Gaussian 09 GINC-KIMIK2077 CBGUSER 000232971 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:40OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s7;s8;s3s11;s4s12;s9;s10;s13s15;s14s16;s1;s2;s3;s4;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20001.inp" -scrdir="/scratch/" chk=000232971.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232971 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 9 19 10 20 13 21 14 22 6 7 8 9 11 10 12 15 16 13 23 14 24 17 18 17 25 18 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.3667 1.4513 1.385 1.4496 1.3824 1.4471 1.3794 1.4476 1.2527 1.4308 1.4429 1.4083 1.4211 1.4156 1.4063 1.4279 1.406 1.3834 1.0895 1.3967 1.0875 1.4232 1.4119 1.3749 1.0912 1.388 1.0885 1.09 1.0887 1.0941 1.0988 1.0956 1.0932 1.0932 1.0978 1.0937 1.0976 1.0941 1.0938 1.098 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 13 14 6 5 5 5 9 6 6 10 1 1 7 2 2 8 7 7 13 8 8 14 3 3 11 4 4 12 9 9 17 10 10 18 13 13 15 14 14 16 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 22 22 22 22 22 22 19 20 21 22 7 8 9 11 11 10 12 12 7 15 15 8 16 16 13 23 23 14 24 24 11 17 17 12 18 18 17 25 25 18 26 26 15 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 120.8008 116.3023 117.3456 117.7104 119.1983 116.8875 117.6824 123.2889 119.0097 123.8941 116.4343 119.4183 129.817 109.9406 120.221 115.7268 123.4753 120.7623 119.6334 118.3735 121.9928 118.8553 119.2436 121.8987 126.2691 112.0326 121.6982 125.5368 112.5206 121.9426 120.4621 117.9191 121.6188 119.9249 120.1359 119.9322 118.9736 118.984 122.0424 119.0831 119.3384 121.5781 110.1982 110.7217 101.2046 110.8484 111.8078 111.6998 109.885 110.9169 101.7664 111.8955 111.0734 110.8714 110.3421 101.7459 110.4171 111.0303 111.8644 111.01 110.3888 101.6852 110.372 110.9886 111.9913 110.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 9 20 20 10 10 10 21 21 13 13 13 22 22 14 14 14 7 6 6 5 5 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 1 1 7 7 2 2 8 8 7 7 23 23 8 8 24 24 3 3 11 11 4 4 12 12 9 9 25 25 10 10 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 19 19 19 10 10 20 20 20 13 13 21 21 21 14 14 22 22 22 6 7 7 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 7 15 29 30 31 8 16 32 33 34 11 17 35 36 37 12 18 38 39 40 8 9 11 10 12 1 15 1 15 13 23 13 23 2 16 2 16 14 24 14 24 17 25 17 25 18 26 18 26 3 17 3 17 4 18 4 18 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 28 6.0698 -175.6456 61.3036 -61.6951 179.7543 148.7865 -33.3749 74.0919 -50.1563 -168.139 1.603 -178.5161 -63.0335 179.0616 61.1477 -0.3521 179.646 -62.0391 -179.884 62.3053 -178.029 164.4152 -17.1897 56.0419 -129.7897 -3.8296 178.0366 177.7043 -0.4295 -177.8851 2.2935 0.4899 -179.3315 -9.5281 172.57 176.4674 -1.4345 -173.5124 5.9411 0.9312 -179.6152 -178.397 1.6237 0.0783 -179.901 -176.6948 2.3496 1.0392 -179.9165 179.6648 -0.2054 -0.5205 179.6092 179.9416 -0.0564 0.5032 -179.4948 179.9637 -0.0044 -0.1492 179.8827 179.6595 -0.103 -0.3423 179.8953 0.2115 -179.8214 -179.8099 0.1572 -0.1503 179.6066 -179.1967 0.5603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11978 LenP2D= 37384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.36D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00446 0.01061 0.01070 0.01140 0.01353 0.01534 0.01660 0.01838 0.01871 0.01893 0.01929 0.01941 0.01966 0.01982 0.01995 0.02003 0.02028 0.02069 0.02077 0.02081 0.02095 0.02113 0.02137 0.02192 0.02230 0.02360 0.03325 0.08165 0.09894 0.09921 0.09951 0.10097 0.10586 0.10588 0.10602 0.10706 0.15269 0.15728 0.15933 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16007 0.16042 0.16056 0.16093 0.16290 0.17017 0.21945 0.22412 0.22758 0.22801 0.23714 0.24236 0.24500 0.24746 0.24960 0.24999 0.25002 0.25048 0.25363 0.26069 0.26383 0.28905 0.33121 0.33819 0.33904 0.33927 0.33947 0.34191 0.34353 0.34377 0.34383 0.34391 0.34410 0.34465 0.34676 0.34805 0.34886 0.34957 0.35010 0.35111 0.36597 0.37651 0.38589 0.38614 0.38773 0.38939 0.39175 0.39776 0.40443 0.41597 0.42177 0.42938 0.43241 0.45141 0.45530 0.46948 0.47667 0.48289 0.48441 0.48965 0.49235 0.50961 0.53883 0.69660 0.77523 RFO step: Lambda=-8.00715835D-08. 1 2 3 0.00142729 0.00000289 0.00000000 0.00000111 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.62595 2.78813 2.65125 2.77571 2.65681 2.76638 2.65611 2.76611 2.48383 2.68864 2.68455 2.71071 2.70904 2.72019 2.69432 2.69689 2.68271 2.64322 2.06655 2.65908 2.06642 2.69685 2.67582 2.63703 2.06687 2.65680 2.06652 2.06752 2.06722 2.08722 2.07923 2.08275 2.09244 2.09199 2.07910 2.09339 2.07860 2.09309 2.09348 2.07854 2.09340 2.14729 2.04702 2.03786 2.04392 1.99720 2.04114 2.05859 2.14285 2.08147 2.24018 1.96955 2.07156 2.24297 1.96754 2.07259 2.06888 2.13947 2.07423 2.10686 2.02710 2.14915 2.12145 2.02386 2.13784 2.18442 2.00413 2.09463 2.18045 2.01806 2.08465 2.11868 2.05008 2.11441 2.12066 2.09675 2.06575 2.09204 2.07372 2.11743 2.09309 2.07655 2.11352 1.92692 1.94901 1.80972 1.87940 1.93458 1.96471 1.94486 1.94499 1.82920 1.91541 1.91166 1.91589 1.94099 1.83776 1.94083 1.91752 1.90808 1.91772 1.94350 1.83647 1.94264 1.91465 1.90989 1.91547 0.15328 -3.00215 1.03648 -1.05390 3.10947 2.94270 -0.16131 1.18506 -0.96100 -3.03212 0.00407 -3.13280 -1.06837 3.13876 1.06255 0.00717 3.14104 -1.08050 3.12951 1.05580 -3.08765 -3.10849 0.05858 0.42084 -2.78860 0.02575 -3.10128 -3.14039 0.01575 3.10479 -0.02430 -0.01100 -3.14009 -0.01181 3.09363 -3.08212 0.02332 -3.12346 0.02660 -0.04251 3.10755 -3.13974 0.00630 -0.01049 3.13554 3.11079 -0.03906 0.00689 3.14022 -3.13611 0.00053 -0.00792 3.12872 -3.11888 0.03070 0.01369 -3.11992 -3.14103 -0.00015 0.00503 -3.13728 -3.13384 -0.00034 0.00049 3.13400 0.00007 -3.14079 3.13705 -0.00381 -0.01917 3.13068 3.13054 -0.00280 -0.00005 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00007 -0.00007 0.00000 0.00002 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 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 -0.00004 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00004 0.00001 -0.00002 0.00001 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0.00001 0.00001 0.00002 0.00014 -0.00050 -0.00060 0.00081 0.00075 -0.00043 -0.00016 -0.00034 -0.00007 0.00004 -0.00016 -0.00006 -0.00025 0.00021 0.00021 0.00026 0.00027 -0.00015 -0.00020 -0.00020 -0.00026 0.00033 0.00035 0.00010 0.00012 -0.00015 -0.00030 -0.00016 -0.00030 0.00021 0.00016 0.00042 0.00037 0.00008 0.00002 0.00014 0.00007 -0.00018 -0.00018 -0.00013 -0.00012 0.00004 0.00008 0.00010 0.00013 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00006 0.00011 0.00008 -0.00005 0.00000 -0.00005 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00014 -0.00010 0.00003 0.00003 0.00000 0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00001 0.00003 0.00000 -0.00033 0.00013 -0.00003 0.00006 -0.00004 0.00017 -0.00012 -0.00005 -0.00011 0.00008 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00004 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-0.00019 -0.00018 -0.00017 -0.00018 -0.00013 0.00018 0.00018 0.00020 -0.00011 -0.00065 -0.00061 -0.00052 -0.00054 -0.00038 0.00014 -0.00042 0.00011 -0.00017 -0.00021 -0.00013 -0.00017 0.00030 0.00037 0.00032 0.00038 -0.00016 -0.00015 -0.00017 -0.00016 0.00040 0.00047 -0.00006 0.00002 -0.00024 -0.00038 -0.00031 -0.00045 0.00011 0.00010 0.00014 0.00014 -0.00007 -0.00013 -0.00009 -0.00014 -0.00005 -0.00014 -0.00004 -0.00013 0.00016 0.00018 0.00021 0.00023 0.00002 0.00011 -0.00006 0.00003 0.00001 -0.00001 0.00015 0.00013 2.62590 2.78821 2.65119 2.77579 2.65680 2.76637 2.65609 2.76607 2.48398 2.68839 2.68445 2.71074 2.70903 2.72022 2.69438 2.69685 2.68268 2.64323 2.06654 2.65905 2.06642 2.69683 2.67582 2.63708 2.06686 2.65681 2.06653 2.06752 2.06721 2.08723 2.07923 2.08275 2.09242 2.09196 2.07910 2.09339 2.07860 2.09308 2.09347 2.07854 2.09339 2.14711 2.04701 2.03789 2.04394 1.99701 2.04104 2.05843 2.14299 2.08149 2.24025 1.96955 2.07150 2.24278 1.96771 2.07261 2.06888 2.13946 2.07425 2.10682 2.02716 2.14913 2.12148 2.02382 2.13786 2.18441 2.00411 2.09465 2.18045 2.01805 2.08466 2.11864 2.05019 2.11434 2.12069 2.09672 2.06575 2.09205 2.07375 2.11738 2.09305 2.07660 2.11351 1.92687 1.94892 1.80968 1.87955 1.93455 1.96477 1.94479 1.94496 1.82917 1.91544 1.91171 1.91593 1.94099 1.83775 1.94084 1.91752 1.90810 1.91770 1.94350 1.83647 1.94267 1.91465 1.90990 1.91545 0.15691 -2.99902 1.03383 -1.05664 3.10673 2.94113 -0.16295 1.18660 -0.95943 -3.03056 0.00409 -3.13277 -1.06856 3.13858 1.06238 0.00698 3.14091 -1.08031 3.12969 1.05600 -3.08776 -3.10914 0.05797 0.42032 -2.78914 0.02537 -3.10114 -3.14081 0.01586 3.10461 -0.02451 -0.01114 -3.14026 -0.01151 3.09400 -3.08180 0.02370 -3.12361 0.02645 -0.04268 3.10739 -3.13934 0.00677 -0.01055 3.13557 3.11055 -0.03945 0.00658 3.13977 -3.13600 0.00063 -0.00778 3.12885 -3.11895 0.03057 0.01360 -3.12006 -3.14108 -0.00029 0.00499 -3.13741 -3.13368 -0.00016 0.00070 3.13422 0.00009 -3.14068 3.13699 -0.00377 -0.01916 3.13067 3.13069 -0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000015 0.005290 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.894272e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 9 19 10 20 13 21 14 22 6 7 8 9 11 10 12 15 16 13 23 14 24 17 18 17 25 18 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.3896 1.4754 1.403 1.4688 1.4059 1.4639 1.4056 1.4638 1.3144 1.4228 1.4206 1.4344 1.4336 1.4395 1.4258 1.4271 1.4196 1.3987 1.0936 1.4071 1.0935 1.4271 1.416 1.3955 1.0937 1.4059 1.0936 1.0941 1.0939 1.1045 1.1003 1.1021 1.1073 1.107 1.1002 1.1078 1.0999 1.1076 1.1078 1.0999 1.1078 -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 = -0.0001|-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 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 9 10 13 14 6 5 5 5 9 6 6 10 1 1 7 2 2 8 7 7 13 8 8 14 3 3 11 4 4 12 9 9 17 10 10 18 13 13 15 14 14 16 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 22 22 22 22 22 22 19 20 21 22 7 8 9 11 11 10 12 12 7 15 15 8 16 16 13 23 23 14 24 24 11 17 17 12 18 18 17 25 25 18 26 26 15 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 123.0307 117.2856 116.7605 117.1079 114.4313 116.9487 117.9487 122.7761 119.2594 128.3528 112.8471 118.6914 128.5127 112.732 118.7508 118.5383 122.5829 118.8446 120.7144 116.1441 123.1373 121.5502 115.9586 122.4893 125.1582 114.828 120.0132 124.9308 115.6264 119.4414 121.3916 117.4609 121.147 121.5049 120.1349 118.3586 119.8649 118.8154 121.3196 119.9251 118.9777 121.0956 110.4046 111.6701 103.6893 107.6818 110.8436 112.5699 111.4321 111.4394 104.8052 109.745 109.5298 109.7726 111.2105 105.2961 111.2016 109.8657 109.3252 109.877 111.3544 105.2221 111.3053 109.7012 109.4289 109.7486 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 9 9 9 20 20 10 10 10 21 21 13 13 13 22 22 14 14 14 7 6 6 5 5 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 1 1 7 7 2 2 8 8 7 7 23 23 8 8 24 24 3 3 11 11 4 4 12 12 9 9 25 25 10 10 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 19 19 19 10 10 20 20 20 13 13 21 21 21 14 14 22 22 22 6 7 7 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 7 15 29 30 31 8 16 32 33 34 11 17 35 36 37 12 18 38 39 40 8 9 11 10 12 1 15 1 15 13 23 13 23 2 16 2 16 14 24 14 24 17 25 17 25 18 26 18 26 3 17 3 17 4 18 4 18 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 8.7821 -172.0106 59.386 -60.3839 178.1592 168.6044 -9.2423 67.8991 -55.0612 -173.7276 0.2331 -179.496 -61.2131 179.8376 60.8795 0.4105 179.9686 -61.9078 179.3078 60.4926 -176.9094 -178.1036 3.3563 24.1125 -159.7749 1.4756 -177.6905 -179.9313 0.9026 177.8913 -1.3922 -0.6305 -179.914 -0.6765 177.2522 -176.5924 1.3363 -178.9608 1.5243 -2.4354 178.0496 -179.8938 0.3609 -0.6012 179.6534 178.2352 -2.2381 0.3947 179.9215 -179.6857 0.0304 -0.4538 179.2623 -178.6986 1.7589 0.7843 -178.7582 -179.9676 -0.0088 0.2881 -179.753 -179.556 -0.0192 0.028 179.5648 0.0038 -179.954 179.7398 -0.218 -1.0985 179.3748 179.3666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:40OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s7;s8;s3s11;s4s12;s9;s10;s13s15;s14s16;s1;s2;s3;s4;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.271304 0.000000 5.504734 7.441279 0.000000 8.556905 5.531803 9.486293 0.000000 2.957140 2.827796 4.971850 5.834377 0.000000 4.179664 2.829155 5.223390 4.887410 1.252741 0.000000 2.513202 3.984960 3.735474 7.086625 1.430770 2.316296 0.000000 5.034998 2.371536 6.648536 3.717520 2.299153 1.442866 3.633942 0.000000 1.366730 4.483308 4.163290 8.241522 2.429509 3.556340 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13227 0.85939 0.94372 0.88773 1.09478 1.10511 1.25285 0.24266 0.30111 0.42779 1.13228 0.85939 0.93917 0.90957 1.20148 1.04771 1.20117 0.39761 0.21485 0.38127 1.13229 0.85937 0.94392 0.89347 1.16965 1.02431 1.25391 0.37474 0.18905 0.42098 1.13228 0.85939 0.94318 0.89307 1.16887 0.98748 1.29439 0.37742 0.14979 0.45787 1.15982 0.83006 0.89773 0.80590 0.95182 1.00339 0.93228 0.05720 0.17209 0.23061 1.15978 0.83021 0.88820 0.84702 0.93305 1.01583 0.94271 0.04819 0.22005 0.25445 1.17430 0.81395 0.75818 0.35289 0.83824 0.91220 0.86151 0.00920 0.03106 0.20162 1.17433 0.81385 0.76115 0.36948 0.84510 0.92283 0.82714 0.00680 -0.08725 0.20510 1.17440 0.81388 0.77563 0.31956 0.93850 0.80941 0.80288 -0.05375 0.03974 0.16750 1.17435 0.81394 0.76902 0.30695 0.90094 0.80889 0.85669 0.00552 -0.05103 0.20353 1.17422 0.81407 0.74186 0.54128 0.91829 0.92177 0.82841 0.10247 0.17466 0.24542 1.17425 0.81405 0.74332 0.54466 0.90974 0.93043 0.82556 0.12216 0.17673 0.27895 1.17440 0.81399 0.77525 0.28723 0.92127 0.81660 0.82146 -0.07025 -0.05229 0.16021 1.17441 0.81403 0.77667 0.28142 0.90255 0.83379 0.82231 -0.05712 -0.08755 0.18338 1.17434 0.81406 0.75293 0.53424 0.90433 0.92589 0.80454 0.06277 0.12339 0.21712 1.17430 0.81410 0.74931 0.50440 0.91029 0.93744 0.80376 0.01835 0.11803 0.25737 1.17436 0.81406 0.75467 0.53787 0.94883 0.89139 0.79001 0.16792 0.05913 0.19885 1.17432 0.81408 0.74843 0.55441 0.94653 0.89827 0.79577 0.16598 0.06132 0.22676 1.17435 0.81414 0.75507 0.69120 0.71081 0.95707 0.97380 0.05361 0.18593 0.21515 1.17434 0.81428 0.75164 0.67785 0.95288 0.83535 0.86119 0.19463 0.13186 0.13787 1.17432 0.81428 0.75142 0.68060 0.93045 0.78551 0.93708 0.18445 0.10929 0.17164 1.17432 0.81428 0.75135 0.68088 0.94909 0.74334 0.96016 0.19841 0.08888 0.17941 0.51035 0.20773 0.51432 0.22358 0.51239 0.22722 0.51725 0.24891 0.51292 0.22760 0.51342 0.23045 0.51459 0.25142 0.50768 0.21163 0.51900 0.27126 0.51935 0.26320 0.51616 0.25479 0.51478 0.24542 0.51706 0.26025 0.51457 0.24320 0.51646 0.25730 0.51706 0.25991 0.51432 0.24205 0.51707 0.25910 1.6938 1.0659 -1.0312 2.2514 -130.2298 -103.8465 -128.1736 -6.9086 0.4330 3.5789 -9.4798 16.9034 -7.4236 -6.9086 0.4330 3.5789 20.1861 46.4023 -65.9419 42.8852 -13.1406 -29.9345 8.4055 2.6231 -27.9614 30.8790 -8181.9408 -2633.5124 -628.0728 -196.8479 -162.1400 -196.2195 101.6876 -102.6438 69.5820 -1612.8096 -1507.6584 -553.5728 32.9512 36.7028 -79.0873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:40OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s7;s8;s3s11;s4s12;s9;s10;s13s15;s14s16;s1;s2;s3;s4;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.391062 0.000000 5.624694 7.562168 0.000000 8.874634 5.659166 9.119740 0.000000 2.971543 2.757097 4.994735 6.022046 0.000000 4.278834 2.993593 5.106931 4.864327 1.314384 0.000000 2.543817 4.039314 3.784181 7.139223 1.422768 2.301912 0.000000 5.169351 2.443371 6.487247 3.788553 2.331980 1.420601 3.611513 0.000000 1.389594 4.607064 4.251234 8.420184 2.448456 3.609920 1.434444 4.779904 0.000000 5.286098 1.402981 7.596557 4.256772 2.949169 2.574468 4.347555 1.439462 5.243866 0.000000 3.803754 5.125667 2.489544 7.261386 2.507528 2.743384 1.433561 4.160407 2.474445 5.183268 0.000000 6.457984 3.737477 6.956599 2.494089 3.548580 2.371456 4.656249 1.425775 5.941660 2.464857 4.880784 0.000000 4.229400 6.374554 1.405922 8.581563 3.777310 4.141372 2.461677 5.558400 2.849532 6.546667 1.398730 6.247699 0.000000 7.582647 4.256450 8.344681 1.405551 4.771384 3.695225 5.982067 2.472316 7.207228 2.854310 6.278934 1.407124 7.650099 0.000000 2.345278 5.986978 3.679334 9.588062 3.749534 4.764353 2.462456 6.046003 1.427133 6.611639 2.821638 7.113181 2.442800 8.437365 0.000000 6.627527 2.475653 8.880933 3.688627 4.345453 3.819662 5.747646 2.461528 6.652536 1.419630 6.514060 2.809007 7.895115 2.442922 8.027521 0.000000 3.654632 6.743121 2.387094 9.668405 4.266433 4.982886 2.844777 6.374299 2.461441 7.167780 2.447453 7.251295 1.427109 8.636744 1.395456 8.570864 0.000000 7.652244 3.759569 9.216528 2.387916 5.089061 4.259584 6.439161 2.849463 7.510115 2.465348 6.982951 2.437977 8.379508 1.415984 8.837675 1.405919 9.222585 0.000000 1.475416 3.408593 6.678604 8.152999 2.800874 4.041378 3.094428 4.553439 2.518519 4.371175 4.517950 5.882323 5.276484 6.823052 3.744873 5.590330 4.961303 6.694335 0.000000 5.254679 1.468845 8.869538 6.458848 4.162479 4.444945 5.351813 3.765577 5.714733 2.452605 6.479697 4.906102 7.664869 5.112918 7.054829 2.850055 7.916734 4.251187 4.154769 0.000000 6.535867 7.674211 1.463908 8.337570 5.231071 4.965115 4.308500 6.218059 5.149126 7.459506 2.875164 6.408438 2.443982 7.734937 4.884929 8.616211 3.724306 8.746850 7.381600 9.022514 0.000000 9.182525 6.520065 8.599505 1.463761 6.283047 5.038212 7.185587 4.307632 8.539441 5.151164 7.042773 2.882125 8.256281 2.448089 9.565478 4.890016 9.453510 3.723392 8.651550 7.511429 7.667180 0.000000 4.683923 5.121920 2.815835 6.426594 2.694333 2.375631 2.152334 3.701909 3.439914 4.902160 1.093569 4.162264 2.196509 5.555761 3.914021 6.121387 3.460447 6.401917 5.169378 6.518048 2.609286 6.106582 0.000000 6.668818 4.582955 6.336313 2.808756 3.746722 2.477727 4.585982 2.143238 5.955264 3.432090 4.510081 1.093501 5.796630 2.197438 6.980495 3.901356 6.925815 3.447363 6.297849 5.852194 5.647780 2.604716 3.652750 0.000000 2.488016 6.602516 4.559289 10.543788 4.607357 5.721880 3.440430 6.936350 2.161619 7.367779 3.915176 8.067051 3.444329 9.356716 1.093743 8.772550 2.173121 9.667823 3.955255 7.534730 5.857832 10.575570 5.007151 7.992389 0.000000 7.030053 2.734720 9.761186 4.539942 5.079125 4.740704 6.479029 3.458500 7.234885 2.184030 7.360703 3.902284 8.715625 3.423432 8.630726 1.093556 9.285801 2.152444 5.876776 2.512044 9.571672 5.840726 7.053688 4.994772 9.289896 0.000000 4.520494 7.811881 2.564501 10.675201 5.360390 6.049212 3.938664 7.449317 3.459157 8.255871 3.428142 8.286220 2.176879 9.680041 2.175216 9.658459 1.094085 10.297974 5.902904 8.952154 4.024579 10.390882 4.359201 7.905108 2.529900 10.370837 0.000000 8.669469 4.654095 10.279323 2.572643 6.171344 5.351786 7.529901 3.943287 8.581083 3.459619 8.070523 3.423402 9.465979 2.168536 9.919837 2.182179 10.316478 1.093926 7.644969 4.899239 9.760887 4.032189 7.465659 4.350708 10.735244 2.490454 11.391780 0.000000 2.129111 3.528857 6.715469 7.610036 2.683595 3.779988 3.134294 4.228062 2.837997 4.190740 4.496205 5.425330 5.352245 6.348244 4.091971 5.349029 5.186573 6.311813 1.104510 4.444118 7.314211 8.057157 5.040120 5.798264 4.414151 5.732161 6.156569 7.254206 0.000000 2.141581 2.411180 6.770463 7.535297 2.428327 3.555314 3.064395 3.888450 2.861916 3.521471 4.472180 5.286865 5.398404 6.159397 4.192857 4.746169 5.283697 5.929332 1.100280 3.145422 7.326860 8.135601 4.972423 5.818094 4.552549 4.995341 6.281669 6.873787 1.780110 0.000000 2.039910 4.076888 7.591791 9.041042 3.894597 5.118441 4.138434 5.524043 3.349062 5.159632 5.544006 6.856391 6.186826 7.702587 4.368113 6.261092 5.690784 7.438938 1.102142 4.501886 8.385051 9.617274 6.246233 7.331909 4.316240 6.386956 6.538510 8.323413 1.816852 1.831993 0.000000 5.751976 2.138254 9.657469 6.523721 4.770489 5.038347 6.024494 4.211664 6.340343 2.825470 7.210644 5.225466 8.422975 5.240797 7.719098 2.865597 8.647319 4.220555 4.469834 1.107272 9.808486 7.672465 7.243532 6.228346 8.152475 2.273053 9.694439 4.719501 4.594487 3.614915 4.675562 0.000000 6.128321 2.138161 9.251380 6.326198 4.777787 4.839996 5.957798 4.039386 6.450866 2.734660 6.938035 5.010429 8.137374 5.055144 7.747452 2.811441 8.497710 4.105819 5.147040 1.107033 9.284189 7.438514 6.856886 5.982586 8.283208 2.356976 9.522317 4.638084 5.459064 4.089096 5.538862 1.811022 0.000000 4.801281 2.047896 8.825320 7.471739 4.326655 4.875124 5.312366 4.477013 5.420258 3.324150 6.515578 5.741453 7.570850 6.100922 6.678164 3.923076 7.641195 5.322083 3.786421 1.100213 9.138907 8.453784 6.719378 6.607090 7.030365 3.605617 8.625596 5.997106 4.324711 2.801152 3.962668 1.803059 1.805558 0.000000 6.547990 7.486195 2.131579 7.666907 4.994923 4.598454 4.224659 5.793617 5.195439 7.126280 2.856984 5.835286 2.762693 7.146924 5.113133 8.224852 4.091650 8.244785 7.252091 8.897874 1.107776 6.911559 2.395990 4.983005 6.123129 9.228654 4.522087 9.241250 7.021747 7.233945 8.286727 9.592071 9.204279 9.114461 0.000000 7.521522 8.756579 2.049997 9.162093 6.330399 6.043750 5.378029 7.265010 6.132076 8.521935 3.948893 7.368548 3.326210 8.657327 5.711580 9.647554 4.436966 9.718722 8.431577 10.092494 1.099948 8.385048 3.702420 6.550190 6.609247 10.613129 4.497756 10.708540 8.372095 8.400421 9.414877 10.893057 10.321695 10.199741 1.806982 0.000000 6.542508 7.169778 2.131347 7.860862 4.974272 4.592102 4.218815 5.754670 5.191255 6.939488 2.855208 5.950525 2.760091 7.231874 5.106304 8.052703 4.084842 8.191410 7.291161 8.458300 1.107618 7.278353 2.391403 5.263097 6.116107 8.985167 4.513988 9.187401 7.306634 7.074676 8.315427 9.304442 8.609257 8.598667 1.807230 1.806977 0.000000 9.040515 6.510935 7.959771 2.133264 6.090394 4.787366 6.872500 4.236824 8.278504 5.206160 6.567576 2.874169 7.725982 2.775309 9.220979 5.119143 8.993754 4.092575 8.650405 7.552364 6.935357 1.107822 5.559547 2.395703 10.267094 6.109421 9.894146 4.526916 8.155639 8.093477 9.665096 7.868326 7.412114 8.434120 6.262006 7.605490 6.462737 0.000000 10.269165 7.522682 9.548081 2.048870 7.379799 6.138100 8.276005 5.377551 9.629781 6.134688 8.095660 3.955314 9.276752 3.327748 10.642146 5.718665 10.497859 4.436701 9.713095 8.437278 8.544582 1.099917 7.138570 3.698189 11.655146 6.588809 11.414921 4.506813 9.092716 9.198584 10.661943 8.539554 8.311203 9.415068 7.767890 9.190357 8.168442 1.805172 0.000000 8.738270 6.504969 8.173313 2.132624 5.945416 4.770976 6.774350 4.207994 8.087191 5.188232 6.633274 2.859355 7.811275 2.764453 9.079302 5.111380 8.970631 4.085420 8.242012 7.612445 7.308895 1.107778 5.751616 2.392564 10.072051 6.106217 9.893773 4.525495 7.549752 7.854405 9.208347 7.733698 7.698728 8.507156 6.451046 8.040638 7.069653 1.808557 1.805661 0.000000 0.3651729 0.1592248 0.1158562 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11954 LenP2D= 37233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.31D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.18775933563 -1029.21050630599 -0.022746970365 -1029.27228298415 -0.061776678157 -1029.06958844660 0.202694537550 -1029.44546941143 -0.375880964830 -1029.44847212356 -0.003002712127 -1029.45800342852 -0.009531304961 -1029.45897937145 -0.000975942929 -1029.45903850437 -0.000059132920 -1029.45904946148 -0.000010957115 -1029.45905678084 -0.000007319358 -1029.45906518888 -0.000008408041 -1029.45906254559 0.000002643287 -1029.45906581703 -0.000003271432 -1029.45906595144 -0.000000134415 -1029.45906595442 -0.000000002979 -1029.45906595477 -0.000000000356 -1029.45906595485 -0.000000000080 -1029.45906595485 0.000000000004 -1029.45906595 19 1.025681338335e+03 -5.880686867918e+03 2.087586436537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.66410524e-01 4.19369863e-01 -4.05691566e-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 8 8 8 8 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 0.000457070 -0.005206221 0.002125999 -0.008509937 -0.002410697 -0.000790647 -0.008124982 0.003914685 -0.001878491 0.009760098 0.005820614 0.002420026 -0.031377016 -0.044777559 0.027097905 0.029489308 0.042749279 -0.025617315 0.016203836 0.007163704 -0.002241219 -0.010295685 0.004214451 0.001869442 -0.020005083 -0.007063876 0.003757157 -0.007998882 0.003301235 0.005947719 0.005575018 0.005322468 -0.003396842 0.000094841 0.003333236 -0.002577293 -0.013058810 -0.004635263 0.001273300 0.010295303 -0.006251006 0.000108085 0.002523181 -0.003591118 0.001266384 0.000104334 -0.006670346 -0.002747469 -0.001929749 0.003395368 -0.001814921 0.001121492 0.000771260 -0.000430549 0.000831745 -0.012759846 0.002155845 -0.011547640 -0.005025008 0.003552248 -0.013589782 0.001440891 -0.001207833 0.014147047 -0.000228155 0.000592741 0.003803746 0.001026256 -0.000454562 -0.003074032 0.002765774 -0.000529342 0.000687142 -0.001655799 0.000641305 0.002058329 -0.003346588 -0.000770172 -0.002115648 0.001168568 -0.000344222 0.002836667 0.001410499 0.000288309 0.005720125 0.001544342 0.001598877 0.004814831 0.002178934 0.001763662 0.005926562 -0.005123114 0.003261176 0.006526502 -0.007591639 -0.000859297 0.004416695 0.001226318 -0.007235594 0.003108072 -0.006943171 -0.004846787 0.006454013 0.005908193 0.003452852 0.003980602 0.006916305 -0.002911206 0.006712435 0.001255337 -0.005957709 -0.005977766 0.005791733 -0.004270951 -0.003565623 0.007504721 0.001757918 -0.006478362 0.003155236 0.005951473 0.044777559 0.009412960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.47933795483 -1029.47935225287 -0.000014298036 -1029.47935211057 0.000000142299 -1029.47935250891 -0.000000398337 -1029.47935257752 -0.000000068611 -1029.47935259078 -0.000000013261 -1029.47935259171 -0.000000000930 -1029.47935259202 -0.000000000308 -1029.47935259208 -0.000000000059 -1029.47935259 9 1.024650250487e+03 -5.844565615144e+03 2.070206325664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798474 -18.791503 -18.789136 -18.788017 -14.026385 -14.025314 -9.970506 -9.967662 -9.963428 -9.959657 -9.955712 -9.950596 -9.946196 -9.940881 -9.933917 -9.928561 -9.914566 -9.911449 -9.908735 -9.908110 -9.905195 -9.898752 -0.973747 -0.966986 -0.963356 -0.961929 -0.926755 -0.789915 -0.772703 -0.729348 -0.690855 -0.687992 -0.678927 -0.656371 -0.641869 -0.638138 -0.614663 -0.595029 -0.559853 -0.548090 -0.527314 -0.511642 -0.488463 -0.471770 -0.459744 -0.455840 -0.448194 -0.445902 -0.419023 -0.415130 -0.411764 -0.408390 -0.402935 -0.397607 -0.392468 -0.389113 -0.380994 -0.374952 -0.371316 -0.367667 -0.360709 -0.353008 -0.345854 -0.339331 -0.325314 -0.323109 -0.310361 -0.303722 -0.298610 -0.288426 -0.283613 -0.279484 -0.268540 -0.252327 -0.244193 -0.234865 -0.212242 -0.182842 -0.172627 -0.163103 -0.103385 -0.034576 -0.022405 -0.013157 0.003616 0.032427 0.044283 0.047495 0.053138 0.081229 0.091295 0.095519 0.096440 0.104984 0.108615 0.117452 0.127683 0.134185 0.147248 0.154296 0.159205 0.161829 0.162752 0.166717 0.167830 0.170673 0.171839 0.175059 0.179574 0.186401 0.190841 0.194211 0.196886 0.208300 0.210640 0.222262 0.231008 0.234688 0.237895 0.240943 0.247928 0.249426 0.269905 0.274357 0.279054 0.281693 0.287357 0.287474 0.288769 0.297266 0.301208 0.302467 0.307082 0.313444 0.315522 0.331378 0.340745 0.344938 0.354417 0.357581 0.367232 0.369777 0.375420 0.381476 0.385098 0.388939 0.400226 0.403799 0.410025 0.412574 0.413898 0.416682 0.420725 0.426474 0.430415 0.437024 0.440958 0.443223 0.454465 0.457514 0.481066 0.499997 0.502702 0.507569 0.519439 0.538879 0.563060 0.577162 0.595481 0.608197 0.619762 0.630030 0.633732 0.639309 0.645424 0.651663 0.670970 0.674565 0.696660 0.700322 0.752181 0.762251 0.772508 0.782642 0.793528 0.799480 0.816203 0.817191 0.827943 0.839539 0.852638 0.861093 0.886666 0.903834 0.932596 0.940745 0.950389 0.972097 0.984718 0.991334 1.005687 1.025368 1.032312 1.035272 1.046876 1.053040 1.055444 1.060238 1.074016 1.078244 1.085606 1.100803 1.107048 1.117366 1.124044 1.155349 1.167025 1.172116 1.199110 1.228419 1.241284 1.274344 1.292142 1.303459 1.343189 1.350051 1.433342 1.461606 1.494436 1.569754 1.749828 1.779008 1.826505 1.833164 22.257332 22.270329 22.509456 22.512211 22.515919 22.532197 22.543708 22.570326 22.585378 22.590879 22.649097 22.660056 22.700934 22.704622 22.776133 22.783069 31.497227 31.615217 41.545582 41.550609 41.574309 41.579306 29.116220 29.116583 29.116426 29.116526 22.045220 22.045324 15.956678 15.956453 15.956638 15.956525 15.958188 15.958369 15.958345 15.954251 15.954120 15.957776 15.954582 15.954411 15.954578 15.953319 15.954392 15.953278 2.518299 2.537227 2.530768 2.550654 2.124386 1.650095 1.612445 1.734247 1.758837 1.746309 1.679160 1.622742 1.646625 1.718090 1.743546 1.742374 1.556325 1.481401 1.661995 1.745447 1.473307 1.653071 1.600992 1.741390 1.453613 1.391970 1.183651 1.526133 1.163124 1.162418 1.286130 1.249325 1.330143 1.316988 1.292089 1.435318 1.368653 1.356660 1.364848 1.547477 1.116868 1.535985 1.393105 1.405849 1.720186 1.669892 1.528001 2.146588 2.134587 2.114434 2.118271 1.772316 1.633192 1.731916 1.388381 1.877489 1.937862 1.993732 1.818952 1.487664 1.684950 1.824217 1.861463 1.916400 1.908577 1.935864 1.979781 1.229886 1.224074 1.309627 1.429412 1.640886 1.817981 1.834178 1.424335 1.359290 1.501549 1.459077 1.538054 1.560239 1.656637 1.703037 1.211888 1.673757 1.193797 1.900656 1.569045 1.814036 1.604174 1.558258 1.512715 1.372130 1.712954 1.317441 1.124203 1.172140 1.552447 1.881668 1.817585 1.510961 1.653302 1.575891 1.708283 1.692378 1.436170 1.671690 1.304182 2.072260 1.878601 2.084055 1.542114 1.632279 2.051632 1.439328 1.743177 1.856895 1.410497 1.655450 1.418458 1.642253 1.555601 1.952158 1.611970 2.086680 1.674773 2.053608 2.039787 2.046805 1.931259 1.927986 2.088892 2.031093 2.062721 2.105268 2.072416 1.975365 1.915783 1.817169 2.166865 2.041587 1.613868 2.323698 1.546374 2.131681 1.943799 2.867961 2.813765 2.493285 2.503532 2.183385 2.195546 2.398205 2.430830 2.220166 2.318437 2.243467 2.319991 2.738155 2.346638 2.527551 2.442208 2.507207 2.731902 2.698052 2.631923 2.573182 2.702069 2.751171 2.954584 2.918389 2.755703 2.754452 2.756025 2.797402 2.868733 2.850100 2.830957 2.885000 2.760468 2.715509 2.735508 2.719692 2.531640 2.600702 2.532936 2.625315 2.662807 2.681037 2.684049 2.889423 2.892081 2.925823 2.820391 2.790268 2.934042 2.875495 2.802466 2.894337 2.851991 2.736536 2.867589 2.760685 2.908094 2.816987 3.130099 2.955598 3.982515 4.236253 5.339075 5.328987 5.462110 5.433314 57.411000 57.412922 57.390594 57.391041 57.391406 57.398235 57.409445 57.402461 57.406171 57.402846 57.397426 57.398699 57.397455 57.397561 57.382518 57.383387 80.093488 80.041788 105.843720 105.842910 105.839345 105.839269 1.024650250487D+03 PT6588.500S 2017-12-15T02:25:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O 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 -0.247410 -0.284490 -0.261708 -0.263748 -0.040898 -0.139501 0.046841 0.161476 0.212243 0.211181 -0.462455 -0.519862 0.352123 0.356099 -0.313608 -0.287348 -0.337088 -0.385882 -0.531140 -0.531888 -0.539046 -0.540114 0.281915 0.262098 0.260390 0.233835 0.259476 0.256128 0.233993 0.280688 0.209742 0.217452 0.229056 0.239800 0.222687 0.242232 0.226234 0.223031 0.243631 0.223832 0.00000 -14.02531 -9.97051 -9.96766 -9.96343 -9.95966 -9.95571 -9.95060 -9.94620 -9.94088 -9.93392 -9.92856 -9.91457 -9.91145 -9.90873 -9.90811 -9.90519 -9.89875 -0.97375 -0.96699 -0.96336 -0.96193 -0.92676 -0.78991 -0.77270 -0.72935 -0.69085 -0.68799 -0.67893 -0.65637 -0.64187 -0.63814 -0.61466 -0.59503 -0.55985 -0.54809 -0.52731 -0.51164 -0.48846 -0.47177 -0.45974 -0.45584 -0.44819 -0.44590 -0.41902 -0.41513 -0.41176 -0.40839 -0.40294 -0.39761 -0.39247 -0.38911 -0.38099 -0.37495 -0.37132 -0.36767 -0.36071 -0.35301 -0.34585 -0.33933 -0.32531 -0.32311 -0.31036 -0.30372 -0.29861 -0.28843 -0.28361 -0.27948 -0.26854 -0.25233 -0.24419 -0.23486 -0.21224 -0.18284 -0.17263 -0.16310 -0.10339 -0.03458 -0.02240 -0.01316 0.00362 0.03243 0.04428 0.04750 0.05314 0.08123 0.09130 0.09552 0.09644 0.10498 0.10861 0.11745 0.12768 0.13419 0.14725 0.15430 0.15921 0.16183 0.16275 0.16672 0.16783 0.17067 0.17184 0.17506 0.17957 0.18640 0.19084 0.19421 0.19689 0.20830 0.21064 0.22226 0.23101 0.23469 0.23790 0.24094 0.24793 0.24943 0.26991 0.27436 0.27905 0.28169 0.28736 0.28747 0.28877 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13230 0.85941 0.94281 0.89616 1.10087 1.07290 1.26112 0.27311 0.28359 0.44288 1.13235 0.85931 0.94676 0.91083 1.17379 0.98322 1.26524 0.36841 0.17300 0.43978 1.13234 0.85935 0.94542 0.90339 1.15951 0.98240 1.28574 0.36778 0.17525 0.45648 1.13233 0.85936 0.94479 0.90358 1.15999 0.96274 1.30656 0.37738 0.15286 0.47188 1.15994 0.82994 0.90089 0.85511 0.94012 1.08646 0.81784 0.06196 0.14158 0.27485 1.15988 0.83005 0.89459 0.84907 0.93393 1.08073 0.84537 0.07506 0.18992 0.28463 1.17434 0.81394 0.75963 0.37691 0.84393 0.90822 0.84004 -0.00995 0.02857 0.23151 1.17436 0.81391 0.76188 0.37733 0.84965 0.91228 0.82304 0.03161 -0.06028 0.21636 1.17446 0.81391 0.77427 0.34110 0.94121 0.78187 0.80110 -0.05328 0.02978 0.18196 1.17443 0.81397 0.77049 0.32315 0.90478 0.79597 0.83324 -0.00131 -0.05936 0.19221 1.17426 0.81407 0.74299 0.55399 0.92015 0.91895 0.81126 0.07202 0.15028 0.26284 1.17431 0.81402 0.74656 0.56043 0.91247 0.92622 0.79929 0.11650 0.17028 0.27778 1.17444 0.81400 0.77294 0.31370 0.92773 0.79425 0.81643 -0.07466 -0.06866 0.18535 1.17443 0.81405 0.77341 0.30217 0.90505 0.81421 0.82389 -0.06021 -0.09768 0.19677 1.17435 0.81409 0.75186 0.54067 0.90437 0.92931 0.79221 0.07637 0.09862 0.23387 1.17432 0.81413 0.74793 0.52400 0.90104 0.93353 0.80350 0.01631 0.09901 0.28117 1.17438 0.81409 0.75394 0.54810 0.94380 0.89801 0.77484 0.15861 0.04102 0.22353 1.17435 0.81408 0.74926 0.56765 0.94506 0.89720 0.78070 0.16223 0.05404 0.23368 1.17438 0.81421 0.75289 0.69351 0.72607 0.93415 0.96375 0.07011 0.18258 0.21083 1.17435 0.81430 0.74822 0.68953 0.91522 0.78735 0.93111 0.18848 0.12117 0.17379 1.17435 0.81432 0.74834 0.68693 0.89047 0.79263 0.95175 0.16886 0.12223 0.18534 1.17435 0.81432 0.74822 0.68726 0.92230 0.75576 0.95682 0.18988 0.10068 0.18572 0.50699 0.20391 0.51098 0.22577 0.51111 0.23342 0.51565 0.24323 0.51119 0.23482 0.51131 0.23761 0.51091 0.26198 0.50646 0.20785 0.51489 0.27476 0.51202 0.26732 0.51092 0.26030 0.51291 0.24245 0.51154 0.26670 0.51335 0.24477 0.51141 0.26469 0.51178 0.26750 0.51317 0.24273 0.51154 0.26590 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 O O O O 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 -0.265155 -0.252685 -0.267670 -0.271477 -0.068695 -0.143237 0.032861 0.099861 0.213614 0.252432 -0.420805 -0.497852 0.344468 0.353920 -0.315735 -0.294920 -0.330299 -0.378244 -0.522491 -0.543526 -0.535214 -0.535301 0.289107 0.263244 0.255471 0.241121 0.253988 0.251081 0.227111 0.285687 0.210346 0.220656 0.228789 0.244641 0.221755 0.241876 0.223906 0.220715 0.244100 0.222558 0.00000 1.01536795e+00 1.85514250e-01 -2.07871530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5808 0.4715 -0.5284 2.6762 -131.5746 -100.0208 -130.4294 -9.1933 -0.7684 1.5427 -10.8996 20.6541 -9.7545 -9.1933 -0.7684 1.5427 37.2596 42.7323 -52.6839 56.2487 -35.9340 -25.4247 11.7903 -0.9810 -21.1596 22.7264 -8007.3491 -2937.1729 -420.1803 -239.0263 -68.1237 -250.1893 98.3279 0.8981 78.2613 -1722.3857 -1469.8994 -615.6298 52.2841 46.1413 -79.3692 0 -1029.4793526 7.282E-9 2.463E-5 -8.1036209,15.3558483,-7.2522274,-6.8350129,-0.5712725,1.1469509 C01 [X(C16H18N2O4)] 1.0153679 0.1855143 -0.2078715 @ 0.000009273 0.000032441 -0.000051376 -0.000000755 0.000036323 0.000052980 0.000006277 -0.000011645 0.000007379 -0.000011751 -0.000006938 -0.000004302 -0.000089868 -0.000086302 -0.000008519 0.000079642 0.000052484 0.000009484 0.000118268 0.000007233 -0.000011505 -0.000095879 -0.000048613 -0.000012421 -0.000018974 -0.000044436 0.000039896 -0.000012367 -0.000012083 -0.000020737 -0.000019404 0.000010766 0.000009452 0.000039165 0.000034602 -0.000011179 0.000005710 0.000017846 -0.000009497 -0.000008078 0.000023643 0.000006914 -0.000004279 -0.000004751 -0.000001215 -0.000000841 0.000019867 0.000005762 -0.000010848 -0.000010711 -0.000003149 0.000017837 -0.000011127 0.000000470 0.000014232 0.000005904 0.000025123 0.000019136 -0.000020222 -0.000032152 -0.000000990 -0.000004834 0.000001334 0.000000605 -0.000003762 -0.000002436 -0.000007883 0.000004299 -0.000005449 -0.000005886 -0.000001340 0.000008521 0.000000437 0.000001174 -0.000002179 -0.000002699 -0.000006179 0.000007626 -0.000000270 0.000000324 0.000000439 -0.000000840 0.000001736 0.000003586 -0.000000334 0.000002550 -0.000007062 -0.000005494 0.000001049 -0.000004398 -0.000000820 0.000001229 -0.000000609 -0.000006682 -0.000000070 0.000001361 0.000005249 0.000008892 0.000003811 -0.000001025 0.000003724 -0.000004043 -0.000001649 0.000000868 0.000001941 -0.000000510 0.000000326 -0.000001221 -0.000001377 0.000000274 -0.000001939 -0.000002703 0.000000172 0.000001770 -0.000002432 0.000002494 0.000002656 -0.000001196 0.000002791 0.000004884 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:40OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s7;s8;s3s11;s4s12;s9;s10;s13s15;s14s16;s1;s2;s3;s4;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000232971 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:40OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s7;s8;s3s11;s4s12;s9;s10;s13s15;s14s16;s1;s2;s3;s4;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20825.inp" -scrdir="/scratch/" chk=000232971-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232971 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000042 0.027609 0.008638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.962264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1720.2296595671 256 600 256 80 80 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 40 40 40 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 0 284.1821999999998 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2.477726 4.585981 2.143238 5.955263 3.432090 4.510081 1.093501 5.796629 2.197438 6.980495 3.901356 6.925815 3.447364 6.297849 5.852195 5.647780 2.604717 3.652750 0.000000 2.488016 6.602516 4.559290 10.543788 4.607357 5.721881 3.440431 6.936349 2.161619 7.367779 3.915176 8.067051 3.444329 9.356716 1.093743 8.772549 2.173121 9.667823 3.955256 7.534731 5.857832 10.575571 5.007151 7.992389 0.000000 7.030053 2.734720 9.761186 4.539942 5.079125 4.740704 6.479029 3.458501 7.234885 2.184030 7.360704 3.902285 8.715625 3.423432 8.630726 1.093556 9.285801 2.152443 5.876776 2.512044 9.571672 5.840726 7.053688 4.994772 9.289897 0.000000 4.520494 7.811882 2.564501 10.675202 5.360390 6.049212 3.938664 7.449317 3.459157 8.255871 3.428142 8.286220 2.176879 9.680041 2.175216 9.658459 1.094086 10.297974 5.902905 8.952155 4.024580 10.390883 4.359201 7.905108 2.529900 10.370838 0.000000 8.669469 4.654095 10.279323 2.572643 6.171344 5.351785 7.529900 3.943287 8.581082 3.459618 8.070523 3.423402 9.465978 2.168536 9.919837 2.182179 10.316478 1.093925 7.644969 4.899238 9.760886 4.032189 7.465659 4.350709 10.735244 2.490454 11.391780 0.000000 2.129111 3.528857 6.715469 7.610036 2.683595 3.779988 3.134294 4.228061 2.837997 4.190740 4.496205 5.425330 5.352245 6.348244 4.091971 5.349029 5.186572 6.311813 1.104510 4.444118 7.314210 8.057157 5.040120 5.798264 4.414151 5.732161 6.156570 7.254205 0.000000 2.141581 2.411180 6.770463 7.535297 2.428326 3.555314 3.064395 3.888450 2.861915 3.521471 4.472180 5.286865 5.398404 6.159397 4.192857 4.746169 5.283697 5.929332 1.100280 3.145422 7.326859 8.135601 4.972422 5.818094 4.552548 4.995342 6.281669 6.873786 1.780110 0.000000 2.039910 4.076888 7.591792 9.041042 3.894597 5.118441 4.138435 5.524043 3.349062 5.159632 5.544007 6.856391 6.186826 7.702588 4.368114 6.261091 5.690784 7.438938 1.102142 4.501886 8.385051 9.617275 6.246234 7.331909 4.316240 6.386957 6.538510 8.323412 1.816853 1.831994 0.000000 5.751976 2.138254 9.657470 6.523722 4.770490 5.038347 6.024494 4.211664 6.340343 2.825471 7.210645 5.225467 8.422976 5.240797 7.719098 2.865597 8.647319 4.220554 4.469835 1.107272 9.808486 7.672465 7.243532 6.228346 8.152475 2.273053 9.694440 4.719501 4.594487 3.614915 4.675563 0.000000 6.128321 2.138161 9.251380 6.326199 4.777788 4.839996 5.957798 4.039386 6.450866 2.734660 6.938035 5.010429 8.137375 5.055144 7.747452 2.811441 8.497710 4.105818 5.147040 1.107032 9.284190 7.438515 6.856886 5.982586 8.283208 2.356976 9.522318 4.638084 5.459063 4.089096 5.538862 1.811021 0.000000 4.801281 2.047896 8.825321 7.471739 4.326654 4.875124 5.312366 4.477013 5.420258 3.324149 6.515578 5.741453 7.570850 6.100921 6.678164 3.923075 7.641195 5.322082 3.786421 1.100212 9.138906 8.453783 6.719378 6.607089 7.030366 3.605616 8.625596 5.997105 4.324712 2.801152 3.962668 1.803059 1.805557 0.000000 6.547989 7.486195 2.131580 7.666907 4.994923 4.598454 4.224659 5.793617 5.195439 7.126280 2.856984 5.835285 2.762692 7.146924 5.113133 8.224852 4.091649 8.244785 7.252091 8.897873 1.107777 6.911559 2.395990 4.983004 6.123129 9.228654 4.522087 9.241250 7.021747 7.233945 8.286727 9.592071 9.204279 9.114461 0.000000 7.521522 8.756579 2.049997 9.162094 6.330399 6.043751 5.378029 7.265010 6.132076 8.521935 3.948892 7.368548 3.326210 8.657327 5.711580 9.647554 4.436965 9.718722 8.431577 10.092494 1.099948 8.385049 3.702421 6.550190 6.609248 10.613129 4.497756 10.708540 8.372095 8.400421 9.414878 10.893057 10.321696 10.199741 1.806983 0.000000 6.542507 7.169779 2.131347 7.860862 4.974272 4.592102 4.218815 5.754670 5.191256 6.939488 2.855207 5.950524 2.760091 7.231874 5.106304 8.052703 4.084842 8.191410 7.291161 8.458301 1.107617 7.278354 2.391403 5.263097 6.116107 8.985167 4.513989 9.187400 7.306634 7.074676 8.315427 9.304442 8.609257 8.598667 1.807231 1.806977 0.000000 9.040515 6.510935 7.959771 2.133265 6.090395 4.787366 6.872500 4.236824 8.278504 5.206160 6.567576 2.874169 7.725981 2.775309 9.220980 5.119143 8.993754 4.092576 8.650405 7.552364 6.935357 1.107823 5.559547 2.395704 10.267095 6.109422 9.894147 4.526916 8.155639 8.093477 9.665097 7.868326 7.412115 8.434120 6.262005 7.605490 6.462737 0.000000 10.269165 7.522682 9.548082 2.048870 7.379800 6.138100 8.276005 5.377552 9.629781 6.134688 8.095660 3.955314 9.276752 3.327748 10.642146 5.718665 10.497859 4.436701 9.713095 8.437277 8.544582 1.099917 7.138571 3.698190 11.655146 6.588809 11.414922 4.506814 9.092715 9.198584 10.661943 8.539554 8.311203 9.415068 7.767890 9.190358 8.168442 1.805172 0.000000 8.738270 6.504969 8.173313 2.132624 5.945417 4.770976 6.774350 4.207995 8.087191 5.188232 6.633275 2.859354 7.811275 2.764453 9.079302 5.111380 8.970631 4.085421 8.242013 7.612445 7.308896 1.107778 5.751617 2.392564 10.072051 6.106216 9.893773 4.525495 7.549752 7.854405 9.208347 7.733698 7.698728 8.507155 6.451046 8.040639 7.069653 1.808558 1.805661 0.000000 C16H18N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:40OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s7;s8;s3s11;s4s12;s9;s10;s13s15;s14s16;s1;s2;s3;s4;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3651728 0.1592248 0.1158562 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= 14196 NPrTT= 72906 LenC2= 11954 LenP2D= 37233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.31D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.22449621584 -1029.30808590450 -0.083589688662 -1029.32048286991 -0.012396965412 -1028.67285568370 0.647627186214 -1029.41642591013 -0.743570226433 -1029.46697577231 -0.050549862181 -1029.47703171869 -0.010055946379 -1029.47892647369 -0.001894754993 -1029.47920557554 -0.000279101849 -1029.47928090540 -0.000075329868 -1029.47928509972 -0.000004194315 -1029.47932651752 -0.000041417801 -1029.47933447870 -0.000007961175 -1029.47933263010 0.000001848599 -1029.47933473793 -0.000002107836 -1029.47933481606 -0.000000078127 -1029.47933481907 -0.000000003012 -1029.47933481915 -0.000000000083 -1029.47933481919 -0.000000000035 -1029.47933482 19 1.024650357506e+03 -5.844565837511e+03 2.070206485618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.22D+03 3.11D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 4.60D+02 2.40D+00. 120 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.18D+00 1.13D-01. 120 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.13D-03 3.16D-03. 87 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.99D-07 2.76D-05. 12 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.17D-11 3.82D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 4.03D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.268 -5.454 259.750 -6.293 1.203 110.239 899.411 -56.460 500.135 -29.551 8.684 176.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5158.400S 2017-12-15T02:47:55.000+01:00 -18.79847 -18.79150 -18.78913 -18.78801 -14.02638 -14.02531 -9.97051 -9.96766 -9.96343 -9.95965 -9.95571 -9.95060 -9.94620 -9.94089 -9.93391 -9.92856 -9.91457 -9.91146 -9.90872 -9.90811 -9.90519 -9.89874 -0.97375 -0.96699 -0.96335 -0.96193 -0.92675 -0.78992 -0.77270 -0.72935 -0.69085 -0.68799 -0.67893 -0.65637 -0.64187 -0.63814 -0.61466 -0.59503 -0.55985 -0.54809 -0.52731 -0.51164 -0.48846 -0.47177 -0.45974 -0.45584 -0.44820 -0.44590 -0.41902 -0.41513 -0.41176 -0.40839 -0.40293 -0.39761 -0.39247 -0.38911 -0.38099 -0.37495 -0.37131 -0.36767 -0.36071 -0.35300 -0.34585 -0.33933 -0.32531 -0.32311 -0.31036 -0.30372 -0.29861 -0.28842 -0.28361 -0.27948 -0.26854 -0.25233 -0.24419 -0.23486 -0.21224 -0.18284 -0.17263 -0.16310 -0.10338 -0.03458 -0.02241 -0.01315 0.00362 0.03243 0.04428 0.04749 0.05314 0.08123 0.09129 0.09552 0.09643 0.10499 0.10862 0.11745 0.12768 0.13419 0.14725 0.15430 0.15922 0.16183 0.16276 0.16672 0.16782 0.17067 0.17184 0.17506 0.17958 0.18640 0.19084 0.19421 0.19689 0.20831 0.21064 0.22229 0.23099 0.23471 0.23790 0.24095 0.24793 0.24942 0.26992 0.27435 0.27905 0.28169 0.28734 0.28751 0.28880 0.29727 0.30122 0.30247 0.30708 0.31344 0.31553 0.33137 0.34074 0.34494 0.35441 0.35758 0.36718 0.36975 0.37540 0.38145 0.38506 0.38896 0.40020 0.40387 0.41000 0.41254 0.41385 0.41668 0.42069 0.42650 0.43043 0.43702 0.44096 0.44322 0.45445 0.45750 0.48106 0.50003 0.50270 0.50757 0.51942 0.53887 0.56303 0.57716 0.59548 0.60821 0.61978 0.63002 0.63374 0.63932 0.64541 0.65165 0.67099 0.67457 0.69665 0.70032 0.75218 0.76226 0.77250 0.78265 0.79352 0.79948 0.81620 0.81718 0.82794 0.83955 0.85264 0.86109 0.88667 0.90383 0.93259 0.94075 0.95040 0.97210 0.98473 0.99133 1.00569 1.02536 1.03232 1.03526 1.04688 1.05305 1.05545 1.06026 1.07402 1.07825 1.08560 1.10076 1.10705 1.11738 1.12405 1.15538 1.16700 1.17215 1.19910 1.22842 1.24130 1.27434 1.29214 1.30345 1.34319 1.35005 1.43333 1.46162 1.49444 1.56975 1.74983 1.77900 1.82649 1.83315 22.25733 22.27033 22.50946 22.51222 22.51592 22.53220 22.54370 22.57033 22.58537 22.59089 22.64909 22.66006 22.70093 22.70462 22.77613 22.78307 31.49723 31.61522 41.54559 41.55061 41.57431 41.57931 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 O O O O 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 -0.265151 -0.252713 -0.267694 -0.271486 -0.068588 -0.143214 0.032857 0.099655 0.213637 0.252609 -0.421002 -0.497957 0.344613 0.354137 -0.315768 -0.295059 -0.330277 -0.378240 -0.522502 -0.543461 -0.535198 -0.535301 0.289136 0.263217 0.255476 0.241129 0.253980 0.251093 0.227116 0.285676 0.210354 0.220636 0.228772 0.244637 0.221746 0.241873 0.223905 0.220715 0.244101 0.222539 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 O O N N C C C C C C C C C C C C C C C C -0.265151 -0.252713 -0.267694 -0.271486 -0.068588 -0.143214 0.032857 0.099655 0.213637 0.252609 -0.131866 -0.234740 0.344613 0.354137 -0.060291 -0.053930 -0.076297 -0.127147 0.200644 0.150584 0.152326 0.152054 0.00000 -1.02730582e+00 1.06344890e-01 2.04337043e-01 4.05268074e+02 -5.45373447e+00 2.59750132e+02 -6.29259082e+00 1.20259763e+00 1.10239190e+02 -7.8977 -3.8666 -0.0005 0.0002 0.0007 2.1040 13.9535 38.7196 49.5675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8749 38.7013 49.5524 61.6004 65.0330 93.2729 109.9699 120.5116 134.1512 146.1816 154.3157 159.8325 189.2291 212.2344 224.6044 238.2924 241.8369 256.7816 262.5363 265.4548 303.7228 311.7953 355.8486 367.1116 371.2247 381.5569 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