Gaussian 09 GINC-KIMIK2024 CBGUSER 000244890 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:44NN2CCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s7;s4;s1;s1;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s2;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10901.inp" -scrdir="/scratch/" chk=000244890.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 000244890 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 3 10 11 5 38 4 5 6 9 19 20 7 12 13 8 21 22 14 23 24 25 26 27 28 29 30 31 32 33 15 34 16 35 17 36 37 18 39 18 40 41 42 43 44 1.5078 1.4917 1.4981 1.2849 1.0175 1.5651 1.5517 1.5392 1.5249 1.1109 1.1071 1.527 1.4051 1.4019 1.5338 1.1091 1.1083 1.534 1.1066 1.1153 1.0935 1.1024 1.1009 1.1056 1.0983 1.1018 1.1029 1.1022 1.1001 1.3967 1.0907 1.3986 1.0892 1.5268 1.1078 1.1079 1.3985 1.0887 1.3971 1.0887 1.096 1.0962 1.096 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 5 1 1 1 4 4 5 3 3 3 9 9 19 2 2 3 3 3 12 5 5 5 8 8 21 7 7 7 14 14 23 4 4 4 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 6 6 15 6 6 16 8 8 8 17 17 36 12 12 18 13 13 18 14 14 14 41 41 42 15 15 16 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 10 11 11 38 4 5 6 5 6 6 9 19 20 19 20 20 3 7 7 12 13 13 8 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 17 36 37 36 37 37 18 39 39 18 40 40 41 42 43 42 43 43 16 44 44 114.8788 111.9054 108.3598 118.7018 107.2566 114.3679 111.0491 105.1085 111.5108 107.4489 112.8753 109.2704 109.3804 109.0345 110.0706 105.9723 122.9744 122.8141 114.2111 119.7076 121.5302 118.7201 111.3167 111.4353 109.1096 109.7737 110.4857 104.5134 111.6145 110.364 109.3048 109.7639 110.0414 105.5764 111.5271 110.8299 111.6145 107.7756 107.9064 106.9819 109.3155 115.1421 108.727 109.0956 105.8354 108.3159 110.0132 107.9822 114.7471 106.8115 108.5523 108.4348 120.6803 120.0517 119.2673 120.6005 120.5135 118.8853 111.5895 109.9316 109.9257 109.7499 109.6814 105.7989 120.1899 119.8465 119.9636 120.2863 119.7389 119.9747 111.7174 111.6644 111.1637 107.3502 107.3541 107.3516 119.5203 120.2124 120.2672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 38 38 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 3 19 19 19 20 20 20 2 2 2 3 3 3 3 3 13 13 3 3 12 12 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 34 34 6 6 35 35 8 8 8 36 36 36 37 37 37 12 12 39 39 13 13 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 5 6 4 5 6 28 29 30 28 29 30 31 32 33 31 32 33 3 7 9 19 20 9 19 20 9 19 20 2 7 2 7 2 7 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 8 21 22 8 21 22 15 34 15 34 16 35 16 35 14 23 24 14 23 24 14 23 24 17 36 37 17 36 37 17 36 37 18 39 18 39 18 40 18 40 41 42 43 41 42 43 41 42 43 16 44 16 44 15 44 15 44 -173.2398 -57.1151 64.6899 62.6564 178.7811 -59.4138 65.23 -57.9616 -179.674 -168.8117 67.9968 -53.7157 -53.6632 -169.8845 69.0715 178.6599 62.4386 -58.6053 -177.9126 1.8599 66.2277 -55.2719 -170.8664 -55.8707 -177.3703 67.0351 -171.9906 66.5098 -49.0848 0.2472 -179.5431 117.6091 -62.1812 -123.5104 56.6993 -84.8708 92.7388 155.569 -26.8213 40.8885 -141.5018 -161.9101 -41.8302 77.3054 -40.2772 79.8027 -161.0617 75.5693 -164.3507 -45.2152 -60.4301 176.6586 61.7637 119.3606 -3.5507 -118.4457 178.1863 -1.5096 0.5095 -179.1864 -178.2125 1.4796 -0.5799 179.1122 -171.7875 65.866 -49.8245 -47.9282 -170.2747 74.0348 66.8179 -55.5286 -171.219 -179.2052 -57.1957 58.8764 -56.5149 65.4946 -178.4333 59.2574 -178.7331 -62.6611 -0.1096 179.9861 179.5887 -0.3156 0.2518 -179.84 -179.4452 0.4629 60.3457 -59.8934 -179.7543 -61.7685 177.9925 58.1315 -177.595 62.1659 -57.695 -0.2276 179.9087 179.6767 -0.1871 0.1573 -179.9791 -179.7507 0.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64002 LenC2= 11928 LenP2D= 38475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.48D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00252 0.00317 0.00387 0.00412 0.00442 0.00508 0.00690 0.00863 0.00966 0.01547 0.01624 0.01880 0.02045 0.02082 0.02106 0.02114 0.02119 0.02120 0.02124 0.02303 0.02595 0.03395 0.03508 0.03521 0.03803 0.04314 0.04766 0.04801 0.04826 0.05343 0.05498 0.05545 0.05554 0.05636 0.06632 0.06780 0.07339 0.07428 0.07585 0.07668 0.08289 0.08371 0.08496 0.09015 0.09502 0.11983 0.12221 0.12607 0.12990 0.15178 0.15512 0.15671 0.15991 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16019 0.16023 0.16061 0.16160 0.16253 0.17490 0.19649 0.21437 0.21837 0.21925 0.22001 0.22006 0.22224 0.23364 0.23794 0.24923 0.25917 0.27117 0.27775 0.28831 0.29025 0.29175 0.29555 0.29813 0.29873 0.31239 0.31633 0.32066 0.32436 0.32705 0.32792 0.32821 0.32842 0.32927 0.32960 0.32977 0.33305 0.33359 0.33399 0.33485 0.33538 0.33620 0.33888 0.34109 0.34122 0.34200 0.34459 0.34723 0.34938 0.34962 0.35012 0.35117 0.36507 0.39481 0.40575 0.41798 0.42069 0.43491 0.45565 0.45787 0.45978 0.46538 0.68669 RFO step: Lambda=-2.39081574D-07. 1 2 3 0.00140949 0.00000133 0.00000000 0.00000101 0.00000006 0.00000006 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 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 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 2.84318 2.79683 2.79424 2.47213 1.97489 2.97307 2.93405 2.94400 2.91480 2.08666 2.09053 2.90931 2.69028 2.68460 2.93250 2.08705 2.09802 2.92038 2.09690 2.09491 2.08997 2.08431 2.08547 2.07684 2.10947 2.08940 2.08414 2.08775 2.11053 2.66530 2.07269 2.67187 2.06884 2.91725 2.09644 2.09537 2.67292 2.07134 2.66964 2.07167 2.09066 2.09063 2.08876 2.07055 2.04408 2.01075 1.93318 1.94728 1.89961 1.97413 1.91136 1.82066 1.95459 1.90293 1.99040 1.90853 1.89325 1.89702 1.92608 1.84277 2.10970 2.14357 2.02903 2.08415 2.14240 2.05122 1.98308 1.93210 1.88385 1.91516 1.89544 1.84870 1.96015 1.91934 1.91196 1.90466 1.90971 1.85502 1.92644 1.93032 1.95083 1.90198 1.88888 1.86348 1.91016 1.98288 1.88647 1.91808 1.88024 1.88290 1.94519 1.88473 1.98912 1.87050 1.89156 1.87801 2.12058 2.08219 2.08041 2.11509 2.10134 2.06668 1.96805 1.90584 1.90598 1.91324 1.91307 1.85415 2.09811 2.08899 2.09609 2.10273 2.08639 2.09405 1.93820 1.93834 1.94442 1.87820 1.88104 1.88084 2.07863 2.10258 2.10197 -3.01202 -0.99710 1.12915 0.95088 2.96580 -1.19113 0.91254 -1.23848 2.95574 -3.01618 1.11599 -0.97298 -1.03851 -3.08852 1.10917 2.87405 0.82403 -1.26147 -3.08898 0.00570 0.98344 -1.14429 3.13737 -1.12845 3.02701 1.02548 3.09922 0.97149 -1.03003 -0.15817 3.02738 1.90333 -1.19430 -2.28915 0.89640 -1.41830 1.60882 2.75590 -0.50017 0.75015 -2.50591 -3.05198 -0.94581 1.12797 -0.91793 1.18825 -3.02115 1.09516 -3.08185 -1.00807 -1.01725 3.10175 1.08582 2.07945 -0.08474 -2.10067 3.03964 -0.10718 0.00659 -3.14023 -3.03497 0.11975 -0.00582 -3.13428 3.06888 0.94424 -1.08842 -1.04096 3.11758 1.08492 0.97236 -1.15229 3.09824 3.13367 -1.01815 1.00242 -1.01652 1.11484 3.13541 1.00651 3.13786 -1.12475 -0.00392 3.13649 -3.14028 0.00012 0.00239 -3.13569 3.13111 -0.00697 1.04147 -1.04787 3.13847 -1.08572 3.10812 1.01128 -3.11446 1.07938 -1.01746 0.00025 3.13951 -3.14015 -0.00090 0.00050 -3.13876 3.13857 -0.00069 0.00008 0.00009 0.00002 0.00003 0.00004 -0.00009 0.00007 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00008 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00004 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00004 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00007 -0.00006 0.00000 -0.00005 0.00001 0.00003 -0.00002 -0.00008 0.00000 0.00007 -0.00004 -0.00002 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 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0.00001 0.00000 0.00021 0.00018 0.00010 0.00008 0.00005 -0.00008 0.00010 -0.00021 0.00004 0.00002 0.00008 0.00002 0.00009 0.00004 0.00003 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00005 0.00002 -0.00004 0.00004 0.00002 -0.00003 -0.00001 0.00003 0.00008 0.00000 0.00003 0.00004 0.00002 0.00001 0.00000 0.00004 0.00003 0.00008 0.00003 0.00003 0.00003 0.00003 0.00002 0.00001 -0.00021 -0.00029 -0.00019 0.00000 0.00015 -0.00006 -0.00034 -0.00005 0.00030 0.00003 0.00003 -0.00007 0.00019 -0.00011 -0.00008 -0.00004 0.00013 -0.00005 0.00006 -0.00001 -0.00005 0.00003 -0.00010 0.00014 -0.00014 0.00013 -0.00005 0.00006 0.00008 -0.00011 -0.00013 0.00006 0.00004 -0.00012 0.00004 -0.00007 0.00005 0.00020 -0.00008 0.00003 -0.00009 -0.00007 0.00007 0.00008 -0.00002 0.00006 -0.00012 -0.00010 0.00008 -0.00002 0.00010 0.00003 0.00003 -0.00007 0.00004 -0.00006 0.00002 0.00001 -0.00005 0.00000 0.00007 -0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00006 0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00017 -0.00051 -0.00007 0.00051 0.00018 0.00061 -0.00016 -0.00021 -0.00008 -0.00079 -0.00084 -0.00071 0.00010 0.00003 0.00005 0.00061 0.00054 0.00056 -0.00052 0.00045 -0.00030 -0.00059 -0.00047 -0.00028 -0.00057 -0.00045 -0.00041 -0.00070 -0.00058 0.00023 -0.00068 0.00009 -0.00082 -0.00001 -0.00092 0.00045 0.00049 0.00052 0.00056 0.00079 0.00083 -0.00222 -0.00221 -0.00234 -0.00202 -0.00201 -0.00214 -0.00207 -0.00207 -0.00219 0.00064 0.00088 0.00091 0.00156 0.00180 0.00183 0.00008 0.00004 0.00004 0.00000 -0.00008 -0.00008 -0.00003 -0.00004 0.00099 0.00106 0.00103 0.00077 0.00085 0.00082 0.00070 0.00078 0.00075 0.00053 0.00059 0.00057 0.00057 0.00064 0.00062 0.00058 0.00064 0.00062 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00007 0.00001 0.00007 0.00043 0.00040 0.00042 0.00043 0.00040 0.00042 0.00040 0.00037 0.00039 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00007 0.00018 0.00018 0.00007 0.00007 0.00007 -0.00012 0.00012 -0.00016 0.00004 0.00002 0.00007 0.00001 0.00012 0.00006 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00000 0.00004 -0.00003 0.00005 -0.00003 0.00006 0.00003 0.00001 -0.00002 0.00005 0.00008 0.00000 0.00005 0.00004 0.00002 0.00002 0.00001 0.00006 0.00003 0.00008 0.00004 0.00005 0.00004 0.00004 0.00003 0.00014 -0.00018 -0.00007 -0.00024 -0.00006 0.00013 0.00000 -0.00046 -0.00007 0.00044 -0.00006 -0.00011 -0.00003 0.00023 -0.00002 -0.00001 -0.00005 0.00015 -0.00004 0.00011 -0.00002 -0.00009 0.00008 -0.00007 0.00006 -0.00008 0.00007 -0.00006 0.00004 0.00006 -0.00007 -0.00012 0.00005 0.00005 -0.00010 -0.00011 0.00001 0.00008 0.00015 -0.00001 0.00008 -0.00009 0.00000 0.00002 0.00004 -0.00003 0.00012 -0.00013 -0.00009 0.00007 -0.00001 0.00005 0.00005 0.00003 -0.00008 0.00006 -0.00007 0.00002 -0.00002 -0.00003 0.00000 0.00008 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00007 0.00002 0.00003 0.00003 -0.00002 0.00004 -0.00002 -0.00020 -0.00073 -0.00007 -0.00004 -0.00058 0.00008 -0.00052 -0.00054 -0.00044 -0.00073 -0.00074 -0.00064 0.00031 0.00023 0.00031 0.00035 0.00028 0.00036 -0.00081 0.00067 0.00022 0.00005 0.00013 0.00036 0.00018 0.00027 0.00014 -0.00004 0.00005 0.00090 -0.00050 0.00060 -0.00079 0.00049 -0.00091 0.00034 0.00032 0.00046 0.00044 0.00079 0.00078 -0.00058 -0.00062 -0.00070 -0.00059 -0.00063 -0.00071 -0.00048 -0.00052 -0.00060 0.00126 0.00136 0.00144 0.00268 0.00278 0.00286 0.00007 -0.00001 0.00008 0.00001 -0.00006 -0.00002 -0.00007 -0.00003 0.00063 0.00071 0.00066 0.00052 0.00061 0.00056 0.00045 0.00054 0.00049 0.00032 0.00038 0.00037 0.00034 0.00040 0.00039 0.00035 0.00041 0.00040 -0.00003 -0.00007 0.00004 0.00000 0.00001 0.00008 -0.00003 0.00004 0.00051 0.00048 0.00051 0.00051 0.00048 0.00051 0.00047 0.00044 0.00047 -0.00003 0.00001 0.00001 0.00005 0.00004 0.00000 -0.00003 -0.00007 2.84335 2.79701 2.79430 2.47221 1.97497 2.97295 2.93417 2.94384 2.91484 2.08668 2.09060 2.90932 2.69040 2.68466 2.93249 2.08708 2.09801 2.92039 2.09693 2.09491 2.09001 2.08428 2.08552 2.07681 2.10952 2.08943 2.08415 2.08772 2.11058 2.66538 2.07269 2.67192 2.06889 2.91727 2.09646 2.09538 2.67298 2.07138 2.66972 2.07171 2.09070 2.09067 2.08880 2.07059 2.04422 2.01057 1.93311 1.94705 1.89955 1.97426 1.91137 1.82020 1.95452 1.90337 1.99033 1.90843 1.89322 1.89725 1.92607 1.84277 2.10964 2.14372 2.02899 2.08426 2.14237 2.05114 1.98315 1.93203 1.88391 1.91508 1.89551 1.84864 1.96019 1.91940 1.91190 1.90454 1.90976 1.85506 1.92634 1.93021 1.95083 1.90206 1.88903 1.86347 1.91024 1.98279 1.88646 1.91809 1.88028 1.88287 1.94531 1.88460 1.98903 1.87057 1.89155 1.87806 2.12062 2.08222 2.08033 2.11514 2.10127 2.06670 1.96803 1.90581 1.90598 1.91331 1.91304 1.85416 2.09810 2.08897 2.09611 2.10274 2.08641 2.09403 1.93822 1.93832 1.94436 1.87822 1.88107 1.88087 2.07861 2.10262 2.10196 -3.01222 -0.99783 1.12908 0.95084 2.96522 -1.19105 0.91202 -1.23902 2.95530 -3.01691 1.11524 -0.97362 -1.03820 -3.08829 1.10948 2.87440 0.82431 -1.26111 -3.08979 0.00637 0.98366 -1.14424 3.13750 -1.12809 3.02719 1.02575 3.09935 0.97145 -1.02999 -0.15727 3.02688 1.90394 -1.19509 -2.28866 0.89549 -1.41796 1.60914 2.75636 -0.49972 0.75094 -2.50514 -3.05257 -0.94643 1.12727 -0.91852 1.18762 -3.02187 1.09468 -3.08237 -1.00867 -1.01599 3.10311 1.08726 2.08212 -0.08196 -2.09781 3.03971 -0.10719 0.00667 -3.14023 -3.03503 0.11973 -0.00588 -3.13430 3.06951 0.94495 -1.08776 -1.04044 3.11819 1.08548 0.97281 -1.15175 3.09873 3.13399 -1.01777 1.00279 -1.01618 1.11524 3.13581 1.00686 3.13828 -1.12434 -0.00395 3.13642 -3.14024 0.00012 0.00240 -3.13561 3.13108 -0.00694 1.04198 -1.04739 3.13898 -1.08521 3.10861 1.01179 -3.11399 1.07983 -1.01699 0.00022 3.13951 -3.14014 -0.00085 0.00054 -3.13875 3.13853 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000023 0.006584 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.594237e-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 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 3 10 11 5 38 4 5 6 9 19 20 7 12 13 8 21 22 14 23 24 25 26 27 28 29 30 31 32 33 15 34 16 35 17 36 37 18 39 18 40 41 42 43 44 1.5045 1.48 1.4786 1.3082 1.0451 1.5733 1.5526 1.5579 1.5424 1.1042 1.1063 1.5395 1.4236 1.4206 1.5518 1.1044 1.1102 1.5454 1.1096 1.1086 1.106 1.103 1.1036 1.099 1.1163 1.1057 1.1029 1.1048 1.1168 1.4104 1.0968 1.4139 1.0948 1.5437 1.1094 1.1088 1.4144 1.0961 1.4127 1.0963 1.1063 1.1063 1.1053 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 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 3 3 10 5 1 1 1 4 4 5 3 3 3 9 9 19 2 2 3 3 3 12 5 5 5 8 8 21 7 7 7 14 14 23 4 4 4 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 6 6 15 6 6 16 8 8 8 17 17 36 12 12 18 13 13 18 14 14 14 41 41 42 15 15 16 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 10 11 11 38 4 5 6 5 6 6 9 19 20 19 20 20 3 7 7 12 13 13 8 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 17 36 37 36 37 37 18 39 39 18 40 40 41 42 43 42 43 43 16 44 44 117.1174 115.2075 110.7628 111.5712 108.8399 113.1094 109.5131 104.316 111.9897 109.0298 114.0414 109.3508 108.4752 108.6912 110.3564 105.5832 120.8768 122.8176 116.2549 119.413 122.7503 117.5264 113.6218 110.701 107.9366 109.7308 108.6009 105.9225 112.3085 109.9699 109.5475 109.1292 109.4183 106.2847 110.377 110.599 111.7742 108.9753 108.225 106.7696 109.4442 113.6105 108.0866 109.8977 107.7298 107.8824 111.4513 107.9869 113.9681 107.1719 108.3786 107.6018 121.5001 119.3006 119.1987 121.1855 120.398 118.4123 112.7611 109.1967 109.2048 109.6203 109.611 106.2351 120.2126 119.6905 120.0969 120.4777 119.5416 119.9804 111.0507 111.0588 111.4073 107.6129 107.7756 107.7644 119.0967 120.469 120.4343 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 38 38 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 3 19 19 19 20 20 20 2 2 2 3 3 3 3 3 13 13 3 3 12 12 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 34 34 6 6 35 35 8 8 8 36 36 36 37 37 37 12 12 39 39 13 13 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 4 5 6 4 5 6 28 29 30 28 29 30 31 32 33 31 32 33 3 7 9 19 20 9 19 20 9 19 20 2 7 2 7 2 7 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 8 21 22 8 21 22 15 34 15 34 16 35 16 35 14 23 24 14 23 24 14 23 24 17 36 37 17 36 37 17 36 37 18 39 18 39 18 40 18 40 41 42 43 41 42 43 41 42 43 16 44 16 44 15 44 15 -172.5759 -57.1296 64.6956 54.4817 169.9279 -68.2469 52.2848 -70.9595 169.3515 -172.8143 63.9414 -55.7476 -59.502 -176.9592 63.5506 164.6707 47.2135 -72.2767 -176.9856 0.3265 56.3468 -65.5631 179.7581 -64.6554 173.4347 58.7559 177.572 55.6622 -59.0166 -9.0626 173.4561 109.0528 -68.4285 -131.1587 51.36 -81.2624 92.1787 157.9015 -28.6574 42.9806 -143.5783 -174.8658 -54.191 64.6281 -52.5934 68.0815 -173.0994 62.7479 -176.5773 -57.7582 -58.2842 177.717 62.213 119.1435 -4.8553 -120.3593 174.1587 -6.141 0.3778 -179.922 -173.8909 6.8614 -0.3332 -179.5809 175.834 54.1008 -62.3619 -59.6427 178.6241 62.1615 55.7119 -66.0213 177.5161 179.5463 -58.3359 57.4344 -58.2422 63.8756 179.646 57.6686 179.7864 -64.4432 -0.2244 179.7076 -179.925 0.007 0.137 -179.6619 179.3993 -0.3996 59.672 -60.0388 179.821 -62.207 178.0823 57.942 -178.4453 61.844 -58.2963 0.0143 179.8804 -179.9174 -0.0513 0.0286 -179.8376 179.8266 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:44NN2CCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s7;s4;s1;s1;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s2;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.888268 0.000000 1.507818 2.495773 0.000000 2.474472 3.467621 1.565058 0.000000 2.571332 1.284919 1.551650 2.474460 0.000000 2.511913 3.524691 1.539180 2.566137 2.491780 0.000000 3.935940 2.471706 2.585098 2.990807 1.527006 2.969280 0.000000 4.888716 3.068937 3.664795 3.572169 2.527295 4.366407 1.533824 0.000000 3.033666 3.468416 2.574933 1.524928 2.901993 3.926784 3.512544 3.511457 0.000000 1.491733 2.952247 2.528105 3.852367 3.075059 3.075583 4.503751 5.584238 4.361899 0.000000 1.498127 4.375812 2.490659 2.943367 3.896867 2.970793 5.075442 6.055071 3.684177 2.424357 0.000000 3.297662 3.633554 2.546922 3.838969 2.871114 1.405071 3.229699 4.757403 5.056856 3.230911 3.935790 0.000000 3.389178 4.846370 2.567323 2.922873 3.725832 1.401887 3.938252 5.212144 4.440411 4.145578 3.249798 2.415071 0.000000 6.217814 4.542481 4.859165 4.579325 3.888076 5.253814 2.537574 1.534022 4.651676 6.956195 7.254686 5.590662 5.852240 0.000000 4.530398 4.986922 3.838929 4.969897 4.220520 2.434657 4.313094 5.836480 6.306139 4.369994 4.883136 1.396672 2.791533 6.427980 0.000000 4.598667 5.929804 3.853156 4.302421 4.843104 2.432612 4.866185 6.212708 5.824410 5.084884 4.350582 2.789204 1.398617 6.656249 2.415148 0.000000 7.313593 5.504282 6.064668 5.591757 5.055307 6.652318 3.895782 2.531371 5.303742 8.102545 8.366083 7.057047 7.235052 1.526775 7.943991 8.102230 0.000000 5.072148 5.993193 4.355484 5.161406 5.047312 2.816840 5.027000 6.488336 6.634265 5.183965 5.062145 2.422959 2.424650 6.919716 1.398450 1.397103 8.430635 0.000000 2.666876 4.402078 2.197978 1.110906 3.455391 2.860681 4.020125 4.654633 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1.17434 0.81395 0.75251 0.52973 0.83784 0.86808 0.93167 0.15152 0.08692 0.23328 1.17433 0.81397 0.75075 0.54289 0.83300 0.87339 0.93175 0.13710 0.12793 0.19808 1.17428 0.81426 0.72436 0.60410 0.86979 0.88308 0.90897 0.05587 0.14119 0.18190 1.17437 0.81406 0.75284 0.53570 0.82653 0.86970 0.92949 0.14110 0.14347 0.08899 1.17437 0.81407 0.75243 0.53651 0.82981 0.86451 0.93025 0.18192 0.09989 0.09433 1.17422 0.81433 0.72618 0.67524 0.87735 0.92087 0.92186 0.14355 0.22672 0.23061 1.17438 0.81412 0.75441 0.52879 0.83517 0.87646 0.91266 0.19968 0.17660 -0.02533 0.51637 0.28981 0.51584 0.26761 0.51223 0.25825 0.51026 0.25865 0.51523 0.29225 0.51370 0.29046 0.51646 0.27116 0.50533 0.22620 0.51856 0.26928 0.50320 0.20036 0.51795 0.26331 0.51496 0.27657 0.51790 0.26738 0.51421 0.25692 0.51532 0.26146 0.52030 0.20617 0.52147 0.23975 0.51445 0.28849 0.51463 0.28332 0.51172 0.26842 0.52016 0.24938 0.52018 0.25135 0.51496 0.27018 0.51469 0.26941 0.51520 0.26339 0.51983 0.24777 -0.3129 2.1268 -0.9074 2.3334 -106.7960 -115.5455 -106.9120 -0.8612 -2.7537 4.9644 2.9552 -5.7943 2.8391 -0.8612 -2.7537 4.9644 29.5663 27.2365 1.0431 35.8929 13.8484 4.5428 15.9929 11.6531 -4.0703 -2.1930 -4184.8692 -1962.7072 -935.5466 97.1204 -135.3104 66.6049 62.0515 -115.4202 55.0711 -932.9963 -806.6898 -478.1674 -3.1629 -12.0863 33.5667 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 0 220.18459999999993 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:44NN2CCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s7;s4;s1;s1;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s2;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833439 0.000000 1.504544 2.491343 0.000000 2.503524 3.395564 1.573281 0.000000 2.551085 1.308196 1.552634 2.468585 0.000000 2.501306 3.615228 1.557896 2.595720 2.532801 0.000000 3.948892 2.502921 2.625958 3.092099 1.539538 3.008734 0.000000 4.983974 3.134577 3.741768 3.682498 2.587063 4.411648 1.551813 0.000000 3.001923 3.439783 2.613736 1.542446 3.019691 3.986650 3.808046 3.908238 0.000000 1.480019 2.982396 2.546386 3.881189 3.083611 3.086331 4.492574 5.665441 4.347146 0.000000 1.478646 4.286867 2.518933 2.945218 3.888320 3.088235 5.141589 6.146632 3.461295 2.434839 0.000000 3.260377 3.802455 2.575300 3.888328 2.943600 1.423633 3.258572 4.806116 5.158697 3.200308 4.038745 0.000000 3.401557 4.944664 2.615303 2.999506 3.798460 1.420630 4.050022 5.308826 4.509433 4.157973 3.399724 2.431934 0.000000 6.378818 4.561993 5.027964 4.912962 3.955793 5.369890 2.572360 1.545397 5.276395 7.017257 7.489257 5.612004 6.092600 0.000000 4.487421 5.183350 3.885152 5.051441 4.321650 2.472705 4.395327 5.922403 6.429231 4.312131 4.998797 1.410415 2.817722 6.488011 0.000000 4.591489 6.073930 3.912138 4.403399 4.945749 2.469302 5.012287 6.339396 5.921390 5.065042 4.497000 2.811208 1.413893 6.910001 2.437174 0.000000 7.521296 5.572931 6.244487 5.893909 5.158446 6.767821 3.954378 2.572431 5.938308 8.234422 8.604943 7.108543 7.444017 1.543744 8.022628 8.323550 0.000000 5.046926 6.183069 4.419323 5.268586 5.166750 2.866045 5.165476 6.614804 6.760178 5.139014 5.199691 2.449022 2.453783 7.095602 1.414449 1.412713 8.595872 0.000000 2.786808 4.369056 2.201312 1.104213 3.443772 2.799527 4.050918 4.709154 2.165655 4.214564 2.643433 4.211451 2.703879 5.830951 5.190074 4.061189 6.807515 5.138538 0.000000 3.453008 3.761450 2.191371 1.106260 2.655653 2.813028 2.671010 3.092098 2.188627 4.710830 3.967850 4.018724 3.086983 4.095502 5.077323 4.376350 5.077594 5.232527 1.760512 0.000000 4.121394 3.392617 2.643284 2.900593 2.189063 2.588167 1.104418 2.187478 3.957368 4.816002 5.081390 3.014636 3.319840 2.815863 3.960409 4.198175 4.250554 4.476767 3.659605 2.245586 0.000000 4.526137 2.819941 3.337279 4.098562 2.157670 3.421666 1.110223 2.177111 4.843926 4.743199 5.795637 3.188174 4.541352 2.769329 4.168756 5.278680 4.217546 5.131747 5.009124 3.725152 1.767793 0.000000 5.190231 2.851579 4.177051 4.266455 2.800493 5.041163 2.194442 1.109629 4.189066 5.710271 6.468755 5.318318 6.095604 2.177939 6.512729 7.164420 2.799279 7.355062 5.354119 3.896427 3.105295 2.554159 0.000000 4.885769 3.462820 3.679520 3.168496 2.857187 4.529855 2.188208 1.108578 3.177222 5.812665 5.880380 5.222624 5.254810 2.180904 6.378820 6.406857 2.798890 6.907650 4.148801 2.535601 2.535247 3.095009 1.774850 0.000000 3.980117 4.495697 3.564221 2.188669 4.021975 4.778929 4.579013 4.454917 1.105967 5.380193 4.163706 6.043888 5.050772 5.661328 7.239034 6.433004 6.129600 7.414359 2.460940 2.552025 4.590482 5.665517 4.810725 3.529109 0.000000 2.621406 3.527766 2.829637 2.189243 3.390419 4.270863 4.497905 4.749253 1.102970 3.892929 2.931459 5.381892 4.845671 6.200114 6.668747 6.244572 6.887386 7.045135 2.563611 3.104872 4.736556 5.438130 4.873559 4.135467 1.798054 0.000000 3.442431 2.915596 2.928354 2.204521 2.729899 4.367219 3.400778 3.198228 1.103584 4.574392 4.239714 5.346595 5.116220 4.624241 6.684736 6.503320 5.169320 7.189991 3.096604 2.540036 3.810218 4.392028 3.275397 2.505402 1.790111 1.771111 0.000000 2.116889 2.249469 2.752941 4.153769 2.683188 3.407557 4.056620 5.158042 4.502665 1.099015 3.383185 3.279199 4.688151 6.493894 4.480346 5.596877 7.680569 5.521087 4.729138 4.846401 4.598135 4.154165 5.046277 5.458543 5.596874 4.159667 4.461020 0.000000 2.181729 3.756066 2.961937 4.387965 3.626402 2.908583 4.829096 6.178060 5.138607 1.116282 2.779237 2.712660 3.846367 7.398608 3.550884 4.477837 8.729602 4.363433 4.579747 5.116123 4.986987 4.939697 6.338489 6.408727 6.133030 4.783091 5.440075 1.813557 0.000000 2.104518 3.688340 3.458313 4.590184 4.010746 4.104158 5.487660 6.547695 4.798868 1.105661 2.625078 4.266079 5.044058 7.960802 5.289290 5.935928 9.099822 6.050990 4.825614 5.529872 5.855715 5.766577 6.494220 6.621319 5.779428 4.113241 5.064271 1.780564 1.796259 0.000000 2.143714 4.661296 2.802275 2.592027 4.179711 3.536528 5.315232 6.114885 2.909359 3.391284 1.102879 4.717998 3.622309 7.442086 5.695640 4.825476 8.434047 5.749049 2.060197 3.624910 5.184458 6.128276 6.494580 5.656857 3.376714 2.412359 3.867688 4.217079 3.837609 3.562941 0.000000 2.101394 4.779600 3.445069 3.926085 4.643289 4.062322 6.017347 6.988692 4.155302 2.557405 1.104788 4.825336 4.425211 8.392889 5.744074 5.411502 9.471467 6.008095 3.660871 4.990374 6.069790 6.611986 7.184834 6.737267 4.839877 3.384418 4.873391 3.554484 2.958128 2.260767 1.776617 0.000000 2.185279 4.939518 2.877146 3.399310 4.352167 2.844883 5.429038 6.590518 4.261263 2.851962 1.116846 3.720208 2.816239 7.807680 4.410142 3.676784 9.027378 4.399498 2.904600 4.259806 5.184298 5.998132 7.036465 6.390975 4.896983 3.910703 5.068794 3.860984 2.747143 3.172392 1.800115 1.792806 0.000000 3.304243 3.172668 2.757476 4.223673 2.617711 2.181303 3.048728 4.559909 5.266685 2.927502 4.377448 1.096820 3.429360 5.431195 2.168326 3.907970 6.898281 3.436914 4.755117 4.399716 3.175795 2.751163 4.864461 5.127286 6.251292 5.429698 5.259305 2.657733 2.592709 3.988519 5.124376 5.032681 4.280209 0.000000 3.571196 5.301263 2.844171 2.649797 4.157504 2.188768 4.440894 5.477199 4.087609 4.617654 3.288419 3.435111 1.094786 6.295039 3.912124 2.161176 7.511140 3.432744 2.021348 2.760261 3.686447 5.131641 6.299115 5.198716 4.424888 4.460850 4.853721 5.224548 4.486461 5.389687 3.175387 4.346602 2.803809 4.350283 0.000000 6.725267 4.712515 5.415302 5.590042 4.213588 5.601319 2.797466 2.178634 6.049583 7.149364 7.928858 5.559770 6.426508 1.109386 6.331190 7.106939 2.182663 7.071441 6.523775 4.848093 3.144449 2.533290 2.529749 3.094218 6.559361 6.889322 5.376545 6.522033 7.443398 8.121343 8.022225 8.800961 8.193607 5.252113 6.797992 0.000000 6.494187 5.106981 5.041563 4.806148 4.251616 5.143588 2.790202 2.178323 5.402138 7.231763 7.457712 5.464570 5.632481 1.108824 6.188237 6.338224 2.182125 6.599516 5.578367 3.841333 2.578572 3.073569 3.092083 2.537214 5.690731 6.392285 4.949481 6.846340 7.502505 8.224408 7.362287 8.441112 7.646461 5.493180 5.791420 1.774277 0.000000 3.876037 1.045068 3.391633 4.160885 1.951622 4.381770 2.547237 2.830042 4.115534 3.930355 5.328073 4.407278 5.716765 4.123148 5.719398 6.783351 5.022125 6.794473 5.202893 4.320920 3.607366 2.633131 2.249726 3.374090 5.087512 4.325333 3.371241 3.061136 4.637456 4.607702 5.665488 5.816692 5.960580 3.661446 6.106350 4.145374 4.849766 0.000000 5.262091 5.654796 4.746677 6.014018 4.952369 3.459266 4.965400 6.475416 7.327833 4.828887 5.869930 2.173063 3.913779 6.943288 1.096108 3.434049 8.485144 2.181065 6.230418 6.027365 4.661125 4.507412 6.972197 7.067753 8.189045 7.538332 7.487121 4.850587 3.999679 5.759331 6.648156 6.515232 5.310398 2.488411 5.008222 6.617330 6.712311 6.072485 0.000000 5.421139 7.061345 4.787001 5.025334 5.903025 3.455615 5.916550 7.144885 6.521405 5.993418 5.096787 3.907448 2.174723 7.634524 3.433707 1.096281 8.986886 2.178394 4.495370 4.951762 5.018408 6.245974 8.031670 7.113119 6.886746 6.861394 7.197567 6.603246 5.411019 6.791980 5.281331 5.987842 4.200074 5.004229 2.475360 7.897447 6.956930 7.784711 4.345147 0.000000 7.698699 5.459622 6.552034 6.310215 5.307744 7.227953 4.282938 2.838583 6.162638 8.305030 8.875868 7.497450 8.054915 2.198643 8.497561 8.996035 1.106328 9.205509 7.301725 5.635487 4.818299 4.456339 2.611990 3.157870 6.424970 7.011061 5.254645 7.645810 8.882235 9.101749 8.749938 9.656061 9.394528 7.137687 8.160119 2.550452 3.108768 4.759880 8.898705 9.733081 0.000000 7.499975 5.809420 6.247775 5.626574 5.341347 6.878850 4.280211 2.841569 5.529138 8.379784 8.458476 7.427844 7.434113 2.198734 8.391265 8.398593 1.106312 8.845920 6.468677 4.794216 4.468536 4.787262 3.166877 2.615415 5.534276 6.525138 4.819344 7.929237 8.934783 9.198067 8.149028 9.330980 8.921185 7.319415 7.338978 3.109337 2.547770 5.391847 8.970023 8.982149 1.785660 0.000000 8.483218 6.559854 7.150532 6.814076 6.091839 7.517000 4.769357 3.535551 6.960652 9.169477 9.549087 7.777056 8.110725 2.202385 8.559318 8.865680 1.105325 9.081011 7.675323 5.922521 4.938944 4.893634 3.813842 3.816532 7.109060 7.936649 6.238819 8.611067 9.592318 10.074123 9.385702 10.449840 9.900680 7.600766 8.204899 2.527926 2.529737 5.982299 8.962610 9.478318 1.786715 1.786575 0.000000 6.096787 7.224591 5.514619 6.334620 6.227958 3.961729 6.144094 7.573808 7.837706 6.101392 6.171136 3.443933 3.447916 7.929727 2.184701 2.182765 9.430106 1.095690 6.151183 6.256695 5.428294 6.021330 8.329851 7.901283 8.460884 8.122734 8.276511 6.485206 5.239132 6.967282 6.727266 6.924792 5.293105 4.342495 4.334821 7.838296 7.375287 7.798446 2.519703 2.515553 10.073226 9.714615 9.832714 0.000000 0.5118052 0.2880988 0.2331653 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= 227 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64002 LenC2= 11860 LenP2D= 38109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.19D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -733.315255695474 -733.443146796571 -0.127891101097 -733.684825437270 -0.241678640699 -733.692792197434 -0.007966760164 -733.721843743934 -0.029051546500 -733.722278445502 -0.000434701568 -733.722331232718 -0.000052787215 -733.722345160632 -0.000013927914 -733.722437966686 -0.000092806054 -733.722438260653 -0.000000293967 -733.722438654887 -0.000000394235 -733.722438856659 -0.000000201772 -733.722438888058 -0.000000031399 -733.722438889956 -0.000000001897 -733.722438890087 -0.000000000131 -733.722438890096 -0.000000000009 -733.722438890097 -0.000000000001 -733.722438890 17 7.303608516595e+02 -4.511176488203e+03 1.643260302627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23120468e-01 8.36763989e-01 -3.56992259e-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 44 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012690297 0.004555014 0.002598231 0.014872434 -0.029111562 0.007861220 -0.004802533 -0.002985680 -0.000392944 0.002168588 0.003647745 -0.005182410 0.005850509 0.013277135 -0.010720259 -0.009927553 -0.007989911 0.000218228 0.004809594 0.005400712 -0.002530935 -0.003292263 -0.000812183 -0.003200393 -0.003158891 -0.008683817 0.004312964 -0.013164508 -0.011929571 0.006850561 -0.010262692 -0.010662690 0.000104287 -0.000324757 -0.000302174 0.007789258 0.001829970 -0.002081399 -0.007666852 0.000046464 0.001416982 0.000168781 0.001898341 0.004259491 0.008607795 0.004160339 0.001093699 -0.008873669 -0.004496478 0.003314504 -0.002459373 0.006501248 0.008598511 0.000259605 -0.005537807 0.003384218 0.002549000 0.001381403 -0.000939638 -0.000288789 -0.001429615 -0.002251569 0.002085483 -0.001783386 -0.000673432 0.001860654 -0.001022943 0.000298460 0.001666792 -0.002628308 0.008777352 0.003148447 -0.001984058 -0.001916075 -0.007619033 0.002110009 -0.000337911 0.000747942 0.000328967 -0.003743969 -0.001254143 0.000788487 0.002944575 -0.004262231 0.007240892 0.006573305 -0.001416864 0.003111709 -0.002037031 -0.002885382 0.003554622 -0.001653046 0.001357516 0.001015007 -0.001137117 0.001612244 0.005474655 0.006075987 0.001248356 -0.002739733 -0.000828916 0.002359113 -0.001224377 -0.001020779 -0.002983082 0.000498654 0.000326366 0.001342120 0.001043128 -0.000914213 -0.000340240 -0.014269928 0.011699254 0.004362559 0.000795260 0.002572231 0.004256398 0.002291041 0.001380407 -0.004389221 -0.002402628 -0.001610082 0.006082953 0.000357868 -0.005244570 -0.004074945 -0.003700252 0.004836926 -0.002707196 0.003333220 0.004434462 -0.000202546 0.029111562 0.005656577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -733.736632087176 -733.736652971060 -0.000020883885 -733.736652871198 0.000000099862 -733.736653051470 -0.000000180272 -733.736653082245 -0.000000030775 -733.736653085421 -0.000000003176 -733.736653085689 -0.000000000268 -733.736653085687 0.000000000003 -733.736653085698 -0.000000000011 -733.736653086 9 7.297235511069e+02 -4.474231246659e+03 1.625153728675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.982523 -13.977523 -9.946600 -9.945660 -9.910508 -9.904374 -9.903878 -9.903153 -9.901712 -9.900152 -9.900039 -9.899818 -9.898472 -9.895811 -9.894935 -9.885824 -9.883794 -9.871351 -0.841803 -0.811280 -0.771305 -0.723473 -0.711865 -0.675314 -0.670102 -0.660799 -0.627744 -0.615941 -0.583421 -0.555031 -0.542446 -0.534946 -0.525630 -0.516539 -0.474697 -0.448865 -0.440677 -0.423993 -0.410667 -0.405384 -0.402520 -0.391661 -0.388268 -0.379230 -0.375131 -0.370681 -0.367996 -0.355169 -0.340377 -0.337521 -0.330240 -0.327484 -0.319500 -0.316373 -0.313543 -0.309942 -0.299982 -0.296806 -0.294452 -0.289882 -0.288579 -0.282464 -0.277587 -0.250010 -0.223625 -0.220754 -0.195902 -0.149807 -0.042041 -0.036593 -0.032294 0.062362 0.079222 0.084157 0.090012 0.095403 0.100591 0.106042 0.110134 0.117091 0.120379 0.130698 0.131023 0.132200 0.136434 0.141022 0.142761 0.151684 0.154870 0.160064 0.166038 0.171342 0.172397 0.176430 0.177846 0.184729 0.188254 0.188708 0.197053 0.200047 0.202509 0.209766 0.214768 0.219904 0.226390 0.231576 0.237926 0.242376 0.253587 0.256385 0.262993 0.267245 0.273077 0.277772 0.283429 0.287394 0.295839 0.308689 0.310974 0.315975 0.324251 0.328829 0.336099 0.342192 0.348626 0.352626 0.355753 0.366820 0.372162 0.377440 0.380612 0.391598 0.395980 0.398716 0.406048 0.407672 0.420505 0.425092 0.428135 0.436583 0.447346 0.450892 0.469711 0.483085 0.486959 0.493588 0.506570 0.510756 0.525485 0.538675 0.558887 0.565402 0.569030 0.581186 0.595452 0.606195 0.618120 0.626381 0.631708 0.649497 0.673067 0.675811 0.686639 0.703410 0.722565 0.742336 0.761243 0.790314 0.861392 0.870937 0.890869 0.913064 0.918557 0.928301 0.937396 0.941061 0.957861 0.969434 0.990176 0.996737 1.006979 1.011432 1.024802 1.035058 1.052376 1.064681 1.069984 1.083785 1.092819 1.099462 1.121347 1.125223 1.131478 1.144022 1.157856 1.167185 1.179556 1.192389 1.202753 1.210363 1.212136 1.224057 1.241926 1.278946 1.299779 1.308965 1.350873 1.366826 1.392932 1.448182 1.490311 1.538784 1.573257 1.620196 22.346337 22.501905 22.546672 22.561069 22.577990 22.584894 22.600955 22.621611 22.642153 22.660054 22.665712 22.686129 22.690147 22.695093 22.741787 22.787455 31.560458 31.600947 22.049020 22.046282 15.955323 15.959092 15.954861 15.955452 15.955252 15.956180 15.954349 15.954052 15.957204 15.956026 15.957963 15.957125 15.958763 15.956897 15.957615 15.956827 1.701641 1.869543 1.511944 1.402722 1.454050 1.513390 1.576796 1.453847 1.475769 1.457156 1.440668 1.351801 1.487263 1.471710 1.404770 1.326541 1.175141 1.285900 1.158045 0.953864 1.194659 1.296055 1.174849 1.124980 1.113366 1.254050 1.138835 1.060990 1.123349 1.107671 1.191161 1.156072 1.142121 1.047401 1.275234 1.066001 1.215301 1.157336 1.268697 1.271438 1.367752 1.255040 1.155844 1.089061 1.400123 1.491864 1.146719 1.222287 1.773498 1.709178 1.639041 1.419335 1.543681 1.145927 1.118469 1.053264 1.262265 1.448027 1.193025 1.341733 1.206913 1.237679 1.180899 1.201035 1.183923 1.213318 1.139257 1.237724 0.982218 1.217419 1.127462 1.231644 1.221237 1.224183 1.126054 1.107759 1.050365 1.224797 1.214658 1.254050 1.218337 1.258901 1.274579 1.462642 1.473949 1.291126 1.103837 1.313725 1.461616 1.451317 1.253282 1.480123 1.424692 1.332507 1.328927 1.539000 1.381405 1.575617 1.482822 1.460084 1.407402 1.346883 1.657410 1.419694 1.524428 1.456418 1.644474 1.589509 1.290004 1.812108 1.671028 2.007899 1.958149 2.302856 2.064921 2.195811 1.815677 1.723690 1.931445 2.085624 2.220093 2.260777 1.892871 2.387117 2.228746 2.276007 2.440590 2.073998 2.159769 1.866475 2.000695 1.787627 1.964250 2.032740 2.004621 1.850033 2.006457 2.290958 2.468508 2.148357 2.861853 2.381026 2.109249 1.796924 2.140874 2.029733 2.599754 2.461239 2.184974 2.464832 3.053103 2.547582 2.799729 2.935290 2.778310 2.923033 2.936812 2.901380 2.919306 3.089520 2.952549 2.990651 2.810771 2.928247 2.844608 2.743439 2.853185 2.751001 2.730445 2.772716 2.654534 2.681182 2.695215 2.780079 2.734019 2.613444 2.598463 2.665847 2.660256 2.624639 2.670085 2.702244 2.581589 2.656397 2.707606 2.779659 2.916397 2.682054 2.819831 2.892824 2.866996 2.917221 3.065769 2.980247 3.753946 4.369782 57.407914 57.415900 57.408249 57.406685 57.397764 57.404713 57.407665 57.397781 57.400948 57.392404 57.386239 57.388340 57.380909 57.397002 57.394859 57.382746 80.067600 80.067891 7.297235511069D+02 PT6023.100S 2018-01-23T21:37:29.000+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 44 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.116502 -0.273439 0.185374 -0.437568 -0.007350 0.409953 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1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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0.05200 0.13614 0.18442 1.17440 0.81409 0.75248 0.54686 0.82795 0.86046 0.91920 0.13173 0.15349 0.09438 1.17441 0.81410 0.75259 0.54455 0.83197 0.85296 0.92012 0.17680 0.09998 0.09390 1.17426 0.81435 0.72462 0.68676 0.87008 0.91612 0.91428 0.14578 0.22551 0.22516 1.17441 0.81416 0.75390 0.54104 0.83763 0.86673 0.90067 0.19516 0.17616 -0.01265 0.51819 0.27134 0.51619 0.25729 0.51295 0.24824 0.50915 0.27217 0.51398 0.29766 0.51380 0.27602 0.51114 0.28770 0.50752 0.24211 0.51212 0.25614 0.50820 0.21136 0.51101 0.28394 0.51356 0.27406 0.51666 0.25473 0.51284 0.26856 0.50989 0.26994 0.51782 0.22985 0.51858 0.25554 0.51367 0.29172 0.51412 0.28451 0.50564 0.28276 0.51670 0.25744 0.51664 0.26038 0.51086 0.27798 0.51064 0.27734 0.51112 0.27031 0.51610 0.25582 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 44 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.135159 -0.266687 0.257540 -0.477930 -0.050995 0.400051 -0.499361 -0.356166 -0.713557 -0.670602 -0.660095 -0.351477 -0.396278 -0.344753 -0.275027 -0.261382 -0.696917 -0.247228 0.210472 0.226522 0.238813 0.218677 0.188357 0.210189 0.201162 0.250374 0.231740 0.280440 0.205049 0.212380 0.228606 0.218604 0.220167 0.252337 0.225880 0.194613 0.201370 0.211597 0.225859 0.222984 0.211163 0.212013 0.218575 0.228080 0.00000 -1.67189885e-01 7.82932943e-01 -4.13377576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4250 1.9900 -1.0507 2.2901 -106.3647 -115.4943 -107.6346 -1.6602 -2.2383 5.4822 3.4665 -5.6631 2.1966 -1.6602 -2.2383 5.4822 26.0607 23.8423 2.1348 37.9966 15.3687 4.0982 17.2534 11.8865 -2.8348 -3.5505 -4314.4589 -2105.9228 -927.4874 135.4850 -105.5165 89.5861 52.9972 -72.7579 43.1273 -975.5893 -831.4498 -504.4843 -11.8910 3.0146 43.4323 0 -733.7366531 3.627E-9 3.013E-5 2.5772498,-4.2103505,1.6331007,-1.234305,-1.6641474,4.075898 C01 [X(C16H26N2)] -0.1671899 0.7829329 -0.4133776 @ 0.000036649 -0.000024139 0.000010849 0.000035785 -0.000063179 0.000010852 0.000090468 0.000102385 -0.000018319 -0.000016701 -0.000016138 0.000033271 -0.000176244 -0.000043347 -0.000106918 -0.000069955 -0.000100897 -0.000057302 -0.000005495 -0.000012544 0.000011110 0.000008422 0.000016142 -0.000001335 -0.000011017 -0.000009068 0.000038029 -0.000007791 -0.000029709 0.000062471 -0.000024692 -0.000029410 -0.000039246 0.000024169 0.000019242 0.000028921 0.000018183 0.000010926 0.000001250 -0.000000933 0.000003835 -0.000000201 0.000005276 0.000011579 0.000030642 0.000008252 -0.000006078 -0.000023777 0.000007859 -0.000010264 0.000002981 0.000012278 0.000025639 -0.000002265 0.000038172 0.000015355 0.000021214 -0.000011526 0.000017698 -0.000006469 0.000000847 0.000003783 -0.000016230 0.000008509 0.000004431 -0.000006009 -0.000011678 0.000000822 0.000014268 0.000002342 -0.000002116 -0.000004596 0.000006775 0.000008755 -0.000021648 0.000004557 0.000013405 -0.000000216 -0.000011402 -0.000001430 0.000031631 0.000020511 0.000001349 0.000011316 0.000017440 0.000012862 0.000000804 0.000005115 -0.000006495 0.000016472 0.000004612 -0.000004312 -0.000026078 -0.000013485 0.000016143 0.000007781 0.000014734 0.000014884 0.000004856 0.000008728 0.000008054 0.000004696 -0.000010231 -0.000015287 -0.000013228 0.000007851 0.000003030 0.000009681 -0.000002185 0.000003261 -0.000003260 -0.000024006 0.000039875 0.000012871 -0.000002196 0.000008718 0.000009580 0.000007359 0.000005938 -0.000015784 -0.000011340 -0.000007899 0.000016408 0.000003675 -0.000015847 -0.000015230 -0.000000315 0.000020631 -0.000005505 0.000012626 0.000009418 -0.000008338 220.18459999999993 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:44NN2CCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s7;s4;s1;s1;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s2;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244890 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:44NN2CCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s7;s4;s1;s1;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s2;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11810.inp" -scrdir="/scratch/" chk=000244890-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 000244890 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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| 0.000630 0.000134 0.061652 0.019486 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.643362e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1385.6173193313 232 536 232 68 68 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 44 44 44 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 0 220.18459999999993 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:44NN2CCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s7;s4;s1;s1;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s2;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833439 0.000000 1.504544 2.491343 0.000000 2.503524 3.395564 1.573281 0.000000 2.551085 1.308196 1.552633 2.468585 0.000000 2.501307 3.615228 1.557896 2.595720 2.532801 0.000000 3.948891 2.502922 2.625957 3.092099 1.539538 3.008733 0.000000 4.983974 3.134577 3.741768 3.682498 2.587064 4.411647 1.551814 0.000000 3.001923 3.439783 2.613737 1.542447 3.019692 3.986650 3.808046 3.908238 0.000000 1.480019 2.982396 2.546385 3.881189 3.083611 3.086331 4.492574 5.665441 4.347145 0.000000 1.478646 4.286868 2.518934 2.945218 3.888320 3.088235 5.141589 6.146633 3.461296 2.434840 0.000000 3.260378 3.802456 2.575300 3.888329 2.943600 1.423633 3.258572 4.806117 5.158698 3.200308 4.038745 0.000000 3.401557 4.944664 2.615304 2.999505 3.798459 1.420630 4.050021 5.308826 4.509433 4.157972 3.399723 2.431935 0.000000 6.378818 4.561993 5.027964 4.912962 3.955793 5.369890 2.572361 1.545397 5.276395 7.017257 7.489258 5.612005 6.092600 0.000000 4.487421 5.183350 3.885152 5.051441 4.321649 2.472705 4.395327 5.922403 6.429231 4.312131 4.998796 1.410415 2.817722 6.488012 0.000000 4.591489 6.073930 3.912138 4.403398 4.945748 2.469301 5.012286 6.339396 5.921389 5.065041 4.496999 2.811208 1.413893 6.910001 2.437175 0.000000 7.521296 5.572931 6.244487 5.893909 5.158446 6.767820 3.954378 2.572430 5.938308 8.234422 8.604943 7.108543 7.444017 1.543743 8.022628 8.323549 0.000000 5.046926 6.183068 4.419322 5.268585 5.166749 2.866045 5.165475 6.614804 6.760178 5.139014 5.199690 2.449021 2.453782 7.095602 1.414449 1.412713 8.595871 0.000000 2.786809 4.369057 2.201313 1.104213 3.443772 2.799527 4.050917 4.709154 2.165655 4.214565 2.643434 4.211452 2.703879 5.830951 5.190074 4.061188 6.807515 5.138537 0.000000 3.453008 3.761451 2.191371 1.106260 2.655653 2.813028 2.671010 3.092098 2.188626 4.710830 3.967850 4.018725 3.086984 4.095503 5.077324 4.376349 5.077594 5.232527 1.760512 0.000000 4.121394 3.392617 2.643283 2.900593 2.189063 2.588166 1.104418 2.187479 3.957368 4.816001 5.081390 3.014636 3.319839 2.815863 3.960409 4.198174 4.250555 4.476766 3.659604 2.245587 0.000000 4.526137 2.819942 3.337279 4.098562 2.157670 3.421666 1.110223 2.177111 4.843926 4.743199 5.795637 3.188174 4.541352 2.769330 4.168756 5.278680 4.217546 5.131747 5.009123 3.725152 1.767793 0.000000 5.190231 2.851579 4.177050 4.266455 2.800493 5.041162 2.194442 1.109629 4.189066 5.710271 6.468755 5.318318 6.095603 2.177939 6.512729 7.164419 2.799279 7.355061 5.354118 3.896427 3.105295 2.554159 0.000000 4.885769 3.462820 3.679520 3.168496 2.857187 4.529855 2.188207 1.108577 3.177223 5.812665 5.880380 5.222624 5.254810 2.180904 6.378820 6.406856 2.798890 6.907649 4.148801 2.535601 2.535246 3.095008 1.774850 0.000000 3.980116 4.495696 3.564221 2.188668 4.021975 4.778929 4.579013 4.454917 1.105966 5.380192 4.163706 6.043888 5.050772 5.661328 7.239033 6.433003 6.129599 7.414358 2.460940 2.552024 4.590482 5.665517 4.810724 3.529109 0.000000 2.621406 3.527766 2.829637 2.189243 3.390419 4.270863 4.497905 4.749253 1.102970 3.892929 2.931459 5.381893 4.845670 6.200114 6.668747 6.244572 6.887386 7.045134 2.563611 3.104872 4.736556 5.438130 4.873559 4.135467 1.798053 0.000000 3.442430 2.915596 2.928354 2.204520 2.729900 4.367219 3.400779 3.198228 1.103583 4.574392 4.239714 5.346596 5.116220 4.624241 6.684736 6.503319 5.169320 7.189990 3.096604 2.540036 3.810218 4.392028 3.275398 2.505403 1.790110 1.771110 0.000000 2.116889 2.249469 2.752940 4.153769 2.683189 3.407557 4.056621 5.158042 4.502665 1.099014 3.383186 3.279200 4.688151 6.493895 4.480346 5.596876 7.680569 5.521087 4.729139 4.846402 4.598135 4.154165 5.046278 5.458543 5.596873 4.159667 4.461020 0.000000 2.181730 3.756066 2.961937 4.387965 3.626401 2.908584 4.829096 6.178060 5.138607 1.116282 2.779237 2.712660 3.846367 7.398608 3.550884 4.477837 8.729602 4.363433 4.579747 5.116124 4.986986 4.939697 6.338489 6.408727 6.133030 4.783091 5.440075 1.813557 0.000000 2.104518 3.688340 3.458313 4.590183 4.010746 4.104158 5.487659 6.547695 4.798868 1.105661 2.625079 4.266078 5.044058 7.960802 5.289289 5.935928 9.099821 6.050990 4.825614 5.529872 5.855715 5.766577 6.494220 6.621319 5.779427 4.113241 5.064271 1.780563 1.796259 0.000000 2.143714 4.661296 2.802275 2.592027 4.179711 3.536528 5.315232 6.114885 2.909359 3.391284 1.102879 4.717998 3.622309 7.442087 5.695640 4.825475 8.434047 5.749048 2.060198 3.624910 5.184457 6.128276 6.494580 5.656857 3.376713 2.412358 3.867688 4.217079 3.837609 3.562941 0.000000 2.101393 4.779600 3.445069 3.926084 4.643289 4.062322 6.017347 6.988692 4.155302 2.557405 1.104788 4.825337 4.425211 8.392889 5.744074 5.411502 9.471466 6.008095 3.660872 4.990374 6.069789 6.611986 7.184834 6.737267 4.839877 3.384418 4.873390 3.554484 2.958128 2.260767 1.776617 0.000000 2.185279 4.939518 2.877146 3.399310 4.352166 2.844883 5.429037 6.590518 4.261263 2.851962 1.116846 3.720208 2.816238 7.807680 4.410141 3.676784 9.027378 4.399498 2.904601 4.259806 5.184298 5.998131 7.036464 6.390975 4.896983 3.910703 5.068794 3.860984 2.747143 3.172392 1.800115 1.792806 0.000000 3.304244 3.172668 2.757476 4.223673 2.617711 2.181303 3.048728 4.559909 5.266685 2.927502 4.377449 1.096820 3.429360 5.431195 2.168325 3.907970 6.898280 3.436914 4.755117 4.399716 3.175794 2.751163 4.864460 5.127285 6.251291 5.429699 5.259305 2.657734 2.592709 3.988519 5.124377 5.032682 4.280209 0.000000 3.571196 5.301263 2.844171 2.649797 4.157503 2.188767 4.440894 5.477199 4.087610 4.617654 3.288419 3.435111 1.094785 6.295039 3.912124 2.161175 7.511140 3.432743 2.021348 2.760261 3.686447 5.131641 6.299114 5.198716 4.424887 4.460850 4.853721 5.224547 4.486461 5.389687 3.175387 4.346602 2.803808 4.350283 0.000000 6.725267 4.712515 5.415301 5.590042 4.213589 5.601318 2.797466 2.178634 6.049583 7.149364 7.928858 5.559771 6.426507 1.109386 6.331191 7.106939 2.182663 7.071440 6.523775 4.848093 3.144449 2.533290 2.529749 3.094218 6.559360 6.889322 5.376546 6.522034 7.443398 8.121343 8.022225 8.800961 8.193607 5.252113 6.797992 0.000000 6.494188 5.106981 5.041563 4.806148 4.251616 5.143588 2.790202 2.178323 5.402139 7.231763 7.457712 5.464570 5.632482 1.108824 6.188238 6.338224 2.182125 6.599516 5.578367 3.841334 2.578573 3.073569 3.092083 2.537214 5.690731 6.392286 4.949482 6.846340 7.502506 8.224408 7.362288 8.441112 7.646461 5.493180 5.791421 1.774276 0.000000 3.876037 1.045069 3.391632 4.160885 1.951623 4.381770 2.547237 2.830042 4.115534 3.930356 5.328074 4.407279 5.716765 4.123148 5.719398 6.783351 5.022125 6.794473 5.202894 4.320920 3.607366 2.633132 2.249726 3.374089 5.087511 4.325333 3.371242 3.061136 4.637457 4.607702 5.665488 5.816692 5.960580 3.661446 6.106350 4.145374 4.849766 0.000000 5.262091 5.654795 4.746676 6.014018 4.952368 3.459266 4.965399 6.475416 7.327832 4.828887 5.869930 2.173062 3.913778 6.943288 1.096107 3.434049 8.485144 2.181065 6.230417 6.027365 4.661124 4.507411 6.972196 7.067752 8.189044 7.538332 7.487121 4.850586 3.999678 5.759330 6.648156 6.515232 5.310398 2.488410 5.008221 6.617330 6.712311 6.072485 0.000000 5.421139 7.061345 4.787001 5.025334 5.903025 3.455615 5.916549 7.144885 6.521405 5.993418 5.096786 3.907448 2.174723 7.634525 3.433708 1.096281 8.986886 2.178393 4.495370 4.951763 5.018408 6.245973 8.031669 7.113119 6.886746 6.861394 7.197567 6.603246 5.411020 6.791981 5.281331 5.987842 4.200074 5.004229 2.475360 7.897447 6.956930 7.784711 4.345147 0.000000 7.698700 5.459623 6.552034 6.310216 5.307744 7.227953 4.282939 2.838584 6.162638 8.305030 8.875869 7.497451 8.054915 2.198643 8.497562 8.996035 1.106328 9.205509 7.301725 5.635488 4.818299 4.456340 2.611990 3.157870 6.424970 7.011061 5.254646 7.645811 8.882235 9.101749 8.749938 9.656062 9.394528 7.137688 8.160119 2.550452 3.108767 4.759880 8.898705 9.733081 0.000000 7.499974 5.809420 6.247775 5.626574 5.341347 6.878849 4.280211 2.841568 5.529138 8.379783 8.458476 7.427844 7.434113 2.198733 8.391265 8.398593 1.106311 8.845919 6.468677 4.794216 4.468536 4.787262 3.166876 2.615415 5.534276 6.525138 4.819344 7.929237 8.934783 9.198067 8.149028 9.330980 8.921185 7.319415 7.338978 3.109336 2.547770 5.391847 8.970022 8.982148 1.785659 0.000000 8.483218 6.559854 7.150531 6.814076 6.091840 7.516999 4.769357 3.535551 6.960653 9.169477 9.549087 7.777057 8.110725 2.202385 8.559318 8.865680 1.105326 9.081011 7.675323 5.922521 4.938945 4.893634 3.813842 3.816532 7.109060 7.936650 6.238820 8.611067 9.592318 10.074123 9.385703 10.449840 9.900680 7.600765 8.204899 2.527926 2.529737 5.982299 8.962609 9.478318 1.786715 1.786575 0.000000 6.096788 7.224591 5.514619 6.334620 6.227958 3.961729 6.144093 7.573808 7.837706 6.101392 6.171136 3.443933 3.447916 7.929727 2.184701 2.182765 9.430105 1.095690 6.151184 6.256695 5.428293 6.021330 8.329850 7.901282 8.460883 8.122733 8.276511 6.485206 5.239132 6.967282 6.727266 6.924793 5.293105 4.342495 4.334820 7.838296 7.375287 7.798446 2.519703 2.515553 10.073226 9.714615 9.832713 0.000000 C16H26N2 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 0 220.18459999999993 AuxInfo=1/0/N:17,9,10,11,14,4,8,18,15,16,12,13,7,6,5,3,2,1/E:(3,4)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:44NN2CCC3C3CCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s7;s4;s1;s1;s6;s6;s8;s12;s13;s14;s15s16;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s2;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5118052 0.2880988 0.2331653 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64002 LenC2= 11860 LenP2D= 38109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.19D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 226 227 227 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -733.344647816446 -733.458524591740 -0.113876775294 -733.683713137096 -0.225188545357 -733.226223266545 0.457489870552 -733.679004813605 -0.452781547060 -733.736407061166 -0.057402247561 -733.736658199107 -0.000251137941 -733.736711811758 -0.000053612652 -733.736723192073 -0.000011380314 -733.736545940201 0.000177251872 -733.736546160583 -0.000000220383 -733.736546281575 -0.000000120992 -733.736546590593 -0.000000309017 -733.736546613628 -0.000000023036 -733.736546614474 -0.000000000846 -733.736546614731 -0.000000000257 -733.736546614743 -0.000000000011 -733.736546615 17 7.297240358622e+02 -4.474231700150e+03 1.625153798342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607196. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.91D+02 6.84D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 5.17D+01 1.57D+00. 132 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.42D-01 2.97D-02. 132 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.33D-05 4.15D-04. 57 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.38D-09 4.38D-06. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.51D-13 2.69D-08. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.45D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 591 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.509 18.594 195.469 -6.813 -1.590 170.112 276.302 49.295 348.018 -26.587 -12.710 340.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4158.100S 2018-01-23T21:55:03.000+01:00 -13.98253 -13.97754 -9.94660 -9.94565 -9.91050 -9.90437 -9.90387 -9.90315 -9.90170 -9.90014 -9.90004 -9.89981 -9.89847 -9.89581 -9.89493 -9.88582 -9.88379 -9.87135 -0.84180 -0.81129 -0.77131 -0.72347 -0.71186 -0.67531 -0.67009 -0.66079 -0.62775 -0.61594 -0.58342 -0.55503 -0.54245 -0.53494 -0.52563 -0.51654 -0.47470 -0.44887 -0.44067 -0.42399 -0.41066 -0.40538 -0.40252 -0.39166 -0.38826 -0.37923 -0.37513 -0.37068 -0.36799 -0.35517 -0.34038 -0.33752 -0.33025 -0.32749 -0.31950 -0.31637 -0.31354 -0.30994 -0.29998 -0.29680 -0.29445 -0.28988 -0.28858 -0.28246 -0.27759 -0.25002 -0.22362 -0.22075 -0.19591 -0.14982 -0.04205 -0.03659 -0.03230 0.06236 0.07923 0.08416 0.09001 0.09540 0.10060 0.10605 0.11014 0.11709 0.12038 0.13070 0.13103 0.13220 0.13643 0.14102 0.14277 0.15168 0.15488 0.16006 0.16605 0.17134 0.17240 0.17644 0.17785 0.18473 0.18826 0.18870 0.19706 0.20007 0.20251 0.20977 0.21477 0.21991 0.22638 0.23158 0.23793 0.24238 0.25359 0.25639 0.26302 0.26725 0.27308 0.27778 0.28341 0.28741 0.29584 0.30869 0.31097 0.31599 0.32425 0.32884 0.33610 0.34220 0.34863 0.35263 0.35575 0.36682 0.37217 0.37744 0.38063 0.39159 0.39599 0.39871 0.40607 0.40767 0.42053 0.42510 0.42814 0.43659 0.44734 0.45090 0.46971 0.48309 0.48696 0.49359 0.50658 0.51079 0.52550 0.53867 0.55893 0.56547 0.56904 0.58120 0.59551 0.60619 0.61814 0.62642 0.63170 0.64952 0.67311 0.67580 0.68665 0.70342 0.72258 0.74237 0.76124 0.79035 0.86140 0.87096 0.89089 0.91307 0.91857 0.92831 0.93741 0.94108 0.95788 0.96944 0.99019 0.99675 1.00699 1.01145 1.02481 1.03507 1.05239 1.06469 1.06999 1.08379 1.09281 1.09946 1.12135 1.12522 1.13148 1.14402 1.15785 1.16720 1.17956 1.19240 1.20275 1.21037 1.21213 1.22405 1.24192 1.27895 1.29978 1.30897 1.35086 1.36683 1.39293 1.44819 1.49028 1.53878 1.57321 1.62021 22.34634 22.50191 22.54668 22.56108 22.57799 22.58490 22.60096 22.62162 22.64215 22.66006 22.66572 22.68613 22.69015 22.69510 22.74180 22.78746 31.56045 31.60094 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 44 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.135386 -0.266584 0.258372 -0.478082 -0.051420 0.400067 -0.499017 -0.356158 -0.713608 -0.670605 -0.660023 -0.351469 -0.396335 -0.344748 -0.275047 -0.261410 -0.696890 -0.247208 0.210464 0.226504 0.238777 0.218629 0.188327 0.210175 0.201158 0.250350 0.231734 0.280432 0.205010 0.212349 0.228592 0.218566 0.220114 0.252338 0.225833 0.194605 0.201351 0.211606 0.225862 0.223001 0.211150 0.211993 0.218572 0.228058 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 N N C C C C C C C C C C C C C C C C -0.135386 -0.054978 0.258372 -0.041114 -0.051420 0.400067 -0.041611 0.042344 -0.030365 0.027186 0.007249 -0.099131 -0.170502 0.051208 -0.049185 -0.038409 -0.055175 -0.019149 0.00000 -2.56584539e-01 7.77523926e-01 -3.76042050e-01 1.91509337e+02 1.85942004e+01 1.95468651e+02 -6.81334183e+00 -1.59022229e+00 1.70111950e+02 -16.6040 -6.3165 -0.0006 -0.0006 0.0003 8.0015 33.4770 36.4567 51.8166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2481 36.3819 51.8135 63.4060 75.7317 95.6125 105.2848 114.7411 126.6022 151.2164 162.9644 179.1121 186.8824 219.1546 231.0840 239.3518 248.0129 263.7778 315.2680 325.9512 343.5460 368.4943 371.9791 385.9555 407.8829 428.4788 466.2558 504.7203 556.1675 606.0910 617.2358 640.8770 696.9215 707.1712 724.9146 754.4223 771.3206 785.4528 844.0230 854.9364 867.0225 902.3700 908.7283 920.6899 924.1965 956.6597 974.3002 977.6055 989.6262 993.9752 998.5148 1030.9557 1036.0637 1038.5650 1061.7605 1070.7046 1081.0734 1087.8977 1097.1159 1106.6328 1112.7463 1129.7471 1140.6359 1172.5917 1177.4538 1197.3698 1205.1844 1219.7806 1245.4474 1246.8985 1260.9727 1275.8715 1283.8395 1303.1997 1319.5290 1327.6162 1336.7071 1343.9739 1375.0633 1387.4205 1391.8580 1412.0818 1432.5440 1436.4500 1452.9142 1458.1835 1461.7900 1465.6939 1472.9511 1476.6065 1478.5266 1478.8017 1482.4475 1485.7925 1487.0297 1491.6557 1498.6322 1582.2592 1605.5758 1614.3381 2877.6957 2890.8518 2960.7025 2968.0376 2973.4805 2974.2544 2988.9059 3003.6484 3004.4238 3024.6170 3026.9616 3028.0028 3048.1193 3053.0040 3070.9287 3073.9021 3079.6967 3082.2960 3098.1578 3112.5635 3116.0993 3123.1445 3136.4461 3147.5782 3162.0466 3265.5991 2.8764 3.6739 1.7367 3.3875 2.4715 2.0233 2.9350 2.3378 2.0486 2.9775 1.8665 2.9930 1.3293 2.9641 1.3488 1.1283 1.9126 3.2200 3.6275 3.8151 3.2217 3.3022 4.1767 2.6589 2.8604 2.6776 2.4392 2.9708 3.1013 3.1013 6.3667 4.7300 5.1892 1.6571 1.0881 1.6333 1.6953 1.2335 1.9590 1.2586 1.7907 1.8659 1.8096 1.4963 1.4732 2.1980 2.3294 1.3918 5.4622 1.3854 2.0182 2.3251 2.4048 1.6520 2.6104 2.5196 1.9388 1.3100 1.3840 2.1773 2.1056 1.9375 1.4863 1.0812 3.3159 1.1403 1.4540 3.0681 1.7226 1.4959 1.2880 1.2739 1.0855 1.4288 1.3692 1.4105 1.8661 1.5579 5.6790 1.2074 1.2132 1.1382 2.1203 1.1808 1.0753 1.0489 1.0584 1.0772 1.0687 1.0861 1.3804 1.0453 1.3532 1.0482 1.0789 1.0562 1.0666 5.7989 5.9990 6.7586 1.0546 1.0549 1.0593 1.0612 1.0642 1.0366 1.0371 1.0959 1.0612 1.0803 1.0747 1.0999 1.0989 1.0989 1.1006 1.0993 1.0993 1.0983 1.0992 1.0956 1.0853 1.0865 1.0925 1.0940 1.1009 1.0748 0.0019 0.0029 0.0027 0.0080 0.0084 0.0109 0.0192 0.0181 0.0193 0.0401 0.0292 0.0566 0.0274 0.0839 0.0424 0.0381 0.0693 0.1320 0.2124 0.2388 0.2240 0.2642 0.3405 0.2334 0.2804 0.2896 0.3124 0.4459 0.5652 0.6712 1.4291 1.1446 1.4850 0.4883 0.3369 0.5477 0.5943 0.4483 0.8222 0.5420 0.7931 0.8952 0.8804 0.7473 0.7414 1.1852 1.3028 0.7837 3.1518 0.8064 1.1856 1.4560 1.5209 1.0498 1.7339 1.7019 1.3350 0.9135 0.9815 1.5710 1.5361 1.4570 1.1393 0.8759 2.7085 0.9632 1.2443 2.6895 1.5743 1.3703 1.2067 1.2218 1.0541 1.4297 1.4046 1.4648 1.9645 1.6580 6.3265 1.3694 1.3848 1.3371 2.5637 1.4355 1.3375 1.3141 1.3324 1.3635 1.3661 1.3952 1.7779 1.3468 1.7521 1.3634 1.4056 1.3846 1.4113 8.5537 9.1116 10.3776 5.1456 5.1940 5.4709 5.5082 5.5436 5.4027 5.4586 5.8253 5.6435 5.8226 5.8016 5.9420 6.0153 6.0348 6.1156 6.1199 6.1431 6.1479 6.2166 6.2538 6.2087 6.2442 6.3320 6.3858 6.4854 6.7530 0.1422 0.2196 0.0569 0.0628 0.3942 0.5202 0.6012 0.0612 0.0235 1.0572 0.0183 0.4617 0.6508 1.3995 1.2006 0.3774 1.8884 1.5019 1.1545 0.4692 8.5676 22.6994 2.0669 7.3055 0.2130 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