Gaussian 09 GINC-KIMIK2034 CBGUSER 000252336 EM64L-G09RevD.01 7-Feb-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:14,10,8,6,4,3,5,7,17,18,15,16,9,12,13,11,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:42NN2CCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s1;s2s12;s10;s12;s13;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31963.inp" -scrdir="/scratch/" chk=000252336.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 000252336 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 14 14 15 15 16 16 17 17 18 11 12 35 11 13 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 14 33 34 13 15 16 36 37 38 17 39 18 40 18 41 42 1.4268 1.4085 1.0008 1.3436 1.4123 1.5346 1.5347 1.1077 1.107 1.5347 1.1073 1.107 1.5336 1.108 1.107 1.5344 1.107 1.1073 1.5363 1.1064 1.1099 1.5353 1.1069 1.107 1.4882 1.1164 1.1098 1.5271 1.1077 1.1076 1.4402 1.4042 1.4065 1.0957 1.0959 1.096 1.3866 1.0845 1.3858 1.0884 1.4185 1.0896 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 11 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 14 14 33 1 1 2 1 1 13 2 2 12 10 10 10 36 36 37 12 12 17 13 13 18 15 15 18 16 16 17 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 35 35 13 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 2 9 9 13 15 15 12 16 16 36 37 38 37 38 38 17 39 39 18 40 40 18 41 41 17 42 42 106.5894 127.3157 126.0861 106.3103 111.384 109.8123 109.8551 109.8623 110.004 105.7706 111.4103 109.8873 109.9527 109.8126 109.8482 105.7759 111.2674 109.7507 109.8708 109.8899 110.1258 105.7912 111.4222 109.9106 109.8673 109.8657 109.8447 105.7758 111.1703 110.096 110.0113 110.304 109.3591 105.7573 111.4868 109.9914 109.9642 109.774 109.7577 105.7048 111.5 109.7 110.7745 108.7733 110.4996 105.3928 111.7112 109.8563 109.874 109.6961 109.7067 105.8268 111.8183 121.7087 126.472 105.706 132.5671 121.7268 109.5754 130.4879 119.9367 111.1837 111.6309 111.6147 107.4166 107.3966 107.3676 116.8914 121.2469 121.8617 117.7888 119.8866 122.3247 121.8837 119.6441 118.4722 121.7727 119.7523 118.475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 35 35 11 11 35 35 13 13 11 11 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 31 31 32 32 8 8 8 33 33 33 34 34 34 1 1 15 15 1 1 13 13 2 2 12 12 12 12 39 39 13 13 40 40 15 15 41 41 1 1 1 1 1 1 1 1 2 2 2 2 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 5 5 5 6 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 11 11 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 9 2 9 13 15 13 15 1 9 12 16 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 1 2 1 2 1 2 36 37 38 36 37 38 36 37 38 2 16 2 16 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 -0.2495 -179.9005 -179.2211 1.1279 0.2182 -179.9409 179.2061 -0.9529 0.1669 179.7977 -0.0224 -179.9895 179.9816 58.0438 -57.9904 58.0499 -63.8879 -179.9221 -57.8779 -179.8158 64.1501 179.9042 -58.2491 57.6771 -58.1931 63.6536 179.5798 57.8498 179.6964 -64.3774 179.9765 57.9473 -58.0507 -58.0424 179.9284 63.9304 57.8881 -64.1411 179.8609 179.9241 -57.533 58.6344 58.1583 -179.2987 -63.1313 -57.9964 64.5465 -179.2861 179.9925 -57.9952 58.0198 -57.9523 64.0599 -179.925 58.0067 -179.981 -63.966 -179.6811 -59.1213 56.8149 57.8961 178.4559 -65.6079 -58.0104 62.5494 178.4855 -179.9981 -58.0271 58.0051 57.8643 179.8353 -64.1325 -57.9061 64.0649 -179.9029 -73.3495 107.0535 165.5489 -14.0482 50.3105 -129.2866 179.9394 -60.126 60.0412 57.8763 177.8108 -62.0219 -57.9676 61.9669 -177.8658 -0.1272 179.8439 -179.9895 -0.0184 -179.8201 0.1657 -0.0001 179.9857 179.9916 -0.0165 0.0274 -179.9807 0.0088 -179.9955 -179.9769 0.0187 -0.0193 179.9859 179.9891 -0.0058 0.0009 179.9958 -179.9948 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 246 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 9245 LenP2D= 29086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.48D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00297 0.00300 0.00307 0.00309 0.00311 0.00320 0.00408 0.00567 0.01365 0.01452 0.01745 0.01772 0.01981 0.02043 0.02071 0.02130 0.02150 0.02181 0.02319 0.03407 0.03412 0.03415 0.03426 0.03447 0.03480 0.03525 0.04058 0.04477 0.04695 0.04769 0.04771 0.04773 0.04779 0.04808 0.04855 0.05222 0.05483 0.05569 0.08246 0.08395 0.08403 0.08415 0.08433 0.08435 0.08439 0.09537 0.12143 0.12249 0.12252 0.12267 0.12280 0.12283 0.12286 0.12529 0.14094 0.15749 0.16000 0.16000 0.16000 0.16002 0.16004 0.16088 0.21056 0.21848 0.21905 0.21909 0.21910 0.21912 0.21995 0.22023 0.22193 0.22551 0.23517 0.24456 0.24831 0.25924 0.28815 0.28947 0.28997 0.29000 0.29017 0.29120 0.29571 0.31822 0.32099 0.32615 0.32639 0.32819 0.32846 0.32854 0.32857 0.32885 0.32900 0.32915 0.32916 0.32918 0.32920 0.32929 0.32982 0.33506 0.33975 0.34136 0.34173 0.34280 0.34860 0.34912 0.34938 0.35372 0.36164 0.37988 0.41403 0.41782 0.42105 0.43566 0.44007 0.46824 0.47641 0.47783 0.52773 RFO step: Lambda=-1.72138127D-07. 1 2 3 0.00178000 0.00000264 0.00000000 0.00000114 0.00000037 0.00000037 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 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 D108 D109 D110 D111 D112 D113 D114 2.65988 2.65207 1.92424 2.54163 2.67669 2.92056 2.92008 2.09729 2.09824 2.92051 2.09780 2.09821 2.91861 2.09697 2.09862 2.92043 2.09828 2.09801 2.93862 2.09742 2.09255 2.92142 2.09830 2.09813 2.83695 2.08558 2.09605 2.91816 2.09613 2.09623 2.71823 2.66357 2.66985 2.08930 2.09101 2.09094 2.66932 2.06976 2.66623 2.06780 2.69409 2.07060 2.07018 1.88357 2.19221 2.20740 1.83977 1.97623 1.90697 1.90628 1.90708 1.90887 1.85445 1.97841 1.90651 1.90728 1.90668 1.90679 1.85405 1.97460 1.90740 1.90769 1.90479 1.91047 1.85507 1.97803 1.90760 1.90705 1.90655 1.90654 1.85398 1.95958 1.90809 1.91599 1.92038 1.89845 1.85861 1.97868 1.90812 1.90787 1.90568 1.90558 1.85376 1.98269 1.90892 1.90580 1.86670 1.92458 1.87164 1.97207 1.90505 1.90523 1.91160 1.91176 1.85441 1.95294 2.13704 2.19305 1.82380 2.32180 2.13758 1.92470 2.26644 2.09204 1.94704 1.93670 1.93651 1.88156 1.88147 1.87778 2.03715 2.13513 2.11090 2.06005 2.09854 2.12460 2.12110 2.08124 2.08085 2.11845 2.08642 2.07831 -0.00175 3.12191 -3.13981 -0.01615 0.00185 3.13878 3.13987 -0.00639 0.00082 -3.12215 0.00039 -3.13945 3.14033 1.00987 -1.01168 1.01050 -1.11997 -3.14151 -1.01122 3.14150 1.11995 -3.13718 -1.01108 1.01241 -1.00740 1.11870 -3.14100 1.01583 -3.14126 -1.11777 -3.14122 1.01114 -1.01081 -1.01085 3.14151 1.11956 1.01052 -1.12031 3.14093 -3.13973 -1.00338 1.02945 1.01589 -3.13094 -1.09811 -1.00769 1.12866 -3.12169 3.14081 -1.01183 1.01059 -1.01096 1.11958 -3.14118 1.01011 3.14065 -1.12011 -3.10624 -1.02228 1.02089 1.04757 3.13153 -1.10848 -0.98220 1.10176 -3.13825 -3.14157 -1.01016 1.00986 1.00972 3.14113 -1.12203 -1.01007 1.12134 3.14136 -1.24690 1.87422 2.92841 -0.23365 0.89886 -2.26320 3.14149 -1.04329 1.04333 1.01376 3.11216 -1.08441 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-0.00006 -0.00010 -0.00001 -0.00016 -0.00020 -0.00011 0.00004 0.00000 0.00009 0.00150 0.00087 0.00053 -0.00010 -0.00114 -0.00083 0.00015 0.00046 -0.00080 -0.00052 -0.00002 0.00026 -0.00008 0.00006 -0.00038 -0.00025 0.00010 0.00016 -0.00019 -0.00013 -0.00005 -0.00011 -0.00018 -0.00024 2.65995 2.65219 1.92421 2.54167 2.67668 2.92064 2.92014 2.09729 2.09822 2.92061 2.09778 2.09819 2.91874 2.09695 2.09861 2.92050 2.09825 2.09798 2.93866 2.09739 2.09258 2.92144 2.09827 2.09811 2.83687 2.08560 2.09609 2.91815 2.09613 2.09623 2.71821 2.66365 2.66997 2.08931 2.09097 2.09091 2.66937 2.06977 2.66626 2.06781 2.69412 2.07060 2.07020 1.88354 2.19266 2.20698 1.83980 1.97642 1.90691 1.90627 1.90702 1.90890 1.85435 1.97857 1.90647 1.90728 1.90662 1.90679 1.85397 1.97482 1.90732 1.90771 1.90470 1.91045 1.85499 1.97821 1.90760 1.90701 1.90652 1.90649 1.85390 1.95995 1.90804 1.91584 1.92052 1.89833 1.85840 1.97883 1.90812 1.90785 1.90567 1.90555 1.85365 1.98280 1.90908 1.90591 1.86647 1.92497 1.87103 1.97220 1.90505 1.90524 1.91161 1.91176 1.85423 1.95291 2.13743 2.19270 1.82381 2.32172 2.13765 1.92471 2.26665 2.09182 1.94720 1.93678 1.93659 1.88140 1.88131 1.87777 2.03726 2.13496 2.11096 2.06023 2.09842 2.12454 2.12097 2.08133 2.08089 2.11844 2.08641 2.07834 -0.00120 3.12273 -3.14032 -0.01639 0.00062 3.13868 3.13971 -0.00541 0.00122 -3.12204 -0.00080 -3.13992 3.13958 1.00910 -1.01232 1.00975 -1.12073 3.14103 -1.01181 3.14089 1.11947 -3.13782 -1.01174 1.01162 -1.00805 1.11803 3.14139 1.01504 3.14112 -1.11870 3.14155 1.01063 -1.01119 -1.01124 3.14103 1.11921 1.01000 -1.12092 3.14045 -3.14058 -1.00384 1.02862 1.01505 -3.13139 -1.09893 -1.00837 1.12837 -3.12236 3.14046 -1.01210 1.01019 -1.01120 1.11942 -3.14148 1.00973 3.14035 -1.12055 -3.10703 -1.02317 1.01943 1.04649 3.13035 -1.11023 -0.98302 1.10084 -3.13975 3.14154 -1.01013 1.00969 1.00955 3.14107 -1.12230 -1.01009 1.12142 3.14124 -1.24306 1.87837 2.93214 -0.22962 0.90324 -2.25852 3.14143 -1.04339 1.04332 1.01360 3.11196 -1.08452 -1.01356 1.08480 -3.11168 0.00010 3.13950 -3.13843 0.00097 -3.13879 0.00363 -0.00125 3.14116 3.13887 -0.00263 -0.00005 -3.14155 0.00066 -3.14111 3.14145 -0.00033 -0.00052 3.14126 3.14098 -0.00043 0.00021 -3.14157 -3.14120 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.009361 0.001781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.570636e-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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 14 14 15 15 16 16 17 17 18 11 12 35 11 13 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 14 33 34 13 15 16 36 37 38 17 39 18 40 18 41 42 1.4075 1.4034 1.0183 1.345 1.4164 1.5455 1.5452 1.1098 1.1103 1.5455 1.1101 1.1103 1.5445 1.1097 1.1105 1.5454 1.1104 1.1102 1.555 1.1099 1.1073 1.5459 1.1104 1.1103 1.5012 1.1036 1.1092 1.5442 1.1092 1.1093 1.4384 1.4095 1.4128 1.1056 1.1065 1.1065 1.4125 1.0953 1.4109 1.0942 1.4256 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 11 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 14 14 33 1 1 2 1 1 13 2 2 12 10 10 10 36 36 37 12 12 17 13 13 18 15 15 18 16 16 17 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 35 35 13 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 2 9 9 13 15 15 12 16 16 36 37 38 37 38 38 17 39 39 18 40 40 18 41 41 17 42 42 107.9205 125.6046 126.4746 105.411 113.2297 109.2614 109.2215 109.2677 109.3704 106.2522 113.3546 109.2348 109.2791 109.2446 109.2511 106.2294 113.1361 109.286 109.3026 109.1365 109.4621 106.2875 113.3325 109.2974 109.2659 109.237 109.2365 106.2253 112.2755 109.3255 109.7782 110.0296 108.7733 106.4907 113.3701 109.327 109.3128 109.1874 109.1815 106.2126 113.5996 109.3729 109.194 106.9541 110.2704 107.237 112.9912 109.1513 109.1618 109.5264 109.5359 106.2497 111.8951 122.4432 125.6528 104.4961 133.0292 122.4742 110.2772 129.8576 119.8651 111.5574 110.9649 110.9541 107.8053 107.8005 107.5887 116.7203 122.334 120.9456 118.0322 120.2372 121.7305 121.5299 119.2464 119.2237 121.3781 119.5433 119.0785 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 35 35 11 11 35 35 13 13 11 11 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 31 31 32 32 8 8 8 33 33 33 34 34 34 1 1 15 15 1 1 13 13 2 2 12 12 12 12 39 39 13 13 40 40 15 15 41 1 1 1 1 1 1 1 1 2 2 2 2 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 5 5 5 6 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 11 11 11 11 12 12 12 12 11 11 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 9 2 9 13 15 13 15 1 9 12 16 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 1 2 1 2 1 2 36 37 38 36 37 38 36 37 38 2 16 2 16 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 -0.1005 178.8722 -179.8981 -0.9253 0.1057 179.8389 179.901 -0.3658 0.0472 -178.8859 0.0223 -179.8773 179.9278 57.8611 -57.965 57.8973 -64.1694 180.0045 -57.9388 179.9945 64.1684 -179.747 -57.9305 58.0069 -57.72 64.0965 180.0339 58.2027 180.0192 -64.0434 180.0212 57.9338 -57.9149 -57.9176 179.995 64.1463 57.8984 -64.189 179.9622 -179.8934 -57.4895 58.9834 58.2063 -179.3899 -62.917 -57.7364 64.6675 -178.8596 179.9554 -57.9738 57.9025 -57.9236 64.1473 -179.9764 57.8752 179.946 -64.1777 -177.9745 -58.5723 58.493 60.0215 179.4236 -63.5111 -56.2757 63.1264 -179.8083 180.0012 -57.878 57.8608 57.8527 179.9734 -64.2878 -57.8728 64.2479 179.9868 -71.4423 107.3847 167.7858 -13.3872 51.5011 -129.6719 179.9943 -59.7762 59.7783 58.0842 178.3137 -62.1319 -58.0752 62.1543 -178.2912 -0.0807 179.8304 -179.8495 0.0617 -179.7741 0.2554 -0.0803 179.9491 179.8898 -0.1208 -0.0016 -180.0122 0.0425 -179.9755 180.0134 -0.0046 -0.0351 179.972 179.9757 -0.0173 0.0146 -179.9924 -179.9674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:14,10,8,6,4,3,5,7,17,18,15,16,9,12,13,11,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:42NN2CCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s1;s2s12;s10;s12;s13;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294841 0.000000 5.624106 5.962085 0.000000 7.000577 7.282959 1.534610 0.000000 4.616519 4.825410 1.534666 2.535282 0.000000 8.109402 8.469774 2.535679 1.534665 3.900345 0.000000 3.220096 3.498363 2.532713 3.897966 1.533633 5.068392 0.000000 9.464013 9.780732 3.900488 2.535711 5.070993 1.534432 6.395105 0.000000 2.546128 2.529278 3.897688 5.067868 2.532586 6.394772 1.536290 7.603579 0.000000 10.620032 10.991848 5.072849 3.901893 6.398996 2.537170 7.605561 1.535252 8.915086 0.000000 1.426850 1.343622 5.032728 6.355093 3.856050 7.568370 2.500153 8.875164 1.488193 10.105519 0.000000 1.408527 2.330641 6.830282 8.258238 5.873055 9.316431 4.402997 10.713041 3.696151 11.825170 2.273206 0.000000 2.270781 1.412325 6.988018 8.390665 5.955276 9.497698 4.510324 10.872288 3.661119 12.019864 2.205865 1.440215 0.000000 11.955446 12.292110 6.395499 5.070161 7.605442 3.897438 8.912013 2.534456 10.138027 1.527065 11.400327 13.195899 13.371835 0.000000 2.575147 3.661675 7.971240 9.420143 7.116957 10.395596 5.647089 11.819182 5.044131 12.864488 3.662936 1.404159 2.484513 14.262658 0.000000 3.605121 2.559753 8.256096 9.668864 7.268461 10.735751 5.827706 12.124774 5.005830 13.238248 3.587690 2.464579 1.406477 14.605405 2.880615 0.000000 3.751846 4.180813 9.061773 10.533753 8.202703 11.499213 6.699554 12.942289 6.041238 13.973242 4.574406 2.378175 2.788723 15.388669 1.386631 2.450066 0.000000 4.149288 3.756202 9.187012 10.644635 8.268398 11.652560 6.775864 13.081201 6.026140 14.144537 4.545634 2.771388 2.390848 15.546600 2.452080 1.385835 1.418488 0.000000 5.831059 5.893823 1.107654 2.175821 2.176511 2.766531 2.765120 4.194122 4.192737 5.191978 5.156991 6.891859 6.906239 6.577678 8.032688 8.072582 9.013114 9.031144 0.000000 5.470615 6.198682 1.107007 2.175886 2.177841 2.765570 2.764328 4.193446 4.193879 5.190957 5.159612 6.684418 7.053282 6.576856 7.692894 8.340278 8.848915 9.133643 1.766035 0.000000 7.371840 7.334360 2.176555 1.107350 2.767024 2.175645 4.193562 2.766486 5.187877 4.195068 6.536321 8.590926 8.550921 5.190163 9.835472 9.783742 10.881639 10.859141 2.538543 3.093303 0.000000 7.090477 7.581494 2.177167 1.107048 2.767495 2.175877 4.193264 2.765693 5.188277 4.194823 6.538346 8.425902 8.670407 5.189465 9.560681 10.006139 10.746769 10.945125 3.093811 2.541410 1.765888 0.000000 5.161441 4.900711 2.175332 2.766810 1.107992 4.193794 2.176211 5.190609 2.764271 6.581826 4.146707 6.331093 6.177199 7.686368 7.657105 7.418484 8.643409 8.540856 2.536068 3.094014 2.535774 3.092451 0.000000 4.754430 5.266328 2.176144 2.763733 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4.374890 9.051027 5.729336 5.556744 6.628402 6.556216 2.540531 3.096510 4.397021 4.740697 2.537090 3.098333 5.375504 5.076033 1.767135 0.000000 9.531711 10.006048 4.196445 2.768644 5.192338 2.177387 6.580428 1.106890 7.685532 2.175322 9.008365 10.843763 11.090577 2.765761 11.932381 12.396334 13.117110 13.327749 4.736991 4.395435 3.091329 2.536505 5.372634 5.069993 2.541316 3.093838 6.709509 6.944765 0.000000 9.743190 9.820688 4.196412 2.768470 5.192167 2.177137 6.580986 1.107020 7.685475 2.175210 9.007294 10.972995 10.998043 2.765889 12.154205 12.218266 13.228492 13.257977 4.395260 4.736243 2.536991 3.089705 5.072765 5.367240 3.093705 2.540155 6.937065 6.715542 1.764669 0.000000 3.438351 2.659144 4.197313 5.195165 2.773194 6.583831 2.182387 7.690946 1.116389 9.053204 2.128475 4.384609 4.003257 10.205668 5.778909 5.210241 6.621800 6.385813 4.390935 4.741854 5.074305 5.379877 2.538549 3.104525 6.943110 6.709030 3.104167 2.527299 7.818106 7.611285 0.000000 2.800431 3.290714 4.201562 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4.252214 5.283892 5.253595 6.986287 6.998235 6.687161 8.126338 8.168835 9.131540 9.150640 0.000000 5.599598 6.313818 1.110339 2.179747 2.181455 2.811067 2.810470 4.253315 4.255496 5.284222 5.274837 6.822117 7.178832 6.687436 7.836181 8.475440 9.020071 9.300456 1.776050 0.000000 7.479369 7.405467 2.179747 1.110107 2.808062 2.179852 4.247495 2.810705 5.267730 4.253475 6.635252 8.693963 8.627548 5.275736 9.944492 9.853762 11.003482 10.963733 2.534862 3.095035 0.000000 7.231359 7.671509 2.180485 1.110327 2.809661 2.180100 4.251493 2.810743 5.270566 4.254031 6.652301 8.562860 8.774903 5.276110 9.709109 10.109616 10.911430 11.089329 3.095558 2.535292 1.775988 0.000000 5.203119 4.914340 2.179864 2.809174 1.109670 4.251560 2.177246 5.280217 2.796178 6.688984 4.188214 6.370554 6.193815 7.817043 7.700896 7.429534 8.700478 8.584206 2.534772 3.096289 2.579302 3.132984 0.000000 4.836879 5.304037 2.180727 2.810378 1.110541 4.253319 2.182112 5.282094 2.797881 6.691372 4.212087 6.187717 6.394826 7.819400 7.391865 7.763195 8.581283 8.741599 3.095832 2.536901 3.132629 2.581883 1.776486 0.000000 8.182493 8.790627 2.812225 2.180724 4.254104 1.110360 5.281780 2.179904 6.689223 2.811740 7.812027 9.395808 9.712889 4.250826 10.380096 10.975990 11.554161 11.822293 3.135080 2.583455 3.095817 2.536135 4.787365 4.447527 0.000000 8.402336 8.559193 2.811525 2.180212 4.252668 1.110219 5.278355 2.179793 6.686633 2.811298 7.797269 9.515349 9.579818 4.250502 10.600572 10.740664 11.641123 11.704506 2.583084 3.134736 2.535091 3.095659 4.444247 4.787821 1.776057 0.000000 3.023757 3.973160 2.803802 4.248663 2.179872 5.277103 1.109906 6.686240 2.198266 7.822335 2.824654 4.263448 4.698238 9.199074 5.334510 6.043068 6.526764 6.824315 3.121825 2.578150 4.781382 4.445890 3.093541 2.541933 5.161575 5.453152 0.000000 3.572716 3.421388 2.821566 4.260489 2.183795 5.293850 1.107329 6.699376 2.180066 7.838190 2.775334 4.517417 4.410252 9.212461 5.750267 5.598235 6.677286 6.614040 2.592780 3.151668 4.447149 4.794857 2.530201 3.099065 5.477552 5.175817 1.776461 0.000000 9.724719 10.146098 4.255074 2.812535 5.282805 2.181079 6.689616 1.110371 7.816162 2.179728 9.172573 11.033783 11.246586 2.802585 12.136342 12.551001 13.337220 13.525046 4.788907 4.447219 3.135573 2.583825 5.460970 5.165708 2.536068 3.096090 6.814593 7.052653 0.000000 9.909947 9.945785 4.254210 2.811719 5.281176 2.180830 6.686458 1.110284 7.813455 2.179587 9.159532 11.135301 11.131406 2.802617 12.325002 12.345285 13.412188 13.421768 4.446815 4.788185 2.583026 3.134416 5.162327 5.460945 3.096013 2.535937 7.037590 6.820535 1.775971 0.000000 3.409348 2.619284 4.247011 5.270719 2.803183 6.680869 2.185128 7.812852 1.103640 9.196554 2.106668 4.364337 3.967815 10.368584 5.764369 5.175673 6.623405 6.380511 4.441973 4.785843 5.148860 5.448412 2.569588 3.123626 7.036520 6.806756 3.104607 2.526538 7.935373 7.731868 0.000000 2.815625 3.294682 4.244545 5.269454 2.801953 6.679298 2.186915 7.812117 1.109181 9.195727 2.153558 4.090707 4.275071 10.368316 5.341642 5.644966 6.464196 6.590412 4.781885 4.439764 5.446849 5.149246 3.125185 2.567375 6.805980 7.033406 2.549438 3.094105 7.733063 7.933455 1.781513 0.000000 10.931276 11.133602 5.281914 4.251741 6.688093 2.809721 7.820788 2.178409 9.200065 1.109224 10.358238 12.065434 12.159956 2.181751 13.115161 13.314800 14.175437 14.267027 5.164030 5.461175 4.443626 4.785893 6.810617 7.040758 3.133167 2.580946 7.939935 7.756741 3.093545 2.533139 9.285933 9.453577 0.000000 10.763634 11.312691 5.282506 4.252312 6.689377 2.809773 7.823396 2.178583 9.202346 1.109276 10.369688 11.971717 12.265274 2.181912 12.937960 13.505471 14.104369 14.363973 5.460982 5.164854 4.785867 4.445209 7.039581 6.814551 2.581400 3.132416 7.742962 7.961317 2.533727 3.093557 9.455964 9.286205 1.774677 0.000000 1.018265 3.250971 5.545880 6.906428 4.600910 7.999318 3.304691 9.359403 2.839923 10.515824 2.164925 2.169212 3.240626 11.863183 2.978070 4.539589 4.330206 4.952881 5.867594 5.248937 7.382446 6.901236 5.290094 4.591792 7.797209 8.226061 2.777361 3.817985 9.356888 9.716695 3.858052 2.820139 10.687064 10.361118 0.000000 13.029420 13.357651 7.362805 6.099480 8.670992 4.781951 9.940327 3.540319 11.240973 2.204913 12.494487 14.244071 14.413227 1.105611 15.284034 15.626988 16.418230 16.576582 7.466097 7.466560 6.265618 6.266223 8.787551 8.790160 4.939734 4.939273 10.016336 10.031226 3.819243 3.819177 11.327705 11.327349 2.530147 2.530263 12.688807 0.000000 12.286299 12.695842 6.724272 5.317240 7.859605 4.284151 9.238616 2.843287 10.412667 2.198119 11.752036 13.577328 13.790478 1.106514 14.647041 15.070779 15.842884 16.037509 7.074072 6.846421 5.496182 5.199882 7.980827 7.781765 4.473305 4.814528 9.328627 9.508642 2.616060 3.164746 10.501702 10.349122 3.108083 2.548032 11.897258 1.787435 0.000000 12.434149 12.535372 6.723641 5.316689 7.858394 4.283953 9.236232 2.843122 10.410518 2.197955 11.741715 13.660341 13.696120 1.106478 14.804538 14.898887 15.906343 15.949975 6.845801 7.073814 5.198983 5.495710 7.778281 7.981751 4.814669 4.472959 9.493570 9.336765 3.164492 2.615964 10.347822 10.500398 2.547535 3.108085 12.183731 1.787352 1.785668 0.000000 2.954671 4.541402 8.261623 9.711101 7.451283 10.665869 6.014611 12.102868 5.502983 13.139101 4.256593 2.199478 3.497834 14.556572 1.095270 3.994196 2.187697 3.470947 8.385126 7.874116 10.205646 9.790428 8.086432 7.553131 10.369295 10.762227 5.467940 6.180909 12.167833 12.503945 6.336296 5.635817 13.215341 12.897801 2.978695 15.306194 14.644456 14.926368 0.000000 4.425305 2.875136 8.705728 10.065867 7.652163 11.191794 6.298912 12.547862 5.407702 13.714001 4.116957 3.462847 2.179550 15.058951 3.993183 1.094231 3.472603 2.193606 8.442091 8.946815 10.033248 10.461682 7.610722 8.164873 11.380902 10.988200 6.623114 5.915582 12.868974 12.522577 5.353382 6.117558 13.546152 13.866645 5.419414 15.886985 15.364655 15.074046 5.088423 0.000000 4.716059 5.310828 10.128001 11.625375 9.275943 12.586220 7.756646 14.058852 7.109035 15.087018 5.645831 3.401638 3.912787 16.534253 2.169840 3.454477 1.095713 2.181368 10.063534 9.877043 11.990343 11.834542 9.730646 9.535592 12.385772 12.534757 7.422277 7.667013 14.233557 14.362958 7.693537 7.443050 15.042041 14.918389 5.141568 17.274069 16.717086 16.827960 2.511140 4.365563 0.000000 5.255671 4.713131 10.316521 11.780524 9.363823 12.815997 7.874060 14.256995 7.080873 15.343691 5.601933 3.887386 3.417472 16.761550 3.456032 2.171408 2.179602 1.095493 10.094439 10.322383 11.927276 12.121045 9.549121 9.787702 12.821268 12.638192 7.876938 7.571103 14.540978 14.379376 7.326527 7.634905 15.193370 15.346097 6.045595 17.537259 17.039307 16.900802 4.359188 2.526657 2.493018 0.000000 1.8112958 0.0803662 0.0794574 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= 209 209 210 210 210 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 12246 NPrTT= 61176 LenC2= 9160 LenP2D= 28825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.15D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -732.189077628424 -732.284463463504 -0.095385835080 -732.533371708464 -0.248908244960 -731.918108181740 0.615263526724 -732.544046793865 -0.625938612125 -732.611610187340 -0.067563393475 -732.612109553034 -0.000499365694 -732.612158302355 -0.000048749321 -732.612165852565 -0.000007550210 -732.611963962843 0.000201889723 -732.611964147259 -0.000000184416 -732.611964171347 -0.000000024088 -732.611964285593 -0.000000114247 -732.611964297736 -0.000000012143 -732.611964298207 -0.000000000470 -732.611964298219 -0.000000000013 -732.611964298234 -0.000000000015 -732.611964298 17 7.291315980122e+02 -4.021442533794e+03 1.399246504601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.85101307e-01 -1.06465411e+00 6.99462576e-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 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 0.011942831 0.024495673 -0.017558972 -0.003257652 0.002720169 0.000521034 -0.000858777 0.004515518 0.003900172 0.001071667 -0.004103979 -0.004696917 0.001206391 -0.003218224 -0.004113967 -0.001321814 0.004349448 0.004342723 -0.002577802 0.002072211 -0.000766985 -0.000158278 -0.004137288 -0.004518192 0.001314042 0.011182371 0.002012417 -0.001112713 0.000244510 0.000115866 0.012991797 -0.006546252 0.004500900 -0.004266897 0.002684096 0.000537181 -0.010418151 -0.006477515 0.007004550 -0.005472398 -0.002184314 -0.002312841 -0.014747824 -0.002727171 0.008006261 -0.011496661 0.012233758 -0.000555324 0.015547761 -0.000285476 -0.006989192 0.014054607 -0.008197479 -0.002499985 -0.000021273 0.001365222 -0.000855541 0.000006299 -0.001612527 0.001489823 0.000100948 0.001290607 -0.001371248 0.000084500 -0.001515960 0.001477473 0.000416919 0.000720378 -0.001306700 0.000077392 -0.001517545 0.001703055 0.000004611 -0.001576056 0.001433716 -0.000045970 0.001443861 -0.001256939 -0.000752355 -0.001977991 0.001299668 0.000058944 0.000857311 0.001781798 0.000038945 -0.001575972 0.001631894 0.000007671 0.001614635 -0.001464439 0.002679250 -0.007556527 -0.001485097 -0.000727546 -0.002642202 -0.000739443 0.000809884 0.001008966 -0.000622041 0.000832422 -0.000782928 0.000978128 -0.008195635 -0.010418669 0.008819496 -0.005646826 -0.002996641 -0.003089433 -0.000052677 -0.001572548 0.006708392 -0.000173971 0.006733366 -0.001124421 0.000535052 -0.007114330 0.003070912 0.000778380 0.003363664 -0.001971661 0.002935814 -0.003161307 0.000162618 0.003809093 0.001003140 -0.002198739 0.024495673 0.005395812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -732.617211518998 -732.617218770278 -0.000007251279 -732.617218605407 0.000000164871 -732.617218812770 -0.000000207363 -732.617218817488 -0.000000004718 -732.617218819184 -0.000000001696 -732.617218819225 -0.000000000041 -732.617218819231 -0.000000000005 -732.617218819 8 7.286882875172e+02 -4.000588211042e+03 1.389057704661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81396 0.76194 0.39339 0.88740 0.85716 0.85433 -0.03469 0.10841 0.16785 1.17426 0.81436 0.72497 0.68424 0.87608 0.91124 0.91126 0.15487 0.22243 0.22239 1.17433 0.81415 0.74475 0.54042 0.88763 0.90653 0.83656 0.06845 0.18153 0.22594 1.17438 0.81407 0.75147 0.55823 0.88695 0.91865 0.80964 0.05988 0.16100 0.21985 1.17442 0.81417 0.75450 0.52325 0.89778 0.89821 0.80438 0.09908 0.08254 0.16760 1.17440 0.81418 0.75291 0.52303 0.90834 0.88231 0.81548 0.14877 0.00258 0.21279 0.51360 0.28751 0.51384 0.29450 0.51365 0.29199 0.51379 0.29496 0.51359 0.28309 0.51383 0.29494 0.51367 0.29746 0.51358 0.29525 0.51476 0.29861 0.51274 0.25704 0.51355 0.29916 0.51349 0.29788 0.50887 0.24291 0.51055 0.27518 0.51416 0.29031 0.51421 0.29131 0.49155 0.20502 0.51139 0.27309 0.51096 0.27962 0.51093 0.27895 0.51478 0.25536 0.51322 0.23941 0.51599 0.26215 0.51597 0.26029 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 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 -0.456608 -0.065893 -0.386785 -0.380219 -0.364505 -0.372705 -0.387811 -0.353158 -0.519116 -0.356759 0.160208 0.291363 0.015906 -0.696099 -0.380287 -0.354102 -0.215932 -0.234793 0.198888 0.191660 0.194356 0.191249 0.203319 0.191232 0.188870 0.191166 0.186628 0.230222 0.187284 0.188627 0.248224 0.214264 0.195530 0.194474 0.303429 0.215520 0.209415 0.210120 0.229857 0.247372 0.221854 0.223737 0.00000 -7.72488234e-01 -1.09694583e+00 6.92392494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9635 -2.7882 1.7599 3.8375 -113.8500 -109.7928 -109.7461 -9.2255 0.7216 -4.2839 -2.7204 1.3368 1.3836 -9.2255 0.7216 -4.2839 151.6832 -14.5002 3.8875 40.0520 -32.4953 -28.8640 29.6164 0.1876 5.9336 -12.5812 -17259.8280 -605.6516 -425.9641 -153.8003 -214.5408 -102.2685 -33.5782 9.9603 -23.8563 -2923.1245 -2982.7096 -172.4547 -97.7613 15.1943 3.4171 0 -732.6172188 5.178E-9 2.913E-5 -2.0225347,0.9938944,1.0286403,-6.8589072,0.5365162,-3.1849858 C01 [X(C16H24N2)] -0.7724882 -1.0969458 0.6923925 @ -0.000065976 -0.000017876 -0.000095346 0.000035613 -0.000038707 0.000123716 0.000001095 0.000008883 0.000016263 0.000007795 -0.000010420 -0.000004586 -0.000004252 -0.000025740 -0.000021279 -0.000001441 0.000008551 0.000011215 0.000009185 0.000024528 0.000079212 -0.000000498 -0.000014547 -0.000009544 0.000003523 -0.000064195 -0.000070559 -0.000020083 0.000027161 0.000027134 -0.000050963 0.000051795 -0.000000802 0.000060173 0.000079222 0.000074542 -0.000062294 -0.000021531 -0.000078411 0.000048973 -0.000005728 -0.000000300 0.000051175 -0.000000152 -0.000014990 0.000036306 -0.000056835 -0.000029584 -0.000011858 -0.000049012 0.000023760 -0.000008086 0.000045500 -0.000017768 -0.000001790 0.000000947 -0.000007055 -0.000000464 -0.000002062 -0.000001946 0.000001084 0.000006809 0.000001335 -0.000001607 0.000001017 0.000001541 0.000004098 0.000006543 -0.000000013 0.000000689 0.000001095 0.000003331 0.000000408 -0.000000975 0.000001169 -0.000000227 0.000002232 -0.000000904 -0.000001023 -0.000004112 -0.000008137 -0.000003022 -0.000000522 -0.000019364 -0.000001234 0.000003447 0.000003181 -0.000000103 0.000007150 0.000004463 -0.000001238 0.000008597 0.000000511 0.000000012 0.000055247 0.000020175 0.000001553 -0.000002997 -0.000001963 0.000001016 -0.000005386 -0.000002199 0.000027032 -0.000026933 -0.000006274 -0.000016890 0.000001344 0.000001850 -0.000008518 -0.000000284 0.000007260 -0.000009030 0.000007735 0.000000290 -0.000022998 -0.000009897 0.000006087 -0.000004898 0.000011988 -0.000002262 0.000003099 0.000000371 -0.000013052 0.000005664 -0.000002252 -0.000000700 220.18459999999993 AuxInfo=1/0/N:14,10,8,6,4,3,5,7,17,18,15,16,9,12,13,11,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:42NN2CCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s1;s2s12;s10;s12;s13;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000252336 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:14,10,8,6,4,3,5,7,17,18,15,16,9,12,13,11,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:42NN2CCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s1;s2s12;s10;s12;s13;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27937.inp" -scrdir="/scratch/" chk=000252336-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 000252336 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000038 0.072230 0.026727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.831568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.2250115408 228 528 228 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:14,10,8,6,4,3,5,7,17,18,15,16,9,12,13,11,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:42NN2CCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s1;s2s12;s10;s12;s13;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280803 0.000000 5.731631 6.054497 0.000000 7.130767 7.379015 1.545491 0.000000 4.686473 4.872526 1.545239 2.580730 0.000000 8.272639 8.605557 2.582772 1.545466 3.964663 0.000000 3.263777 3.551142 2.578483 3.961672 1.544465 5.161249 0.000000 9.648773 9.925292 3.965836 2.582389 5.163118 1.545424 6.507793 0.000000 2.549923 2.533081 3.961419 5.154457 2.573780 6.505221 1.555049 7.736815 0.000000 10.834210 11.171612 5.166121 3.966423 6.511254 2.583349 7.744593 1.545948 9.071546 0.000000 1.407546 1.344975 5.135233 6.471658 3.921842 7.717668 2.557563 9.040943 1.501247 10.300829 0.000000 1.403415 2.342557 6.941971 8.386750 5.942885 9.482493 4.455925 10.896309 3.710224 12.041777 2.272970 0.000000 2.247055 1.416442 7.085612 8.495040 6.006220 9.643529 4.558952 11.028180 3.663999 12.212467 2.197220 1.438423 0.000000 12.189272 12.481252 6.507354 5.159100 7.739822 3.961825 9.069566 2.576718 10.313483 1.544221 11.610923 13.429313 13.575277 0.000000 2.579900 3.681608 8.086528 9.555576 7.190273 10.569704 5.698827 12.012570 5.061239 13.092379 3.666827 1.409501 2.496581 14.509497 0.000000 3.590682 2.562697 8.356975 9.771958 7.319173 10.884169 5.880653 12.279225 5.012273 13.433023 3.584492 2.467606 1.412823 14.807874 2.898966 0.000000 3.774492 4.215757 9.199724 10.686666 8.294830 11.694340 6.776613 13.152656 6.079483 14.221291 4.598732 2.402581 2.817360 15.652599 1.412540 2.473420 0.000000 4.161879 3.787321 9.318315 10.782924 8.350636 11.835761 6.853191 13.273605 6.060193 14.377042 4.567528 2.792182 2.420817 15.789783 2.476680 1.410907 1.425650 0.000000 5.916730 5.988003 1.109840 2.179894 2.179753 2.811173 2.804872 4.253372 4.252214 5.283892 5.253594 6.986287 6.998235 6.687161 8.126339 8.168835 9.131540 9.150640 0.000000 5.599599 6.313819 1.110339 2.179747 2.181455 2.811067 2.810470 4.253315 4.255496 5.284222 5.274837 6.822117 7.178832 6.687436 7.836182 8.475440 9.020072 9.300456 1.776051 0.000000 7.479369 7.405467 2.179747 1.110107 2.808062 2.179852 4.247496 2.810704 5.267730 4.253475 6.635252 8.693963 8.627548 5.275736 9.944492 9.853762 11.003482 10.963733 2.534862 3.095035 0.000000 7.231359 7.671509 2.180485 1.110327 2.809661 2.180100 4.251493 2.810743 5.270566 4.254031 6.652301 8.562860 8.774903 5.276110 9.709109 10.109617 10.911430 11.089329 3.095558 2.535292 1.775988 0.000000 5.203119 4.914339 2.179865 2.809174 1.109669 4.251560 2.177247 5.280217 2.796178 6.688984 4.188214 6.370554 6.193815 7.817043 7.700896 7.429534 8.700478 8.584205 2.534772 3.096290 2.579302 3.132984 0.000000 4.836879 5.304037 2.180727 2.810378 1.110540 4.253319 2.182112 5.282094 2.797881 6.691372 4.212087 6.187717 6.394826 7.819400 7.391866 7.763195 8.581283 8.741598 3.095832 2.536901 3.132629 2.581884 1.776485 0.000000 8.182493 8.790626 2.812224 2.180724 4.254103 1.110359 5.281780 2.179904 6.689223 2.811740 7.812027 9.395807 9.712889 4.250826 10.380096 10.975989 11.554160 11.822292 3.135079 2.583454 3.095817 2.536135 4.787364 4.447527 0.000000 8.402336 8.559193 2.811525 2.180212 4.252668 1.110218 5.278356 2.179793 6.686633 2.811298 7.797268 9.515348 9.579819 4.250502 10.600572 10.740665 11.641123 11.704506 2.583084 3.134736 2.535092 3.095659 4.444247 4.787822 1.776057 0.000000 3.023757 3.973160 2.803803 4.248663 2.179872 5.277103 1.109906 6.686240 2.198265 7.822335 2.824654 4.263447 4.698238 9.199074 5.334510 6.043068 6.526764 6.824315 3.121825 2.578150 4.781382 4.445890 3.093540 2.541933 5.161574 5.453152 0.000000 3.572716 3.421388 2.821567 4.260490 2.183796 5.293849 1.107329 6.699376 2.180066 7.838190 2.775334 4.517416 4.410252 9.212461 5.750267 5.598235 6.677286 6.614039 2.592780 3.151668 4.447150 4.794858 2.530202 3.099065 5.477551 5.175818 1.776461 0.000000 9.724719 10.146098 4.255073 2.812535 5.282804 2.181080 6.689616 1.110370 7.816162 2.179727 9.172572 11.033783 11.246586 2.802585 12.136342 12.551001 13.337220 13.525046 4.788907 4.447218 3.135573 2.583825 5.460970 5.165708 2.536068 3.096090 6.814593 7.052653 0.000000 9.909948 9.945786 4.254209 2.811719 5.281175 2.180830 6.686459 1.110284 7.813456 2.179587 9.159532 11.135301 11.131406 2.802617 12.325002 12.345285 13.412189 13.421768 4.446815 4.788185 2.583027 3.134416 5.162327 5.460945 3.096013 2.535937 7.037590 6.820535 1.775971 0.000000 3.409348 2.619284 4.247012 5.270719 2.803183 6.680868 2.185128 7.812852 1.103640 9.196554 2.106668 4.364336 3.967815 10.368584 5.764369 5.175673 6.623405 6.380511 4.441973 4.785843 5.148860 5.448412 2.569588 3.123626 7.036519 6.806756 3.104606 2.526538 7.935373 7.731868 0.000000 2.815625 3.294682 4.244546 5.269454 2.801954 6.679298 2.186915 7.812117 1.109181 9.195727 2.153558 4.090706 4.275071 10.368316 5.341643 5.644966 6.464196 6.590412 4.781885 4.439764 5.446849 5.149246 3.125185 2.567375 6.805979 7.033406 2.549438 3.094105 7.733063 7.933455 1.781513 0.000000 10.931276 11.133602 5.281914 4.251741 6.688093 2.809722 7.820789 2.178409 9.200065 1.109224 10.358238 12.065434 12.159956 2.181750 13.115161 13.314800 14.175438 14.267027 5.164030 5.461176 4.443626 4.785893 6.810617 7.040759 3.133168 2.580947 7.939935 7.756742 3.093545 2.533139 9.285934 9.453577 0.000000 10.763634 11.312691 5.282505 4.252312 6.689376 2.809773 7.823396 2.178583 9.202345 1.109276 10.369687 11.971717 12.265274 2.181911 12.937960 13.505472 14.104369 14.363973 5.460981 5.164854 4.785867 4.445208 7.039580 6.814551 2.581401 3.132416 7.742962 7.961317 2.533726 3.093556 9.455964 9.286205 1.774678 0.000000 1.018266 3.250972 5.545881 6.906428 4.600910 7.999317 3.304691 9.359403 2.839923 10.515824 2.164925 2.169212 3.240626 11.863183 2.978071 4.539590 4.330207 4.952881 5.867594 5.248937 7.382445 6.901236 5.290094 4.591792 7.797208 8.226060 2.777361 3.817985 9.356888 9.716695 3.858052 2.820140 10.687064 10.361118 0.000000 13.029420 13.357651 7.362804 6.099481 8.670992 4.781951 9.940327 3.540319 11.240973 2.204913 12.494486 14.244071 14.413227 1.105611 15.284035 15.626989 16.418230 16.576582 7.466098 7.466560 6.265618 6.266223 8.787551 8.790161 4.939734 4.939273 10.016336 10.031226 3.819243 3.819177 11.327705 11.327349 2.530147 2.530263 12.688807 0.000000 12.286299 12.695841 6.724272 5.317239 7.859605 4.284151 9.238616 2.843287 10.412667 2.198119 11.752035 13.577327 13.790478 1.106514 14.647041 15.070779 15.842884 16.037509 7.074072 6.846420 5.496181 5.199881 7.980826 7.781765 4.473305 4.814527 9.328627 9.508642 2.616060 3.164745 10.501702 10.349121 3.108082 2.548031 11.897258 1.787435 0.000000 12.434149 12.535372 6.723641 5.316689 7.858394 4.283954 9.236232 2.843122 10.410518 2.197955 11.741714 13.660340 13.696120 1.106479 14.804538 14.898887 15.906343 15.949975 6.845801 7.073814 5.198983 5.495709 7.778281 7.981750 4.814669 4.472959 9.493570 9.336765 3.164492 2.615964 10.347822 10.500398 2.547535 3.108084 12.183731 1.787352 1.785667 0.000000 2.954671 4.541403 8.261623 9.711101 7.451284 10.665869 6.014610 12.102868 5.502982 13.139101 4.256593 2.199478 3.497834 14.556571 1.095270 3.994197 2.187697 3.470947 8.385126 7.874116 10.205646 9.790428 8.086432 7.553131 10.369294 10.762227 5.467940 6.180909 12.167833 12.503945 6.336296 5.635817 13.215342 12.897800 2.978695 15.306194 14.644456 14.926368 0.000000 4.425304 2.875135 8.705728 10.065866 7.652163 11.191793 6.298912 12.547861 5.407702 13.714000 4.116957 3.462847 2.179549 15.058950 3.993182 1.094230 3.472603 2.193606 8.442090 8.946815 10.033247 10.461682 7.610722 8.164873 11.380901 10.988200 6.623113 5.915581 12.868973 12.522576 5.353382 6.117558 13.546152 13.866645 5.419414 15.886985 15.364655 15.074045 5.088422 0.000000 4.716058 5.310829 10.128001 11.625374 9.275943 12.586220 7.756645 14.058851 7.109035 15.087018 5.645831 3.401638 3.912786 16.534253 2.169839 3.454477 1.095714 2.181368 10.063534 9.877043 11.990343 11.834543 9.730646 9.535592 12.385772 12.534757 7.422277 7.667013 14.233556 14.362958 7.693537 7.443050 15.042041 14.918389 5.141568 17.274069 16.717086 16.827959 2.511139 4.365563 0.000000 5.255671 4.713131 10.316522 11.780524 9.363824 12.815997 7.874059 14.256995 7.080872 15.343690 5.601933 3.887386 3.417471 16.761550 3.456031 2.171408 2.179602 1.095493 10.094438 10.322383 11.927276 12.121046 9.549121 9.787701 12.821267 12.638192 7.876938 7.571103 14.540977 14.379376 7.326527 7.634905 15.193370 15.346097 6.045595 17.537259 17.039307 16.900802 4.359188 2.526657 2.493018 0.000000 C16H24N2 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 0 220.18459999999993 AuxInfo=1/0/N:14,10,8,6,4,3,5,7,17,18,15,16,9,12,13,11,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:42NN2CCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s1;s2s12;s10;s12;s13;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8112960 0.0803662 0.0794574 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= 12246 NPrTT= 61176 LenC2= 9160 LenP2D= 28825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.15D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -732.215482353031 -732.305388135905 -0.089905782874 -732.539466708259 -0.234078572354 -731.931398324454 0.608068383805 -732.549386139498 -0.617987815044 -732.616772872539 -0.067386733041 -732.617226872574 -0.000454000035 -732.617279514383 -0.000052641809 -732.617286652210 -0.000007137828 -732.617170094558 0.000116557652 -732.617170361333 -0.000000266775 -732.617170352148 0.000000009185 -732.617170496465 -0.000000144317 -732.617170508809 -0.000000012343 -732.617170509257 -0.000000000448 -732.617170509275 -0.000000000018 -732.617170509277 -0.000000000002 -732.617170509 17 7.286884769577e+02 -4.000588493322e+03 1.389057834314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791402. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 3.64D+02 1.01D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.14D+02 2.16D+00. 126 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 4.35D-01 8.10D-02. 124 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.55D-04 9.31D-04. 60 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 2.12D-08 1.48D-05. 4 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 3.08D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.03D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 568 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.381 17.008 159.323 25.044 -13.224 137.537 383.782 35.656 311.647 62.546 -51.678 253.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2378.600S Wed Feb 7 21:55:25 2018 -14.04879 -13.98050 -9.96557 -9.94138 -9.92103 -9.90924 -9.90910 -9.90244 -9.90076 -9.89891 -9.89785 -9.89362 -9.88995 -9.88755 -9.88689 -9.88589 -9.88481 -9.87837 -0.93031 -0.80012 -0.76551 -0.73638 -0.72061 -0.69758 -0.67120 -0.66841 -0.64427 -0.61073 -0.56975 -0.56506 -0.53902 -0.53391 -0.52321 -0.51340 -0.50888 -0.48341 -0.45202 -0.43021 -0.41704 -0.41437 -0.39831 -0.39358 -0.38791 -0.38434 -0.37916 -0.37499 -0.35972 -0.35638 -0.35507 -0.33089 -0.32909 -0.31853 -0.31233 -0.30933 -0.30292 -0.30227 -0.29265 -0.28778 -0.28558 -0.27778 -0.27653 -0.27164 -0.26609 -0.25939 -0.21201 -0.20160 -0.19641 -0.04576 -0.01318 0.01297 0.04651 0.07954 0.08597 0.08963 0.09448 0.10591 0.10926 0.11841 0.12127 0.12362 0.12717 0.13372 0.13688 0.14598 0.14739 0.15097 0.15565 0.15744 0.16183 0.16610 0.17154 0.17410 0.17831 0.18327 0.18933 0.19160 0.19534 0.19618 0.20269 0.20926 0.21744 0.22371 0.22751 0.22836 0.23399 0.24084 0.24563 0.24747 0.25599 0.26817 0.27541 0.27772 0.27967 0.28293 0.29618 0.30109 0.30736 0.31044 0.31560 0.32403 0.33458 0.33581 0.33904 0.34274 0.34544 0.34908 0.36710 0.36855 0.37457 0.37862 0.38178 0.38986 0.39555 0.39893 0.40487 0.40760 0.41287 0.42018 0.43349 0.43535 0.44147 0.45168 0.46927 0.47413 0.48442 0.48674 0.49361 0.49591 0.50367 0.51656 0.53737 0.54512 0.55750 0.56168 0.57453 0.59046 0.60726 0.61418 0.62960 0.63270 0.65222 0.66548 0.70219 0.71181 0.73357 0.77694 0.81056 0.82689 0.84365 0.87698 0.90362 0.91461 0.91627 0.94216 0.94971 0.95803 0.96199 0.97268 0.97525 0.98993 0.99289 1.01332 1.01770 1.02356 1.03417 1.05030 1.08384 1.08555 1.10467 1.11676 1.12216 1.13035 1.14942 1.15791 1.16469 1.17257 1.17725 1.18547 1.19254 1.20191 1.22850 1.28548 1.30276 1.31363 1.38511 1.44839 1.45396 1.46479 1.50569 1.54596 22.34500 22.46272 22.51742 22.54548 22.56217 22.57754 22.59249 22.62182 22.64295 22.64788 22.66331 22.67325 22.68030 22.68795 22.69193 22.77658 31.49514 31.57449 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 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 -0.456629 -0.065941 -0.386733 -0.380165 -0.364455 -0.372657 -0.387722 -0.353099 -0.519103 -0.356749 0.160241 0.291467 0.015808 -0.696057 -0.380362 -0.354071 -0.215933 -0.234778 0.198863 0.191635 0.194330 0.191224 0.203295 0.191209 0.188846 0.191141 0.186605 0.230201 0.187259 0.188601 0.248214 0.214271 0.195515 0.194462 0.303430 0.215515 0.209402 0.210104 0.229854 0.247364 0.221860 0.223740 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 -0.153198 -0.065941 0.003765 0.005389 0.030048 0.007330 0.029084 0.022761 -0.056618 0.033228 0.160241 0.291467 0.015808 -0.061036 -0.150508 -0.106707 0.005926 -0.011038 0.00000 -7.76523566e-01 1.02088834e+00 -7.96319031e-01 2.71380647e+02 1.70076985e+01 1.59323056e+02 2.50438444e+01 -1.32243997e+01 1.37537473e+02 -26.1370 -0.0009 0.0001 0.0007 1.9234 5.0908 13.9297 18.4021 25.7260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.6722 18.2744 25.6342 34.7562 59.7608 64.8307 87.8171 109.4715 131.9694 138.2890 145.8215 152.9179 211.8648 227.9087 252.0810 255.7118 289.0109 341.0594 373.1731 432.4665 456.0299 466.7549 481.4086 530.6213 582.1631 593.4382 612.8875 668.9121 717.8528 720.4841 725.5487 731.3900 753.5850 759.8251 771.4437 809.6429 826.5799 855.7639 870.5699 884.6315 888.6288 934.4382 944.8735 964.1003 974.5751 989.5275 995.3888 1006.8572 1012.1552 1036.0625 1051.1139 1067.6161 1079.5687 1080.8396 1083.9737 1109.9684 1120.6472 1159.0423 1182.4338 1202.4994 1209.0022 1211.3570 1222.1247 1244.1925 1248.3754 1260.5378 1272.6460 1279.8320 1282.7739 1286.1240 1292.9239 1295.8215 1305.6898 1314.7450 1336.5064 1350.6422 1356.1321 1357.6250 1364.3708 1390.3537 1413.0219 1444.7246 1453.3420 1459.4265 1460.5164 1463.2821 1466.3598 1472.5123 1474.6055 1477.2206 1478.9741 1484.6220 1488.2271 1527.3054 1594.3942 1634.1523 2949.9557 2950.6165 2952.4076 2955.5854 2961.4095 2966.9058 2968.7279 2971.6888 2976.6027 2983.3675 2989.3522 2998.0254 3010.3191 3023.5779 3034.8678 3043.0689 3067.9842 3070.7553 3072.8536 3128.0334 3140.4797 3155.9555 3170.2021 3596.2099 1.7919 4.1154 4.0859 2.9020 2.2492 3.2779 2.2707 1.8953 3.7421 2.1909 1.9993 4.8234 3.6397 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