21 23 33 23 33 6 22 6 22 24 34 24 34 25 35 25 35 26 36 26 36 25 37 25 37 26 38 26 38 23 39 23 39 24 40 24 40 21 39 21 39 22 40 22 40 -0.9655 178.9802 4.4214 179.8472 0.7274 -178.2721 177.8622 -1.1373 -0.6541 179.5444 -177.7793 2.4193 -0.0396 179.2893 -178.7392 0.5897 -0.0862 179.6808 178.611 -1.622 51.0734 -130.0651 170.3328 -10.8057 -69.1688 109.6926 48.9622 -133.8683 -75.7866 101.3829 166.9497 -15.8808 64.4157 -58.1584 -171.6234 -173.6227 63.8032 -49.6618 -55.0801 -177.6543 68.8807 -53.9909 125.9469 -174.2046 5.7332 70.4292 -109.633 179.1574 -0.6722 0.0896 -179.7401 -179.5102 -0.6176 -0.4988 178.3938 177.4648 -2.81 -0.1977 179.5275 -177.4106 3.3213 0.148 -179.1201 104.1999 -81.0335 -133.466 41.3006 -19.377 155.3896 0.3467 -179.8321 -179.7932 0.0279 179.7038 -0.6542 -0.1101 179.5319 0.1739 -179.6158 -179.6014 0.6089 179.6741 -1.3964 -0.6258 178.3037 179.8412 -0.2054 0.065 -179.9816 -179.9205 0.2347 -0.1831 179.972 0.1013 -179.9988 -179.5341 0.3657 0.2527 179.8487 -178.6587 0.9373 -0.0762 179.9442 179.9707 -0.0088 -0.2124 -179.9685 179.631 -0.1251 -0.0059 179.9739 -179.9072 0.0726 0.1828 179.942 -179.4192 0.34 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15814 LenP2D= 50489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00336 0.00739 0.00869 0.01043 0.01232 0.01321 0.01517 0.01615 0.01671 0.01690 0.01699 0.01739 0.01758 0.01763 0.01883 0.01969 0.01982 0.01983 0.02002 0.02015 0.02036 0.02038 0.02078 0.02079 0.02136 0.02139 0.02141 0.02159 0.02178 0.02195 0.02196 0.03741 0.03907 0.04055 0.04570 0.05269 0.06376 0.07482 0.09598 0.10325 0.13233 0.13992 0.15883 0.15978 0.15994 0.15996 0.15997 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16030 0.16342 0.17663 0.19669 0.21900 0.22001 0.22446 0.22602 0.22735 0.22884 0.23047 0.24568 0.24595 0.24685 0.24814 0.24990 0.25199 0.25655 0.25781 0.27129 0.29189 0.31592 0.31800 0.31909 0.33219 0.33415 0.34896 0.34909 0.34930 0.34985 0.35012 0.35030 0.35151 0.35373 0.35476 0.35572 0.35672 0.35842 0.36930 0.37617 0.40087 0.41264 0.41480 0.41563 0.41823 0.41956 0.42719 0.43028 0.43385 0.43773 0.44245 0.44528 0.46459 0.46928 0.47075 0.47134 0.47494 0.47664 0.47851 0.48177 0.48499 0.49216 0.50025 0.51458 0.92985 1.00083 RFO step: Lambda=-1.34426308D-07. 1 2 0.00084400 0.00000036 0.00000053 0.00000050 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 R40 R41 R42 R43 R44 R45 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.63899 1.88100 2.36332 2.64863 1.88206 2.36681 2.64511 2.64575 1.92230 2.64408 2.64301 1.92237 2.88735 2.89634 3.01231 2.93109 2.75134 2.63397 2.76034 2.64117 2.86954 2.08390 2.08171 2.71978 2.68546 2.72187 2.68864 2.05616 2.05137 2.66811 2.66839 2.66042 2.06894 2.65983 2.06751 2.66328 2.07096 2.66197 2.07101 2.69593 2.07063 2.69503 2.07062 2.07084 2.07063 1.89612 1.90279 1.91173 2.17939 2.19187 1.91255 2.17923 2.19137 1.92941 1.97642 1.89324 1.83627 1.96159 1.86698 2.17784 2.23873 1.86613 2.17270 2.24756 1.85999 2.07082 1.86325 1.86277 1.88363 1.88199 1.89604 1.87047 2.34063 2.07207 1.87131 2.34843 2.06345 2.10904 1.93472 2.23922 1.90864 2.11490 2.25846 1.91178 2.12281 2.24857 1.86775 2.27469 2.14073 1.86909 2.26895 2.14512 2.07587 2.10330 2.10394 2.08049 2.10318 2.09921 2.11740 1.93834 2.22562 2.04823 2.12343 2.11153 2.04974 2.12154 2.11190 2.11678 2.08765 2.07874 2.11815 2.08588 2.07912 2.11268 2.08575 2.08475 2.10939 2.08746 2.08632 0.02615 -3.09562 0.06080 -3.14111 0.00971 -3.08437 3.13078 0.03670 -0.00608 3.12857 -3.12696 0.00768 0.01037 -3.13832 -3.12252 0.01198 -0.00539 3.12975 3.12742 -0.02062 0.94569 -2.23380 3.00114 -0.17835 -1.21243 1.89126 0.86871 -2.36666 -1.27088 1.77693 2.98686 -0.24851 1.19060 -0.93968 -2.96490 -2.98358 1.16933 -0.85589 -0.89415 -3.02442 1.23354 -0.80300 2.36028 -2.94170 0.22157 1.33460 -1.78532 3.11584 -0.02077 0.00535 -3.13126 -3.11823 -0.02925 -0.00917 3.07981 3.07276 -0.06956 0.00740 -3.13492 -3.07181 0.07754 -0.01084 3.13852 1.62773 -1.57885 -2.53547 0.54115 -0.49025 2.58636 0.00041 -3.13489 3.13792 0.00262 3.13026 -0.02487 -0.00591 3.12215 -0.00129 -3.13700 3.14089 0.00518 3.13384 -0.03453 -0.00855 3.10627 -3.13173 0.00904 0.00198 -3.14045 -3.13249 0.00913 0.00175 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-0.00014 0.00005 0.00007 -0.00011 -0.00010 0.00003 0.00008 0.00002 0.00007 -0.00009 0.00002 0.00004 -0.00006 -0.00003 -0.00005 0.00008 -0.00003 -0.00008 0.00011 0.00001 -0.00008 0.00008 0.00001 -0.00008 0.00006 -0.00035 -0.00018 0.00013 0.00026 0.00013 0.00023 -0.00147 -0.00137 -0.00011 0.00005 0.00151 0.00166 -0.00031 -0.00016 -0.00015 0.00001 0.00010 0.00016 -0.00006 -0.00001 -0.00003 0.00107 -0.00025 0.00084 0.00005 0.00115 -0.00026 0.00032 -0.00021 0.00037 -0.00026 0.00032 -0.00080 -0.00095 -0.00058 -0.00098 -0.00114 -0.00076 -0.00106 -0.00121 -0.00084 -0.00001 0.00018 0.00010 0.00029 0.00024 0.00043 0.00094 0.00105 0.00003 0.00015 -0.00104 -0.00114 -0.00010 -0.00020 0.00015 0.00000 -0.00032 -0.00046 -0.00011 -0.00028 0.00038 0.00022 0.00027 0.00040 0.00024 0.00037 0.00025 0.00038 0.00004 -0.00009 -0.00005 -0.00019 0.00002 0.00001 0.00015 0.00014 0.00013 0.00008 0.00025 0.00020 0.00006 0.00010 -0.00010 -0.00006 -0.00005 -0.00010 0.00013 0.00007 -0.00023 -0.00011 -0.00017 -0.00005 -0.00006 -0.00001 -0.00005 0.00000 -0.00002 0.00002 -0.00007 -0.00003 -0.00003 -0.00007 0.00002 -0.00002 0.00004 0.00003 -0.00008 -0.00008 0.00000 0.00004 -0.00005 -0.00001 0.00006 0.00006 0.00001 0.00002 2.63885 1.88099 2.36336 2.64851 1.88204 2.36675 2.64510 2.64579 1.92224 2.64407 2.64311 1.92230 2.88746 2.89617 3.01261 2.93075 2.75140 2.63396 2.76025 2.64110 2.86916 2.08392 2.08176 2.71985 2.68537 2.72193 2.68853 2.05615 2.05138 2.66807 2.66834 2.66044 2.06890 2.65984 2.06750 2.66327 2.07091 2.66199 2.07095 2.69581 2.07061 2.69491 2.07060 2.07082 2.07062 1.89607 1.90277 1.91172 2.17941 2.19183 1.91252 2.17927 2.19136 1.92930 1.97652 1.89332 1.83611 1.96154 1.86713 2.17784 2.23880 1.86609 2.17274 2.24749 1.86005 2.07081 1.86310 1.86263 1.88385 1.88225 1.89583 1.87049 2.34067 2.07201 1.87129 2.34846 2.06343 2.10886 1.93502 2.23910 1.90871 2.11497 2.25832 1.91179 2.12293 2.24844 1.86773 2.27473 2.14071 1.86907 2.26901 2.14509 2.07594 2.10336 2.10381 2.08054 2.10324 2.09910 2.11730 1.93836 2.22570 2.04825 2.12350 2.11143 2.04976 2.12158 2.11185 2.11675 2.08760 2.07882 2.11812 2.08580 2.07923 2.11269 2.08567 2.08482 2.10940 2.08739 2.08638 0.02580 -3.09580 0.06094 -3.14086 0.00985 -3.08414 3.12931 0.03533 -0.00619 3.12861 -3.12546 0.00934 0.01006 -3.13848 -3.12266 0.01198 -0.00529 3.12990 3.12736 -0.02064 0.94566 -2.23274 3.00089 -0.17751 -1.21238 1.89241 0.86845 -2.36634 -1.27109 1.77730 2.98659 -0.24820 1.18980 -0.94063 -2.96548 -2.98456 1.16820 -0.85666 -0.89521 -3.02563 1.23270 -0.80301 2.36046 -2.94160 0.22187 1.33484 -1.78488 3.11678 -0.01972 0.00538 -3.13111 -3.11927 -0.03039 -0.00927 3.07961 3.07291 -0.06956 0.00709 -3.13538 -3.07193 0.07725 -0.01045 3.13873 1.62800 -1.57845 -2.53522 0.54152 -0.49000 2.58674 0.00045 -3.13499 3.13787 0.00243 3.13028 -0.02486 -0.00576 3.12229 -0.00116 -3.13691 3.14114 0.00539 3.13389 -0.03443 -0.00865 3.10622 -3.13177 0.00894 0.00210 -3.14037 -3.13271 0.00902 0.00159 -3.13986 0.00470 3.14078 -3.12334 0.01274 0.00526 3.13748 -3.10967 0.02255 -0.00328 3.14087 3.13918 0.00015 -0.00525 -3.14141 3.13620 0.00004 -0.00008 3.13896 -3.13618 0.00286 0.00193 3.13809 -3.13033 0.00583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000017 0.004233 0.000844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.011082e-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 R40 R41 R42 R43 R44 R45 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 15 16 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 13 41 13 20 42 20 14 16 31 15 17 32 8 9 10 13 11 14 12 15 20 27 28 16 18 17 19 29 30 21 22 23 33 24 34 25 35 26 36 25 37 26 38 39 40 1.3965 0.9954 1.2506 1.4016 0.9959 1.2525 1.3997 1.4001 1.0172 1.3992 1.3986 1.0173 1.5279 1.5327 1.594 1.5511 1.4559 1.3938 1.4607 1.3976 1.5185 1.1028 1.1016 1.4392 1.4211 1.4404 1.4228 1.0881 1.0855 1.4119 1.4121 1.4078 1.0948 1.4075 1.0941 1.4093 1.0959 1.4087 1.0959 1.4266 1.0957 1.4261 1.0957 1.0958 1.0957 -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 = 0.0001|-DE/DX = -0.0001|-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 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 13 20 14 14 16 15 15 17 8 8 8 9 9 10 7 7 11 7 7 12 7 7 7 20 20 27 8 8 16 9 9 17 1 1 2 5 5 8 6 6 9 5 5 11 6 6 12 11 11 23 12 12 24 3 3 4 16 16 25 17 17 26 18 18 25 19 19 26 21 21 23 22 22 24 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 41 42 16 31 31 17 32 32 9 10 13 10 13 13 11 14 14 12 15 15 20 27 28 27 28 28 16 18 18 17 19 19 2 7 7 8 29 29 9 30 30 11 21 21 12 22 22 23 33 33 24 34 34 4 10 10 25 35 35 26 36 36 25 37 37 26 38 38 23 39 39 24 40 40 108.64 109.0217 109.5338 124.87 125.5847 109.581 124.8605 125.5564 110.5472 113.2407 108.4746 105.2107 112.3908 106.9701 124.7812 128.2696 106.9214 124.4863 128.7755 106.5693 118.6494 106.7564 106.729 107.9243 107.8303 108.6349 107.1703 134.1083 118.7209 107.218 134.5552 118.2268 120.8393 110.8513 128.298 109.3572 121.1751 129.4001 109.5368 121.6282 128.8335 107.0143 130.3299 122.6546 107.0912 130.0012 122.9066 118.9384 120.51 120.547 119.2032 120.5032 120.2757 121.3179 111.0586 127.5187 117.3548 121.6636 120.9817 117.4414 121.5553 121.0032 121.2825 119.6137 119.103 121.3609 119.5119 119.125 121.0479 119.5047 119.4473 120.8591 119.6028 119.5374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 41 41 42 42 16 16 31 31 14 14 31 31 17 17 32 32 15 15 32 32 9 9 10 10 13 13 8 8 10 10 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 10 10 7 7 14 14 7 7 11 11 7 7 15 15 7 7 12 12 7 7 27 27 28 28 8 8 18 18 8 8 16 16 9 9 19 19 9 9 17 17 5 5 11 11 6 6 12 12 11 11 33 33 12 12 34 34 16 16 35 35 17 17 36 36 18 18 37 37 19 19 38 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 13 20 20 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 20 20 20 20 20 20 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 2 7 4 10 8 29 8 29 11 21 11 21 9 30 9 30 12 22 12 22 11 14 11 14 11 14 12 15 12 15 12 15 20 27 28 20 27 28 20 27 28 1 2 1 2 1 2 16 18 16 18 5 29 5 29 17 19 17 19 6 30 6 30 3 4 3 4 3 4 5 21 5 21 23 33 23 33 6 22 6 22 24 34 24 34 25 35 25 35 26 36 26 36 25 37 25 37 26 38 26 38 23 39 23 39 24 40 24 40 21 39 21 39 22 40 22 1.4984 -177.3661 3.4838 -179.9725 0.5566 -176.7211 179.3803 2.1027 -0.3484 179.2536 -179.1618 0.4402 0.5944 -179.8124 -178.907 0.6863 -0.3088 179.3213 179.1882 -1.1817 54.1839 -127.9875 171.9527 -10.2188 -69.4673 108.3613 49.7733 -135.5998 -72.8161 101.8108 171.1343 -14.2387 68.2161 -53.8396 -169.8765 -170.9464 66.9979 -49.039 -51.2309 -173.2866 70.6765 -46.0083 135.234 -168.547 12.6953 76.4667 -102.291 178.5247 -1.1899 0.3065 -179.4081 -178.6614 -1.6759 -0.5255 176.4601 176.056 -3.9857 0.4241 -179.6175 -176.002 4.4426 -0.6209 179.8237 93.2618 -90.4613 -145.2715 31.0054 -28.0893 148.1876 0.0234 -179.6162 179.7897 0.1501 179.3506 -1.425 -0.3384 178.886 -0.0741 -179.7366 179.9596 0.2971 179.5556 -1.9785 -0.4896 177.9764 -179.4348 0.5177 0.1132 -179.9343 -179.4784 0.5234 0.1005 -179.8978 0.2729 179.9537 -178.9512 0.7295 0.3023 179.7632 -178.1672 1.2937 -0.1864 179.9628 179.8608 0.01 -0.3029 -179.9911 179.6954 0.0072 -0.0043 179.8466 -179.6866 0.1642 0.1072 179.7956 -179.3557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:23,24,25,26,18,19,21,22,10,14,15,11,12,8,9,16,17,20,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42OO1OO1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s5s8;s6s9;s5s11;s6s12;s11;s12;s3s4s10;s16;s17;s18;s19;s21s23;s22s24;s10;s10;s14;s15;s5;s6;s18;s19;s21;s22;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.225220 0.000000 3.032189 4.041843 0.000000 3.310882 4.963338 2.236044 0.000000 4.298595 5.552068 5.804463 4.166687 0.000000 5.676232 4.110108 6.313955 6.849693 6.646208 0.000000 2.406641 2.504512 3.403509 3.359462 3.745171 3.750026 0.000000 2.764119 3.477305 4.296155 3.454693 2.281716 4.644444 1.498465 0.000000 3.715895 2.898895 4.503659 4.679105 4.620437 2.282465 1.506030 2.468289 0.000000 2.993063 3.450327 2.352383 2.462134 4.419153 4.445248 1.552647 2.571549 2.435915 0.000000 3.525353 3.886416 5.630562 4.816780 2.291761 4.815273 2.602374 1.448354 3.057028 3.941060 0.000000 4.983000 4.330474 5.508747 5.331340 4.758014 2.293173 2.614485 3.053763 1.446836 3.211019 3.458487 0.000000 1.371740 1.209264 3.309427 3.842894 4.508082 4.323476 1.548115 2.446090 2.509864 2.518333 3.157640 3.888826 0.000000 3.376647 4.661044 4.468810 2.936315 1.404292 5.868525 2.601792 1.388414 3.674208 3.043908 2.285860 3.990772 3.516591 0.000000 4.310085 2.739399 5.132365 5.774136 5.873722 1.403913 2.602614 3.691202 1.389329 3.434834 4.029056 2.285725 2.945937 4.984113 0.000000 4.380285 5.186283 6.410013 5.140866 1.407734 6.123159 3.762613 2.317768 4.354704 4.853105 1.434432 4.514059 4.355404 2.283033 5.423679 0.000000 6.023814 4.893490 6.522741 6.643551 6.089302 1.407407 3.771867 4.367811 2.316690 4.356998 4.549393 1.435438 4.776349 5.398848 2.281631 5.666062 0.000000 4.129372 3.799696 6.474450 6.016911 3.615636 4.409902 3.273575 2.629456 3.242630 4.787010 1.407784 3.671079 3.497887 3.678924 3.767987 2.448216 4.370929 0.000000 5.621350 5.433656 5.978503 5.298703 4.303371 3.616080 3.292447 3.224114 2.630205 3.635636 3.635065 1.408139 4.764454 3.705153 3.679719 4.283890 2.447573 4.161153 0.000000 2.798413 4.043465 1.376533 1.209139 4.556012 5.895178 2.600622 3.201713 3.832528 1.498733 4.615217 4.651363 3.019965 3.189198 4.781360 5.267398 5.848330 5.633391 4.896400 0.000000 5.522597 6.167670 7.771292 6.509823 2.555920 6.938063 5.042815 3.667253 5.454132 6.227241 2.489152 5.505982 5.495633 3.665758 6.372072 1.408741 6.479023 2.866650 5.250922 6.661394 0.000000 7.366679 6.297483 7.736603 7.704904 6.892974 2.554724 5.054222 5.468170 3.666495 5.519079 5.544029 2.490693 6.154925 6.341169 3.664259 6.475064 1.408907 5.349348 2.865771 6.995647 7.146786 0.000000 5.280760 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1.532678 2.515450 0.000000 3.068155 3.422987 2.408276 2.488173 4.426811 4.480108 1.594048 2.607231 2.484373 0.000000 3.482656 4.092368 5.645972 4.995401 2.282733 4.936578 2.644296 1.455948 3.141689 3.996097 0.000000 5.042782 4.411455 5.556199 5.413743 4.812582 2.283606 2.649155 3.107816 1.460708 3.230871 3.576443 0.000000 1.396492 1.250617 3.189721 3.958881 4.558416 4.406151 1.551067 2.498462 2.562427 2.527864 3.237662 3.952772 0.000000 3.375330 4.772858 4.524756 3.099248 1.399730 5.905424 2.629712 1.393836 3.710850 3.051183 2.289953 4.021285 3.561747 0.000000 4.416371 2.816837 5.156804 5.904332 5.941034 1.399184 2.643034 3.759045 1.397645 3.496698 4.141390 2.291610 3.034404 5.041176 0.000000 4.335293 5.397826 6.432840 5.312475 1.400071 6.237286 3.806805 2.329898 4.433794 4.893439 1.439244 4.621829 4.436395 2.286910 5.531514 0.000000 6.106295 4.987958 6.564335 6.718901 6.157562 1.398622 3.813941 4.433104 2.335347 4.384483 4.688801 1.440352 4.859013 5.438791 2.285946 5.796826 0.000000 4.084231 4.045642 6.483329 6.208582 3.618355 4.593517 3.325005 2.649418 3.353773 4.870677 1.421084 3.836525 3.591138 3.696921 3.917412 2.461016 4.576260 0.000000 5.673960 5.530172 6.049140 5.360018 4.360363 3.616973 3.337005 3.279563 2.659721 3.642854 3.755891 1.422767 4.832005 3.730246 3.701871 4.397253 2.457103 4.326322 0.000000 2.903627 4.000598 1.401596 1.252460 4.641638 5.945380 2.677288 3.303611 3.908600 1.518493 4.718894 4.710449 3.033205 3.285683 4.858133 5.367763 5.901468 5.747169 4.955523 0.000000 5.467434 6.415155 7.785659 6.679556 2.551928 7.092037 5.094824 3.684671 5.551282 6.277127 2.501557 5.644225 5.588729 3.671090 6.504763 1.411901 6.653057 2.884535 5.395733 6.762030 0.000000 7.450457 6.399049 7.787298 7.763302 6.975784 2.547356 5.103176 5.541427 3.691759 5.541697 5.699542 2.505669 6.242229 6.386733 3.668972 6.627277 1.412053 5.576228 2.881207 7.044538 7.353825 0.000000 5.240728 5.295414 7.806847 7.393476 4.172587 5.671853 4.714054 3.859272 4.701266 6.235569 2.436717 4.992977 4.911961 4.654193 5.170400 2.794084 5.595003 1.407835 5.313825 7.045943 2.468901 6.400523 0.000000 7.077520 6.809382 7.334142 6.593968 5.424369 4.169369 4.725382 4.636771 3.869692 4.942947 4.930857 2.441213 6.196950 4.978809 4.657009 5.417047 2.791055 5.348209 1.407519 6.245178 6.215395 2.465581 6.135490 0.000000 5.832578 6.349510 8.376683 7.595881 3.764670 6.828051 5.441638 4.260771 5.638853 6.830996 2.836353 5.781202 5.763209 4.646253 6.331175 2.410061 6.546127 2.470440 5.778992 7.480227 1.409346 7.235131 1.426625 6.528469 0.000000 7.853881 7.180030 8.107771 7.689086 6.642818 3.761991 5.453857 5.604397 4.272294 5.752960 5.783316 2.844016 6.795642 6.174132 4.648281 6.445627 2.410708 5.896772 2.470697 7.172511 7.142982 1.408653 6.632404 1.426147 7.213905 0.000000 3.977433 4.390951 3.262545 2.677454 4.251781 4.606957 2.184177 2.767891 2.727074 1.102750 4.132596 2.941327 3.466859 2.928088 3.898608 4.851238 4.176933 5.117755 2.955313 2.133677 6.228908 5.132421 6.416838 4.159546 6.887535 5.102988 0.000000 3.595581 3.328417 2.440748 3.273227 5.481124 4.119062 2.182983 3.510062 2.570190 1.101595 4.789786 3.375204 2.804611 4.125941 3.186861 5.832334 4.232642 5.449720 4.044568 2.131603 7.180762 5.404515 6.850666 5.228530 7.600768 5.807840 1.790505 0.000000 3.656632 5.212767 4.085506 2.250142 2.172539 6.443423 3.052108 2.247651 4.225383 2.892524 3.358005 4.511770 3.971677 1.088071 5.568301 3.312205 5.949175 4.747017 4.122389 2.757496 4.651322 6.865177 5.740073 5.327015 5.703374 6.581759 2.660874 3.988107 0.000000 4.259232 2.231348 5.096806 6.202314 6.510457 2.174652 3.059216 4.276574 2.243779 3.907780 4.626527 3.356706 2.884169 5.595719 1.085537 6.059139 3.311580 4.277216 4.749668 5.073674 7.000384 4.649691 5.499161 5.741400 6.741148 5.704837 4.539803 3.480484 6.107501 0.000000 5.040935 6.648371 6.438629 4.662245 1.017239 7.658992 4.702748 3.254308 5.625250 5.177446 3.267807 5.680773 5.477428 2.149908 6.928463 2.156962 7.034502 4.548019 5.061417 5.211594 2.916437 7.762613 4.931594 6.003421 4.279623 7.294619 4.911966 6.261619 2.546576 7.511856 0.000000 6.550705 4.750900 7.090957 7.866196 7.676255 1.017273 4.714233 5.668958 3.259310 5.390595 5.820682 3.268604 5.163718 6.903486 2.149345 7.136867 2.155387 5.316878 4.545083 6.825206 7.910178 2.909026 6.290274 4.925603 7.519502 4.273159 5.561168 4.916946 7.449942 2.551494 8.639140 0.000000 4.023190 3.381274 6.288776 6.386431 4.473127 3.786188 3.136249 2.992131 2.863960 4.716041 2.190418 3.542216 3.226837 4.263856 3.079136 3.461870 4.047660 1.094838 4.369232 5.721899 3.979225 5.158587 2.178862 5.391146 3.462906 5.729939 5.084131 5.086286 5.229279 3.321726 5.452840 4.421261 0.000000 5.277561 5.584126 5.669716 4.619227 3.468792 4.474681 3.153296 2.749419 3.004734 3.346704 3.378892 2.191236 4.682519 2.842543 4.273786 3.771804 3.458662 4.274434 1.094079 4.431964 4.874982 3.974862 5.249957 2.175057 5.504487 3.460204 2.563059 4.010596 3.158220 5.236818 4.088707 5.452888 4.531382 0.000000 6.269298 7.413147 8.490095 7.164144 2.896425 8.108629 5.999930 4.521677 6.528629 7.053208 3.498190 6.537092 6.525778 4.217406 7.544893 2.195207 7.581653 3.980436 6.117859 7.412641 1.095905 8.195224 3.466047 6.840890 2.185722 7.845136 6.926406 8.016183 5.067698 8.065027 2.873551 8.942018 5.075098 5.497474 0.000000 8.290622 7.017704 8.612275 8.754502 8.017594 2.887906 6.006019 6.530522 4.525634 6.458814 6.619261 3.500756 7.018808 7.440829 4.210493 7.589892 2.194230 6.335204 3.977130 7.971012 8.239986 1.095929 7.080244 3.463580 7.991963 2.185344 6.116569 6.202758 7.934368 5.061769 8.819069 2.860519 5.814458 5.070725 9.098926 0.000000 5.943072 5.668020 8.554467 8.336474 5.267271 5.833469 5.450059 4.793831 5.245997 7.016565 3.431736 5.546268 5.508858 5.696375 5.451558 3.889610 5.904260 2.169606 6.009518 7.894025 3.450136 6.652011 1.095731 6.728242 2.180941 7.024496 7.250026 7.519248 6.777339 5.677559 6.022815 6.295658 2.505785 6.095617 4.357419 7.187437 0.000000 7.722264 7.697172 7.908911 6.883900 5.526171 5.264010 5.459867 5.162477 4.803188 5.562212 5.442333 3.434741 6.976296 5.231440 5.699186 5.663827 3.886604 5.996696 2.168218 6.721006 6.387580 3.447651 6.667632 1.095727 6.846162 2.180749 4.656701 5.957026 5.487903 6.778535 5.935624 6.016769 6.195091 2.498978 6.855401 4.356340 7.324419 0.000000 6.838485 7.321167 9.448924 8.646788 4.696736 7.703405 6.528723 5.354865 6.670035 7.926498 3.931976 6.755169 6.799760 5.683226 7.286564 3.409215 7.422244 3.453263 6.719442 8.562933 2.169874 8.012144 2.184784 7.348025 1.095839 7.966198 7.969038 8.688739 6.720827 7.671243 5.073530 8.328910 4.355035 6.476488 2.513213 8.703177 2.498310 7.608030 0.000000 8.939611 8.264061 9.133687 8.646346 7.504790 4.693375 6.540845 6.634185 5.366213 6.788544 6.755448 3.939533 7.891056 7.122458 5.684429 7.313437 3.410182 6.840057 3.453795 8.181174 7.909351 2.170223 7.457145 2.185246 7.963873 1.095733 6.080225 6.829548 7.502871 6.721680 8.083593 5.065686 6.707320 4.351952 8.537809 2.514461 7.798976 2.499653 8.633178 0.000000 0.995382 2.359507 3.387271 4.236333 5.116524 6.305336 3.295445 3.698638 4.506078 3.898574 4.250263 5.855210 1.956922 4.330546 4.916389 5.095365 6.807065 4.642669 6.590196 3.617730 6.103427 8.185598 5.702159 7.985897 6.347986 8.689175 4.878000 4.255945 4.596776 4.548332 5.861797 6.990755 4.487967 6.246616 6.900028 8.962501 6.289587 8.669328 7.290508 9.781146 0.000000 3.458528 4.573953 0.995941 2.381459 6.207125 7.323359 4.251930 4.974500 5.474239 3.274808 6.267888 6.475342 3.937025 4.968331 6.128237 6.910785 7.531360 7.173338 6.874073 1.966290 8.239979 8.740665 8.442431 8.158288 8.912890 9.001577 4.022915 3.408698 4.407345 6.034418 6.692489 8.081596 7.058610 6.395573 8.863140 9.584862 9.222785 8.661752 9.965159 10.015883 3.687651 0.000000 0.2330112 0.2081734 0.1551430 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= 280 282 283 283 283 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15727 LenP2D= 50015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 283 283 283 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1180.18047533955 -1180.17222015121 0.008255188346 -1180.51368523023 -0.341465079024 -1180.50344101281 0.010244217418 -1180.63176849290 -0.128327480083 -1180.64750248515 -0.015733992253 -1180.64909895223 -0.001596467078 -1180.64932738024 -0.000228428013 -1180.64935933770 -0.000031957459 -1180.64950256680 -0.000143229103 -1180.64950221713 0.000000349672 -1180.64950312571 -0.000000908582 -1180.64950353510 -0.000000409389 -1180.64950359234 -0.000000057237 -1180.64950359545 -0.000000003106 -1180.64950359588 -0.000000000438 -1180.64950359586 0.000000000020 -1180.64950359581 0.000000000049 -1180.64950360 18 1.176161326108e+03 -7.452098320983e+03 2.747747724707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.07954300e-02 -3.14091011e-01 4.88293672e-02 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 8 8 8 8 7 7 6 6 6 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 1 1 0.023128499 -0.006576787 -0.017225251 -0.021297247 0.003363797 0.062841712 -0.003616535 -0.020162392 0.022818107 0.037134056 0.013355102 -0.056148584 -0.011432518 -0.001362467 0.021210813 0.011805325 -0.000089818 -0.020657202 -0.000090658 -0.002450836 0.011919867 0.004626533 0.006532008 -0.007684639 -0.003550660 0.003863929 0.004268895 -0.020259305 -0.004376078 -0.006963298 0.004742193 -0.003755272 -0.010053090 -0.003239027 -0.002434554 0.010657929 0.011956713 -0.003740698 -0.042311968 0.002482939 0.005378299 -0.006324099 -0.008705902 0.000104528 0.005986924 0.001329058 -0.003235916 -0.006343327 -0.000554383 -0.001903970 0.007206217 -0.005954526 -0.011704729 0.004759478 0.011558850 -0.006140004 -0.001377444 -0.026717246 -0.015425513 0.034040807 0.002442522 -0.011846208 -0.012768617 0.003241304 -0.005983035 0.016229777 0.002864755 0.013307784 0.004619105 -0.009609008 0.006921643 -0.008439273 -0.001955046 0.011963279 0.012765610 -0.003722023 0.006305827 -0.016233047 0.006262150 0.000510851 0.004447298 0.009486219 0.004607128 -0.003531156 0.001223812 -0.001469690 -0.000746865 -0.000946795 0.000474005 0.000691522 0.007345942 0.002005769 -0.012406837 -0.008649055 0.001101323 0.011522334 -0.001935877 0.000101820 0.003077457 0.002119109 0.000258887 -0.003124451 0.004268162 0.004394258 -0.005198582 -0.006603361 0.002112370 0.003676200 -0.001413141 0.002459010 0.004332339 0.000357141 0.001353846 -0.004886872 0.001606408 0.004497293 0.000029789 -0.003841108 0.002275077 -0.001331713 -0.005784764 0.001378455 -0.000323755 -0.000103501 0.004031680 -0.003022111 0.062841712 0.012741908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.66479604728 -1180.66494036495 -0.000144317670 -1180.66494095724 -0.000000592293 -1180.66495718998 -0.000016232744 -1180.66495351931 0.000003670677 -1180.66495845116 -0.000004931857 -1180.66495834822 0.000000102945 -1180.66495850340 -0.000000155180 -1180.66495850858 -0.000000005183 -1180.66495850884 -0.000000000254 -1180.66495850886 -0.000000000027 -1180.66495850887 -0.000000000011 -1180.66495851 12 1.175058054563e+03 -7.387395052268e+03 2.715978762496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.815553 -18.812126 -18.772455 -18.772082 -14.041141 -14.038804 -10.045328 -10.042182 -9.961842 -9.934571 -9.931776 -9.927457 -9.927096 -9.923791 -9.904349 -9.902574 -9.901461 -9.900446 -9.899875 -9.897182 -9.897165 -9.894607 -9.894319 -9.892211 -9.891739 -9.889516 -1.024277 -1.020378 -0.941026 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1.150526 1.152946 1.176565 1.207094 1.222563 1.241786 1.252650 1.274258 1.308036 1.313288 1.340402 1.353898 1.365760 1.400657 1.433385 1.471094 1.488162 1.507877 1.529166 1.624626 1.650482 1.702683 1.817972 22.287340 22.397325 22.432411 22.474646 22.530218 22.545553 22.585158 22.589832 22.593509 22.608870 22.642693 22.667309 22.679239 22.693822 22.704503 22.738056 22.765869 22.783867 22.807649 22.825262 31.507280 31.512101 41.453955 41.479947 41.527606 41.569163 29.115962 29.115388 29.116881 29.116542 22.045033 22.045105 15.957450 15.956254 15.957459 15.953807 15.953834 15.954566 15.954711 15.954471 15.953734 15.955142 15.952170 15.953474 15.955223 15.951850 15.956498 15.956596 15.954145 15.955977 15.954309 15.956091 2.486308 2.530030 2.856868 2.858592 1.821678 1.822249 1.517131 1.544698 1.532186 1.647077 1.591353 1.671253 1.669722 1.672581 1.665432 1.707315 1.730777 1.544089 1.495992 1.748146 1.562253 1.629868 1.532154 1.443458 1.256759 1.484050 1.623462 1.582972 1.593209 1.630400 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1.992306 2.171045 1.936208 2.228721 2.017261 2.088383 2.522139 2.061713 2.027841 2.264664 2.756695 2.375374 2.582774 1.990212 2.112071 2.427233 2.107918 2.103002 2.125223 2.037758 2.224233 1.765530 2.288208 2.315259 1.877841 1.999349 2.619851 2.277976 2.301018 2.684879 2.709472 2.460135 2.278900 2.375421 2.276507 2.661516 2.307775 2.749915 2.610604 2.790628 2.801044 2.715793 2.639030 2.535342 2.453499 2.746915 2.921031 2.600969 2.849000 2.780422 2.578265 2.746991 2.870028 2.869789 2.657560 2.823506 2.864232 2.796248 2.792599 2.911418 2.950401 2.844509 2.834251 2.905281 2.867892 2.870793 2.759395 2.894245 2.721434 2.744167 2.918360 2.817066 2.854028 2.696621 2.898277 2.841087 2.697028 2.635895 2.802039 2.711344 2.696029 2.800574 3.079658 2.783219 2.869573 2.989945 2.957291 2.985931 2.986565 3.110939 3.382044 3.618376 3.751627 3.278588 3.107077 4.838766 4.916637 5.117352 5.294706 57.410330 57.405032 57.403616 57.393058 57.406434 57.406793 57.408041 57.407707 57.403912 57.403189 57.392284 57.405525 57.407499 57.398729 57.401494 57.407793 57.386732 57.394675 57.384202 57.392201 80.072113 80.071749 105.854554 105.850945 105.842561 105.838080 1.175058054563D+03 PT10987.300S 2018-03-13T00:15:55.000+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 37 38 39 40 41 42 O O O O N N C C C 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 H H -0.416735 -0.216900 -0.417940 -0.217246 -0.420158 -0.408661 -0.020638 0.437543 0.407302 -0.584302 0.067764 0.089415 0.140179 -0.461745 -0.460912 0.179957 0.179663 -0.365477 -0.370151 0.212509 -0.363071 -0.365834 -0.291399 -0.293604 -0.215670 -0.216181 0.257867 0.275983 0.322721 0.317898 0.298101 0.298996 0.254969 0.255153 0.232951 0.233464 0.222531 0.222796 0.222554 0.223386 0.379316 0.373605 0.00000 -14.03880 -10.04533 -10.04218 -9.96184 -9.93457 -9.93178 -9.92746 -9.92710 -9.92379 -9.90435 -9.90257 -9.90146 -9.90045 -9.89988 -9.89718 -9.89716 -9.89461 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13236 0.85933 0.95306 0.90127 1.02762 1.23626 1.18150 0.25157 0.47735 0.38865 1.13252 0.85916 0.97434 0.86018 1.27502 1.04409 1.06212 0.43519 0.38176 0.21627 1.13238 0.85935 0.95558 0.89147 1.16665 1.07855 1.19613 0.39304 0.31104 0.42937 1.13253 0.85916 0.97537 0.85604 1.10330 1.21617 1.05909 0.33697 0.43464 0.26941 1.15912 0.83115 0.82480 0.73079 1.10568 0.99635 1.02084 0.37643 0.16472 0.20764 1.15912 0.83115 0.82515 0.72770 1.01344 1.11448 0.99590 0.18750 0.38788 0.16359 1.17432 0.81367 0.71481 0.71861 0.88011 0.85547 0.85686 0.03033 -0.01016 0.01191 1.17424 0.81392 0.73621 0.41918 0.86985 0.87508 0.88377 0.09251 -0.21850 -0.08518 1.17426 0.81389 0.73534 0.41937 0.86692 0.86131 0.89412 -0.14067 0.12101 -0.14610 1.17425 0.81401 0.72443 0.70179 0.88102 0.86903 0.93219 0.12794 0.11857 0.21164 1.17429 0.81374 0.74598 0.51177 0.83587 0.89240 0.90114 0.12853 -0.05882 -0.02198 1.17429 0.81375 0.74565 0.50041 0.87601 0.83184 0.91830 -0.05692 0.13092 -0.02540 1.17470 0.81373 0.80544 0.28606 0.80488 0.72153 0.88549 0.08162 0.18168 0.09837 1.17433 0.81408 0.74872 0.59170 0.81562 0.86008 0.92747 0.19039 0.16318 0.18024 1.17435 0.81407 0.74974 0.58687 0.79809 0.82401 0.97383 0.10277 0.23030 0.20108 1.17432 0.81393 0.75915 0.31470 0.86022 0.90406 0.83068 0.13465 -0.04813 0.05763 1.17432 0.81393 0.75874 0.31998 0.93882 0.84657 0.80965 -0.03270 0.15062 0.02301 1.17436 0.81396 0.75055 0.56466 0.81703 0.90232 0.89904 0.21114 0.06975 0.17408 1.17436 0.81394 0.75092 0.56070 0.91750 0.79534 0.90605 0.12874 0.20836 0.11425 1.17471 0.81383 0.81201 0.25135 0.81941 0.79375 0.79483 0.14386 0.10994 0.07697 1.17433 0.81415 0.74523 0.53422 0.83332 0.89106 0.90835 0.23238 0.07854 0.14553 1.17433 0.81414 0.74522 0.53646 0.89809 0.81817 0.91643 0.14438 0.21767 0.09498 1.17439 0.81414 0.75054 0.53256 0.81092 0.89926 0.89905 0.18085 0.07176 0.14432 1.17439 0.81413 0.75019 0.53650 0.88551 0.80249 0.92171 0.01697 0.21853 0.16502 1.17441 0.81417 0.75317 0.53132 0.80965 0.91251 0.87982 0.19009 0.14258 0.01071 1.17441 0.81417 0.75312 0.53371 0.90306 0.80142 0.89815 0.11604 0.22717 -0.00218 0.50717 0.23251 0.50727 0.21897 0.50770 0.17342 0.50741 0.17718 0.49407 0.20224 0.49396 0.20111 0.51498 0.24002 0.51568 0.23633 0.51516 0.25831 0.51505 0.25771 0.51654 0.26497 0.51652 0.26458 0.51634 0.26408 0.51624 0.26291 0.47252 0.14975 0.47342 0.14950 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 38 39 40 41 42 O O O O N N C C C 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 H H -0.408968 -0.240655 -0.413549 -0.242682 -0.417516 -0.405904 -0.045954 0.438901 0.400553 -0.554876 0.077090 0.091158 0.146516 -0.465824 -0.455107 0.198784 0.197065 -0.376884 -0.370156 0.209347 -0.357112 -0.359887 -0.277790 -0.285437 -0.218436 -0.219067 0.260327 0.273761 0.318881 0.315412 0.303681 0.304931 0.245001 0.247992 0.226527 0.227243 0.218489 0.218903 0.219578 0.220849 0.377734 0.377081 0.00000 -1.85200531e-03 -2.10196952e-01 5.53266919e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0047 -0.5343 0.1406 0.5525 -132.1036 -142.1371 -138.1535 -3.8875 -11.2611 -4.8754 5.3611 -4.6724 -0.6888 -3.8875 -11.2611 -4.8754 -23.1373 -47.3063 -0.2398 58.8153 3.2536 36.2548 -11.3563 42.1554 10.0033 -28.3701 -4155.5793 -3630.8613 -1741.9476 -115.8469 -69.9656 -2.5523 98.5927 -58.1605 5.8049 -1262.3862 -832.1713 -1028.9733 -129.7950 70.3735 72.9550 0 -1180.6649585 5.481E-9 3.019E-5 3.9858805,-3.4737973,-0.5120833,-2.8902935,-8.37236,-3.6247446 C01 [X(C20H16N2O4)] -0.001852 -0.210197 0.0553267 @ -0.000031956 -0.000009536 0.000060448 0.000009206 -0.000005248 -0.000019832 0.000005333 0.000045894 -0.000074626 -0.000034460 -0.000003601 0.000058188 -0.000037285 0.000003933 -0.000056521 -0.000004940 -0.000023442 0.000052330 -0.000024463 -0.000012775 0.000137074 0.000042711 0.000001253 -0.000015447 -0.000002324 -0.000032699 -0.000031166 0.000079610 -0.000132930 -0.000090032 -0.000023674 0.000008856 0.000037692 0.000031984 -0.000006703 -0.000036471 0.000000467 0.000049632 -0.000072759 0.000001129 0.000022758 0.000001144 0.000012988 0.000016497 -0.000011517 0.000027930 0.000029212 0.000005046 -0.000034880 0.000017295 -0.000022501 0.000015621 -0.000013447 -0.000018544 0.000004656 -0.000004039 0.000047363 -0.000010332 0.000029671 0.000015652 -0.000011215 0.000007075 -0.000004508 -0.000002296 -0.000010068 0.000002794 0.000005715 0.000026387 -0.000003732 -0.000029595 0.000016890 -0.000004334 -0.000019756 -0.000015070 0.000030327 0.000030018 -0.000005283 -0.000022043 -0.000025114 0.000014106 0.000010053 -0.000025765 0.000012676 -0.000004422 0.000001063 -0.000001816 0.000007323 0.000013331 -0.000009882 -0.000005960 0.000021609 -0.000005871 0.000042423 0.000010687 -0.000006581 -0.000027662 0.000006555 0.000008529 -0.000003245 -0.000001184 0.000000263 -0.000006775 -0.000008541 0.000002433 0.000023231 0.000009438 -0.000007349 -0.000014902 -0.000007168 -0.000009262 0.000001914 0.000009445 -0.000003713 0.000004186 -0.000002227 -0.000002926 0.000003391 0.000001177 -0.000006349 0.000002584 0.000000925 0.000007122 -0.000006279 -0.000004423 0.000008106 0.000010119 332.22499999999974 AuxInfo=1/0/N:23,24,25,26,18,19,21,22,10,14,15,11,12,8,9,16,17,20,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42OO1OO1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s5s8;s6s9;s5s11;s6s12;s11;s12;s3s4s10;s16;s17;s18;s19;s21s23;s22s24;s10;s10;s14;s15;s5;s6;s18;s19;s21;s22;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000273783 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:23,24,25,26,18,19,21,22,10,14,15,11,12,8,9,16,17,20,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42OO1OO1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s5s8;s6s9;s5s11;s6s12;s11;s12;s3s4s10;s16;s17;s18;s19;s21s23;s22s24;s10;s10;s14;s15;s5;s6;s18;s19;s21;s22;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7426.inp" -scrdir="/scratch/" chk=000273783-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 000273783 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 16 16 16 16 14 14 12 12 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000263 0.000059 0.187420 0.026630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.307057e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2315.6932898318 292 688 292 91 91 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 42 42 42 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 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:23,24,25,26,18,19,21,22,10,14,15,11,12,8,9,16,17,20,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42OO1OO1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s5s8;s6s9;s5s11;s6s12;s11;s12;s3s4s10;s16;s17;s18;s19;s21s23;s22s24;s10;s10;s14;s15;s5;s6;s18;s19;s21;s22;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303221 0.000000 3.024755 3.814162 0.000000 3.507499 5.046767 2.314743 0.000000 4.260925 5.702197 5.838566 4.318574 0.000000 5.769810 4.196013 6.334383 6.937375 6.703959 0.000000 2.428576 2.524724 3.411726 3.498764 3.770083 3.780619 0.000000 2.754762 3.602910 4.328657 3.626733 2.279334 4.700817 1.527917 0.000000 3.776738 2.953932 4.535951 4.801763 4.664930 2.284525 1.532678 2.515449 0.000000 3.068156 3.422987 2.408276 2.488172 4.426811 4.480108 1.594049 2.607231 2.484374 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3.591137 3.696921 3.917412 2.461017 4.576260 0.000000 5.673960 5.530172 6.049140 5.360017 4.360363 3.616973 3.337005 3.279563 2.659721 3.642854 3.755891 1.422768 4.832005 3.730247 3.701872 4.397254 2.457102 4.326323 0.000000 2.903627 4.000598 1.401597 1.252459 4.641638 5.945380 2.677288 3.303610 3.908600 1.518493 4.718893 4.710448 3.033205 3.285683 4.858133 5.367763 5.901469 5.747169 4.955523 0.000000 5.467435 6.415156 7.785659 6.679556 2.551928 7.092038 5.094824 3.684672 5.551282 6.277128 2.501558 5.644226 5.588729 3.671091 6.504764 1.411901 6.653057 2.884536 5.395734 6.762030 0.000000 7.450457 6.399049 7.787299 7.763302 6.975784 2.547356 5.103176 5.541427 3.691760 5.541698 5.699542 2.505670 6.242229 6.386734 3.668973 6.627277 1.412054 5.576228 2.881207 7.044539 7.353826 0.000000 5.240728 5.295414 7.806847 7.393475 4.172586 5.671853 4.714053 3.859272 4.701266 6.235570 2.436717 4.992976 4.911960 4.654193 5.170400 2.794084 5.595002 1.407835 5.313825 7.045943 2.468902 6.400523 0.000000 7.077521 6.809383 7.334143 6.593968 5.424369 4.169369 4.725382 4.636771 3.869693 4.942947 4.930857 2.441214 6.196950 4.978810 4.657010 5.417048 2.791054 5.348210 1.407519 6.245178 6.215396 2.465581 6.135490 0.000000 5.832578 6.349510 8.376684 7.595881 3.764670 6.828051 5.441637 4.260772 5.638853 6.830997 2.836354 5.781202 5.763209 4.646253 6.331175 2.410061 6.546126 2.470440 5.778992 7.480227 1.409346 7.235131 1.426625 6.528469 0.000000 7.853881 7.180030 8.107772 7.689085 6.642817 3.761991 5.453857 5.604397 4.272294 5.752960 5.783315 2.844016 6.795642 6.174132 4.648282 6.445627 2.410708 5.896772 2.470697 7.172511 7.142982 1.408653 6.632403 1.426147 7.213905 0.000000 3.977433 4.390951 3.262545 2.677454 4.251781 4.606957 2.184177 2.767891 2.727074 1.102750 4.132596 2.941326 3.466859 2.928089 3.898608 4.851238 4.176932 5.117755 2.955313 2.133677 6.228908 5.132422 6.416838 4.159546 6.887535 5.102988 0.000000 3.595581 3.328418 2.440748 3.273227 5.481124 4.119061 2.182983 3.510061 2.570190 1.101595 4.789786 3.375203 2.804611 4.125941 3.186860 5.832333 4.232642 5.449720 4.044568 2.131603 7.180763 5.404515 6.850665 5.228529 7.600768 5.807840 1.790504 0.000000 3.656632 5.212767 4.085506 2.250142 2.172539 6.443423 3.052108 2.247650 4.225383 2.892525 3.358005 4.511770 3.971676 1.088071 5.568301 3.312205 5.949175 4.747017 4.122390 2.757496 4.651322 6.865178 5.740072 5.327016 5.703374 6.581759 2.660875 3.988107 0.000000 4.259232 2.231348 5.096806 6.202313 6.510456 2.174652 3.059216 4.276573 2.243779 3.907780 4.626527 3.356705 2.884170 5.595719 1.085536 6.059139 3.311580 4.277216 4.749668 5.073674 7.000384 4.649692 5.499161 5.741401 6.741149 5.704837 4.539802 3.480484 6.107501 0.000000 5.040935 6.648371 6.438629 4.662245 1.017239 7.658992 4.702748 3.254308 5.625250 5.177446 3.267806 5.680772 5.477428 2.149907 6.928464 2.156961 7.034501 4.548019 5.061417 5.211594 2.916437 7.762613 4.931593 6.003421 4.279623 7.294619 4.911966 6.261618 2.546576 7.511856 0.000000 6.550705 4.750901 7.090957 7.866195 7.676254 1.017273 4.714233 5.668958 3.259310 5.390596 5.820682 3.268603 5.163719 6.903487 2.149345 7.136867 2.155387 5.316878 4.545083 6.825207 7.910178 2.909026 6.290274 4.925603 7.519501 4.273159 5.561168 4.916946 7.449942 2.551494 8.639140 0.000000 4.023190 3.381274 6.288776 6.386431 4.473126 3.786188 3.136250 2.992131 2.863960 4.716042 2.190419 3.542216 3.226837 4.263857 3.079137 3.461871 4.047660 1.094838 4.369233 5.721899 3.979225 5.158588 2.178862 5.391147 3.462906 5.729939 5.084131 5.086287 5.229279 3.321727 5.452840 4.421262 0.000000 5.277561 5.584126 5.669716 4.619226 3.468791 4.474681 3.153296 2.749419 3.004734 3.346703 3.378892 2.191236 4.682518 2.842543 4.273786 3.771804 3.458661 4.274435 1.094079 4.431963 4.874983 3.974863 5.249957 2.175058 5.504487 3.460204 2.563058 4.010595 3.158220 5.236818 4.088707 5.452888 4.531382 0.000000 6.269298 7.413146 8.490095 7.164144 2.896424 8.108628 5.999929 4.521677 6.528628 7.053208 3.498190 6.537091 6.525777 4.217405 7.544893 2.195206 7.581652 3.980435 6.117859 7.412641 1.095904 8.195224 3.466046 6.840890 2.185722 7.845135 6.926406 8.016182 5.067697 8.065027 2.873551 8.942017 5.075097 5.497474 0.000000 8.290621 7.017704 8.612275 8.754501 8.017593 2.887905 6.006018 6.530521 4.525633 6.458813 6.619261 3.500756 7.018808 7.440829 4.210493 7.589891 2.194230 6.335204 3.977129 7.971012 8.239986 1.095928 7.080243 3.463579 7.991963 2.185344 6.116568 6.202757 7.934368 5.061768 8.819068 2.860518 5.814458 5.070724 9.098925 0.000000 5.943072 5.668019 8.554467 8.336473 5.267271 5.833468 5.450059 4.793831 5.245996 7.016565 3.431736 5.546267 5.508858 5.696375 5.451558 3.889610 5.904259 2.169605 6.009518 7.894024 3.450136 6.652010 1.095731 6.728242 2.180941 7.024495 7.250025 7.519247 6.777339 5.677558 6.022815 6.295657 2.505784 6.095617 4.357419 7.187436 0.000000 7.722265 7.697172 7.908911 6.883900 5.526171 5.264010 5.459867 5.162477 4.803188 5.562212 5.442332 3.434741 6.976296 5.231441 5.699186 5.663827 3.886604 5.996697 2.168218 6.721006 6.387581 3.447651 6.667632 1.095726 6.846162 2.180749 4.656701 5.957025 5.487903 6.778535 5.935624 6.016769 6.195091 2.498978 6.855401 4.356339 7.324418 0.000000 6.838485 7.321167 9.448924 8.646788 4.696736 7.703405 6.528723 5.354865 6.670035 7.926498 3.931976 6.755168 6.799759 5.683226 7.286564 3.409215 7.422244 3.453263 6.719443 8.562933 2.169874 8.012144 2.184784 7.348025 1.095839 7.966198 7.969038 8.688739 6.720827 7.671243 5.073530 8.328909 4.355035 6.476489 2.513214 8.703176 2.498310 7.608030 0.000000 8.939611 8.264061 9.133688 8.646346 7.504789 4.693375 6.540845 6.634185 5.366214 6.788544 6.755448 3.939534 7.891056 7.122459 5.684430 7.313437 3.410182 6.840058 3.453795 8.181174 7.909352 2.170223 7.457145 2.185246 7.963873 1.095733 6.080225 6.829547 7.502872 6.721680 8.083593 5.065686 6.707320 4.351953 8.537809 2.514461 7.798976 2.499653 8.633178 0.000000 0.995381 2.359507 3.387271 4.236333 5.116524 6.305336 3.295445 3.698638 4.506078 3.898574 4.250264 5.855209 1.956922 4.330546 4.916390 5.095365 6.807065 4.642669 6.590196 3.617730 6.103428 8.185599 5.702159 7.985897 6.347986 8.689175 4.878000 4.255945 4.596776 4.548332 5.861797 6.990755 4.487967 6.246616 6.900027 8.962500 6.289587 8.669328 7.290508 9.781146 0.000000 3.458527 4.573953 0.995941 2.381459 6.207125 7.323359 4.251930 4.974499 5.474239 3.274807 6.267887 6.475342 3.937024 4.968330 6.128237 6.910784 7.531360 7.173337 6.874073 1.966290 8.239979 8.740665 8.442431 8.158288 8.912890 9.001577 4.022915 3.408698 4.407344 6.034417 6.692489 8.081596 7.058609 6.395572 8.863139 9.584861 9.222784 8.661752 9.965159 10.015883 3.687651 0.000000 C20H16N2O4 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 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:23,24,25,26,18,19,21,22,10,14,15,11,12,8,9,16,17,20,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42OO1OO1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s5s8;s6s9;s5s11;s6s12;s11;s12;s3s4s10;s16;s17;s18;s19;s21s23;s22s24;s10;s10;s14;s15;s5;s6;s18;s19;s21;s22;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2330112 0.2081733 0.1551430 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= 17766 NPrTT= 92400 LenC2= 15727 LenP2D= 50015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 283 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1180.20537948466 -1180.13573618498 0.069643299675 -1180.49777217796 -0.362035992973 -1180.36558461675 0.132187561204 -1180.62318079777 -0.257596181021 -1180.66200118787 -0.038820390102 -1180.66473736689 -0.002736179020 -1180.66506080484 -0.000323437946 -1180.66512682964 -0.000066024804 -1180.66497672878 0.000150100868 -1180.66497032559 0.000006403186 -1180.66497805634 -0.000007730753 -1180.66497807693 -0.000000020583 -1180.66497815722 -0.000000080291 -1180.66497816112 -0.000000003899 -1180.66497816161 -0.000000000498 -1180.66497816162 -0.000000000006 -1180.66497816164 -0.000000000020 -1180.66497816 18 1.175057995935e+03 -7.387394967400e+03 2.715978703472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589249. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 5.81D+02 9.63D+00. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.22D+02 1.68D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 7.54D-01 6.10D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 3.50D-04 1.20D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 105 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.27D-07 2.49D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 20 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.13D-11 2.78D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 3.73D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 632 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.452 -5.827 223.605 -11.029 -16.229 231.382 432.196 -10.578 394.448 -68.346 -77.299 564.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6255.600S 2018-03-13T00:45:58.000+01:00 -18.81555 -18.81213 -18.77246 -18.77208 -14.04113 -14.03881 -10.04534 -10.04217 -9.96183 -9.93457 -9.93178 -9.92745 -9.92709 -9.92379 -9.90434 -9.90258 -9.90146 -9.90045 -9.89988 -9.89719 -9.89716 -9.89461 -9.89432 -9.89221 -9.89175 -9.88953 -1.02428 -1.02038 -0.94103 -0.94014 -0.89595 -0.89298 -0.77551 -0.75702 -0.75424 -0.70691 -0.70160 -0.66385 -0.66179 -0.65869 -0.64726 -0.63533 -0.58588 -0.56105 -0.55938 -0.55422 -0.53281 -0.52880 -0.52446 -0.49706 -0.48330 -0.47677 -0.45306 -0.44404 -0.43542 -0.43154 -0.42692 -0.41955 -0.41333 -0.41126 -0.40744 -0.38381 -0.38129 -0.37994 -0.37823 -0.37534 -0.37031 -0.36629 -0.36486 -0.36011 -0.35264 -0.34612 -0.33636 -0.33294 -0.32571 -0.30973 -0.30528 -0.29484 -0.29208 -0.28883 -0.28709 -0.28151 -0.27633 -0.25114 -0.24228 -0.23620 -0.22857 -0.19771 -0.19462 -0.17930 -0.17433 -0.07025 -0.05112 -0.04058 -0.03813 -0.00749 -0.00384 0.01995 0.02452 0.03347 0.04436 0.05392 0.05525 0.09738 0.10417 0.10976 0.11654 0.12125 0.12421 0.12623 0.12736 0.13279 0.13553 0.13844 0.14105 0.14973 0.15565 0.16175 0.16217 0.16832 0.17139 0.18428 0.18726 0.19412 0.19705 0.20765 0.21544 0.22560 0.22759 0.23180 0.23554 0.23632 0.24354 0.24614 0.25669 0.26436 0.27258 0.28098 0.28158 0.29158 0.29506 0.29843 0.30437 0.31076 0.31978 0.32720 0.33053 0.34258 0.34433 0.34675 0.35363 0.35582 0.35710 0.36026 0.36708 0.36933 0.37592 0.38024 0.38073 0.38905 0.39017 0.39537 0.40423 0.40845 0.41079 0.41871 0.42193 0.42795 0.42842 0.43289 0.44143 0.44458 0.45128 0.46366 0.46526 0.47209 0.48260 0.48913 0.49053 0.49671 0.50863 0.51661 0.53085 0.53860 0.55103 0.55538 0.55994 0.57008 0.57587 0.58039 0.58696 0.59393 0.59707 0.61430 0.61750 0.61844 0.62403 0.63743 0.64454 0.65509 0.66443 0.67224 0.68186 0.68398 0.69232 0.71316 0.71949 0.72380 0.73879 0.75737 0.76727 0.79344 0.80505 0.81578 0.82341 0.83003 0.83856 0.84114 0.84304 0.85215 0.88463 0.89110 0.90506 0.91487 0.92211 0.93457 0.95129 0.95800 0.96737 0.97124 0.97997 0.98678 0.99558 1.00791 1.01743 1.02620 1.04612 1.05655 1.08127 1.09314 1.10418 1.10836 1.13859 1.15053 1.15294 1.17656 1.20709 1.22255 1.24176 1.25265 1.27426 1.30803 1.31332 1.34041 1.35386 1.36576 1.40064 1.43339 1.47108 1.48815 1.50788 1.52917 1.62464 1.65049 1.70266 1.81797 22.28734 22.39732 22.43241 22.47465 22.53022 22.54555 22.58516 22.58983 22.59351 22.60887 22.64270 22.66731 22.67924 22.69382 22.70450 22.73806 22.76587 22.78387 22.80765 22.82526 31.50729 31.51209 41.45396 41.47995 41.52760 41.56917 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 38 39 40 41 42 O O O O N N C C C 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 H H -0.408996 -0.240709 -0.413525 -0.242613 -0.417575 -0.405847 -0.045696 0.438806 0.400652 -0.555016 0.077079 0.091098 0.146583 -0.465965 -0.455026 0.198814 0.196932 -0.377019 -0.370226 0.209220 -0.357097 -0.359765 -0.277734 -0.285421 -0.218442 -0.219025 0.260372 0.273806 0.318986 0.315387 0.303692 0.304919 0.245024 0.247972 0.226535 0.227230 0.218463 0.218898 0.219593 0.220835 0.377723 0.377077 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.031274 -0.240709 -0.036448 -0.242613 -0.113882 -0.100928 -0.045696 0.438806 0.400652 -0.020839 0.077079 0.091098 0.146583 -0.146979 -0.139639 0.198814 0.196932 -0.131994 -0.122254 0.209220 -0.130561 -0.132535 -0.059270 -0.066524 0.001151 0.001811 0.00000 1.10093961e-01 -1.82864836e-01 4.01199432e-02 2.44452080e+02 -5.82708658e+00 2.23605018e+02 -1.10290660e+01 -1.62293203e+01 2.31381622e+02 -5.2055 -2.3433 -0.0003 0.0005 0.0008 5.8351 9.2369 27.3495 36.5461 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9571 27.3474 36.4946 49.9046 67.2155 71.0968 92.1102 120.0104 137.3728 147.1994 171.9977 180.4141 197.7689 221.4785 227.0015 237.5349 271.8026 332.1767 359.6104 374.5041 406.3659 411.9403 423.9918 427.5477 456.5666 473.0898 521.4355 523.4675 536.6892 547.1556 557.0513 575.6204 577.2525 584.3865 589.2977 601.9012 623.2134 637.2777 643.8186 656.8690 692.1499 746.6644 748.3348 751.7996 754.9800 760.3982 765.6560 771.9554 810.5092 828.9983 847.6603 851.5756 854.8606 856.5952 868.0403 870.7129 897.2832 932.3328 935.9105 943.8650 971.7591 975.2207 996.8417 1012.9499 1016.4371 1037.3623 1061.0434 1091.7497 1097.0465 1107.8253 1111.1183 1137.6792 1144.9436 1166.8612 1168.6464 1213.9625 1232.2308 1246.8245 1250.1433 1257.9807 1273.2587 1287.9164 1301.3979 1308.3396 1330.6394 1334.2338 1338.8876 1383.3214 1385.1666 1418.6984 1420.1127 1448.7193 1458.7081 1459.3955 1482.0647 1482.5753 1537.8371 1553.7031 1582.3843 1586.0270 1630.9203 1632.2853 1642.2844 1654.1173 3036.8276 3109.7834 3123.1817 3123.7937 3133.6610 3134.8218 3148.8365 3152.1625 3163.1603 3165.7778 3220.2912 3258.1602 3510.9147 3516.8770 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