Gaussian 09 GINC-KIMIK2035 CBGUSER 000227090 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.1955999999998 0 1 AuxInfo=1/0/N:15,16,24,23,11,12,9,10,22,21,18,17,13,14,19,20,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:44O1O1O1O1NNNNCCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s5s9;s6s10;s5;s6;s9;s10;s7s14;s8s13;s1s13s17;s2s14s18;s3s7;s4s8;s21;s22;s9;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s7;s8;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3291.inp" -scrdir="/scratch/" chk=000227090.chk nprocshared=4 mem=7500MB #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 000227090 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 21 22 23 23 23 24 24 24 19 20 21 22 9 11 13 10 12 14 17 21 37 18 22 38 11 15 25 12 16 26 27 28 29 30 18 19 17 20 31 32 33 34 35 36 19 20 23 24 39 40 41 42 43 44 1.2298 1.2297 1.2282 1.2281 1.4601 1.4602 1.3676 1.4602 1.4601 1.3677 1.369 1.3845 1.0174 1.3691 1.3846 1.0173 1.492 1.4831 1.0835 1.492 1.483 1.0834 1.0802 1.0814 1.0801 1.0814 1.3414 1.4906 1.3415 1.4907 1.0943 1.095 1.0942 1.0944 1.095 1.0942 1.4857 1.4856 1.5052 1.5052 1.0936 1.0938 1.0933 1.0936 1.0939 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 10 12 17 17 21 18 18 22 5 5 11 11 15 6 6 12 12 16 5 5 9 9 27 6 6 10 10 29 5 5 18 6 6 17 9 9 9 31 31 32 10 10 10 34 34 35 7 7 14 8 8 13 1 1 13 2 2 14 3 3 7 4 4 8 21 21 21 39 39 40 22 22 22 42 42 43 5 5 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 13 14 14 21 37 37 22 38 38 15 25 15 25 25 16 26 16 26 26 27 28 27 28 28 29 30 29 30 30 18 19 19 17 20 20 31 32 33 32 33 33 34 35 36 35 36 36 14 19 19 13 20 20 13 17 17 14 18 18 7 23 23 8 24 24 39 40 41 40 41 41 42 43 44 43 44 44 119.1006 117.3545 119.1004 117.3526 123.2819 116.246 117.7308 123.2723 116.2491 117.7288 121.7898 118.2122 119.7394 115.9165 112.2561 121.7866 118.2137 119.7423 115.9153 112.2588 112.782 117.3661 119.5498 117.579 117.1263 112.784 117.3648 119.5453 117.5814 117.1261 125.7707 114.9864 119.2429 125.7582 114.9966 119.2452 110.3057 112.0593 110.1718 108.1829 108.0735 107.9237 110.3007 112.0612 110.181 108.1767 108.0705 107.9264 121.9515 115.748 122.3004 121.9491 115.7388 122.3121 120.811 120.7364 118.4526 120.805 120.7482 118.4467 126.2994 122.0024 111.6919 126.31 122.0 111.6838 109.4355 111.0742 109.1854 108.3925 109.3582 109.3713 109.4341 111.0777 109.1872 108.398 109.3633 109.3569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 13 9 9 11 11 14 14 14 14 10 10 12 12 21 21 37 37 17 17 37 37 22 22 38 38 18 18 38 38 15 15 25 25 5 5 5 11 11 11 25 25 25 16 16 26 26 6 6 6 12 12 12 26 26 26 5 5 19 19 5 5 18 18 6 6 20 20 6 6 17 17 7 7 14 14 8 8 13 13 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 9 9 11 11 13 13 13 13 10 10 12 12 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 15 25 27 28 18 19 18 19 16 26 29 30 17 20 17 20 14 19 14 19 3 23 3 23 13 20 13 20 4 24 4 24 27 28 27 28 31 32 33 31 32 33 31 32 33 29 30 29 30 34 35 36 34 35 36 34 35 36 8 20 8 20 1 17 1 17 7 19 7 19 2 18 2 18 1 13 1 13 2 14 2 14 39 40 41 39 40 41 42 43 44 42 43 44 -144.7001 2.2457 138.1307 -2.6057 49.1434 -130.8215 119.9992 -59.9657 -144.6993 2.2494 138.1346 -2.6024 49.1401 -130.8567 119.9985 -59.9983 90.0881 -89.904 -109.134 70.8739 0.0013 -179.1006 -160.511 20.3871 90.0924 -89.9306 -109.1586 70.8183 0.0027 -179.0982 -160.4811 20.418 -11.0657 141.4867 -150.7581 1.7943 -151.1521 -30.5579 89.616 -80.913 39.6812 159.8551 60.1349 -179.2709 -59.097 -11.0515 141.4957 -150.7513 1.7959 -151.1472 -30.5629 89.6219 -80.9163 39.668 159.8529 60.1374 -179.2783 -59.0935 0.0022 -179.9732 179.9657 -0.0097 -0.0386 179.9503 179.994 -0.017 0.0015 179.9931 179.9982 -0.0103 0.0296 179.9806 -179.9674 -0.0164 0.0087 -179.9803 -179.9834 0.0277 0.0013 -179.9498 179.9781 0.0271 -24.9246 -144.5645 94.7417 154.2218 34.582 -86.1119 -24.9266 -144.5746 94.7462 154.2191 34.5711 -86.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 264 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= 17020 NPrTT= 87300 LenC2= 14676 LenP2D= 45860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.76D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00325 0.00531 0.00696 0.00755 0.00991 0.01053 0.01155 0.01456 0.01713 0.01795 0.01915 0.02011 0.02091 0.02104 0.02150 0.02187 0.02215 0.02290 0.02315 0.02501 0.02866 0.02909 0.03308 0.03489 0.03659 0.03675 0.03846 0.04008 0.04442 0.05133 0.05943 0.05960 0.06079 0.06117 0.06301 0.06584 0.06906 0.06983 0.07554 0.08111 0.10825 0.11296 0.11950 0.12295 0.12401 0.13200 0.15129 0.15430 0.15743 0.15937 0.16000 0.16000 0.16001 0.16003 0.16012 0.16042 0.16108 0.16128 0.16220 0.16271 0.16457 0.16803 0.18298 0.18411 0.20732 0.22470 0.24208 0.24450 0.24745 0.24762 0.24943 0.24994 0.25013 0.25166 0.25312 0.25607 0.26381 0.28278 0.28744 0.29079 0.31078 0.31725 0.31847 0.32040 0.32093 0.33174 0.33542 0.34105 0.34204 0.34217 0.34233 0.34258 0.34281 0.34314 0.34349 0.34372 0.34404 0.34442 0.34455 0.34475 0.34530 0.35504 0.35580 0.35814 0.35828 0.35886 0.35933 0.35977 0.36229 0.43832 0.44025 0.44694 0.44775 0.46369 0.48335 0.49076 0.51183 0.51602 0.52219 0.62828 0.63879 0.85560 0.90254 0.91226 0.91860 RFO step: Lambda=-9.24870961D-09. 1 2 0.00052424 0.00000025 0.00000024 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.43105 2.43105 2.38981 2.38980 2.80842 2.77874 2.57974 2.80843 2.77874 2.57974 2.68564 2.64664 1.94451 2.68564 2.64666 1.94451 2.91658 2.86654 2.07939 2.91658 2.86654 2.07939 2.06970 2.07040 2.06970 2.07040 2.64398 2.86127 2.64398 2.86126 2.09016 2.08282 2.08281 2.09016 2.08282 2.08280 2.76132 2.76132 2.88730 2.88730 2.09017 2.08593 2.08233 2.09018 2.08594 2.08231 2.36795 2.29576 2.36797 2.29573 2.20080 1.95629 2.04803 2.20080 1.95629 2.04804 2.08822 1.99923 2.10686 2.01864 2.02196 2.08824 1.99923 2.10683 2.01865 2.02196 2.01733 2.05409 2.06765 2.08888 2.00499 2.01734 2.05407 2.06765 2.08889 2.00499 2.19318 2.01540 2.07360 2.19323 2.01536 2.07360 1.91040 1.92937 1.94825 1.90646 1.89847 1.86999 1.91040 1.92937 1.94825 1.90646 1.89847 1.86998 2.19597 1.97641 2.10496 2.19595 1.97642 2.10496 2.09998 2.09405 2.08859 2.09995 2.09407 2.08859 2.15040 2.13894 1.99350 2.15040 2.13898 1.99345 1.91190 1.98042 1.89872 1.88784 1.87472 1.90741 1.91194 1.98035 1.89872 1.88780 1.87478 1.90742 -2.22378 0.29370 2.13688 -0.32540 0.87660 -2.31390 2.48435 -0.70615 -2.22386 0.29365 2.13686 -0.32542 0.87664 -2.31386 2.48438 -0.70611 0.88259 -2.37519 -2.68809 0.33732 -0.11854 3.05100 -2.81121 0.35834 0.88259 -2.37522 -2.68807 0.33732 -0.11839 3.05110 -2.81108 0.35841 -0.06242 2.54346 -2.64551 -0.03963 -2.64688 -0.54615 1.53352 -1.45550 0.64524 2.72490 1.12659 -3.05586 -0.97619 -0.06244 2.54344 -2.64549 -0.03961 -2.64694 -0.54620 1.53346 -1.45555 0.64519 2.72485 1.12650 -3.05595 -0.97629 0.03691 -2.98058 -3.05429 0.21141 0.02764 3.13283 3.12389 -0.05411 0.03694 -2.98057 -3.05427 0.21140 0.02763 3.13283 3.12388 -0.05411 -0.08989 3.08798 2.94227 -0.16304 -0.08986 3.08800 2.94228 -0.16304 -1.30537 2.86627 0.73915 1.80848 -0.30307 -2.43019 -1.30725 2.86446 0.73738 1.80665 -0.30483 -2.43192 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00023 -0.00021 -0.00022 -0.00024 -0.00020 -0.00022 -0.00023 0.00004 0.00008 -0.00001 0.00003 -0.00022 -0.00024 -0.00025 -0.00022 -0.00024 -0.00026 -0.00018 -0.00020 -0.00021 -0.00006 -0.00008 -0.00003 -0.00006 0.00004 0.00007 0.00002 0.00004 -0.00009 -0.00006 -0.00006 -0.00003 0.00009 0.00004 0.00006 0.00002 0.00004 0.00002 0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00041 -0.00037 -0.00036 -0.00030 -0.00026 -0.00024 -0.00026 -0.00023 -0.00022 -0.00030 -0.00026 -0.00025 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00014 -0.00018 -0.00014 -0.00016 0.00005 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00005 -0.00005 -0.00001 0.00004 -0.00004 -0.00001 -0.00005 0.00005 -0.00007 0.00007 0.00002 -0.00001 -0.00004 0.00005 -0.00007 0.00006 0.00002 -0.00031 -0.00027 0.00018 0.00019 0.00007 0.00007 -0.00027 -0.00027 -0.00024 -0.00025 0.00018 0.00018 -0.00001 -0.00001 -0.00033 -0.00033 -0.00006 -0.00010 0.00000 -0.00004 0.00021 0.00023 0.00015 0.00017 -0.00008 -0.00006 -0.00005 -0.00003 0.00007 0.00027 0.00004 0.00024 0.00000 0.00003 0.00002 0.00005 -0.00036 -0.00037 -0.00039 -0.00037 -0.00038 -0.00039 -0.00039 -0.00040 -0.00042 0.00002 0.00005 0.00000 0.00003 -0.00038 -0.00039 -0.00040 -0.00038 -0.00039 -0.00041 -0.00036 -0.00038 -0.00039 -0.00009 -0.00011 -0.00009 -0.00011 0.00010 0.00009 0.00010 0.00009 -0.00013 -0.00009 -0.00013 -0.00009 0.00010 0.00007 0.00010 0.00008 0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00125 -0.00112 -0.00114 -0.00127 -0.00114 -0.00116 -0.00107 -0.00094 -0.00097 -0.00127 -0.00114 -0.00117 2.43106 2.43106 2.38979 2.38978 2.80845 2.77877 2.57977 2.80845 2.77877 2.57977 2.68561 2.64667 1.94451 2.68561 2.64668 1.94451 2.91657 2.86653 2.07938 2.91657 2.86653 2.07938 2.06969 2.07040 2.06969 2.07039 2.64398 2.86125 2.64398 2.86127 2.09016 2.08282 2.08280 2.09016 2.08282 2.08280 2.76132 2.76132 2.88729 2.88729 2.09019 2.08594 2.08231 2.09020 2.08595 2.08229 2.36781 2.29558 2.36783 2.29557 2.20085 1.95627 2.04802 2.20084 1.95628 2.04802 2.08821 1.99924 2.10683 2.01864 2.02198 2.08821 1.99924 2.10683 2.01865 2.02198 2.01734 2.05404 2.06767 2.08885 2.00501 2.01734 2.05405 2.06767 2.08885 2.00501 2.19322 2.01537 2.07360 2.19323 2.01537 2.07359 1.91040 1.92938 1.94826 1.90645 1.89848 1.86997 1.91039 1.92938 1.94826 1.90645 1.89849 1.86997 2.19599 1.97640 2.10495 2.19598 1.97641 2.10495 2.09995 2.09404 2.08862 2.09996 2.09403 2.08862 2.15040 2.13899 1.99344 2.15039 2.13902 1.99341 1.91189 1.98037 1.89877 1.88777 1.87479 1.90743 1.91193 1.98031 1.89877 1.88772 1.87485 1.90744 -2.22409 0.29342 2.13706 -0.32521 0.87667 -2.31383 2.48407 -0.70642 -2.22410 0.29341 2.13703 -0.32524 0.87663 -2.31386 2.48405 -0.70644 0.88253 -2.37529 -2.68810 0.33728 -0.11833 3.05123 -2.81105 0.35851 0.88251 -2.37528 -2.68811 0.33728 -0.11832 3.05137 -2.81104 0.35865 -0.06242 2.54349 -2.64549 -0.03958 -2.64724 -0.54652 1.53313 -1.45586 0.64486 2.72451 1.12620 -3.05626 -0.97661 -0.06242 2.54350 -2.64549 -0.03958 -2.64731 -0.54659 1.53306 -1.45593 0.64479 2.72444 1.12614 -3.05632 -0.97668 0.03682 -2.98069 -3.05438 0.21130 0.02774 3.13292 3.12398 -0.05402 0.03681 -2.98066 -3.05440 0.21131 0.02773 3.13290 3.12398 -0.05403 -0.08985 3.08802 2.94228 -0.16303 -0.08987 3.08801 2.94228 -0.16302 -1.30662 2.86516 0.73801 1.80721 -0.30420 -2.43135 -1.30832 2.86352 0.73640 1.80538 -0.30597 -2.43308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003281 0.000524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.422274e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 21 22 23 23 23 24 24 24 19 20 21 22 9 11 13 10 12 14 17 21 37 18 22 38 11 15 25 12 16 26 27 28 29 30 18 19 17 20 31 32 33 34 35 36 19 20 23 24 39 40 41 42 43 44 1.2865 1.2865 1.2646 1.2646 1.4862 1.4704 1.3651 1.4862 1.4704 1.3651 1.4212 1.4005 1.029 1.4212 1.4006 1.029 1.5434 1.5169 1.1004 1.5434 1.5169 1.1004 1.0952 1.0956 1.0952 1.0956 1.3991 1.5141 1.3991 1.5141 1.1061 1.1022 1.1022 1.1061 1.1022 1.1022 1.4612 1.4612 1.5279 1.5279 1.1061 1.1038 1.1019 1.1061 1.1038 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 10 12 17 17 21 18 18 22 5 5 11 11 15 6 6 12 12 16 5 5 9 9 27 6 6 10 10 29 5 5 18 6 6 17 9 9 9 31 31 32 10 10 10 34 34 35 7 7 14 8 8 13 1 1 13 2 2 14 3 3 7 4 4 8 21 21 21 39 39 40 22 22 22 42 42 43 5 5 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 13 14 14 21 37 37 22 38 38 15 25 15 25 25 16 26 16 26 26 27 28 27 28 28 29 30 29 30 30 18 19 19 17 20 20 31 32 33 32 33 33 34 35 36 35 36 36 14 19 19 13 20 20 13 17 17 14 18 18 7 23 23 8 24 24 39 40 41 40 41 41 42 43 44 43 44 44 135.6733 131.5372 135.6749 131.5357 126.0967 112.0871 117.3433 126.0967 112.0871 117.3439 119.6462 114.5474 120.7142 115.6598 115.85 119.6474 114.5475 120.7127 115.6601 115.85 115.5847 117.6904 118.4678 119.684 114.8773 115.5852 117.6897 118.4675 119.6843 114.8774 125.6601 115.4741 118.8084 125.6626 115.4717 118.8084 109.4577 110.545 111.6266 109.232 108.7741 107.1424 109.4578 110.545 111.6263 109.2322 108.7744 107.1422 125.8196 113.24 120.6055 125.8189 113.2407 120.6054 120.3198 119.98 119.6673 120.3184 119.9812 119.6675 123.2086 122.5522 114.2189 123.2088 122.5547 114.2163 109.5435 113.4696 108.7889 108.1652 107.4136 109.2867 109.5461 113.4658 108.7888 108.1629 107.4172 109.2872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 13 9 9 11 11 14 14 14 14 10 10 12 12 21 21 37 37 17 17 37 37 22 22 38 38 18 18 38 38 15 15 25 25 5 5 5 11 11 11 25 25 25 16 16 26 26 6 6 6 12 12 12 26 26 26 5 5 19 19 5 5 18 18 6 6 20 20 6 6 17 17 7 7 14 14 8 8 13 13 3 3 3 7 7 7 4 4 4 8 8 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 9 9 11 11 13 13 13 13 10 10 12 12 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 15 25 27 28 18 19 18 19 16 26 29 30 17 20 17 20 14 19 14 19 3 23 3 23 13 20 13 20 4 24 4 24 27 28 27 28 31 32 33 31 32 33 31 32 33 29 30 29 30 34 35 36 34 35 36 34 35 36 8 20 8 20 1 17 1 17 7 19 7 19 2 18 2 18 1 13 1 13 2 14 2 14 39 40 41 39 40 41 42 43 44 42 43 -127.4134 16.8276 122.4342 -18.644 50.2253 -132.5768 142.3425 -40.4596 -127.4179 16.8252 122.4328 -18.6453 50.2276 -132.5742 142.3444 -40.4574 50.5686 -136.0883 -154.0163 19.3269 -6.7919 174.8097 -161.0702 20.5313 50.5685 -136.0899 -154.0148 19.3268 -6.7834 174.8154 -161.0633 20.5355 -3.5763 145.7297 -151.5764 -2.2705 -151.6551 -31.2919 87.8643 -83.3938 36.9694 156.1255 64.5489 -175.0878 -55.9317 -3.5775 145.7285 -151.5755 -2.2695 -151.6583 -31.2948 87.8609 -83.3971 36.9664 156.1221 64.5436 -175.0929 -55.9372 2.115 -170.7744 -174.9979 12.1126 1.5836 179.4978 178.9855 -3.1003 2.1167 -170.7743 -174.9965 12.1125 1.5828 179.4977 178.9851 -3.1001 -5.1503 176.9283 168.5798 -9.3416 -5.1485 176.9296 168.5802 -9.3418 -74.7922 164.2253 42.3503 103.6181 -17.3645 -139.2395 -74.8996 164.1215 42.2485 103.5134 -17.4655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1955999999998 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1.17415 0.81427 0.72842 0.70540 0.89068 0.92867 0.94140 0.17536 0.21066 0.23753 0.52414 0.23454 0.52417 0.23446 0.51898 0.21289 0.52034 0.22938 0.51901 0.21285 0.52031 0.22944 0.51190 0.26893 0.51074 0.25034 0.51426 0.25545 0.51187 0.26898 0.51072 0.25037 0.51426 0.25544 0.49657 0.19163 0.49663 0.19157 0.50753 0.22852 0.51434 0.27206 0.50840 0.23781 0.50757 0.22847 0.51432 0.27207 0.50840 0.23783 -0.0013 -0.0001 10.6059 10.6059 -106.1983 -142.8741 -150.4888 -1.6461 0.0014 -0.0033 26.9887 -9.6870 -17.3017 -1.6461 0.0014 -0.0033 -0.0459 -0.0038 36.4131 0.0021 -0.0070 57.4921 -0.0017 -0.0040 16.3785 5.4433 -6680.6334 -2776.8483 -974.4020 38.6749 0.0188 -32.7678 -0.0129 -0.0097 0.0139 -1467.6687 -1432.8689 -620.5453 0.0169 0.0182 -50.2729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:15,16,24,23,11,12,9,10,22,21,18,17,13,14,19,20,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:44O1O1O1O1NNNNCCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s5s9;s6s10;s5;s6;s9;s10;s7s14;s8s13;s1s13s17;s2s14s18;s3s7;s4s8;s21;s22;s9;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s7;s8;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.451793 0.000000 4.712185 5.162313 0.000000 5.162366 4.712183 7.318173 0.000000 2.753595 4.818298 6.451602 2.932120 0.000000 4.818308 2.753509 2.932118 6.451557 5.645203 0.000000 2.673914 4.932695 2.345403 6.552326 4.841155 3.027346 0.000000 4.932706 2.673952 6.552337 2.345411 3.027281 4.841123 5.736862 0.000000 3.988729 5.587047 7.869038 3.311634 1.486153 6.771923 6.169826 3.437879 0.000000 5.587120 3.988610 3.311672 7.869011 6.771967 1.486155 3.438034 6.169785 7.840971 0.000000 2.855186 6.071848 7.276356 4.188929 1.470445 6.618599 5.352565 4.368791 1.543387 7.558259 0.000000 6.071844 2.855014 4.188954 7.276234 6.618538 1.470444 4.368879 5.352448 7.558134 1.543386 7.584858 0.000000 2.431905 3.640703 5.274910 3.158833 1.365140 4.288497 3.814212 2.510909 2.641012 5.461311 2.586118 5.291160 0.000000 3.640694 2.431883 3.158811 5.274896 4.288504 1.365138 2.510921 3.814213 5.461284 2.641027 5.291216 2.586100 2.932290 0.000000 5.187645 6.529501 8.970272 3.125757 2.596124 7.990645 7.436381 4.029953 1.516907 9.161438 2.659809 8.779662 3.807852 6.674317 0.000000 6.529660 5.187515 3.125902 8.970280 7.990753 2.596142 4.030198 7.436362 9.161497 1.516908 8.779868 2.659790 6.674398 3.807898 10.450005 0.000000 2.380929 3.675796 2.934754 5.310818 3.773371 2.459327 1.421182 4.323677 5.087913 3.373999 4.548649 3.800584 2.572533 1.399133 6.342519 4.351911 0.000000 3.675811 2.380944 5.310818 2.934756 2.459300 3.773345 4.323678 1.421179 3.373922 5.087897 3.800567 4.548558 1.399132 2.572531 4.351770 6.342535 2.912699 0.000000 1.286455 4.170274 4.187165 4.460748 2.436020 3.768710 2.407028 3.859890 3.788270 4.737332 3.120753 4.993278 1.514118 2.484858 5.032071 5.799176 1.461228 2.508348 0.000000 4.170274 1.286455 4.460729 4.187152 3.768695 2.435980 3.859892 2.407037 4.737265 3.788228 4.993288 3.120657 2.484857 1.514112 5.799039 5.032048 2.508344 1.461230 2.886431 0.000000 3.894523 5.537564 1.264631 7.386326 6.032955 3.269386 1.400544 6.655803 7.425653 3.484625 6.634414 4.580871 4.964157 3.214327 8.612432 3.526241 2.515274 5.296356 3.638872 4.632313 0.000000 5.537583 3.894577 7.386375 1.264628 3.269301 6.032947 6.655813 1.400553 3.484429 7.425639 4.580737 6.634319 3.214317 4.964176 3.525912 8.612450 5.296371 2.515280 4.632318 3.638896 7.521139 0.000000 4.628881 7.030765 2.452160 8.689512 7.107713 4.646031 2.460010 8.080028 8.469785 4.518576 7.477662 5.827784 6.184149 4.665732 9.668908 4.255736 3.827983 6.692221 4.738192 6.106804 1.527895 8.914327 0.000000 7.030751 4.628937 8.689589 2.452185 4.645889 7.107700 8.080032 2.459980 4.518269 8.469739 5.827554 7.477541 4.665684 6.184160 4.255276 9.668897 6.692223 3.827961 6.106782 4.738205 8.914344 1.527893 10.345252 0.000000 4.450142 5.317643 8.111183 3.860369 2.185913 6.641374 6.377950 3.346363 1.100364 7.620935 2.250256 7.238132 2.934215 5.420658 2.228758 9.026790 5.237521 3.391790 4.100594 4.613985 7.679108 3.667267 8.761980 4.511698 0.000000 5.317739 4.450054 3.860385 8.111198 6.641454 2.185916 3.346528 6.377934 7.620984 1.100363 7.238296 2.250258 5.420712 2.934241 9.026793 2.228759 3.391880 5.237533 4.614076 4.100576 3.667451 7.679117 4.512022 8.761938 7.338133 0.000000 3.158899 6.948276 7.681242 4.516294 2.180071 7.385129 5.805204 5.159385 2.278831 8.339352 1.095237 8.454086 3.349265 6.046117 2.861507 9.469866 5.160234 4.614696 3.702562 5.828914 7.002488 5.153418 7.720876 6.399934 3.170468 8.042963 0.000000 2.683900 6.186940 7.178998 5.091406 2.204503 6.437379 5.057930 4.857830 2.292851 7.192008 1.095607 7.343959 2.903237 5.190669 3.583578 8.430816 4.393755 4.118939 3.084321 5.094937 6.411112 5.322487 7.150001 6.560003 2.563038 6.728484 1.846478 0.000000 6.948271 3.158707 4.516345 7.681084 7.385048 2.180077 5.159478 5.805066 8.339197 2.278826 8.454067 1.095237 6.046049 3.349251 9.469613 2.861471 4.614716 5.160128 5.828902 3.702459 5.153567 7.002369 6.400172 7.720744 8.042767 3.170465 9.301155 8.295680 0.000000 6.186897 2.683718 5.091410 7.178837 6.437263 2.204496 4.857889 5.057764 7.191824 2.292853 7.343895 1.095608 5.190567 2.903201 8.430549 3.583562 4.118925 4.393622 5.094887 3.084197 5.322591 6.410963 6.560218 7.149808 6.728262 2.563046 8.295631 7.057218 1.846479 0.000000 5.879298 7.443539 9.910494 4.199426 3.463200 8.883616 8.242369 4.981364 2.154570 9.981589 3.110986 9.624164 4.718350 7.575553 1.106065 11.306878 7.203425 5.314154 5.857985 6.732755 9.472944 4.523641 10.458964 5.067303 2.602778 9.759809 3.206018 3.875845 10.357943 9.203244 0.000000 5.079909 6.916369 8.840559 3.009448 2.723707 8.210376 7.400759 4.448508 2.165478 9.429259 2.807923 9.137633 3.970221 6.865370 1.102181 10.623198 6.400040 4.643585 5.051244 6.096070 8.490696 3.776868 9.490576 4.630483 3.124636 9.350575 2.634592 3.866269 9.798333 8.910745 1.800360 0.000000 5.845655 6.234542 9.199322 2.671150 3.112172 8.027401 7.860149 3.599459 2.179030 9.267369 3.556480 8.710239 4.080777 6.769093 1.102174 10.568576 6.650120 4.269953 5.471510 5.692648 8.981072 2.870558 10.150368 3.302280 2.582166 9.225859 3.875377 4.444806 9.306557 8.331098 1.795232 1.773614 0.000000 7.443668 5.879160 4.199570 9.910480 8.883690 3.463224 4.981586 8.242323 9.981607 2.154573 9.624331 3.110992 7.575605 4.718385 11.306837 1.106065 5.314270 7.203418 6.732863 5.857949 4.523956 9.472936 5.067789 10.458917 9.759761 2.602747 10.358160 9.203469 3.206029 3.875842 12.127126 11.543484 11.413155 0.000000 6.916561 5.079770 3.009698 8.840572 8.210498 2.723745 4.448785 7.400746 9.429317 2.165479 9.137848 2.807880 6.865470 3.970294 10.623186 1.102180 4.643759 6.400068 6.096236 5.051232 3.777244 8.490726 4.630949 9.490586 9.350564 3.124639 9.798599 8.911019 2.634512 3.866223 11.543506 10.743331 10.660997 1.800362 0.000000 6.234745 5.845534 2.671239 9.199362 8.027563 3.112161 3.599722 7.860159 9.267503 2.179025 8.710520 3.556453 6.769209 4.080815 10.568661 1.102171 4.270105 6.650162 5.692818 5.471496 2.870894 8.981119 3.302784 10.150387 9.225932 2.582193 9.306891 8.331442 3.875322 4.444795 11.413286 10.661095 10.786554 1.795232 1.773609 0.000000 2.198073 5.691178 3.219934 6.806171 4.747646 3.968717 1.028989 6.162212 6.013517 4.278707 4.981768 5.249045 3.954485 3.322903 7.293718 4.879796 2.044096 4.747237 2.445899 4.536561 2.084283 7.013818 2.577094 8.480248 6.276935 3.983129 5.332969 4.587060 6.104869 5.624831 8.011499 7.225549 7.850437 5.755989 5.391219 4.350028 0.000000 5.691186 2.198124 6.806181 3.219933 3.968654 4.747610 6.162219 1.028989 4.278541 6.013453 5.248955 4.981636 3.322892 3.954491 4.879531 7.293661 4.747240 2.044095 4.536560 2.445912 7.013821 2.084298 8.480268 2.577070 3.982940 6.276893 6.104775 5.624769 5.332813 4.586879 5.755744 5.390930 4.349722 8.011416 7.225492 7.850407 6.686733 0.000000 5.433996 7.354221 2.878847 9.502293 7.881361 4.760007 3.075353 8.676744 9.196211 4.284925 8.240210 5.730665 6.888708 5.045979 10.466170 3.787890 4.409150 7.293802 5.463597 6.547562 2.165298 9.617374 1.106070 11.003765 9.383668 4.220165 8.565706 7.817493 6.273639 6.478256 11.237316 10.366852 10.925701 4.419976 4.296407 2.728451 3.262941 8.975710 0.000000 4.211959 7.466158 3.354170 8.743924 6.872680 5.236979 2.578754 8.237241 8.169873 5.137926 7.031813 6.441580 6.111274 5.041223 9.379238 5.086366 3.979814 6.826060 4.605401 6.429949 2.212751 9.038907 1.103827 10.512885 8.493854 4.928072 7.198020 6.630972 7.133941 7.045997 10.089047 9.187290 9.966336 5.851940 5.577537 4.163949 2.240178 8.722404 1.789716 0.000000 5.269768 7.632787 2.674175 9.040378 7.688021 5.322420 3.282798 8.634427 9.102196 5.297798 8.110830 6.534322 6.799387 5.355649 10.202533 4.850018 4.548243 7.288004 5.401457 6.733091 2.152494 9.357892 1.101924 10.788725 9.485568 5.442834 8.253218 7.888926 6.979812 7.351895 11.029935 9.922452 10.667283 5.677890 5.022218 3.885456 3.427750 9.064316 1.779642 1.798936 0.000000 7.353921 5.433066 9.502009 2.879615 4.759661 7.880505 8.676253 3.074591 4.284293 9.195193 5.730183 8.239012 5.045504 6.887979 3.787635 10.465301 7.293251 4.408494 6.547124 5.462799 9.616987 2.165333 11.003397 1.106076 4.219066 9.382566 6.273434 6.477531 8.564552 7.816037 4.419586 4.296567 2.728268 11.236289 10.366111 10.924974 8.975234 3.261831 11.674401 11.079170 11.491383 0.000000 7.466351 4.211732 8.743444 3.353995 5.237324 6.872366 8.237130 2.578901 5.138512 8.169622 6.442066 7.031453 5.041424 6.111108 5.086794 9.378829 6.825980 3.979871 6.430045 4.605261 9.038593 2.212707 10.512615 1.103834 4.928866 8.493815 7.134323 7.046579 7.197442 6.630768 5.852529 5.577679 4.164355 10.088662 9.186704 9.965967 8.722405 2.240301 11.079281 10.750494 11.000361 1.789700 0.000000 7.632778 5.270964 9.041356 2.673709 5.321915 7.689050 8.634974 3.283225 5.296790 9.103200 6.533509 8.111895 5.355693 6.800224 4.848408 10.203664 7.288563 4.548681 6.733287 5.402328 9.358608 2.152482 10.789330 1.101913 5.441951 9.486432 6.978835 7.351232 8.254434 7.889847 5.676113 5.020537 3.883714 11.031078 9.923716 10.668338 9.064657 3.428539 11.492297 11.001209 11.134703 1.779679 1.798938 0.000000 0.4020239 0.1528003 0.1226192 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= 269 270 270 270 270 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 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= 17020 NPrTT= 87300 LenC2= 14487 LenP2D= 44984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.06D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1139.46123279990 -1139.40527736239 0.055955437505 -1139.39119556493 0.014081797457 -1138.20241370404 1.188781860895 -1139.94636703952 -1.743953335483 -1139.92920183011 0.017165209408 -1140.01580129627 -0.086599466154 -1140.02126439705 -0.005463100786 -1140.02180541038 -0.000541013326 -1140.02200522834 -0.000199817964 -1140.02203717061 -0.000031942264 -1140.02204539861 -0.000008228004 -1140.02242861844 -0.000383219828 -1140.02242238305 0.000006235391 -1140.02242988351 -0.000007500460 -1140.02242976010 0.000000123404 -1140.02242997243 -0.000000212322 -1140.02243002653 -0.000000054104 -1140.02243002820 -0.000000001671 -1140.02243002844 -0.000000000237 -1140.02243002844 -0.000000000006 -1140.02243002851 -0.000000000066 -1140.02243003 22 1.137023465706e+03 -6.985603086276e+03 2.547085031104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 983040000 MDV= 208945333 LenX= 208945333 LenY= 208866492 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.16882126e-04 -5.45623393e-05 4.17268281e+00 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 8 8 8 8 7 7 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 -0.007213488 -0.058191330 0.003076322 0.007244516 0.058355260 0.003077943 0.020557259 0.013992150 -0.036676001 -0.020610299 -0.014028050 -0.036813262 -0.000286501 0.011733123 -0.013352674 0.000368375 -0.011804954 -0.013379598 -0.025795484 -0.014100558 0.008594095 0.025676432 0.013984185 0.008443594 0.023585584 -0.001219097 0.017115492 -0.023539611 0.001255440 0.017055470 -0.004897648 -0.026116605 0.007845676 0.004915423 0.026109485 0.007931758 -0.017561240 -0.021318969 -0.007499598 0.017496891 0.021231224 -0.007550438 0.011970902 0.001886765 -0.010646066 -0.012006469 -0.001821598 -0.010621112 0.039165458 -0.022471526 0.000156414 -0.038985373 0.022642934 0.000161877 -0.008055174 0.049072655 -0.007693582 0.007893226 -0.049234910 -0.007633183 -0.024340264 -0.011267730 0.021665329 0.024426219 0.011317361 0.021852419 -0.008297527 -0.002444676 0.000771978 0.008254994 0.002453130 0.000848208 -0.006468776 0.008574256 0.004218241 0.006474056 -0.008614750 0.004256862 0.002931113 -0.010046524 0.003813660 -0.007047682 -0.003751713 0.006118807 -0.002941690 0.010094112 0.003802892 0.007005811 0.003755413 0.006090220 0.003252939 -0.001754400 0.005903824 0.000070728 -0.003916385 -0.003977539 0.005690705 0.004611479 -0.003976822 -0.003237170 0.001742121 0.005867689 -0.000063346 0.003879999 -0.003954395 -0.005678211 -0.004614524 -0.003982262 -0.005759177 -0.004779196 0.001116377 0.005778428 0.004822213 0.001210848 -0.001753856 -0.001775016 -0.004045848 -0.004211142 -0.000049952 0.006714136 -0.001793349 -0.008366688 0.000755825 0.001796847 0.001772026 -0.004087021 0.004199071 0.000041757 0.006684601 0.001788500 0.008362063 0.000738843 0.058355260 0.015540701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1140.09141057393 -1140.09146146822 -0.000050894287 -1140.09142835399 0.000033114231 -1140.09142567803 0.000002675960 -1140.09142922951 -0.000003551482 -1140.09142830865 0.000000920857 -1140.09142934378 -0.000001035127 -1140.09142954455 -0.000000200768 -1140.09142955043 -0.000000005880 -1140.09142955073 -0.000000000302 -1140.09142955083 -0.000000000101 -1140.09142955078 0.000000000050 -1140.09142955 12 1.134841072764e+03 -6.900168056953e+03 2.506207871704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 983040000 MDV= 208945333 LenX= 208945333 LenY= 208866492 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757092 -18.757090 -18.730750 -18.730741 -14.044802 -14.044798 -14.035493 -14.035489 -10.001952 -10.001948 -9.994618 -9.994594 -9.974783 -9.974759 -9.963449 -9.963447 -9.951600 -9.951577 -9.948143 -9.948139 -9.903078 -9.903075 -9.895222 -9.895221 -0.958779 -0.952907 -0.945210 -0.942581 -0.921437 -0.920288 -0.854314 -0.852894 -0.776323 -0.746577 -0.696562 -0.689603 -0.672410 -0.661613 -0.646875 -0.638766 -0.582531 -0.579330 -0.555018 -0.553072 -0.537858 -0.537296 -0.507101 -0.498475 -0.483961 -0.469608 -0.454454 -0.447367 -0.435299 -0.433603 -0.418792 -0.414862 -0.406344 -0.402180 -0.388496 -0.380201 -0.378189 -0.373999 -0.368853 -0.367560 -0.362343 -0.359064 -0.354595 -0.350670 -0.340656 -0.339265 -0.337852 -0.335889 -0.330320 -0.320156 -0.315898 -0.311253 -0.299854 -0.298871 -0.297394 -0.281799 -0.246698 -0.242275 -0.222868 -0.214616 -0.204491 -0.200896 -0.192097 -0.171993 -0.133492 -0.048058 -0.023802 -0.023175 0.000663 0.043725 0.048858 0.055340 0.061895 0.064377 0.078729 0.091032 0.091877 0.094929 0.098665 0.099337 0.101719 0.105305 0.116652 0.120607 0.127191 0.141109 0.142738 0.144786 0.148347 0.148392 0.156737 0.160908 0.167720 0.168742 0.175430 0.176262 0.181687 0.184222 0.195979 0.201541 0.204949 0.212409 0.217121 0.218964 0.229079 0.235929 0.238465 0.242305 0.247207 0.254650 0.256324 0.257425 0.265131 0.272344 0.274279 0.276316 0.278961 0.282758 0.282973 0.296189 0.296736 0.303508 0.308668 0.310369 0.319299 0.323889 0.339272 0.347490 0.347690 0.351389 0.356245 0.366512 0.367607 0.371326 0.382205 0.384528 0.390847 0.391395 0.407401 0.409725 0.420070 0.427652 0.437286 0.447251 0.452523 0.454489 0.469498 0.471569 0.481469 0.487085 0.489875 0.510072 0.523322 0.526244 0.533367 0.536550 0.549999 0.557018 0.566804 0.570975 0.580890 0.591587 0.593247 0.616600 0.634200 0.645115 0.646978 0.654798 0.691791 0.699821 0.723371 0.735410 0.752433 0.767124 0.789786 0.793207 0.802558 0.806909 0.824591 0.828742 0.840736 0.845360 0.853349 0.855443 0.893282 0.898000 0.911850 0.912480 0.914482 0.939135 0.944564 0.948029 0.962227 0.966703 0.967069 0.996074 1.020368 1.031347 1.037801 1.043182 1.056355 1.061933 1.071911 1.078436 1.098094 1.100770 1.101082 1.124383 1.126755 1.141278 1.169605 1.171833 1.177162 1.179761 1.188759 1.194327 1.206438 1.218506 1.225516 1.232708 1.240589 1.260203 1.337359 1.346608 1.396628 1.457272 1.507517 1.559666 1.702831 1.731945 1.749939 1.758463 22.282546 22.415431 22.420828 22.449364 22.452897 22.562108 22.572091 22.579373 22.593868 22.610179 22.612080 22.627859 22.632008 22.639762 22.709538 22.757084 31.489495 31.508085 31.518920 31.552332 41.549528 41.570540 41.578122 41.579191 29.117094 29.117471 29.117048 29.117050 22.044447 22.045144 22.044515 22.045185 15.958600 15.958704 15.953166 15.955797 15.952902 15.955576 15.958572 15.958572 15.952515 15.954998 15.956794 15.956798 15.955216 15.955246 15.956241 15.956246 2.306549 2.448425 2.407392 2.531160 1.996382 1.979144 2.181770 2.173789 1.708228 1.757027 1.623100 1.650991 1.473398 1.469611 1.518039 1.744200 1.567211 1.738285 1.496596 1.470199 1.666277 1.637725 1.346885 1.323000 1.457151 1.714760 1.520478 1.488812 1.318779 1.212025 1.519024 1.490997 1.172431 1.081938 1.277945 1.077400 1.078777 1.562825 2.342717 1.189121 1.392644 1.242238 1.447176 1.498245 2.136776 2.120952 1.235256 1.300083 1.392144 1.497755 1.520132 1.665775 1.529986 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74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13253 0.85916 0.97103 0.88426 1.32890 1.03677 0.99787 0.43460 0.22130 0.37954 1.13253 0.85916 0.97103 0.88427 1.32891 1.03677 0.99787 0.43459 0.22129 0.37955 1.13252 0.85917 0.97245 0.87313 1.24998 1.07522 1.05222 0.42856 0.27227 0.32547 1.13252 0.85917 0.97245 0.87313 1.25000 1.07522 1.05219 0.42857 0.27226 0.32547 1.15927 0.83087 0.83245 0.76159 0.98111 0.98599 1.08159 0.07416 0.10374 0.28826 1.15927 0.83087 0.83245 0.76159 0.98111 0.98598 1.08161 0.07416 0.10370 0.28830 1.15918 0.83107 0.82471 0.75219 1.00050 1.01578 1.09406 0.17108 0.24431 0.35821 1.15918 0.83107 0.82471 0.75220 1.00048 1.01578 1.09409 0.17102 0.24428 0.35826 1.17438 0.81417 0.75400 0.52237 0.82307 0.89194 0.86995 -0.00078 0.11661 0.09960 1.17438 0.81417 0.75400 0.52237 0.82306 0.89193 0.86997 -0.00079 0.11661 0.09960 1.17432 0.81423 0.75486 0.60979 0.89703 0.84461 0.89234 0.14709 0.08226 0.20889 1.17432 0.81423 0.75486 0.60978 0.89703 0.84459 0.89236 0.14707 0.08225 0.20891 1.17435 0.81385 0.76350 0.37140 0.86090 0.91604 0.80271 -0.04603 -0.12403 0.20467 1.17435 0.81385 0.76350 0.37140 0.86090 0.91604 0.80270 -0.04602 -0.12403 0.20467 1.17422 0.81432 0.72920 0.70357 0.86376 0.93624 0.92306 0.13386 0.23496 0.17993 1.17422 0.81432 0.72920 0.70357 0.86376 0.93624 0.92306 0.13387 0.23495 0.17992 1.17421 0.81399 0.74473 0.36442 0.83698 0.89433 0.88943 -0.09519 -0.07008 0.23744 1.17421 0.81399 0.74473 0.36441 0.83698 0.89433 0.88943 -0.09519 -0.07011 0.23743 1.17452 0.81371 0.77996 0.39861 0.92423 0.85262 0.72584 0.22108 0.07281 0.19908 1.17452 0.81371 0.77996 0.39861 0.92424 0.85262 0.72583 0.22110 0.07281 0.19908 1.17458 0.81417 0.79339 0.26041 0.84087 0.85723 0.76928 0.11224 0.04651 0.12541 1.17458 0.81417 0.79339 0.26042 0.84088 0.85722 0.76927 0.11223 0.04652 0.12542 1.17420 0.81431 0.72636 0.71409 0.90212 0.89030 0.94260 0.19459 0.17737 0.24364 1.17420 0.81431 0.72635 0.71410 0.90212 0.89029 0.94261 0.19457 0.17736 0.24368 0.51530 0.23374 0.51530 0.23374 0.51158 0.24637 0.51166 0.23478 0.51158 0.24637 0.51166 0.23478 0.50732 0.28511 0.50618 0.25033 0.50975 0.25582 0.50732 0.28512 0.50618 0.25034 0.50975 0.25581 0.48236 0.18844 0.48236 0.18844 0.50443 0.25408 0.51020 0.26677 0.50425 0.23689 0.50443 0.25409 0.51019 0.26677 0.50426 0.23687 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 O O O O N N 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 -0.245971 -0.245967 -0.240977 -0.240972 -0.099031 -0.099025 -0.451085 -0.451056 -0.065309 -0.065308 -0.425424 -0.425419 0.262632 0.262621 -0.693120 -0.693111 0.209743 0.209781 -0.162443 -0.162472 0.205906 0.205888 -0.779574 -0.779589 0.250967 0.250966 0.242044 0.253559 0.242043 0.253561 0.207566 0.243492 0.234431 0.207566 0.243482 0.234435 0.329207 0.329197 0.241492 0.223031 0.258858 0.241476 0.223040 0.258868 0.00000 4.04532635e-05 1.99622781e-04 2.63006427e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0005 6.6850 6.6850 -115.9726 -133.4898 -143.8794 4.7674 0.0017 0.0005 15.1413 -2.3759 -12.7654 4.7674 0.0017 0.0005 0.0156 0.0167 -42.3156 0.0007 0.0102 51.7434 0.0161 -0.0005 -19.9924 -27.1860 -7689.3727 -2799.4468 -717.8721 262.0352 -0.1473 122.9764 0.0494 -0.1704 0.0525 -1541.2999 -1570.9898 -560.8194 0.0171 -0.0284 53.9841 0 -1140.0914296 4.428E-9 6.847E-6 11.2571801,-1.7663921,-9.490788,3.5444205,0.0012609,0.0003699 C01 [X(C16H20N4O4)] 0.0000405 0.0001996 2.6300643 @ 0.000003805 -0.000008896 0.000003111 0.000004405 0.000008440 0.000002800 0.000003672 -0.000004316 -0.000000138 -0.000001318 0.000002158 0.000004493 0.000002130 0.000001746 -0.000026177 -0.000007475 -0.000003337 -0.000026662 0.000011568 0.000004330 -0.000005298 -0.000009678 -0.000007999 -0.000005647 -0.000002536 0.000009368 0.000015122 0.000001789 -0.000006734 0.000016842 0.000002941 -0.000015347 -0.000001817 -0.000002422 0.000014920 0.000000751 0.000000746 -0.000002842 0.000009753 -0.000003930 0.000000934 0.000010105 0.000001256 -0.000002181 0.000001200 0.000001503 -0.000000890 -0.000001341 -0.000009059 -0.000014792 0.000004057 0.000007079 0.000018751 0.000006578 -0.000007634 0.000016403 -0.000002865 0.000010821 -0.000016318 -0.000005312 -0.000011090 0.000008479 0.000007318 -0.000002170 0.000002532 -0.000002207 -0.000002956 0.000003657 -0.000015533 0.000005102 -0.000004626 -0.000012051 0.000002094 -0.000004869 0.000001433 -0.000002078 0.000004098 0.000000988 -0.000001753 0.000001237 0.000001752 -0.000001760 0.000006968 -0.000000296 0.000002449 -0.000001582 0.000001542 0.000000481 -0.000006364 -0.000000580 -0.000000147 0.000000454 0.000001688 0.000000145 -0.000002698 0.000001342 -0.000004498 -0.000004941 -0.000005657 0.000000927 -0.000000437 0.000001492 -0.000000112 0.000003435 0.000001174 0.000003912 0.000002102 -0.000006453 0.000001536 0.000000584 -0.000001020 0.000000021 -0.000000819 -0.000001464 0.000001593 0.000000939 0.000006036 0.000001402 -0.000000749 0.000003126 0.000002479 -0.000001807 0.000004629 -0.000000312 -0.000000404 0.000005472 -0.000000286 -0.000000146 0.000003352 -0.000002644 0.000001558 0.000004362 312.1955999999998 AuxInfo=1/0/N:15,16,24,23,11,12,9,10,22,21,18,17,13,14,19,20,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:44O1O1O1O1NNNNCCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s5s9;s6s10;s5;s6;s9;s10;s7s14;s8s13;s1s13s17;s2s14s18;s3s7;s4s8;s21;s22;s9;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s7;s8;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000227090 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H20N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1955999999998 0 1 AuxInfo=1/0/N:15,16,24,23,11,12,9,10,22,21,18,17,13,14,19,20,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:44O1O1O1O1NNNNCCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s5s9;s6s10;s5;s6;s9;s10;s7s14;s8s13;s1s13s17;s2s14s18;s3s7;s4s8;s21;s22;s9;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s7;s8;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4732.inp" -scrdir="/scratch/" chk=000227090-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 000227090 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000033 0.029120 0.008242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.054659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2119.0277155287 280 656 280 88 88 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 0 312.1955999999998 AuxInfo=1/0/N:15,16,24,23,11,12,9,10,22,21,18,17,13,14,19,20,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:44O1O1O1O1NNNNCCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s5s9;s6s10;s5;s6;s9;s10;s7s14;s8s13;s1s13s17;s2s14s18;s3s7;s4s8;s21;s22;s9;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s7;s8;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.451793 0.000000 4.712184 5.162312 0.000000 5.162366 4.712182 7.318173 0.000000 2.753595 4.818298 6.451602 2.932120 0.000000 4.818307 2.753509 2.932118 6.451557 5.645203 0.000000 2.673914 4.932695 2.345403 6.552326 4.841156 3.027346 0.000000 4.932706 2.673952 6.552338 2.345411 3.027282 4.841124 5.736863 0.000000 3.988728 5.587047 7.869037 3.311634 1.486152 6.771923 6.169826 3.437879 0.000000 5.587121 3.988609 3.311672 7.869011 6.771968 1.486155 3.438035 6.169786 7.840971 0.000000 2.855185 6.071848 7.276355 4.188929 1.470445 6.618599 5.352565 4.368792 1.543388 7.558259 0.000000 6.071843 2.855014 4.188954 7.276234 6.618538 1.470444 4.368879 5.352448 7.558134 1.543385 7.584857 0.000000 2.431905 3.640703 5.274910 3.158834 1.365140 4.288497 3.814212 2.510910 2.641011 5.461311 2.586118 5.291159 0.000000 3.640693 2.431883 3.158810 5.274897 4.288504 1.365138 2.510921 3.814214 5.461284 2.641027 5.291216 2.586100 2.932290 0.000000 5.187645 6.529502 8.970272 3.125757 2.596124 7.990645 7.436382 4.029953 1.516908 9.161438 2.659810 8.779662 3.807852 6.674318 0.000000 6.529661 5.187515 3.125903 8.970280 7.990753 2.596142 4.030198 7.436363 9.161497 1.516908 8.779868 2.659790 6.674398 3.807898 10.450005 0.000000 2.380929 3.675796 2.934754 5.310817 3.773371 2.459327 1.421183 4.323678 5.087912 3.374000 4.548649 3.800584 2.572533 1.399133 6.342519 4.351911 0.000000 3.675810 2.380944 5.310818 2.934756 2.459301 3.773344 4.323678 1.421180 3.373921 5.087897 3.800567 4.548558 1.399132 2.572531 4.351770 6.342535 2.912699 0.000000 1.286455 4.170274 4.187164 4.460748 2.436020 3.768710 2.407028 3.859891 3.788269 4.737332 3.120753 4.993277 1.514118 2.484858 5.032071 5.799176 1.461228 2.508348 0.000000 4.170274 1.286455 4.460728 4.187152 3.768695 2.435980 3.859891 2.407037 4.737265 3.788228 4.993288 3.120657 2.484857 1.514112 5.799040 5.032048 2.508344 1.461230 2.886431 0.000000 3.894523 5.537565 1.264630 7.386327 6.032955 3.269387 1.400544 6.655804 7.425653 3.484626 6.634414 4.580871 4.964157 3.214328 8.612433 3.526241 2.515274 5.296357 3.638872 4.632313 0.000000 5.537583 3.894577 7.386375 1.264628 3.269301 6.032947 6.655813 1.400553 3.484429 7.425639 4.580738 6.634318 3.214317 4.964176 3.525913 8.612450 5.296371 2.515280 4.632318 3.638897 7.521139 0.000000 4.628881 7.030765 2.452159 8.689511 7.107713 4.646031 2.460009 8.080028 8.469784 4.518576 7.477661 5.827784 6.184148 4.665731 9.668908 4.255736 3.827983 6.692220 4.738191 6.106803 1.527894 8.914326 0.000000 7.030751 4.628937 8.689589 2.452184 4.645889 7.107700 8.080032 2.459980 4.518269 8.469739 5.827555 7.477542 4.665684 6.184161 4.255276 9.668897 6.692223 3.827961 6.106783 4.738206 8.914345 1.527892 10.345251 0.000000 4.450141 5.317643 8.111182 3.860368 2.185912 6.641374 6.377949 3.346363 1.100363 7.620936 2.250256 7.238131 2.934215 5.420658 2.228758 9.026790 5.237520 3.391790 4.100594 4.613985 7.679108 3.667267 8.761979 4.511698 0.000000 5.317739 4.450054 3.860384 8.111198 6.641455 2.185915 3.346528 6.377934 7.620983 1.100364 7.238296 2.250257 5.420712 2.934241 9.026794 2.228759 3.391880 5.237533 4.614076 4.100576 3.667451 7.679117 4.512022 8.761939 7.338133 0.000000 3.158899 6.948275 7.681242 4.516294 2.180071 7.385128 5.805204 5.159386 2.278831 8.339353 1.095237 8.454086 3.349265 6.046117 2.861507 9.469866 5.160234 4.614696 3.702562 5.828914 7.002488 5.153418 7.720876 6.399933 3.170468 8.042963 0.000000 2.683900 6.186940 7.178998 5.091406 2.204504 6.437379 5.057930 4.857831 2.292852 7.192008 1.095607 7.343959 2.903237 5.190669 3.583579 8.430816 4.393755 4.118940 3.084321 5.094937 6.411112 5.322487 7.150001 6.560004 2.563039 6.728484 1.846478 0.000000 6.948270 3.158706 4.516344 7.681083 7.385048 2.180077 5.159478 5.805065 8.339196 2.278826 8.454066 1.095237 6.046049 3.349251 9.469613 2.861470 4.614715 5.160127 5.828901 3.702459 5.153567 7.002369 6.400171 7.720744 8.042767 3.170465 9.301155 8.295680 0.000000 6.186896 2.683718 5.091410 7.178837 6.437263 2.204495 4.857889 5.057764 7.191823 2.292853 7.343894 1.095607 5.190566 2.903201 8.430549 3.583562 4.118924 4.393622 5.094887 3.084197 5.322591 6.410963 6.560217 7.149809 6.728262 2.563046 8.295631 7.057217 1.846479 0.000000 5.879298 7.443539 9.910493 4.199425 3.463199 8.883615 8.242369 4.981364 2.154571 9.981589 3.110987 9.624164 4.718350 7.575554 1.106064 11.306878 7.203424 5.314154 5.857985 6.732755 9.472945 4.523640 10.458964 5.067302 2.602778 9.759809 3.206018 3.875845 10.357942 9.203244 0.000000 5.079909 6.916370 8.840559 3.009448 2.723708 8.210377 7.400759 4.448509 2.165479 9.429260 2.807924 9.137633 3.970222 6.865370 1.102181 10.623198 6.400040 4.643586 5.051244 6.096071 8.490697 3.776868 9.490576 4.630482 3.124636 9.350575 2.634593 3.866270 9.798332 8.910745 1.800360 0.000000 5.845654 6.234542 9.199321 2.671150 3.112172 8.027401 7.860149 3.599459 2.179029 9.267369 3.556481 8.710239 4.080777 6.769093 1.102174 10.568576 6.650119 4.269953 5.471510 5.692648 8.981072 2.870558 10.150367 3.302280 2.582166 9.225859 3.875376 4.444806 9.306556 8.331097 1.795231 1.773614 0.000000 7.443667 5.879160 4.199570 9.910480 8.883690 3.463223 4.981585 8.242323 9.981607 2.154572 9.624330 3.110992 7.575604 4.718384 11.306838 1.106065 5.314270 7.203417 6.732863 5.857948 4.523956 9.472936 5.067789 10.458918 9.759761 2.602747 10.358159 9.203469 3.206029 3.875842 12.127125 11.543484 11.413154 0.000000 6.916561 5.079771 3.009698 8.840572 8.210499 2.723746 4.448785 7.400747 9.429317 2.165479 9.137848 2.807880 6.865470 3.970294 10.623187 1.102180 4.643760 6.400068 6.096236 5.051232 3.777244 8.490727 4.630949 9.490586 9.350565 3.124640 9.798599 8.911019 2.634513 3.866224 11.543506 10.743332 10.660997 1.800362 0.000000 6.234744 5.845534 2.671239 9.199362 8.027563 3.112161 3.599722 7.860160 9.267502 2.179025 8.710520 3.556453 6.769209 4.080814 10.568661 1.102171 4.270105 6.650161 5.692818 5.471496 2.870894 8.981119 3.302783 10.150387 9.225931 2.582193 9.306891 8.331442 3.875322 4.444795 11.413285 10.661095 10.786554 1.795232 1.773609 0.000000 2.198074 5.691178 3.219934 6.806171 4.747646 3.968717 1.028988 6.162212 6.013516 4.278707 4.981768 5.249044 3.954485 3.322903 7.293718 4.879797 2.044096 4.747237 2.445899 4.536561 2.084283 7.013818 2.577094 8.480248 6.276935 3.983129 5.332969 4.587060 6.104868 5.624830 8.011499 7.225550 7.850436 5.755988 5.391219 4.350028 0.000000 5.691186 2.198124 6.806181 3.219933 3.968654 4.747611 6.162219 1.028989 4.278541 6.013453 5.248955 4.981637 3.322892 3.954491 4.879532 7.293661 4.747240 2.044095 4.536561 2.445913 7.013822 2.084298 8.480268 2.577070 3.982941 6.276893 6.104775 5.624770 5.332813 4.586880 5.755743 5.390930 4.349722 8.011416 7.225493 7.850407 6.686733 0.000000 5.433997 7.354221 2.878847 9.502293 7.881362 4.760007 3.075353 8.676745 9.196211 4.284925 8.240210 5.730665 6.888709 5.045979 10.466170 3.787890 4.409151 7.293802 5.463597 6.547562 2.165298 9.617374 1.106070 11.003765 9.383668 4.220166 8.565706 7.817493 6.273639 6.478256 11.237316 10.366853 10.925701 4.419976 4.296407 2.728451 3.262941 8.975710 0.000000 4.211960 7.466158 3.354170 8.743924 6.872680 5.236979 2.578754 8.237241 8.169873 5.137927 7.031813 6.441580 6.111274 5.041223 9.379238 5.086366 3.979814 6.826060 4.605400 6.429948 2.212750 9.038907 1.103827 10.512885 8.493853 4.928072 7.198020 6.630972 7.133940 7.045996 10.089047 9.187290 9.966336 5.851939 5.577537 4.163948 2.240178 8.722404 1.789716 0.000000 5.269767 7.632786 2.674175 9.040377 7.688020 5.322419 3.282797 8.634426 9.102195 5.297798 8.110829 6.534321 6.799386 5.355648 10.202533 4.850018 4.548243 7.288003 5.401456 6.733090 2.152493 9.357891 1.101923 10.788725 9.485567 5.442833 8.253217 7.888925 6.979811 7.351894 11.029934 9.922451 10.667283 5.677889 5.022218 3.885455 3.427750 9.064316 1.779641 1.798936 0.000000 7.353920 5.433066 9.502009 2.879614 4.759660 7.880505 8.676252 3.074590 4.284292 9.195192 5.730183 8.239012 5.045503 6.887979 3.787635 10.465300 7.293251 4.408494 6.547124 5.462798 9.616987 2.165332 11.003396 1.106076 4.219066 9.382565 6.273433 6.477531 8.564551 7.816037 4.419585 4.296566 2.728267 11.236288 10.366111 10.924973 8.975233 3.261830 11.674401 11.079169 11.491382 0.000000 7.466351 4.211732 8.743444 3.353995 5.237323 6.872366 8.237130 2.578901 5.138511 8.169622 6.442066 7.031453 5.041424 6.111108 5.086795 9.378829 6.825980 3.979871 6.430045 4.605261 9.038593 2.212706 10.512614 1.103834 4.928866 8.493815 7.134323 7.046579 7.197442 6.630768 5.852528 5.577679 4.164355 10.088662 9.186705 9.965967 8.722405 2.240301 11.079281 10.750494 11.000360 1.789700 0.000000 7.632777 5.270964 9.041355 2.673709 5.321915 7.689051 8.634975 3.283225 5.296790 9.103200 6.533510 8.111895 5.355693 6.800224 4.848408 10.203664 7.288563 4.548681 6.733287 5.402328 9.358609 2.152482 10.789329 1.101913 5.441951 9.486433 6.978835 7.351233 8.254434 7.889847 5.676112 5.020537 3.883714 11.031078 9.923716 10.668338 9.064657 3.428538 11.492297 11.001209 11.134703 1.779679 1.798938 0.000000 C16H20N4O4 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 0 312.1955999999998 AuxInfo=1/0/N:15,16,24,23,11,12,9,10,22,21,18,17,13,14,19,20,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:44O1O1O1O1NNNNCCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s5s9;s6s10;s5;s6;s9;s10;s7s14;s8s13;s1s13s17;s2s14s18;s3s7;s4s8;s21;s22;s9;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s7;s8;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4020239 0.1528003 0.1226192 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= 17020 NPrTT= 87300 LenC2= 14487 LenP2D= 44984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.06D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1139.55057120530 -1139.48136022765 0.069210977650 -1139.37272789178 0.108632335874 -1138.23957018015 1.133157711631 -1138.23957452635 -0.000004346203 -1138.59564524037 -0.356070714013 -1137.95089307323 0.644752167138 -1133.48501435124 4.465878721992 -1139.75300316575 -6.267988814513 -1139.30508846089 0.447914704855 -1140.01849469950 -0.713406238607 -1139.98474553277 0.033749166727 -1140.04033030850 -0.055584775727 -1140.09044810504 -0.050117796538 -1140.09118111186 -0.000733006823 -1140.09105805887 0.000123052996 -1140.09141320103 -0.000355142166 -1140.09142632114 -0.000013120106 -1140.09142736103 -0.000001039889 -1140.09142770057 -0.000000339538 -1140.09142775367 -0.000000053101 -1140.09142775781 -0.000000004140 -1140.09142775887 -0.000000001059 -1140.09142775899 -0.000000000118 -1140.09142775907 -0.000000000081 -1140.09142775903 0.000000000033 -1140.09142776 26 1.134841090714e+03 -6.900167964763e+03 2.506207730761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944380. 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= 39340 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= 1.69D-14 1.00D-09 XBig12= 1.42D+03 1.86D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 4.31D+02 5.39D+00. 132 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.88D+00 1.08D-01. 132 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 9.45D-04 3.50D-03. 91 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.14D-07 2.45D-05. 6 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 6.84D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 3.02D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 628 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.899 25.560 274.074 -0.012 -0.005 141.284 535.263 199.973 890.437 -0.027 -0.037 260.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5260.700S Mon Jan 8 10:14:03 2018 -18.75709 -18.75709 -18.73076 -18.73075 -14.04480 -14.04480 -14.03550 -14.03549 -10.00195 -10.00195 -9.99462 -9.99459 -9.97479 -9.97476 -9.96345 -9.96345 -9.95160 -9.95158 -9.94814 -9.94814 -9.90308 -9.90307 -9.89522 -9.89522 -0.95878 -0.95291 -0.94521 -0.94258 -0.92144 -0.92029 -0.85432 -0.85290 -0.77632 -0.74658 -0.69656 -0.68960 -0.67241 -0.66161 -0.64687 -0.63877 -0.58253 -0.57933 -0.55502 -0.55307 -0.53786 -0.53730 -0.50710 -0.49848 -0.48396 -0.46961 -0.45445 -0.44737 -0.43530 -0.43361 -0.41879 -0.41486 -0.40634 -0.40218 -0.38850 -0.38020 -0.37819 -0.37400 -0.36885 -0.36756 -0.36234 -0.35906 -0.35459 -0.35067 -0.34066 -0.33927 -0.33785 -0.33589 -0.33032 -0.32016 -0.31590 -0.31125 -0.29986 -0.29887 -0.29740 -0.28180 -0.24670 -0.24228 -0.22287 -0.21462 -0.20450 -0.20090 -0.19210 -0.17199 -0.13349 -0.04806 -0.02381 -0.02318 0.00066 0.04372 0.04886 0.05534 0.06190 0.06437 0.07873 0.09102 0.09187 0.09493 0.09866 0.09933 0.10172 0.10531 0.11665 0.12061 0.12719 0.14111 0.14274 0.14479 0.14835 0.14839 0.15674 0.16091 0.16772 0.16874 0.17543 0.17626 0.18169 0.18422 0.19598 0.20154 0.20495 0.21241 0.21712 0.21897 0.22908 0.23592 0.23847 0.24231 0.24719 0.25464 0.25632 0.25742 0.26513 0.27234 0.27427 0.27632 0.27895 0.28277 0.28297 0.29620 0.29673 0.30352 0.30866 0.31036 0.31930 0.32389 0.33926 0.34750 0.34769 0.35138 0.35624 0.36651 0.36761 0.37133 0.38220 0.38452 0.39085 0.39139 0.40740 0.40972 0.42008 0.42765 0.43728 0.44725 0.45254 0.45449 0.46950 0.47157 0.48147 0.48708 0.48987 0.51006 0.52332 0.52624 0.53337 0.53654 0.55000 0.55701 0.56680 0.57097 0.58087 0.59160 0.59324 0.61660 0.63420 0.64511 0.64697 0.65479 0.69181 0.69982 0.72336 0.73539 0.75242 0.76711 0.78980 0.79320 0.80255 0.80690 0.82459 0.82875 0.84073 0.84538 0.85334 0.85543 0.89328 0.89799 0.91185 0.91249 0.91448 0.93914 0.94456 0.94803 0.96222 0.96670 0.96706 0.99608 1.02036 1.03134 1.03780 1.04318 1.05636 1.06193 1.07190 1.07843 1.09809 1.10077 1.10108 1.12438 1.12675 1.14127 1.16960 1.17184 1.17717 1.17977 1.18876 1.19433 1.20644 1.21849 1.22551 1.23271 1.24059 1.26020 1.33736 1.34661 1.39664 1.45726 1.50751 1.55967 1.70283 1.73194 1.74993 1.75846 22.28255 22.41543 22.42082 22.44937 22.45290 22.56211 22.57209 22.57937 22.59387 22.61018 22.61208 22.62786 22.63201 22.63976 22.70954 22.75708 31.48949 31.50809 31.51892 31.55233 41.54952 41.57053 41.57811 41.57918 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 O O O O N N 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 -0.245977 -0.245974 -0.240958 -0.240953 -0.098946 -0.098940 -0.451083 -0.451053 -0.065320 -0.065318 -0.425469 -0.425465 0.262591 0.262580 -0.693087 -0.693078 0.209583 0.209621 -0.162316 -0.162345 0.205892 0.205873 -0.779527 -0.779541 0.250977 0.250976 0.242064 0.253551 0.242063 0.253553 0.207554 0.243487 0.234423 0.207554 0.243477 0.234427 0.329207 0.329197 0.241478 0.223020 0.258849 0.241463 0.223029 0.258858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N N C C C C C C C C C C C C C C C C -0.245977 -0.245974 -0.240958 -0.240953 -0.098946 -0.098940 -0.121875 -0.121856 0.185657 0.185657 0.070146 0.070152 0.262591 0.262580 -0.007622 -0.007620 0.209583 0.209621 -0.162316 -0.162345 0.205892 0.205873 -0.056180 -0.056191 0.00000 2.59656261e-05 -1.99764283e-04 -2.63013640e+00 3.28899222e+02 2.55603559e+01 2.74073766e+02 -1.18181418e-02 -4.90545297e-03 1.41284494e+02 -7.3212 -5.7127 -3.4953 -0.0007 -0.0006 0.0005 27.5759 34.3401 44.5332 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 27.5741 34.3400 44.4899 51.4351 53.1368 56.9969 67.3069 74.3982 81.8225 87.3757 96.0848 101.9479 109.7087 132.5444 153.0732 156.4353 162.7948 185.9050 193.2282 219.6275 246.7243 250.2977 278.3946 297.1274 301.7794 333.5126 367.3479 368.8775 388.7926 403.3073 430.0249 435.6368 445.4997 465.9138 486.2398 505.8903 530.8805 558.0499 585.1064 604.5660 646.3380 666.1883 690.1027 696.0559 721.2397 741.6888 756.1516 772.6583 779.8984 793.3614 834.6312 882.5360 890.4638 895.9975 944.5129 965.8055 969.1278 974.3314 986.5539 1004.7248 1019.3311 1035.4615 1036.5027 1056.1178 1076.8322 1076.9626 1084.3341 1097.1702 1112.3183 1123.2580 1136.7861 1137.8633 1148.9174 1152.8187 1183.0239 1205.5038 1244.9288 1246.9082 1313.8435 1317.8817 1354.3133 1364.4308 1384.9251 1385.0246 1398.2505 1398.4855 1424.8568 1425.0937 1447.2896 1447.3829 1454.8606 1454.9537 1462.3905 1463.0021 1466.2872 1466.3543 1470.9969 1471.6962 1488.5157 1493.8098 1504.2000 1508.3350 1604.7924 1618.1926 1629.1576 1644.3517 2990.3337 2990.3873 2997.1726 2997.2574 3072.0776 3072.1490 3079.9184 3079.9686 3082.7317 3082.9409 3092.8589 3092.8856 3113.1411 3113.2167 3116.3944 3116.4161 3187.4967 3187.5088 3444.2846 3444.3367 4.0145 5.2417 3.1543 1.8862 1.1274 1.2844 3.1348 2.6131 2.9602 5.3622 4.3807 7.1445 5.7507 4.2460 2.9214 4.9546 2.5332 1.5421 1.6849 4.1435 4.3042 4.5440 6.0490 4.3548 4.3554 6.1086 3.9169 4.2581 2.9285 2.9189 4.8957 3.6327 4.0974 6.9105 7.7674 4.4574 4.8058 4.5815 3.3267 4.4842 3.8959 6.0281 1.4579 1.4679 5.8476 6.2172 4.3267 5.4481 2.7542 3.2842 3.3519 1.6780 1.3141 2.3456 3.3456 2.7683 2.4187 2.4068 2.0045 1.2848 1.4661 1.6388 1.6569 2.1076 1.7078 1.4444 3.0676 1.4443 1.4938 1.5051 3.7142 1.6444 2.2032 2.0372 2.3109 2.3670 2.1827 2.5725 5.8110 2.8625 1.6015 2.2313 1.2287 1.2316 1.2811 1.2984 4.0100 4.2224 1.0723 1.0721 1.0493 1.0500 1.1643 1.1435 1.1187 1.1183 1.1273 1.1123 2.5345 2.0586 4.0650 9.3732 10.2833 7.4004 5.5525 7.2962 1.0372 1.0372 1.0375 1.0375 1.0865 1.0865 1.0978 1.0978 1.0566 1.0566 1.0974 1.0974 1.0996 1.0995 1.0997 1.0997 1.1173 1.1173 1.0749 1.0751 0.0018 0.0036 0.0037 0.0029 0.0019 0.0025 0.0084 0.0085 0.0117 0.0241 0.0238 0.0438 0.0408 0.0439 0.0403 0.0714 0.0396 0.0314 0.0371 0.1178 0.1544 0.1677 0.2762 0.2265 0.2337 0.4003 0.3114 0.3414 0.2608 0.2797 0.5334 0.4062 0.4791 0.8838 1.0820 0.6721 0.7980 0.8406 0.6710 0.9657 0.9589 1.5762 0.4091 0.4190 1.7922 2.0150 1.4576 1.9163 0.9870 1.2179 1.3757 0.7700 0.6139 1.1095 1.7585 1.5214 1.3384 1.3462 1.1495 0.7641 0.8975 1.0353 1.0488 1.3850 1.1668 0.9871 2.1251 1.0244 1.0889 1.1188 2.8280 1.2544 1.7135 1.5952 1.9056 2.0267 1.9931 2.3565 5.9101 2.9292 1.7306 2.4475 1.3885 1.3920 1.4757 1.4961 4.7966 5.0524 1.3233 1.3233 1.3086 1.3096 1.4671 1.4420 1.4171 1.4167 1.4371 1.4194 3.3087 2.7065 5.4191 12.5642 15.6034 11.4174 8.6829 11.6236 5.4647 5.4648 5.4910 5.4912 6.0416 6.0419 6.1353 6.1355 5.9163 5.9170 6.1849 6.1850 6.2786 6.2789 6.2924 6.2925 6.6882 6.6883 7.5133 7.5147 0.6014 0.3970 2.2745 1.1490 0.2084 0.0095 8.9211 3.6347 4.8846 0.9010 5.6754 0.9683 11.0078 1.7789 1.7290 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