Gaussian 09 GINC-KIMIK2133 CBGUSER 000024361 EM64L-G09RevD.01 28-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 212.16259999999988 0 1 AuxInfo=1/0/N:15,16,6,7,17,13,14,4,5,8,11,12,9,10,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1/rA:37O1NNCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15472.inp" -scrdir="/scratch/" chk=000024361.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024361 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 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 9 4 5 8 9 10 28 6 18 19 7 20 21 7 22 23 24 25 9 26 27 11 12 13 15 14 16 17 29 17 30 31 32 33 34 35 36 37 1.2269 1.4624 1.4626 1.4554 1.3934 1.4153 1.0177 1.5215 1.0944 1.0976 1.5216 1.098 1.0941 1.5256 1.0963 1.0947 1.0947 1.0964 1.519 1.0965 1.0972 1.3869 1.387 1.3949 1.4945 1.395 1.4945 1.3947 1.0867 1.3949 1.0868 1.0951 1.095 1.0956 1.0954 1.095 1.0951 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 9 9 10 2 2 2 6 6 18 2 2 2 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 2 2 2 9 9 26 1 1 3 3 3 11 10 10 13 10 10 14 11 11 17 12 12 17 11 11 11 31 31 32 12 12 12 34 34 35 13 13 14 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 5 8 8 10 28 28 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 3 8 8 11 12 12 13 15 15 14 16 16 17 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 105.0525 112.4424 112.4452 127.6005 117.5531 113.9095 102.9269 112.1758 111.7923 111.6132 109.6887 108.5784 102.9622 111.7172 113.6301 109.5656 110.4075 108.4411 105.1473 110.8047 111.5355 109.7596 111.7495 107.8601 105.1701 111.5006 110.8533 111.7157 109.7308 107.8856 109.4288 110.3476 111.2866 107.0582 110.5548 108.0693 127.153 122.6212 110.2251 119.4307 119.4271 121.1422 119.4344 121.8241 118.7415 119.4248 121.8275 118.7478 119.9927 120.9853 119.0219 119.9943 120.9863 119.0194 110.6195 110.3827 111.8607 109.2756 107.0861 107.494 111.8486 110.406 110.6167 107.4527 107.0858 109.3081 120.0117 119.9912 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 10 10 28 28 9 9 28 28 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 26 26 27 27 3 3 12 12 3 3 11 11 10 10 15 15 10 10 10 13 13 13 10 10 16 16 10 10 10 14 14 14 11 11 29 29 12 12 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 18 19 6 18 19 7 20 21 7 20 21 9 26 27 9 26 27 1 8 1 8 11 12 11 12 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 1 3 1 3 1 3 13 15 13 15 14 16 14 16 17 29 17 29 31 32 33 31 32 33 17 30 17 30 34 35 36 34 35 36 14 37 14 37 13 37 13 37 -42.2638 -162.3736 75.3845 -164.8685 75.0218 -47.2202 42.1284 -75.3603 161.5521 164.7313 47.2426 -75.845 -179.9955 -62.4428 57.5255 61.6687 179.2215 -60.8102 -0.2992 179.999 167.8812 -11.8206 -89.993 90.041 101.4647 -78.5012 25.2219 -93.3023 146.5222 145.7185 27.1943 -92.9812 -93.9006 147.5752 27.3997 -24.8737 -146.128 93.6546 94.1239 -27.1304 -147.3477 -146.5076 92.2381 -27.9793 -0.2129 120.9007 -119.493 119.0117 -119.8747 -0.2684 -121.3731 -0.2595 119.3468 30.0039 -150.2783 -89.5937 90.1241 152.9186 -27.3635 -179.9416 -0.0027 0.0237 179.9626 179.9552 -0.0396 -0.0101 179.9951 -0.0256 -179.9633 -179.9664 0.0959 -55.5511 65.5177 -174.839 124.3882 -114.543 5.1003 -0.0017 179.9499 179.9933 -0.0552 175.4922 -64.9088 56.2145 -4.5026 115.0963 -123.7804 0.0141 -179.9597 179.9531 -0.0208 -0.0004 179.9735 -179.9529 0.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9109 LenP2D= 29547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.67D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00203 0.00280 0.00463 0.00726 0.00808 0.01191 0.01351 0.01658 0.01818 0.01952 0.02099 0.02154 0.02160 0.02172 0.02181 0.02347 0.02596 0.03032 0.03511 0.04370 0.04596 0.04962 0.05149 0.05408 0.05489 0.05821 0.05992 0.06071 0.06342 0.06484 0.07090 0.07158 0.07261 0.07363 0.07427 0.07490 0.08308 0.08650 0.09435 0.09794 0.10315 0.11481 0.14125 0.14773 0.15677 0.15728 0.15903 0.15959 0.15995 0.16021 0.16063 0.16099 0.16446 0.16593 0.19110 0.21136 0.21459 0.22059 0.23703 0.24339 0.24695 0.25094 0.25662 0.26840 0.28209 0.28948 0.29762 0.30326 0.31472 0.32724 0.32916 0.33266 0.33558 0.33908 0.34066 0.34131 0.34144 0.34187 0.34233 0.34257 0.34267 0.34278 0.34325 0.34398 0.34463 0.34602 0.34901 0.35001 0.35183 0.35242 0.35380 0.35435 0.38237 0.39905 0.42527 0.43389 0.44055 0.45260 0.46090 0.47320 0.49623 0.53870 0.55801 0.89036 RFO step: Lambda=-2.14265462D-08. 1 2 0.00109631 0.00000080 0.00000093 0.00000073 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.39235 2.81652 2.81756 2.79184 2.61735 2.70803 1.96076 2.93149 2.08669 2.11061 2.92802 2.11116 2.08603 2.96573 2.08485 2.08507 2.08506 2.08558 2.92644 2.09183 2.10115 2.69652 2.70055 2.68000 2.86184 2.67119 2.87064 2.66433 2.07183 2.66848 2.07185 2.09144 2.08815 2.08495 2.08427 2.09047 2.09516 2.07042 1.83091 2.03068 2.00916 2.24043 1.93327 2.10047 1.80811 1.92739 1.94163 1.97732 1.92469 1.88508 1.80758 1.93467 1.93204 1.93130 1.98039 1.87842 1.83093 1.92848 1.94125 1.92450 1.96027 1.87907 1.82880 1.94080 1.92967 1.96096 1.92657 1.87780 1.96455 1.90277 1.98025 1.86766 1.87273 1.87035 2.20845 2.12366 1.95066 2.11410 2.05378 2.11432 2.05978 2.13106 2.09185 2.07487 2.10764 2.10060 2.12086 2.07000 2.09219 2.10764 2.07980 2.09567 1.94070 1.93337 1.93335 1.85911 1.88975 1.90544 1.93371 1.94076 1.95976 1.88526 1.87237 1.86841 2.08832 2.09737 2.09746 -0.72366 -2.84626 1.34391 -2.96573 1.19485 -0.89816 0.73146 -1.34021 2.85980 2.98642 0.91475 -1.16843 -2.63952 -0.57004 1.51270 1.49149 -2.72221 -0.63947 0.01134 3.12227 3.00724 -0.16501 -0.93900 2.24973 2.36055 -0.73391 0.42369 -1.65019 2.54707 2.51249 0.43860 -1.64732 -1.65556 2.55374 0.46781 -0.44164 -2.56428 1.63407 1.63236 -0.49028 -2.57511 -2.53734 1.62320 -0.46163 0.01100 2.12036 -2.06681 2.08756 -2.08627 0.00975 -2.09989 0.00948 2.10549 -2.75837 0.41217 1.43486 -1.67778 -0.56772 2.60283 -3.12908 -0.02133 -0.03627 3.07149 3.11569 -0.03956 0.02124 -3.13401 0.02341 -3.13598 -3.08513 0.03866 -0.80278 1.26100 -2.90503 2.30437 -1.91503 0.20213 0.00756 3.13571 -3.12043 0.00772 -3.05719 -0.96032 1.13276 0.07055 2.16742 -2.02269 0.00438 3.13570 -3.11920 0.01212 -0.02028 3.13159 3.13488 0.00356 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 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 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00003 -0.00001 -0.00004 0.00002 0.00007 0.00000 -0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00004 0.00016 -0.00006 -0.00009 0.00013 -0.00003 0.00000 -0.00005 0.00000 -0.00004 -0.00010 0.00006 0.00004 0.00000 -0.00003 0.00002 0.00007 0.00010 -0.00010 0.00002 -0.00005 -0.00003 -0.00003 0.00007 -0.00012 0.00006 -0.00002 0.00003 -0.00011 0.00000 -0.00001 0.00007 0.00004 0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00002 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0.00000 0.00000 0.00000 0.00009 -0.00003 0.00002 0.00011 0.00006 -0.00014 0.00014 -0.00008 -0.00001 -0.00003 0.00000 -0.00002 -0.00019 0.00009 -0.00002 0.00014 -0.00002 0.00000 0.00011 0.00010 -0.00008 0.00008 -0.00012 -0.00008 -0.00003 0.00009 -0.00010 0.00001 0.00001 0.00002 -0.00010 0.00000 -0.00007 0.00017 -0.00005 0.00008 -0.00003 -0.00007 0.00010 0.00010 -0.00011 0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00078 0.00077 0.00086 0.00070 0.00069 0.00077 0.00047 0.00037 0.00033 0.00053 0.00043 0.00038 -0.00050 -0.00034 -0.00029 -0.00062 -0.00046 -0.00041 -0.00024 -0.00023 -0.00001 0.00000 0.00038 0.00038 0.00012 0.00011 -0.00170 -0.00191 -0.00183 -0.00172 -0.00193 -0.00185 -0.00176 -0.00197 -0.00189 -0.00150 -0.00155 -0.00156 -0.00143 -0.00148 -0.00149 -0.00134 -0.00139 -0.00140 0.00195 0.00204 0.00209 0.00217 0.00226 0.00231 0.00205 0.00214 0.00219 0.00075 0.00074 0.00070 0.00069 0.00055 0.00054 0.00013 0.00017 0.00013 0.00017 -0.00008 -0.00018 -0.00008 -0.00018 -0.00006 -0.00004 -0.00011 -0.00009 -0.00079 -0.00083 -0.00078 -0.00074 -0.00078 -0.00074 -0.00003 -0.00008 0.00007 0.00002 0.00062 0.00064 0.00063 0.00052 0.00054 0.00053 -0.00004 -0.00002 -0.00006 -0.00004 0.00009 0.00007 0.00014 0.00012 2.39239 2.81661 2.81756 2.79191 2.61731 2.70800 1.96079 2.93161 2.08669 2.11055 2.92791 2.11113 2.08604 2.96569 2.08483 2.08508 2.08506 2.08557 2.92648 2.09181 2.10113 2.69653 2.70053 2.67999 2.86184 2.67118 2.87064 2.66433 2.07183 2.66848 2.07185 2.09145 2.08815 2.08495 2.08426 2.09047 2.09516 2.07042 1.83100 2.03066 2.00919 2.24053 1.93333 2.10033 1.80825 1.92732 1.94162 1.97728 1.92469 1.88507 1.80739 1.93476 1.93202 1.93144 1.98037 1.87842 1.83103 1.92858 1.94117 1.92459 1.96014 1.87899 1.82877 1.94088 1.92957 1.96097 1.92657 1.87782 1.96445 1.90277 1.98017 1.86783 1.87268 1.87043 2.20842 2.12359 1.95076 2.11420 2.05367 2.11433 2.05977 2.13103 2.09189 2.07487 2.10762 2.10062 2.12086 2.06998 2.09220 2.10764 2.07980 2.09567 1.94069 1.93336 1.93338 1.85908 1.88973 1.90546 1.93371 1.94074 1.95977 1.88529 1.87236 1.86842 2.08832 2.09737 2.09746 -0.72288 -2.84549 1.34477 -2.96504 1.19554 -0.89739 0.73194 -1.33984 2.86013 2.98695 0.91518 -1.16804 -2.64002 -0.57038 1.51241 1.49087 -2.72268 -0.63989 0.01110 3.12204 3.00723 -0.16501 -0.93862 2.25011 2.36066 -0.73380 0.42199 -1.65210 2.54524 2.51077 0.43668 -1.64917 -1.65733 2.55176 0.46592 -0.44314 -2.56583 1.63251 1.63093 -0.49176 -2.57661 -2.53868 1.62181 -0.46303 0.01295 2.12240 -2.06472 2.08973 -2.08400 0.01206 -2.09784 0.01162 2.10768 -2.75762 0.41291 1.43556 -1.67709 -0.56717 2.60336 -3.12896 -0.02115 -0.03614 3.07167 3.11561 -0.03974 0.02115 -3.13420 0.02335 -3.13602 -3.08524 0.03858 -0.80357 1.26018 -2.90581 2.30363 -1.91581 0.20139 0.00753 3.13564 -3.12036 0.00775 -3.05656 -0.95968 1.13340 0.07107 2.16795 -2.02216 0.00433 3.13567 -3.11926 0.01208 -0.02018 3.13166 3.13502 0.00368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.005837 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.192812e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 9 4 5 8 9 10 28 6 18 19 7 20 21 7 22 23 24 25 9 26 27 11 12 13 15 14 16 17 29 17 30 31 32 33 34 35 36 37 1.266 1.4904 1.491 1.4774 1.385 1.433 1.0376 1.5513 1.1042 1.1169 1.5494 1.1172 1.1039 1.5694 1.1033 1.1034 1.1034 1.1036 1.5486 1.1069 1.1119 1.4269 1.4291 1.4182 1.5144 1.4135 1.5191 1.4099 1.0964 1.4121 1.0964 1.1067 1.105 1.1033 1.103 1.1062 1.1087 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 9 9 10 2 2 2 6 6 18 2 2 2 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 2 2 2 9 9 26 1 1 3 3 3 11 10 10 13 10 10 14 11 11 17 12 12 17 11 11 11 31 31 32 12 12 12 34 34 35 13 13 14 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 5 8 8 10 28 28 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 3 8 8 11 12 12 13 15 15 14 16 16 17 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 104.9033 116.3496 115.1166 128.3671 110.768 120.3479 103.5968 110.4315 111.2473 113.2918 110.2767 108.0074 103.5665 110.8487 110.6977 110.6556 113.4678 107.6255 104.9043 110.4936 111.2254 110.2659 112.3151 107.6627 104.7824 111.1995 110.5621 112.3546 110.3841 107.5902 112.5605 109.0208 113.4599 107.0089 107.2997 107.1633 126.535 121.6767 111.7647 121.1289 117.6732 121.1416 118.0169 122.1007 119.8541 118.8811 120.7588 120.3554 121.5163 118.602 119.8739 120.759 119.1637 120.0728 111.194 110.7737 110.7728 106.5192 108.2745 109.1735 110.7936 111.1974 112.286 108.0177 107.2787 107.0521 119.6518 120.1702 120.1754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 10 10 28 28 9 9 28 28 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 26 26 27 27 3 3 12 12 3 3 11 11 10 10 15 15 10 10 10 13 13 13 10 10 16 16 10 10 10 14 14 14 11 11 29 29 12 12 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 6 18 19 6 18 19 7 20 21 7 20 21 9 26 27 9 26 27 1 8 1 8 11 12 11 12 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 1 3 1 3 1 3 13 15 13 15 14 16 14 16 17 29 17 29 31 32 33 31 32 33 17 30 17 30 34 35 36 34 35 36 14 37 14 37 13 37 13 -41.4627 -163.0789 77.0005 -169.924 68.4598 -51.4608 41.9098 -76.7885 163.8544 171.1094 52.4112 -66.946 -151.2336 -32.6609 86.6713 85.456 -155.9713 -36.6391 0.6497 178.8928 172.3023 -9.4546 -53.8007 128.8999 135.2493 -42.0501 24.2758 -94.549 145.9364 143.955 25.1302 -94.3844 -94.8567 146.3184 26.8038 -25.3042 -146.9226 93.6254 93.5273 -28.091 -147.5431 -145.3789 93.0027 -26.4493 0.6302 121.4877 -118.4193 119.6083 -119.5342 0.5587 -120.3146 0.5429 120.6359 -158.0431 23.6157 82.2115 -96.1297 -32.5279 149.1309 -179.2833 -1.2219 -2.0778 175.9836 178.5157 -2.2668 1.2168 -179.5658 1.3415 -179.6781 -176.7651 2.2153 -45.9959 72.2502 -166.4458 132.0309 -109.723 11.581 0.4332 179.663 -178.7875 0.4423 -175.1639 -55.0221 64.9024 4.042 124.1838 -115.8917 0.2508 179.6622 -178.7168 0.6946 -1.1617 179.427 179.6154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 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0.51552 0.23395 0.52027 0.28652 0.49886 0.19927 0.52095 0.23717 0.52099 0.23840 0.51255 0.26745 0.51149 0.23130 0.51544 0.25810 0.51514 0.25403 0.51067 0.22416 0.51384 0.27327 0.52106 0.24748 0.3931 0.0515 -4.1911 4.2098 -92.7135 -94.2344 -106.8348 -2.0457 5.2541 3.1939 5.2141 3.6932 -8.9072 -2.0457 5.2541 3.1939 39.1566 -2.6753 -4.1290 23.1606 1.8783 11.5786 3.2525 -0.7446 2.2907 -4.3932 -5731.8691 -1103.0593 -329.5806 19.9076 79.0150 48.4051 -8.6448 -26.4311 3.7109 -1126.8123 -1105.3697 -250.2722 -0.2195 3.2850 -6.5918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:15,16,6,7,17,13,14,4,5,8,11,12,9,10,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1/rA:37O1NNCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671271 0.000000 2.368271 2.685436 0.000000 4.940139 1.490438 3.981189 0.000000 4.286557 1.490987 3.436746 2.363792 0.000000 6.060961 2.390595 4.742851 1.551275 2.470764 0.000000 5.718090 2.389068 4.444669 2.474235 1.549443 1.569399 0.000000 2.461682 1.477380 2.430460 2.521648 2.505127 3.776407 3.767940 0.000000 1.265975 2.517212 1.385040 3.827151 3.297798 4.883968 4.616693 1.548604 0.000000 3.030062 4.066721 1.433029 5.337374 4.644353 5.947743 5.540446 3.831107 2.536894 0.000000 3.280340 5.143930 2.490772 6.334800 5.896178 7.124194 6.862047 4.615396 3.207456 1.426937 0.000000 4.185787 4.660299 2.449086 5.922198 4.887579 6.187129 5.546094 4.776025 3.639717 1.429072 2.487480 0.000000 4.527886 6.440564 3.764941 7.641452 7.074298 8.307509 7.958714 5.998946 4.562830 2.438974 1.418194 2.832663 0.000000 5.217217 6.068056 3.741224 7.305917 6.276934 7.530564 6.877932 6.122728 4.875511 2.447788 2.849915 1.413535 2.439624 0.000000 3.010678 5.278592 2.973192 6.318531 6.275600 7.375911 7.345028 4.436316 3.172553 2.574171 1.514421 3.885599 2.538308 4.362820 0.000000 4.745453 4.217062 2.872184 5.409966 4.061444 5.338950 4.466310 4.731868 3.976238 2.563263 3.879523 1.519077 4.351691 2.544794 5.135976 0.000000 5.360593 6.838162 4.258507 8.069843 7.245747 8.494365 7.976989 6.643105 5.253384 2.826223 2.467702 2.456373 1.409902 1.412097 3.845104 3.847209 0.000000 5.148791 2.142374 4.078570 1.104227 3.332303 2.231688 3.396430 2.868217 4.034579 5.363934 6.198950 6.067585 7.501821 7.389912 6.041525 5.753771 8.028496 0.000000 5.207891 2.162257 4.722658 1.116885 2.770761 2.203353 3.025173 2.761558 4.264890 6.135791 7.067759 6.804680 8.423305 8.205352 6.905031 6.307322 8.929417 1.797017 0.000000 4.491313 2.157956 4.201056 2.763825 1.117177 3.014096 2.206825 2.739389 3.719593 5.449042 6.616304 5.784312 7.832999 7.161034 6.857912 5.011796 8.077025 3.814577 2.711815 0.000000 3.975976 2.145931 3.085681 3.335549 1.103881 3.400952 2.231951 2.839911 3.098153 4.072331 5.383908 4.135145 6.448394 5.474819 5.964531 3.252590 6.497426 4.186571 3.820743 1.792615 0.000000 6.489965 2.939155 4.837282 2.195905 3.218013 1.103256 2.208995 4.337534 5.248160 5.890694 7.043441 6.033572 8.139904 7.294093 7.371671 5.207742 8.259953 2.415659 3.061243 3.963672 3.962431 0.000000 6.944705 3.304588 5.797872 2.205273 3.242237 1.103370 2.235047 4.571542 5.819861 7.035235 8.195165 7.279902 9.398488 8.622809 8.378444 6.384872 9.597038 2.818782 2.386884 3.487906 4.239780 1.781372 0.000000 6.488852 3.307459 5.425849 3.254128 2.203323 2.235538 1.103366 4.566829 5.479760 6.506439 7.846303 6.438466 8.924420 7.740283 8.339754 5.255839 8.889642 4.245729 3.511736 2.396047 2.809873 2.962469 2.408019 0.000000 5.999949 2.930431 4.386167 3.213935 2.195451 2.210799 1.103643 4.318881 4.865707 5.257065 6.635203 5.012311 7.594218 6.253546 7.315998 3.785360 7.444074 3.944702 3.968266 3.068839 2.422402 2.335976 2.969574 1.780858 0.000000 2.899919 2.115174 2.959515 2.602680 3.406514 4.078763 4.453403 1.106947 2.150906 4.297101 4.842118 5.399965 6.258723 6.690980 4.358259 5.519288 7.061002 2.554752 2.743185 3.610890 3.881017 4.545093 4.786608 5.279823 5.034069 0.000000 2.613660 2.174130 3.294122 3.054562 2.677749 4.249236 4.078398 1.111879 2.158358 4.615136 5.361748 5.510277 6.717438 6.838057 5.131963 5.391909 7.360316 3.598279 2.916700 2.449276 3.013262 5.004561 4.879284 4.657872 4.781536 1.785500 0.000000 3.196082 2.051489 1.037589 3.231116 2.841007 3.812136 3.592766 2.381741 2.003517 2.152363 3.333159 2.754996 4.521931 4.122105 3.836127 2.711087 4.845575 3.356007 4.115113 3.768111 2.667921 3.826746 4.893819 4.633801 3.487435 2.920611 3.348886 0.000000 5.099462 7.309491 4.652542 8.467197 8.030448 9.229097 8.958006 6.738261 5.298711 3.430451 2.168405 3.928983 1.096365 3.433569 2.719993 5.448031 2.174790 8.250214 9.207576 8.745827 7.442375 9.058539 10.308693 9.936369 8.634583 6.881027 7.428032 5.451266 0.000000 6.155374 6.717202 4.616945 7.923101 6.745535 7.956018 7.190166 6.930814 5.769349 3.440589 3.946286 2.170379 3.434652 1.096377 5.458974 2.738409 2.178912 8.070531 8.849733 7.648012 5.888877 7.673129 9.022956 7.974130 6.443684 7.568925 7.616854 4.854798 4.341304 0.000000 3.154005 4.730286 2.799778 5.580881 5.910147 6.698173 6.876824 3.954785 2.995197 2.817248 2.174913 4.177875 3.338304 4.860132 1.106744 5.244707 4.535019 5.168271 6.176111 6.515989 5.783216 6.653411 7.663205 7.905207 6.910058 3.670216 4.773141 3.456491 3.603991 5.933467 0.000000 2.285921 5.220317 3.117333 6.328401 6.133220 7.483038 7.369055 4.144218 2.852900 2.977811 2.168308 4.317355 3.203462 4.898705 1.105000 5.454291 4.457406 6.172133 6.765429 6.553497 5.813060 7.639304 8.441971 8.290879 7.462906 4.119126 4.628967 4.074345 3.368586 5.979474 1.772391 0.000000 4.001820 6.341758 4.041514 7.315266 7.370883 8.381937 8.407415 5.491988 4.265558 3.470843 2.167016 4.642018 2.629060 4.844566 1.103309 6.003437 4.030227 6.950714 7.899555 7.956799 7.056842 8.317036 9.379166 9.416912 8.345604 5.317256 6.171569 4.866673 2.355110 5.917607 1.791078 1.799758 0.000000 5.737442 5.215951 3.959943 6.348762 4.886707 6.092051 5.110787 5.800200 5.045018 3.474510 4.657384 2.171103 4.851572 2.632934 6.024857 1.102950 4.042092 6.723745 7.250885 5.807073 4.028808 5.900259 7.089822 5.776622 4.289679 6.612015 6.408478 3.798162 5.927294 2.361610 6.214283 6.373212 6.811712 0.000000 4.282667 3.786423 2.804126 5.086977 3.363244 5.063074 3.988620 4.239638 3.577751 2.853388 4.215214 2.178665 4.858768 3.301526 5.325810 1.106230 4.508040 5.610193 5.851450 4.185040 2.396693 5.160380 6.060967 4.670510 3.478749 5.171368 4.713526 2.696354 5.935921 3.547639 5.450620 5.424055 6.286351 1.787466 0.000000 5.078828 3.766965 2.918282 4.745243 3.729852 4.527243 3.835383 4.553915 4.091105 2.936461 4.275225 2.194138 4.887108 3.267440 5.384062 1.108708 4.499428 5.020935 5.732171 4.793363 3.173485 4.248197 5.574413 4.708869 3.064755 5.242983 5.330703 2.383714 5.962408 3.473373 5.266600 5.795306 6.267917 1.781055 1.781093 0.000000 6.370484 7.923622 5.354096 9.145674 8.294433 9.526081 8.984766 7.735539 6.331265 3.921829 3.456776 3.447694 2.177354 2.179385 4.714626 4.722939 1.095621 9.089260 10.018045 9.127689 7.513614 9.250407 10.628249 9.878035 8.397373 8.143636 8.437843 5.924111 2.506650 2.512206 5.454513 5.329214 4.706036 4.723535 5.417484 5.392262 0.000000 0.8263089 0.2733832 0.2265154 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9256 LenP2D= 30142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.83D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -728.825455273248 -728.790074408000 0.035380865248 -729.055044880225 -0.264970472225 -729.078047974557 -0.023003094332 -729.216228017142 -0.138180042585 -729.219999680556 -0.003771663414 -729.220682263938 -0.000682583382 -729.220788041512 -0.000105777574 -729.220795222638 -0.000007181126 -729.220946469655 -0.000151247016 -729.220946377749 0.000000091906 -729.220946744340 -0.000000366591 -729.220946802948 -0.000000058609 -729.220946835573 -0.000000032625 -729.220946837130 -0.000000001556 -729.220946837211 -0.000000000081 -729.220946837219 -0.000000000008 -729.220946837 17 7.267488238302e+02 -4.110865375008e+03 1.448253464919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283814. IVT= 153864 IEndB= 153864 NGot= 4160749568 MDV= 3915162615 LenX= 3915162615 LenY= 3915118074 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54659847e-01 2.02558685e-02 -1.64891877e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 7 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 0.011843975 0.008844763 0.043040038 0.009636913 -0.010384902 -0.002373363 -0.004589349 -0.004705766 -0.005025627 -0.007001122 -0.006813911 0.005737384 -0.002515068 0.009464278 0.011585246 -0.018669430 -0.004230936 -0.000278151 -0.005563787 0.014373554 0.007994587 -0.006010212 -0.006175217 0.013757430 0.002977980 -0.005994702 -0.041767753 -0.006154918 -0.001674028 0.006518722 0.000760521 0.025623235 -0.000632870 0.014430105 -0.021205412 0.004835618 0.010440835 0.004162623 0.002320280 0.011276801 0.001187891 0.002030420 -0.004339981 0.004534153 -0.002039494 -0.001967379 -0.005723107 -0.000228364 0.010673269 0.002834759 0.003267876 0.001601841 -0.007406346 -0.000584123 0.001446659 0.001838799 -0.015207232 0.004923811 0.005916010 -0.013505354 0.007165886 -0.003183901 0.001954276 -0.003005129 -0.003221161 0.001921820 -0.005591937 -0.000115471 -0.003810692 -0.001081472 0.006576652 -0.000747391 0.000957202 0.001954044 0.004121343 -0.003559037 -0.007839344 -0.001273216 0.002274338 0.004525114 -0.014929440 -0.008141325 0.000664620 -0.005545476 -0.000912542 0.006451662 -0.000614340 0.002166953 -0.006089716 0.000888668 -0.007095879 -0.000471226 -0.004413875 -0.007866911 0.000315587 0.001652048 0.003477368 0.003766854 0.000931996 0.004530323 -0.001612629 0.001198724 -0.006993755 -0.003178718 0.002163539 -0.005893350 -0.004691124 -0.004684233 0.006367803 0.001683020 0.001740982 0.043040038 0.008976378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.255098197921 -729.255113177211 -0.000014979290 -729.255112401098 0.000000776113 -729.255113289850 -0.000000888752 -729.255113309673 -0.000000019823 -729.255113313202 -0.000000003529 -729.255113313651 -0.000000000448 -729.255113313637 0.000000000014 -729.255113313665 -0.000000000029 -729.255113314 9 7.255017370691e+02 -4.119302440654e+03 1.453136068621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283814. IVT= 153864 IEndB= 153864 NGot= 4160749568 MDV= 3915162615 LenX= 3915162615 LenY= 3915118074 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.725648 -14.018932 -14.010603 -9.992207 -9.936614 -9.933157 -9.931327 -9.929536 -9.911437 -9.908017 -9.906384 -9.906312 -9.895989 -9.895591 -9.895258 -9.892823 -9.872450 -0.937500 -0.865355 -0.843334 -0.766948 -0.723042 -0.704449 -0.678729 -0.667068 -0.642017 -0.618812 -0.604711 -0.553899 -0.533462 -0.531661 -0.520794 -0.493688 -0.476334 -0.460533 -0.444253 -0.426661 -0.416845 -0.411849 -0.391038 -0.386519 -0.376644 -0.368851 -0.361522 -0.353964 -0.351981 -0.351351 -0.349015 -0.343971 -0.329997 -0.322234 -0.320096 -0.314066 -0.307310 -0.297620 -0.295996 -0.290454 -0.287369 -0.241067 -0.206197 -0.203258 -0.194551 -0.180937 -0.038098 -0.023419 -0.004615 0.045449 0.069751 0.077960 0.085104 0.092683 0.099142 0.100973 0.107412 0.115447 0.120821 0.129536 0.133385 0.141628 0.144332 0.149336 0.149939 0.152606 0.159153 0.162822 0.167791 0.169944 0.177001 0.182996 0.189308 0.192050 0.201656 0.212564 0.220497 0.231385 0.233257 0.245752 0.249262 0.251428 0.255559 0.258603 0.266465 0.275478 0.282327 0.284633 0.294674 0.297806 0.305917 0.311480 0.318121 0.323979 0.335085 0.345482 0.352924 0.360709 0.363452 0.367811 0.376760 0.386999 0.393788 0.396037 0.405972 0.408123 0.418963 0.423722 0.426545 0.428907 0.437648 0.440816 0.444290 0.452500 0.465873 0.475587 0.492537 0.493843 0.510885 0.529028 0.544747 0.553009 0.564081 0.588329 0.612472 0.632330 0.646039 0.656443 0.684332 0.703813 0.711703 0.719302 0.747104 0.786875 0.804641 0.824515 0.848521 0.858102 0.879542 0.883349 0.907815 0.911860 0.927788 0.934943 0.945366 0.960200 0.970067 0.976795 0.991133 1.018660 1.032756 1.048906 1.066457 1.070398 1.091406 1.098329 1.104102 1.116702 1.140876 1.152776 1.162634 1.179014 1.191480 1.200447 1.223336 1.238653 1.264758 1.287424 1.317856 1.341920 1.348667 1.446374 1.486813 1.510007 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13251 0.85919 0.97195 0.86127 1.26770 1.07085 1.04218 0.40062 0.25219 0.39044 1.15944 0.83087 0.83135 0.75381 1.08197 1.02019 0.90050 0.31587 0.21313 0.06455 1.15914 0.83110 0.81952 0.76151 0.98187 0.99793 1.14120 0.15405 0.14342 0.47222 1.17437 0.81421 0.73461 0.62562 0.84311 0.88042 0.89480 0.13950 0.10545 0.15064 1.17436 0.81418 0.73264 0.63092 0.91217 0.90336 0.80549 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0.25148 0.51360 0.29293 0.51297 0.28013 0.51779 0.24958 0.51589 0.25452 0.51466 0.26998 0.51449 0.26872 0.51597 0.25294 0.50968 0.24908 0.50765 0.26287 0.47302 0.17540 0.51664 0.25242 0.51697 0.25284 0.50815 0.27741 0.50069 0.20782 0.51282 0.27094 0.51156 0.25535 0.50840 0.25762 0.50908 0.26899 0.51633 0.25996 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 O N N 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 -0.248902 -0.171682 -0.461956 -0.362747 -0.362192 -0.436112 -0.449135 -0.464958 0.146257 0.164700 0.363444 0.347498 -0.418087 -0.429246 -0.826442 -0.830901 -0.235284 0.231606 0.193474 0.206895 0.232631 0.229581 0.215362 0.216792 0.231082 0.241245 0.229483 0.351573 0.230938 0.230189 0.214446 0.291496 0.216237 0.233089 0.233979 0.221936 0.223712 0.00000 -1.31093691e+00 -1.45435633e+00 -3.03573900e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3321 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0.000002680 0.000002681 -0.000002541 0.000000058 0.000001389 0.000002223 0.000007917 0.000002419 0.000004530 0.000007088 0.000001731 0.000005715 -0.000004037 -0.000000652 0.000011928 -0.000014051 -0.000003527 0.000015363 0.000000320 -0.000002912 0.000002355 0.000006907 0.000002109 -0.000003209 0.000002208 -0.000003250 -0.000001269 -0.000007219 0.000004842 -0.000004721 -0.000000434 -0.000001987 -0.000007882 0.000002379 0.000003085 -0.000005758 -0.000003558 0.000000615 0.000003459 -0.000008315 0.000003025 0.000009280 -0.000008580 -0.000001308 -0.000001794 -0.000001536 0.000000984 -0.000001777 0.000008277 0.000007900 0.000001378 -0.000001049 0.000003239 -0.000003643 -0.000003335 -0.000003331 -0.000000029 -0.000001043 0.000000008 -0.000003744 0.000007504 0.000000888 -0.000005928 0.000007732 0.000001732 0.000000015 0.000000267 0.000004492 -0.000002520 0.000001925 0.000005198 212.16259999999988 AuxInfo=1/0/N:15,16,6,7,17,13,14,4,5,8,11,12,9,10,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1/rA:37O1NNCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000024361 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:15,16,6,7,17,13,14,4,5,8,11,12,9,10,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1/rA:37O1NNCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16900.inp" -scrdir="/scratch/" chk=000024361-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024361 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 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000068 0.070508 0.021336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.766342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.4094768874 210 488 210 63 63 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 37 37 37 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 0 212.16259999999988 AuxInfo=1/0/N:15,16,6,7,17,13,14,4,5,8,11,12,9,10,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1/rA:37O1NNCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671270 0.000000 2.368271 2.685437 0.000000 4.940139 1.490438 3.981189 0.000000 4.286556 1.490988 3.436746 2.363793 0.000000 6.060961 2.390594 4.742851 1.551275 2.470764 0.000000 5.718090 2.389068 4.444670 2.474236 1.549443 1.569399 0.000000 2.461682 1.477380 2.430460 2.521648 2.505128 3.776407 3.767940 0.000000 1.265975 2.517212 1.385040 3.827151 3.297798 4.883967 4.616693 1.548604 0.000000 3.030062 4.066721 1.433029 5.337374 4.644353 5.947742 5.540446 3.831107 2.536894 0.000000 3.280340 5.143931 2.490772 6.334800 5.896178 7.124194 6.862048 4.615395 3.207456 1.426938 0.000000 4.185787 4.660300 2.449086 5.922198 4.887579 6.187129 5.546095 4.776026 3.639717 1.429072 2.487480 0.000000 4.527886 6.440565 3.764941 7.641452 7.074299 8.307509 7.958715 5.998946 4.562830 2.438975 1.418194 2.832664 0.000000 5.217218 6.068057 3.741224 7.305917 6.276933 7.530563 6.877933 6.122729 4.875511 2.447788 2.849916 1.413534 2.439625 0.000000 3.010679 5.278592 2.973192 6.318531 6.275600 7.375911 7.345028 4.436316 3.172553 2.574171 1.514421 3.885600 2.538307 4.362821 0.000000 4.745452 4.217062 2.872183 5.409966 4.061444 5.338950 4.466311 4.731868 3.976238 2.563262 3.879523 1.519077 4.351691 2.544793 5.135976 0.000000 5.360594 6.838162 4.258507 8.069844 7.245747 8.494366 7.976990 6.643105 5.253384 2.826224 2.467702 2.456373 1.409903 1.412098 3.845105 3.847209 0.000000 5.148791 2.142374 4.078571 1.104227 3.332303 2.231688 3.396430 2.868218 4.034579 5.363934 6.198950 6.067585 7.501822 7.389912 6.041525 5.753771 8.028497 0.000000 5.207892 2.162257 4.722658 1.116885 2.770762 2.203353 3.025173 2.761559 4.264890 6.135791 7.067759 6.804681 8.423305 8.205353 6.905032 6.307322 8.929418 1.797017 0.000000 4.491313 2.157956 4.201057 2.763825 1.117178 3.014096 2.206825 2.739390 3.719593 5.449043 6.616304 5.784313 7.833000 7.161035 6.857912 5.011796 8.077026 3.814577 2.711815 0.000000 3.975976 2.145932 3.085681 3.335549 1.103881 3.400952 2.231951 2.839911 3.098153 4.072331 5.383908 4.135146 6.448394 5.474819 5.964531 3.252590 6.497427 4.186572 3.820744 1.792615 0.000000 6.489965 2.939155 4.837282 2.195905 3.218013 1.103256 2.208994 4.337535 5.248159 5.890693 7.043441 6.033572 8.139904 7.294093 7.371672 5.207742 8.259953 2.415659 3.061243 3.963671 3.962432 0.000000 6.944706 3.304588 5.797872 2.205273 3.242238 1.103371 2.235048 4.571543 5.819861 7.035236 8.195165 7.279903 9.398489 8.622810 8.378445 6.384872 9.597039 2.818782 2.386884 3.487907 4.239781 1.781372 0.000000 6.488852 3.307459 5.425849 3.254129 2.203323 2.235539 1.103366 4.566829 5.479759 6.506439 7.846303 6.438466 8.924421 7.740283 8.339754 5.255839 8.889642 4.245729 3.511736 2.396047 2.809873 2.962469 2.408020 0.000000 5.999949 2.930431 4.386166 3.213936 2.195451 2.210799 1.103643 4.318881 4.865706 5.257064 6.635203 5.012311 7.594218 6.253545 7.315997 3.785360 7.444074 3.944702 3.968265 3.068839 2.422402 2.335975 2.969575 1.780858 0.000000 2.899919 2.115174 2.959515 2.602680 3.406514 4.078762 4.453403 1.106948 2.150906 4.297102 4.842118 5.399966 6.258723 6.690980 4.358259 5.519288 7.061003 2.554753 2.743185 3.610890 3.881017 4.545093 4.786609 5.279823 5.034069 0.000000 2.613660 2.174130 3.294123 3.054562 2.677749 4.249236 4.078399 1.111879 2.158358 4.615136 5.361748 5.510278 6.717438 6.838057 5.131964 5.391909 7.360316 3.598279 2.916700 2.449276 3.013262 5.004561 4.879284 4.657872 4.781535 1.785500 0.000000 3.196082 2.051489 1.037589 3.231116 2.841007 3.812136 3.592767 2.381740 2.003516 2.152363 3.333159 2.754997 4.521931 4.122105 3.836127 2.711087 4.845576 3.356007 4.115113 3.768111 2.667921 3.826746 4.893820 4.633801 3.487434 2.920611 3.348886 0.000000 5.099462 7.309491 4.652542 8.467197 8.030448 9.229096 8.958006 6.738260 5.298710 3.430451 2.168405 3.928983 1.096365 3.433569 2.719992 5.448031 2.174791 8.250214 9.207576 8.745828 7.442375 9.058539 10.308694 9.936369 8.634582 6.881027 7.428032 5.451266 0.000000 6.155374 6.717203 4.616945 7.923102 6.745534 7.956018 7.190166 6.930813 5.769348 3.440589 3.946286 2.170379 3.434653 1.096376 5.458974 2.738408 2.178912 8.070531 8.849733 7.648012 5.888877 7.673129 9.022957 7.974130 6.443683 7.568925 7.616854 4.854798 4.341304 0.000000 3.154006 4.730286 2.799778 5.580881 5.910147 6.698172 6.876824 3.954785 2.995197 2.817247 2.174912 4.177875 3.338304 4.860133 1.106744 5.244706 4.535019 5.168271 6.176112 6.515989 5.783216 6.653411 7.663205 7.905207 6.910058 3.670216 4.773142 3.456491 3.603990 5.933467 0.000000 2.285921 5.220317 3.117333 6.328401 6.133220 7.483038 7.369055 4.144218 2.852900 2.977811 2.168308 4.317355 3.203462 4.898706 1.105000 5.454291 4.457407 6.172133 6.765429 6.553497 5.813060 7.639304 8.441972 8.290879 7.462906 4.119126 4.628967 4.074345 3.368586 5.979474 1.772391 0.000000 4.001820 6.341758 4.041514 7.315265 7.370882 8.381936 8.407415 5.491988 4.265557 3.470843 2.167015 4.642017 2.629060 4.844566 1.103308 6.003436 4.030228 6.950714 7.899555 7.956799 7.056842 8.317036 9.379166 9.416911 8.345603 5.317256 6.171569 4.866673 2.355110 5.917607 1.791078 1.799758 0.000000 5.737442 5.215951 3.959943 6.348762 4.886707 6.092051 5.110788 5.800200 5.045018 3.474510 4.657385 2.171103 4.851573 2.632933 6.024858 1.102951 4.042092 6.723745 7.250886 5.807074 4.028808 5.900258 7.089822 5.776622 4.289679 6.612015 6.408478 3.798162 5.927294 2.361610 6.214282 6.373212 6.811712 0.000000 4.282667 3.786424 2.804126 5.086977 3.363244 5.063074 3.988621 4.239638 3.577751 2.853387 4.215214 2.178665 4.858768 3.301525 5.325810 1.106230 4.508040 5.610193 5.851450 4.185041 2.396693 5.160379 6.060968 4.670511 3.478748 5.171369 4.713527 2.696354 5.935921 3.547639 5.450619 5.424055 6.286350 1.787465 0.000000 5.078827 3.766965 2.918281 4.745243 3.729852 4.527243 3.835384 4.553914 4.091104 2.936461 4.275225 2.194138 4.887108 3.267439 5.384062 1.108708 4.499428 5.020935 5.732172 4.793364 3.173485 4.248197 5.574414 4.708869 3.064755 5.242983 5.330703 2.383714 5.962407 3.473372 5.266600 5.795306 6.267916 1.781055 1.781093 0.000000 6.370484 7.923622 5.354096 9.145674 8.294432 9.526080 8.984767 7.735539 6.331265 3.921829 3.456777 3.447693 2.177354 2.179385 4.714627 4.722939 1.095620 9.089260 10.018045 9.127689 7.513613 9.250407 10.628250 9.878035 8.397373 8.143637 8.437843 5.924111 2.506651 2.512206 5.454513 5.329215 4.706036 4.723534 5.417483 5.392261 0.000000 C14H20N2O 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 0 212.16259999999988 AuxInfo=1/0/N:15,16,6,7,17,13,14,4,5,8,11,12,9,10,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1/rA:37O1NNCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8263088 0.2733832 0.2265154 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= 10153 NPrTT= 51138 LenC2= 9256 LenP2D= 30142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.83D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -728.900352490798 -728.865487614937 0.034864875862 -729.108221896906 -0.242734281969 -729.084554034949 0.023667861956 -729.222707033367 -0.138152998418 -729.254229058017 -0.031522024650 -729.254648224831 -0.000419166814 -729.254801568616 -0.000153343786 -729.254813702032 -0.000012133416 -729.255036942916 -0.000223240884 -729.255036675263 0.000000267654 -729.255037329755 -0.000000654493 -729.255037377599 -0.000000047844 -729.255037448422 -0.000000070823 -729.255037451028 -0.000000002606 -729.255037451155 -0.000000000127 -729.255037451156 -0.000000000001 -729.255037451 17 7.255020670466e+02 -4.119302974811e+03 1.453136393426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140782. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 2.96D+02 6.74D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 7.09D+01 1.92D+00. 111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 2.08D-01 4.41D-02. 111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 3.86D-05 5.03D-04. 60 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 6.87D-09 1.45D-05. 3 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 6.38D-13 6.13D-08. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 4.24D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 509 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.696 -5.965 175.934 4.875 3.394 112.531 335.965 -12.836 326.989 10.978 -4.710 198.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2684.900S 2017-04-28T15:06:50.000+02:00 -18.72565 -14.01891 -14.01061 -9.99221 -9.93659 -9.93317 -9.93133 -9.92954 -9.91141 -9.90801 -9.90638 -9.90631 -9.89598 -9.89559 -9.89524 -9.89281 -9.87245 -0.93750 -0.86536 -0.84333 -0.76694 -0.72304 -0.70444 -0.67872 -0.66707 -0.64202 -0.61881 -0.60471 -0.55389 -0.53346 -0.53166 -0.52079 -0.49369 -0.47633 -0.46054 -0.44425 -0.42666 -0.41684 -0.41185 -0.39104 -0.38652 -0.37664 -0.36885 -0.36152 -0.35396 -0.35198 -0.35135 -0.34901 -0.34397 -0.33000 -0.32223 -0.32009 -0.31406 -0.30731 -0.29761 -0.29599 -0.29045 -0.28737 -0.24106 -0.20619 -0.20326 -0.19455 -0.18094 -0.03809 -0.02341 -0.00461 0.04546 0.06975 0.07795 0.08511 0.09268 0.09915 0.10099 0.10742 0.11545 0.12082 0.12954 0.13339 0.14163 0.14434 0.14934 0.14994 0.15260 0.15915 0.16284 0.16780 0.16994 0.17702 0.18301 0.18932 0.19204 0.20168 0.21256 0.22053 0.23139 0.23327 0.24576 0.24929 0.25144 0.25560 0.25862 0.26648 0.27549 0.28234 0.28462 0.29470 0.29780 0.30593 0.31151 0.31813 0.32401 0.33510 0.34550 0.35295 0.36072 0.36347 0.36782 0.37677 0.38701 0.39382 0.39607 0.40598 0.40812 0.41903 0.42374 0.42656 0.42892 0.43761 0.44086 0.44429 0.45251 0.46588 0.47559 0.49253 0.49384 0.51088 0.52903 0.54479 0.55301 0.56410 0.58836 0.61251 0.63232 0.64603 0.65647 0.68435 0.70384 0.71171 0.71938 0.74708 0.78688 0.80465 0.82453 0.84853 0.85813 0.87959 0.88335 0.90782 0.91187 0.92780 0.93497 0.94537 0.96021 0.97007 0.97679 0.99114 1.01868 1.03276 1.04895 1.06646 1.07040 1.09139 1.09835 1.10412 1.11671 1.14087 1.15278 1.16264 1.17902 1.19151 1.20045 1.22337 1.23869 1.26477 1.28743 1.31789 1.34193 1.34865 1.44638 1.48685 1.51002 1.54501 1.72830 22.31792 22.43906 22.49277 22.56292 22.57709 22.58918 22.60497 22.63141 22.64155 22.66026 22.66880 22.69619 22.70688 22.80402 31.51513 31.53790 41.58022 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 O N N 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 -0.248901 -0.171726 -0.462040 -0.362794 -0.362116 -0.435945 -0.449160 -0.465287 0.146331 0.164850 0.363490 0.347600 -0.418038 -0.429379 -0.826501 -0.830928 -0.235300 0.231634 0.193480 0.206890 0.232623 0.229530 0.215340 0.216797 0.231079 0.241331 0.229551 0.351561 0.230935 0.230176 0.214471 0.291517 0.216256 0.233079 0.233966 0.221916 0.223709 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 O N N C C C C C C C C C C C C C C -0.248901 -0.171726 -0.110479 0.062321 0.077398 0.008925 -0.001283 0.005595 0.146331 0.164850 0.363490 0.347600 -0.187102 -0.199204 -0.104257 -0.141967 -0.011591 0.00000 1.48672261e+00 9.64690462e-01 -8.32854357e-01 2.12696033e+02 -5.96469359e+00 1.75933732e+02 4.87461191e+00 3.39443423e+00 1.12531012e+02 -18.2969 -8.9709 -0.0005 0.0004 0.0005 6.7865 26.8286 33.7732 42.8628 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4664 32.9515 42.7950 69.3624 87.4832 101.2066 114.5054 155.7157 166.0873 176.9859 201.5405 231.8733 270.3814 294.5982 317.1797 322.6322 345.6889 373.6448 464.4428 481.7733 516.1249 518.1671 534.3332 578.2939 605.9522 630.5295 640.3471 710.4484 746.9065 763.7064 775.9358 824.9514 838.1352 848.2094 866.7832 894.7538 897.0447 911.1030 936.8948 950.6974 969.8642 972.5307 988.5977 997.4180 1038.7362 1046.1277 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