Gaussian 09 GINC-KIMIK2159 CBGUSER 000005522 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.1967999999998 0 1 AuxInfo=1/0/N:19,20,22,18,15,16,21,12,10,14,13,8,11,7,9,17,3,6,5,4,2,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1/rA:46OO1NNN2N2C3C3C3CC3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s4s5s8;s3;s7;s10;s5s11;s6s8;s12;s4;s1s2s11;s13;s15;s16;s1;s21;s10;s10;s3;s12;s12;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25094.inp" -scrdir="/scratch/" chk=000005522.chk nprocshared=12 mem=21GB #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 000005522 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 10 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 21 17 7 10 25 6 9 16 9 13 14 8 11 9 14 12 23 24 13 17 15 26 27 18 28 19 29 30 20 31 32 33 34 35 36 37 38 39 40 41 22 42 43 44 45 46 1.3662 1.4317 1.2352 1.3861 1.4431 1.0144 1.3453 1.3637 1.444 1.3443 1.3553 1.3371 1.4113 1.4058 1.3862 1.409 1.5263 1.0963 1.095 1.3909 1.4597 1.5309 1.0973 1.0969 1.4973 1.0788 1.5208 1.0963 1.0959 1.519 1.0953 1.0958 1.0958 1.0946 1.0947 1.0944 1.0947 1.0948 1.0952 1.0943 1.0951 1.5139 1.0956 1.0957 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 7 7 10 6 6 9 9 4 3 3 8 7 7 9 4 4 5 3 3 3 12 12 23 7 7 13 10 10 10 15 15 26 5 5 11 6 6 8 12 12 12 19 19 29 4 4 4 20 20 31 1 1 2 13 13 13 33 33 34 15 15 15 36 36 37 16 16 16 39 39 40 1 1 1 22 22 42 21 21 21 44 44 45 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 10 25 25 9 16 16 13 14 8 11 11 9 14 14 5 8 8 12 23 24 23 24 24 13 17 17 15 26 27 26 27 27 11 18 18 8 28 28 19 29 30 29 30 30 20 31 32 31 32 32 2 11 11 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 43 42 43 43 44 45 46 45 46 46 116.658 123.7411 117.1293 118.0523 113.6575 119.5155 126.8271 112.4257 103.4487 122.2558 121.9436 115.8006 118.6531 137.2517 104.0952 126.5416 105.9934 127.4651 110.7725 111.1039 109.8047 108.0455 107.8442 109.1869 119.6499 119.764 120.586 112.6697 109.6623 108.679 109.2989 109.4244 106.941 126.0056 114.4638 119.5306 112.8053 116.9564 130.2376 111.4104 109.805 110.4895 109.0868 108.7292 107.2128 112.2385 108.1207 107.8936 110.4957 110.4975 107.4245 124.3938 111.3645 124.2417 110.8923 110.7293 110.7296 107.426 107.4338 109.5152 110.2488 111.021 110.9767 108.0773 108.0848 108.3265 111.1133 110.3152 111.1476 108.2123 107.7439 108.1915 109.0088 109.3604 109.3771 109.8179 109.8406 109.4203 110.961 110.5977 110.5654 108.8676 108.8573 106.8791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 21 21 17 17 17 10 10 25 25 7 7 7 25 25 25 9 16 6 6 16 16 6 6 6 9 9 9 13 13 9 9 4 4 3 3 11 11 3 3 8 8 7 7 14 14 7 7 9 9 3 3 3 23 23 23 24 24 24 7 7 17 17 7 7 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 12 12 12 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 1 42 42 42 43 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 17 17 21 21 21 7 7 7 7 10 10 10 10 10 10 6 6 9 9 9 9 16 16 16 16 16 16 9 9 13 13 14 14 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 2 11 22 42 43 8 11 8 11 12 23 24 12 23 24 14 14 5 8 5 8 20 31 32 20 31 32 4 8 11 18 8 28 9 14 9 14 13 17 13 17 4 5 4 5 6 28 6 28 15 26 27 15 26 27 15 26 27 5 18 5 18 1 2 1 2 19 29 30 19 29 30 19 29 30 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 44 45 46 44 45 46 44 45 46 -0.0101 -179.9398 -179.9955 -59.9207 59.8921 -19.9924 159.9906 147.8827 -32.1343 -162.5565 -42.4558 78.4353 29.6724 149.7732 -89.3357 -0.0147 179.9811 179.9969 0.009 0.0015 -179.9864 90.0105 -147.861 -31.9644 -89.9943 32.1341 148.0307 -179.9998 -0.0145 0.0128 -179.9743 0.0148 -179.7029 -179.9929 -0.0162 0.0231 179.9999 179.9914 -0.0444 -0.0246 179.9397 179.9842 -0.0035 0.0005 -179.9872 -179.9889 -0.3185 -0.0099 179.6605 61.9177 -60.06 -176.639 -59.9929 178.0294 61.4504 -177.8975 60.1248 -56.4541 0.0067 179.9931 -179.9573 0.0292 -90.0742 89.9961 89.8897 -90.04 177.3069 56.341 -61.715 -60.5104 178.5238 60.4677 56.2881 -64.6778 177.2662 -0.5603 -119.7167 118.6061 179.4518 60.2953 -61.3818 -179.9714 -60.2303 60.3066 -58.5865 61.1546 -178.3085 58.0266 177.7677 -61.6954 -59.7939 -179.8074 60.183 179.4385 59.425 -60.5847 60.6856 -59.3279 -179.3375 -179.9812 -59.0558 59.128 60.2268 -178.8478 -60.664 -60.1552 60.7703 178.9541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14159 LenP2D= 43778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.13D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00243 0.00344 0.00409 0.00494 0.00517 0.00577 0.00708 0.01065 0.01175 0.01276 0.01595 0.01750 0.01853 0.01930 0.02070 0.02089 0.02110 0.02142 0.02220 0.02325 0.02466 0.03412 0.03601 0.04095 0.04403 0.04541 0.04804 0.04865 0.04977 0.05320 0.05405 0.05539 0.05562 0.05596 0.05613 0.05655 0.05680 0.05780 0.05825 0.06592 0.07151 0.07565 0.08285 0.08573 0.09077 0.09636 0.10951 0.12155 0.12394 0.12666 0.12730 0.13551 0.15122 0.15845 0.15990 0.15995 0.15996 0.15998 0.16001 0.16005 0.16014 0.16014 0.16020 0.16092 0.16154 0.16194 0.21229 0.21734 0.21948 0.22011 0.22048 0.22333 0.23129 0.24326 0.24539 0.24990 0.24995 0.25063 0.25214 0.25477 0.28815 0.29381 0.29784 0.30292 0.30609 0.30756 0.31212 0.32625 0.33557 0.33857 0.33917 0.34038 0.34079 0.34100 0.34119 0.34146 0.34175 0.34181 0.34191 0.34214 0.34221 0.34228 0.34233 0.34247 0.34272 0.34297 0.34306 0.34330 0.34374 0.34612 0.35199 0.35832 0.36450 0.38825 0.39191 0.39450 0.41847 0.43137 0.44144 0.44617 0.46776 0.48655 0.50055 0.51253 0.51961 0.53512 0.55773 0.57371 0.63623 0.82323 1.32986 RFO step: Lambda=-1.45499464D-07. 1 2 3 0.00191594 0.00000189 0.00000000 0.00000128 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.63395 2.82501 2.42448 2.57824 2.77665 1.96661 2.64688 2.61348 2.77451 2.57598 2.56865 2.57077 2.71682 2.77665 2.70036 2.72298 2.91402 2.09762 2.09676 2.75579 2.77995 2.92471 2.09606 2.09351 2.86637 2.05340 2.91701 2.09553 2.09286 2.91244 2.08488 2.08740 2.07991 2.08446 2.08473 2.08820 2.09116 2.09054 2.08484 2.08818 2.08615 2.88318 2.08786 2.08766 2.08888 2.08536 2.08536 2.01992 2.20236 1.99018 2.09064 1.94742 2.10691 2.22855 2.02095 1.83790 2.13458 2.11481 2.03380 2.04450 2.41561 1.82307 2.18306 1.86816 2.23195 1.92877 1.91949 1.91803 1.91030 1.91356 1.87284 2.08883 2.04216 2.15219 1.99234 1.90827 1.88333 1.91338 1.90343 1.85815 2.14635 1.96900 2.16783 1.94822 2.05987 2.27508 1.95927 1.90261 1.92125 1.91495 1.90703 1.85587 1.95998 1.84998 1.88623 1.93934 1.92704 1.89838 2.07188 2.03228 2.17903 1.87564 1.95178 1.95102 1.91718 1.91653 1.85203 1.94260 1.94010 1.93673 1.88155 1.88028 1.87988 1.92688 1.91846 1.93539 1.89493 1.89613 1.89114 1.85981 1.89261 1.89331 1.96541 1.96577 1.88458 1.91370 1.93782 1.93789 1.89052 1.89046 1.89216 -0.00065 3.14115 3.13185 -1.03143 1.01114 -0.00732 3.13460 3.13670 -0.00456 -3.11606 -1.00505 1.05298 0.02297 2.13399 -2.09117 -0.00396 -3.12086 3.14037 0.00383 -0.02806 3.11859 1.19987 -2.96260 -0.92992 -1.91270 0.20802 2.24069 -3.13464 0.00083 -0.00104 3.14150 0.00254 -3.13502 -3.14066 -0.00461 0.00062 3.13666 3.14042 -0.00453 -0.00086 3.13737 3.13571 -0.00065 -0.00208 -3.13844 -3.13682 0.00011 -0.00032 3.13660 1.13778 -1.01240 -3.02662 -0.97869 -3.12887 1.14009 -3.02862 1.10439 -0.90983 0.00112 -3.14153 -3.13689 0.00365 3.13622 -0.00515 -0.00887 3.13295 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0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00014 0.00016 0.00016 -0.00006 -0.00011 0.00000 0.00008 -0.00008 -0.00002 -0.00011 0.00014 -0.00018 0.00022 -0.00005 0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00002 -0.00005 0.00001 0.00008 -0.00001 -0.00004 0.00001 -0.00003 -0.00007 -0.00002 0.00000 0.00005 0.00007 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00008 -0.00005 -0.00010 -0.00016 -0.00013 -0.00071 -0.00033 -0.00017 0.00022 -0.00022 -0.00027 -0.00026 -0.00079 -0.00084 -0.00083 -0.00007 -0.00050 -0.00001 0.00001 0.00045 0.00047 -0.00281 -0.00271 -0.00283 -0.00330 -0.00320 -0.00332 -0.00001 -0.00003 0.00001 -0.00024 0.00011 -0.00005 0.00060 0.00034 0.00024 -0.00002 -0.00062 -0.00025 -0.00026 0.00011 -0.00013 -0.00011 0.00005 0.00007 0.00014 0.00032 -0.00010 0.00008 0.00009 0.00014 0.00015 0.00010 0.00015 0.00015 0.00009 0.00015 0.00015 0.00013 0.00041 -0.00026 0.00002 0.00009 -0.00006 0.00047 0.00032 -0.00017 -0.00014 -0.00020 -0.00023 -0.00020 -0.00026 -0.00022 -0.00019 -0.00025 0.00001 0.00031 0.00036 -0.00025 0.00006 0.00010 -0.00032 -0.00030 -0.00030 -0.00032 -0.00030 -0.00031 -0.00029 -0.00027 -0.00028 0.00014 0.00018 0.00010 0.00022 0.00025 0.00018 0.00029 0.00032 0.00025 0.00017 0.00020 0.00018 0.00028 0.00031 0.00028 0.00016 0.00018 0.00016 -0.00014 -0.00018 0.00021 -0.00007 0.00005 0.00006 0.00016 -0.00005 0.00003 0.00005 -0.00004 0.00000 0.00004 0.00006 0.00000 -0.00003 -0.00003 -0.00005 0.00006 0.00012 -0.00012 -0.00003 0.00002 0.00003 -0.00001 0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00013 -0.00012 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00007 0.00008 0.00001 -0.00007 0.00008 0.00007 -0.00007 -0.00005 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00008 0.00005 0.00010 -0.00010 0.00000 -0.00008 0.00001 0.00006 0.00022 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0.00090 0.00128 0.00112 0.00152 0.00135 -0.00099 -0.00099 -0.00109 -0.00093 -0.00094 -0.00103 -0.00102 -0.00103 -0.00112 0.00010 0.00060 0.00057 -0.00045 0.00006 0.00002 -0.00011 -0.00008 -0.00008 -0.00006 -0.00003 -0.00003 -0.00008 -0.00005 -0.00005 0.00014 0.00016 0.00012 0.00025 0.00027 0.00022 0.00020 0.00022 0.00017 0.00052 0.00046 0.00049 0.00045 0.00039 0.00042 0.00051 0.00046 0.00049 2.63382 2.82483 2.42469 2.57817 2.77670 1.96668 2.64703 2.61343 2.77454 2.57603 2.56861 2.57077 2.71685 2.77672 2.70036 2.72295 2.91399 2.09758 2.09681 2.75591 2.77983 2.92468 2.09608 2.09354 2.86636 2.05342 2.91705 2.09553 2.09287 2.91243 2.08488 2.08742 2.07993 2.08459 2.08461 2.08821 2.09116 2.09055 2.08485 2.08818 2.08617 2.88318 2.08787 2.08768 2.08888 2.08538 2.08538 2.01989 2.20236 1.99010 2.09072 1.94743 2.10684 2.22863 2.02102 1.83783 2.13453 2.11480 2.03385 2.04450 2.41560 1.82308 2.18310 1.86817 2.23190 1.92880 1.91941 1.91808 1.91040 1.91346 1.87284 2.08875 2.04218 2.15225 1.99256 1.90822 1.88325 1.91333 1.90342 1.85810 2.14635 1.96902 2.16782 1.94826 2.05987 2.27504 1.95919 1.90269 1.92131 1.91495 1.90697 1.85588 1.95995 1.84986 1.88632 1.93944 1.92699 1.89839 2.07173 2.03245 2.17900 1.87560 1.95155 1.95130 1.91690 1.91680 1.85202 1.94261 1.94011 1.93673 1.88157 1.88026 1.87988 1.92684 1.91846 1.93541 1.89493 1.89612 1.89116 1.85983 1.89265 1.89331 1.96542 1.96574 1.88454 1.91366 1.93780 1.93797 1.89051 1.89046 1.89215 -0.00058 3.14107 3.13197 -1.03127 1.01128 -0.00915 3.13331 3.13645 -0.00428 -3.11501 -1.00389 1.05412 0.02237 2.13348 -2.09170 -0.00394 -3.12180 3.13993 0.00367 -0.02745 3.11948 1.19810 -2.96435 -0.93167 -1.91560 0.20514 2.23781 -3.13463 0.00050 -0.00105 3.14095 0.00266 -3.13520 -3.13973 -0.00426 0.00104 3.13651 3.13920 -0.00553 -0.00158 3.13687 3.13553 -0.00054 -0.00187 -3.13794 -3.13650 0.00077 -0.00053 3.13674 1.13737 -1.01287 -3.02696 -0.97910 -3.12934 1.13975 -3.02902 1.10393 -0.91016 0.00166 -3.14039 -3.13659 0.00455 3.13750 -0.00403 -0.00736 3.13430 3.11037 0.98496 -1.04449 -1.02535 3.13243 1.10298 1.00270 -1.12271 3.13103 0.00051 -2.10431 2.10504 -3.14068 1.03769 -1.03614 -3.13379 -1.03606 1.05560 -1.01539 1.08234 -3.10918 1.01292 3.11065 -1.08088 -1.02316 -3.11317 1.07927 -3.09184 1.10133 -0.98941 1.08330 -1.00670 -3.09745 3.13969 -1.05516 1.05130 1.06672 -3.12813 -1.02167 -1.06954 1.01880 3.12526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000019 0.007217 0.001916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.115887e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 10 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 21 17 7 10 25 6 9 16 9 13 14 8 11 9 14 12 23 24 13 17 15 26 27 18 28 19 29 30 20 31 32 33 34 35 36 37 38 39 40 41 22 42 43 44 45 46 1.3938 1.4949 1.283 1.3643 1.4693 1.0407 1.4007 1.383 1.4682 1.3632 1.3593 1.3604 1.4377 1.4693 1.429 1.4409 1.542 1.11 1.1096 1.4583 1.4711 1.5477 1.1092 1.1078 1.5168 1.0866 1.5436 1.1089 1.1075 1.5412 1.1033 1.1046 1.1006 1.103 1.1032 1.105 1.1066 1.1063 1.1033 1.105 1.1039 1.5257 1.1048 1.1047 1.1054 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 7 7 10 6 6 9 9 4 3 3 8 7 7 9 4 4 5 3 3 3 12 12 23 7 7 13 10 10 10 15 15 26 5 5 11 6 6 8 12 12 12 19 19 29 4 4 4 20 20 31 1 1 2 13 13 13 33 33 34 15 15 15 36 36 37 16 16 16 39 39 40 1 1 1 22 22 42 21 21 21 44 44 45 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 10 25 25 9 16 16 13 14 8 11 11 9 14 14 5 8 8 12 23 24 23 24 24 13 17 17 15 26 27 26 27 27 11 18 18 8 28 28 19 29 30 29 30 30 20 31 32 31 32 32 2 11 11 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 43 42 43 43 44 45 46 45 46 46 115.7329 126.186 114.0288 119.785 111.5789 120.7169 127.6866 115.792 105.3037 122.3022 121.1699 116.5279 117.141 138.404 104.4545 125.0804 107.0377 127.8811 110.5102 109.9788 109.8951 109.4522 109.6391 107.3061 119.681 117.0073 123.3114 114.1529 109.3358 107.9067 109.6284 109.0582 106.4644 122.9769 112.8154 124.2077 111.6247 118.0221 130.3527 112.2579 109.0114 110.0798 109.7186 109.2647 106.3336 112.2985 105.9959 108.0732 111.116 110.4111 108.7689 118.7098 116.4412 124.8491 107.4663 111.8287 111.7853 109.8463 109.8093 106.1133 111.303 111.1595 110.9666 107.8049 107.7323 107.7091 110.4021 109.9195 110.8897 108.5716 108.6404 108.3542 106.5594 108.4385 108.4786 112.6094 112.6302 107.9786 109.647 111.0288 111.0331 108.3187 108.3152 108.413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 21 21 17 17 17 10 10 25 25 7 7 7 25 25 25 9 16 6 6 16 16 6 6 6 9 9 9 13 13 9 9 4 4 3 3 11 11 3 3 8 8 7 7 14 14 7 7 9 9 3 3 3 23 23 23 24 24 24 7 7 17 17 7 7 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 12 12 12 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 1 42 42 42 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 17 17 21 21 21 7 7 7 7 10 10 10 10 10 10 6 6 9 9 9 9 16 16 16 16 16 16 9 9 13 13 14 14 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 2 11 22 42 43 8 11 8 11 12 23 24 12 23 24 14 14 5 8 5 8 20 31 32 20 31 32 4 8 11 18 8 28 9 14 9 14 13 17 13 17 4 5 4 5 6 28 6 28 15 26 27 15 26 27 15 26 27 5 18 5 18 1 2 1 2 19 29 30 19 29 30 19 29 30 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 44 45 46 44 45 46 44 45 -0.0371 179.9749 179.4421 -59.0968 57.934 -0.4197 179.5992 179.7196 -0.2615 -178.5374 -57.5849 60.3315 1.3161 122.2685 -119.8151 -0.227 -178.8119 179.9299 0.2192 -1.6075 178.6818 68.7473 -169.7444 -53.2806 -109.5897 11.9185 128.3823 -179.6018 0.0477 -0.0595 179.9947 0.1455 -179.6235 -179.9467 -0.2643 0.0353 179.7176 179.933 -0.2597 -0.0491 179.7581 179.6628 -0.0372 -0.1194 -179.8194 -179.7265 0.006 -0.0184 179.7141 65.1901 -58.0061 -173.4124 -56.075 -179.2712 65.3225 -173.5269 63.2769 -52.1294 0.0641 -179.9962 -179.7304 0.2093 179.6921 -0.2951 -0.5083 179.5045 178.2678 56.491 -59.7824 -58.6946 179.5285 63.2551 57.509 -64.2678 179.4587 0.0234 -120.6026 120.5775 -179.9217 59.4523 -59.3676 -179.5463 -59.3569 60.4859 -58.1739 62.0155 -178.1417 58.0408 178.2303 -61.9269 -58.6313 -178.381 61.8306 -177.1637 63.0865 -56.7018 62.0574 -57.6923 -177.4806 179.8613 -60.4826 60.2069 61.0928 -179.2511 -58.5616 -61.3094 58.3467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:19,20,22,18,15,16,21,12,10,14,13,8,11,7,9,17,3,6,5,4,2,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1/rA:46OO1NNN2N2C3C3C3CC3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s4s5s8;s3;s7;s10;s5s11;s6s8;s12;s4;s1s2s11;s13;s15;s16;s1;s21;s10;s10;s3;s12;s12;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301958 0.000000 3.402994 3.437917 0.000000 6.123765 6.272210 4.643205 0.000000 4.413849 4.532254 4.271857 2.418673 0.000000 6.607258 6.754937 4.469673 1.345292 3.557814 0.000000 3.187914 3.266399 1.386131 3.527979 2.885732 3.685317 0.000000 4.403399 4.523122 2.449760 2.196115 2.448606 2.287672 1.411323 0.000000 4.814843 4.948481 3.692458 1.363721 1.344311 2.267571 2.406136 1.386181 0.000000 4.596246 4.846143 1.443093 4.962852 5.215550 4.404383 2.495193 2.970117 4.343834 0.000000 2.334634 2.384502 2.441201 4.033466 2.446930 4.589180 1.405767 2.386428 2.688302 3.761195 0.000000 5.017947 5.336209 2.444234 6.480905 6.582275 5.896015 3.753629 4.458632 5.815108 1.526259 4.806897 0.000000 3.185879 3.266809 3.698818 3.558303 1.355257 4.480404 2.417687 2.708801 2.243644 4.896010 1.390869 6.079587 0.000000 5.681886 5.812525 3.193069 2.105788 3.522721 1.337098 2.626312 1.408968 2.204081 3.078995 3.779905 4.583135 4.060688 0.000000 4.419812 5.266667 2.988077 7.102706 6.854727 6.700641 4.156876 5.059683 6.292578 2.544473 4.901007 1.530930 6.182531 5.428869 0.000000 7.196120 7.351020 6.055484 1.443996 3.030613 2.410188 4.871622 3.606975 2.511086 6.402040 5.150130 7.917191 4.362960 3.484858 8.498534 0.000000 1.366234 1.235239 2.865248 5.493047 3.758116 5.998271 2.478795 3.738149 4.146818 4.264446 1.459741 4.903714 2.476192 5.076697 4.717125 6.590647 0.000000 3.394016 3.428165 4.937038 4.811821 2.399828 5.870161 3.788075 4.205860 3.602697 6.228848 2.495838 7.276480 1.497267 5.547161 7.195896 5.332733 2.871987 0.000000 5.522567 6.304178 4.396959 8.606554 8.349471 8.146346 5.628916 6.560796 7.808319 3.888960 6.301350 2.521222 7.613290 6.868747 1.520836 10.007001 5.916883 8.536743 0.000000 7.551592 8.117480 6.769429 2.460265 3.694471 3.246450 5.600472 4.405480 3.348565 7.034610 5.808980 8.489302 4.970890 4.284043 8.877711 1.519038 7.200810 5.803138 10.370727 0.000000 1.431669 2.718809 4.435235 7.547509 5.771385 8.007145 4.485860 5.776128 6.229228 5.555050 3.662958 5.640183 4.486706 7.027907 4.818342 8.612951 2.381478 4.401041 5.589317 8.956521 0.000000 2.398653 4.207183 5.344414 8.288752 6.605164 8.723872 5.429503 6.612618 7.041022 6.243890 4.719002 6.189475 5.429946 7.781015 5.066153 9.308917 3.670860 5.308752 5.661219 9.425926 1.513916 0.000000 4.785188 5.444918 2.103278 4.635962 5.105377 4.025036 2.726806 2.881486 4.159589 1.096335 3.982544 2.137310 4.949615 2.807044 2.764213 6.026963 4.654115 6.314045 4.151676 6.455506 5.840516 6.325344 0.000000 5.464386 5.365180 2.086223 4.860028 5.457043 4.117282 2.931033 3.076551 4.442590 1.095001 4.281980 2.133715 5.307737 2.836822 3.469365 6.279685 4.923261 6.704083 4.651031 7.069564 6.451865 7.250976 1.786074 0.000000 3.238388 2.858026 1.014407 5.470545 4.818144 5.371115 2.057363 3.291620 4.428794 2.118585 2.671145 2.583911 4.028332 4.112198 3.019420 6.853172 2.603989 5.070106 4.234995 7.631564 4.020172 5.082054 2.964558 2.662856 0.000000 5.225425 5.121564 2.700285 6.998549 6.960892 6.455635 4.079994 4.915169 6.265386 2.158815 5.027890 1.097273 6.358143 5.125704 2.158269 8.442024 4.947070 7.483320 2.762241 9.155718 5.698254 6.417925 3.050055 2.461415 2.458358 0.000000 6.049157 6.420787 3.377709 6.920638 7.337247 6.152774 4.600556 5.071834 6.438334 2.145949 5.760521 1.096929 6.970284 4.907288 2.159620 8.333487 5.965763 8.232115 2.730556 8.858919 6.677829 7.121897 2.459057 2.422198 3.628068 1.763153 0.000000 6.170222 6.289425 3.254711 3.118960 4.562854 2.063795 3.145072 2.261088 3.266498 2.678259 4.466743 4.059738 4.969609 1.078752 5.087109 4.423056 5.613986 6.466804 6.424446 5.160732 7.433835 8.151855 2.418010 2.207522 4.153907 4.623155 4.183257 0.000000 4.547090 5.764775 3.321117 6.841800 6.715438 6.434402 4.252395 4.969248 6.121089 2.764100 5.013022 2.163993 6.163306 5.257370 1.096276 8.181456 5.008936 7.202390 2.145962 8.387104 5.080063 5.102852 2.531541 3.748577 3.627195 3.066312 2.522170 4.947844 0.000000 3.438443 4.319659 2.690171 6.985151 6.372769 6.782489 3.751564 4.874411 6.007117 2.816215 4.220908 2.172406 5.532093 5.518276 1.095919 8.357421 3.801045 6.400597 2.141105 8.766602 3.742479 4.098666 3.156053 3.806356 2.507579 2.502774 3.072624 5.372037 1.764629 0.000000 7.125158 7.094758 6.322653 2.066070 2.732684 3.241597 5.041266 3.946865 2.668616 6.881787 5.056246 8.391730 4.065692 4.131070 8.935644 1.095306 6.433199 4.808494 10.452993 2.161549 8.499622 9.277643 6.626559 6.786624 7.010738 8.825088 8.914838 5.135280 8.696313 8.671237 0.000000 8.106907 8.110703 6.620589 2.063554 3.982387 2.521313 5.543603 4.202967 3.310655 6.824022 5.973977 8.341535 5.284856 3.769845 9.072311 1.095804 7.423820 6.296239 10.555835 2.161947 9.524743 10.268157 6.478804 6.536707 7.422841 8.834933 8.660922 4.552532 8.783983 9.017609 1.766154 0.000000 4.431344 4.483754 5.817717 4.802851 2.458269 6.008139 4.564919 4.696974 3.796208 7.038064 3.407864 8.182425 2.147715 5.926185 8.149238 5.020604 3.956702 1.095770 9.527169 5.405518 5.427887 6.228754 7.039098 7.445105 6.039941 8.433952 9.092938 6.925389 8.083269 7.402543 4.350326 5.989973 0.000000 3.601127 2.978542 5.147220 5.471183 3.131228 6.472685 4.134963 4.712200 4.244803 6.529215 2.809093 7.492643 2.144819 6.068301 7.468429 6.029421 2.839632 1.094631 8.737600 6.674160 4.387401 5.497731 6.785953 6.944018 5.084202 7.540811 8.496868 6.933862 7.627688 6.608398 5.425292 6.908815 1.765600 0.000000 2.917822 3.553082 5.155134 5.463891 3.124479 6.467310 4.139922 4.711746 4.239800 6.422337 2.816442 7.330923 2.144904 6.066416 7.020620 6.018922 2.853997 1.094737 8.293320 6.274651 3.789723 4.481987 6.435056 7.049542 5.260751 7.596603 8.301117 6.934692 6.961476 6.171118 5.593307 7.039884 1.765774 1.788096 0.000000 5.507936 6.565230 5.037296 9.157598 8.721867 8.797834 6.150843 7.139131 8.299086 4.695650 6.648020 3.472295 7.914487 7.554883 2.159370 10.519106 6.131401 8.705347 1.094441 10.771911 5.385222 5.188247 4.834604 5.563070 4.861247 3.761305 3.738868 7.202475 2.473411 2.464186 10.939314 11.144985 9.699100 8.935393 8.327253 0.000000 6.471191 7.257570 4.991986 8.942892 8.955588 8.337400 6.233484 6.997345 8.284015 4.189816 7.059876 2.782427 8.341921 7.095863 2.169242 10.337421 6.828557 9.362549 1.094669 10.666364 6.632715 6.655918 4.332912 4.814767 4.962922 3.132768 2.538158 6.513754 2.501581 3.061504 10.876452 10.810570 10.315829 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2.974512 4.351813 1.110015 4.229366 2.179459 5.276874 2.816678 2.813676 6.267312 4.840897 6.715593 4.241460 6.745931 7.091318 8.491068 0.000000 6.211432 4.531553 2.121243 4.866488 5.378409 4.138857 2.863430 3.002946 4.381323 1.109556 4.241299 2.181530 5.295285 2.847932 3.537301 6.306066 4.844511 6.731837 4.742975 7.130254 7.088582 8.485897 1.787738 0.000000 3.714762 1.697340 1.040687 5.592420 4.799680 5.528205 2.025042 3.350413 4.470660 2.182011 2.567003 2.584008 4.015425 4.274465 2.882568 6.983645 2.359369 5.116489 4.130158 7.794486 4.349401 5.820230 2.916514 2.903332 0.000000 6.081133 3.875077 2.709125 7.066939 6.919429 6.541262 4.027866 4.901786 6.259728 2.177340 4.969583 1.109189 6.357285 5.195626 2.186087 8.527090 4.800725 7.545504 2.802898 9.344101 6.432236 7.942111 3.094388 2.532246 2.545393 0.000000 7.375346 5.229816 3.411077 7.076825 7.464951 6.254601 4.646297 5.119920 6.548761 2.157702 5.879442 1.107838 7.163239 4.958016 2.177699 8.526648 6.015833 8.506300 2.784034 9.143196 7.878483 9.390355 2.521579 2.436885 3.661547 1.775989 0.000000 6.979748 5.842658 3.341431 3.218276 4.654090 2.102469 3.222148 2.298834 3.338875 2.724203 4.602505 4.114482 5.132423 1.086614 5.081536 4.545111 5.717639 6.644628 6.459789 5.122408 8.156652 9.395314 2.305587 2.329784 4.375888 4.759266 4.215795 0.000000 6.738502 4.715094 3.436149 7.181644 7.220814 6.588660 4.538901 5.197193 6.497936 2.810899 5.515220 2.177882 6.782847 5.333597 1.108907 8.583700 5.492515 7.989653 2.183460 8.908883 7.156057 8.617811 2.574940 3.791317 3.471930 3.096217 2.529483 4.855367 0.000000 5.308321 3.162022 2.771066 7.204291 6.686160 6.892944 3.934847 5.014726 6.238729 2.852440 4.560878 2.190630 5.953952 5.586426 1.107495 8.616481 4.147400 6.983452 2.176549 9.144907 5.533377 7.021223 3.161401 3.880664 2.290037 2.547108 3.098266 5.363096 1.773973 0.000000 6.818809 7.449858 6.342015 2.065331 2.604498 3.358081 5.052422 3.987650 2.627478 6.967886 5.015332 8.489506 3.943429 4.246966 9.150496 1.103272 6.416603 4.580908 10.675824 2.194909 8.311480 8.802955 6.792897 6.778530 7.066690 8.832566 9.034396 5.279221 9.008352 8.838305 0.000000 8.048072 8.278674 6.692448 2.093333 3.872181 2.724530 5.584865 4.268600 3.283912 6.969035 5.960377 8.502731 5.193160 3.940580 9.362103 1.104604 7.416462 6.093342 10.856375 2.186979 9.530316 10.186718 6.738983 6.554782 7.566898 8.889941 8.844319 4.772852 9.179392 9.256711 1.794877 0.000000 3.779565 5.465194 5.901950 4.698386 2.382906 5.967405 4.653053 4.739566 3.745576 7.180133 3.493152 8.374405 2.124687 5.963303 8.665259 4.866323 4.183142 1.100639 10.041567 5.680789 5.102277 5.144302 7.351939 7.372246 6.048426 8.431589 9.287694 6.984784 8.805682 7.924402 3.987286 5.635630 0.000000 2.447164 4.340854 5.354078 5.528793 3.153863 6.596925 4.340424 4.891426 4.328677 6.752531 2.965240 7.730770 2.182128 6.263725 8.033144 6.038444 3.120629 1.103048 9.267786 7.048073 3.646569 3.725580 7.172870 6.963311 5.244130 7.574630 8.716626 7.159810 8.388220 7.219367 5.285855 6.700205 1.803458 0.000000 2.447024 4.333616 5.353338 5.530760 3.153382 6.598282 4.339478 4.890555 4.328144 6.749678 2.964103 7.720582 2.181699 6.264277 7.733157 6.033568 3.116472 1.103193 9.007902 6.699250 3.643448 3.733739 6.949050 7.185420 5.244958 7.766288 8.730933 7.161514 7.909456 6.851377 5.344892 6.910898 1.803167 1.763293 0.000000 7.584647 5.440266 5.168476 9.495143 9.177194 8.991319 6.405028 7.363966 8.648989 4.785099 7.078138 3.531050 8.467540 7.683734 2.200735 10.916463 6.551292 9.453418 1.105030 11.324911 7.500143 8.936039 4.932943 5.670105 4.728941 3.820275 3.799591 7.218403 2.528817 2.520274 11.233506 11.520133 10.408870 9.661248 9.235360 0.000000 8.287208 6.019419 5.094625 9.243332 9.303769 8.525484 6.418529 7.174443 8.566428 4.265624 7.373164 2.829686 8.766238 7.216373 2.200106 10.693369 7.086364 9.930640 1.106594 11.165526 8.393375 9.897393 4.451944 4.896264 4.899680 3.161151 2.592095 6.550067 2.552083 3.105448 11.134670 11.148545 10.831934 10.122266 9.901560 1.787025 0.000000 7.156685 4.883426 4.660598 9.250936 8.882091 8.754850 5.994417 7.032902 8.360056 4.286155 6.675149 2.835497 8.127563 7.397338 2.197417 10.709443 6.087795 9.125361 1.106264 11.345654 7.044811 8.527093 4.810209 4.959254 4.133667 2.618628 3.151142 6.929087 3.108884 2.540876 10.985964 11.202398 10.113486 9.160931 9.063523 1.785934 1.786932 0.000000 8.739936 8.758246 6.983102 2.759866 4.725899 2.880475 6.016761 4.671629 3.960301 7.063959 6.570832 8.545361 5.972467 4.079953 9.114942 2.185849 8.005384 6.965866 10.616705 1.103252 10.191478 10.934752 6.455472 6.908568 7.905086 9.209688 8.805278 4.721894 8.641094 9.081971 3.106744 2.545312 6.586569 7.834958 7.474068 11.123855 10.845619 11.192438 0.000000 8.957806 9.414712 7.995599 3.445352 4.798927 4.132607 6.840379 5.591021 4.493821 8.328766 7.052780 9.848828 6.114728 5.340893 10.404333 2.181009 8.473067 6.769872 11.937392 1.105016 10.437703 10.951518 7.845167 8.174981 8.829629 10.409745 10.226559 6.160506 10.011484 10.228751 2.555475 2.510935 6.130866 7.624845 7.312292 12.423362 12.269302 12.437875 1.792980 0.000000 7.682107 8.054720 6.730889 2.792108 3.806044 3.547005 5.604321 4.493231 3.499321 7.147950 5.796133 8.618926 4.978741 4.451825 8.988286 2.192559 7.157933 5.728287 10.522775 1.103946 9.122393 9.708971 6.600568 7.199919 7.509592 9.237610 9.082052 5.309316 8.551912 8.744953 2.529240 3.106703 5.268577 6.701186 6.097891 10.918582 10.921938 11.064448 1.792884 1.791092 0.000000 2.121393 2.610209 5.082355 8.142466 6.175155 8.689816 5.092437 6.415381 6.771222 6.391602 4.088909 6.522144 4.841990 7.752901 6.069515 9.158412 2.706212 4.662082 6.775734 9.880648 1.104847 2.201046 6.895072 7.120079 4.247570 6.268132 7.624097 8.214416 6.607537 4.985777 8.762618 9.959355 5.715412 4.467259 4.091747 6.782067 7.851040 6.529721 10.365756 10.727874 9.288424 0.000000 2.121830 2.594160 5.063059 8.141250 6.180665 8.684136 5.081582 6.408600 6.771253 6.372566 4.084147 6.506291 4.846763 7.743476 6.422994 9.166166 2.698369 4.675392 7.089448 10.128288 1.104740 2.201221 7.103850 6.872273 4.221632 5.995229 7.579639 8.200208 7.154811 5.457480 8.734095 9.816370 5.731470 4.114778 4.474324 7.326764 8.099156 6.631034 10.634220 10.953253 9.705779 1.787351 0.000000 3.393945 4.792670 7.278192 9.722583 7.460860 10.489838 7.078279 8.293391 8.356269 8.654757 5.824531 8.839050 6.134476 9.707233 8.523825 10.522390 4.577674 5.366021 9.137587 11.346420 2.164203 1.105386 9.240664 9.233723 6.487472 8.428650 9.934949 10.294863 9.126585 7.463817 9.905946 11.274501 6.237067 4.806522 4.810613 9.152131 10.210004 8.739548 12.002047 12.046338 10.778279 2.547504 2.549133 0.000000 2.678042 4.597199 6.790637 8.565328 6.234656 9.450034 6.328342 7.382045 7.243211 8.229143 4.960470 8.678378 4.982039 8.811061 8.640836 9.246652 3.995607 4.046657 9.473542 10.185450 2.180345 1.103527 8.833307 8.645261 6.173695 8.271902 9.761251 9.509840 9.222570 7.642081 8.547077 9.927572 4.831731 3.283363 3.746950 9.665496 10.487157 9.111549 10.912684 10.814485 9.717075 3.115774 2.550641 1.790653 0.000000 2.675799 4.605663 6.803730 8.563582 6.226064 9.452641 6.335119 7.385605 7.240359 8.242723 4.962147 8.689692 4.974406 8.817069 8.380725 9.235780 3.999369 4.027779 9.240989 9.935633 2.180399 1.103527 8.664648 8.842497 6.190572 8.471731 9.795263 9.520087 8.803586 7.311938 8.572950 10.066073 4.809026 3.712997 3.276181 9.259213 10.296591 9.038464 10.647764 10.582459 9.296348 2.551766 3.115875 1.790613 1.790208 0.000000 0.2767870 0.1968198 0.1188817 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= 258 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 13831 LenP2D= 42447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.69D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -991.774729079525 -991.819163631880 -0.044434552355 -992.086761761771 -0.267598129891 -990.877380927213 1.209380834558 -992.115599096981 -1.238218169769 -992.240409568515 -0.124810471534 -992.243855607341 -0.003446038826 -992.244079589073 -0.000223981731 -992.244279517217 -0.000199928145 -992.244290547417 -0.000011030199 -992.244529870550 -0.000239323133 -992.244529469789 0.000000400761 -992.244530365147 -0.000000895358 -992.244530495756 -0.000000130609 -992.244530549082 -0.000000053326 -992.244530554412 -0.000000005330 -992.244530554611 -0.000000000200 -992.244530554664 -0.000000000053 -992.244530554603 0.000000000061 -992.244530555 19 9.891092837557e+02 -6.043234805592e+03 2.196343222873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646439. IVT= 238938 IEndB= 238938 NGot= 2818572288 MDV= 2168658270 LenX= 2168658270 LenY= 2168586005 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42539418e+00 -3.51787177e-01 6.02720870e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013007929 -0.007371609 0.017751270 0.019319010 0.009162277 -0.027188673 -0.006502014 0.016286534 0.001588232 -0.035757930 0.030780304 0.002838010 -0.003091646 0.006879284 0.000553551 -0.002544529 -0.024030503 -0.000301651 0.011094443 -0.013006699 -0.004131071 0.023890488 -0.017197595 -0.000126333 -0.014685844 0.015842665 0.005623365 0.005610406 -0.011991766 -0.006635637 -0.001166655 -0.020106645 -0.000422439 0.000187993 0.004716108 0.003771688 -0.022118511 0.032362990 0.002900380 0.016796481 -0.041190822 -0.004936211 0.002074838 -0.002703842 -0.001682658 -0.009588406 0.005684554 -0.003296608 -0.012001978 -0.003382060 0.005457982 -0.002500033 0.008495601 0.000622966 0.004313466 0.000534540 0.002903217 -0.000874548 0.000699812 0.007556877 0.027405786 0.011918696 0.002297580 -0.005920994 -0.003391794 0.006355619 -0.005567697 0.002295079 0.003821593 -0.008069453 -0.008389182 -0.003555384 0.007764784 0.002389111 -0.000017382 0.003714864 -0.000516811 -0.007805300 -0.000450430 -0.006370674 0.000460708 0.004053291 -0.004391060 -0.001052932 -0.004986754 0.000953342 0.006056612 -0.002301271 0.007305055 -0.000371502 0.000644597 0.005847951 -0.001613905 -0.002043912 -0.004191530 -0.002101572 -0.003998807 -0.001645700 0.000822867 0.005628255 0.003832566 -0.004762850 0.007063954 0.003609557 0.003288520 0.006083133 0.001772008 0.004428527 0.000966012 -0.007234678 0.001311368 0.004339252 -0.000301487 -0.006141504 -0.000068105 -0.005822012 0.002048947 -0.006455873 0.002540564 0.001397422 0.003471065 0.004579401 0.001784179 0.003338498 -0.001491349 -0.007727497 0.000453732 0.004550075 -0.006849358 0.005862595 0.002701068 -0.000979671 -0.002383806 0.004739968 0.003563071 0.002010178 -0.005751293 0.002495588 0.041190822 0.009933549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.287102149092 -992.287161401591 -0.000059252499 -992.287159811111 0.000001590480 -992.287161747144 -0.000001936033 -992.287161757135 -0.000000009991 -992.287161773443 -0.000000016309 -992.287161773855 -0.000000000412 -992.287161773894 -0.000000000040 -992.287161773892 0.000000000002 -992.287161774 9 9.874610046815e+02 -5.947010798176e+03 2.149577037734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646439. IVT= 238938 IEndB= 238938 NGot= 2818572288 MDV= 2168658270 LenX= 2168658270 LenY= 2168586005 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800067 -18.754259 -14.064505 -14.022894 -14.018951 -13.986912 -10.026728 -9.974860 -9.963176 -9.955616 -9.952657 -9.939628 -9.933973 -9.926671 -9.922083 -9.914300 -9.903847 -9.896371 -9.895912 -9.885066 -9.884522 -9.875128 -1.002669 -0.961323 -0.921195 -0.871903 -0.856488 -0.775838 -0.739126 -0.724954 -0.710909 -0.696493 -0.672000 -0.660396 -0.640651 -0.608109 -0.587456 -0.578018 -0.568156 -0.544463 -0.527815 -0.519529 -0.512707 -0.482845 -0.476275 -0.455140 -0.441695 -0.434695 -0.424366 -0.414654 -0.411096 -0.405779 -0.396115 -0.391781 -0.386756 -0.381164 -0.379040 -0.365785 -0.358816 -0.356780 -0.351779 -0.349949 -0.341365 -0.337352 -0.333110 -0.328521 -0.326272 -0.321389 -0.309375 -0.303465 -0.300270 -0.295169 -0.288392 -0.287133 -0.283625 -0.253190 -0.240355 -0.231285 -0.225061 -0.217671 -0.205961 -0.181606 -0.069378 -0.053837 0.000794 0.022722 0.054931 0.071919 0.079869 0.086151 0.092008 0.098922 0.100831 0.106205 0.110982 0.113672 0.116841 0.119546 0.122309 0.128116 0.133533 0.143269 0.152155 0.153861 0.157510 0.158682 0.159740 0.163857 0.166785 0.171754 0.175293 0.177091 0.182969 0.188554 0.189009 0.192413 0.194552 0.198711 0.201696 0.204119 0.209268 0.212625 0.221875 0.224137 0.229525 0.235304 0.242582 0.245238 0.254201 0.258424 0.264071 0.268241 0.270076 0.273733 0.275806 0.279760 0.287218 0.290771 0.292635 0.293805 0.299043 0.304148 0.308142 0.317292 0.321157 0.326886 0.327738 0.344867 0.347630 0.356515 0.361203 0.362067 0.369910 0.379540 0.382820 0.392370 0.402468 0.405394 0.412768 0.421379 0.431155 0.437966 0.441949 0.449911 0.457512 0.462507 0.467390 0.475120 0.482182 0.492002 0.499421 0.502936 0.518823 0.527491 0.540672 0.559146 0.567698 0.587689 0.595647 0.600697 0.615777 0.639560 0.648566 0.683110 0.706769 0.713207 0.714464 0.725860 0.737165 0.741452 0.742426 0.779848 0.808728 0.836352 0.841922 0.858820 0.862554 0.872813 0.878505 0.903515 0.910249 0.930361 0.953793 0.960609 0.970853 0.981580 0.985351 1.001311 1.019955 1.030204 1.032712 1.047367 1.056999 1.058526 1.072730 1.074796 1.083184 1.086285 1.094266 1.098837 1.107533 1.113630 1.125344 1.135318 1.137487 1.141350 1.155024 1.175077 1.176152 1.191967 1.202168 1.221741 1.244038 1.257752 1.284663 1.299708 1.315413 1.345777 1.407634 1.434943 1.463714 1.482880 1.566032 1.570149 1.723518 1.780935 22.314982 22.496343 22.499899 22.523776 22.532231 22.582407 22.588273 22.612911 22.618278 22.625499 22.637718 22.641744 22.663564 22.677836 22.720325 22.763795 31.494490 31.528538 31.554493 31.583418 41.534567 41.571342 29.115359 29.117092 22.044588 22.048186 22.044070 22.045306 15.956020 15.955849 15.952039 15.959710 15.956557 15.958530 15.958382 15.953662 15.954033 15.951504 15.957507 15.956550 15.958912 15.957131 15.957725 15.954762 2.454998 1.885872 2.722238 1.895791 1.927973 1.795656 1.564573 1.683740 1.638946 1.553390 1.580797 1.551782 1.541306 1.643520 1.431788 1.516891 1.618019 1.578426 1.334522 1.590347 1.706514 1.548087 1.410144 1.526355 1.451638 1.116691 1.115023 1.259200 1.623068 1.248437 1.309995 1.265081 1.505905 1.362143 1.211584 1.377310 1.291900 1.464539 1.236083 1.177048 1.179234 1.397202 1.217655 1.319142 1.138606 1.183249 1.221677 1.217177 1.328027 1.296745 1.767161 1.323628 1.313365 2.251614 2.025935 2.357778 1.516018 1.508796 2.008244 1.728455 2.022570 1.858652 1.933658 1.908794 2.238281 1.181269 1.178391 1.147817 1.321881 1.523189 1.250037 1.190085 1.519646 1.624423 1.370669 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13240 0.85925 0.94994 0.90532 1.08272 1.07832 1.25632 0.29165 0.26000 0.46533 1.13247 0.85925 0.96088 0.88595 1.13943 1.18378 1.07075 0.32680 0.37328 0.42746 1.15912 0.83108 0.81957 0.76107 1.02264 0.96235 1.13217 0.17789 0.10838 0.43411 1.15927 0.83088 0.83242 0.73660 0.99355 0.92685 1.12857 0.11377 0.07049 0.39224 1.15969 0.83034 0.88000 0.74811 1.04075 1.00020 0.90820 0.12489 0.04946 0.29904 1.16007 0.82998 0.90893 0.82728 1.06812 0.85355 0.89375 0.16718 0.03860 0.28904 1.17442 0.81385 0.76558 0.32566 0.89662 0.89986 0.76024 -0.05860 -0.08281 0.16457 1.17418 0.81395 0.74207 0.44386 0.90752 0.89803 0.86470 -0.08406 -0.09467 0.25133 1.17429 0.81391 0.76861 0.28999 0.85501 0.90623 0.83084 0.02575 0.14617 0.19983 1.17431 0.81426 0.73147 0.64280 0.92444 0.76993 0.94384 0.11105 0.05909 0.19124 1.17418 0.81396 0.72768 0.52956 0.87159 0.87982 0.89513 -0.02781 -0.06850 0.27306 1.17429 0.81419 0.72147 0.64777 0.85726 0.91356 0.88903 0.06910 0.19592 0.14087 1.17450 0.81385 0.76774 0.41690 0.86355 0.92029 0.73416 0.10852 -0.09028 0.19031 1.17434 0.81409 0.76035 0.55106 0.84349 0.94970 0.81713 0.09613 0.15950 0.24777 1.17430 0.81432 0.72453 0.60394 0.86683 0.91509 0.87202 0.06897 0.18224 0.12777 1.17430 0.81427 0.73687 0.62604 0.78544 0.93464 0.92331 0.07687 0.15935 0.11722 1.17458 0.81370 0.79289 0.29027 0.91753 0.78363 0.74924 0.07264 0.03836 0.17271 1.17420 0.81422 0.72809 0.71028 0.95589 0.85394 0.92340 0.20348 0.15812 0.22197 1.17426 0.81437 0.72496 0.68569 0.87724 0.90521 0.91830 0.15174 0.20348 0.22876 1.17424 0.81439 0.72724 0.67835 0.91004 0.92931 0.87109 0.19472 0.21828 0.14444 1.17445 0.81419 0.75089 0.59612 0.69042 0.90376 0.97735 0.05932 0.05550 0.19492 1.17422 0.81435 0.72564 0.68597 0.92673 0.86077 0.93236 0.20925 0.11863 0.22692 0.51321 0.26951 0.51429 0.25537 0.46391 0.15014 0.51160 0.27913 0.51230 0.28669 0.51648 0.21797 0.51358 0.29027 0.51407 0.26705 0.50904 0.24402 0.51264 0.25789 0.50968 0.24899 0.50650 0.26174 0.50647 0.26242 0.51095 0.26866 0.51078 0.28302 0.51049 0.27635 0.50848 0.24960 0.50918 0.27753 0.50956 0.26375 0.51307 0.25946 0.51294 0.25893 0.50744 0.27919 0.50880 0.26327 0.50880 0.26339 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.281251 -0.360057 -0.408372 -0.184637 -0.040689 -0.036498 0.340619 0.083099 -0.010642 -0.362420 -0.068665 -0.423470 0.100479 -0.413566 -0.350006 -0.348291 0.194455 -0.743586 -0.684015 -0.662105 -0.216922 -0.674854 0.217281 0.230336 0.385947 0.209272 0.201012 0.265546 0.196151 0.218875 0.246944 0.229464 0.241332 0.231757 0.231104 0.220391 0.206197 0.213168 0.241917 0.213285 0.226684 0.227478 0.228136 0.213375 0.227933 0.227810 0.00000 9.19893036e-01 2.66600879e-02 6.37138140e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3381 0.0678 0.1619 2.3447 -124.7667 -120.1072 -132.4975 0.0242 -0.7148 2.0386 1.0238 5.6832 -6.7070 0.0242 -0.7148 2.0386 -80.8336 32.8268 -72.1454 47.2109 64.3250 -9.0638 -15.0267 10.9004 -25.6243 9.2753 -6452.1000 -4691.8093 -438.4432 54.8613 57.7284 108.3663 -201.3574 82.6598 -230.6206 -1901.9684 -1203.5670 -883.0281 -73.1320 38.3020 13.9543 0 -992.2871618 5.728E-9 2.493E-5 0.7611432,4.2253568,-4.9865001,0.0179881,-0.5314519,1.5156529 C01 [X(C16H24N4O2)] 0.919893 0.0266601 0.0637138 @ 0.000011218 -0.000024433 0.000006870 0.000047753 -0.000056538 -0.000020827 -0.000018827 0.000036809 -0.000072305 0.000025694 0.000100234 0.000035008 0.000025360 0.000027424 0.000007585 -0.000014317 -0.000076317 0.000002649 -0.000007027 -0.000022232 0.000033456 0.000004150 0.000001924 0.000003133 -0.000032186 -0.000037475 -0.000022277 -0.000010934 -0.000024521 0.000007159 0.000099605 0.000000715 0.000015968 0.000007650 0.000006283 0.000004595 -0.000056636 0.000010656 -0.000010995 0.000008303 0.000008924 -0.000022174 -0.000019960 0.000007938 0.000008441 -0.000002279 -0.000020212 -0.000010953 -0.000090502 0.000058588 0.000020282 -0.000004093 -0.000006512 0.000106689 0.000005793 -0.000016671 -0.000004636 -0.000002300 0.000003063 -0.000011253 0.000031950 -0.000011395 -0.000002829 -0.000003684 -0.000007329 0.000001490 0.000006118 0.000002956 0.000003879 -0.000011962 -0.000002448 -0.000003626 0.000014437 0.000016255 0.000021896 0.000001297 0.000004427 -0.000001751 -0.000001990 -0.000006597 -0.000005635 0.000001407 -0.000005965 0.000003628 -0.000000276 -0.000001552 -0.000000337 0.000005330 -0.000000995 -0.000001220 0.000005091 0.000004526 0.000002418 -0.000003838 0.000010257 -0.000009017 -0.000015441 0.000002171 -0.000033728 0.000012014 0.000017882 -0.000031505 -0.000011373 0.000003919 -0.000040861 0.000004062 0.000002002 0.000003764 -0.000003493 -0.000002849 0.000000818 0.000002232 0.000002544 -0.000003839 -0.000000679 -0.000006015 -0.000003288 -0.000003802 0.000000512 -0.000001940 0.000002097 0.000000542 0.000004208 -0.000004788 -0.000001942 0.000007297 -0.000001012 -0.000002770 0.000000643 0.000004271 -0.000002946 0.000001501 -0.000004635 0.000002623 0.000001695 0.000000201 0.000004541 0.000009922 280.1967999999998 AuxInfo=1/0/N:19,20,22,18,15,16,21,12,10,14,13,8,11,7,9,17,3,6,5,4,2,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1/rA:46OO1NNN2N2C3C3C3CC3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s4s5s8;s3;s7;s10;s5s11;s6s8;s12;s4;s1s2s11;s13;s15;s16;s1;s21;s10;s10;s3;s12;s12;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000005522 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:19,20,22,18,15,16,21,12,10,14,13,8,11,7,9,17,3,6,5,4,2,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1/rA:46OO1NNN2N2C3C3C3CC3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s4s5s8;s3;s7;s10;s5s11;s6s8;s12;s4;s1s2s11;s13;s15;s16;s1;s21;s10;s10;s3;s12;s12;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28365.inp" -scrdir="/scratch/" chk=000005522-Freq.chk nprocshared=12 mem=21GB #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 000005522 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000052 0.084497 0.025485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.482771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1817.6855761023 268 624 268 82 82 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:19,20,22,18,15,16,21,12,10,14,13,8,11,7,9,17,3,6,5,4,2,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1/rA:46OO1NNN2N2C3C3C3CC3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s4s5s8;s3;s7;s10;s5s11;s6s8;s12;s4;s1s2s11;s13;s15;s16;s1;s21;s10;s10;s3;s12;s12;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303662 0.000000 4.239248 2.575846 0.000000 6.379987 6.364475 4.715498 0.000000 4.252044 4.916433 4.293049 2.436769 0.000000 7.097433 6.628380 4.531744 1.400666 3.610774 0.000000 3.761749 2.882853 1.364347 3.601234 2.928898 3.745561 0.000000 4.908046 4.315971 2.454536 2.261133 2.508438 2.317708 1.437678 0.000000 5.001238 5.056855 3.718127 1.382996 1.363152 2.302046 2.446064 1.428969 0.000000 5.700965 3.875400 1.469342 5.084959 5.308473 4.483805 2.527367 3.000289 4.424432 0.000000 2.435754 2.442764 2.468921 4.117263 2.476309 4.689040 1.469341 2.472419 2.746143 3.863033 0.000000 6.290573 4.127906 2.474786 6.625880 6.696155 5.996268 3.795178 4.506749 5.916287 1.542033 4.914150 0.000000 2.892781 3.767037 3.784462 3.620530 1.359271 4.584608 2.531332 2.833629 2.306124 5.058567 1.458299 6.258934 0.000000 6.332431 5.524700 3.250316 2.195079 3.605702 1.360394 2.691039 1.440937 2.268519 3.124932 3.900915 4.644208 4.207662 0.000000 6.269291 4.081423 3.081236 7.362643 7.194133 6.842596 4.350522 5.221365 6.555399 2.593504 5.241870 1.547689 6.617788 5.515074 0.000000 7.298045 7.608214 6.147124 1.468207 3.064527 2.493666 4.965881 3.698201 2.559492 6.552221 5.241921 8.093326 4.413605 3.595160 8.804543 0.000000 1.393829 1.282981 2.847136 5.586328 3.827748 6.090648 2.507225 3.803918 4.217198 4.307239 1.471087 4.943030 2.578191 5.173783 5.026151 6.701348 0.000000 2.689126 4.401468 5.095937 4.833980 2.397352 5.954441 3.954621 4.346806 3.653438 6.456991 2.629541 7.541807 1.516816 5.699558 7.774797 5.310511 3.119054 0.000000 7.321963 5.071323 4.494126 8.880073 8.677853 8.314246 5.807492 6.726151 8.070498 3.959167 6.607491 2.566692 8.023805 6.979669 1.543616 10.329379 6.182082 9.099880 0.000000 8.165421 8.454374 6.942771 2.499614 4.046719 3.146867 5.827426 4.560918 3.560728 7.247404 6.144459 8.760609 5.340398 4.294697 9.303765 1.541195 7.575868 6.171352 10.835352 0.000000 1.494931 2.668405 5.115297 7.837301 5.746717 8.479943 4.953722 6.227031 6.454728 6.503112 3.791450 6.776702 4.387454 7.615586 6.566238 8.788832 2.446824 4.053493 7.355586 9.638433 0.000000 2.421312 4.165421 6.516864 8.662392 6.372852 9.475144 6.173890 7.322626 7.305390 7.941154 4.851198 8.288627 5.058030 8.751341 8.069228 9.430635 3.716649 4.260973 8.847276 10.261848 1.525715 0.000000 6.209297 4.533222 2.122646 4.835527 5.352829 4.106991 2.848451 2.974513 4.351813 1.110016 4.229366 2.179460 5.276873 2.816678 2.813676 6.267312 4.840897 6.715593 4.241460 6.745930 7.091318 8.491069 0.000000 6.211432 4.531554 2.121243 4.866488 5.378409 4.138857 2.863430 3.002946 4.381323 1.109556 4.241299 2.181531 5.295284 2.847931 3.537302 6.306066 4.844511 6.731837 4.742976 7.130254 7.088583 8.485898 1.787739 0.000000 3.714762 1.697340 1.040686 5.592420 4.799680 5.528205 2.025041 3.350413 4.470659 2.182010 2.567002 2.584008 4.015424 4.274464 2.882568 6.983645 2.359369 5.116489 4.130158 7.794485 4.349402 5.820230 2.916513 2.903332 0.000000 6.081133 3.875077 2.709125 7.066940 6.919429 6.541262 4.027865 4.901786 6.259728 2.177340 4.969583 1.109189 6.357284 5.195625 2.186087 8.527090 4.800725 7.545504 2.802899 9.344101 6.432237 7.942112 3.094388 2.532246 2.545394 0.000000 7.375345 5.229815 3.411077 7.076825 7.464951 6.254601 4.646296 5.119920 6.548760 2.157702 5.879442 1.107838 7.163238 4.958015 2.177699 8.526648 6.015833 8.506301 2.784034 9.143195 7.878483 9.390355 2.521579 2.436885 3.661546 1.775988 0.000000 6.979748 5.842658 3.341431 3.218276 4.654090 2.102469 3.222148 2.298834 3.338875 2.724202 4.602505 4.114482 5.132422 1.086614 5.081536 4.545112 5.717638 6.644628 6.459789 5.122408 8.156652 9.395314 2.305587 2.329784 4.375887 4.759265 4.215795 0.000000 6.738502 4.715095 3.436149 7.181644 7.220815 6.588660 4.538901 5.197193 6.497936 2.810900 5.515220 2.177882 6.782846 5.333596 1.108907 8.583700 5.492515 7.989654 2.183460 8.908883 7.156058 8.617811 2.574940 3.791318 3.471930 3.096218 2.529483 4.855367 0.000000 5.308321 3.162022 2.771066 7.204292 6.686160 6.892944 3.934846 5.014727 6.238729 2.852441 4.560878 2.190629 5.953952 5.586426 1.107495 8.616481 4.147400 6.983452 2.176549 9.144907 5.533378 7.021223 3.161401 3.880665 2.290037 2.547109 3.098265 5.363096 1.773974 0.000000 6.818810 7.449858 6.342016 2.065331 2.604498 3.358081 5.052423 3.987650 2.627478 6.967886 5.015332 8.489506 3.943430 4.246966 9.150496 1.103272 6.416603 4.580909 10.675824 2.194909 8.311480 8.802956 6.792897 6.778530 7.066690 8.832566 9.034396 5.279221 9.008352 8.838306 0.000000 8.048072 8.278673 6.692448 2.093332 3.872180 2.724530 5.584865 4.268600 3.283912 6.969035 5.960377 8.502731 5.193160 3.940580 9.362103 1.104603 7.416461 6.093342 10.856375 2.186979 9.530315 10.186718 6.738983 6.554782 7.566898 8.889941 8.844318 4.772852 9.179392 9.256711 1.794876 0.000000 3.779565 5.465193 5.901950 4.698386 2.382906 5.967405 4.653053 4.739566 3.745576 7.180132 3.493152 8.374405 2.124688 5.963303 8.665259 4.866324 4.183142 1.100638 10.041567 5.680790 5.102276 5.144302 7.351939 7.372246 6.048425 8.431589 9.287693 6.984784 8.805682 7.924402 3.987287 5.635630 0.000000 2.447164 4.340854 5.354079 5.528793 3.153863 6.596925 4.340424 4.891426 4.328677 6.752532 2.965241 7.730771 2.182129 6.263725 8.033144 6.038444 3.120629 1.103048 9.267786 7.048073 3.646569 3.725580 7.172870 6.963311 5.244131 7.574630 8.716626 7.159810 8.388221 7.219367 5.285856 6.700204 1.803458 0.000000 2.447025 4.333616 5.353339 5.530761 3.153382 6.598283 4.339479 4.890555 4.328144 6.749678 2.964103 7.720582 2.181700 6.264278 7.733158 6.033569 3.116472 1.103193 9.007902 6.699250 3.643448 3.733739 6.949051 7.185421 5.244958 7.766288 8.730933 7.161514 7.909457 6.851377 5.344893 6.910898 1.803167 1.763294 0.000000 7.584647 5.440266 5.168476 9.495143 9.177194 8.991319 6.405028 7.363966 8.648989 4.785100 7.078138 3.531050 8.467539 7.683734 2.200735 10.916463 6.551292 9.453419 1.105030 11.324911 7.500144 8.936039 4.932943 5.670106 4.728941 3.820276 3.799591 7.218403 2.528817 2.520274 11.233506 11.520133 10.408870 9.661249 9.235360 0.000000 8.287208 6.019419 5.094624 9.243332 9.303769 8.525484 6.418529 7.174443 8.566428 4.265623 7.373164 2.829686 8.766237 7.216372 2.200105 10.693369 7.086363 9.930640 1.106594 11.165525 8.393375 9.897393 4.451944 4.896264 4.899680 3.161151 2.592095 6.550066 2.552083 3.105448 11.134669 11.148544 10.831933 10.122266 9.901559 1.787025 0.000000 7.156685 4.883426 4.660598 9.250937 8.882092 8.754850 5.994417 7.032902 8.360056 4.286156 6.675149 2.835497 8.127562 7.397338 2.197417 10.709444 6.087795 9.125362 1.106264 11.345654 7.044811 8.527093 4.810209 4.959255 4.133668 2.618629 3.151142 6.929087 3.108884 2.540876 10.985964 11.202398 10.113486 9.160931 9.063523 1.785934 1.786932 0.000000 8.739936 8.758246 6.983102 2.759866 4.725899 2.880474 6.016761 4.671629 3.960301 7.063959 6.570832 8.545362 5.972466 4.079953 9.114942 2.185849 8.005384 6.965866 10.616705 1.103252 10.191477 10.934752 6.455472 6.908568 7.905085 9.209688 8.805277 4.721894 8.641094 9.081971 3.106743 2.545312 6.586569 7.834958 7.474068 11.123854 10.845619 11.192439 0.000000 8.957806 9.414711 7.995599 3.445352 4.798927 4.132607 6.840379 5.591021 4.493822 8.328766 7.052780 9.848828 6.114728 5.340893 10.404333 2.181009 8.473066 6.769872 11.937392 1.105017 10.437703 10.951518 7.845167 8.174981 8.829629 10.409745 10.226559 6.160506 10.011484 10.228751 2.555475 2.510935 6.130866 7.624845 7.312292 12.423361 12.269302 12.437875 1.792979 0.000000 7.682108 8.054720 6.730890 2.792108 3.806044 3.547005 5.604322 4.493232 3.499321 7.147950 5.796134 8.618926 4.978742 4.451825 8.988286 2.192559 7.157933 5.728288 10.522776 1.103945 9.122393 9.708972 6.600568 7.199919 7.509591 9.237611 9.082052 5.309316 8.551912 8.744954 2.529240 3.106703 5.268578 6.701187 6.097892 10.918582 10.921938 11.064449 1.792883 1.791092 0.000000 2.121392 2.610209 5.082356 8.142467 6.175155 8.689816 5.092437 6.415382 6.771222 6.391603 4.088909 6.522143 4.841990 7.752901 6.069515 9.158412 2.706213 4.662082 6.775734 9.880649 1.104846 2.201046 6.895072 7.120080 4.247570 6.268132 7.624097 8.214416 6.607538 4.985778 8.762618 9.959354 5.715411 4.467260 4.091747 6.782068 7.851040 6.529721 10.365756 10.727874 9.288425 0.000000 2.121829 2.594160 5.063058 8.141250 6.180665 8.684136 5.081582 6.408599 6.771252 6.372566 4.084146 6.506291 4.846762 7.743475 6.422994 9.166166 2.698369 4.675391 7.089447 10.128287 1.104740 2.201221 7.103850 6.872273 4.221632 5.995230 7.579638 8.200207 7.154811 5.457480 8.734095 9.816369 5.731470 4.114778 4.474323 7.326764 8.099155 6.631033 10.634220 10.953252 9.705779 1.787350 0.000000 3.393945 4.792670 7.278192 9.722583 7.460861 10.489839 7.078279 8.293391 8.356268 8.654757 5.824532 8.839050 6.134476 9.707233 8.523825 10.522390 4.577675 5.366021 9.137587 11.346420 2.164203 1.105386 9.240664 9.233723 6.487472 8.428651 9.934948 10.294863 9.126586 7.463818 9.905947 11.274501 6.237066 4.806522 4.810613 9.152131 10.210004 8.739548 12.002047 12.046338 10.778279 2.547504 2.549133 0.000000 2.678041 4.597199 6.790637 8.565328 6.234656 9.450034 6.328342 7.382045 7.243210 8.229143 4.960470 8.678378 4.982039 8.811061 8.640836 9.246653 3.995607 4.046657 9.473542 10.185449 2.180344 1.103527 8.833307 8.645261 6.173695 8.271902 9.761250 9.509840 9.222570 7.642080 8.547078 9.927572 4.831731 3.283364 3.746950 9.665496 10.487156 9.111548 10.912683 10.814485 9.717075 3.115774 2.550641 1.790653 0.000000 2.675799 4.605662 6.803730 8.563582 6.226064 9.452641 6.335119 7.385604 7.240358 8.242722 4.962147 8.689691 4.974406 8.817068 8.380725 9.235780 3.999368 4.027779 9.240989 9.935633 2.180398 1.103526 8.664648 8.842496 6.190572 8.471731 9.795262 9.520087 8.803585 7.311938 8.572951 10.066073 4.809026 3.712997 3.276180 9.259212 10.296590 9.038464 10.647764 10.582459 9.296349 2.551766 3.115874 1.790613 1.790208 0.000000 C16H24N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:19,20,22,18,15,16,21,12,10,14,13,8,11,7,9,17,3,6,5,4,2,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1/rA:46OO1NNN2N2C3C3C3CC3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s4s5s8;s3;s7;s10;s5s11;s6s8;s12;s4;s1s2s11;s13;s15;s16;s1;s21;s10;s10;s3;s12;s12;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2767870 0.1968198 0.1188816 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= 16290 NPrTT= 82344 LenC2= 13831 LenP2D= 42447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.69D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -991.854520063965 -992.002484895749 -0.147964831784 -992.122204326042 -0.119719430294 -991.141115900708 0.981088425334 -992.190838152120 -1.049722251412 -992.279194450397 -0.088356298277 -992.286041732971 -0.006847282574 -992.286965744933 -0.000924011962 -992.287050985913 -0.000085240980 -992.287090481509 -0.000039495596 -992.287123810025 -0.000033328516 -992.287122552930 0.000001257094 -992.287124462036 -0.000001909106 -992.287124465569 -0.000000003533 -992.287124538919 -0.000000073349 -992.287124541142 -0.000000002223 -992.287124541254 -0.000000000112 -992.287124541312 -0.000000000058 -992.287124541326 -0.000000000014 -992.287124541 19 9.874610132240e+02 -5.947010593274e+03 2.149576879406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659646887. IVT= 239386 IEndB= 239386 NGot= 2818572288 MDV= 2168657822 LenX= 2168657822 LenY= 2168585557 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420991. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 6.36D+02 1.54D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 3.38D+02 3.54D+00. 138 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 7.47D-01 5.47D-02. 138 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 2.86D-04 1.15D-03. 78 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 2.80D-08 1.46D-05. 12 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.54D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 8.53D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 644 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.187 17.220 258.226 -1.054 8.042 128.102 537.129 28.487 460.197 -2.069 21.647 208.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3870.900S 2017-04-14T03:38:36.000+02:00 -18.80008 -18.75427 -14.06451 -14.02289 -14.01896 -13.98691 -10.02673 -9.97486 -9.96318 -9.95562 -9.95266 -9.93963 -9.93397 -9.92667 -9.92209 -9.91430 -9.90384 -9.89637 -9.89590 -9.88506 -9.88451 -9.87513 -1.00267 -0.96132 -0.92120 -0.87191 -0.85649 -0.77584 -0.73912 -0.72495 -0.71091 -0.69649 -0.67200 -0.66039 -0.64065 -0.60811 -0.58746 -0.57802 -0.56816 -0.54446 -0.52782 -0.51953 -0.51271 -0.48285 -0.47628 -0.45514 -0.44170 -0.43470 -0.42437 -0.41465 -0.41110 -0.40578 -0.39612 -0.39178 -0.38675 -0.38117 -0.37904 -0.36578 -0.35882 -0.35678 -0.35178 -0.34995 -0.34136 -0.33735 -0.33311 -0.32852 -0.32627 -0.32139 -0.30938 -0.30346 -0.30027 -0.29517 -0.28839 -0.28713 -0.28363 -0.25320 -0.24035 -0.23129 -0.22506 -0.21767 -0.20596 -0.18161 -0.06938 -0.05384 0.00079 0.02272 0.05492 0.07192 0.07987 0.08615 0.09202 0.09892 0.10083 0.10620 0.11097 0.11367 0.11684 0.11954 0.12230 0.12811 0.13353 0.14327 0.15216 0.15387 0.15752 0.15869 0.15974 0.16386 0.16680 0.17176 0.17529 0.17708 0.18298 0.18855 0.18901 0.19241 0.19456 0.19870 0.20170 0.20412 0.20927 0.21263 0.22188 0.22414 0.22952 0.23528 0.24259 0.24525 0.25421 0.25842 0.26406 0.26824 0.27010 0.27374 0.27581 0.27976 0.28722 0.29077 0.29262 0.29380 0.29901 0.30413 0.30813 0.31730 0.32114 0.32688 0.32774 0.34486 0.34764 0.35651 0.36119 0.36207 0.36992 0.37954 0.38284 0.39240 0.40246 0.40541 0.41277 0.42139 0.43115 0.43794 0.44195 0.44994 0.45752 0.46249 0.46737 0.47511 0.48219 0.49199 0.49943 0.50294 0.51882 0.52747 0.54066 0.55915 0.56768 0.58771 0.59565 0.60068 0.61578 0.63954 0.64856 0.68310 0.70675 0.71315 0.71449 0.72583 0.73717 0.74149 0.74243 0.77984 0.80874 0.83635 0.84192 0.85881 0.86257 0.87281 0.87851 0.90352 0.91025 0.93036 0.95379 0.96062 0.97085 0.98158 0.98536 1.00131 1.01996 1.03020 1.03270 1.04737 1.05700 1.05853 1.07272 1.07479 1.08320 1.08629 1.09427 1.09884 1.10753 1.11363 1.12536 1.13533 1.13749 1.14140 1.15506 1.17506 1.17616 1.19197 1.20217 1.22171 1.24405 1.25776 1.28468 1.29972 1.31543 1.34577 1.40763 1.43494 1.46372 1.48289 1.56602 1.57012 1.72351 1.78093 22.31498 22.49635 22.49989 22.52378 22.53223 22.58241 22.58827 22.61291 22.61828 22.62550 22.63772 22.64175 22.66357 22.67784 22.72032 22.76379 31.49449 31.52854 31.55449 31.58341 41.53456 41.57134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.281254 -0.360057 -0.408564 -0.184706 -0.040645 -0.036468 0.340656 0.083195 -0.010736 -0.362290 -0.068630 -0.423603 0.100497 -0.413543 -0.349903 -0.348401 0.194446 -0.743564 -0.683913 -0.662023 -0.216988 -0.674749 0.217259 0.230349 0.385982 0.209289 0.201024 0.265550 0.196116 0.218850 0.246979 0.229497 0.241320 0.231736 0.231111 0.220370 0.206151 0.213131 0.241901 0.213273 0.226663 0.227490 0.228149 0.213355 0.227914 0.227783 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 O O N N N N C C C C C C C C C C C C C C C C -0.281254 -0.360057 -0.022583 -0.184706 -0.040645 -0.036468 0.340656 0.083195 -0.010736 0.085318 -0.068630 -0.013289 0.100497 -0.147994 0.065063 0.128075 0.194446 -0.039397 -0.044261 0.019814 0.238651 -0.005697 0.00000 9.17568952e-01 4.27577935e-02 8.58174312e-02 2.96187476e+02 1.72202165e+01 2.58226042e+02 -1.05373448e+00 8.04167354e+00 1.28101704e+02 -9.1972 -5.9246 -0.0009 -0.0007 -0.0006 3.6510 17.3630 20.8693 33.4051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2631 20.6714 33.3796 45.3139 53.1453 60.2077 72.5970 89.9943 98.0875 112.9359 128.9364 137.6938 156.3812 179.4879 217.9109 221.7057 227.1544 238.2103 248.8265 251.7525 271.4493 274.0098 311.9385 324.6649 336.8539 348.8405 360.2881 400.6641 412.7825 444.8677 472.5012 501.5946 581.6458 609.0566 619.5705 633.8451 660.8681 695.6084 714.7503 729.6253 741.1974 780.9728 786.4809 798.7390 799.3744 817.0756 819.7804 833.9604 845.5977 856.4338 886.8495 956.0984 960.7455 977.9012 990.0945 1011.4627 1023.7890 1040.1710 1043.1716 1053.8749 1075.4933 1092.0971 1110.2591 1117.0050 1126.7973 1134.4439 1152.9479 1162.9338 1191.4204 1222.6809 1224.4588 1245.4985 1249.6474 1256.6092 1281.5704 1293.8546 1301.3544 1311.0955 1328.7595 1350.7083 1356.9941 1360.0909 1363.9144 1372.7137 1385.9309 1390.4288 1392.2198 1393.3371 1398.5959 1406.8942 1447.2195 1459.0955 1460.9194 1462.1064 1463.3248 1467.9488 1473.3174 1475.0189 1478.3913 1478.4206 1479.6080 1486.2628 1486.2913 1487.6745 1490.2419 1547.2585 1578.7084 1612.3065 2948.2422 2971.0006 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