Gaussian 09 GINC-KIMIK2079 CBGUSER 000280771 EM64L-G09RevD.01 24-Mar-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 300.1848999999998 0 1 AuxInfo=1/0/N:23,21,22,9,19,20,10,11,17,12,15,16,18,14,13,6,5,7,8,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,23.1/rA:41OO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10;s5s7s8;s1s2s12;;s4s7s15;s15;s3s8s15;s17;s17;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s5;s6;s6;s7;s19;s20;s21;s22;s1;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31320.inp" -scrdir="/scratch/" chk=000280771.chk nprocshared=4 mem=3GB #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 000280771 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 16 16 16 16 14 14 14 14 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 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 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 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 15 15 15 17 17 19 19 20 20 21 21 22 22 23 14 39 14 18 41 16 11 13 31 12 32 33 13 16 34 13 18 10 11 24 25 12 26 27 28 29 14 30 16 17 18 19 20 21 35 22 36 23 37 23 38 40 1.3714 0.9959 1.2075 1.3538 1.0082 1.2101 1.4871 1.3971 1.0216 1.4805 1.016 1.0182 1.4007 1.4782 1.0255 1.3563 1.3926 1.5307 1.536 1.1128 1.1096 1.5439 1.1092 1.1099 1.1144 1.117 1.5291 1.1303 1.4445 1.4714 1.3878 1.407 1.4066 1.3957 1.0911 1.3964 1.0894 1.3987 1.0887 1.3979 1.0883 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 11 11 13 12 12 32 13 13 16 13 10 10 10 11 11 24 9 9 9 12 12 26 5 5 5 9 9 28 6 6 6 10 10 14 5 5 7 1 1 2 16 16 17 4 4 7 15 15 19 3 3 8 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 3 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 39 41 13 31 31 32 33 33 16 34 34 18 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 10 14 30 14 30 30 7 8 8 2 12 12 17 18 18 7 15 15 19 20 20 8 15 15 21 35 35 22 36 36 23 37 37 23 38 38 22 40 40 113.0918 111.4851 120.0929 114.8178 117.6427 110.8563 111.6715 107.8625 122.2794 121.6461 116.0111 117.6608 110.9306 110.1388 110.2354 110.4123 109.3018 105.6908 113.5042 109.7862 110.3295 108.7948 108.8375 105.2474 112.0025 106.6986 109.2755 111.1687 110.5325 106.963 116.5152 106.2878 107.3953 109.3814 108.6592 108.3294 118.0613 120.8743 120.9641 120.5371 109.2611 130.1718 118.7152 118.0783 123.2065 112.9087 132.1128 114.9759 120.5136 120.3122 119.1742 113.2426 120.7778 125.9772 120.2076 120.0338 119.7513 120.2384 120.0427 119.7184 120.4016 119.6534 119.9449 120.3634 119.6942 119.9424 119.6138 120.171 120.215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 39 39 41 41 13 13 13 31 31 31 11 11 31 31 32 32 32 33 33 33 16 16 34 34 13 13 34 34 18 18 13 13 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 6 6 10 10 30 30 17 17 18 18 16 16 18 18 16 16 17 17 15 15 20 20 15 15 19 19 17 17 35 35 17 17 36 36 19 19 37 37 20 20 38 38 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 18 18 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 13 13 13 13 16 16 16 16 13 13 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 12 8 15 9 28 29 9 28 29 7 8 7 8 10 14 30 10 14 30 5 8 5 8 4 15 4 15 5 7 3 15 12 26 27 12 26 27 12 26 27 5 28 29 5 28 29 5 28 29 6 14 30 6 14 30 6 14 30 1 2 1 2 1 2 4 7 4 7 19 20 19 20 3 8 3 8 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 22 40 22 40 21 40 21 40 3.4777 -178.3222 0.7281 -178.7383 -81.689 156.4508 41.1355 67.4915 -54.3687 -169.684 172.3415 -11.2646 24.0055 -159.6006 61.5508 -176.2986 -60.5215 -58.7542 63.3965 179.1736 174.5775 -1.813 -2.4113 -178.8018 179.2717 -0.2169 -3.5805 176.9309 -173.267 3.0218 178.1333 -2.4332 168.7219 -69.2843 46.2683 46.1749 168.1687 -76.2787 -70.0688 51.925 167.4777 -177.5904 -58.3279 60.3004 -55.2022 64.0603 -177.3114 60.6523 179.9148 -61.4569 55.642 -64.8736 177.0492 -66.9015 172.583 54.5057 178.9172 58.4016 -59.6756 121.3968 -60.6321 -112.0312 65.9399 6.252 -175.7769 1.6025 -179.0325 -178.497 0.8681 -33.5376 146.5056 146.5673 -33.3895 179.8182 0.424 -0.286 -179.6802 -179.6764 1.3095 0.2809 -178.7333 179.623 -0.125 -0.3343 179.9177 -0.0253 -179.9113 178.9916 -0.8944 0.1327 -179.9542 179.8815 -0.2054 -0.1794 179.9678 179.7062 -0.1465 0.1256 179.9783 -179.7872 0.0655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 11991 LenP2D= 37296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.32D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00172 0.00306 0.00362 0.00407 0.00480 0.00760 0.01073 0.01114 0.01265 0.01537 0.01666 0.01693 0.01800 0.01851 0.01869 0.02016 0.02033 0.02067 0.02084 0.02108 0.02111 0.02121 0.02126 0.02128 0.02154 0.02292 0.02539 0.03539 0.03627 0.03992 0.04215 0.04451 0.04755 0.04785 0.04983 0.05187 0.05290 0.06652 0.08133 0.08524 0.09489 0.11927 0.12210 0.12819 0.15086 0.15861 0.15890 0.15986 0.16000 0.16001 0.16004 0.16017 0.16073 0.16087 0.16243 0.17500 0.17805 0.21576 0.21803 0.21971 0.22010 0.22060 0.22193 0.22707 0.23543 0.23756 0.24522 0.24982 0.25004 0.25057 0.25470 0.26077 0.27062 0.27866 0.28837 0.29567 0.30539 0.30985 0.31845 0.32162 0.32211 0.32469 0.32617 0.32687 0.32757 0.33542 0.34045 0.34618 0.34865 0.34971 0.35027 0.35220 0.36096 0.38568 0.41178 0.41566 0.42234 0.43470 0.44131 0.44361 0.44635 0.44964 0.45343 0.45643 0.45943 0.46086 0.46172 0.46385 0.47763 0.48472 0.50038 0.51644 0.54303 0.57465 0.88310 1.00142 RFO step: Lambda=-5.03479420D-08. 1 2 3 0.00217074 0.00000130 0.00000000 0.00000059 0.00000009 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.64349 1.88136 2.36320 2.62926 1.87998 2.39923 2.78641 2.60033 1.92730 2.75503 1.92439 1.92932 2.60744 2.73550 1.93665 2.53204 2.60802 2.91496 2.92188 2.09489 2.09073 2.97525 2.09556 2.09327 2.09165 2.08495 2.88237 2.09516 2.77140 2.81354 2.66384 2.69634 2.69592 2.66581 2.06316 2.66497 2.06302 2.67078 2.07144 2.67149 2.07166 2.07117 1.90806 1.85990 2.13852 2.06474 2.07269 2.04441 2.02829 2.03518 2.17313 2.13525 1.97477 2.05718 1.94459 1.92350 1.91370 1.91291 1.89993 1.86746 1.98688 1.91200 1.93298 1.86473 1.89399 1.86845 1.97819 1.88641 1.87066 1.92588 1.91621 1.88336 2.01434 1.88680 1.93239 1.90351 1.85807 1.86307 2.07726 2.10624 2.09962 2.13506 1.94483 2.20284 2.10082 2.01278 2.16958 2.02745 2.24877 2.00692 2.10730 2.12189 2.05396 1.95559 2.11087 2.21655 2.11147 2.08275 2.08878 2.11318 2.08787 2.08212 2.10638 2.08171 2.09509 2.10497 2.08305 2.09516 2.07637 2.10362 2.10319 0.01489 3.12553 0.03597 -3.08663 -1.59604 2.54681 0.52092 1.41485 -0.72549 -2.75137 3.11091 -0.04247 0.10059 -3.05278 0.83955 2.97578 -1.27235 -1.68104 0.45518 2.49025 3.13569 0.00584 0.00391 -3.12595 3.13341 -0.01801 -0.01720 3.11457 -3.11903 0.01063 -3.13625 -0.01505 -3.05419 -0.96784 1.08926 1.10151 -3.09532 -1.03823 -0.94974 1.13662 -3.08947 3.11389 -1.05097 1.02272 -1.03569 1.08263 -3.12686 1.00137 3.11969 -1.08980 1.04078 -1.08650 -3.09071 -1.07217 3.08374 1.07953 -3.08141 1.07449 -0.92972 2.85162 -0.32238 -1.22887 1.88031 0.77211 -2.40190 -0.00003 -3.13030 -3.13965 0.01327 -0.46403 2.66844 2.67539 -0.47532 3.12176 0.00221 -0.01776 -3.13731 -3.14035 0.02201 0.01001 -3.11081 -3.13671 0.01093 -0.00396 -3.13951 -0.00870 3.13819 3.11205 -0.02424 -0.00350 3.13703 3.13206 -0.01059 0.00102 -3.13745 3.13728 -0.00120 0.00502 -3.13969 -3.13550 0.00297 0.00006 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00004 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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-0.00062 -0.00062 -0.00003 -0.00004 -0.00004 -0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00018 0.00002 0.00002 0.00000 0.00001 -0.00005 0.00004 0.00003 -0.00002 0.00004 -0.00003 0.00002 -0.00003 0.00009 0.00000 0.00005 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00021 -0.00001 -0.00005 -0.00002 0.00003 -0.00009 0.00005 -0.00006 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00020 -0.00003 -0.00017 0.00013 0.00003 0.00010 -0.00013 -0.00005 0.00000 0.00006 -0.00006 -0.00006 -0.00003 0.00011 -0.00006 -0.00013 0.00003 0.00007 0.00000 0.00005 0.00015 -0.00014 -0.00018 0.00013 0.00008 -0.00017 0.00011 -0.00004 0.00002 0.00001 0.00003 -0.00005 0.00016 0.00005 -0.00014 -0.00007 0.00010 -0.00014 0.00004 -0.00010 -0.00002 0.00012 0.00002 0.00006 -0.00008 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00007 -0.00008 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00006 0.00010 -0.00014 -0.00017 0.00281 0.00294 0.00296 0.00273 0.00286 0.00288 -0.00036 -0.00056 -0.00028 -0.00048 -0.00062 -0.00057 -0.00059 -0.00047 -0.00042 -0.00044 -0.00045 -0.00025 -0.00037 -0.00017 0.00009 0.00019 0.00002 0.00012 0.00029 0.00009 0.00009 0.00012 -0.00044 -0.00059 -0.00032 -0.00033 -0.00048 -0.00021 -0.00046 -0.00061 -0.00033 -0.00018 -0.00038 -0.00038 -0.00015 -0.00035 -0.00035 -0.00012 -0.00032 -0.00032 -0.00053 -0.00052 -0.00040 -0.00048 -0.00048 -0.00036 -0.00047 -0.00047 -0.00034 -0.00020 -0.00016 -0.00016 -0.00012 -0.00033 -0.00029 0.00015 0.00004 0.00013 0.00001 -0.00045 -0.00040 -0.00043 -0.00038 -0.00013 -0.00017 -0.00015 -0.00019 -0.00003 -0.00004 -0.00008 -0.00009 0.00001 0.00004 0.00006 0.00009 0.00003 0.00002 0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00003 -0.00001 0.00004 0.00000 -0.00004 -0.00001 -0.00004 0.00000 2.64367 1.88137 2.36322 2.62925 1.87999 2.39918 2.78645 2.60036 1.92728 2.75507 1.92436 1.92934 2.60741 2.73559 1.93666 2.53209 2.60802 2.91493 2.92190 2.09486 2.09070 2.97545 2.09555 2.09322 2.09163 2.08498 2.88228 2.09521 2.77133 2.81351 2.66382 2.69632 2.69588 2.66581 2.06316 2.66497 2.06303 2.67076 2.07143 2.67148 2.07165 2.07115 1.90787 1.85987 2.13836 2.06487 2.07271 2.04451 2.02816 2.03513 2.17313 2.13531 1.97471 2.05712 1.94456 1.92361 1.91364 1.91278 1.89996 1.86753 1.98688 1.91204 1.93313 1.86458 1.89381 1.86858 1.97827 1.88624 1.87077 1.92584 1.91623 1.88337 2.01437 1.88675 1.93256 1.90356 1.85794 1.86301 2.07736 2.10610 2.09966 2.13495 1.94481 2.20296 2.10084 2.01284 2.16950 2.02747 2.24880 2.00687 2.10731 2.12188 2.05397 1.95565 2.11079 2.21656 2.11146 2.08279 2.08875 2.11319 2.08786 2.08212 2.10637 2.08170 2.09510 2.10497 2.08303 2.09518 2.07636 2.10362 2.10320 0.01495 3.12563 0.03583 -3.08681 -1.59323 2.54975 0.52388 1.41758 -0.72263 -2.74850 3.11055 -0.04302 0.10031 -3.05327 0.83894 2.97521 -1.27293 -1.68151 0.45476 2.48981 3.13525 0.00559 0.00354 -3.12611 3.13350 -0.01782 -0.01718 3.11469 -3.11874 0.01072 -3.13616 -0.01493 -3.05463 -0.96843 1.08894 1.10117 -3.09581 -1.03844 -0.95019 1.13602 -3.08981 3.11370 -1.05136 1.02234 -1.03584 1.08228 -3.12721 1.00125 3.11937 -1.09012 1.04025 -1.08702 -3.09111 -1.07265 3.08326 1.07917 -3.08188 1.07402 -0.93006 2.85143 -0.32254 -1.22903 1.88019 0.77178 -2.40219 0.00012 -3.13027 -3.13952 0.01328 -0.46449 2.66804 2.67496 -0.47569 3.12164 0.00204 -0.01791 -3.13750 -3.14038 0.02197 0.00993 -3.11090 -3.13670 0.01097 -0.00390 -3.13942 -0.00867 3.13821 3.11209 -0.02421 -0.00351 3.13702 3.13203 -0.01063 0.00105 -3.13746 3.13731 -0.00120 0.00498 -3.13970 -3.13554 0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.008410 0.002171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.204424e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 15 15 15 17 17 19 19 20 20 21 21 22 22 23 14 39 14 18 41 16 11 13 31 12 32 33 13 16 34 13 18 10 11 24 25 12 26 27 28 29 14 30 16 17 18 19 20 21 35 22 36 23 37 23 38 40 1.3989 0.9956 1.2506 1.3913 0.9948 1.2696 1.4745 1.376 1.0199 1.4579 1.0183 1.021 1.3798 1.4476 1.0248 1.3399 1.3801 1.5425 1.5462 1.1086 1.1064 1.5744 1.1089 1.1077 1.1069 1.1033 1.5253 1.1087 1.4666 1.4889 1.4096 1.4268 1.4266 1.4107 1.0918 1.4102 1.0917 1.4133 1.0962 1.4137 1.0963 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 18 11 11 13 12 12 32 13 13 16 13 10 10 10 11 11 24 9 9 9 12 12 26 5 5 5 9 9 28 6 6 6 10 10 14 5 5 7 1 1 2 16 16 17 4 4 7 15 15 19 3 3 8 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 3 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 39 41 13 31 31 32 33 33 16 34 34 18 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 10 14 30 14 30 30 7 8 8 2 12 12 17 18 18 7 15 15 19 20 20 8 15 15 21 35 35 22 36 36 23 37 37 23 38 38 22 40 40 109.3239 106.5642 122.5283 118.3008 118.7563 117.1363 116.2127 116.6074 124.5111 122.3409 113.1459 117.8678 111.4167 110.2084 109.6468 109.6017 108.858 106.9975 113.8397 109.5493 110.7518 106.841 108.5176 107.0544 113.3422 108.0833 107.181 110.3448 109.7907 107.9084 115.413 108.1056 110.7179 109.0631 106.4597 106.7462 119.0183 120.6786 120.2996 122.3297 111.4304 126.2132 120.3683 115.3239 124.3077 116.1641 128.8451 114.9879 120.7395 121.5754 117.6831 112.0468 120.9442 126.9987 120.9783 119.333 119.6781 121.0766 119.626 119.2966 120.6864 119.2732 120.0397 120.6059 119.3502 120.0439 118.967 120.5286 120.5041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 39 39 41 41 13 13 13 31 31 31 11 11 31 31 32 32 32 33 33 33 16 16 34 34 13 13 34 34 18 18 13 13 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 6 6 10 10 30 30 17 17 18 18 16 16 18 18 16 16 17 17 15 15 20 20 15 15 19 19 17 17 35 35 17 17 36 36 19 19 37 37 20 20 38 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 18 18 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 13 13 13 13 16 16 16 16 13 13 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 12 8 15 9 28 29 9 28 29 7 8 7 8 10 14 30 10 14 30 5 8 5 8 4 15 4 15 5 7 3 15 12 26 27 12 26 27 12 26 27 5 28 29 5 28 29 5 28 29 6 14 30 6 14 30 6 14 30 1 2 1 2 1 2 4 7 4 7 19 20 19 20 3 8 3 8 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 22 40 22 40 21 40 21 0.8529 179.0798 2.0609 -176.851 -91.4465 145.9212 29.8467 81.0647 -41.5676 -157.6422 178.242 -2.4331 5.7634 -174.9117 48.1029 170.4995 -72.9001 -96.3165 26.0801 142.6805 179.662 0.3345 0.2241 -179.1035 179.531 -1.0319 -0.9854 178.4517 -178.707 0.6093 -179.6938 -0.8624 -174.9924 -55.4529 62.4097 63.1116 -177.349 -59.4863 -54.4159 65.1236 -177.0138 178.4127 -60.2164 58.5976 -59.3407 62.0302 -179.1557 57.3741 178.745 -62.4409 59.6324 -62.2519 -177.0848 -61.4305 176.6852 61.8523 -176.5519 61.5639 -53.269 163.386 -18.471 -70.409 107.734 44.2385 -137.6185 -0.002 -179.3532 -179.8886 0.7602 -26.5872 152.8905 153.2887 -27.2336 178.8639 0.1268 -1.0176 -179.7547 -179.929 1.2611 0.5735 -178.2364 -179.7202 0.6264 -0.2271 -179.8805 -0.4985 179.805 178.3074 -1.3891 -0.2007 179.7386 179.4538 -0.607 0.0585 -179.7628 179.7526 -0.0686 0.2877 -179.891 -179.6511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1848999999998 AuxInfo=1/0/N:23,21,22,9,19,20,10,11,17,12,15,16,18,14,13,6,5,7,8,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,23.1/rA:41OO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10;s5s7s8;s1s2s12;;s4s7s15;s15;s3s8s15;s17;s17;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s5;s6;s6;s7;s19;s20;s21;s22;s1;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240899 0.000000 9.377971 8.203886 0.000000 10.505012 8.595991 4.789302 0.000000 6.428934 4.975856 4.685059 4.642017 0.000000 3.370000 3.000158 6.863441 8.758484 5.495877 0.000000 8.441789 6.670331 4.074554 2.245492 2.398996 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0.000000 2.417127 2.478747 7.027595 9.166861 5.131897 1.457898 7.057126 5.735932 2.611785 1.574433 3.975233 0.000000 7.060331 6.456902 3.537710 3.600232 1.376034 5.898462 1.379798 1.339897 3.381827 4.721034 2.499929 5.863584 0.000000 1.398873 1.250553 8.035246 9.449603 5.464087 2.415385 7.379083 6.502090 3.073066 2.524680 4.512685 1.525285 6.346004 0.000000 9.571812 8.595879 2.437200 2.469501 4.230964 7.599077 2.457602 2.496664 5.866224 7.071880 5.195045 7.997374 2.855393 8.640706 0.000000 9.348293 8.389218 3.730954 1.269616 3.736775 7.864786 1.447564 2.876179 5.740608 7.121437 5.000944 8.099811 2.502507 8.513084 1.466560 0.000000 10.940743 9.850972 2.964556 3.030053 5.719630 8.712648 3.841289 3.862760 7.262274 8.409029 6.646209 9.251624 4.343906 9.944468 1.488859 2.564227 0.000000 8.591141 7.765058 1.391343 3.651612 3.605068 6.487987 2.681326 1.380105 4.871584 5.915173 4.234403 6.865251 2.329971 7.667374 1.409644 2.430315 2.563138 0.000000 11.781856 10.517333 4.312975 2.904174 6.579171 9.614457 4.436787 4.998618 8.190084 9.439886 7.653577 10.202618 5.235904 10.753663 2.534613 3.014784 1.426844 3.806224 0.000000 11.610656 10.620589 2.853313 4.379676 6.565225 9.155099 4.970285 4.446985 7.931750 8.900130 7.287933 9.744185 5.217434 10.609096 2.544860 3.831510 1.426618 3.082149 2.441821 0.000000 13.098820 11.776852 5.242636 4.182702 7.967683 10.761828 5.839109 6.276235 9.518923 10.719312 9.001819 11.435232 6.612964 12.031500 3.832352 4.408151 2.469406 5.000230 1.410684 2.816263 0.000000 12.947462 11.871788 4.131695 5.310368 7.956118 10.358063 6.252473 5.848328 9.299675 10.250192 8.694282 11.031879 6.598404 11.905341 3.839427 5.000200 2.470023 4.476279 2.818000 1.410243 2.435417 0.000000 13.650585 12.416039 5.182584 5.243675 8.585981 11.113639 6.631048 6.646943 10.028796 11.098234 9.475913 11.826562 7.210217 12.574562 4.355230 5.246272 2.866398 5.284413 2.454068 2.453030 1.413314 1.413691 0.000000 3.347035 2.987212 6.274044 6.918731 2.782651 3.522088 4.761024 4.295024 1.108567 2.188541 2.183961 2.892056 3.797240 2.760188 6.375320 6.023048 7.793271 5.558009 8.581553 8.606071 9.941530 9.964072 10.579597 0.000000 4.385059 3.587906 4.759232 6.360061 2.755149 2.776085 4.305113 3.147322 1.106364 2.179686 2.172692 2.814281 3.175809 3.393565 5.272236 5.293699 6.585837 4.276899 7.482057 7.249531 8.769447 8.574619 9.269053 1.780460 0.000000 3.968652 4.382865 5.666998 8.306273 4.134588 2.807306 6.123639 4.427709 2.180336 1.108922 2.756690 2.172601 4.771302 3.462737 6.877167 7.130353 8.140281 5.601525 9.279667 8.462701 10.501200 9.790458 10.743607 3.101663 2.546662 0.000000 2.700829 3.828941 7.024189 8.784672 4.208924 3.480040 6.499647 5.351359 2.194826 1.107712 2.830514 2.194004 5.255574 2.759936 7.796839 7.731408 9.183506 6.673134 10.221016 9.691103 11.530871 11.066351 11.927775 2.536505 3.104283 1.782482 0.000000 4.816486 5.336116 5.895352 6.728122 2.100586 5.145478 4.434784 3.811603 2.192222 2.807129 1.106854 4.305002 3.319416 4.702433 6.077333 5.763522 7.538226 5.176055 8.537656 8.171841 9.895233 9.582067 10.375637 2.540556 3.095731 3.101355 2.633499 0.000000 5.573103 5.677497 4.252986 6.169389 2.086276 4.644405 3.960415 2.461034 2.182473 2.784180 1.103308 4.232815 2.605555 5.082588 4.921104 5.013199 6.293483 3.778451 7.442785 6.738592 8.727132 8.136882 9.045029 3.096467 2.520814 2.528836 3.172872 1.787021 0.000000 2.528216 3.225299 7.728799 10.157198 6.001435 2.120933 8.012410 6.558615 3.525349 2.167320 4.717631 1.108712 6.764353 2.128441 8.887268 9.056861 10.121727 7.684952 11.135688 10.516368 12.345819 11.794346 12.660532 3.852911 3.821986 2.464901 2.432545 4.896169 4.851005 0.000000 6.045470 5.762504 5.555581 4.721236 1.019882 6.022169 2.557320 3.268655 3.005669 4.390381 2.154121 5.573572 2.069765 5.642200 4.791021 4.004086 6.263107 4.398510 6.962893 7.235465 8.369857 8.596955 9.110608 2.885727 3.361490 4.834338 4.569212 2.407694 2.980697 6.464333 0.000000 4.497846 3.761910 5.832381 8.780309 5.505636 1.018342 6.922655 5.200658 3.369947 2.805725 4.553047 2.125277 5.750298 3.355204 7.199372 7.643435 8.231892 6.009161 9.211701 8.538458 10.301890 9.709823 10.540216 4.014079 2.869428 2.647349 3.808297 5.261909 4.428085 2.588703 6.192320 0.000000 3.875855 2.356435 6.560674 8.583902 5.449666 1.020953 6.792370 5.587842 3.269659 3.134905 4.736292 2.117244 5.805227 2.496684 7.411773 7.590108 8.500832 6.436304 9.276881 9.058608 10.422911 10.233341 10.873204 3.435304 2.731562 3.555937 4.054949 5.428789 4.992430 2.952991 5.903783 1.735125 0.000000 8.194059 7.455820 5.091571 2.418346 2.617382 7.521031 1.024833 3.297307 4.894741 6.376730 4.089433 7.437119 2.113540 7.571801 3.355568 2.076531 4.629477 3.705241 5.012798 5.833622 6.396110 7.055204 7.308450 4.879253 4.778261 6.647505 6.768066 4.597682 4.510158 8.410607 2.381087 7.537918 7.234484 0.000000 11.503875 10.177159 4.857949 2.240302 6.318639 9.559948 4.060122 5.080704 8.005940 9.355423 7.512438 10.097208 5.053582 10.498974 2.742476 2.685825 2.180400 4.087671 1.091779 3.434155 2.169597 3.909497 3.438625 8.261416 7.330451 9.323332 10.103439 8.366236 7.459945 11.084638 6.557968 9.268144 9.140009 4.458158 0.000000 11.183972 10.355982 2.224586 4.923525 6.298253 8.707201 5.049357 4.069052 7.525677 8.356597 6.837807 9.247299 5.024879 10.225337 2.764428 4.151313 2.183311 2.799613 3.436230 1.091701 3.907864 2.165019 3.435349 8.303795 6.895363 7.813970 9.125257 7.694465 6.157965 9.941204 7.070197 8.025013 8.727171 5.985753 4.344682 0.000000 13.782859 12.364154 6.266367 4.586138 8.692568 11.507845 6.474702 7.157164 10.272608 11.529573 9.800070 12.199891 7.370816 12.704056 4.702294 5.047775 3.455208 5.938239 2.168831 3.912376 1.096159 3.432578 2.179472 10.610777 9.514988 11.378902 12.339913 10.684461 9.607166 13.146472 9.003767 11.101391 11.096659 6.909301 2.487364 5.004004 0.000000 13.525941 12.525863 4.549038 6.334644 8.673791 10.827632 7.130118 6.478678 9.908366 10.742149 9.291790 11.519025 7.347649 12.490951 4.712721 5.951192 3.456135 5.138895 3.914220 2.169366 3.432652 1.096275 2.179953 10.648906 9.193383 10.186377 11.556721 10.162630 8.633910 12.210601 9.377799 10.105601 10.778255 7.972033 5.005676 2.481802 4.344699 0.000000 0.995570 2.400008 9.704819 10.562346 6.431621 4.362937 8.468291 7.936445 4.376528 3.883423 5.546114 3.284816 7.537867 1.967155 10.076806 9.737039 11.455081 9.189523 12.210080 12.212272 13.540887 13.544835 14.173938 3.746345 4.982642 4.890937 3.552229 5.377588 6.288231 3.471732 6.345499 5.287189 4.409881 8.455756 11.852059 11.850339 14.167889 14.175234 0.000000 14.702397 13.429025 6.173436 6.232361 9.681986 12.085360 7.712638 7.727417 11.099996 12.147897 10.563120 12.843757 8.306214 13.605424 5.451243 6.314766 3.962414 6.358719 3.448134 3.447154 2.184583 2.184663 1.096015 11.655233 10.321049 11.771350 12.991014 11.464381 10.113997 13.665523 10.202200 11.489397 11.838168 8.365716 4.343997 4.339860 2.518797 2.518900 15.227804 0.000000 8.311800 7.650690 0.994843 5.576341 4.446995 5.763755 4.388031 2.217404 4.846832 5.423827 4.436315 6.253521 3.556243 7.363948 3.229903 4.354780 3.937552 1.927375 5.271642 3.822167 6.227836 5.065784 6.154906 5.785067 4.217871 4.803155 6.259695 5.377961 3.641548 6.881479 5.420106 5.046423 5.945847 5.393695 5.749481 3.090399 7.241660 5.388491 9.059060 7.126158 0.000000 0.5889585 0.0859081 0.0818332 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= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 11934 LenP2D= 37059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.57D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 246 247 247 247 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1100.41457691297 -1100.18042598796 0.234150925009 -1100.71634978308 -0.535923795122 -1100.75571828392 -0.039368500838 -1100.90887444390 -0.153156159988 -1100.92728500879 -0.018410564890 -1100.93045596658 -0.003170957780 -1100.93092655978 -0.000470593209 -1100.93097731060 -0.000050750821 -1100.93098182746 -0.000004516858 -1100.93094315208 0.000038675385 -1100.93094653075 -0.000003378670 -1100.93094483486 0.000001695892 -1100.93094718597 -0.000002351112 -1100.93094726346 -0.000000077491 -1100.93094726699 -0.000000003526 -1100.93094726712 -0.000000000131 -1100.93094726717 -0.000000000052 -1100.93094726717 0.000000000000 -1100.93094727 19 1.096529396340e+03 -6.205296082448e+03 2.191162039434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. 2.44742872e+00 -6.21165808e-01 -1.04237007e+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 8 8 8 8 7 7 7 7 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 0.027854206 -0.010925195 -0.006790654 -0.034090863 0.058245614 0.021344612 0.002337989 -0.034278532 0.000606004 -0.056297303 0.062590626 0.017109974 -0.007181863 -0.014720927 0.007865503 -0.000871131 0.000393909 -0.004758274 0.012377097 -0.031401859 -0.004204914 0.001848574 0.013084226 -0.002898681 -0.002138228 0.005041883 0.004517855 -0.000617172 -0.004524665 -0.006331613 -0.004497416 0.000977821 -0.008147394 0.011439707 -0.010737422 0.004174049 -0.005388067 0.005730029 -0.002581468 0.023588436 -0.051292426 -0.016519532 -0.008751982 0.002215782 0.002380504 0.063180153 -0.034815699 -0.016259672 0.008906948 0.000521843 -0.002755597 0.027314763 0.017113324 -0.009100625 0.001755847 0.009103831 0.004858101 -0.000908097 -0.006895885 -0.005495093 -0.004708388 0.005286065 0.006271026 -0.002925820 -0.007741913 -0.004223708 -0.009371722 -0.001967395 0.003311274 -0.001149198 -0.002538992 -0.003890913 -0.000819116 -0.000427063 -0.003105227 -0.000012784 -0.000475102 0.001433562 0.000725365 0.001391221 0.000120567 -0.001148994 -0.001694997 0.004281810 0.000162464 0.009017043 0.003892453 -0.008969000 0.014069463 0.003561558 -0.002010049 0.002353587 -0.001555546 -0.001335812 -0.013193222 0.001840570 -0.003146477 0.010449412 0.005172847 -0.003507534 -0.000857725 0.000671438 0.000597832 0.000487213 0.000015944 0.000275548 -0.000598970 -0.000816513 -0.002391074 0.002872250 0.003293165 -0.002362340 -0.004343679 -0.002137220 -0.004044427 0.001422157 0.000365777 -0.005950177 -0.001569471 0.001770921 -0.007769896 0.012633841 0.002713132 0.063180153 0.015240440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1100.95318663515 -1100.95329231978 -0.000105684638 -1100.95329038877 0.000001931016 -1100.95335304113 -0.000062652363 -1100.95335562669 -0.000002585557 -1100.95335353697 0.000002089723 -1100.95335618034 -0.000002643379 -1100.95335625802 -0.000000077677 -1100.95335625834 -0.000000000321 -1100.95335625865 -0.000000000306 -1100.95335625868 -0.000000000033 -1100.95335625873 -0.000000000051 -1100.95335626 12 1.095805254497e+03 -6.174973445408e+03 2.176375080319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. (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 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 -18.828949 -18.804402 -18.785513 -18.732852 -14.062447 -14.057514 -14.011364 -13.982269 -10.053232 -10.043289 -10.011628 -10.010606 -9.965010 -9.957589 -9.920345 -9.919853 -9.914847 -9.906512 -9.888535 -9.887582 -9.886281 -9.883921 -9.881291 -1.035316 -0.998050 -0.964002 -0.955434 -0.931100 -0.864023 -0.833704 -0.822441 -0.762724 -0.737649 -0.720411 -0.686344 -0.657926 -0.654148 -0.634519 -0.616004 -0.592719 -0.570387 -0.556210 -0.542817 -0.538629 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31.475491 31.496655 31.534476 41.444447 41.500385 41.519467 41.585925 29.116036 29.116087 29.117030 29.117401 22.043568 22.045917 22.044920 22.049135 15.956955 15.958390 15.956217 15.957114 15.959114 15.958744 15.957612 15.953782 15.957327 15.955106 15.956012 15.955791 15.955712 15.954290 15.954223 2.509400 2.440007 2.140583 2.847832 2.319485 2.010537 2.201460 1.762704 1.532836 1.530031 1.670941 1.644772 1.709053 1.607314 1.681875 1.773373 1.817512 1.554533 1.609740 1.586571 1.545673 1.510730 1.695543 1.641070 1.284978 1.588980 1.368106 1.482034 1.378623 1.381583 1.566863 1.523072 1.563559 1.464271 1.628182 1.486322 1.483009 1.363228 1.499066 1.561406 1.681233 1.584476 1.929307 1.742866 1.992537 1.516898 1.445061 1.135805 1.099290 2.359907 1.540839 1.452169 1.877085 1.990478 2.384317 1.931799 1.474594 1.927838 1.619748 1.664441 1.588601 2.303976 1.894413 2.060613 1.396163 1.702507 1.276127 1.553777 1.584392 1.282230 1.413203 1.694387 2.071929 1.204051 1.458543 1.364041 1.418610 1.920614 1.519408 1.867329 1.602197 1.646476 1.939195 1.146057 1.554491 1.244849 1.612131 1.548592 1.382460 1.527091 1.668207 1.532339 1.788502 1.857241 1.490469 1.403483 1.730680 2.028478 1.516651 1.226211 1.456002 1.471818 1.393896 1.494392 1.288720 1.640330 1.487020 1.683734 1.339323 1.557436 1.758396 1.379790 1.734624 1.687490 1.610709 2.090557 2.167910 1.967945 2.007703 1.478703 1.960119 1.980960 1.912428 2.046668 1.976530 2.133205 1.695895 1.912295 1.526972 1.664214 1.809232 2.157717 1.994574 1.772487 1.810900 2.519422 2.361576 2.457971 2.641664 2.249019 2.275232 2.366424 1.734351 1.878240 1.989147 2.344701 1.862049 2.703591 2.492587 2.880834 2.311379 2.361446 2.244153 2.294022 2.388255 2.296334 2.046812 3.458811 2.224295 2.179883 2.423424 1.958311 2.229441 2.342360 2.406865 2.574330 2.635017 2.680206 2.778389 2.881523 2.600604 2.598713 2.650773 2.806419 2.801960 2.695831 2.607978 2.695027 2.810956 2.842656 2.770238 2.814648 2.865016 2.781508 2.752436 2.889555 2.889082 2.906803 3.026871 2.968512 2.679439 2.981534 2.799048 2.769425 2.813151 2.802430 2.933114 2.804646 2.849715 2.836816 2.658282 2.887019 2.626152 2.937187 3.133639 2.630724 2.779276 3.056031 2.797919 3.158674 2.725865 3.426274 3.599376 3.922895 2.954422 3.437523 4.843266 5.041633 5.171119 5.207282 57.408722 57.405767 57.399136 57.406174 57.410721 57.400807 57.404632 57.404561 57.403868 57.387441 57.375527 57.402604 57.397355 57.390218 57.379662 80.072914 80.073459 80.073918 80.071261 105.853431 105.847324 105.841397 105.842071 1.095805254497D+03 PT7535.500S 2018-03-24T12:02:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N N 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 -0.408144 -0.214313 -0.413180 -0.227129 -0.339449 -0.550800 -0.467332 -0.164821 -0.379803 -0.411138 -0.416022 -0.236871 0.207846 0.177207 -0.043281 0.142253 0.378370 0.102566 -0.379010 -0.367429 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1.06473 1.07380 1.08125 1.09388 1.10826 1.12655 1.13176 1.15103 1.19070 1.19752 1.22213 1.23336 1.26845 1.30773 1.33586 1.34626 1.40102 1.43123 1.44645 1.50609 1.52927 1.61206 1.68355 1.70016 1.79162 22.28891 22.38028 22.39663 22.47608 22.50824 22.54974 22.57521 22.57760 22.61281 22.62260 22.64982 22.67179 22.70478 22.73799 22.79833 31.43471 31.47549 31.49665 31.53448 41.44445 41.50039 41.51947 41.58592 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 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 -18.82895 -18.80440 -18.78551 -18.73285 -14.06245 -14.05751 -14.01136 -13.98227 -10.05323 -10.04329 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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 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 H 1S|2S|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 1.13237 0.85936 0.95460 0.88752 1.10947 1.13562 1.19991 0.33952 0.35680 0.43826 1.13254 0.85915 0.97723 0.85316 1.17527 1.14227 1.05670 0.42306 0.34653 0.27023 1.13233 0.85939 0.95177 0.89473 1.16139 1.00769 1.28456 0.36502 0.25568 0.50812 1.13251 0.85919 0.97025 0.86731 1.19522 1.11127 1.07356 0.38037 0.29008 0.39775 1.15907 0.83125 0.81653 0.71161 0.96384 0.97564 1.19004 0.12422 0.13486 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0.32382 0.89766 0.80244 0.80812 0.09627 0.03171 0.18661 1.17439 0.81399 0.75361 0.57063 0.89492 0.92957 0.78559 0.07675 0.19168 0.18040 1.17438 0.81400 0.75287 0.56469 0.90757 0.90200 0.80284 0.05975 0.14652 0.24355 1.17441 0.81413 0.75369 0.52767 0.90086 0.89957 0.80676 0.07777 0.06931 0.22439 1.17441 0.81413 0.75349 0.52447 0.89682 0.90765 0.80297 0.03643 0.15499 0.18162 1.17442 0.81416 0.75509 0.52902 0.90994 0.89093 0.80084 0.16123 0.02475 0.18613 0.51396 0.27667 0.50983 0.25864 0.51299 0.27104 0.51105 0.26415 0.51402 0.26464 0.50916 0.24436 0.51229 0.22547 0.49679 0.20158 0.49974 0.22217 0.49019 0.19237 0.48649 0.18821 0.51159 0.21177 0.51476 0.22178 0.51675 0.26267 0.51697 0.26456 0.47228 0.14601 0.51662 0.26024 0.47298 0.15219 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 O O O O N N N N 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 -0.413443 -0.236149 -0.420689 -0.277505 -0.358630 -0.632787 -0.438439 -0.161583 -0.356840 -0.402557 -0.395249 -0.149629 0.213984 0.151110 -0.006493 0.124323 0.360565 0.088771 -0.371525 -0.368165 -0.248550 -0.246994 -0.246519 0.209363 0.231527 0.215975 0.224802 0.221335 0.246476 0.262240 0.301628 0.278088 0.317434 0.325298 0.276647 0.263458 0.220587 0.218469 0.381706 0.223136 0.374822 0.00000 2.71352532e+00 -5.01743870e-02 -1.35988300e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8971 -0.1275 -3.4565 7.7158 -138.9926 -126.8582 -140.8573 16.9681 -16.7081 -1.0966 -3.4232 8.7111 -5.2879 16.9681 -16.7081 -1.0966 30.3206 -12.7743 -70.4678 31.9044 28.7070 -48.5969 -46.2047 11.9462 -37.5873 -16.7606 -13165.9448 -1388.5844 -1032.8887 895.0685 -492.8305 313.8324 126.0118 -109.9262 133.2358 -2570.4200 -2812.6306 -409.9571 149.3619 -66.1859 32.3412 0 -1100.9533563 4.786E-9 1.899E-5 -2.5450607,6.4765212,-3.9314605,12.6154027,-12.4220613,-0.8152832 C01 [X(C15H18N4O4)] 2.7135253 -0.0501744 -1.359883 @ 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0.000014339 0.000002642 0.000017281 0.000009607 0.000002475 -0.000001173 -0.000012827 0.000025388 -0.000003731 -0.000022691 -0.000013686 -0.000006533 -0.000012515 0.000010632 0.000022994 0.000009867 0.000004853 -0.000004804 -0.000005742 -0.000004197 0.000004970 0.000015178 -0.000003021 -0.000005963 0.000005947 0.000004905 -0.000001186 -0.000002305 0.000002652 -0.000007230 0.000000279 0.000002933 0.000003094 -0.000004661 -0.000003565 0.000007450 0.000018198 0.000006335 -0.000002130 -0.000004144 0.000008746 -0.000000492 -0.000010504 300.1848999999998 AuxInfo=1/0/N:23,21,22,9,19,20,10,11,17,12,15,16,18,14,13,6,5,7,8,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,23.1/rA:41OO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10;s5s7s8;s1s2s12;;s4s7s15;s15;s3s8s15;s17;s17;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s5;s6;s6;s7;s19;s20;s21;s22;s1;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000280771 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H18N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1848999999998 0 1 AuxInfo=1/0/N:23,21,22,9,19,20,10,11,17,12,15,16,18,14,13,6,5,7,8,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,23.1/rA:41OO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10;s5s7s8;s1s2s12;;s4s7s15;s15;s3s8s15;s17;s17;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s5;s6;s6;s7;s19;s20;s21;s22;s1;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32356.inp" -scrdir="/scratch/" chk=000280771-Freq.chk nprocshared=4 mem=3GB #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 000280771 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 16 16 16 16 14 14 14 14 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 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 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 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 (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| 0.000183 0.000057 0.093087 0.027019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.616718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1801.8397082663 266 624 266 84 84 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 41 41 41 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 0 300.1848999999998 AuxInfo=1/0/N:23,21,22,9,19,20,10,11,17,12,15,16,18,14,13,6,5,7,8,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,23.1/rA:41OO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10;s5s7s8;s1s2s12;;s4s7s15;s15;s3s8s15;s17;s17;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s5;s6;s6;s7;s19;s20;s21;s22;s1;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322028 0.000000 9.013208 8.213451 0.000000 10.259767 9.226723 4.880817 0.000000 5.987552 5.684337 4.657596 4.679337 0.000000 3.642994 2.769297 6.497838 8.939552 5.476568 0.000000 8.101856 7.323117 4.066849 2.308277 2.374729 7.025380 0.000000 7.330979 6.698426 2.298276 4.134774 2.360135 5.570545 2.358956 0.000000 3.757813 3.523273 5.432267 6.776363 2.524187 3.133453 4.562716 3.580577 0.000000 3.019307 3.444738 6.193288 8.217846 3.877831 2.564054 5.993659 4.659380 1.542530 0.000000 4.946446 5.013463 4.941427 6.050132 1.474502 4.530437 3.749066 2.854441 1.546190 2.551840 0.000000 2.417127 2.478747 7.027595 9.166861 5.131896 1.457899 7.057125 5.735932 2.611785 1.574433 3.975233 0.000000 7.060332 6.456902 3.537710 3.600232 1.376034 5.898462 1.379798 1.339897 3.381827 4.721034 2.499928 5.863583 0.000000 1.398873 1.250553 8.035247 9.449603 5.464087 2.415385 7.379082 6.502090 3.073066 2.524681 4.512685 1.525285 6.346004 0.000000 9.571813 8.595879 2.437200 2.469501 4.230965 7.599077 2.457602 2.496664 5.866224 7.071881 5.195045 7.997375 2.855394 8.640707 0.000000 9.348293 8.389218 3.730953 1.269616 3.736775 7.864786 1.447564 2.876179 5.740608 7.121437 5.000943 8.099811 2.502507 8.513084 1.466559 0.000000 10.940743 9.850972 2.964556 3.030053 5.719631 8.712648 3.841289 3.862760 7.262275 8.409029 6.646209 9.251624 4.343906 9.944468 1.488858 2.564227 0.000000 8.591141 7.765058 1.391343 3.651613 3.605068 6.487987 2.681325 1.380104 4.871584 5.915173 4.234402 6.865251 2.329971 7.667373 1.409645 2.430315 2.563138 0.000000 11.781856 10.517333 4.312974 2.904174 6.579171 9.614457 4.436787 4.998617 8.190084 9.439886 7.653576 10.202618 5.235905 10.753663 2.534612 3.014784 1.426843 3.806224 0.000000 11.610657 10.620590 2.853312 4.379677 6.565226 9.155099 4.970285 4.446985 7.931751 8.900130 7.287933 9.744184 5.217435 10.609096 2.544860 3.831510 1.426618 3.082149 2.441820 0.000000 13.098820 11.776853 5.242636 4.182702 7.967684 10.761827 5.839109 6.276234 9.518923 10.719312 9.001819 11.435232 6.612965 12.031499 3.832352 4.408151 2.469406 5.000230 1.410684 2.816263 0.000000 12.947463 11.871789 4.131695 5.310369 7.956118 10.358063 6.252474 5.848328 9.299676 10.250193 8.694282 11.031879 6.598405 11.905341 3.839427 5.000200 2.470024 4.476280 2.818000 1.410243 2.435417 0.000000 13.650585 12.416040 5.182584 5.243675 8.585981 11.113638 6.631048 6.646943 10.028796 11.098234 9.475912 11.826562 7.210217 12.574561 4.355230 5.246272 2.866398 5.284413 2.454068 2.453030 1.413314 1.413691 0.000000 3.347036 2.987212 6.274045 6.918732 2.782651 3.522088 4.761025 4.295025 1.108567 2.188541 2.183961 2.892055 3.797240 2.760188 6.375321 6.023049 7.793271 5.558009 8.581554 8.606071 9.941531 9.964073 10.579597 0.000000 4.385059 3.587906 4.759233 6.360062 2.755149 2.776085 4.305113 3.147323 1.106364 2.179686 2.172692 2.814280 3.175809 3.393565 5.272237 5.293699 6.585837 4.276899 7.482057 7.249532 8.769448 8.574620 9.269053 1.780459 0.000000 3.968653 4.382865 5.666998 8.306273 4.134588 2.807307 6.123638 4.427709 2.180335 1.108922 2.756690 2.172602 4.771301 3.462737 6.877167 7.130352 8.140281 5.601525 9.279666 8.462701 10.501200 9.790458 10.743607 3.101663 2.546662 0.000000 2.700829 3.828941 7.024189 8.784672 4.208924 3.480040 6.499647 5.351359 2.194826 1.107711 2.830515 2.194004 5.255573 2.759936 7.796839 7.731408 9.183506 6.673133 10.221015 9.691103 11.530871 11.066351 11.927774 2.536505 3.104283 1.782482 0.000000 4.816486 5.336116 5.895353 6.728122 2.100586 5.145479 4.434785 3.811604 2.192222 2.807129 1.106855 4.305001 3.319415 4.702433 6.077334 5.763522 7.538226 5.176055 8.537656 8.171842 9.895234 9.582068 10.375637 2.540556 3.095730 3.101355 2.633499 0.000000 5.573103 5.677497 4.252986 6.169389 2.086276 4.644405 3.960415 2.461034 2.182473 2.784179 1.103308 4.232815 2.605554 5.082588 4.921104 5.013199 6.293482 3.778451 7.442784 6.738592 8.727132 8.136883 9.045029 3.096467 2.520814 2.528835 3.172872 1.787022 0.000000 2.528216 3.225300 7.728799 10.157198 6.001435 2.120934 8.012410 6.558615 3.525349 2.167320 4.717631 1.108712 6.764353 2.128441 8.887269 9.056861 10.121726 7.684951 11.135687 10.516368 12.345819 11.794346 12.660531 3.852911 3.821986 2.464901 2.432545 4.896169 4.851004 0.000000 6.045471 5.762505 5.555581 4.721236 1.019881 6.022169 2.557320 3.268655 3.005669 4.390381 2.154121 5.573571 2.069765 5.642200 4.791021 4.004086 6.263107 4.398509 6.962893 7.235465 8.369856 8.596955 9.110608 2.885728 3.361490 4.834338 4.569212 2.407694 2.980697 6.464333 0.000000 4.497846 3.761911 5.832381 8.780309 5.505636 1.018342 6.922655 5.200658 3.369948 2.805726 4.553047 2.125278 5.750298 3.355204 7.199373 7.643435 8.231892 6.009161 9.211701 8.538458 10.301890 9.709824 10.540216 4.014079 2.869428 2.647350 3.808297 5.261910 4.428085 2.588703 6.192321 0.000000 3.875855 2.356435 6.560674 8.583902 5.449666 1.020953 6.792369 5.587842 3.269659 3.134905 4.736291 2.117243 5.805226 2.496683 7.411773 7.590107 8.500832 6.436303 9.276880 9.058608 10.422911 10.233342 10.873203 3.435304 2.731562 3.555937 4.054949 5.428789 4.992429 2.952991 5.903783 1.735125 0.000000 8.194060 7.455820 5.091571 2.418346 2.617383 7.521031 1.024833 3.297308 4.894741 6.376731 4.089433 7.437119 2.113540 7.571801 3.355568 2.076531 4.629477 3.705241 5.012797 5.833622 6.396110 7.055204 7.308450 4.879253 4.778261 6.647505 6.768066 4.597683 4.510159 8.410608 2.381087 7.537919 7.234484 0.000000 11.503875 10.177159 4.857949 2.240302 6.318639 9.559947 4.060122 5.080703 8.005940 9.355423 7.512437 10.097207 5.053582 10.498973 2.742475 2.685825 2.180400 4.087671 1.091779 3.434155 2.169597 3.909497 3.438625 8.261416 7.330451 9.323331 10.103438 8.366236 7.459944 11.084637 6.557967 9.268143 9.140008 4.458157 0.000000 11.183972 10.355982 2.224586 4.923525 6.298253 8.707200 5.049357 4.069052 7.525677 8.356597 6.837806 9.247299 5.024879 10.225336 2.764427 4.151313 2.183311 2.799613 3.436229 1.091701 3.907863 2.165019 3.435349 8.303795 6.895364 7.813969 9.125257 7.694465 6.157965 9.941204 7.070197 8.025013 8.727170 5.985752 4.344681 0.000000 13.782860 12.364154 6.266367 4.586138 8.692568 11.507845 6.474702 7.157164 10.272609 11.529574 9.800070 12.199891 7.370817 12.704056 4.702294 5.047775 3.455208 5.938240 2.168831 3.912377 1.096159 3.432579 2.179472 10.610778 9.514989 11.378902 12.339913 10.684462 9.607166 13.146472 9.003767 11.101391 11.096659 6.909301 2.487365 5.004004 0.000000 13.525942 12.525863 4.549038 6.334645 8.673792 10.827632 7.130118 6.478677 9.908367 10.742150 9.291789 11.519025 7.347650 12.490951 4.712721 5.951192 3.456135 5.138895 3.914220 2.169366 3.432653 1.096275 2.179954 10.648906 9.193383 10.186377 11.556721 10.162630 8.633910 12.210600 9.377799 10.105601 10.778255 7.972033 5.005676 2.481802 4.344700 0.000000 0.995570 2.400009 9.704820 10.562347 6.431621 4.362938 8.468291 7.936446 4.376528 3.883424 5.546114 3.284816 7.537867 1.967156 10.076807 9.737040 11.455082 9.189523 12.210080 12.212273 13.540887 13.544836 14.173938 3.746345 4.982642 4.890937 3.552229 5.377588 6.288231 3.471733 6.345500 5.287190 4.409881 8.455757 11.852059 11.850339 14.167889 14.175234 0.000000 14.702398 13.429026 6.173436 6.232361 9.681986 12.085360 7.712638 7.727416 11.099996 12.147898 10.563119 12.843757 8.306215 13.605424 5.451242 6.314765 3.962414 6.358720 3.448134 3.447154 2.184583 2.184663 1.096016 11.655234 10.321049 11.771350 12.991014 11.464382 10.113997 13.665523 10.202200 11.489397 11.838168 8.365716 4.343998 4.339860 2.518797 2.518901 15.227804 0.000000 8.311801 7.650691 0.994843 5.576341 4.446996 5.763755 4.388031 2.217403 4.846833 5.423827 4.436314 6.253521 3.556243 7.363948 3.229904 4.354780 3.937552 1.927374 5.271641 3.822166 6.227836 5.065784 6.154906 5.785068 4.217872 4.803155 6.259695 5.377961 3.641547 6.881479 5.420106 5.046424 5.945847 5.393695 5.749480 3.090399 7.241661 5.388490 9.059060 7.126158 0.000000 C15H18N4O4 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 0 300.1848999999998 AuxInfo=1/0/N:23,21,22,9,19,20,10,11,17,12,15,16,18,14,13,6,5,7,8,4,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,23.1/rA:41OO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10;s5s7s8;s1s2s12;;s4s7s15;s15;s3s8s15;s17;s17;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s5;s6;s6;s7;s19;s20;s21;s22;s1;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5889584 0.0859081 0.0818332 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= 15225 NPrTT= 78352 LenC2= 11934 LenP2D= 37059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.57D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 247 247 247 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1100.42968123233 -1099.80665334353 0.623027888794 -1100.49298510363 -0.686331760100 -1100.71584691155 -0.222861807913 -1100.88674691813 -0.170900006583 -1100.94453230269 -0.057785384563 -1100.95005604187 -0.005523739182 -1100.95273778833 -0.002681746458 -1100.95309660346 -0.000358815128 -1100.95313564333 -0.000039039871 -1100.95313735436 -0.000001711030 -1100.95328797689 -0.000150622534 -1100.95329133753 -0.000003360636 -1100.95328917005 0.000002167477 -1100.95329173475 -0.000002564692 -1100.95329182653 -0.000000091782 -1100.95329182876 -0.000000002234 -1100.95329182893 -0.000000000172 -1100.95329182895 -0.000000000012 -1100.95329182896 -0.000000000020 -1100.95329183 20 1.095805510554e+03 -6.174973652221e+03 2.176375141572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 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= 650000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 6.60D+02 1.89D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.59D+02 3.16D+00. 123 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 6.13D-01 6.64D-02. 123 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 5.00D-04 1.87D-03. 89 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.01D-07 2.96D-05. 12 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.10D-11 2.97D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.69D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 595 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.763 37.514 187.614 -40.102 24.073 151.595 515.433 53.602 385.658 -108.766 89.560 301.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4617S 2018-03-24T12:21:58.000+01:00 -18.82895 -18.80440 -18.78551 -18.73286 -14.06245 -14.05752 -14.01135 -13.98228 -10.05323 -10.04329 -10.01163 -10.01061 -9.96500 -9.95759 -9.92034 -9.91986 -9.91484 -9.90650 -9.88853 -9.88758 -9.88628 -9.88392 -9.88129 -1.03532 -0.99805 -0.96400 -0.95543 -0.93110 -0.86402 -0.83370 -0.82244 -0.76272 -0.73764 -0.72041 -0.68634 -0.65792 -0.65415 -0.63452 -0.61600 -0.59272 -0.57039 -0.55621 -0.54282 -0.53863 -0.52583 -0.50545 -0.49080 -0.48622 -0.46065 -0.45436 -0.44293 -0.44006 -0.43385 -0.42983 -0.42185 -0.41124 -0.40218 -0.39247 -0.38753 -0.37666 -0.36513 -0.36190 -0.35962 -0.35685 -0.35362 -0.34825 -0.34395 -0.33466 -0.32890 -0.32380 -0.31354 -0.30585 -0.29328 -0.29089 -0.27930 -0.25702 -0.25218 -0.25152 -0.24173 -0.22769 -0.21116 -0.20274 -0.18739 -0.17651 -0.06817 -0.06428 -0.03832 -0.01575 -0.00946 0.01625 0.02039 0.04279 0.05541 0.06313 0.07340 0.07912 0.09007 0.09258 0.10279 0.11599 0.11953 0.12410 0.12589 0.13466 0.13985 0.14251 0.14793 0.15331 0.15705 0.15984 0.16802 0.17345 0.17411 0.18637 0.18950 0.19088 0.19780 0.20104 0.20859 0.21372 0.21776 0.23078 0.23452 0.24074 0.24365 0.24679 0.26207 0.27106 0.27658 0.28821 0.29220 0.29769 0.30125 0.30634 0.30718 0.31807 0.32828 0.33230 0.33791 0.34280 0.35783 0.35888 0.36024 0.36980 0.37213 0.37474 0.38135 0.38844 0.38995 0.39682 0.39785 0.39987 0.40636 0.40967 0.42202 0.43035 0.43511 0.43835 0.44689 0.45175 0.45789 0.46428 0.46821 0.47208 0.49202 0.49988 0.50093 0.50918 0.51653 0.52742 0.54620 0.55542 0.56450 0.57828 0.58120 0.58958 0.59996 0.61065 0.61846 0.63183 0.64420 0.65934 0.66473 0.67365 0.67608 0.67799 0.70776 0.71603 0.73451 0.74181 0.75726 0.76116 0.77247 0.78675 0.79338 0.80289 0.81210 0.83120 0.83354 0.84302 0.85856 0.86625 0.87472 0.89517 0.91247 0.93005 0.94073 0.94709 0.95504 0.96764 0.97479 0.97746 1.00635 1.00987 1.02099 1.03531 1.04973 1.06159 1.06472 1.07380 1.08126 1.09386 1.10825 1.12655 1.13180 1.15106 1.19069 1.19744 1.22213 1.23337 1.26846 1.30775 1.33586 1.34624 1.40105 1.43124 1.44645 1.50608 1.52925 1.61206 1.68355 1.70016 1.79164 22.28891 22.38029 22.39663 22.47608 22.50824 22.54974 22.57522 22.57760 22.61281 22.62261 22.64982 22.67179 22.70478 22.73799 22.79834 31.43471 31.47548 31.49665 31.53449 41.44445 41.50039 41.51947 41.58592 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 O O O O N N N N 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 -0.413448 -0.236177 -0.420703 -0.277508 -0.358623 -0.632834 -0.438375 -0.161574 -0.356838 -0.402586 -0.395128 -0.149508 0.213884 0.151161 -0.006490 0.124298 0.360619 0.088835 -0.371487 -0.368336 -0.248610 -0.246919 -0.246496 0.209337 0.231504 0.215967 0.224768 0.221293 0.246444 0.262193 0.301633 0.278112 0.317444 0.325300 0.276631 0.263519 0.220612 0.218437 0.381707 0.223132 0.374810 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 O O O O N N N N C C C C C C C C C C C C C C C -0.031742 -0.236177 -0.045894 -0.277508 -0.056990 -0.037278 -0.113075 -0.161574 0.084003 0.038149 0.072609 0.112685 0.213884 0.151161 -0.006490 0.124298 0.360619 0.088835 -0.094855 -0.104817 -0.027998 -0.028481 -0.023364 0.00000 2.70372481e+00 5.33970926e-01 -1.27250426e+00 3.18763175e+02 3.75142635e+01 1.87613697e+02 -4.01018276e+01 2.40734623e+01 1.51594670e+02 -10.6043 -6.1043 -0.0006 0.0005 0.0006 2.2477 11.0587 19.8725 25.1643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8774 19.0772 24.3906 40.6495 42.0272 45.4618 57.3169 98.5610 106.4418 133.8570 164.2072 175.8742 202.4806 208.6482 216.0655 219.3498 259.3133 286.3781 288.5524 306.0432 334.4992 362.3515 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