Gaussian 09 GINC-KIMIK2029 CBGUSER 000260846 EM64L-G09RevD.01 16-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 272.1780999999998 0 1 AuxInfo=1/0/N:9,10,11,13,14,17,18,12,15,16,19,20,21,8,5,6,7,3,4,2,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,17.2,20.1/rA:43OO1NNNNN2NCCCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s4;s3;s3;s4s5;s12;s1s13;s1s14;s5s6s16;s2s7s16;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s5;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31329.inp" -scrdir="/scratch/" chk=000260846.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 000260846 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 16 16 14 14 14 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 17 18 20 10 13 14 11 12 15 15 19 40 19 21 41 20 21 21 42 43 10 11 22 23 24 25 26 27 16 28 29 17 30 31 18 32 33 34 35 19 20 36 37 38 39 1.4429 1.4415 1.2094 1.5014 1.5006 1.5018 1.4995 1.5029 1.5014 1.4977 1.4379 1.0302 1.4177 1.4314 1.0201 1.4392 1.3152 1.4175 1.023 1.0131 1.5373 1.5374 1.1092 1.1076 1.1121 1.1129 1.1136 1.1118 1.5015 1.118 1.1153 1.5364 1.1112 1.1117 1.5374 1.1103 1.1112 1.1173 1.1145 1.3638 1.4789 1.104 1.1041 1.1043 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 A80 A81 A82 A83 17 10 10 13 11 11 12 15 15 19 19 19 21 20 21 21 42 10 10 10 11 11 22 3 3 3 9 9 24 4 4 4 9 9 26 4 4 4 16 16 28 3 3 3 17 17 30 3 3 3 18 18 32 4 4 4 5 5 34 12 12 19 1 1 1 13 13 36 1 1 1 14 14 38 5 5 6 2 2 7 6 6 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 18 13 14 14 12 15 15 19 40 40 21 41 41 21 42 43 43 11 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 5 34 35 34 35 35 19 20 20 13 36 37 36 37 37 14 38 39 38 39 39 6 16 16 7 16 16 7 8 8 112.2511 111.3131 110.2479 109.5619 111.692 111.2999 111.0215 111.3172 111.5611 112.0089 116.7183 119.5502 121.6761 121.87 113.4832 116.4906 111.5769 111.4399 109.3231 110.3022 109.7496 110.2306 105.6276 110.8618 112.9527 107.954 109.265 109.2348 106.4156 109.4056 113.194 108.6671 109.7851 109.3028 106.3869 112.1091 106.5952 113.2863 108.798 109.0625 106.7383 108.7561 112.9201 108.3785 109.7836 109.7455 107.2113 108.565 108.4714 112.9836 109.6897 109.6698 107.4202 109.5248 113.651 109.3812 107.4815 108.3073 108.3517 121.2433 117.4224 121.3266 110.6095 102.3876 108.9418 112.2619 111.8263 110.3849 110.594 108.9863 102.4421 111.723 112.2398 110.4433 114.8375 123.9242 121.1638 119.7758 125.1189 115.0942 123.5877 115.0234 121.3386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 18 18 18 17 17 17 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 19 19 19 40 40 40 15 15 40 40 21 21 41 41 19 19 41 41 21 21 20 20 42 42 43 43 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 4 4 28 28 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 12 12 20 20 12 12 19 19 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 18 18 18 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 20 20 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 13 36 37 14 38 39 9 24 25 9 24 25 17 30 31 17 30 31 18 32 33 18 32 33 9 26 27 9 26 27 16 28 29 16 28 29 5 34 35 5 34 35 4 34 35 4 34 35 6 16 6 16 5 16 5 16 7 8 7 8 2 16 6 8 6 7 6 7 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 19 20 19 20 19 20 1 36 37 1 36 37 1 36 37 1 38 39 1 38 39 1 38 39 5 6 5 6 2 7 2 7 -58.3101 -178.1111 64.9896 58.5183 -64.6716 178.3167 -71.141 51.8727 169.2494 167.0564 -69.93 47.4467 178.7093 -59.1721 59.4484 -59.0905 63.028 -178.3514 -177.978 -58.8401 60.1419 59.1877 178.3257 -62.6923 -72.3358 50.4415 168.3933 162.9523 -74.2705 43.6813 -164.8984 76.1551 -40.9378 -40.0313 -158.9778 83.9293 -170.3488 69.436 -51.7911 64.5634 -55.6518 -176.8789 -50.7215 73.1913 -169.9434 75.2042 -160.883 -44.0177 -161.5928 15.2918 72.7297 -110.3857 172.7199 -4.2591 8.7426 -168.2365 4.092 -173.356 167.7037 -9.7443 -177.6648 3.4839 -3.9016 173.3909 -178.1556 4.3335 -46.51 135.979 -58.3956 176.4849 60.4438 -179.8891 54.9915 -61.0497 64.3831 -60.7364 -176.7775 -171.3416 63.8745 -52.464 -50.0964 -174.8803 68.7812 65.8386 -58.9453 -175.2838 4.3355 -174.6708 121.9762 -57.0301 -121.9518 59.0419 57.866 171.544 -63.7482 -66.1365 47.5414 172.2493 176.2688 -70.0532 54.6546 -58.1959 63.3933 -171.9184 -176.5659 -54.9766 69.7116 65.6858 -172.7249 -48.0367 8.68 -174.6242 -172.3525 4.3433 -3.5087 175.2723 177.4858 -3.7332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 11978 LenP2D= 37544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.32D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00282 0.00295 0.00385 0.00507 0.00516 0.00615 0.00741 0.00770 0.01146 0.01198 0.01302 0.01338 0.01445 0.01620 0.01658 0.01987 0.02017 0.02092 0.02260 0.02361 0.03094 0.03594 0.03997 0.04209 0.04237 0.04337 0.04796 0.04992 0.05049 0.05060 0.05378 0.05436 0.05468 0.05764 0.05806 0.06207 0.06350 0.06665 0.06718 0.08280 0.08615 0.08871 0.08902 0.09009 0.09179 0.09260 0.09539 0.09735 0.09770 0.10561 0.10830 0.11627 0.11900 0.12238 0.12402 0.12814 0.12981 0.13309 0.15350 0.15380 0.15658 0.15789 0.15927 0.16178 0.18127 0.18846 0.20558 0.21355 0.21718 0.22035 0.23266 0.23950 0.24543 0.24614 0.24925 0.25097 0.25502 0.27576 0.28756 0.28853 0.29334 0.29809 0.30551 0.31106 0.31366 0.31747 0.31783 0.31864 0.31976 0.32128 0.32188 0.32275 0.32312 0.32397 0.32403 0.32427 0.32465 0.32532 0.32635 0.32712 0.32849 0.33177 0.33220 0.33242 0.33266 0.33464 0.33754 0.34674 0.37620 0.37835 0.38244 0.39523 0.40803 0.41872 0.42651 0.43241 0.43909 0.44392 0.45922 0.50302 0.60296 0.86758 RFO step: Lambda=-2.61992527D-07. 1 2 3 0.00105054 0.00000131 0.00000000 0.00000161 0.00000100 0.00000100 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 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D118 2.78285 2.78156 2.40155 2.80815 2.80966 2.80958 2.80886 2.81676 2.80677 2.79026 2.66124 1.94026 2.65789 2.65469 1.93180 2.70004 2.50048 2.61900 1.92316 1.92143 2.91526 2.91325 2.09210 2.09047 2.11902 2.09455 2.11183 2.09454 2.86034 2.08645 2.11727 2.90541 2.11629 2.08860 2.90406 2.09197 2.11698 2.11082 2.08409 2.60478 2.79217 2.08324 2.10096 2.10093 2.08385 1.90947 1.97436 1.94790 1.91784 1.97011 1.95734 1.91981 1.97070 2.00236 2.01950 2.07045 2.06201 2.11856 2.09471 2.02039 2.14537 2.08643 1.96366 1.89140 1.92299 1.89534 1.92875 1.85804 1.98604 1.94270 1.86815 1.90061 1.89856 1.86314 1.96170 1.95566 1.88144 1.90622 1.89277 1.86221 1.94447 1.91236 1.95103 1.89145 1.90869 1.85273 1.92131 1.93973 1.91243 1.90673 1.89964 1.88320 1.92250 1.90076 1.94602 1.91004 1.90074 1.88315 1.93926 1.95494 1.90644 1.87050 1.90022 1.89105 2.10867 2.07885 2.09491 1.94535 1.84167 1.91334 1.93904 1.90963 1.91378 1.93924 1.91406 1.84232 1.91059 1.94163 1.91501 2.03479 2.15098 2.09541 2.11499 2.12368 2.04376 2.16345 2.02749 2.09209 -1.00852 -3.11519 1.10838 1.01196 -1.10263 3.11877 -1.17444 0.98097 3.01079 2.93521 -1.19257 0.83726 3.09758 -1.07069 1.00900 -0.99581 1.11911 -3.08439 -3.07489 -0.98007 1.09595 1.00346 3.09827 -1.10889 -1.13197 1.02245 3.06630 2.97086 -1.15790 0.88595 -2.96304 1.22726 -0.82160 -0.76241 -2.85530 1.37902 -2.94067 1.25110 -0.84402 1.13469 -0.95673 -3.05185 -0.82523 1.31574 -2.92556 1.53954 -2.60268 -0.56079 -2.88875 0.18459 1.03766 -2.17218 3.09580 0.02015 0.22002 -2.85563 -0.04392 3.11685 2.82290 -0.29951 -3.11267 0.07017 -0.00417 3.11757 3.11073 -0.01252 -0.29753 2.86241 -0.97780 3.12726 1.10293 -3.07371 1.03135 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0.00000 -0.00010 0.00002 -0.00012 -0.00003 0.00023 0.00010 -0.00014 -0.00039 -0.00056 -0.00042 0.00022 0.00027 0.00049 -0.00015 0.00019 0.00060 0.00040 0.00001 -0.00008 0.00004 0.00012 -0.00003 -0.00006 0.00010 -0.00003 0.00000 -0.00006 0.00005 -0.00006 -0.00001 0.00019 -0.00017 -0.00009 -0.00005 0.00013 0.00002 0.00008 0.00007 -0.00011 -0.00005 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00010 0.00009 -0.00005 -0.00008 0.00000 -0.00007 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00012 -0.00003 -0.00009 0.00006 -0.00002 0.00000 -0.00006 0.00008 -0.00006 0.00001 0.00004 0.00000 0.00005 -0.00006 -0.00005 0.00005 -0.00001 -0.00006 -0.00007 -0.00014 0.00021 -0.00008 0.00039 -0.00028 0.00000 0.00006 0.00014 -0.00003 -0.00013 -0.00009 0.00002 -0.00001 -0.00010 0.00014 0.00011 0.00001 0.00028 0.00030 0.00023 0.00012 0.00014 0.00007 -0.00016 -0.00014 -0.00020 -0.00008 -0.00006 -0.00012 -0.00012 -0.00010 0.00006 -0.00019 -0.00017 -0.00001 0.00007 0.00014 0.00007 0.00026 0.00033 0.00026 0.00068 0.00070 0.00069 0.00041 0.00044 0.00042 -0.00076 -0.00077 -0.00077 -0.00242 -0.00244 -0.00243 0.00095 0.00060 0.00270 0.00235 -0.00004 0.00030 -0.00409 -0.00375 0.00023 -0.00144 0.00438 0.00270 -0.00013 -0.00008 -0.00033 0.00142 0.00027 -0.00133 0.00536 0.00375 -0.00068 -0.00066 -0.00058 -0.00078 -0.00076 -0.00068 -0.00068 -0.00067 -0.00059 -0.00039 -0.00056 -0.00064 -0.00040 -0.00057 -0.00066 -0.00042 -0.00059 -0.00068 -0.00033 -0.00008 -0.00029 -0.00004 -0.00040 -0.00015 0.00000 -0.00003 -0.00009 -0.00001 -0.00004 -0.00010 0.00005 0.00002 -0.00004 -0.00002 0.00008 0.00001 -0.00014 -0.00004 -0.00011 -0.00001 0.00009 0.00002 -0.00008 -0.00045 -0.00033 -0.00069 0.00040 0.00034 0.00063 0.00058 2.78293 2.78161 2.40189 2.80811 2.80965 2.80952 2.80888 2.81678 2.80693 2.79033 2.66163 1.94038 2.65770 2.65443 1.93174 2.69987 2.50073 2.61883 1.92311 1.92137 2.91520 2.91319 2.09212 2.09047 2.11901 2.09459 2.11176 2.09459 2.86031 2.08646 2.11725 2.90546 2.11625 2.08864 2.90408 2.09201 2.11698 2.11075 2.08410 2.60477 2.79211 2.08323 2.10098 2.10094 2.08384 1.90937 1.97438 1.94778 1.91781 1.97034 1.95744 1.91967 1.97031 2.00180 2.01908 2.07067 2.06228 2.11905 2.09456 2.02058 2.14596 2.08683 1.96366 1.89132 1.92303 1.89546 1.92872 1.85798 1.98614 1.94267 1.86815 1.90055 1.89861 1.86308 1.96169 1.95585 1.88127 1.90613 1.89272 1.86235 1.94449 1.91244 1.95110 1.89134 1.90864 1.85271 1.92135 1.93971 1.91244 1.90673 1.89966 1.88315 1.92261 1.90085 1.94597 1.90996 1.90074 1.88308 1.93928 1.95493 1.90644 1.87047 1.90022 1.89106 2.10879 2.07882 2.09481 1.94541 1.84164 1.91333 1.93897 1.90972 1.91373 1.93925 1.91411 1.84232 1.91064 1.94157 1.91495 2.03484 2.15097 2.09535 2.11492 2.12353 2.04397 2.16337 2.02788 2.09181 -1.00852 -3.11514 1.10852 1.01193 -1.10277 3.11868 -1.17442 0.98096 3.01069 2.93535 -1.19246 0.83727 3.09786 -1.07039 1.00923 -0.99569 1.11925 -3.08432 -3.07505 -0.98022 1.09575 1.00338 3.09821 -1.10901 -1.13209 1.02235 3.06637 2.97067 -1.15807 0.88595 -2.96297 1.22740 -0.82153 -0.76215 -2.85497 1.37929 -2.93999 1.25180 -0.84333 1.13510 -0.95629 -3.05142 -0.82598 1.31497 -2.92633 1.53712 -2.60512 -0.56323 -2.88780 0.18519 1.04036 -2.16983 3.09576 0.02045 0.21593 -2.85938 -0.04369 3.11541 2.82728 -0.29681 -3.11280 0.07009 -0.00450 3.11898 3.11100 -0.01385 -0.29217 2.86616 -0.97847 3.12660 1.10236 -3.07449 1.03059 -0.99366 1.18230 -0.99581 -3.02005 -2.94006 1.16115 -0.86203 -0.84644 -3.02841 1.23160 1.18551 -0.99646 -3.01964 0.14707 -2.95257 2.25231 -0.84733 -2.01855 1.16500 1.01007 3.05865 -1.10908 -1.12449 0.92409 3.03955 3.10644 -1.12816 0.98730 -1.02154 1.09519 -3.06869 -3.11086 -0.99413 1.12517 1.11769 -3.04877 -0.92947 0.15937 -3.05310 -3.02456 0.04615 -0.09117 3.00890 3.09204 -0.09108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000023 0.006538 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.871739e-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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 17 18 20 10 13 14 11 12 15 15 19 40 19 21 41 20 21 21 42 43 10 11 22 23 24 25 26 27 16 28 29 17 30 31 18 32 33 34 35 19 20 36 37 38 39 1.4726 1.4719 1.2708 1.486 1.4868 1.4868 1.4864 1.4906 1.4853 1.4765 1.4083 1.0267 1.4065 1.4048 1.0223 1.4288 1.3232 1.3859 1.0177 1.0168 1.5427 1.5416 1.1071 1.1062 1.1213 1.1084 1.1175 1.1084 1.5136 1.1041 1.1204 1.5375 1.1199 1.1052 1.5368 1.107 1.1203 1.117 1.1029 1.3784 1.4776 1.1024 1.1118 1.1118 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A75 A76 A77 A78 A79 A80 A81 A82 A83 17 10 10 13 11 11 12 15 15 19 19 19 21 20 21 21 42 10 10 10 11 11 22 3 3 3 9 9 24 4 4 4 9 9 26 4 4 4 16 16 28 3 3 3 17 17 30 3 3 3 18 18 32 4 4 4 5 5 34 12 12 19 1 1 1 13 13 36 1 1 1 14 14 38 5 5 6 2 2 7 6 6 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 18 13 14 14 12 15 15 19 40 40 21 41 41 21 42 43 43 11 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 5 34 35 34 35 35 19 20 20 13 36 37 36 37 37 14 38 39 38 39 39 6 16 16 7 16 16 7 8 8 109.4046 113.1226 111.6067 109.8842 112.8791 112.1475 109.9972 112.9127 114.727 115.7086 118.6281 118.1445 121.3846 120.018 115.7599 122.9205 119.5439 112.5093 108.3694 110.1791 108.5952 110.5091 106.458 113.7917 111.3083 107.0373 108.8968 108.7792 106.7503 112.3971 112.0509 107.7986 109.2184 108.4476 106.6969 111.41 109.57 111.7857 108.3721 109.3598 106.1534 110.083 111.1381 109.5744 109.2475 108.8413 107.8994 110.1514 108.9056 111.4986 109.4371 108.9045 107.8964 111.1112 112.0098 109.2309 107.1715 108.8745 108.3489 120.8181 119.1094 120.0292 111.4604 105.5197 109.6262 111.0986 109.4139 109.6518 111.1101 109.6676 105.557 109.4687 111.2472 109.7219 116.5846 123.2421 120.0579 121.1798 121.6777 117.0988 123.9565 116.1664 119.868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 18 17 17 17 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 19 19 19 40 40 40 15 15 40 40 21 21 41 41 19 19 41 41 21 21 20 20 42 42 43 43 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 4 4 28 28 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 12 12 20 20 12 12 19 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 17 17 17 18 18 18 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 20 20 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 13 36 37 14 38 39 9 24 25 9 24 25 17 30 31 17 30 31 18 32 33 18 32 33 9 26 27 9 26 27 16 28 29 16 28 29 5 34 35 5 34 35 4 34 35 4 34 35 6 16 6 16 5 16 5 16 7 8 7 8 2 16 6 8 6 7 6 7 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 19 20 19 20 19 20 1 36 37 1 36 37 1 36 37 1 38 39 1 38 39 1 38 39 5 6 5 6 2 7 2 -57.7841 -178.4873 63.5055 57.9811 -63.1762 178.6926 -67.2906 56.2055 172.5058 168.175 -68.3289 47.9714 177.478 -61.3459 57.8114 -57.0558 64.1203 -176.7224 -176.1781 -56.154 62.7934 57.494 177.518 -63.5346 -64.8571 58.5823 175.6863 170.218 -66.3426 50.7614 -169.7694 70.317 -47.0741 -43.6831 -163.5967 79.0122 -168.4878 71.6827 -48.3588 65.0129 -54.8165 -174.858 -47.2821 75.3863 -167.6223 88.2092 -149.1225 -32.1311 -165.5134 10.5763 59.4535 -124.4569 177.3764 1.1548 12.6061 -163.6154 -2.5166 178.5824 161.7401 -17.1609 -178.3426 4.0205 -0.2391 178.6235 178.2316 -0.7172 -17.0473 164.0039 -56.0235 179.1789 63.1935 -176.1107 59.0918 -56.8936 67.7801 -57.0174 -173.0029 -168.4311 66.5611 -49.3536 -48.4746 -173.4824 70.603 67.9486 -57.0592 -172.9738 8.445 -169.1651 129.0643 -48.5458 -115.632 66.7579 57.8723 175.249 -63.5408 -64.4279 52.9487 174.159 177.9833 -64.6401 56.5702 -58.5288 62.7451 -175.8237 -178.231 -56.9571 64.4741 64.0394 -174.6866 -53.2554 9.136 -174.9045 -173.2758 2.6837 -5.2464 172.3778 177.1243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.1780999999998 AuxInfo=1/0/N:9,10,11,13,14,17,18,12,15,16,19,20,21,8,5,6,7,3,4,2,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,17.2,20.1/rA:43OO1NNNNN2NCCCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s4;s3;s3;s4s5;s12;s1s13;s1s14;s5s6s16;s2s7s16;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s5;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.534147 0.000000 2.861115 7.013005 0.000000 6.898078 4.366363 4.399488 0.000000 9.133190 4.852273 6.741544 2.449613 0.000000 10.658581 4.076777 8.473831 4.193471 2.406176 0.000000 10.404100 2.294050 8.593633 4.947262 4.233171 2.421145 0.000000 12.459279 4.673503 10.501453 6.416517 4.798660 2.403145 2.382985 0.000000 5.239515 5.538307 2.502239 2.478664 4.883641 6.519081 6.806198 8.599461 0.000000 4.264316 6.883607 1.501373 3.846553 6.207791 7.992428 8.285912 10.101250 1.537280 0.000000 5.567968 5.278603 2.974748 1.499491 3.783965 5.660384 6.252475 7.854868 1.537352 2.540552 0.000000 6.998052 2.887531 4.842618 1.502860 2.952399 3.806979 3.830128 5.684598 3.067064 4.502354 2.484542 0.000000 2.450089 6.531589 1.500577 4.928983 7.313305 8.706884 8.401816 10.509341 3.074017 2.478622 3.741665 4.918578 0.000000 2.449567 8.499028 1.501810 5.734275 7.988394 9.856143 10.072456 11.936291 3.819895 2.463784 4.250343 6.306619 2.452810 0.000000 7.743532 4.995244 5.377624 1.501427 1.497732 3.695067 5.026665 6.028589 3.803860 4.976378 2.477576 2.476231 6.061707 6.569521 0.000000 8.407156 2.389100 6.329185 2.492310 2.473104 2.422992 2.462462 4.183570 4.493695 5.965613 3.807216 1.501481 6.379899 7.780715 2.776308 0.000000 1.442873 7.125022 2.468758 5.902926 8.135463 9.468202 9.052329 11.165797 4.422091 3.820251 4.729825 5.785922 1.536373 2.870730 6.831114 7.158260 0.000000 1.441505 8.921874 2.467597 6.571994 8.730042 10.507674 10.584096 12.484877 4.955793 3.809929 5.129406 6.975166 2.868918 1.537351 7.271570 8.400078 2.394786 0.000000 9.300444 3.599243 7.063338 2.785377 1.437853 1.417677 2.802912 3.688543 5.139268 6.593873 4.244899 2.497735 7.347648 8.440229 2.424120 1.363820 8.144337 9.116792 0.000000 8.991189 1.209426 7.201505 3.854142 3.823932 2.868333 1.439167 3.716042 5.501457 6.946038 5.022635 2.546951 6.965878 8.687655 4.225227 1.478910 7.637116 9.197493 2.478808 0.000000 11.084590 3.488352 9.096166 5.059807 3.708211 1.431449 1.315233 1.417548 7.199239 8.698900 6.483433 4.270341 9.103194 10.539219 4.812015 2.770758 9.796163 11.110377 2.425623 2.408288 0.000000 6.229982 5.811498 3.456752 2.646809 4.803756 6.411682 6.855853 8.512715 1.109154 2.172984 2.178544 3.368725 4.047126 4.620498 3.957512 4.611393 5.466948 5.892889 5.105411 5.659860 7.150889 0.000000 5.171313 4.803653 2.796472 2.779663 5.171637 6.449276 6.339873 8.330235 1.107580 2.184379 2.183528 2.781368 2.784387 4.227694 4.227918 4.219264 4.137878 5.195258 5.118432 4.971139 6.917652 1.766018 0.000000 4.523666 7.314679 2.189308 4.640480 7.008451 8.663608 8.815244 10.698592 2.174410 1.112080 3.497203 5.159198 2.718064 2.840721 5.886364 6.603101 4.160394 4.239996 7.299673 7.472690 9.296657 2.468856 2.520359 0.000000 4.795473 7.658300 2.126662 4.103415 6.263648 8.265841 8.852814 10.493607 2.174611 1.112874 2.783662 5.059147 3.419701 2.584147 5.004859 6.449879 4.590049 4.020059 6.875787 7.578335 9.121137 2.508379 3.098149 1.781771 0.000000 4.854397 5.234491 2.650897 2.191764 4.284932 6.021258 6.397585 8.097790 2.182312 2.820744 1.113580 2.719362 3.276845 3.927601 2.897550 4.047878 3.964488 4.501445 4.624297 5.114627 6.730784 3.099456 2.516358 3.837759 3.196613 0.000000 5.866191 6.286639 3.232314 2.133486 3.955524 6.119105 7.045095 8.426936 2.174753 2.721027 1.111798 3.428291 4.336559 4.209956 2.588178 4.584488 5.264130 5.159696 4.744690 5.913256 7.110432 2.568022 3.096610 3.733821 2.498529 1.781778 0.000000 6.968404 2.849534 4.785768 2.113836 3.770499 4.410968 4.109468 6.116068 2.813201 4.278349 2.832340 1.118011 4.685350 6.274606 3.389506 2.141551 5.730402 7.058099 3.222922 2.792368 4.711446 2.964877 2.254903 4.713736 4.969508 3.204721 3.842598 0.000000 6.320594 2.840881 4.521893 2.197224 3.683108 4.458800 4.168969 6.148071 3.314033 4.536544 2.659760 1.115319 4.424122 5.972415 2.978621 2.142953 5.049427 6.416858 3.223786 2.810204 4.764606 3.920447 2.898944 5.251689 5.190326 2.417012 3.661958 1.792241 0.000000 2.762778 7.084444 2.187554 5.660309 8.092620 9.426872 9.027650 11.187618 3.530381 2.771697 4.519024 5.624280 1.111240 2.769715 6.904734 7.079686 2.179683 3.322942 8.084461 7.593205 9.778924 4.315532 3.167567 2.544084 3.727448 4.236469 5.090704 5.198647 5.238495 0.000000 3.405079 5.434932 2.130616 4.257396 6.603833 7.797014 7.348643 9.505305 2.694055 2.704398 3.322480 3.999006 1.111693 3.411925 5.471443 5.420673 2.179533 3.860227 6.477493 5.909711 8.103828 3.663919 2.080855 3.006593 3.748700 2.890455 4.151777 3.705345 3.488667 1.789355 0.000000 3.402763 8.982697 2.131842 5.743549 7.841888 9.884845 10.363159 12.073348 4.019596 2.681424 4.251828 6.553502 3.411136 1.110283 6.406644 7.981413 3.861550 2.178616 8.473950 9.030398 10.699252 4.693481 4.673038 3.196986 2.319959 4.058099 3.921235 6.622853 6.325802 3.785096 4.241766 0.000000 2.757140 9.046434 2.189410 6.423486 8.751739 10.570712 10.702709 12.628408 4.241616 2.761230 4.979750 6.951754 2.768239 1.111224 7.387697 8.448369 3.319310 2.179064 9.157323 9.301294 11.218142 4.896874 4.569451 2.687548 2.925012 4.793553 4.979110 6.759162 6.683953 2.622465 3.785346 1.790608 0.000000 7.528934 4.969483 5.472782 2.201946 2.120595 3.929876 5.066254 6.085558 4.325068 5.375842 2.866441 2.754838 6.076958 6.630039 1.117295 2.986195 6.605845 7.102296 2.766834 4.269177 4.912007 4.712814 4.645755 6.361823 5.463319 2.851403 3.035338 3.821700 2.852877 7.027804 5.499543 6.512498 7.545802 0.000000 7.877782 6.082810 5.418070 2.146380 2.129298 4.519992 6.075563 6.896958 3.979226 4.931418 2.660261 3.439254 6.342726 6.432074 1.114485 3.851142 7.137756 7.211840 3.365120 5.316351 5.754653 4.040793 4.651227 5.870001 4.710977 3.197857 2.283625 4.228159 3.929401 7.164724 5.919533 6.085357 7.252706 1.809566 0.000000 1.996044 7.230623 3.445917 6.633973 8.849618 9.975358 9.300673 11.507042 5.170017 4.666191 5.585227 6.305477 2.205553 3.827549 7.626061 7.612242 1.104017 3.282010 8.705669 7.896158 10.159216 6.173318 4.690622 4.837479 5.528785 4.834245 6.226298 6.148848 5.516967 2.475327 2.615175 4.873478 4.069638 7.381567 8.031938 0.000000 2.082119 6.775259 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0.85795 0.85177 0.80215 0.00796 0.20941 0.17979 0.50987 0.26465 0.51703 0.25495 0.51511 0.28230 0.51387 0.28479 0.51042 0.26124 0.51483 0.29614 0.50694 0.24033 0.50834 0.27169 0.51207 0.28716 0.51276 0.27341 0.51286 0.28053 0.51224 0.29102 0.51046 0.26543 0.51276 0.25942 0.51540 0.26834 0.51554 0.28977 0.51564 0.29083 0.51602 0.27162 0.49710 0.20091 0.48890 0.19289 0.48856 0.17785 0.50205 0.20532 -2.2096 -7.7811 -0.8567 8.1340 -102.7624 -132.6928 -127.5085 12.2634 -2.0079 -0.0789 18.2255 -11.7049 -6.5206 12.2634 -2.0079 -0.0789 -403.9198 -48.3296 -29.0986 9.5518 -142.1876 -55.4087 8.2428 6.9961 -9.3325 -16.9749 -9761.0053 -1502.8066 -553.5005 -313.1673 122.1005 98.6063 -1.7237 140.8936 -25.7342 -2234.6909 -2120.3391 -351.7116 -62.4981 19.0456 -40.1758 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 0 272.1780999999998 AuxInfo=1/0/N:9,10,11,13,14,17,18,12,15,16,19,20,21,8,5,6,7,3,4,2,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,17.2,20.1/rA:43OO1NNNNN2NCCCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s4;s3;s3;s4s5;s12;s1s13;s1s14;s5s6s16;s2s7s16;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s5;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.072613 0.000000 2.912769 7.266849 0.000000 7.015246 4.352065 4.472283 0.000000 9.166858 4.846122 6.767694 2.442547 0.000000 10.875103 4.094183 8.576505 4.172290 2.394632 0.000000 10.882646 2.353013 8.824378 4.940805 4.224925 2.408500 0.000000 12.823289 4.696954 10.635197 6.353575 4.762663 2.368828 2.344812 0.000000 5.325868 5.455510 2.537265 2.516376 4.931833 6.519235 6.772102 8.513275 0.000000 4.313767 6.874322 1.486008 3.878073 6.235019 7.994911 8.296366 10.038897 1.542689 0.000000 5.650156 5.291554 3.029595 1.486384 3.761960 5.640741 6.272850 7.813084 1.541627 2.564654 0.000000 7.270523 2.893402 4.998792 1.490563 2.934994 3.807099 3.861083 5.663805 3.048635 4.522466 2.480700 0.000000 2.487801 6.831126 1.486809 4.969750 7.298722 8.815744 8.676706 10.684921 3.101613 2.480744 3.722716 5.061702 0.000000 2.481457 8.751672 1.486768 5.797827 8.005104 9.941260 10.293598 12.055722 3.844007 2.458823 4.317569 6.451285 2.434087 0.000000 7.739899 4.989861 5.389808 1.485279 1.476543 3.683714 5.040057 6.019156 3.837343 5.003463 2.465758 2.437627 5.985183 6.596433 0.000000 8.716648 2.402161 6.495910 2.481937 2.451807 2.412523 2.479511 4.154675 4.483850 5.986680 3.811682 1.513625 6.548054 7.936279 2.756238 0.000000 1.472622 7.655279 2.478777 5.964497 8.110088 9.647966 9.510954 11.504633 4.465988 3.827138 4.732681 6.019586 1.537478 2.862974 6.740336 7.432240 0.000000 1.471939 9.386078 2.479186 6.657160 8.737506 10.668235 10.984131 12.767319 5.001745 3.812957 5.203609 7.209409 2.868476 1.536763 7.276005 8.661121 2.403236 0.000000 9.503126 3.634215 7.173496 2.777842 1.408267 1.406494 2.821567 3.657451 5.161061 6.617628 4.238261 2.515704 7.451757 8.535024 2.404684 1.378389 8.304997 9.272218 0.000000 9.479240 1.270847 7.454867 3.849721 3.790419 2.823579 1.428798 3.659336 5.478752 6.979245 5.052828 2.578800 7.256385 8.933289 4.215941 1.477554 8.105950 9.614497 2.474180 0.000000 11.448114 3.541268 9.258299 5.028508 3.681300 1.404801 1.323199 1.385916 7.160711 8.684642 6.470382 4.280005 9.299949 10.686201 4.805753 2.770363 10.134021 11.399196 2.417650 2.384100 0.000000 6.305443 5.585768 3.465376 2.670992 4.880637 6.366926 6.693521 8.310116 1.107094 2.163795 2.165814 3.281721 4.094478 4.607717 4.024184 4.524328 5.518692 5.902929 5.090685 5.510270 7.011591 0.000000 5.306927 4.749592 2.868544 2.849687 5.247187 6.505717 6.364521 8.311048 1.106228 2.186552 2.189826 2.803255 2.865358 4.273218 4.254263 4.257558 4.250683 5.289629 5.192798 5.000843 6.944723 1.772947 0.000000 4.561746 7.213798 2.162555 4.683642 7.068542 8.663899 8.765960 10.590287 2.181232 1.121336 3.522146 5.150621 2.740305 2.809607 5.934125 6.595337 4.178129 4.225187 7.325260 7.445397 9.246979 2.483580 2.497342 0.000000 4.828114 7.615398 2.098075 4.118346 6.280753 8.226952 8.811516 10.372363 2.170099 1.108390 2.824902 5.057243 3.405934 2.575580 5.059451 6.438593 4.575702 4.003077 6.864915 7.567319 9.052702 2.460892 3.089620 1.789503 0.000000 4.960422 5.372772 2.749447 2.169207 4.210363 6.025251 6.522560 8.151289 2.181672 2.863322 1.117533 2.766461 3.228955 4.058375 2.811118 4.107401 3.954038 4.643399 4.631945 5.249687 6.796566 3.087684 2.504892 3.865057 3.280987 0.000000 5.854906 6.292019 3.203287 2.108325 3.935230 6.083406 7.046054 8.362777 2.164839 2.710994 1.108384 3.416520 4.247125 4.208537 2.618852 4.577761 5.171624 5.135606 4.722044 5.926234 7.074757 2.552546 3.088617 3.746327 2.519358 1.785818 0.000000 7.264544 2.746662 4.940632 2.131507 3.806363 4.427189 4.083349 6.049088 2.787053 4.285049 2.818360 1.104103 4.884425 6.399240 3.380101 2.136254 6.019346 7.284818 3.264372 2.762612 4.693456 2.856780 2.296527 4.689884 4.931430 3.241756 3.807878 0.000000 6.657925 2.938535 4.740720 2.171801 3.598289 4.440016 4.261808 6.182179 3.304585 4.596418 2.681184 1.120410 4.579309 6.202017 2.881986 2.161190 5.323972 6.750377 3.211792 2.913222 4.810363 3.850382 2.888084 5.265159 5.256409 2.493612 3.693217 1.778392 0.000000 2.779451 7.253300 2.160014 5.697249 8.096931 9.510214 9.212473 11.291920 3.545334 2.776951 4.500705 5.710249 1.119893 2.741058 6.847268 7.191148 2.180181 3.311458 8.167823 7.789388 9.913288 4.364058 3.198698 2.562951 3.728538 4.186315 5.026838 5.334243 5.315844 0.000000 3.429037 5.744434 2.129144 4.300212 6.592471 7.921901 7.638717 9.699092 2.738751 2.718942 3.276983 4.147149 1.105240 3.395452 5.369805 5.597666 2.164014 3.855452 6.593335 6.213108 8.318696 3.752491 2.204661 3.054813 3.744202 2.761132 4.047607 3.953286 3.598405 1.799042 0.000000 3.430971 9.212238 2.121920 5.819273 7.880359 9.962833 10.557910 12.166369 4.043563 2.668077 4.354133 6.699208 3.391973 1.107023 6.487684 8.132115 3.855427 2.172415 8.567821 9.253427 10.823608 4.657354 4.713746 3.146154 2.300551 4.251578 3.965266 6.722403 6.577929 3.753605 4.229043 0.000000 2.763848 9.183751 2.164774 6.479585 8.781884 10.626273 10.836612 12.674410 4.254094 2.766603 5.038684 7.043529 2.741683 1.120260 7.424207 8.548831 3.298761 2.175356 9.227941 9.459783 11.301275 4.885746 4.574154 2.652256 2.953155 4.895291 5.000721 6.827913 6.842287 2.572061 3.760778 1.800742 0.000000 7.490803 4.972538 5.471886 2.167313 2.098025 3.955890 5.131504 6.176433 4.304729 5.378448 2.853796 2.681115 5.912526 6.678618 1.116995 2.968443 6.438080 7.133386 2.768956 4.283024 4.972774 4.724845 4.577090 6.358317 5.541523 2.748876 3.122647 3.748644 2.690558 6.868473 5.264708 6.663892 7.579808 0.000000 7.739819 6.062899 5.348245 2.121652 2.109510 4.495171 6.068524 6.862853 4.028841 4.952742 2.622456 3.393094 6.185864 6.376856 1.102853 3.819814 6.914413 7.077422 3.329856 5.291306 5.725480 4.169965 4.684968 5.942614 4.773185 3.042525 2.290117 4.223405 3.821699 7.062374 5.747878 6.091016 7.247163 1.799879 0.000000 2.062199 7.696158 3.442038 6.622765 8.746457 10.084360 9.698926 11.790294 5.166352 4.658297 5.515922 6.450418 2.190750 3.844457 7.443958 7.804311 1.102403 3.331133 8.790755 8.296302 10.435791 6.196871 4.740972 4.854899 5.510441 4.722336 6.083941 6.375043 5.665456 2.484215 2.545630 4.887115 4.082629 7.082518 7.736121 0.000000 2.122383 7.435776 2.754862 5.601929 7.550200 9.134343 9.138394 11.030276 4.548726 4.123201 4.442091 5.700743 2.176289 3.279819 6.165251 7.034889 1.111781 2.679462 7.811407 7.775655 9.679868 5.648537 4.418046 4.719410 4.771564 3.493879 4.845333 5.901248 4.922699 3.099066 2.471973 4.078122 3.991514 5.725855 6.330400 1.809894 0.000000 2.122301 9.248950 2.749699 6.348375 8.233493 10.229898 10.698635 12.372019 5.084209 4.104025 4.948432 6.972402 3.277531 2.176358 6.757258 8.351351 2.677107 1.111764 8.855038 9.373623 11.027708 6.029063 5.445700 4.757293 4.203221 4.272689 4.799809 7.215589 6.471862 3.996040 4.068045 2.484748 3.096503 6.513651 6.507685 3.665173 2.470497 0.000000 2.062341 10.474365 3.444035 7.669746 9.725341 11.711507 12.072221 13.836628 5.948694 4.640255 6.199792 8.279362 3.853057 2.192232 8.261601 9.734048 3.331951 1.102725 10.313435 10.704101 12.470888 6.777339 6.281380 4.926714 4.687803 5.695755 6.031747 8.334543 7.846671 4.101433 4.890161 2.556047 2.482580 8.142277 7.983903 4.112592 3.666317 1.810923 0.000000 9.742311 5.563531 7.197729 2.944023 1.026740 2.724124 4.762878 4.992531 5.260852 6.512734 4.194466 3.650447 7.866894 8.359849 2.121949 3.193729 8.766260 9.199804 2.071684 4.473283 4.065760 5.021190 5.704554 7.307456 6.416150 4.820358 4.173736 4.362274 4.452989 8.615311 7.229962 8.123848 9.101420 2.952267 2.330379 9.461374 8.256120 8.722368 10.141126 0.000000 11.455674 5.084546 9.156848 4.735988 2.554965 1.022266 3.308746 2.593928 7.177600 8.599344 6.171449 4.601948 9.498052 10.465858 3.968067 3.309225 10.278097 11.161679 2.092768 3.818023 2.124679 7.020707 7.274070 9.331410 8.730730 6.547748 6.467920 5.307883 5.202667 10.246227 8.652636 10.404664 11.206078 4.213585 4.607290 10.769459 9.697451 10.649749 12.181458 2.691414 0.000000 13.310340 4.758220 11.203178 7.052818 5.658315 3.275841 2.497891 1.017692 9.084176 10.620334 8.483359 6.204561 11.139095 12.651409 6.838485 4.718387 11.949607 13.348744 4.455576 3.922728 2.045095 8.891465 8.776298 11.110019 11.028359 8.785672 9.112777 6.483533 6.654866 11.694714 10.114445 12.829430 13.227996 6.949506 7.736457 12.152309 11.512696 12.993151 14.430762 5.936706 3.595629 0.000000 13.410045 5.600214 11.131052 6.734669 4.887386 2.608415 3.267234 1.016778 8.978290 10.485793 8.215136 6.240643 11.296176 12.513772 6.263824 4.754526 12.136314 13.257809 4.000988 4.490720 2.118088 8.711936 8.884449 11.068330 10.723128 8.616073 8.650722 6.671606 6.835217 11.927446 10.351098 12.541244 13.157135 6.494855 6.989307 12.489338 11.635711 12.827798 14.307771 4.940494 2.470272 1.757840 0.000000 0.8068825 0.1034391 0.0973568 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= 243 243 243 243 243 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 11904 LenP2D= 37306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.40D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -985.829976129691 -985.770136773353 0.059839356338 -985.729209373769 0.040927399584 -985.685836734910 0.043372638859 -986.209494028748 -0.523657293837 -986.215904194384 -0.006410165636 -986.221466991675 -0.005562797292 -986.222776493730 -0.001309502054 -986.222994911017 -0.000218417287 -986.223115161899 -0.000120250882 -986.223121959480 -0.000006797582 -986.223105948652 0.000016010828 -986.223106191721 -0.000000243070 -986.223106318750 -0.000000127028 -986.223106504125 -0.000000185375 -986.223106551345 -0.000000047220 -986.223106552670 -0.000000001325 -986.223106552796 -0.000000000126 -986.223106552759 0.000000000037 -986.223106553 19 9.817442250761e+02 -5.664380677790e+03 2.014571065218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.69325530e-01 -3.06132567e+00 -3.37050432e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 7 7 7 7 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 1 1 1 1 1 1 0.015505638 0.011758741 -0.000245096 0.044683271 0.067950782 -0.013514560 0.009582509 -0.001908085 -0.014896382 0.004034000 -0.002890274 0.015958008 0.005657473 0.010821691 -0.000986627 0.003373425 0.022592818 -0.002209166 -0.007874235 0.000428299 0.004036017 0.011357625 0.005346608 -0.009357649 0.002251259 -0.001227694 -0.002796793 -0.002709548 -0.000274049 0.007101053 -0.007530962 -0.001146123 -0.006633168 0.007192312 -0.005715379 -0.010905310 -0.011134472 -0.002017222 0.008682395 -0.006532751 -0.004477045 0.010012172 -0.007122867 -0.001181580 -0.007134142 0.006183690 0.009389241 -0.000772302 -0.000798012 0.009091889 -0.005198604 0.009322651 -0.004639278 -0.003073510 -0.014541418 -0.023435909 0.003609175 -0.046494565 -0.066754785 0.013387712 -0.002141706 -0.014311722 0.002186145 0.000120340 -0.001058178 0.002715553 0.000747294 -0.000867788 0.000233585 0.003786676 0.003103678 -0.001997554 -0.000416939 0.002969548 0.001356001 -0.001382095 0.000830459 0.000079121 -0.001777152 0.001484275 -0.001890626 -0.002176861 0.000423298 0.007642284 0.002355377 -0.000669274 0.000961702 0.003650708 -0.001509710 -0.002875324 0.004133322 0.000130951 0.001457325 -0.000666232 0.001851053 -0.000033297 0.000783741 0.003009591 -0.003355311 -0.000895009 0.000548211 -0.002255216 -0.002273417 0.006899759 -0.000913923 -0.007611504 0.000526163 -0.000698299 -0.006600978 -0.000673900 0.001136944 -0.002829205 -0.005690962 0.002156406 -0.001247605 -0.007338245 0.001029743 -0.000396904 -0.002268812 0.001358029 0.000832354 -0.000607865 0.003148594 0.004608079 0.003265504 0.003461742 -0.005007305 -0.011758685 0.000033150 0.067950782 0.011958807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.238477944674 -986.238499455532 -0.000021510858 -986.238743928855 -0.000244473323 -986.238742115038 0.000001813817 -986.238744619588 -0.000002504550 -986.238744598056 0.000000021531 -986.238744667415 -0.000000069358 -986.238744674858 -0.000000007444 -986.238744675288 -0.000000000430 -986.238744675369 -0.000000000081 -986.238744675314 0.000000000055 -986.238744675 11 9.815899242840e+02 -5.651015732768e+03 2.008011081508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755295 -18.704371 -14.063263 -14.031284 -14.030150 -13.995006 -13.993111 -13.976045 -10.026065 -9.992681 -9.974972 -9.964627 -9.937004 -9.936089 -9.922855 -9.921194 -9.920939 -9.919842 -9.918828 -9.905071 -9.894860 -0.945846 -0.928910 -0.906344 -0.892245 -0.847865 -0.838911 -0.816976 -0.802211 -0.720566 -0.704271 -0.695682 -0.648540 -0.627383 -0.617730 -0.589376 -0.584175 -0.581428 -0.545553 -0.532206 -0.529765 -0.510082 -0.496964 -0.472514 -0.467245 -0.449171 -0.443832 -0.436708 -0.424683 -0.421487 -0.417937 -0.413422 -0.407167 -0.404777 -0.390245 -0.382193 -0.373983 -0.360152 -0.353152 -0.346290 -0.341621 -0.332497 -0.322420 -0.319262 -0.315923 -0.312936 -0.309804 -0.305736 -0.300267 -0.286298 -0.253505 -0.238075 -0.212800 -0.206337 -0.200094 -0.187136 -0.175649 -0.173300 -0.165084 -0.042979 -0.026762 0.026218 0.047800 0.054598 0.061192 0.073121 0.078103 0.084050 0.093256 0.095337 0.097816 0.106487 0.107498 0.118064 0.121286 0.125976 0.130281 0.132826 0.142452 0.148340 0.151163 0.155185 0.161163 0.165316 0.167266 0.172579 0.175159 0.179669 0.186042 0.190489 0.190927 0.197201 0.200113 0.205552 0.208108 0.214297 0.217429 0.227369 0.231885 0.232184 0.237443 0.245819 0.255568 0.262518 0.265749 0.280498 0.287494 0.291121 0.301141 0.306529 0.314593 0.318348 0.324696 0.327824 0.334904 0.338763 0.341537 0.343285 0.358211 0.366752 0.368011 0.372547 0.377506 0.379615 0.383755 0.394212 0.398778 0.404464 0.413171 0.425244 0.427423 0.433309 0.436009 0.453165 0.459126 0.469529 0.484909 0.485849 0.496424 0.500075 0.516204 0.527267 0.541057 0.543828 0.552955 0.562902 0.585276 0.610921 0.620201 0.627576 0.649646 0.679657 0.682412 0.699438 0.722439 0.726498 0.731797 0.755406 0.766769 0.797286 0.807067 0.815321 0.826911 0.839619 0.847406 0.852854 0.871339 0.877122 0.880570 0.899316 0.902746 0.905271 0.923107 0.928363 0.932448 0.953395 0.955174 0.964314 0.978060 0.987360 1.007021 1.018650 1.033777 1.038809 1.051500 1.055692 1.074745 1.084925 1.102750 1.105596 1.117455 1.127829 1.134150 1.145922 1.165769 1.170736 1.194081 1.202773 1.219606 1.223975 1.280060 1.299918 1.316548 1.349603 1.423254 1.427437 1.488161 1.508918 1.518074 1.540137 1.608487 1.711754 1.752636 22.358266 22.431583 22.466964 22.523901 22.554235 22.557381 22.573850 22.596164 22.626981 22.645102 22.658188 22.678612 22.727097 31.428057 31.468037 31.532074 31.534796 31.544844 31.558400 41.526888 41.600843 29.118320 29.117528 22.044468 22.046331 22.046704 22.048665 22.049502 22.045298 15.959360 15.955871 15.956926 15.958963 15.958428 15.958499 15.958380 15.957030 15.957471 15.958432 15.957400 15.952915 15.956831 1.862050 2.391037 2.483060 1.828459 1.905687 1.821988 1.952918 2.097998 1.691040 1.510175 1.503264 1.617865 1.586380 1.682721 1.789175 1.540755 1.653096 1.551621 1.477234 1.376915 1.452377 1.336045 1.577884 1.590480 1.235440 1.498903 1.447187 1.194639 1.292121 1.337615 1.268748 1.213423 1.233991 1.278425 1.228775 1.244301 1.332263 1.279196 1.465369 1.453356 1.344292 1.687767 1.942920 1.463162 1.189563 1.431126 1.375525 1.471423 1.274806 2.025465 1.800860 1.979168 1.871751 2.226694 1.764827 1.645524 2.349914 1.702882 2.005124 1.864842 1.339207 1.330021 1.935520 1.572775 1.386131 1.173877 1.507707 1.625080 1.379654 1.393630 1.374219 1.423681 1.417521 1.491043 1.404501 1.394052 1.355909 1.653845 1.645799 1.186969 1.367744 1.557540 1.477170 1.484514 1.766669 1.741341 1.392427 1.381129 1.317988 1.577662 1.612203 1.421321 1.425447 1.710807 1.905782 1.520441 1.703734 1.387530 1.583451 1.618320 1.453456 1.529405 1.412490 1.633324 1.378658 1.731832 1.677332 1.413979 1.649835 1.692246 1.944834 1.994879 1.932923 2.119206 1.653305 1.913404 1.998000 1.773143 1.815211 1.846909 1.946997 1.861337 1.587730 2.180402 1.987569 2.004956 2.179094 2.213625 2.435827 2.441237 2.534182 2.550061 2.194432 2.216136 1.827890 2.173810 2.176232 1.983656 2.088877 1.940947 2.004324 2.064521 2.541993 2.591883 3.232571 2.148578 1.996914 2.011454 2.297520 2.217717 2.506173 2.248087 2.268132 2.422345 2.551584 2.298680 2.493077 2.534451 2.532542 2.677203 2.577989 2.622963 2.634828 2.830950 2.644591 2.750840 2.804940 2.580182 2.847345 2.809183 2.738689 2.906691 2.961943 2.886547 2.899472 2.790249 2.779415 2.892635 2.856282 2.952235 2.892809 2.942981 2.784870 2.591906 2.735380 2.640910 2.584251 2.704522 2.652243 2.673856 2.701040 2.754701 2.767694 2.718871 2.686347 2.826349 2.923152 2.661187 2.667700 2.816713 2.932225 3.458689 3.286198 3.460950 3.769909 2.955765 3.998624 3.367182 3.830125 3.934664 5.178740 5.162015 57.399828 57.403031 57.403167 57.399233 57.409563 57.407073 57.398947 57.383878 57.393820 57.398260 57.396805 57.379699 57.391355 80.072527 80.073604 80.072647 80.072657 80.072348 80.071925 105.847383 105.843032 9.815899242840D+02 PT3959.200S 2018-02-16T23:32:34.000+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 43 O O N N N N N N 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 H H H H H H -0.234605 -0.193024 -0.111471 -0.112432 -0.362505 -0.426933 -0.038285 -0.596356 -0.458539 -0.363361 -0.320558 -0.441523 -0.338812 -0.342535 -0.414766 0.082993 -0.330908 -0.323173 0.183312 -0.034521 0.097363 0.225477 0.228024 0.202591 0.201334 0.228342 0.189037 0.252726 0.219970 0.200764 0.213830 0.206604 0.196736 0.224115 0.227823 0.216260 0.194689 0.193528 0.212365 0.301984 0.318217 0.333592 0.292629 0.00000 -13.99501 -13.99311 -13.97604 -10.02606 -9.99268 -9.97497 -9.96463 -9.93700 -9.93609 -9.92285 -9.92119 -9.92094 -9.91984 -9.91883 -9.90507 -9.89486 -0.94585 -0.92891 -0.90634 -0.89224 -0.84787 -0.83891 -0.81698 -0.80221 -0.72057 -0.70427 -0.69568 -0.64854 -0.62738 -0.61773 -0.58938 -0.58417 -0.58143 -0.54555 -0.53221 -0.52977 -0.51008 -0.49696 -0.47251 -0.46725 -0.44917 -0.44383 -0.43671 -0.42468 -0.42149 -0.41794 -0.41342 -0.40717 -0.40478 -0.39024 -0.38219 -0.37398 -0.36015 -0.35315 -0.34629 -0.34162 -0.33250 -0.32242 -0.31926 -0.31592 -0.31294 -0.30980 -0.30574 -0.30027 -0.28630 -0.25351 -0.23808 -0.21280 -0.20634 -0.20009 -0.18714 -0.17565 -0.17330 -0.16508 -0.04298 -0.02676 0.02622 0.04780 0.05460 0.06119 0.07312 0.07810 0.08405 0.09326 0.09534 0.09782 0.10649 0.10750 0.11806 0.12129 0.12598 0.13028 0.13283 0.14245 0.14834 0.15116 0.15519 0.16116 0.16532 0.16727 0.17258 0.17516 0.17967 0.18604 0.19049 0.19093 0.19720 0.20011 0.20555 0.20811 0.21430 0.21743 0.22737 0.23188 0.23218 0.23744 0.24582 0.25557 0.26252 0.26575 0.28050 0.28749 0.29112 0.30114 0.30653 0.31459 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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|43 H 1S|2S 1.13243 0.85935 0.95016 0.90144 1.05285 0.99166 1.35606 0.29211 0.21458 0.49485 1.13252 0.85918 0.97280 0.86135 1.26411 1.09068 1.01750 0.41063 0.27415 0.37132 1.15943 0.83087 0.83142 0.76274 0.95600 0.92579 1.12074 0.12724 0.07611 0.30760 1.15944 0.83080 0.83240 0.76620 0.92478 0.97784 1.09936 0.11173 0.11855 0.27767 1.15922 0.83105 0.82721 0.73515 0.97007 0.94755 1.17219 0.15480 0.14794 0.42766 1.15908 0.83119 0.82317 0.72528 0.97916 1.01893 1.14025 0.13617 0.21816 0.39758 1.15968 0.83041 0.88061 0.71414 0.98918 1.02748 0.93711 0.05297 0.14758 0.30140 1.15906 0.83137 0.81900 0.73119 0.94359 0.99970 1.21290 0.18338 0.20070 0.54467 1.17427 0.81417 0.72234 0.64380 0.86566 0.92024 0.88180 0.08372 0.21300 0.13814 1.17436 0.81416 0.73061 0.63533 0.86443 0.91230 0.84384 0.07180 0.18295 0.13427 1.17435 0.81419 0.73286 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0.29518 0.51500 0.26753 0.51404 0.27901 0.50909 0.30057 0.51098 0.26816 0.51748 0.25489 0.51559 0.26705 0.51209 0.29796 0.51218 0.29785 0.51590 0.27075 0.49639 0.20332 0.49037 0.20006 0.48395 0.16487 0.49371 0.19984 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 43 O O N N N N N N 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 H H H H H H -0.245473 -0.254231 -0.097937 -0.098760 -0.372851 -0.428970 -0.040568 -0.625546 -0.457142 -0.364050 -0.320696 -0.442030 -0.343721 -0.336509 -0.402015 0.083941 -0.323226 -0.318877 0.219793 -0.040881 0.137553 0.224548 0.231243 0.196548 0.201690 0.211286 0.194772 0.265063 0.210080 0.195593 0.217468 0.206951 0.190335 0.220866 0.227622 0.217369 0.189949 0.189968 0.213345 0.300297 0.309565 0.351183 0.306452 0.00000 -1.16343915e+00 -3.51482759e+00 5.10095796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9572 -8.9338 1.2965 9.4994 -101.1295 -130.6196 -128.0711 19.6763 -12.9818 0.4286 18.8105 -10.6795 -8.1310 19.6763 -12.9818 0.4286 -475.7089 -52.9565 -15.6914 12.3280 -188.4359 -7.5491 2.6469 4.3133 10.4675 -11.4381 -10132.2253 -1303.0218 -599.1739 -96.2311 -325.7343 164.3998 65.3027 24.0743 43.2672 -2254.4945 -2205.2238 -333.8947 -77.0751 -44.8132 -22.8137 0 -986.2387447 4.216E-9 5.399E-5 13.9851669,-7.9399602,-6.0452067,14.6288261,-9.6516144,0.3186754 C01 [X(C13H22N6O2)] -1.1634391 -3.5148276 0.5100958 @ 0.000016133 -0.000001688 -0.000009855 0.000083480 0.000137844 -0.000032763 0.000006587 0.000024357 -0.000021507 0.000052342 0.000054384 0.000006192 -0.000085100 -0.000115512 0.000133070 -0.000018390 0.000034682 0.000056312 0.000108341 0.000129636 -0.000116638 0.000062762 0.000040537 -0.000075745 -0.000010265 -0.000005912 0.000014902 0.000031952 0.000023130 0.000049088 -0.000038297 -0.000002744 0.000020503 -0.000014624 -0.000031046 0.000052984 0.000049861 -0.000030923 -0.000027249 -0.000035028 0.000041683 -0.000010734 0.000115390 0.000041403 -0.000012702 0.000003447 -0.000087006 -0.000008068 -0.000026132 -0.000014213 0.000027980 -0.000013247 -0.000031948 0.000029712 0.000043858 0.000188575 -0.000118503 -0.000184168 -0.000132857 0.000067484 -0.000093019 -0.000152323 0.000204387 0.000008840 0.000013155 -0.000015865 -0.000008042 0.000019241 -0.000004417 -0.000012997 -0.000007686 0.000000256 0.000002230 -0.000019835 -0.000012860 -0.000000023 -0.000012278 -0.000033817 -0.000002481 -0.000019527 0.000001913 0.000005964 0.000013708 -0.000011856 -0.000007210 0.000005011 -0.000023059 -0.000024718 0.000007333 0.000029805 -0.000025343 -0.000004685 -0.000020127 0.000000145 -0.000028854 -0.000020752 -0.000006639 -0.000019641 0.000005881 -0.000023220 -0.000016966 -0.000020229 -0.000009121 -0.000011168 0.000007181 0.000013346 -0.000004903 0.000000965 0.000009786 0.000007174 0.000002230 0.000013534 -0.000009293 -0.000005739 -0.000000266 0.000001238 -0.000008344 0.000018213 -0.000021285 -0.000063529 -0.000000139 -0.000003290 -0.000061548 0.000001289 0.000001535 0.000014393 -0.000009032 0.000000958 0.000010666 272.1780999999998 AuxInfo=1/0/N:9,10,11,13,14,17,18,12,15,16,19,20,21,8,5,6,7,3,4,2,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,17.2,20.1/rA:43OO1NNNNN2NCCCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s4;s3;s3;s4s5;s12;s1s13;s1s14;s5s6s16;s2s7s16;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s5;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000260846 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H22N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1780999999998 0 1 AuxInfo=1/0/N:9,10,11,13,14,17,18,12,15,16,19,20,21,8,5,6,7,3,4,2,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,17.2,20.1/rA:43OO1NNNNN2NCCCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s4;s3;s3;s4s5;s12;s1s13;s1s14;s5s6s16;s2s7s16;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s5;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32045.inp" -scrdir="/scratch/" chk=000260846-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 000260846 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 16 16 14 14 14 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 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 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 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| 0.000249 0.000083 0.080150 0.026325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.427326e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1675.1759893627 254 592 254 79 79 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 43 43 43 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 0 272.1780999999998 AuxInfo=1/0/N:9,10,11,13,14,17,18,12,15,16,19,20,21,8,5,6,7,3,4,2,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,17.2,20.1/rA:43OO1NNNNN2NCCCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s4;s3;s3;s4s5;s12;s1s13;s1s14;s5s6s16;s2s7s16;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s5;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.072612 0.000000 2.912769 7.266849 0.000000 7.015246 4.352064 4.472284 0.000000 9.166857 4.846122 6.767694 2.442547 0.000000 10.875103 4.094183 8.576505 4.172290 2.394632 0.000000 10.882646 2.353013 8.824378 4.940805 4.224926 2.408500 0.000000 12.823289 4.696954 10.635197 6.353575 4.762663 2.368828 2.344811 0.000000 5.325868 5.455509 2.537265 2.516376 4.931832 6.519235 6.772102 8.513275 0.000000 4.313767 6.874322 1.486009 3.878073 6.235018 7.994911 8.296365 10.038897 1.542689 0.000000 5.650156 5.291554 3.029594 1.486385 3.761960 5.640741 6.272850 7.813084 1.541626 2.564653 0.000000 7.270522 2.893401 4.998792 1.490563 2.934994 3.807100 3.861083 5.663805 3.048635 4.522465 2.480700 0.000000 2.487800 6.831126 1.486809 4.969750 7.298722 8.815744 8.676706 10.684921 3.101613 2.480744 3.722715 5.061702 0.000000 2.481457 8.751672 1.486768 5.797828 8.005104 9.941260 10.293598 12.055722 3.844007 2.458824 4.317569 6.451285 2.434088 0.000000 7.739899 4.989861 5.389808 1.485279 1.476543 3.683714 5.040057 6.019156 3.837343 5.003463 2.465758 2.437627 5.985183 6.596433 0.000000 8.716648 2.402161 6.495910 2.481936 2.451807 2.412524 2.479512 4.154675 4.483850 5.986680 3.811682 1.513625 6.548053 7.936279 2.756238 0.000000 1.472622 7.655279 2.478777 5.964497 8.110087 9.647966 9.510954 11.504633 4.465989 3.827138 4.732680 6.019586 1.537479 2.862974 6.740336 7.432240 0.000000 1.471939 9.386078 2.479186 6.657160 8.737505 10.668235 10.984131 12.767319 5.001745 3.812957 5.203609 7.209409 2.868476 1.536763 7.276005 8.661120 2.403236 0.000000 9.503125 3.634214 7.173496 2.777842 1.408268 1.406494 2.821567 3.657450 5.161060 6.617627 4.238261 2.515704 7.451756 8.535024 2.404685 1.378389 8.304997 9.272218 0.000000 9.479240 1.270847 7.454867 3.849721 3.790420 2.823580 1.428798 3.659335 5.478752 6.979245 5.052829 2.578800 7.256385 8.933290 4.215941 1.477554 8.105950 9.614497 2.474179 0.000000 11.448114 3.541267 9.258299 5.028508 3.681300 1.404801 1.323199 1.385916 7.160711 8.684642 6.470382 4.280005 9.299949 10.686201 4.805753 2.770364 10.134022 11.399196 2.417650 2.384100 0.000000 6.305443 5.585768 3.465376 2.670992 4.880636 6.366926 6.693521 8.310116 1.107093 2.163794 2.165813 3.281721 4.094478 4.607717 4.024184 4.524328 5.518692 5.902929 5.090684 5.510270 7.011591 0.000000 5.306927 4.749591 2.868544 2.849687 5.247187 6.505717 6.364521 8.311047 1.106228 2.186552 2.189827 2.803254 2.865358 4.273219 4.254263 4.257558 4.250683 5.289629 5.192797 5.000843 6.944723 1.772947 0.000000 4.561745 7.213797 2.162556 4.683642 7.068542 8.663898 8.765960 10.590286 2.181232 1.121336 3.522146 5.150620 2.740306 2.809607 5.934125 6.595336 4.178130 4.225187 7.325260 7.445397 9.246978 2.483580 2.497342 0.000000 4.828114 7.615397 2.098075 4.118346 6.280752 8.226952 8.811515 10.372363 2.170098 1.108390 2.824902 5.057243 3.405934 2.575580 5.059450 6.438592 4.575702 4.003077 6.864915 7.567318 9.052702 2.460891 3.089620 1.789503 0.000000 4.960422 5.372771 2.749447 2.169207 4.210362 6.025251 6.522560 8.151289 2.181672 2.863322 1.117533 2.766461 3.228955 4.058375 2.811118 4.107401 3.954039 4.643399 4.631945 5.249687 6.796566 3.087684 2.504892 3.865057 3.280987 0.000000 5.854906 6.292019 3.203288 2.108325 3.935229 6.083406 7.046053 8.362777 2.164839 2.710994 1.108383 3.416519 4.247125 4.208537 2.618851 4.577760 5.171624 5.135606 4.722044 5.926234 7.074757 2.552545 3.088617 3.746327 2.519358 1.785818 0.000000 7.264543 2.746662 4.940632 2.131508 3.806364 4.427189 4.083350 6.049088 2.787053 4.285048 2.818360 1.104103 4.884425 6.399240 3.380101 2.136255 6.019346 7.284818 3.264372 2.762613 4.693456 2.856779 2.296526 4.689883 4.931430 3.241756 3.807878 0.000000 6.657924 2.938535 4.740720 2.171801 3.598289 4.440017 4.261808 6.182179 3.304585 4.596417 2.681183 1.120410 4.579308 6.202016 2.881986 2.161190 5.323972 6.750376 3.211792 2.913222 4.810363 3.850382 2.888083 5.265159 5.256408 2.493612 3.693217 1.778393 0.000000 2.779451 7.253299 2.160014 5.697249 8.096930 9.510214 9.212473 11.291919 3.545334 2.776951 4.500704 5.710249 1.119893 2.741059 6.847268 7.191148 2.180182 3.311458 8.167823 7.789388 9.913288 4.364058 3.198698 2.562951 3.728538 4.186315 5.026837 5.334242 5.315843 0.000000 3.429037 5.744434 2.129144 4.300213 6.592471 7.921901 7.638717 9.699091 2.738751 2.718943 3.276983 4.147149 1.105240 3.395452 5.369805 5.597666 2.164015 3.855452 6.593335 6.213108 8.318696 3.752491 2.204661 3.054813 3.744202 2.761133 4.047607 3.953285 3.598404 1.799042 0.000000 3.430971 9.212238 2.121920 5.819273 7.880358 9.962833 10.557910 12.166369 4.043563 2.668077 4.354132 6.699208 3.391973 1.107023 6.487684 8.132114 3.855427 2.172415 8.567820 9.253427 10.823607 4.657354 4.713746 3.146154 2.300551 4.251577 3.965266 6.722403 6.577928 3.753606 4.229044 0.000000 2.763848 9.183751 2.164774 6.479584 8.781883 10.626272 10.836612 12.674410 4.254094 2.766603 5.038683 7.043529 2.741683 1.120260 7.424207 8.548830 3.298760 2.175357 9.227940 9.459782 11.301275 4.885746 4.574153 2.652256 2.953154 4.895291 5.000720 6.827912 6.842287 2.572060 3.760778 1.800743 0.000000 7.490803 4.972538 5.471887 2.167313 2.098024 3.955890 5.131504 6.176433 4.304729 5.378449 2.853797 2.681115 5.912527 6.678619 1.116996 2.968443 6.438080 7.133386 2.768956 4.283024 4.972774 4.724845 4.577091 6.358318 5.541523 2.748876 3.122648 3.748645 2.690558 6.868473 5.264709 6.663892 7.579808 0.000000 7.739819 6.062899 5.348245 2.121652 2.109510 4.495171 6.068524 6.862853 4.028841 4.952742 2.622457 3.393094 6.185864 6.376856 1.102853 3.819814 6.914413 7.077423 3.329856 5.291306 5.725480 4.169965 4.684969 5.942615 4.773185 3.042525 2.290117 4.223405 3.821699 7.062374 5.747879 6.091016 7.247164 1.799879 0.000000 2.062199 7.696158 3.442037 6.622764 8.746456 10.084360 9.698926 11.790293 5.166352 4.658297 5.515922 6.450417 2.190750 3.844457 7.443957 7.804310 1.102403 3.331133 8.790754 8.296301 10.435790 6.196871 4.740972 4.854899 5.510441 4.722336 6.083940 6.375042 5.665455 2.484215 2.545629 4.887115 4.082629 7.082518 7.736121 0.000000 2.122383 7.435776 2.754861 5.601929 7.550200 9.134343 9.138393 11.030276 4.548726 4.123201 4.442090 5.700742 2.176288 3.279819 6.165251 7.034889 1.111781 2.679463 7.811406 7.775655 9.679867 5.648536 4.418046 4.719409 4.771563 3.493879 4.845333 5.901248 4.922699 3.099066 2.471972 4.078122 3.991514 5.725855 6.330400 1.809894 0.000000 2.122301 9.248949 2.749699 6.348375 8.233493 10.229898 10.698635 12.372019 5.084209 4.104025 4.948432 6.972402 3.277531 2.176358 6.757258 8.351350 2.677107 1.111764 8.855038 9.373623 11.027708 6.029063 5.445701 4.757293 4.203222 4.272689 4.799810 7.215589 6.471861 3.996041 4.068045 2.484748 3.096503 6.513651 6.507686 3.665172 2.470497 0.000000 2.062342 10.474365 3.444035 7.669746 9.725340 11.711507 12.072221 13.836628 5.948694 4.640255 6.199792 8.279362 3.853057 2.192232 8.261601 9.734048 3.331951 1.102725 10.313435 10.704100 12.470888 6.777339 6.281380 4.926715 4.687803 5.695754 6.031747 8.334543 7.846671 4.101433 4.890161 2.556046 2.482580 8.142278 7.983903 4.112592 3.666318 1.810923 0.000000 9.742311 5.563530 7.197728 2.944023 1.026739 2.724124 4.762878 4.992531 5.260852 6.512733 4.194466 3.650447 7.866894 8.359849 2.121948 3.193729 8.766260 9.199804 2.071684 4.473283 4.065760 5.021190 5.704554 7.307456 6.416150 4.820357 4.173735 4.362274 4.452989 8.615310 7.229962 8.123847 9.101419 2.952266 2.330378 9.461373 8.256119 8.722368 10.141125 0.000000 11.455675 5.084547 9.156848 4.735989 2.554966 1.022266 3.308747 2.593928 7.177600 8.599344 6.171449 4.601949 9.498053 10.465859 3.968068 3.309225 10.278097 11.161679 2.092769 3.818023 2.124679 7.020707 7.274071 9.331410 8.730730 6.547748 6.467921 5.307884 5.202668 10.246228 8.652636 10.404665 11.206078 4.213585 4.607290 10.769459 9.697451 10.649750 12.181458 2.691414 0.000000 13.310340 4.758220 11.203178 7.052818 5.658315 3.275841 2.497891 1.017692 9.084176 10.620333 8.483360 6.204562 11.139094 12.651409 6.838485 4.718387 11.949607 13.348744 4.455576 3.922728 2.045095 8.891465 8.776298 11.110019 11.028358 8.785672 9.112777 6.483533 6.654866 11.694714 10.114445 12.829430 13.227995 6.949506 7.736457 12.152309 11.512696 12.993151 14.430762 5.936706 3.595629 0.000000 13.410045 5.600214 11.131052 6.734669 4.887386 2.608415 3.267234 1.016779 8.978290 10.485793 8.215136 6.240643 11.296176 12.513772 6.263824 4.754527 12.136314 13.257809 4.000988 4.490720 2.118089 8.711936 8.884449 11.068330 10.723128 8.616073 8.650722 6.671606 6.835217 11.927446 10.351098 12.541243 13.157134 6.494855 6.989307 12.489337 11.635711 12.827798 14.307770 4.940494 2.470271 1.757841 0.000000 C13H22N6O2 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 0 272.1780999999998 AuxInfo=1/0/N:9,10,11,13,14,17,18,12,15,16,19,20,21,8,5,6,7,3,4,2,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,17.2,20.1/rA:43OO1NNNNN2NCCCCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s4;s3;s3;s4s5;s12;s1s13;s1s14;s5s6s16;s2s7s16;s6s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s5;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8068825 0.1034391 0.0973568 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= 14535 NPrTT= 73660 LenC2= 11904 LenP2D= 37306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.40D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -985.837787835112 -984.843109564146 0.994678270966 -985.837137605067 -0.994028040921 -986.222092426420 -0.384954821352 -986.228336343018 -0.006243916599 -986.236601876476 -0.008265533458 -986.237380854853 -0.000778978377 -986.238328983187 -0.000948128334 -986.238524472852 -0.000195489665 -986.238559007814 -0.000034534962 -986.238563926842 -0.000004919028 -986.238746497815 -0.000182570973 -986.238746678687 -0.000000180873 -986.238746825028 -0.000000146340 -986.238746943675 -0.000000118647 -986.238746979848 -0.000000036174 -986.238746982823 -0.000000002975 -986.238746982918 -0.000000000095 -986.238746983010 -0.000000000092 -986.238746982969 0.000000000041 -986.238746983 20 9.815899633036e+02 -5.651015928376e+03 2.008011228727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713545. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.73D+02 1.22D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 8.62D+01 1.60D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.22D-01 6.03D-02. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.84D-04 1.18D-03. 76 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.90D-08 1.67D-05. 8 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.57D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 7.56D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 602 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.413 -1.597 189.521 -2.337 8.845 130.033 360.158 -46.790 412.939 -12.848 36.758 216.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3723.100S 2018-02-16T23:48:15.000+01:00 -18.75530 -18.70438 -14.06327 -14.03128 -14.03015 -13.99499 -13.99310 -13.97605 -10.02607 -9.99268 -9.97497 -9.96463 -9.93700 -9.93609 -9.92285 -9.92119 -9.92093 -9.91984 -9.91883 -9.90508 -9.89485 -0.94585 -0.92892 -0.90635 -0.89225 -0.84786 -0.83891 -0.81697 -0.80221 -0.72057 -0.70427 -0.69568 -0.64854 -0.62738 -0.61773 -0.58938 -0.58417 -0.58143 -0.54555 -0.53221 -0.52977 -0.51008 -0.49696 -0.47252 -0.46725 -0.44918 -0.44383 -0.43671 -0.42468 -0.42148 -0.41793 -0.41342 -0.40716 -0.40478 -0.39024 -0.38219 -0.37398 -0.36015 -0.35314 -0.34629 -0.34162 -0.33249 -0.32242 -0.31926 -0.31592 -0.31293 -0.30980 -0.30573 -0.30027 -0.28630 -0.25350 -0.23808 -0.21280 -0.20634 -0.20009 -0.18714 -0.17564 -0.17330 -0.16507 -0.04298 -0.02677 0.02622 0.04780 0.05460 0.06119 0.07313 0.07810 0.08405 0.09326 0.09534 0.09782 0.10649 0.10750 0.11807 0.12129 0.12598 0.13028 0.13283 0.14245 0.14834 0.15117 0.15519 0.16116 0.16532 0.16727 0.17258 0.17516 0.17967 0.18605 0.19049 0.19093 0.19721 0.20012 0.20555 0.20811 0.21429 0.21743 0.22737 0.23189 0.23220 0.23744 0.24583 0.25556 0.26248 0.26575 0.28050 0.28750 0.29112 0.30116 0.30654 0.31461 0.31835 0.32470 0.32783 0.33491 0.33877 0.34155 0.34329 0.35823 0.36675 0.36801 0.37255 0.37751 0.37964 0.38376 0.39423 0.39879 0.40448 0.41317 0.42526 0.42743 0.43331 0.43601 0.45317 0.45915 0.46952 0.48493 0.48586 0.49642 0.50007 0.51619 0.52726 0.54106 0.54382 0.55298 0.56290 0.58530 0.61093 0.62021 0.62759 0.64965 0.67964 0.68239 0.69940 0.72243 0.72649 0.73180 0.75541 0.76676 0.79730 0.80706 0.81532 0.82690 0.83962 0.84741 0.85283 0.87133 0.87712 0.88057 0.89931 0.90272 0.90526 0.92310 0.92836 0.93245 0.95339 0.95517 0.96431 0.97807 0.98738 1.00703 1.01865 1.03378 1.03879 1.05150 1.05570 1.07475 1.08491 1.10274 1.10561 1.11745 1.12783 1.13415 1.14592 1.16577 1.17073 1.19408 1.20277 1.21962 1.22399 1.28005 1.29992 1.31655 1.34961 1.42327 1.42745 1.48817 1.50893 1.51807 1.54014 1.60851 1.71174 1.75266 22.35826 22.43158 22.46696 22.52390 22.55424 22.55738 22.57385 22.59617 22.62699 22.64511 22.65819 22.67862 22.72709 31.42806 31.46804 31.53208 31.53480 31.54485 31.55841 41.52688 41.60084 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 43 O O N N N N N N 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 H H H H H H -0.245496 -0.254235 -0.098110 -0.098721 -0.372908 -0.428956 -0.040547 -0.625542 -0.456955 -0.363958 -0.320814 -0.442133 -0.343785 -0.336308 -0.401997 0.083999 -0.323169 -0.318827 0.219843 -0.040935 0.137526 0.224504 0.231209 0.196533 0.201654 0.211307 0.194772 0.265091 0.210108 0.195617 0.217489 0.206909 0.190285 0.220867 0.227639 0.217356 0.189925 0.189949 0.213328 0.300292 0.309569 0.351180 0.306445 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 O O N N N N N N C C C C C C C C C C C C C -0.245496 -0.254235 -0.098110 -0.098721 -0.072617 -0.119387 -0.040547 0.032083 -0.001242 0.034229 0.085265 0.033066 0.069322 0.060886 0.046510 0.083999 0.084112 0.084450 0.219843 -0.040935 0.137526 0.00000 1.21349576e+00 -3.53281030e+00 -1.24488471e-01 2.49412696e+02 -1.59671966e+00 1.89521063e+02 -2.33678142e+00 8.84477007e+00 1.30032896e+02 -9.7025 -3.2149 0.0004 0.0006 0.0007 6.3597 21.7588 22.8529 39.4960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6462 22.8379 39.2807 49.7407 71.5466 100.4549 118.6072 137.0750 178.9000 184.8994 218.1741 220.7581 242.7278 250.2977 264.0643 271.4690 300.8556 315.4122 325.8333 355.0862 368.6633 382.5143 400.6103 430.3970 469.0940 474.6437 506.4445 516.6004 524.3907 533.8369 548.7611 581.7259 584.1394 611.1909 657.1738 675.5882 695.8827 729.6038 749.5864 785.2036 806.4063 820.3133 839.3200 841.1830 886.3711 907.2829 940.8048 944.2314 977.5555 984.7805 1024.0548 1026.9345 1028.9337 1051.3847 1056.6193 1073.9951 1076.1769 1096.0457 1099.6611 1116.1845 1127.6493 1139.3282 1155.2971 1171.7265 1189.4889 1191.9513 1210.2735 1217.6022 1237.2543 1240.8918 1260.0014 1266.3923 1278.8456 1283.1818 1292.0129 1300.8199 1320.1745 1328.3055 1339.1967 1342.0111 1359.0409 1365.6553 1370.6838 1384.5209 1386.2639 1397.4035 1439.2098 1442.4690 1446.5730 1449.6234 1455.4982 1457.5684 1459.7680 1463.7265 1473.8165 1475.2048 1482.9891 1561.9817 1586.5410 1630.4695 1677.4098 2841.2774 2851.1819 2856.6122 2868.4575 2880.0848 2891.3337 2950.2836 2954.9123 2992.1170 3001.2083 3003.5921 3021.6385 3038.4690 3039.1128 3054.8854 3065.3965 3079.6126 3084.6701 3469.0385 3529.5500 3546.6968 3698.2748 4.8862 5.3091 3.4176 5.2840 3.5869 4.2187 3.4997 4.2035 3.1342 6.9782 3.1550 2.4798 1.9575 1.8717 1.9121 1.8266 3.5171 2.4334 2.7722 2.1465 3.6845 3.1070 2.1745 5.3457 2.8140 3.4609 2.3840 2.4215 1.3519 7.0877 1.2762 3.5293 2.1747 6.1580 4.2548 3.8734 5.1321 2.3481 7.7325 2.1209 3.9960 2.4437 3.0404 1.7551 1.9558 2.2719 3.9588 2.3094 1.8851 2.0337 2.4422 2.1997 2.2845 2.3630 2.2417 2.5607 3.3175 2.8884 2.2278 2.5385 2.8620 2.7955 3.3678 2.4736 1.0658 1.2319 1.3925 2.6772 2.7160 1.3161 1.3845 1.2955 1.5580 1.5411 1.2884 1.2656 1.2649 1.2974 1.4725 1.2545 1.4409 1.4617 1.2722 1.4884 1.8475 1.4050 2.5077 1.0828 1.0814 1.0959 2.0798 1.0938 1.1028 1.1718 1.1990 1.1665 1.1296 7.4741 1.7265 2.2162 7.0737 1.0706 1.0716 1.0706 1.0688 1.0694 1.0697 1.0669 1.0668 1.0672 1.0897 1.0811 1.0893 1.0887 1.0872 1.1006 1.0918 1.0962 1.0971 1.0754 1.0769 1.0458 1.1046 0.0011 0.0016 0.0031 0.0077 0.0108 0.0251 0.0290 0.0465 0.0591 0.1406 0.0885 0.0712 0.0679 0.0691 0.0786 0.0793 0.1876 0.1426 0.1734 0.1595 0.2950 0.2679 0.2056 0.5834 0.3648 0.4594 0.3603 0.3808 0.2190 1.1901 0.2264 0.7037 0.4372 1.3553 1.0826 1.0416 1.4643 0.7364 2.5599 0.7704 1.5310 0.9689 1.2619 0.7317 0.9053 1.1019 2.0645 1.2131 1.0614 1.1620 1.5089 1.3668 1.4250 1.5390 1.4746 1.7403 2.2638 2.0444 1.5873 1.8633 2.1442 2.1380 2.6484 2.0009 0.8885 1.0312 1.2017 2.3385 2.4496 1.1940 1.2950 1.2241 1.5012 1.4950 1.2671 1.2618 1.2989 1.3487 1.5560 1.3312 1.5680 1.6061 1.4082 1.6810 2.0918 1.6165 3.0604 1.3274 1.3332 1.3568 2.5959 1.3691 1.3846 1.4792 1.5344 1.4957 1.4636 10.7439 2.5605 3.4713 11.7267 5.0920 5.1327 5.1475 5.1814 5.2262 5.2688 5.4713 5.4883 5.6295 5.7831 5.7465 5.8598 5.9222 5.9162 6.0517 6.0447 6.1255 6.1503 7.6252 7.9039 7.7506 8.9015 0.8131 4.1016 0.6685 3.1981 1.1241 0.4702 5.7645 1.4725 5.9128 4.7165 4.5532 1.7206 2.2444 17.3246 14.4118 80.4220 2.1815 22.7144 9.5403 11.0327 3.8005 1.6418 1.4600 4.6578 3.1372 46.0971 113.9892 137.7522 177.0399 5.3395 75.7452 11.8634 10.9050 18.9484 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