Gaussian 09 GINC-KIMIK2019 CBGUSER 000228162 EM64L-G09RevD.01 7-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 419.1369999999997 0 1 AuxInfo=1/0/N:18,20,19,21,24,26,25,27,22,23,12,13,16,17,28,29,14,15,1,2,10,11,7,8,9,6,3,4,5/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)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.2,27.1,28.1,29.1/rA:45ClClO1O1O1NNNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s8;s6;s6;s3s7s12;s4s8s13;;;s16;s17;s16;s17;s10s16;s11s17;s18;s19;s20;s21;s1s24s26;s2s25s27;s12;s12;s13;s13;s7;s8;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15790.inp" -scrdir="/scratch/" chk=000228162.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 000228162 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 35 35 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 6 7 7 7 8 8 8 10 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29 14 15 9 9 12 13 10 14 34 11 15 35 22 23 14 30 31 15 32 33 18 20 22 19 21 23 24 36 25 37 26 38 27 39 40 41 28 42 29 43 28 44 29 45 1.7269 1.7239 1.2034 1.2127 1.2016 1.3361 1.482 1.4865 1.3775 1.4145 1.035 1.3764 1.4104 1.0348 1.3056 1.3033 1.5507 1.1227 1.111 1.5336 1.1156 1.1185 1.4074 1.406 1.4764 1.4065 1.4049 1.479 1.3956 1.0917 1.3955 1.0906 1.3967 1.0939 1.3969 1.0927 1.1049 1.1005 1.3972 1.0913 1.3981 1.091 1.3963 1.09 1.3965 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 14 11 11 15 5 7 8 6 6 6 14 14 30 6 6 6 15 15 32 3 3 7 4 4 8 18 18 20 19 19 21 16 16 24 17 17 25 16 16 26 17 17 27 10 10 16 11 11 17 18 18 28 19 19 29 20 20 28 21 21 29 1 1 24 2 2 25 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 13 13 14 34 34 15 35 35 6 22 23 14 30 31 30 31 31 15 32 33 32 33 33 7 12 12 8 13 13 20 22 22 21 23 23 24 36 36 25 37 37 26 38 38 27 39 39 16 40 40 17 41 41 28 42 42 29 43 43 28 44 44 29 45 45 24 26 26 25 27 27 118.0658 123.3795 118.3979 117.9035 120.7352 121.2433 116.9855 122.151 120.4316 117.6766 118.2148 119.5836 111.3592 109.2967 111.0783 106.867 111.6871 106.3105 110.6343 110.7371 109.5867 108.6795 111.5838 105.5069 125.513 121.5337 112.9489 124.8412 121.3653 113.7471 119.8833 118.389 121.7274 120.1954 118.6523 121.1469 120.3155 120.1959 119.4849 120.049 120.3429 119.6003 120.2093 119.7978 119.9912 120.0854 119.8936 120.0188 118.7161 125.9392 115.3296 117.3428 127.0945 115.5477 118.6663 120.6333 120.7002 118.7987 120.6247 120.5744 118.7729 120.5407 120.6862 118.7702 120.5813 120.6481 118.8827 118.9651 122.152 118.9074 118.9979 122.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 9 9 9 13 13 13 9 9 9 12 12 12 14 34 10 10 34 34 15 35 11 11 35 35 7 7 8 8 6 6 30 30 31 31 6 6 32 32 33 33 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 16 16 36 36 17 17 37 37 16 16 38 38 17 17 39 39 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 14 14 14 14 11 11 15 15 15 15 22 22 23 23 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 5 5 14 30 31 14 30 31 15 32 33 15 32 33 22 22 3 12 3 12 23 23 4 13 4 13 16 40 17 41 3 7 3 7 3 7 4 8 4 8 4 8 24 36 24 36 26 38 26 38 10 40 10 40 25 37 25 37 27 39 27 39 11 41 11 41 28 42 28 42 29 43 29 43 28 44 28 44 29 45 29 45 1 26 1 26 2 27 2 27 1 24 1 24 2 25 2 25 173.4349 -1.934 -69.4558 48.3853 165.3762 106.1485 -136.0104 -19.0196 93.4865 -145.9493 -29.9634 -81.8679 38.6962 154.6822 -169.7194 6.3787 -13.5374 167.2288 170.3854 -8.8485 -173.489 -1.0066 -5.8581 171.6858 -178.4772 -0.9333 178.9443 0.4331 178.7401 0.2218 108.0888 -72.6429 -11.2093 168.059 -127.0836 52.1847 106.3627 -71.2766 -15.4199 166.9408 -131.3483 51.0124 -0.1378 -179.4391 179.672 0.3707 -0.1015 179.4385 -179.9048 -0.3648 -157.4339 21.2325 22.3722 -158.9614 -0.907 -179.8867 178.2588 -0.721 0.6322 -179.9056 -178.5124 0.9498 -141.0783 37.6118 38.0792 -143.2307 0.2728 -179.5456 179.5791 -0.2393 0.2786 -179.1877 179.2659 -0.2003 0.1964 -179.9553 -179.3426 0.5056 0.2611 -179.9487 -179.2004 0.5898 179.9443 -0.1774 -0.2375 179.6409 -178.7061 0.6392 0.7604 -179.8942 179.8211 -0.0572 -0.027 -179.9052 178.4351 -0.9097 -1.355 179.3002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 270 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 45 45 45 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= 23005 NPrTT= 117058 LenC2= 18555 LenP2D= 56239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.64D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00394 0.00673 0.00746 0.01023 0.01126 0.01222 0.01501 0.01601 0.01618 0.01711 0.01727 0.01732 0.01864 0.02014 0.02030 0.02063 0.02072 0.02074 0.02087 0.02107 0.02110 0.02119 0.02125 0.02130 0.02132 0.02134 0.02135 0.02136 0.02143 0.02522 0.02679 0.02781 0.03477 0.03736 0.04207 0.04433 0.04582 0.05580 0.06209 0.06541 0.07655 0.09925 0.10794 0.13690 0.14689 0.15585 0.15778 0.15993 0.15995 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16037 0.16153 0.20699 0.21374 0.21945 0.21996 0.22041 0.22067 0.22116 0.22656 0.22980 0.23505 0.23809 0.24008 0.24509 0.24769 0.24946 0.24983 0.25000 0.25051 0.25106 0.25518 0.26173 0.27043 0.27972 0.29268 0.30789 0.31169 0.31460 0.31890 0.32186 0.32602 0.32809 0.33022 0.33270 0.33360 0.33890 0.34366 0.34508 0.34630 0.34686 0.34704 0.34747 0.34773 0.34820 0.34918 0.35368 0.41211 0.41496 0.41619 0.41754 0.41783 0.42118 0.42690 0.43956 0.44934 0.45040 0.45455 0.45536 0.46013 0.46164 0.46277 0.47132 0.49051 0.49676 0.52312 0.58107 0.66078 0.68116 0.78438 0.97422 0.99027 1.03199 RFO step: Lambda=-1.62614904D-08. 1 2 0.00045380 0.00000007 0.00000006 0.00000004 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 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 3.44574 3.43709 2.37804 2.39976 2.45105 2.61683 2.79130 2.80613 2.63665 2.62259 1.96744 2.62810 2.60605 1.96621 2.49368 2.49261 2.94585 2.08207 2.09230 2.92513 2.07960 2.09066 2.68671 2.69315 2.77376 2.68734 2.69323 2.76894 2.66681 2.07236 2.66490 2.07238 2.65840 2.06808 2.65721 2.06778 2.09042 2.09471 2.66084 2.06661 2.66207 2.06627 2.66894 2.06687 2.67012 2.06679 2.01490 2.09248 2.16147 2.07872 2.06918 2.13521 2.10881 2.14036 2.01986 1.98730 2.02320 2.02332 2.10144 1.85809 1.90217 1.83225 1.87751 1.88159 1.96699 1.88960 1.87778 1.87601 1.93506 1.91793 2.18935 2.05262 2.03987 2.19650 2.10216 1.98404 2.07721 2.08152 2.12445 2.07889 2.08059 2.12371 2.11068 2.09024 2.08226 2.10955 2.09301 2.08063 2.10494 2.07139 2.10686 2.10382 2.07396 2.10541 2.09641 2.14069 2.04607 2.11020 2.13498 2.03801 2.06900 2.11105 2.10313 2.06967 2.11062 2.10290 2.07523 2.10887 2.09908 2.07571 2.10915 2.09832 2.07783 2.07606 2.12930 2.07772 2.07674 2.12873 -3.06566 -0.09827 -1.89084 0.18733 2.21249 1.43267 -2.77234 -0.74719 1.43599 -2.77452 -0.70254 -1.89517 0.17751 2.24948 -3.13151 0.02283 -0.04009 -3.12441 3.08825 0.00393 -3.05070 -0.09687 0.07288 -3.10236 -2.89331 0.21464 -3.14113 0.00555 -3.13126 0.01119 2.64689 -0.54735 0.55584 -2.63840 -1.44490 1.64405 1.57388 -1.53608 -0.50672 2.66651 -2.60326 0.56997 -0.00024 -3.14134 3.14118 0.00009 0.00027 3.14148 -3.14116 0.00006 -3.13712 -0.00034 0.00430 3.14108 0.00146 -3.13884 -3.13936 0.00353 -0.00174 3.13989 3.13906 -0.00250 -3.14080 -0.00002 0.00158 -3.14082 0.00015 -3.14147 3.14125 -0.00037 0.00027 -3.14059 3.14058 -0.00028 -0.00020 3.14122 -3.14140 0.00002 0.00029 3.14126 -3.14134 -0.00037 3.14158 -0.00009 0.00001 3.14153 3.14003 -0.00179 -0.00229 3.13907 -3.14155 0.00011 0.00021 -3.14131 -3.14030 0.00152 0.00190 -3.13946 0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 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 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00005 -0.00001 0.00000 -0.00001 0.00007 -0.00009 0.00000 0.00010 -0.00008 -0.00001 0.00003 -0.00006 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00029 -0.00034 -0.00029 -0.00033 -0.00039 -0.00035 -0.00038 -0.00030 -0.00034 -0.00029 -0.00026 -0.00029 -0.00025 0.00013 0.00001 -0.00005 0.00010 0.00008 0.00022 0.00000 -0.00012 -0.00006 -0.00003 0.00005 0.00008 0.00011 0.00000 -0.00006 0.00005 0.00068 0.00054 0.00069 0.00056 0.00069 0.00056 -0.00024 -0.00027 -0.00023 -0.00026 -0.00024 -0.00027 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00007 0.00003 -0.00008 0.00002 -0.00002 0.00001 -0.00006 -0.00003 0.00001 -0.00002 0.00005 0.00003 0.00007 -0.00003 0.00002 -0.00008 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00002 0.00002 -0.00007 0.00005 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00009 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00004 -0.00006 0.00003 0.00000 -0.00003 0.00003 0.00002 0.00005 0.00001 -0.00008 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00035 0.00053 0.00053 0.00055 0.00022 0.00022 0.00024 -0.00024 -0.00029 -0.00025 0.00007 0.00003 0.00007 0.00011 -0.00005 -0.00031 -0.00010 -0.00014 0.00007 -0.00002 -0.00022 -0.00024 -0.00019 -0.00005 0.00001 0.00030 -0.00011 0.00001 -0.00001 -0.00001 -0.00020 0.00002 -0.00017 -0.00004 -0.00023 -0.00024 -0.00029 -0.00022 -0.00027 -0.00025 -0.00030 -0.00004 0.00000 -0.00005 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00023 0.00016 -0.00023 0.00016 -0.00002 0.00001 -0.00009 -0.00005 0.00001 -0.00002 0.00008 0.00004 -0.00002 -0.00001 -0.00009 -0.00007 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00005 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 3.44577 3.43711 2.37800 2.39974 2.45107 2.61676 2.79135 2.80614 2.63665 2.62259 1.96747 2.62809 2.60605 1.96619 2.49366 2.49261 2.94583 2.08205 2.09231 2.92514 2.07960 2.09064 2.68672 2.69314 2.77378 2.68735 2.69323 2.76895 2.66681 2.07236 2.66490 2.07238 2.65841 2.06808 2.65721 2.06778 2.09041 2.09471 2.66084 2.06661 2.66206 2.06626 2.66893 2.06687 2.67012 2.06679 2.01487 2.09251 2.16152 2.07870 2.06920 2.13521 2.10878 2.14035 2.01986 1.98735 2.02311 2.02334 2.10144 1.85806 1.90215 1.83227 1.87752 1.88163 1.96694 1.88963 1.87779 1.87598 1.93508 1.91796 2.18940 2.05264 2.03980 2.19649 2.10216 1.98405 2.07722 2.08152 2.12445 2.07889 2.08059 2.12371 2.11068 2.09023 2.08228 2.10955 2.09300 2.08063 2.10494 2.07138 2.10687 2.10382 2.07395 2.10542 2.09639 2.14071 2.04608 2.11019 2.13497 2.03802 2.06900 2.11106 2.10313 2.06967 2.11062 2.10290 2.07523 2.10888 2.09907 2.07571 2.10917 2.09830 2.07783 2.07605 2.12931 2.07772 2.07673 2.12873 -3.06561 -0.09792 -1.89031 0.18786 2.21304 1.43289 -2.77213 -0.74695 1.43574 -2.77481 -0.70279 -1.89510 0.17754 2.24956 -3.13140 0.02278 -0.04040 -3.12451 3.08811 0.00400 -3.05071 -0.09710 0.07265 -3.10255 -2.89335 0.21464 -3.14083 0.00543 -3.13126 0.01119 2.64688 -0.54755 0.55586 -2.63858 -1.44494 1.64381 1.57364 -1.53637 -0.50694 2.66624 -2.60352 0.56966 -0.00029 -3.14134 3.14114 0.00009 0.00030 3.14148 -3.14112 0.00006 -3.13735 -0.00018 0.00407 3.14124 0.00144 -3.13883 -3.13945 0.00347 -0.00173 3.13986 3.13914 -0.00246 -3.14082 -0.00003 0.00150 -3.14090 0.00019 -3.14144 3.14124 -0.00039 0.00028 -3.14057 3.14056 -0.00030 -0.00021 3.14119 -3.14138 0.00002 0.00029 3.14125 -3.14130 -0.00034 3.14159 -0.00009 0.00003 3.14153 3.14004 -0.00178 -0.00229 3.13908 -3.14158 0.00010 0.00020 -3.14130 -3.14032 0.00150 0.00191 -3.13946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.002340 0.000454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.507920e-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 6 6 6 7 7 7 8 8 8 10 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29 14 15 9 9 12 13 10 14 34 11 15 35 22 23 14 30 31 15 32 33 18 20 22 19 21 23 24 36 25 37 26 38 27 39 40 41 28 42 29 43 28 44 29 45 1.8234 1.8188 1.2584 1.2699 1.297 1.3848 1.4771 1.4849 1.3953 1.3878 1.0411 1.3907 1.3791 1.0405 1.3196 1.319 1.5589 1.1018 1.1072 1.5479 1.1005 1.1063 1.4217 1.4252 1.4678 1.4221 1.4252 1.4653 1.4112 1.0966 1.4102 1.0967 1.4068 1.0944 1.4061 1.0942 1.1062 1.1085 1.4081 1.0936 1.4087 1.0934 1.4123 1.0937 1.413 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 10 10 14 11 11 15 5 7 8 6 6 6 14 14 30 6 6 6 15 15 32 3 3 7 4 4 8 18 18 20 19 19 21 16 16 24 17 17 25 16 16 26 17 17 27 10 10 16 11 11 17 18 18 28 19 19 29 20 20 28 21 21 29 1 1 24 2 2 25 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 13 13 14 34 34 15 35 35 6 22 23 14 30 31 30 31 31 15 32 33 32 33 33 7 12 12 8 13 13 20 22 22 21 23 23 24 36 36 25 37 37 26 38 38 27 39 39 16 40 40 17 41 41 28 42 42 29 43 43 28 44 44 29 45 45 24 26 26 25 27 27 115.445 119.8904 123.8433 119.1021 118.555 122.3386 120.8256 122.6336 115.7295 113.8641 115.9206 115.9276 120.4037 106.4605 108.9861 104.9804 107.5735 107.8071 112.7003 108.2659 107.5889 107.4874 110.8706 109.8894 125.4402 117.6065 116.8762 125.8502 120.4448 113.6771 119.0156 119.2622 121.7222 119.1117 119.2088 121.6794 120.933 119.762 119.3049 120.8682 119.9205 119.2112 120.6041 118.6819 120.714 120.5399 118.8291 120.631 120.1152 122.6527 117.2314 120.9056 122.3252 116.7692 118.5451 120.9545 120.5004 118.5834 120.9296 120.487 118.9021 120.8295 120.2684 118.9296 120.8456 120.2249 119.0507 118.9493 122.0 119.0447 118.9883 121.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 9 9 9 13 13 13 9 9 9 12 12 12 14 34 10 10 34 34 15 35 11 11 35 35 7 7 8 8 6 6 30 30 31 31 6 6 32 32 33 33 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 16 16 36 36 17 17 37 37 16 16 38 38 17 17 39 39 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 14 14 14 14 11 11 15 15 15 15 22 22 23 23 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 5 5 14 30 31 14 30 31 15 32 33 15 32 33 22 22 3 12 3 12 23 23 4 13 4 13 16 40 17 41 3 7 3 7 3 7 4 8 4 8 4 8 24 36 24 36 26 38 26 38 10 40 10 40 25 37 25 37 27 39 27 39 11 41 11 41 28 42 28 42 29 43 29 43 28 44 28 44 29 45 29 45 1 26 1 26 2 27 2 27 1 24 1 24 2 25 2 -175.6495 -5.6304 -108.3372 10.7333 126.7662 82.0861 -158.8434 -42.8106 82.276 -158.968 -40.2527 -108.5855 10.1705 128.8859 -179.4223 1.3082 -2.2968 -179.0157 176.9438 0.2249 -174.792 -5.5505 4.176 -177.752 -165.7743 12.2977 -179.9736 0.3177 -179.408 0.6414 151.6558 -31.3606 31.8471 -151.1693 -82.7867 94.1969 90.1766 -88.0108 -29.0328 152.7799 -149.156 32.6566 -0.014 -179.9853 179.9766 0.0052 0.0153 179.9935 -179.975 0.0032 -179.7437 -0.0196 0.2466 179.9707 0.0838 -179.8422 -179.872 0.202 -0.0999 179.9022 179.8548 -0.1432 -179.9546 -0.0014 0.0908 -179.9559 0.0088 -179.9927 179.9803 -0.0213 0.0153 -179.9426 179.9419 -0.0161 -0.0115 179.9787 -179.9892 0.0011 0.0165 179.9812 -179.9856 -0.0209 179.9992 -0.0049 0.0007 179.9966 179.9104 -0.1025 -0.1314 179.8556 -179.9978 0.0063 0.0119 -179.984 -179.9261 0.0868 0.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 419.1369999999997 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9.766162 7.043559 9.085898 5.243563 7.320951 8.988129 11.067426 8.430373 10.464179 9.288501 11.359240 1.784918 0.000000 10.985952 11.342023 4.606202 2.579079 3.700711 2.107242 3.293506 3.312258 3.350471 4.559535 4.508991 2.666275 1.100476 3.441864 2.151935 6.395750 6.913339 7.125203 8.083293 7.297011 7.264941 4.959146 5.597058 8.517118 9.354780 8.656989 8.648786 9.175530 9.581022 3.651250 2.457762 0.000000 12.290624 10.733952 5.646289 3.300828 2.400093 2.102831 4.504325 2.587396 2.630162 5.835671 3.949259 3.349816 1.106330 4.495750 2.200040 7.675317 6.140890 8.340318 7.102951 8.620797 6.817180 6.217362 4.709920 9.751182 8.460200 9.988388 8.215490 10.473576 8.926125 3.994818 3.422651 1.806491 0.000000 8.590300 10.645612 3.283079 1.868816 4.453802 2.700078 1.041124 3.626451 3.816524 2.102236 4.335652 2.698250 2.687180 2.134427 2.423285 3.951986 6.598670 4.832960 7.883928 4.832079 6.632886 2.484831 5.537352 6.210122 8.998879 6.203883 7.915201 6.766904 8.990332 3.661845 3.154140 2.614616 3.789086 0.000000 12.008525 8.646242 6.446707 3.230556 2.007894 3.070044 4.986335 1.040474 2.916931 6.105471 2.139479 4.518401 2.511128 5.284305 2.056751 7.579797 4.013755 8.050357 4.892070 8.630390 4.890971 6.232149 2.549400 9.416477 6.268812 9.914780 6.262757 10.244865 6.827448 5.027060 5.062049 3.532735 2.309201 4.193904 0.000000 4.963011 9.663311 6.818996 4.617501 8.518246 7.280883 4.868794 6.536386 8.185858 4.018154 6.166355 7.296926 6.919677 6.218158 5.832393 2.184470 7.415288 1.096646 8.747749 3.448782 6.535597 2.703629 7.228026 2.170055 9.265527 3.927789 7.198525 3.417428 8.556665 8.159619 7.675619 6.762725 7.886230 4.671180 7.494106 0.000000 13.833385 4.957437 10.520039 6.846019 6.030492 7.640057 8.906822 4.857086 7.120004 9.609531 4.019418 9.009203 7.187195 9.462603 6.205391 10.264821 2.186491 10.244390 1.096654 11.399998 3.451025 9.315970 2.704151 11.336464 2.168133 12.392370 3.928392 12.344802 3.416968 9.369891 9.709616 8.126416 6.943225 8.143577 4.727625 9.509608 0.000000 4.974293 12.876790 4.213442 6.061778 8.559094 6.828805 3.896067 7.932098 7.654280 2.552468 8.182794 6.042678 7.282306 4.492347 6.945466 2.173897 9.888745 3.438692 11.133823 1.094379 9.491495 2.737411 9.257333 3.932899 11.929113 2.179289 10.401151 3.428450 11.576141 6.499613 6.455336 7.059268 8.383375 4.647484 8.542983 4.345113 11.594077 0.000000 10.053324 4.969666 8.817680 4.314245 6.502995 6.817924 6.649585 3.912111 7.066190 6.917106 2.569554 7.853352 6.068185 7.729600 4.546413 6.810403 2.175421 6.417450 3.440776 8.124137 1.094221 6.141050 2.737558 7.431514 3.933300 8.950824 2.177708 8.626040 3.428104 8.598298 8.438167 6.594864 6.393581 5.822084 4.703483 5.514910 4.348535 8.612818 0.000000 6.669767 9.921659 4.733667 2.590585 6.310231 4.886517 2.546983 4.695784 5.862585 2.130778 4.766839 4.892880 4.630369 3.932431 3.750889 2.205474 6.613479 2.681272 7.985498 3.498329 6.169614 1.106201 5.977459 4.090431 8.833366 4.664494 7.220114 4.875561 8.477378 5.788091 5.299340 4.496649 5.662707 2.250330 5.551384 2.421118 8.521912 3.830298 5.186401 0.000000 12.701917 6.655339 8.365095 4.744471 3.803039 5.282619 6.777094 2.539361 4.877530 7.654857 2.128898 6.686154 4.784805 7.252608 3.914806 8.667029 2.199717 8.862999 2.670355 9.793590 3.494467 7.521236 1.108471 10.110449 4.078582 10.935414 4.657621 11.058511 4.866237 7.108949 7.330426 5.746669 4.552523 5.982304 2.317185 8.184315 2.411487 9.870180 3.831621 6.744236 0.000000 2.922129 10.833756 8.560332 7.121821 10.897854 9.630249 6.978045 8.987458 10.499426 5.844605 8.512440 9.483728 9.382996 8.222225 8.327244 3.459601 9.432520 2.185205 10.664769 3.932189 8.386793 4.677052 9.461866 1.093601 10.957032 3.454280 8.740421 2.177538 10.056733 10.264099 9.861848 9.190817 10.374102 6.989984 9.933335 2.510548 11.512481 5.026474 7.454632 4.781245 10.450242 0.000000 14.354246 2.919266 12.486272 8.611079 8.452418 9.900579 10.733982 6.969018 9.466520 11.212285 5.847940 11.205075 9.399286 11.458145 8.224979 11.404833 3.458222 11.116801 2.183874 12.554853 3.932546 10.702424 4.673062 12.002686 1.093421 13.349459 3.454840 13.076890 2.177830 11.614533 11.931698 10.263943 9.258497 9.981504 7.046694 10.331334 2.507477 12.913454 5.026689 9.887483 4.768424 11.975747 0.000000 2.919722 13.783706 6.681949 8.143533 10.941813 9.304814 6.347442 10.059754 10.102142 4.960542 10.080250 8.567273 9.665472 7.018452 9.152827 3.455748 11.489025 3.924788 12.705291 2.179979 10.858273 4.703658 11.100343 3.452126 13.294647 1.093738 11.529889 2.179041 12.733061 9.011709 8.956069 9.422927 10.769250 6.984449 10.758575 5.021420 13.296709 2.526248 9.975426 5.635499 11.828340 4.349203 14.272172 0.000000 10.761312 2.917398 11.102317 6.785979 8.807947 9.293891 8.961833 6.357955 9.438774 9.022752 4.974052 10.311871 8.586873 10.086937 7.069816 8.438888 3.454802 7.739957 3.925334 9.685782 2.179546 8.100588 4.700387 8.416706 3.452610 10.241106 1.093698 9.649018 2.179104 11.014736 10.935595 9.112563 8.866636 8.209938 7.041931 6.840372 5.021962 10.329381 2.524416 7.223136 5.629957 8.153833 4.349496 11.249074 0.000000 0.1094980 0.0613548 0.0406249 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= 314 314 314 314 314 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 23005 NPrTT= 117058 LenC2= 16307 LenP2D= 48413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 7.71D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 298 298 298 298 298 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2167.35931161541 -2166.64229958348 0.717012031930 -2166.04688860564 0.595410977837 -2167.56439696118 -1.517508355538 -2167.81026294425 -0.245865983070 -2167.79622837175 0.014034572498 -2167.89063900208 -0.094410630325 -2167.90749694697 -0.016857944896 -2167.90827769760 -0.000780750624 -2167.90846556980 -0.000187872201 -2167.90851983987 -0.000054270072 -2167.90853205077 -0.000012210895 -2167.90857025617 -0.000038205404 -2167.90857248190 -0.000002225725 -2167.90857194642 0.000000535473 -2167.90857787846 -0.000005932035 -2167.90857823369 -0.000000355234 -2167.90857827510 -0.000000041408 -2167.90857827666 -0.000000001557 -2167.90857827704 -0.000000000380 -2167.90857827710 -0.000000000067 -2167.90857828 21 2.161173813016e+03 -1.107749702159e+04 3.758550041743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365428 IEndB= 365428 NGot= 939524096 MDV= 939289891 LenX= 939289891 LenY= 939175206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15413976e+00 1.71615163e+00 -7.19172129e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043371742 -0.008989880 0.010302789 0.045323192 0.002202444 -0.008065639 0.011059613 -0.056756670 0.047414875 0.029320043 -0.013299468 -0.065991403 0.009669477 0.111637705 0.048227858 -0.004852870 0.001688512 -0.051366596 -0.009342933 -0.000324529 0.002350846 -0.007800124 -0.004067589 -0.004099862 -0.011010775 -0.114734362 -0.010585595 -0.000972579 -0.005498304 0.002516647 -0.000828456 0.001403044 -0.005265831 -0.012610979 -0.011992400 0.006959863 -0.012652375 0.015414561 -0.000135639 -0.008013904 0.049841563 -0.052149036 -0.026985239 0.020304686 0.063813290 -0.015930028 0.006242463 -0.006184903 -0.016157930 -0.000245540 0.007092675 -0.000602460 0.004797084 -0.004941312 -0.000794617 0.001695151 0.006682655 -0.004949643 -0.010330368 0.004387307 -0.004438137 0.002582833 -0.009137042 0.015029904 0.000759013 -0.001284798 0.014685712 0.001580664 -0.000699962 0.003543878 0.006859538 -0.002215452 0.003063619 -0.002794262 0.007420427 -0.004764650 -0.007243863 0.002259718 -0.001992486 0.003568023 -0.007639884 -0.019146335 0.006182490 -0.005229298 -0.021675035 -0.000808273 0.006011469 0.010046923 0.007353875 -0.002061960 0.002717958 0.006226646 0.005321690 0.007385573 -0.003211944 0.007371032 0.005770662 -0.006976148 0.002701304 -0.000272733 0.000478019 0.002315893 -0.003667737 -0.001235828 -0.000697008 -0.000965858 0.001299538 -0.001272886 -0.001413326 -0.001316180 0.002749472 -0.001353093 0.001018775 -0.000687418 -0.001692733 0.000058787 0.000189795 -0.005786830 0.001329609 0.001011161 -0.006981790 -0.002885190 0.003099329 0.001796027 0.000165094 -0.000143719 0.001785312 -0.000812444 0.000608791 0.001543006 -0.002227061 0.000763321 0.001543017 0.001060187 -0.001716961 0.114734362 0.021237780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2167.95475982432 -2167.95476862808 -0.000008803762 -2167.95476842176 0.000000206322 -2167.95476870451 -0.000000282750 -2167.95476872802 -0.000000023503 -2167.95476872953 -0.000000001513 -2167.95476872988 -0.000000000347 -2167.95476873001 -0.000000000131 -2167.95476873008 -0.000000000070 -2167.95476873 9 2.159701732065e+03 -1.042615618314e+04 3.433646137626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365428 IEndB= 365428 NGot= 939524096 MDV= 939289891 LenX= 939289891 LenY= 939175206 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. Fock matrices will be formed incrementally for 20 cycles. (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 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 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0.51056 0.22840 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 45 Cl Cl O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.054430 -0.037694 -0.212109 -0.258992 -0.299046 -0.047866 -0.379111 -0.356263 0.087854 0.023801 0.026327 -0.472762 -0.587584 0.223233 0.299465 0.463100 0.462329 -0.373592 -0.365608 -0.354467 -0.347032 -0.387507 -0.360116 -0.211674 -0.206506 -0.206676 -0.200903 -0.098361 -0.102184 0.286821 0.255639 0.269441 0.280382 0.345516 0.344852 0.235597 0.235411 0.287798 0.282893 0.251708 0.221472 0.256286 0.261497 0.258016 0.261046 0.00000 -1.17590229e+00 2.73722258e+00 -3.85890317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9888 6.9573 -0.9808 7.6354 -181.1052 -202.2202 -184.2363 -9.9928 10.0829 2.8680 8.0820 -13.0330 4.9509 -9.9928 10.0829 2.8680 -378.5974 198.1442 155.3945 -135.8760 67.7900 -32.3253 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0.000000082 0.000001839 0.000002308 -0.000001098 419.1369999999997 AuxInfo=1/0/N:18,20,19,21,24,26,25,27,22,23,12,13,16,17,28,29,14,15,1,2,10,11,7,8,9,6,3,4,5/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)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.2,27.1,28.1,29.1/rA:45ClClO1O1O1NNNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s8;s6;s6;s3s7s12;s4s8s13;;;s16;s17;s16;s17;s10s16;s11s17;s18;s19;s20;s21;s1s24s26;s2s25s27;s12;s12;s13;s13;s7;s8;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000228162 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H16Cl2N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.1369999999997 0 1 AuxInfo=1/0/N:18,20,19,21,24,26,25,27,22,23,12,13,16,17,28,29,14,15,1,2,10,11,7,8,9,6,3,4,5/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)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.2,27.1,28.1,29.1/rA:45ClClO1O1O1NNNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s8;s6;s6;s3s7s12;s4s8s13;;;s16;s17;s16;s17;s10s16;s11s17;s18;s19;s20;s21;s1s24s26;s2s25s27;s12;s12;s13;s13;s7;s8;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17102.inp" -scrdir="/scratch/" chk=000228162-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 000228162 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 35 35 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000043 0.079043 0.025600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2664.8535590137 338 784 338 112 112 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 45 45 45 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 0 419.1369999999997 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5.177088 8.858818 7.481074 4.793235 7.151063 8.383290 3.694970 6.896788 7.298589 7.311428 6.050980 6.366084 1.421745 8.214004 0.000000 13.056664 4.098739 10.440418 6.504073 6.402423 7.751622 8.668484 4.785374 7.395416 9.249497 3.698391 9.069149 7.216557 9.369890 6.052226 9.670362 1.422080 9.525098 0.000000 4.103938 12.295374 5.060987 5.969590 8.891905 7.247941 4.274270 7.918293 8.105991 2.880130 8.002954 6.631630 7.518907 5.128571 6.979011 1.425153 9.580095 2.453168 10.847459 0.000000 10.934665 4.100000 9.518698 5.144950 6.669493 7.317400 7.447860 4.281407 7.377273 7.782928 2.892348 8.451748 6.622808 8.435014 5.165829 7.766769 1.425195 7.403551 2.454704 9.037557 0.000000 6.105887 10.751283 4.115760 3.443977 6.698475 5.103772 2.301679 5.475056 6.062587 1.319599 5.652152 4.811504 5.131456 3.572709 4.483031 1.467813 7.486623 2.493186 8.818740 2.526923 7.084092 0.000000 11.803177 6.097651 8.186328 4.145988 4.300680 5.359160 6.377722 2.297417 5.198181 7.120427 1.319033 6.684111 4.739959 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2.250330 5.551385 2.421118 8.521911 3.830298 5.186401 0.000000 12.701917 6.655339 8.365095 4.744471 3.803039 5.282618 6.777093 2.539361 4.877529 7.654857 2.128898 6.686154 4.784805 7.252607 3.914805 8.667029 2.199718 8.862999 2.670355 9.793589 3.494468 7.521236 1.108471 10.110449 4.078583 10.935413 4.657622 11.058510 4.866238 7.108949 7.330425 5.746669 4.552522 5.982304 2.317185 8.184315 2.411488 9.870180 3.831622 6.744235 0.000000 2.922129 10.833756 8.560333 7.121821 10.897854 9.630249 6.978045 8.987458 10.499426 5.844606 8.512441 9.483729 9.382996 8.222225 8.327244 3.459602 9.432520 2.185205 10.664769 3.932190 8.386793 4.677052 9.461866 1.093602 10.957032 3.454280 8.740422 2.177538 10.056733 10.264099 9.861848 9.190817 10.374101 6.989984 9.933335 2.510549 11.512481 5.026475 7.454632 4.781245 10.450242 0.000000 14.354246 2.919265 12.486273 8.611080 8.452419 9.900579 10.733981 6.969019 9.466521 11.212286 5.847940 11.205076 9.399287 11.458145 8.224979 11.404834 3.458223 11.116802 2.183875 12.554853 3.932546 10.702424 4.673062 12.002686 1.093421 13.349459 3.454839 13.076890 2.177831 11.614534 11.931698 10.263943 9.258497 9.981505 7.046694 10.331334 2.507477 12.913455 5.026689 9.887483 4.768425 11.975747 0.000000 2.919722 13.783706 6.681949 8.143533 10.941813 9.304814 6.347443 10.059754 10.102141 4.960542 10.080250 8.567272 9.665472 7.018452 9.152827 3.455748 11.489025 3.924788 12.705291 2.179979 10.858273 4.703658 11.100343 3.452126 13.294647 1.093739 11.529890 2.179041 12.733061 9.011709 8.956068 9.422926 10.769249 6.984449 10.758575 5.021419 13.296709 2.526249 9.975426 5.635499 11.828340 4.349203 14.272172 0.000000 10.761312 2.917399 11.102317 6.785979 8.807948 9.293890 8.961832 6.357955 9.438774 9.022752 4.974052 10.311871 8.586873 10.086937 7.069816 8.438888 3.454802 7.739956 3.925335 9.685782 2.179545 8.100588 4.700387 8.416706 3.452610 10.241105 1.093698 9.649017 2.179104 11.014736 10.935594 9.112563 8.866636 8.209938 7.041932 6.840372 5.021963 10.329381 2.524417 7.223136 5.629958 8.153832 4.349496 11.249073 0.000000 C18H16Cl2N6O3 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 0 419.1369999999997 AuxInfo=1/0/N:18,20,19,21,24,26,25,27,22,23,12,13,16,17,28,29,14,15,1,2,10,11,7,8,9,6,3,4,5/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)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.2,27.1,28.1,29.1/rA:45ClClO1O1O1NNNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s8;s6;s6;s3s7s12;s4s8s13;;;s16;s17;s16;s17;s10s16;s11s17;s18;s19;s20;s21;s1s24s26;s2s25s27;s12;s12;s13;s13;s7;s8;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1094980 0.0613548 0.0406249 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= 23005 NPrTT= 117058 LenC2= 16307 LenP2D= 48413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 7.71D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 298 298 298 298 298 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2167.41436526518 -2166.50144425680 0.912921008381 -2167.01699703705 -0.515552780252 -2165.22987239851 1.787124638534 -2167.85158192952 -2.621709531008 -2167.77032633031 0.081255599207 -2167.93686708299 -0.166540752679 -2167.95178996239 -0.014922879392 -2167.95425074620 -0.002460783812 -2167.95449228070 -0.000241534502 -2167.95454057195 -0.000048291246 -2167.95455316822 -0.000012596277 -2167.95455725456 -0.000004086337 -2167.95470171034 -0.000144455779 -2167.95470701633 -0.000005305990 -2167.95470199309 0.000005023240 -2167.95470816894 -0.000006175846 -2167.95470875570 -0.000000586764 -2167.95470877687 -0.000000021175 -2167.95470877810 -0.000000001226 -2167.95470877821 -0.000000000110 -2167.95470877826 -0.000000000051 -2167.95470878 22 2.159702011137e+03 -1.042615671194e+04 3.433646433014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365980 IEndB= 365980 NGot= 939524096 MDV= 939289339 LenX= 939289339 LenY= 939174654 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.53D-14 1.00D-09 XBig12= 1.28D+03 2.46D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.53D-14 1.00D-09 XBig12= 7.74D+02 6.09D+00. 135 vectors produced by pass 2 Test12= 2.53D-14 1.00D-09 XBig12= 2.02D+00 1.82D-01. 135 vectors produced by pass 3 Test12= 2.53D-14 1.00D-09 XBig12= 1.92D-03 3.86D-03. 127 vectors produced by pass 4 Test12= 2.53D-14 1.00D-09 XBig12= 5.92D-07 7.16D-05. 26 vectors produced by pass 5 Test12= 2.53D-14 1.00D-09 XBig12= 5.06D-11 5.01D-07. 3 vectors produced by pass 6 Test12= 2.53D-14 1.00D-09 XBig12= 9.31D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.56D-13 Solved reduced A of dimension 696 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.368 13.760 443.087 15.929 -20.354 153.817 748.468 35.401 837.290 64.583 -75.436 307.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6334.100S Sun Jan 7 03:02:11 2018 -100.71956 -100.70471 -18.81598 -18.78655 -18.75245 -14.14645 -14.11556 -14.09861 -14.07148 -14.06848 -14.04622 -10.05047 -10.02203 -9.99502 -9.98948 -9.98048 -9.97704 -9.97237 -9.95082 -9.94866 -9.94393 -9.94210 -9.94084 -9.93723 -9.93099 -9.92576 -9.92525 -9.92382 -9.91805 -9.19856 -9.18373 -7.02432 -7.01072 -7.01012 -7.00942 -6.99587 -6.99538 -1.07639 -1.00615 -0.97651 -0.95653 -0.92684 -0.91838 -0.83531 -0.82172 -0.81521 -0.79378 -0.78190 -0.76184 -0.74272 -0.71765 -0.71256 -0.70316 -0.69465 -0.68259 -0.62921 -0.60335 -0.59417 -0.58483 -0.57181 -0.57129 -0.55526 -0.55392 -0.53982 -0.52015 -0.51178 -0.50301 -0.48921 -0.48404 -0.47893 -0.46145 -0.44790 -0.44051 -0.43255 -0.42833 -0.42383 -0.42146 -0.41619 -0.41181 -0.40858 -0.40718 -0.40077 -0.39602 -0.39052 -0.38772 -0.38292 -0.37749 -0.36651 -0.35879 -0.35598 -0.35142 -0.34991 -0.33963 -0.33285 -0.32331 -0.32158 -0.31393 -0.29277 -0.28650 -0.28420 -0.27221 -0.27011 -0.26815 -0.26066 -0.25455 -0.24708 -0.24318 -0.23602 -0.23127 -0.22291 -0.21658 -0.20239 -0.13204 -0.11927 -0.09389 -0.07239 -0.06818 -0.05280 -0.03519 -0.02895 -0.02519 -0.01531 -0.00366 0.03949 0.04744 0.05061 0.06701 0.07170 0.07544 0.08231 0.08567 0.09008 0.09285 0.09342 0.10252 0.10317 0.11827 0.12033 0.12529 0.13011 0.13545 0.14245 0.14530 0.15038 0.15087 0.16180 0.16619 0.17038 0.18185 0.18245 0.19120 0.19500 0.20698 0.20849 0.21087 0.21944 0.22680 0.23199 0.23389 0.23695 0.24864 0.25780 0.26683 0.27319 0.27607 0.27735 0.28778 0.29019 0.29361 0.29952 0.30296 0.30599 0.30911 0.31319 0.31974 0.32070 0.32662 0.32750 0.33434 0.33511 0.34035 0.34579 0.34937 0.35138 0.35340 0.35906 0.36592 0.36704 0.37176 0.37376 0.37951 0.38622 0.38823 0.38987 0.39133 0.39780 0.40263 0.40634 0.40698 0.41220 0.41354 0.42278 0.42611 0.43272 0.43877 0.45543 0.45733 0.46825 0.47390 0.48283 0.48668 0.48792 0.49432 0.49774 0.50783 0.51433 0.51643 0.52446 0.53524 0.54191 0.55377 0.59067 0.59227 0.59423 0.60309 0.60938 0.61569 0.61649 0.62018 0.63157 0.63709 0.64219 0.64649 0.66294 0.66732 0.66899 0.67384 0.68325 0.68622 0.68812 0.70539 0.71785 0.73276 0.73337 0.74163 0.75305 0.77013 0.78221 0.78605 0.79874 0.81314 0.81966 0.83751 0.84928 0.85541 0.86085 0.87307 0.89998 0.90698 0.92701 0.92845 0.93379 0.94080 0.95040 0.95133 0.97447 0.97718 1.00093 1.01027 1.01753 1.02780 1.03882 1.04167 1.04686 1.07281 1.07636 1.09429 1.11686 1.12508 1.13641 1.15820 1.16840 1.18687 1.21032 1.21261 1.21985 1.23852 1.25626 1.28173 1.31638 1.34153 1.35723 1.38538 1.41814 1.42674 1.44421 1.50282 1.53606 1.60267 1.65768 1.70739 5.85852 5.87297 5.89040 5.89295 5.90464 5.90765 8.78937 8.80189 22.24119 22.26026 22.36395 22.39125 22.46551 22.48662 22.52313 22.53867 22.55380 22.55767 22.57912 22.58048 22.62948 22.66027 22.67270 22.69101 22.74424 22.76344 31.26035 31.39797 31.40505 31.43900 31.50299 31.52704 41.44052 41.51401 41.53579 217.69099 217.70316 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 45 Cl Cl O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.054420 -0.037717 -0.212125 -0.258925 -0.299072 -0.047823 -0.379160 -0.356273 0.087820 0.023779 0.026381 -0.472726 -0.587519 0.223288 0.299324 0.463124 0.462320 -0.373569 -0.365536 -0.354526 -0.347102 -0.387474 -0.360132 -0.211668 -0.206544 -0.206667 -0.200928 -0.098396 -0.102110 0.286818 0.255632 0.269430 0.280364 0.345519 0.344846 0.235593 0.235402 0.287802 0.282912 0.251726 0.221450 0.256287 0.261518 0.258023 0.261050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O O N N N N N N C C C C C C C C C C C C C C C C C C -0.054420 -0.037717 -0.212125 -0.258925 -0.299072 -0.047823 -0.033640 -0.011427 0.087820 0.023779 0.026381 0.069724 -0.037725 0.223288 0.299324 0.463124 0.462320 -0.137976 -0.130135 -0.066723 -0.064190 -0.135748 -0.138681 0.044619 0.054973 0.051356 0.060121 -0.098396 -0.102110 0.00000 -2.39531297e+00 1.08887716e+00 1.44926983e+00 4.02368045e+02 1.37603366e+01 4.43087091e+02 1.59287865e+01 -2.03541833e+01 1.53817283e+02 -5.4259 -3.1347 -1.3085 -0.0021 0.0009 0.0014 4.7160 13.1738 23.2681 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.6135 13.0327 23.2613 31.8257 35.6679 38.4840 45.4102 52.4085 62.7530 87.1542 100.1319 109.4738 116.2482 143.5843 185.1029 191.4276 196.8899 204.5753 212.9175 232.2263 263.0353 277.3854 285.6109 290.4217 303.8724 311.3933 330.5140 366.6982 374.3914 386.6668 411.8354 412.4647 412.7094 414.4477 429.9101 440.7438 477.5236 503.5051 511.8789 515.5382 558.2701 603.5124 623.4523 624.7084 657.4256 674.8402 683.1280 705.6182 718.3407 718.5569 726.7134 764.3972 805.8024 825.3303 825.8827 830.0247 836.9786 844.9786 845.4999 850.2745 899.7533 925.4209 943.5023 947.0846 951.6293 967.2763 969.0017 975.2142 987.7825 989.9260 997.6775 998.7963 1030.7234 1048.5775 1069.6805 1071.3726 1078.0701 1110.3672 1112.5780 1144.1972 1179.7350 1182.4084 1217.1688 1221.4417 1244.1733 1250.9600 1264.5362 1293.7383 1296.2437 1302.5191 1307.7307 1336.5030 1341.2703 1345.7358 1346.9699 1380.1433 1381.0898 1400.9668 1403.6623 1425.2239 1431.8530 1477.0358 1477.3833 1528.7900 1552.3695 1561.1506 1567.2187 1590.9171 1591.5602 1600.4391 1600.7961 1620.9996 1632.9317 2987.8944 3002.7227 3007.8756 3017.9005 3103.6963 3114.8343 3131.3599 3132.0792 3156.2251 3157.8038 3171.0383 3174.4170 3176.1224 3177.8933 3209.0753 3261.7434 9.7401 7.7017 5.4118 4.6966 9.9545 7.6564 6.5500 8.2436 5.9928 8.7207 9.6022 8.4171 8.4750 10.4763 5.2025 4.4110 8.6249 6.1844 9.3300 6.4488 4.5097 4.9199 6.1163 6.4728 7.3486 5.9990 3.3749 4.6916 5.6357 6.3002 2.9606 4.8124 3.0293 5.6848 6.4269 3.6879 6.6620 4.5099 2.9061 2.9329 4.4834 6.3365 7.1483 7.1560 6.0275 5.7380 6.0533 4.7961 3.4979 3.3475 2.9926 1.7309 1.1381 1.3430 1.3299 4.5979 4.6976 1.3792 1.4004 5.3329 3.3091 2.3670 1.4076 1.3617 4.6060 5.1095 1.4947 1.4993 1.3656 1.3717 4.0545 3.9822 4.2821 7.0416 2.7407 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