Gaussian 09 GINC-KIMIK2123 CBGUSER 000036844 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.20199999999988 0 1 AuxInfo=1/0/N:11,12,10,19,20,17,18,15,16,7,8,5,6,4,14,9,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:41NN2N2C3C3C3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s4;s5;s6;s1;s3;s13;s13;s14s15;s14s16;s1;s1;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9894.inp" -scrdir="/scratch/" chk=000036844.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036844 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 14 14 14 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 13 19 20 3 9 14 5 6 10 7 11 8 12 9 21 9 22 23 24 25 26 27 28 29 30 31 15 16 17 18 17 32 18 33 34 35 36 37 38 39 40 41 1.4104 1.4494 1.4494 1.2535 1.3985 1.4053 1.3948 1.3949 1.4958 1.3948 1.4938 1.3949 1.4939 1.395 1.0877 1.3949 1.0876 1.0942 1.0943 1.0948 1.0952 1.0949 1.0958 1.0958 1.0947 1.0951 1.395 1.3949 1.3912 1.3915 1.3949 1.0864 1.3949 1.0863 1.0867 1.0868 1.095 1.0958 1.0959 1.0959 1.0959 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 3 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 2 2 7 4 4 4 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 1 15 3 3 17 13 13 17 13 13 18 14 14 15 14 14 16 1 1 1 36 36 37 1 1 1 39 39 40 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 19 20 20 9 14 6 10 10 7 11 11 8 12 12 9 21 21 9 22 22 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 16 16 17 18 18 17 32 32 18 33 33 15 34 34 16 35 35 36 37 38 37 38 38 39 40 41 40 41 41 120.4208 120.4181 119.158 109.9853 110.0054 120.0023 119.9853 120.0123 119.9956 121.0243 118.9801 120.0062 121.0468 118.9469 120.0092 120.4012 119.5896 119.9929 120.4158 119.5912 119.9822 120.0239 119.9938 112.4525 112.4313 109.9332 104.6276 108.5785 108.5952 111.033 110.5479 111.5224 109.712 106.5749 107.3041 111.5311 110.5468 111.0194 107.3147 106.5648 109.7181 120.0142 119.9934 119.9924 119.786 119.7145 120.4995 120.0066 121.8521 118.1373 119.9971 121.8844 118.114 119.7496 120.7037 119.5466 119.7548 120.7027 119.5422 110.7603 111.1554 111.4716 107.4618 109.1385 106.6829 111.1128 111.4997 110.7608 106.6447 107.4925 109.1595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 9 3 3 2 2 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 7 7 7 4 4 12 12 4 4 4 8 8 8 5 5 21 21 6 6 22 22 1 1 16 16 1 1 15 15 3 3 18 18 3 3 17 17 13 13 32 32 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 3 9 9 14 14 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 14 7 8 17 18 7 11 7 11 8 12 8 12 23 24 25 23 24 25 9 21 9 21 26 27 28 26 27 28 9 22 9 22 29 30 31 29 30 31 2 8 2 8 2 7 2 7 17 32 17 32 18 33 18 33 15 34 15 34 16 35 16 35 14 34 14 34 14 35 14 35 29.9955 -150.0091 -150.6481 29.3474 -79.433 161.1745 42.2937 101.2024 -18.19 -137.0709 161.0195 42.1964 -79.5769 -19.6159 -138.439 99.7877 179.9923 89.9954 -89.9477 89.9913 -90.0096 0.0047 179.9665 179.9466 -0.0917 -0.0043 179.914 -179.9462 -0.0278 -149.0478 -31.2595 89.8499 30.894 148.6824 -90.2083 -0.006 -179.9625 -179.9685 0.075 -52.1488 69.8604 -170.8461 127.8133 -110.1774 9.116 0.0052 179.9437 -179.9149 0.0236 170.884 -69.8043 52.2028 -9.1968 110.115 -127.878 -179.9362 0.0068 0.0206 179.9637 179.9366 -0.0065 -0.0024 -179.9455 -179.9939 0.7458 0.0106 -179.2496 179.989 0.7701 -0.0156 -179.2345 179.9913 -0.1215 -0.0079 179.8794 -179.9962 -0.2007 0.0029 179.7984 0.0011 -179.8875 179.2885 -0.6001 0.0088 -179.7891 179.2569 -0.541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 246 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= 13203 NPrTT= 66913 LenC2= 10624 LenP2D= 33390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.97D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00114 0.00192 0.00322 0.00655 0.00932 0.01014 0.01475 0.01594 0.01673 0.01714 0.01908 0.01958 0.02029 0.02133 0.02146 0.02155 0.02163 0.02165 0.02174 0.02180 0.02188 0.02208 0.02263 0.02281 0.02369 0.02570 0.06966 0.07092 0.07159 0.07194 0.07234 0.07246 0.07293 0.07439 0.07505 0.07604 0.08301 0.14374 0.15757 0.15778 0.15870 0.15966 0.15970 0.15998 0.16001 0.16005 0.16005 0.16011 0.16020 0.16036 0.16065 0.16101 0.16108 0.16187 0.16248 0.16442 0.16504 0.17262 0.21989 0.22203 0.23144 0.23664 0.24292 0.24552 0.24884 0.24979 0.25042 0.25205 0.25928 0.27517 0.29456 0.32304 0.32852 0.33011 0.33343 0.33670 0.34014 0.34053 0.34122 0.34141 0.34155 0.34156 0.34162 0.34195 0.34233 0.34250 0.34285 0.34306 0.34397 0.34811 0.34980 0.35103 0.35184 0.35270 0.35357 0.35688 0.36930 0.38429 0.38938 0.39771 0.41431 0.42650 0.43123 0.43569 0.44289 0.45360 0.46390 0.46616 0.46678 0.46877 0.47523 0.48620 0.52147 0.55131 0.57020 0.84453 RFO step: Lambda=-5.35481601D-08. 1 2 3 0.00199422 0.00000277 0.00000000 0.00000226 0.00000027 0.00000027 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 A70 A71 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 2.63676 2.77669 2.77732 2.48590 2.70404 2.68319 2.71112 2.69847 2.87084 2.65994 2.87212 2.67147 2.87617 2.68533 2.06833 2.67677 2.07070 2.07974 2.09296 2.09364 2.09281 2.09294 2.08394 2.08452 2.09144 2.09129 2.71003 2.71810 2.68660 2.69684 2.64916 2.06578 2.64227 2.06699 2.07013 2.06861 2.09521 2.08064 2.09490 2.08077 2.09498 2.09486 2.09510 2.09963 2.08843 1.99618 2.00537 2.08645 2.07712 2.11961 2.09780 2.09852 2.08687 2.08063 2.12576 2.07679 2.10192 2.11353 2.06773 2.11892 2.10739 2.05687 2.18753 2.01501 2.08064 1.96330 1.94167 1.94118 1.87884 1.87815 1.85580 1.94967 1.94991 1.93669 1.86087 1.88171 1.88127 1.93036 1.95323 1.95335 1.87675 1.87721 1.86912 2.11567 2.11210 2.05542 2.02571 2.19164 2.06584 2.10432 2.10202 2.07685 2.11446 2.09463 2.07409 2.11881 2.05767 2.10670 2.10752 2.06462 2.11104 1.94979 1.91080 1.94874 1.88434 1.88419 1.88367 1.90938 1.95086 1.95052 1.88322 1.88305 1.88436 -0.00153 3.13979 -3.13620 0.00512 -1.05921 3.13761 1.05276 2.07550 -0.01086 -2.09572 3.13919 1.05449 -1.05972 0.00450 -2.08021 2.08877 -3.14149 -0.00032 3.14126 3.13970 -0.00187 -0.00040 3.14079 -3.14003 0.00116 0.00023 -3.14095 3.13981 -0.00137 -3.12055 -1.01099 1.05433 0.02305 2.13260 -2.08527 0.00007 -3.14151 -3.14113 0.00048 -1.03441 1.04846 -3.13477 2.10678 -2.09353 0.00642 0.00027 -3.14104 3.14147 0.00016 3.13622 -1.05484 1.04341 -0.00497 2.08716 -2.09777 -3.14118 0.00043 0.00039 -3.14118 3.14100 -0.00060 -0.00087 3.14071 -3.14139 0.00077 0.00047 -3.14056 -3.14156 -0.00017 -0.00023 3.14116 -3.14129 -0.00008 0.00029 3.14149 3.14153 0.00025 -0.00004 -3.14132 -0.00051 3.14148 3.14053 -0.00066 0.00002 3.14129 -3.14137 -0.00010 0.00008 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00015 -0.00012 -0.00008 -0.00006 -0.00020 0.00000 0.00019 -0.00014 0.00010 -0.00007 0.00000 0.00001 0.00001 0.00009 0.00000 0.00004 0.00002 -0.00006 0.00007 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00008 0.00004 -0.00001 0.00006 -0.00015 0.00000 0.00016 0.00001 0.00008 0.00000 -0.00012 0.00011 -0.00002 0.00004 -0.00003 0.00001 -0.00015 0.00014 0.00001 -0.00002 0.00001 0.00004 0.00007 -0.00011 0.00001 0.00003 -0.00005 0.00012 -0.00031 -0.00012 0.00028 0.00018 -0.00014 0.00008 0.00000 -0.00001 -0.00002 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0.00000 0.00086 0.00083 -0.00099 -0.00102 0.00047 0.00063 0.00049 0.00231 0.00246 0.00233 -0.00027 -0.00014 -0.00013 -0.00211 -0.00199 -0.00197 -0.00009 0.00018 0.00007 0.00034 0.00030 -0.00011 -0.00013 0.00001 -0.00001 0.00013 0.00021 0.00000 0.00009 -0.00017 -0.00032 -0.00011 -0.00004 -0.00019 0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00043 0.00043 0.00040 0.00041 0.00040 0.00038 0.00001 -0.00004 -0.00007 -0.00012 -0.00034 -0.00034 -0.00030 -0.00025 -0.00026 -0.00022 0.00007 0.00018 0.00002 0.00013 -0.00007 -0.00016 -0.00002 -0.00012 -0.00017 -0.00025 -0.00014 -0.00022 0.00016 0.00017 0.00013 0.00014 0.00000 0.00005 0.00004 0.00009 0.00000 -0.00001 -0.00005 -0.00006 0.00006 0.00000 0.00013 0.00008 -0.00003 -0.00003 -0.00004 -0.00004 0.00018 -0.00013 -0.00012 -0.00007 -0.00018 0.00000 0.00013 -0.00011 0.00006 -0.00005 0.00000 0.00001 0.00003 0.00008 0.00001 0.00005 0.00001 0.00000 0.00005 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00012 0.00005 -0.00003 0.00009 -0.00007 -0.00005 0.00014 0.00004 0.00008 0.00002 -0.00007 0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00011 0.00011 0.00002 0.00000 -0.00001 0.00004 0.00004 -0.00008 0.00000 0.00005 -0.00005 0.00003 -0.00027 -0.00005 0.00020 0.00014 -0.00003 0.00007 -0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00000 -0.00008 0.00002 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00007 0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00003 -0.00005 0.00008 -0.00022 0.00002 0.00027 -0.00018 -0.00004 0.00015 0.00000 -0.00015 0.00020 -0.00006 0.00002 -0.00001 0.00131 0.00120 -0.00256 -0.00267 0.00160 0.00195 0.00158 0.00544 0.00580 0.00543 -0.00002 0.00015 0.00013 -0.00388 -0.00370 -0.00373 0.00017 0.00143 0.00110 0.00097 0.00100 0.00002 -0.00001 -0.00023 -0.00026 -0.00012 -0.00019 0.00014 0.00007 -0.00315 -0.00307 -0.00332 -0.00341 -0.00332 -0.00358 0.00002 -0.00001 0.00005 0.00002 -0.00057 -0.00054 -0.00054 -0.00060 -0.00057 -0.00057 0.00018 0.00020 0.00024 0.00026 0.00095 0.00097 0.00094 0.00088 0.00091 0.00087 -0.00030 0.00004 -0.00027 0.00007 0.00017 -0.00014 0.00015 -0.00016 -0.00046 -0.00063 -0.00035 -0.00052 0.00046 0.00035 0.00035 0.00024 0.00012 0.00025 0.00009 0.00022 -0.00013 -0.00016 -0.00009 -0.00012 0.00013 0.00000 0.00030 0.00017 -0.00013 -0.00010 -0.00003 0.00001 2.63693 2.77656 2.77719 2.48583 2.70386 2.68319 2.71126 2.69836 2.87090 2.65990 2.87211 2.67148 2.87620 2.68541 2.06834 2.67682 2.07071 2.07974 2.09301 2.09359 2.09282 2.09295 2.08396 2.08453 2.09143 2.09130 2.71000 2.71809 2.68657 2.69688 2.64919 2.06578 2.64228 2.06700 2.07013 2.06862 2.09516 2.08068 2.09501 2.08083 2.09494 2.09495 2.09503 2.09958 2.08857 1.99622 2.00545 2.08647 2.07705 2.11967 2.09779 2.09853 2.08687 2.08063 2.12565 2.07691 2.10194 2.11353 2.06772 2.11896 2.10744 2.05679 2.18754 2.01506 2.08059 1.96333 1.94140 1.94112 1.87904 1.87829 1.85576 1.94974 1.94989 1.93666 1.86086 1.88167 1.88129 1.93037 1.95315 1.95337 1.87680 1.87721 1.86913 2.11566 2.11208 2.05545 2.02564 2.19166 2.06588 2.10432 2.10204 2.07682 2.11445 2.09460 2.07414 2.11878 2.05771 2.10669 2.10750 2.06457 2.11112 1.94957 1.91082 1.94901 1.88416 1.88414 1.88382 1.90938 1.95071 1.95072 1.88316 1.88307 1.88435 -0.00022 3.14099 -3.13876 0.00245 -1.05761 3.13957 1.05434 2.08094 -0.00506 -2.09029 3.13917 1.05464 -1.05959 0.00062 -2.08391 2.08505 -3.14132 0.00111 -3.14083 3.14067 -0.00087 -0.00038 3.14078 -3.14026 0.00090 0.00011 -3.14114 3.13995 -0.00130 -3.12370 -1.01406 1.05101 0.01964 2.12928 -2.08884 0.00008 -3.14152 -3.14108 0.00050 -1.03498 1.04792 -3.13531 2.10619 -2.09410 0.00585 0.00045 -3.14084 -3.14147 0.00042 3.13716 -1.05387 1.04435 -0.00409 2.08806 -2.09690 -3.14148 0.00047 0.00012 -3.14111 3.14117 -0.00074 -0.00072 3.14055 3.14134 0.00014 0.00012 -3.14108 -3.14110 0.00018 0.00012 3.14140 -3.14116 0.00017 0.00038 -3.14147 3.14140 0.00009 -0.00013 -3.14144 -0.00038 3.14148 3.14084 -0.00049 -0.00011 3.14119 -3.14140 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000011 0.007779 0.001994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.285505e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 13 19 20 3 9 14 5 6 10 7 11 8 12 9 21 9 22 23 24 25 26 27 28 29 30 31 15 16 17 18 17 32 18 33 34 35 36 37 38 39 40 41 1.3953 1.4694 1.4697 1.3155 1.4309 1.4199 1.4347 1.428 1.5192 1.4076 1.5199 1.4137 1.522 1.421 1.0945 1.4165 1.0958 1.1006 1.1075 1.1079 1.1075 1.1075 1.1028 1.1031 1.1067 1.1067 1.4341 1.4384 1.4217 1.4271 1.4019 1.0932 1.3982 1.0938 1.0955 1.0947 1.1087 1.101 1.1086 1.1011 1.1086 1.1086 -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 A70 A71 13 13 19 3 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 2 2 7 4 4 4 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 1 15 3 3 17 13 13 17 13 13 18 14 14 15 14 14 16 1 1 1 36 36 37 1 1 1 39 39 40 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 19 20 20 9 14 6 10 10 7 11 11 8 12 12 9 21 21 9 22 22 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 16 16 17 18 18 17 32 32 18 33 33 15 34 34 16 35 35 36 37 38 37 38 38 39 40 41 40 41 41 120.0404 120.3001 119.6584 114.3727 114.8992 119.5448 119.0104 121.4447 120.1951 120.2361 119.5687 119.2112 121.7972 118.9916 120.4314 121.0962 118.4724 121.4052 120.7448 117.8499 125.3364 115.4514 119.2122 112.4886 111.2498 111.2212 107.6494 107.6101 106.3292 111.7079 111.7214 110.9639 106.6201 107.8143 107.7887 110.6016 111.9116 111.9188 107.5296 107.5564 107.0928 121.2187 121.0143 117.767 116.0644 125.5715 118.3641 120.5684 120.4369 118.9947 121.1494 120.0137 118.8369 121.3989 117.896 120.7051 120.7521 118.2941 120.9538 111.7146 109.4805 111.6546 107.965 107.9559 107.9261 109.3993 111.776 111.7566 107.9007 107.8907 107.9658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 9 3 3 2 2 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 7 7 7 4 4 12 12 4 4 4 8 8 8 5 5 21 21 6 6 22 22 1 1 16 16 1 1 15 15 3 3 18 18 3 3 17 17 13 13 32 32 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 3 9 9 14 14 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 14 7 8 17 18 7 11 7 11 8 12 8 12 23 24 25 23 24 25 9 21 9 21 26 27 28 26 27 28 9 22 9 22 29 30 31 29 30 31 2 8 2 8 2 7 2 7 17 32 17 32 18 33 18 33 15 34 15 34 16 35 16 35 14 34 14 34 14 35 14 -0.0879 179.8964 -179.691 0.2933 -60.6884 179.7719 60.3187 118.9173 -0.6224 -120.0757 179.8624 60.4177 -60.7175 0.2578 -119.187 119.6779 -179.9942 -0.0182 -180.0192 179.8916 -0.1071 -0.023 179.9541 -179.9106 0.0665 0.0134 -179.9632 179.8981 -0.0785 -178.7941 -57.9256 60.4085 1.3205 122.1891 -119.4769 0.0038 -179.9951 -179.9734 0.0277 -59.2674 60.0723 -179.6093 120.7099 -119.9505 0.3679 0.0155 -179.9681 -180.0072 0.0092 179.6919 -60.4381 59.7832 -0.2847 119.5853 -120.1934 -179.9763 0.0247 0.0226 -179.9764 179.9663 -0.0346 -0.0497 179.9494 180.0119 0.0439 0.027 -179.941 -179.9981 -0.0099 -0.0133 179.975 -179.9824 -0.0047 0.0164 -180.006 179.9964 0.0142 -0.0023 -179.9844 -0.0292 179.9937 179.9393 -0.0378 0.0012 179.9828 -179.9872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.20199999999988 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3.315810 4.183209 4.509190 4.871999 1.107548 2.862826 3.802741 11.155684 8.296620 10.523533 10.453259 9.142008 9.067263 13.371054 13.317521 4.948237 5.435868 1.782416 0.000000 12.548220 6.282382 6.902712 2.180330 2.864330 3.300312 4.193856 4.497330 4.870886 1.107904 2.897621 3.775154 11.157580 8.299708 10.529835 10.451130 9.149519 9.065061 13.375498 13.314505 4.964513 5.418735 1.782255 1.773163 0.000000 11.448985 5.749700 5.901395 2.885181 2.186687 4.232047 3.275656 4.866717 4.503325 2.893571 1.107469 5.355739 10.077210 7.284636 9.198286 9.658954 7.807991 8.348819 12.056671 12.426118 3.528963 5.944930 3.956200 2.977625 2.437291 0.000000 11.440296 5.744989 5.894336 2.890775 2.186906 4.236319 3.271450 4.867531 4.500519 2.905641 1.107535 5.362439 10.068746 7.276967 9.189445 9.651340 7.799350 8.341723 12.047778 12.418783 3.521598 5.945941 3.958202 2.415155 3.033935 1.776168 0.000000 10.225551 5.036982 4.863785 3.478864 2.173797 4.646885 2.616252 4.846097 4.035642 4.029744 1.102771 6.028122 8.879164 6.181242 7.880167 8.628178 6.503922 7.394088 10.721282 11.303634 2.369797 5.914289 5.118867 3.927074 3.957554 1.786017 1.785779 0.000000 10.788856 4.836075 6.102179 3.483475 4.644719 2.171355 4.848934 2.603338 4.019217 4.110249 6.015466 1.103081 9.526521 7.080123 9.527710 8.342172 8.416778 7.060570 12.003651 11.057354 5.915299 2.344723 3.629603 4.870548 4.839859 6.289854 6.296918 6.818220 0.000000 11.853763 5.625641 6.757039 2.918889 4.266735 2.190564 4.899470 3.271461 4.509271 3.012148 5.377146 1.106741 10.538027 7.910968 10.359158 9.465547 9.141357 8.126269 12.977837 12.255820 5.976960 3.508508 2.347379 3.532586 3.927896 5.651301 5.371389 6.321508 1.782438 0.000000 11.860134 5.630255 6.760796 2.914730 4.263723 2.190593 4.899322 3.275046 4.511969 3.002480 5.372007 1.106661 10.544055 7.915870 10.363561 9.472748 9.145094 8.133174 12.982953 12.262481 5.976801 3.514288 2.352142 3.939417 3.486654 5.359064 5.653171 6.315381 1.782678 1.780323 0.000000 2.722642 5.711770 4.566056 9.505029 8.465176 9.339966 7.100785 8.104643 6.874793 10.940873 9.016852 10.634573 2.199992 3.442290 1.093165 3.460071 2.155443 3.923642 2.527239 4.186732 6.349327 8.191486 11.681605 11.210259 11.219048 9.709421 9.700343 8.301332 10.520601 11.282021 11.285543 0.000000 2.715833 4.863228 4.677160 9.089839 8.645456 8.286282 7.307770 6.872885 6.282072 10.600369 9.798861 9.099475 2.199819 3.438635 3.457247 1.093802 3.911598 2.150987 4.179561 2.522187 7.173680 6.360412 10.969653 11.100654 11.095412 10.483191 10.476001 9.540937 8.549712 9.792859 9.801125 4.378195 0.000000 4.636893 3.883444 2.576483 7.177910 6.047199 7.201280 4.726717 6.111635 4.757294 8.562563 6.528767 8.603198 3.460788 2.162999 2.175689 3.913102 1.095467 3.430678 4.924175 5.933183 3.892949 6.445074 9.368078 8.797522 8.809262 7.233498 7.224567 5.815482 8.668862 9.219245 9.221485 2.491169 5.006677 0.000000 4.637712 2.508700 2.778522 6.632477 6.300765 5.797383 5.036456 4.384010 3.874302 8.134606 7.565672 6.648170 3.467902 2.171609 3.925123 2.174360 3.431816 1.094664 5.935354 4.921320 5.122256 3.913065 8.481628 8.664952 8.658767 8.236346 8.230297 7.465918 6.175017 7.355694 7.363739 5.017970 2.488900 4.322135 0.000000 2.143320 7.486847 6.498722 11.489587 10.535798 11.184702 9.153193 9.876948 8.764993 12.955309 11.163808 12.376508 2.819273 5.210617 2.867429 4.178862 4.197432 5.179123 1.108736 3.280227 8.475540 9.795548 13.634819 13.318318 13.204270 11.784247 11.910045 10.476596 12.130711 13.100517 12.982282 2.327731 4.670542 4.709644 6.197276 0.000000 2.109577 8.418393 7.562247 12.580383 11.719138 12.144394 10.315339 10.782356 9.777297 14.076668 12.452145 13.240066 3.386801 6.180573 3.959640 4.576097 5.360178 5.828303 1.101027 2.574943 9.719449 10.566437 14.687961 14.423222 14.427255 13.144857 13.135308 11.819894 12.885662 13.914521 13.920666 3.614888 4.728037 6.025178 6.745907 1.787345 0.000000 2.142454 7.483103 6.493430 11.484989 10.530175 11.181367 9.147606 9.874009 8.760837 12.950823 11.157192 12.374211 2.815793 5.205641 2.860501 4.177045 4.190708 5.176135 1.108572 3.286513 8.468931 9.793899 13.628158 13.195215 13.320947 11.911530 11.768388 10.470429 12.130157 12.975320 13.101910 2.319062 4.670694 4.701981 6.195137 1.793338 1.786770 0.000000 2.108894 8.154598 7.595063 12.429432 11.782367 11.765687 10.384927 10.357070 9.580768 13.948484 12.735765 12.670333 3.388345 6.179740 4.574173 3.962902 5.824209 5.360257 2.573562 1.101098 9.994205 9.933353 14.417485 14.381732 14.379155 13.429565 13.422096 12.266173 12.154481 13.354338 13.360818 4.733606 3.610403 6.744252 6.022408 3.342442 2.130921 3.350890 0.000000 2.144273 6.951792 6.564213 11.194358 10.657294 10.445280 9.288872 9.037791 8.372082 12.706586 11.711887 11.275062 2.822862 5.207604 4.178321 2.870025 5.172180 4.193913 3.282416 1.108614 9.019085 8.547433 13.114234 13.235953 13.110358 12.335801 12.457530 11.342472 10.717236 12.026586 11.900003 4.676700 2.323339 6.192211 4.703254 3.753750 3.348477 4.166287 1.786574 0.000000 2.143987 6.954861 6.567597 11.197822 10.661042 10.448439 9.292590 9.040891 8.375432 12.710396 11.715981 11.277989 2.824537 5.210644 4.182187 2.869863 5.176232 4.195090 3.285150 1.108553 9.022988 8.550295 13.114859 13.120979 13.236654 12.467823 12.332651 11.347800 10.720785 11.895640 12.035903 4.681446 2.319707 6.196976 4.703566 4.164570 3.347120 3.765510 1.786411 1.793337 0.000000 1.1003962 0.1049951 0.0961418 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= 228 228 228 228 228 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 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 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= 13203 NPrTT= 66913 LenC2= 10436 LenP2D= 32746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -823.071847938914 -823.129113972361 -0.057266033447 -822.114254554059 1.014859418302 -823.373303092849 -1.259048538790 -823.432812655986 -0.059509563137 -823.449045228130 -0.016232572144 -823.450851058003 -0.001805829873 -823.451699769898 -0.000848711894 -823.451795428690 -0.000095658792 -823.451810704883 -0.000015276193 -823.451819959502 -0.000009254619 -823.451827749689 -0.000007790187 -823.451755254270 0.000072495418 -823.451755502520 -0.000000248249 -823.451755690378 -0.000000187858 -823.451756027391 -0.000000337014 -823.451756039085 -0.000000011694 -823.451756041153 -0.000000002068 -823.451756041304 -0.000000000151 -823.451756041321 -0.000000000017 -823.451756041312 0.000000000010 -823.451756041 21 8.207148711113e+02 -4.723015037307e+03 1.674451191777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 4160749568 MDV= 3728268951 LenX= 3728268951 LenY= 3728209946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.57853212e-01 -4.63383990e-03 -4.05043102e-02 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 7 7 7 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 1 1 1 1 1 -0.004062135 -0.000073852 0.000362369 -0.011573645 -0.002013771 -0.036997063 0.013699026 0.001986160 0.037095096 -0.013587539 0.000260352 0.006342939 0.005598804 0.011890731 -0.003152202 0.005593022 -0.012245517 -0.001655178 0.007164867 0.005339812 -0.003597084 0.006992470 -0.005565294 -0.003015589 -0.030358107 -0.000156577 -0.004654843 -0.007389695 0.000294481 0.006362955 0.000622403 0.008118631 -0.002799036 0.000681908 -0.008384884 -0.002109092 0.038094185 -0.000215892 -0.005143431 0.017900140 0.000192726 0.007119091 -0.008888727 0.017338676 0.003933558 -0.010197963 -0.017182396 -0.000488510 0.003632693 0.011362300 0.001938322 0.003245511 -0.011108710 0.000518790 0.000690223 0.002757217 -0.002881552 0.001352685 -0.002561825 0.002473957 0.002741551 0.004564338 -0.000807250 0.002782397 -0.004682336 -0.000308937 -0.001550293 -0.007203576 -0.000088040 -0.001533065 0.007176508 -0.000905086 -0.007864756 -0.000269024 -0.005521006 -0.007683176 0.001267687 -0.000869301 -0.006488728 0.003303668 0.005293830 0.004047815 0.003547890 -0.000388984 0.004023154 -0.003529608 -0.000006555 -0.006502414 -0.002656524 0.005701666 -0.007730057 -0.001390163 -0.000716562 0.004914002 0.002976981 -0.001254295 0.005022467 -0.003147284 -0.000634678 -0.004553309 0.004163859 0.000142305 -0.004546328 -0.004060826 0.001082826 0.002446395 0.012295434 -0.003582776 0.004394890 -0.003566067 -0.000639166 -0.003704892 0.003512673 0.005354754 0.004458359 0.003459469 -0.000577879 -0.005064127 -0.003339784 -0.003956468 0.003179992 -0.012455683 0.003028107 0.038094185 0.008683201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.508596051137 -823.508624369770 -0.000028318633 -823.508770721695 -0.000146351926 -823.508771021125 -0.000000299429 -823.508770864379 0.000000156746 -823.508771139599 -0.000000275220 -823.508771167130 -0.000000027530 -823.508771167742 -0.000000000612 -823.508771168028 -0.000000000286 -823.508771168029 -0.000000000001 -823.508771168055 -0.000000000026 -823.508771168 11 8.192694722890e+02 -4.661075972341e+03 1.644622238886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 4160749568 MDV= 3728268951 LenX= 3728268951 LenY= 3728209946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.033683 -14.011922 -14.007981 -9.949957 -9.937552 -9.937466 -9.913185 -9.912012 -9.902748 -9.902402 -9.901864 -9.900043 -9.899018 -9.897980 -9.896714 -9.885565 -9.885313 -9.883811 -9.882773 -9.882362 -0.911605 -0.875926 -0.777682 -0.763672 -0.718573 -0.697741 -0.682844 -0.678381 -0.660444 -0.645162 -0.628234 -0.604084 -0.593869 -0.563218 -0.544169 -0.517160 -0.504981 -0.486390 -0.474090 -0.446303 -0.436902 -0.422535 -0.421536 -0.399692 -0.397314 -0.384611 -0.382414 -0.374651 -0.372609 -0.364064 -0.358826 -0.358587 -0.354312 -0.347075 -0.346323 -0.343569 -0.342648 -0.340029 -0.336222 -0.319275 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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 N N N 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 H H H H H -0.180614 -0.085214 -0.088290 0.132370 0.410524 0.410139 -0.671944 -0.672326 0.395224 -0.850877 -0.846942 -0.847381 0.479110 0.369587 -0.353933 -0.354596 -0.429097 -0.429625 -0.665824 -0.666601 0.244487 0.244613 0.241358 0.241004 0.243996 0.231387 0.234983 0.234786 0.234770 0.235106 0.231413 0.240301 0.240848 0.235665 0.235362 0.221002 0.225864 0.240758 0.226179 0.242169 0.220255 0.00000 -9.93747 -9.91319 -9.91201 -9.90275 -9.90240 -9.90186 -9.90004 -9.89902 -9.89798 -9.89671 -9.88556 -9.88531 -9.88381 -9.88277 -9.88236 -0.91161 -0.87593 -0.77768 -0.76367 -0.71857 -0.69774 -0.68284 -0.67838 -0.66044 -0.64516 -0.62823 -0.60408 -0.59387 -0.56322 -0.54417 -0.51716 -0.50498 -0.48639 -0.47409 -0.44630 -0.43690 -0.42254 -0.42154 -0.39969 -0.39731 -0.38461 -0.38241 -0.37465 -0.37261 -0.36406 -0.35883 -0.35859 -0.35431 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.15908 0.83121 0.80870 0.70481 0.94502 0.93208 1.21541 0.07922 0.03985 0.43451 1.15993 0.83000 0.89840 0.85289 0.93919 1.08691 0.81921 0.09342 0.16604 0.28834 1.15993 0.83000 0.89956 0.84399 0.94667 1.09583 0.80467 0.08461 0.16213 0.28413 1.17440 0.81385 0.75064 0.46774 0.88995 0.91337 0.76912 -0.05693 -0.08557 0.21485 1.17441 0.81390 0.75495 0.39633 0.92028 0.89459 0.76180 -0.17211 -0.18911 0.21742 1.17440 0.81395 0.75397 0.40048 0.91359 0.89705 0.76629 -0.11066 -0.19361 0.22114 1.17434 0.81397 0.74926 0.57450 0.92620 0.93536 0.76331 0.12088 0.25606 0.23845 1.17438 0.81394 0.75234 0.57126 0.92182 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0.21634 0.51127 0.21182 0.51374 0.23713 0.51416 0.23650 0.50812 0.26381 0.50784 0.26308 0.50852 0.26994 0.50848 0.26953 0.51217 0.25084 0.51256 0.25287 0.50883 0.26277 0.50887 0.26273 0.51802 0.24395 0.51791 0.24605 0.51279 0.24364 0.50994 0.21920 0.51041 0.25152 0.51336 0.26862 0.51048 0.25119 0.51331 0.26870 0.51052 0.25093 0.51056 0.25087 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 N N N 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 H H H H H -0.149892 -0.134332 -0.111517 0.148579 0.427550 0.363394 -0.552314 -0.601057 0.186397 -0.837032 -0.819785 -0.842168 0.413073 0.155306 -0.334678 -0.318215 -0.367766 -0.316082 -0.645439 -0.646457 0.276908 0.249126 0.249346 0.228065 0.229079 0.221536 0.221991 0.236990 0.234569 0.228401 0.228400 0.238035 0.236038 0.243570 0.270861 0.238065 0.218018 0.238335 0.217985 0.238545 0.238570 0.00000 1.44925503e+00 -1.84377396e-02 -3.26131832e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6836 -0.0469 -0.0829 3.6849 -61.2286 -108.7808 -125.5089 -0.5834 -1.2468 0.5724 37.2776 -10.2747 -27.0028 -0.5834 -1.2468 0.5724 217.3572 -1.8709 2.7416 12.3559 -1.9113 -4.3362 -5.6935 0.2992 0.4464 0.6181 -10456.5149 -1383.2503 -172.9754 -151.2959 57.0709 -132.6444 -16.3404 116.7815 -19.1652 -2234.9220 -2305.2130 -277.8601 2.7805 34.9825 -62.3816 0 -823.5087712 2.59E-9 1.822E-5 27.7149467,-7.639022,-20.0759246,-0.4337614,-0.9269358,0.4255966 C01 [X(C17H21N3)] 1.449255 -0.0184377 -0.0326132 @ 0.000104214 -0.000012995 -0.000067584 0.000000714 0.000051143 -0.000019719 -0.000007603 -0.000024036 -0.000026074 -0.000008529 -0.000028920 0.000001259 0.000013854 0.000017681 -0.000001247 -0.000007980 0.000010844 0.000000965 0.000003004 0.000012025 -0.000002333 -0.000007722 0.000000336 0.000004900 0.000032906 -0.000025979 0.000033516 -0.000007901 0.000005104 -0.000009726 -0.000007409 -0.000007093 -0.000008431 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0.000011666 0.000024528 0.000001427 -0.000000388 -0.000015591 0.000002230 -0.000005159 0.000006965 -0.000007925 0.000009039 246.20199999999988 AuxInfo=1/0/N:11,12,10,19,20,17,18,15,16,7,8,5,6,4,14,9,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:41NN2N2C3C3C3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s4;s5;s6;s1;s3;s13;s13;s14s15;s14s16;s1;s1;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000036844 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:11,12,10,19,20,17,18,15,16,7,8,5,6,4,14,9,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:41NN2N2C3C3C3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s4;s5;s6;s1;s3;s13;s13;s14s15;s14s16;s1;s1;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13080.inp" -scrdir="/scratch/" chk=000036844-Freq.chk nprocshared=8 mem=31GB #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 000036844 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 14 14 14 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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| 0.000105 0.000026 0.040621 0.008725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.722033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.6755323170 242 564 242 72 72 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 0 246.20199999999988 AuxInfo=1/0/N:11,12,10,19,20,17,18,15,16,7,8,5,6,4,14,9,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:41NN2N2C3C3C3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s4;s5;s6;s1;s3;s13;s13;s14s15;s14s16;s1;s1;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.416575 0.000000 5.683363 1.315479 0.000000 10.644654 4.275925 5.026629 0.000000 9.883028 3.799989 4.201110 1.434664 0.000000 10.122899 3.728986 4.774249 1.427971 2.473411 0.000000 8.476079 2.533554 2.795931 2.463910 1.407582 2.846856 0.000000 8.742128 2.407497 3.578569 2.451115 2.825365 1.413680 2.447537 0.000000 7.809969 1.430917 2.309023 2.848933 2.454954 2.468164 1.421016 1.416486 0.000000 12.155577 5.795096 6.515271 1.519183 2.545618 2.571072 3.842993 3.856330 4.367784 0.000000 10.748428 5.063817 5.175229 2.562081 1.519858 3.868342 2.530342 4.345198 3.842803 2.936808 0.000000 11.171268 4.931538 6.100117 2.577976 3.884376 1.522004 4.368405 2.529959 3.847337 3.022457 5.140009 0.000000 1.395312 5.044754 4.288364 9.255205 8.488606 8.764301 7.081955 7.396580 6.426202 10.764301 9.372174 9.855295 0.000000 4.267276 2.306371 1.419881 6.401760 5.620552 6.016982 4.215801 4.713838 3.603296 7.903904 6.567684 7.235326 2.871971 0.000000 2.465310 4.766226 3.717103 8.732281 7.791071 8.455858 6.396040 7.173171 6.010514 10.203408 8.492664 9.697069 1.434085 2.462346 0.000000 2.466565 4.199866 3.789784 8.475535 7.896787 7.809951 6.521097 6.405638 5.629708 9.994621 8.961484 8.771315 1.438356 2.456075 2.459151 0.000000 3.741619 3.585255 2.410632 7.376432 6.398484 7.184715 5.009501 5.961256 4.719371 8.832446 7.093974 8.490553 2.463069 1.421686 1.401875 2.817895 0.000000 3.744533 2.804093 2.531837 7.078684 6.532744 6.422937 5.174779 5.024345 4.234806 8.597611 7.652246 7.427748 2.470736 1.427108 2.830652 1.398229 2.446544 0.000000 1.469360 7.435765 6.523274 11.549143 10.655156 11.164482 9.254750 9.821973 8.768100 13.037091 11.362516 12.306108 2.481659 5.164806 2.874545 3.810773 4.276410 4.952269 0.000000 1.469692 7.077066 6.569108 11.352986 10.738394 10.670400 9.347529 9.260635 8.505946 12.872145 11.731763 11.569239 2.485185 5.164232 3.810740 2.878164 4.947947 4.276286 2.540903 0.000000 7.998656 2.778004 2.497492 3.464150 2.184178 3.941129 1.094515 3.431009 2.167995 4.728255 2.749913 5.462374 6.624207 3.846531 5.761223 6.276884 4.359589 5.025319 8.635360 9.002000 0.000000 8.479157 2.563766 3.870083 3.452653 3.920733 2.187010 3.428506 1.095768 2.158084 4.753563 5.440452 2.739376 7.195685 4.749218 7.187883 6.053534 6.109232 4.738299 9.668379 8.832354 4.316147 0.000000 12.710764 6.295597 7.168075 2.190470 3.479548 2.692745 4.651854 4.100386 4.910751 1.100551 4.031532 2.536845 11.332583 8.510995 10.884294 10.455049 9.543817 9.059639 13.674317 13.327031 5.622816 4.813679 0.000000 12.546731 6.284331 6.898057 2.180418 2.847734 3.315811 4.183208 4.509190 4.871999 1.107549 2.862825 3.802741 11.155685 8.296619 10.523534 10.453259 9.142008 9.067263 13.371054 13.317521 4.948236 5.435868 1.782416 0.000000 12.548221 6.282382 6.902712 2.180330 2.864330 3.300312 4.193856 4.497330 4.870887 1.107904 2.897621 3.775154 11.157581 8.299708 10.529836 10.451130 9.149520 9.065061 13.375498 13.314505 4.964513 5.418736 1.782255 1.773163 0.000000 11.448986 5.749700 5.901395 2.885181 2.186687 4.232047 3.275656 4.866717 4.503325 2.893570 1.107468 5.355738 10.077211 7.284635 9.198287 9.658954 7.807991 8.348819 12.056670 12.426118 3.528963 5.944929 3.956199 2.977625 2.437291 0.000000 11.440297 5.744989 5.894337 2.890775 2.186906 4.236319 3.271450 4.867531 4.500520 2.905640 1.107536 5.362438 10.068747 7.276967 9.189445 9.651340 7.799350 8.341723 12.047778 12.418783 3.521598 5.945941 3.958201 2.415154 3.033934 1.776169 0.000000 10.225551 5.036982 4.863786 3.478864 2.173797 4.646885 2.616253 4.846097 4.035642 4.029744 1.102772 6.028122 8.879165 6.181242 7.880168 8.628177 6.503922 7.394088 10.721281 11.303634 2.369797 5.914289 5.118867 3.927074 3.957554 1.786017 1.785779 0.000000 10.788856 4.836075 6.102178 3.483475 4.644718 2.171355 4.848934 2.603338 4.019217 4.110249 6.015466 1.103082 9.526521 7.080122 9.527710 8.342172 8.416778 7.060569 12.003650 11.057354 5.915298 2.344723 3.629603 4.870549 4.839859 6.289853 6.296918 6.818220 0.000000 11.853763 5.625640 6.757038 2.918889 4.266734 2.190564 4.899469 3.271460 4.509271 3.012148 5.377145 1.106741 10.538027 7.910967 10.359158 9.465547 9.141356 8.126269 12.977836 12.255819 5.976959 3.508508 2.347379 3.532586 3.927896 5.651300 5.371388 6.321508 1.782439 0.000000 11.860134 5.630255 6.760796 2.914730 4.263723 2.190594 4.899322 3.275046 4.511968 3.002481 5.372007 1.106661 10.544056 7.915869 10.363561 9.472748 9.145094 8.133174 12.982952 12.262481 5.976800 3.514288 2.352142 3.939418 3.486655 5.359064 5.653171 6.315381 1.782678 1.780324 0.000000 2.722642 5.711770 4.566056 9.505029 8.465176 9.339966 7.100785 8.104643 6.874793 10.940873 9.016852 10.634573 2.199992 3.442291 1.093165 3.460071 2.155443 3.923642 2.527239 4.186732 6.349327 8.191486 11.681605 11.210259 11.219048 9.709421 9.700343 8.301333 10.520600 11.282021 11.285543 0.000000 2.715834 4.863228 4.677159 9.089839 8.645456 8.286281 7.307770 6.872885 6.282071 10.600368 9.798861 9.099475 2.199819 3.438635 3.457247 1.093803 3.911598 2.150987 4.179561 2.522187 7.173680 6.360411 10.969653 11.100654 11.095412 10.483191 10.476001 9.540937 8.549711 9.792858 9.801125 4.378195 0.000000 4.636893 3.883444 2.576483 7.177911 6.047199 7.201280 4.726717 6.111635 4.757294 8.562563 6.528767 8.603198 3.460789 2.163000 2.175690 3.913102 1.095468 3.430678 4.924175 5.933184 3.892950 6.445074 9.368078 8.797521 8.809262 7.233498 7.224567 5.815482 8.668862 9.219244 9.221485 2.491169 5.006677 0.000000 4.637713 2.508700 2.778521 6.632478 6.300765 5.797382 5.036456 4.384010 3.874302 8.134605 7.565672 6.648169 3.467902 2.171609 3.925122 2.174360 3.431816 1.094664 5.935354 4.921320 5.122256 3.913065 8.481628 8.664951 8.658768 8.236346 8.230297 7.465918 6.175017 7.355694 7.363739 5.017970 2.488900 4.322135 0.000000 2.143320 7.486847 6.498722 11.489588 10.535798 11.184702 9.153193 9.876948 8.764993 12.955309 11.163808 12.376508 2.819273 5.210618 2.867429 4.178862 4.197432 5.179123 1.108736 3.280227 8.475540 9.795548 13.634819 13.318318 13.204271 11.784247 11.910045 10.476596 12.130711 13.100517 12.982282 2.327731 4.670542 4.709644 6.197276 0.000000 2.109577 8.418393 7.562247 12.580384 11.719139 12.144394 10.315339 10.782356 9.777297 14.076668 12.452145 13.240067 3.386801 6.180574 3.959640 4.576097 5.360178 5.828304 1.101028 2.574944 9.719449 10.566437 14.687961 14.423223 14.427256 13.144858 13.135308 11.819894 12.885662 13.914522 13.920666 3.614888 4.728038 6.025178 6.745907 1.787345 0.000000 2.142454 7.483103 6.493430 11.484989 10.530175 11.181367 9.147606 9.874009 8.760837 12.950822 11.157191 12.374211 2.815793 5.205641 2.860501 4.177045 4.190708 5.176135 1.108572 3.286514 8.468931 9.793898 13.628157 13.195215 13.320947 11.911530 11.768388 10.470429 12.130157 12.975319 13.101910 2.319062 4.670695 4.701981 6.195137 1.793338 1.786771 0.000000 2.108893 8.154598 7.595062 12.429432 11.782367 11.765686 10.384926 10.357070 9.580768 13.948484 12.735765 12.670333 3.388345 6.179741 4.574172 3.962902 5.824209 5.360257 2.573562 1.101098 9.994205 9.933353 14.417484 14.381732 14.379156 13.429565 13.422096 12.266173 12.154480 13.354338 13.360818 4.733605 3.610404 6.744252 6.022407 3.342442 2.130921 3.350890 0.000000 2.144274 6.951792 6.564213 11.194359 10.657294 10.445280 9.288872 9.037792 8.372082 12.706586 11.711887 11.275062 2.822862 5.207604 4.178321 2.870025 5.172180 4.193913 3.282416 1.108614 9.019085 8.547432 13.114234 13.235953 13.110358 12.335801 12.457530 11.342472 10.717236 12.026586 11.900003 4.676700 2.323340 6.192211 4.703254 3.753751 3.348478 4.166288 1.786574 0.000000 2.143987 6.954861 6.567597 11.197822 10.661042 10.448438 9.292590 9.040891 8.375432 12.710396 11.715981 11.277989 2.824536 5.210644 4.182187 2.869863 5.176232 4.195090 3.285149 1.108553 9.022988 8.550295 13.114859 13.120979 13.236654 12.467822 12.332650 11.347799 10.720785 11.895640 12.035903 4.681445 2.319708 6.196975 4.703566 4.164570 3.347120 3.765510 1.786412 1.793338 0.000000 C17H21N3 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 0 246.20199999999988 AuxInfo=1/0/N:11,12,10,19,20,17,18,15,16,7,8,5,6,4,14,9,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:41NN2N2C3C3C3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s4;s5;s6;s1;s3;s13;s13;s14s15;s14s16;s1;s1;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1003964 0.1049951 0.0961418 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= 13203 NPrTT= 66913 LenC2= 10436 LenP2D= 32746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -823.171542268597 -823.293597808729 -0.122055540132 -823.442069476936 -0.148471668207 -823.449534149667 -0.007464672731 -823.501688915799 -0.052154766132 -823.507355793089 -0.005666877290 -823.508219263541 -0.000863470453 -823.508522606133 -0.000303342592 -823.508565868430 -0.000043262296 -823.508568367693 -0.000002499263 -823.508767392019 -0.000199024326 -823.508767813778 -0.000000421760 -823.508767649463 0.000000164316 -823.508767879828 -0.000000230365 -823.508767918614 -0.000000038786 -823.508767919645 -0.000000001031 -823.508767919866 -0.000000000221 -823.508767919909 -0.000000000043 -823.508767919885 0.000000000025 -823.508767920 19 8.192695173868e+02 -4.661076095772e+03 1.644622278148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655354. IVT= 198116 IEndB= 198116 NGot= 4160749568 MDV= 3728268547 LenX= 3728268547 LenY= 3728209542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469424. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.95D+03 5.09D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 8.44D+02 5.96D+00. 123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.64D+00 1.74D-01. 123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.19D-03 4.00D-03. 77 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.01D-07 3.57D-05. 9 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.58D-11 3.22D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.81D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-13 Solved reduced A of dimension 580 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 562.018 -3.342 206.931 0.034 0.032 104.137 1126.489 -35.196 410.180 0.208 0.090 165.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2097.100S Thu May 4 20:29:13 2017 -14.03368 -14.01192 -14.00798 -9.94996 -9.93755 -9.93746 -9.91319 -9.91201 -9.90275 -9.90240 -9.90186 -9.90004 -9.89902 -9.89798 -9.89671 -9.88556 -9.88531 -9.88381 -9.88277 -9.88236 -0.91161 -0.87592 -0.77768 -0.76367 -0.71857 -0.69774 -0.68284 -0.67838 -0.66044 -0.64516 -0.62823 -0.60408 -0.59387 -0.56322 -0.54417 -0.51716 -0.50498 -0.48639 -0.47409 -0.44630 -0.43690 -0.42253 -0.42154 -0.39969 -0.39731 -0.38461 -0.38241 -0.37465 -0.37261 -0.36406 -0.35883 -0.35859 -0.35431 -0.34707 -0.34632 -0.34357 -0.34265 -0.34003 -0.33622 -0.31927 -0.31912 -0.30035 -0.29479 -0.28510 -0.28091 -0.27684 -0.24636 -0.22201 -0.20211 -0.19972 -0.16122 -0.15515 -0.08915 -0.02980 -0.01650 -0.00651 0.02004 0.06305 0.07671 0.08682 0.08890 0.09970 0.10715 0.11210 0.11359 0.12416 0.12923 0.12966 0.13424 0.13499 0.13987 0.14784 0.14917 0.15381 0.16030 0.16251 0.17006 0.17656 0.17771 0.17778 0.18027 0.18393 0.19856 0.19987 0.20919 0.20937 0.21968 0.22163 0.22824 0.23781 0.24438 0.24574 0.25763 0.26367 0.28053 0.28461 0.29123 0.29684 0.30379 0.30411 0.31079 0.31849 0.31906 0.31950 0.32466 0.33093 0.33367 0.34837 0.34969 0.35176 0.35969 0.36584 0.37093 0.37482 0.37962 0.38099 0.39529 0.39796 0.40025 0.40399 0.40550 0.41464 0.42099 0.42603 0.42626 0.43570 0.44066 0.44346 0.44440 0.45191 0.46462 0.47050 0.47602 0.48308 0.49031 0.50109 0.50683 0.52398 0.52873 0.56159 0.57463 0.58192 0.61311 0.62653 0.62815 0.63278 0.64254 0.66124 0.66845 0.67280 0.67397 0.67628 0.69375 0.70644 0.72508 0.76211 0.76853 0.80749 0.83506 0.85216 0.87123 0.88792 0.90397 0.91660 0.93666 0.94994 0.97088 0.98615 0.99290 1.00466 1.00718 1.01714 1.02537 1.04809 1.05142 1.06433 1.08268 1.08644 1.09283 1.10126 1.11378 1.11688 1.12212 1.12831 1.14241 1.15712 1.17967 1.18062 1.18838 1.20957 1.24154 1.28929 1.29760 1.31980 1.34725 1.35643 1.39521 1.45980 1.47149 1.49876 1.55854 1.60575 22.29226 22.31667 22.51852 22.56237 22.57274 22.58252 22.58835 22.60508 22.63553 22.64162 22.65217 22.66541 22.71325 22.73170 22.73718 22.78637 22.83125 31.50778 31.55033 31.62338 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 N N N 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 H H H H H -0.149863 -0.134309 -0.111510 0.148504 0.427615 0.363360 -0.552290 -0.601000 0.186334 -0.837001 -0.819782 -0.842168 0.413074 0.155287 -0.334708 -0.318227 -0.367737 -0.316073 -0.645379 -0.646538 0.276892 0.249114 0.249347 0.228064 0.229083 0.221532 0.221986 0.236980 0.234565 0.228411 0.228407 0.238048 0.236049 0.243563 0.270848 0.238054 0.218006 0.238315 0.217998 0.238566 0.238581 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 N N N C C C C C C C C C C C C C C C C C -0.149863 -0.134309 -0.111510 0.148504 0.427615 0.363360 -0.275398 -0.351886 0.186334 -0.130506 -0.139283 -0.150785 0.413074 0.155287 -0.096660 -0.082178 -0.124174 -0.045225 0.048995 0.048608 0.00000 -1.44871193e+00 -5.53951914e-02 5.47235248e-03 5.62017519e+02 -3.34217457e+00 2.06931291e+02 3.39630034e-02 3.21433834e-02 1.04136568e+02 -7.4046 -0.0009 0.0003 0.0005 7.4444 7.9182 20.5045 31.5605 49.7280 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 20.4260 31.5303 49.7188 67.1145 71.7631 75.9556 117.9598 129.1819 146.2824 160.0765 167.4401 186.7778 197.5018 202.8555 224.9410 246.7424 258.9055 266.8036 300.7942 335.9218 354.5874 386.3932 399.1308 417.8460 434.0264 472.7760 485.4507 521.4107 526.4353 529.7152 534.2609 563.7950 613.9647 631.8758 642.0281 717.0552 729.2856 746.0651 765.6973 806.3421 831.3215 870.5498 900.5071 915.1899 919.1273 941.1873 960.4120 967.8134 981.5837 989.1674 999.7395 1018.2979 1023.2253 1044.7123 1055.4466 1055.8043 1077.7059 1105.6840 1111.0605 1112.2456 1124.4800 1158.0219 1168.7975 1200.0497 1230.2889 1240.4867 1258.6568 1299.9766 1310.2784 1338.7347 1362.0784 1375.2823 1381.7624 1391.8969 1397.0696 1405.0821 1424.6683 1430.5722 1436.7994 1454.4471 1457.8611 1462.0892 1464.6334 1472.9522 1473.2648 1476.7350 1480.8871 1489.7434 1491.7431 1494.2289 1502.1148 1519.9010 1554.2528 1583.3769 1608.4984 1625.4259 2945.9269 2953.1106 2966.1116 2969.1146 2972.6824 3013.6458 3016.5464 3032.8959 3038.3539 3047.8971 3083.2390 3085.5285 3099.5698 3106.3895 3109.5619 3139.9803 3144.2918 3148.0768 3153.5148 3167.9807 3173.5434 3.4505 4.1007 4.3971 1.2715 2.2442 2.4087 2.5412 1.9729 4.7062 1.9619 1.2426 1.1420 4.1837 1.1455 2.4062 3.1304 2.8932 3.6333 2.6515 2.6146 4.2812 3.9658 4.7350 4.3023 3.4269 3.8719 3.6872 2.9471 2.4063 5.1477 4.1723 3.7353 3.4658 6.7836 4.8864 4.2945 2.5677 3.5666 5.1921 1.2600 1.7620 6.2510 1.3588 2.6840 1.4877 3.0621 1.3613 2.6146 1.3348 2.8175 1.3727 1.4098 1.9054 1.5338 1.7036 1.5028 2.0138 1.2373 1.3261 2.0149 1.4359 1.4466 1.7166 3.0971 1.4628 1.9701 2.9949 3.1416 1.9213 7.0745 3.1205 5.2608 5.0870 1.2741 1.2934 1.2146 3.0687 1.2398 1.8425 2.6075 1.3232 1.0472 1.0401 1.0939 1.3370 1.0458 1.1905 1.0485 1.1628 1.1222 1.3905 1.8322 6.5203 6.9785 6.3352 6.2388 1.0366 1.0391 1.0380 1.0406 1.0377 1.0995 1.1027 1.0963 1.0968 1.0975 1.0981 1.0978 1.0965 1.0946 1.0945 1.0915 1.0881 1.0865 1.0911 1.0954 1.0950 0.0008 0.0024 0.0064 0.0034 0.0068 0.0082 0.0208 0.0194 0.0593 0.0296 0.0205 0.0235 0.0962 0.0278 0.0717 0.1123 0.1143 0.1524 0.1413 0.1738 0.3172 0.3488 0.4444 0.4426 0.3804 0.5099 0.5120 0.4721 0.3929 0.8510 0.7017 0.6996 0.7697 1.5958 1.1867 1.3010 0.8046 1.1697 1.7935 0.4827 0.7175 2.7912 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