Gaussian 09 GINC-KIMIK2108 CBGUSER 000124472 EM64L-G09RevD.01 27-Aug-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 274.1641999999998 0 1 AuxInfo=1/0/N:21,16,17,8,10,18,19,9,12,14,7,20,11,15,13,6,1,3,4,2,5/E:(2,3)(6,7)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:38O1O1OO1ONCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s1s6s9;s10;s2s6;s13;s3s4s12;s14;s14;s16;s17;s5s18s19;s5;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s17;s18;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28957.inp" -scrdir="/scratch/" chk=000124472.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000124472 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 14 14 16 16 17 17 18 18 19 19 21 21 21 11 13 15 35 15 20 21 7 11 13 8 10 22 9 23 24 11 25 26 12 27 28 15 29 30 14 16 17 18 31 19 32 20 33 20 34 36 37 38 1.2226 1.2297 1.3559 0.981 1.2245 1.361 1.4268 1.459 1.4247 1.4068 1.5201 1.5291 1.0965 1.5193 1.0989 1.0898 1.511 1.0928 1.0942 1.5214 1.0981 1.098 1.5085 1.0953 1.0928 1.4703 1.3928 1.3927 1.3948 1.0869 1.3948 1.0868 1.3949 1.0847 1.3948 1.0866 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 15 20 7 7 11 6 6 6 8 8 10 7 7 7 9 9 23 8 8 8 11 11 25 7 7 7 12 12 27 1 1 6 10 10 10 15 15 29 2 2 6 13 13 16 3 3 4 14 14 18 14 14 19 16 16 20 17 17 20 5 5 18 5 5 5 36 36 37 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 35 21 11 13 13 8 10 22 10 22 22 9 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 6 9 9 15 29 30 29 30 30 6 14 14 16 17 17 4 12 12 18 31 31 19 32 32 20 33 33 20 34 34 18 19 19 36 37 38 37 38 38 111.9238 117.0784 110.2547 120.0835 129.5392 103.2408 111.7241 109.4762 112.1657 110.8177 109.2913 103.676 108.6508 117.058 108.3123 112.531 106.3497 103.4382 111.7791 111.7989 110.758 108.9028 109.9748 112.5574 110.5006 109.1952 109.5706 109.4408 105.3168 128.7508 123.6121 107.578 111.9028 110.1092 111.5312 108.1163 105.9112 109.114 125.1721 117.2877 117.5363 119.8091 119.8815 120.3094 123.2752 112.9054 123.8069 119.8386 120.6412 119.5202 119.8451 120.6966 119.4582 120.0064 116.1538 123.8398 120.0027 119.6661 120.3312 120.0068 119.9953 119.9978 111.5544 111.5497 107.1704 112.2731 106.9672 106.9718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 35 35 21 21 20 20 20 11 11 11 13 13 13 7 7 13 13 7 7 11 11 6 6 6 10 10 10 22 22 22 6 6 6 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 26 7 7 7 27 27 27 28 28 28 10 10 29 29 30 30 2 2 6 6 13 13 17 17 13 13 16 16 14 14 31 31 14 14 32 32 16 16 33 33 17 17 34 34 3 3 5 5 5 5 5 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 20 20 21 21 21 7 7 7 7 7 7 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 12 18 19 36 37 38 8 10 22 8 10 22 1 9 1 9 2 14 2 14 9 23 24 9 23 24 9 23 24 12 27 28 12 27 28 12 27 28 11 25 26 11 25 26 11 25 26 1 6 1 6 1 6 15 29 30 15 29 30 15 29 30 3 4 3 4 3 4 16 17 16 17 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 5 19 5 19 5 18 5 18 -0.4693 -179.2245 0.0021 -179.9084 63.2045 -63.2469 179.9774 -24.141 96.5877 -142.2061 159.5107 -79.7606 41.4456 -172.7591 4.4879 3.1428 -179.6101 -4.4438 174.8186 -179.9999 -0.7375 33.8468 -81.2037 158.3969 -86.5808 158.3687 37.9693 150.9702 35.9197 -84.4797 -175.9742 -53.1165 62.2743 -60.5986 62.2592 177.6499 62.7124 -174.4299 -59.0391 -31.1422 -150.3432 85.8776 84.1491 -35.0519 -158.8311 -158.5725 82.2264 -41.5527 -165.4957 17.0821 -45.5936 136.9842 75.4664 -101.9558 -179.8749 -59.6034 61.6831 56.7474 177.0189 -61.6945 -58.2629 62.0086 -176.7048 -176.0547 5.1978 62.5174 -116.2301 -54.3237 126.9288 -90.673 89.297 90.0054 -90.0246 179.9719 -0.056 0.002 179.9741 -179.9583 0.0576 0.0116 -179.9725 -0.0097 179.9947 -179.9821 0.0223 -0.0174 179.9897 179.9669 -0.026 -179.9067 0.0039 0.0885 179.999 179.9203 0.0097 -0.0869 -179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10795 LenP2D= 34428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00187 0.00258 0.00366 0.00484 0.00913 0.01323 0.01340 0.01783 0.02109 0.02131 0.02156 0.02158 0.02162 0.02169 0.02176 0.02186 0.02205 0.02217 0.02259 0.02483 0.03272 0.03628 0.03791 0.04085 0.04287 0.04519 0.04676 0.04853 0.05171 0.05250 0.05478 0.06071 0.06612 0.07083 0.07812 0.08146 0.08610 0.09531 0.09992 0.10707 0.10725 0.12201 0.13172 0.13666 0.15272 0.15793 0.15936 0.15988 0.16009 0.16021 0.16062 0.16132 0.19057 0.21262 0.22039 0.22068 0.22963 0.23025 0.23379 0.24057 0.24311 0.24579 0.24804 0.25024 0.25117 0.26293 0.28830 0.29129 0.29888 0.30009 0.30787 0.30987 0.31850 0.33352 0.33786 0.33953 0.34021 0.34117 0.34160 0.34190 0.34210 0.34326 0.34458 0.34480 0.34557 0.34840 0.35184 0.35218 0.35280 0.35670 0.36198 0.38785 0.40788 0.42113 0.42590 0.44239 0.46306 0.46613 0.46899 0.48226 0.50623 0.51249 0.52081 0.55763 0.88076 0.92768 0.93654 RFO step: Lambda=-7.75234069D-08. 1 2 3 0.00225996 0.00000249 0.00000000 0.00000169 0.00000073 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 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.36922 2.40119 2.65269 1.88212 2.36212 2.63989 2.77239 2.83914 2.69526 2.71183 2.94096 2.92538 2.08568 2.91758 2.08656 2.08422 2.89631 2.08092 2.09175 2.91031 2.09010 2.08786 2.86647 2.08981 2.09591 2.80837 2.68115 2.68931 2.65892 2.06894 2.64761 2.06436 2.68312 2.06672 2.68300 2.06657 2.09166 2.09156 2.07776 1.90576 2.05796 1.96105 2.05196 2.25106 1.80715 1.92082 1.87797 1.99466 1.95571 1.90238 1.82645 1.92047 1.94899 1.91926 1.96773 1.88103 1.82844 1.99635 1.96066 1.91428 1.88803 1.87345 1.94768 1.92743 1.90234 1.91861 1.90167 1.86395 2.21482 2.19817 1.87015 1.96570 1.94237 1.94530 1.89108 1.86717 1.84650 2.05796 2.12127 2.10329 2.04657 2.15971 2.07269 2.12834 1.93491 2.21984 2.11721 2.06656 2.09940 2.10470 2.10075 2.07770 2.07863 2.08795 2.11659 2.09423 2.11917 2.06975 2.17377 2.01097 2.09844 1.94118 1.94043 1.83287 1.91584 1.91597 1.91599 -0.00247 3.12519 -0.00965 3.13714 1.07571 -1.06501 -3.13606 -0.21938 1.91981 -2.29264 2.73227 -1.41173 0.65901 3.05081 -0.08206 0.12621 -3.00667 -0.27569 2.82712 2.63936 -0.54101 0.42509 -1.63610 2.55899 -1.66428 2.55771 0.46961 2.44387 0.38268 -1.70542 2.91879 -1.22477 0.81772 -1.34002 0.79961 2.84210 0.86309 3.00272 -1.23798 -0.47874 -2.57521 1.56671 1.58327 -0.51320 -2.65447 -2.60035 1.58637 -0.55490 -2.78028 0.35271 -0.62994 2.50304 1.40829 -1.74191 3.02307 -1.13250 0.92429 0.87840 3.00601 -1.22039 -1.15865 0.96896 3.02575 2.94404 -0.21240 0.78766 -2.36878 -1.19594 1.93081 -0.45919 2.58241 2.72261 -0.51897 3.07394 -0.06183 0.02717 -3.10860 -3.04488 0.08755 -0.00468 3.12775 -0.02562 3.12193 3.11004 -0.02559 -0.01871 3.13180 3.13193 -0.00075 -3.13447 0.00169 0.00106 3.13721 -3.12623 0.02031 0.00670 -3.12994 0.00003 0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00002 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 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 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00004 0.00013 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00028 0.00001 -0.00027 -0.00018 -0.00004 -0.00005 0.00000 0.00003 0.00003 0.00003 -0.00003 0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00004 -0.00002 0.00011 0.00011 -0.00010 -0.00004 0.00000 0.00005 -0.00001 0.00005 0.00000 -0.00008 0.00001 0.00000 -0.00001 0.00002 0.00013 -0.00006 -0.00019 0.00002 0.00030 -0.00012 0.00002 -0.00010 -0.00016 0.00024 0.00011 -0.00020 0.00004 0.00010 -0.00007 0.00016 -0.00003 -0.00014 0.00004 -0.00007 0.00009 -0.00002 0.00009 -0.00021 0.00022 0.00017 0.00008 -0.00007 -0.00019 0.00005 -0.00004 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-0.00001 0.00018 0.00010 0.00011 0.00003 0.00014 0.00020 0.00003 0.00009 -0.00014 -0.00015 -0.00006 -0.00007 -0.00002 0.00000 -0.00007 -0.00006 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00006 0.00001 -0.00001 0.00012 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00004 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00009 -0.00005 -0.00003 0.00020 -0.00009 0.00009 0.00011 -0.00003 -0.00003 -0.00004 -0.00009 -0.00006 0.00001 -0.00011 0.00010 0.00014 -0.00014 0.00004 -0.00006 0.00003 0.00007 0.00007 0.00003 -0.00016 0.00000 0.00001 0.00015 -0.00004 -0.00001 0.00004 -0.00003 0.00009 0.00009 0.00012 -0.00008 -0.00010 -0.00014 -0.00006 0.00000 0.00007 0.00004 -0.00006 -0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00006 0.00003 0.00005 -0.00008 -0.00001 -0.00005 0.00006 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00003 -0.00007 0.00002 0.00003 0.00002 0.00002 -0.00005 -0.00003 0.00013 0.00023 0.00018 -0.00059 -0.00063 -0.00056 0.00004 0.00000 0.00006 0.00008 0.00018 -0.00060 -0.00050 -0.00009 0.00037 0.00062 0.00108 0.00076 0.00097 0.00082 0.00072 0.00093 0.00079 0.00082 0.00103 0.00089 0.00057 0.00049 0.00035 0.00050 0.00042 0.00028 0.00040 0.00032 0.00019 -0.00065 -0.00062 -0.00068 -0.00083 -0.00079 -0.00086 -0.00066 -0.00062 -0.00069 0.00041 0.00030 0.00038 0.00028 0.00052 0.00042 -0.00065 -0.00063 -0.00067 -0.00048 -0.00045 -0.00049 -0.00053 -0.00051 -0.00054 0.00199 0.00199 0.00188 0.00188 0.00213 0.00213 0.00032 0.00004 -0.00016 -0.00044 -0.00018 -0.00018 0.00008 0.00009 0.00035 0.00017 0.00007 -0.00011 -0.00015 0.00000 -0.00015 0.00000 -0.00016 -0.00014 0.00002 0.00004 0.00008 0.00006 -0.00007 -0.00009 0.00008 0.00009 0.00006 0.00007 0.00003 0.00015 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00022 0.00008 -0.00025 -0.00018 -0.00003 -0.00005 0.00000 0.00005 0.00000 0.00009 -0.00003 0.00002 0.00009 -0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00013 0.00012 -0.00014 -0.00005 0.00000 0.00009 0.00001 0.00009 0.00000 -0.00008 0.00000 0.00001 0.00000 0.00001 0.00007 0.00004 -0.00024 0.00000 0.00050 -0.00022 0.00012 0.00001 -0.00020 0.00022 0.00007 -0.00030 -0.00001 0.00011 -0.00018 0.00026 0.00011 -0.00028 0.00008 -0.00013 0.00012 0.00005 0.00016 -0.00018 0.00007 0.00017 0.00008 0.00008 -0.00022 0.00004 0.00001 -0.00005 0.00012 -0.00016 0.00020 -0.00008 0.00004 -0.00014 -0.00008 -0.00021 0.00030 -0.00020 0.00028 -0.00008 0.00008 -0.00010 0.00003 0.00004 -0.00008 0.00004 0.00003 0.00017 -0.00020 0.00003 -0.00009 0.00006 0.00007 -0.00018 0.00011 0.00003 0.00007 -0.00010 0.00002 -0.00001 0.00005 -0.00002 -0.00004 0.00001 0.00007 0.00001 -0.00012 -0.00009 0.00021 0.00024 0.00021 -0.00179 -0.00209 -0.00194 -0.00050 -0.00080 -0.00065 0.00051 0.00067 -0.00088 -0.00072 0.00030 0.00079 0.00173 0.00222 0.00216 0.00255 0.00235 0.00227 0.00265 0.00245 0.00215 0.00254 0.00234 -0.00017 -0.00014 -0.00027 -0.00049 -0.00046 -0.00059 -0.00029 -0.00026 -0.00039 -0.00181 -0.00181 -0.00199 -0.00208 -0.00208 -0.00226 -0.00189 -0.00190 -0.00207 0.00089 0.00074 0.00089 0.00073 0.00117 0.00102 -0.00058 -0.00071 -0.00086 -0.00060 -0.00073 -0.00088 -0.00043 -0.00056 -0.00070 0.00351 0.00345 0.00369 0.00363 0.00387 0.00381 -0.00004 0.00001 -0.00056 -0.00051 0.00011 0.00018 0.00004 0.00011 -0.00009 -0.00016 -0.00004 -0.00012 0.00003 0.00010 -0.00005 0.00002 -0.00002 0.00006 0.00005 0.00013 -0.00006 -0.00009 -0.00013 -0.00016 0.00006 0.00009 -0.00002 0.00001 2.36924 2.40135 2.65266 1.88210 2.36210 2.63988 2.77240 2.83936 2.69534 2.71158 2.94078 2.92534 2.08563 2.91758 2.08661 2.08422 2.89640 2.08089 2.09178 2.91041 2.09008 2.08788 2.86646 2.08985 2.09590 2.80850 2.68127 2.68917 2.65887 2.06893 2.64770 2.06437 2.68320 2.06673 2.68292 2.06658 2.09167 2.09156 2.07777 1.90583 2.05800 1.96081 2.05196 2.25156 1.80693 1.92094 1.87798 1.99446 1.95593 1.90245 1.82615 1.92045 1.94910 1.91908 1.96799 1.88114 1.82815 1.99643 1.96053 1.91440 1.88808 1.87361 1.94750 1.92750 1.90251 1.91870 1.90175 1.86372 2.21487 2.19818 1.87011 1.96582 1.94221 1.94550 1.89100 1.86721 1.84636 2.05788 2.12106 2.10359 2.04638 2.15998 2.07261 2.12842 1.93480 2.21987 2.11725 2.06648 2.09944 2.10473 2.10092 2.07750 2.07867 2.08786 2.11665 2.09431 2.11898 2.06986 2.17380 2.01104 2.09834 1.94120 1.94041 1.83292 1.91582 1.91593 1.91601 -0.00240 3.12520 -0.00977 3.13705 1.07593 -1.06477 -3.13585 -0.22117 1.91771 -2.29458 2.73177 -1.41253 0.65836 3.05133 -0.08139 0.12533 -3.00738 -0.27540 2.82791 2.64109 -0.53879 0.42725 -1.63355 2.56134 -1.66202 2.56037 0.47207 2.44602 0.38521 -1.70309 2.91862 -1.22491 0.81744 -1.34051 0.79915 2.84151 0.86280 3.00246 -1.23837 -0.48055 -2.57702 1.56472 1.58119 -0.51528 -2.65673 -2.60224 1.58447 -0.55697 -2.77938 0.35344 -0.62905 2.50377 1.40947 -1.74089 3.02249 -1.13321 0.92343 0.87780 3.00528 -1.22126 -1.15907 0.96841 3.02505 2.94755 -0.20894 0.79135 -2.36515 -1.19207 1.93462 -0.45923 2.58242 2.72206 -0.51947 3.07405 -0.06165 0.02721 -3.10849 -3.04497 0.08739 -0.00472 3.12763 -0.02559 3.12203 3.10999 -0.02556 -0.01873 3.13185 3.13198 -0.00062 -3.13453 0.00159 0.00092 3.13705 -3.12617 0.02040 0.00668 -3.12993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.009968 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.386368e-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 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 14 14 16 16 17 17 18 18 19 19 21 21 21 11 13 15 35 15 20 21 7 11 13 8 10 22 9 23 24 11 25 26 12 27 28 15 29 30 14 16 17 18 31 19 32 20 33 20 34 36 37 38 1.2537 1.2707 1.4037 0.996 1.25 1.397 1.4671 1.5024 1.4263 1.435 1.5563 1.548 1.1037 1.5439 1.1042 1.1029 1.5327 1.1012 1.1069 1.5401 1.106 1.1048 1.5169 1.1059 1.1091 1.4861 1.4188 1.4231 1.407 1.0948 1.4011 1.0924 1.4198 1.0937 1.4198 1.0936 1.1069 1.1068 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 20 7 7 11 6 6 6 8 8 10 7 7 7 9 9 23 8 8 8 11 11 25 7 7 7 12 12 27 1 1 6 10 10 10 15 15 29 2 2 6 13 13 16 3 3 4 14 14 18 14 14 19 16 16 20 17 17 20 5 5 18 5 5 5 36 36 37 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 35 21 11 13 13 8 10 22 10 22 22 9 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 6 9 9 15 29 30 29 30 30 6 14 14 16 17 17 4 12 12 18 31 31 19 32 32 20 33 33 20 34 34 18 19 19 36 37 38 37 38 38 109.192 117.9124 112.3601 117.5687 128.976 103.5422 110.0548 107.6 114.2853 112.0539 108.9984 104.6478 110.0346 111.6687 109.9658 112.7426 107.7751 104.7618 114.3822 112.3378 109.6801 108.1761 107.3408 111.5936 110.4338 108.9962 109.9283 108.9578 106.7962 126.9001 125.9459 107.152 112.6263 111.2896 111.4575 108.3509 106.9812 105.7968 117.9124 121.5396 120.5095 117.26 123.7421 118.7563 121.9449 110.862 127.1875 121.3073 118.4054 120.2865 120.5903 120.3642 119.0435 119.097 119.6305 121.2716 119.9908 121.4192 118.5881 124.5476 115.22 120.2317 111.2214 111.1783 105.0158 109.7695 109.777 109.7784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 35 35 21 21 20 20 20 11 11 11 13 13 13 7 7 13 13 7 7 11 11 6 6 6 10 10 10 22 22 22 6 6 6 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 26 7 7 7 27 27 27 28 28 28 10 10 29 29 30 30 2 2 6 6 13 13 17 17 13 13 16 16 14 14 31 31 14 14 32 32 16 16 33 33 17 17 34 3 3 5 5 5 5 5 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 20 20 21 21 21 7 7 7 7 7 7 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 12 18 19 36 37 38 8 10 22 8 10 22 1 9 1 9 2 14 2 14 9 23 24 9 23 24 9 23 24 12 27 28 12 27 28 12 27 28 11 25 26 11 25 26 11 25 26 1 6 1 6 1 6 15 29 30 15 29 30 15 29 30 3 4 3 4 3 4 16 17 16 17 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 5 19 5 19 5 18 5 -0.1417 179.06 -0.5526 179.7449 61.6338 -61.0204 -179.683 -12.5694 109.9969 -131.3585 156.5475 -80.8862 37.7584 174.7987 -4.7017 7.2312 -172.2693 -15.796 161.9819 151.2244 -30.9977 24.3558 -93.7417 146.6191 -95.3565 146.5461 26.9068 140.0232 21.9257 -97.7136 167.2342 -70.1741 46.8517 -76.7772 45.8144 162.8402 49.4517 172.0433 -70.9309 -27.4298 -147.5486 89.7657 90.7146 -29.4042 -152.0899 -148.9891 90.8921 -31.7935 -159.298 20.2085 -36.0928 143.4137 80.6892 -99.8043 173.2092 -64.8876 52.9577 50.3287 172.2318 -69.9229 -66.3856 55.5175 173.3628 168.681 -12.1694 45.1294 -135.7209 -68.5225 110.6272 -26.3098 147.9614 155.9943 -29.7345 176.1239 -3.5427 1.5569 -178.1097 -174.4588 5.0161 -0.268 179.2069 -1.4681 178.8737 178.1923 -1.4659 -1.0718 179.4388 179.4464 -0.043 -179.5919 0.0966 0.0605 179.749 -179.1199 1.1637 0.3839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1641999999998 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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 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 O 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13248 0.85916 0.97735 0.83949 1.12000 1.18400 1.09145 0.24768 0.38221 0.32522 1.13249 0.85916 0.97554 0.85243 1.29429 1.06793 1.02853 0.39929 0.30861 0.27314 1.13228 0.85944 0.95127 0.86757 1.03267 1.20702 1.24060 0.22217 0.41670 0.46600 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0.91866 0.84332 0.87025 0.04749 0.20664 0.21714 1.17435 0.81399 0.75332 0.53469 0.93306 0.84538 0.85364 0.12652 0.17726 0.13824 1.17426 0.81407 0.74722 0.51204 0.93730 0.85961 0.86867 0.09734 0.20158 0.16242 1.17430 0.81409 0.74918 0.52316 0.91293 0.85855 0.87933 0.03161 0.20356 0.20908 1.17439 0.81400 0.77935 0.25824 0.79991 0.88744 0.88280 -0.06208 0.05886 0.05136 1.17427 0.81430 0.74874 0.67915 0.84378 0.89760 0.92667 0.15592 0.15089 0.17460 0.51897 0.20069 0.51716 0.24173 0.51972 0.24222 0.51292 0.21964 0.51267 0.22432 0.51550 0.25495 0.51297 0.21169 0.51074 0.22488 0.51487 0.23691 0.52076 0.24258 0.51945 0.23681 0.52010 0.23096 0.51527 0.23214 0.47678 0.13960 0.51669 0.26031 0.51655 0.25840 0.51654 0.23324 -2.4209 3.7788 0.8297 4.5638 -87.0921 -123.5703 -128.2319 1.1161 7.9563 6.8008 25.8727 -10.6055 -15.2672 1.1161 7.9563 6.8008 16.5791 11.3869 -5.2181 -15.8349 3.4126 14.0463 -8.5176 6.3019 1.9322 15.3583 -7267.2985 -1250.9584 -677.0926 656.9614 391.0865 -32.6303 -6.9737 3.1708 20.9221 -1753.5371 -1698.6564 -334.6057 -3.4967 -17.0471 -12.9615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,16,17,8,10,18,19,9,12,14,7,20,11,15,13,6,1,3,4,2,5/E:(2,3)(6,7)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:38O1O1OO1ONCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s1s6s9;s10;s2s6;s13;s3s4s12;s14;s14;s16;s17;s5s18s19;s5;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s17;s18;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.273400 0.000000 8.322211 6.338304 0.000000 7.087173 5.878601 2.321579 0.000000 5.965999 6.423105 11.578593 10.053854 0.000000 2.398627 2.319718 6.213019 5.296849 6.603603 0.000000 3.643644 2.753777 4.958724 4.423906 8.008478 1.502407 0.000000 3.630492 4.135484 5.547252 5.085636 8.917890 2.402974 1.556289 0.000000 2.485333 4.614594 6.666508 5.723965 8.181992 2.381727 2.453760 1.543918 0.000000 4.582908 3.372511 3.769136 2.907304 8.298244 2.499755 1.548042 2.607717 3.360024 0.000000 1.253736 3.638666 7.135761 6.045800 6.703680 1.426271 2.433487 2.436924 1.532660 3.435308 0.000000 5.996379 4.300839 2.405816 2.481006 9.724651 3.860238 2.554026 3.274608 4.414701 1.540071 4.787614 0.000000 3.086629 1.270657 6.700971 5.851329 5.711495 1.435040 2.512414 3.720857 3.789545 3.228449 2.582321 4.501100 0.000000 3.089439 2.408047 7.891172 6.759077 4.228645 2.536400 3.870221 4.931695 4.612804 4.406827 3.156302 5.787127 1.486126 0.000000 7.058767 5.433837 1.403743 1.249980 10.351696 5.040724 3.910080 4.576156 5.518297 2.543655 5.910269 1.516869 5.600386 6.717743 0.000000 4.225282 2.856287 8.840449 7.872551 3.748763 3.764791 4.991740 6.105575 5.889240 5.572066 4.420081 6.827381 2.480547 1.418806 7.767603 0.000000 2.878931 3.660193 8.297775 6.807540 3.675551 3.069040 4.455797 5.324334 4.655378 4.763931 3.234753 6.262313 2.565804 1.423121 7.006939 2.445615 0.000000 4.977588 4.238685 10.023437 8.886278 2.493415 4.974224 6.284511 7.343250 6.944354 6.769800 5.425844 8.078741 3.791035 2.463221 8.912062 1.407041 2.835146 0.000000 3.897456 4.808043 9.525993 7.931149 2.378560 4.459641 5.855485 6.698858 5.925953 6.102023 4.505491 7.588200 3.836625 2.453072 8.234134 2.818936 1.401053 2.462058 0.000000 4.836086 5.044716 10.331375 8.908535 1.396971 5.250558 6.645049 7.595501 6.956114 6.991770 5.456417 8.409772 4.316967 2.835064 9.116736 2.436949 2.442822 1.419845 1.419785 0.000000 7.106784 7.104846 12.559546 11.176738 1.467086 7.630725 9.010379 9.982114 9.345048 9.366143 7.830015 10.731196 6.583088 5.143558 11.400155 4.297536 4.895072 2.891739 3.726924 2.454115 0.000000 4.335522 2.360757 4.989709 4.901125 8.326458 2.116162 1.103692 2.220375 3.345801 2.174164 3.215395 2.705167 2.619223 4.100639 4.169825 4.975688 4.976286 6.351678 6.342668 6.933944 9.187654 0.000000 3.999733 4.345229 6.155847 6.006395 9.358337 2.938498 2.195133 1.104160 2.183356 3.481513 2.941904 3.940479 4.084551 5.333462 5.348429 6.352167 5.903388 7.629332 7.255642 8.021381 10.326236 2.381469 0.000000 4.557259 4.946193 4.945572 4.612252 9.807114 3.323424 2.214962 1.102924 2.217368 2.687620 3.374725 2.934101 4.623303 5.851360 4.071357 7.062873 6.156956 8.297509 7.530044 8.498281 10.915174 2.834268 1.783020 0.000000 2.715007 5.412018 7.589404 6.741895 8.662812 3.256253 3.397606 2.236060 1.101174 4.424166 2.167574 5.372428 4.580380 5.301123 6.503948 6.493197 5.322788 7.491023 6.499241 7.490104 9.799703 4.139773 2.431572 2.820005 0.000000 2.936560 5.228310 6.513156 5.286987 8.345407 2.955482 2.977207 2.215396 1.106909 3.390228 2.152374 4.449838 4.340435 5.030123 5.293232 6.397829 4.802865 7.358807 6.011201 7.188775 9.607204 4.013423 3.080012 2.455494 1.778885 0.000000 4.452116 4.203206 4.082725 2.683428 8.343860 2.841353 2.194373 2.768366 3.119881 1.106033 3.380849 2.180893 3.773487 4.728393 2.726879 6.024065 4.760168 7.103521 6.046426 7.108707 9.527856 3.092843 3.818394 2.680101 4.188970 2.795610 0.000000 4.776812 2.911106 4.037914 3.015591 7.619690 2.633797 2.174990 3.525150 4.099067 1.104848 3.782888 2.167504 2.869463 3.889455 2.836063 4.952709 4.283125 6.092236 5.538735 6.336539 8.638399 2.570451 4.330934 3.761445 5.182812 4.132274 1.774890 0.000000 6.450250 4.005804 2.544120 3.233790 9.865657 4.145110 2.860311 3.778918 5.054600 2.198078 5.259098 1.105880 4.513811 5.865025 2.140121 6.722268 6.558226 8.021891 7.867916 8.526689 10.751804 2.566249 4.211783 3.606217 5.974523 5.274383 3.105148 2.495374 0.000000 6.164516 4.955535 2.702913 3.098695 10.457540 4.218280 2.770387 2.942296 4.220148 2.202640 4.917277 1.109108 5.086560 6.431082 2.124549 7.515490 6.892142 8.800928 8.258455 9.126456 11.490349 2.940418 3.494716 2.309926 5.038647 4.280244 2.608657 3.100303 1.766602 0.000000 4.813008 2.547381 8.773393 8.086092 4.658199 4.012809 5.034361 6.197975 6.218049 5.710755 4.841786 6.799670 2.645584 2.165537 7.824339 1.094833 3.431089 2.175367 3.913334 3.434869 4.968903 4.776905 6.301126 7.159329 6.806933 6.848364 6.335740 5.109793 6.525541 7.470896 0.000000 2.501700 4.002279 7.817281 6.176728 4.532646 2.806686 4.084111 4.784974 3.976023 4.262087 2.738533 5.796270 2.817696 2.188688 6.466867 3.441585 1.092412 3.927502 2.154617 3.427572 5.847695 4.814076 5.502003 5.513443 4.690027 3.929492 4.038931 3.935039 6.262799 6.355511 4.339525 0.000000 5.947724 4.891701 10.808935 9.786844 2.788138 5.904646 7.159066 8.243171 7.915821 7.678447 6.401363 8.915605 4.647422 3.447721 9.763137 2.167364 3.928728 1.093662 3.460486 2.196405 2.591651 7.107129 8.446796 9.216158 8.426957 8.388053 8.087553 6.969969 8.760046 9.651998 2.500027 5.021111 0.000000 4.321287 5.773266 10.013967 8.237742 2.556414 5.159210 6.519066 7.244838 6.319427 6.648526 5.014765 8.151907 4.739959 3.452982 8.678510 3.912170 2.180895 3.442031 1.093584 2.167402 4.021081 7.126950 7.880231 8.004038 6.852657 6.239907 6.423058 6.128726 8.542730 8.799732 5.006565 2.501566 4.352384 0.000000 9.028247 7.129047 0.995973 2.395535 12.060569 6.984586 5.803827 6.385435 7.405145 4.499425 7.874388 3.273987 7.451049 8.554577 1.970193 9.511611 8.861482 10.631470 10.029737 10.865144 13.062394 5.908868 7.057117 5.743606 8.341766 7.139509 4.659619 4.675873 3.487496 3.587996 9.496524 8.346515 11.424541 10.448691 0.000000 7.553389 6.913546 12.279583 10.991800 2.133791 7.738896 9.027932 10.132344 9.645294 9.292514 8.131429 10.573893 6.565834 5.205032 11.189910 4.225740 5.135492 2.880245 4.100804 2.781569 1.106859 9.118637 10.484330 11.040216 10.189093 9.921087 9.538212 8.476233 10.510102 11.399592 4.760009 6.129681 2.385454 4.520887 12.759956 0.000000 6.996435 7.077657 12.861193 11.592281 2.133218 7.628796 9.029599 9.928312 9.298466 9.559673 7.773184 10.920056 6.581258 5.192115 11.716675 4.224818 5.121540 2.878415 4.094779 2.776582 1.106808 9.140093 10.159650 10.918447 9.660872 9.670521 9.780605 8.902795 10.897388 11.616524 4.771901 6.114003 2.389868 4.518479 13.432200 1.810772 0.000000 7.892287 8.152919 13.451652 11.969351 2.048681 8.566456 9.963831 10.896740 10.175731 10.270645 8.681628 11.658868 7.580981 6.118179 12.267850 5.361412 5.709840 3.962487 4.426672 3.325936 1.099504 10.196635 11.274895 11.812200 10.604428 10.372193 10.360518 9.541893 11.725473 12.422164 6.064025 6.580996 3.685823 4.478537 13.914985 1.804886 1.804859 0.000000 0.5454808 0.1287659 0.1171080 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10719 LenP2D= 33968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1010.90621549391 -1010.68563186146 0.220583632450 -1011.23934906645 -0.553717204990 -1011.32965182556 -0.090302759113 -1011.39076909668 -0.061117271119 -1011.39888383292 -0.008114736242 -1011.39938419834 -0.000500365417 -1011.39945136679 -0.000067168450 -1011.39946123954 -0.000009872755 -1011.39966378337 -0.000202543822 -1011.39966362535 0.000000158017 -1011.39966411524 -0.000000489889 -1011.39966422771 -0.000000112470 -1011.39966426277 -0.000000035060 -1011.39966426603 -0.000000003263 -1011.39966426610 -0.000000000072 -1011.39966426611 -0.000000000008 -1011.39966426612 -0.000000000013 -1011.39966427 18 1.008140726583e+03 -5.645881666746e+03 1.985622638771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 2818572288 MDV= 2371650644 LenX= 2371650644 LenY= 2371590667 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.52436910e-01 1.48670807e+00 3.26430328e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040269105 -0.000858264 -0.015339813 -0.036672829 -0.021864815 0.036991376 -0.025148843 0.016125450 0.010817729 0.012107392 -0.034002793 -0.025865607 0.014971628 -0.019271483 -0.025373308 0.002426277 -0.005220008 0.003002607 -0.023014040 -0.002734570 0.013004873 0.000496844 0.018998946 0.005948093 -0.005849240 0.005717226 0.004950984 0.003854368 -0.010057628 -0.002767161 -0.017234499 0.000322550 0.000993359 -0.003588810 -0.001740408 -0.002167748 0.022830710 0.014605250 -0.026525589 -0.001526792 0.013088612 -0.005007258 0.017687181 0.014252122 0.016072864 0.001875581 0.002180159 0.003098811 0.002774953 -0.006564371 -0.007099968 -0.007560216 0.012279603 0.017509774 -0.002824708 -0.012387439 -0.011558039 -0.003160852 0.009083270 0.010564913 0.019834823 0.002434566 -0.002359486 0.000234781 -0.003354036 0.005404929 0.000351894 0.003726090 0.004052322 -0.007289936 -0.004051989 0.000774151 0.003351290 0.003436275 -0.006371809 -0.001141827 0.000092473 -0.007776457 0.001117316 0.001453230 -0.005590374 0.001031357 -0.004096178 0.001527759 -0.004144704 0.003024170 0.007122286 -0.003529261 0.008478032 0.002946179 -0.001933800 0.003868372 0.004063536 -0.004309801 -0.002630810 -0.002720252 0.006603004 0.000825060 -0.000506950 0.003751865 -0.002681963 -0.003767744 -0.004894807 -0.008958153 -0.005853430 -0.001409600 0.002214765 0.008930565 -0.002728307 0.008006852 0.003669476 0.002392502 -0.003738163 -0.004795593 0.040269105 0.011806036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.43208327953 -1011.43210604533 -0.000022765802 -1011.43210583607 0.000000209264 -1011.43210614060 -0.000000304527 -1011.43210619477 -0.000000054173 -1011.43210620047 -0.000000005702 -1011.43210620077 -0.000000000298 -1011.43210620074 0.000000000030 -1011.43210620079 -0.000000000049 -1011.43210620 9 1.006706843063e+03 -5.580804146119e+03 1.954084071294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 2818572288 MDV= 2371650644 LenX= 2371650644 LenY= 2371590667 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817228 -18.802557 -18.775290 -18.753473 -18.750835 -14.051081 -10.046750 -10.016539 -10.015603 -9.975237 -9.957311 -9.954106 -9.928834 -9.920002 -9.919838 -9.918492 -9.915528 -9.915202 -9.912965 -9.911385 -9.906984 -1.023700 -0.978455 -0.972605 -0.954720 -0.943867 -0.869826 -0.784653 -0.749284 -0.729652 -0.700722 -0.686070 -0.672076 -0.647697 -0.611249 -0.596466 -0.563317 -0.558086 -0.547840 -0.529444 -0.494326 -0.477677 -0.466543 -0.460119 -0.440833 -0.435901 -0.429430 -0.420090 -0.415992 -0.413850 -0.405900 -0.403420 -0.384253 -0.381631 -0.379375 -0.375351 -0.368867 -0.360502 -0.353069 -0.352269 -0.345733 -0.339138 -0.336924 -0.335924 -0.329468 -0.316254 -0.303875 -0.300531 -0.285465 -0.283490 -0.281452 -0.241459 -0.238210 -0.232427 -0.225909 -0.208965 -0.199947 -0.089398 -0.058950 -0.041173 -0.034870 0.009765 0.031604 0.037292 0.063004 0.067049 0.085443 0.088840 0.094581 0.095552 0.100854 0.107783 0.117513 0.129319 0.133350 0.136645 0.137625 0.143997 0.150335 0.154026 0.160304 0.163141 0.166679 0.175023 0.183021 0.187190 0.191677 0.199163 0.203180 0.206763 0.211142 0.220291 0.223094 0.226234 0.238308 0.244024 0.252092 0.261904 0.268254 0.275419 0.279963 0.281899 0.289199 0.291115 0.295669 0.300039 0.305386 0.323571 0.337974 0.339456 0.343118 0.350735 0.365772 0.367475 0.370324 0.378268 0.380095 0.385610 0.387922 0.393836 0.406881 0.408254 0.414183 0.421142 0.423980 0.432295 0.437375 0.443269 0.451292 0.456065 0.462565 0.479324 0.489487 0.498989 0.501207 0.520901 0.528245 0.542000 0.552986 0.560234 0.578037 0.586760 0.603481 0.612424 0.620699 0.639289 0.657065 0.661207 0.671908 0.703078 0.714354 0.728154 0.745699 0.757812 0.759878 0.771015 0.774458 0.797441 0.814328 0.827270 0.843597 0.848821 0.865330 0.872592 0.882756 0.892289 0.909394 0.924485 0.929585 0.948314 0.957734 0.967228 0.977835 1.003588 1.007134 1.017629 1.038922 1.042501 1.048299 1.063664 1.077613 1.078857 1.099793 1.111642 1.131842 1.145665 1.162071 1.185758 1.204226 1.217190 1.258481 1.276915 1.307342 1.338762 1.388937 1.448120 1.493290 1.546930 1.556575 1.676931 1.685152 1.719198 1.777026 22.281205 22.377636 22.412791 22.489583 22.505789 22.512387 22.565114 22.575376 22.577544 22.621933 22.650533 22.652700 22.681127 22.722882 22.779280 31.523496 41.445113 41.516663 41.546067 41.547735 41.562032 29.116139 29.116356 29.117190 29.116659 29.117118 22.044489 15.957953 15.957592 15.956770 15.957071 15.958252 15.958808 15.955779 15.956058 15.956559 15.953372 15.954346 15.954453 15.954279 15.956905 15.954137 2.511497 2.545425 2.388059 2.624392 2.857309 2.108709 1.556114 1.527227 1.503098 1.690443 1.621791 1.646950 1.664867 1.629136 1.705730 1.572889 1.508970 1.706946 1.553031 1.202564 1.690548 1.561584 1.031738 1.454177 1.357464 1.567968 1.174283 1.790964 1.863343 1.256550 1.439799 1.343045 1.454629 1.394652 1.809284 1.542220 1.806819 1.701326 1.271164 1.760800 1.691349 1.436428 1.785138 1.541832 1.585882 1.233368 1.456660 2.000973 2.395404 1.641536 2.430702 1.583031 1.783999 2.249495 2.324425 1.845412 1.967376 2.265708 1.482766 1.961855 2.033198 1.580068 1.911516 1.415790 1.245523 1.206390 1.195599 1.278281 1.296298 1.523247 1.500712 1.427070 1.322854 1.634257 1.632756 1.660901 1.727722 1.962208 1.568039 1.553281 1.188164 1.813304 1.572461 1.846618 1.488157 1.705536 1.415289 1.451092 1.108395 1.519095 1.413399 1.510172 1.142039 1.708521 1.460510 1.650757 1.599474 1.253747 1.820775 1.819032 1.516331 1.836735 1.639957 1.501306 1.817606 1.487500 1.494151 1.532147 1.818972 1.593911 1.814376 1.862847 2.000829 1.683167 1.885660 1.858448 2.309592 1.865995 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PT8325.400S 2017-08-27T00:46:50.000+02:00 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 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.159034 -0.191402 -0.395721 -0.212183 -0.237593 -0.193499 -0.058273 -0.495777 -0.561334 -0.404533 0.172569 -0.507859 0.037050 0.364287 0.158693 -0.395727 -0.350446 -0.374515 -0.355782 0.355750 -0.565934 0.280339 0.241115 0.238054 0.267439 0.263004 0.229551 0.275331 0.264379 0.248219 0.236668 0.243736 0.248940 0.252589 0.383624 0.223000 0.225052 0.250222 0.00000 -14.05108 -10.04675 -10.01654 -10.01560 -9.97524 -9.95731 -9.95411 -9.92883 -9.92000 -9.91984 -9.91849 -9.91553 -9.91520 -9.91296 -9.91138 -9.90698 -1.02370 -0.97845 -0.97260 -0.95472 -0.94387 -0.86983 -0.78465 -0.74928 -0.72965 -0.70072 -0.68607 -0.67208 -0.64770 -0.61125 -0.59647 -0.56332 -0.55809 -0.54784 -0.52944 -0.49433 -0.47768 -0.46654 -0.46012 -0.44083 -0.43590 -0.42943 -0.42009 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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-0.000012191 -0.000011310 0.000001996 0.000010842 -0.000001329 -0.000010900 0.000015142 0.000004837 -0.000008134 0.000007842 -0.000000704 -0.000000718 -0.000017218 -0.000021732 -0.000005954 0.000000789 0.000005553 -0.000016898 -0.000005420 -0.000002772 -0.000008231 0.000007949 0.000011475 0.000000698 -0.000002986 0.000009119 -0.000004411 -0.000003635 0.000002826 -0.000000055 -0.000009209 0.000007525 274.1641999999998 AuxInfo=1/0/N:21,16,17,8,10,18,19,9,12,14,7,20,11,15,13,6,1,3,4,2,5/E:(2,3)(6,7)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:38O1O1OO1ONCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s1s6s9;s10;s2s6;s13;s3s4s12;s14;s14;s16;s17;s5s18s19;s5;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s17;s18;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000124472 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:21,16,17,8,10,18,19,9,12,14,7,20,11,15,13,6,1,3,4,2,5/E:(2,3)(6,7)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:38O1O1OO1ONCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s1s6s9;s10;s2s6;s13;s3s4s12;s14;s14;s16;s17;s5s18s19;s5;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s17;s18;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31223.inp" -scrdir="/scratch/" chk=000124472-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000124472 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000062 0.067873 0.023890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.886468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1608.5811817637 244 572 244 77 77 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 38 38 38 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 0 274.1641999999998 AuxInfo=1/0/N:21,16,17,8,10,18,19,9,12,14,7,20,11,15,13,6,1,3,4,2,5/E:(2,3)(6,7)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:38O1O1OO1ONCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s1s6s9;s10;s2s6;s13;s3s4s12;s14;s14;s16;s17;s5s18s19;s5;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s17;s18;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.273400 0.000000 8.322211 6.338304 0.000000 7.087173 5.878601 2.321579 0.000000 5.966000 6.423105 11.578594 10.053855 0.000000 2.398626 2.319718 6.213019 5.296850 6.603603 0.000000 3.643644 2.753777 4.958724 4.423907 8.008479 1.502408 0.000000 3.630491 4.135484 5.547253 5.085637 8.917890 2.402974 1.556289 0.000000 2.485333 4.614593 6.666507 5.723965 8.181993 2.381726 2.453759 1.543917 0.000000 4.582907 3.372510 3.769136 2.907305 8.298244 2.499755 1.548043 2.607718 3.360024 0.000000 1.253735 3.638666 7.135761 6.045800 6.703680 1.426270 2.433488 2.436924 1.532660 3.435308 0.000000 5.996379 4.300838 2.405816 2.481007 9.724652 3.860238 2.554026 3.274608 4.414700 1.540072 4.787614 0.000000 3.086628 1.270657 6.700971 5.851329 5.711496 1.435039 2.512414 3.720856 3.789544 3.228448 2.582321 4.501100 0.000000 3.089439 2.408047 7.891171 6.759078 4.228646 2.536399 3.870221 4.931695 4.612804 4.406826 3.156302 5.787127 1.486126 0.000000 7.058767 5.433837 1.403743 1.249981 10.351696 5.040725 3.910080 4.576156 5.518297 2.543655 5.910269 1.516869 5.600386 6.717743 0.000000 4.225281 2.856287 8.840448 7.872551 3.748763 3.764791 4.991740 6.105574 5.889239 5.572065 4.420080 6.827381 2.480547 1.418806 7.767603 0.000000 2.878931 3.660192 8.297775 6.807540 3.675552 3.069040 4.455797 5.324333 4.655377 4.763930 3.234752 6.262313 2.565804 1.423120 7.006939 2.445615 0.000000 4.977588 4.238685 10.023436 8.886278 2.493415 4.974224 6.284511 7.343250 6.944354 6.769800 5.425844 8.078740 3.791035 2.463221 8.912062 1.407041 2.835145 0.000000 3.897456 4.808042 9.525992 7.931149 2.378561 4.459640 5.855485 6.698858 5.925952 6.102023 4.505490 7.588200 3.836625 2.453071 8.234133 2.818935 1.401053 2.462057 0.000000 4.836086 5.044716 10.331375 8.908535 1.396972 5.250558 6.645050 7.595501 6.956114 6.991770 5.456417 8.409773 4.316968 2.835064 9.116736 2.436950 2.442822 1.419845 1.419785 0.000000 7.106784 7.104846 12.559545 11.176738 1.467085 7.630725 9.010379 9.982113 9.345048 9.366142 7.830014 10.731195 6.583088 5.143558 11.400154 4.297536 4.895072 2.891739 3.726924 2.454114 0.000000 4.335521 2.360757 4.989709 4.901125 8.326458 2.116162 1.103692 2.220375 3.345800 2.174164 3.215395 2.705167 2.619222 4.100639 4.169825 4.975688 4.976285 6.351678 6.342667 6.933945 9.187654 0.000000 3.999732 4.345228 6.155848 6.006395 9.358337 2.938497 2.195132 1.104160 2.183356 3.481513 2.941904 3.940479 4.084550 5.333462 5.348429 6.352166 5.903387 7.629331 7.255641 8.021381 10.326235 2.381468 0.000000 4.557258 4.946193 4.945572 4.612252 9.807115 3.323424 2.214961 1.102925 2.217368 2.687620 3.374725 2.934101 4.623303 5.851360 4.071357 7.062873 6.156956 8.297509 7.530044 8.498281 10.915174 2.834268 1.783020 0.000000 2.715007 5.412018 7.589405 6.741896 8.662813 3.256253 3.397606 2.236060 1.101175 4.424166 2.167575 5.372428 4.580380 5.301123 6.503948 6.493197 5.322788 7.491024 6.499241 7.490104 9.799703 4.139773 2.431572 2.820005 0.000000 2.936560 5.228309 6.513157 5.286988 8.345407 2.955482 2.977207 2.215397 1.106909 3.390228 2.152373 4.449838 4.340435 5.030123 5.293233 6.397828 4.802865 7.358806 6.011200 7.188774 9.607203 4.013423 3.080013 2.455495 1.778885 0.000000 4.452116 4.203206 4.082725 2.683428 8.343860 2.841353 2.194373 2.768366 3.119880 1.106033 3.380848 2.180893 3.773487 4.728393 2.726879 6.024064 4.760168 7.103521 6.046426 7.108707 9.527856 3.092843 3.818394 2.680101 4.188970 2.795610 0.000000 4.776811 2.911106 4.037914 3.015591 7.619690 2.633798 2.174991 3.525150 4.099066 1.104847 3.782888 2.167504 2.869463 3.889455 2.836062 4.952709 4.283125 6.092236 5.538735 6.336540 8.638398 2.570451 4.330934 3.761445 5.182812 4.132273 1.774889 0.000000 6.450249 4.005803 2.544120 3.233790 9.865657 4.145110 2.860311 3.778918 5.054599 2.198078 5.259098 1.105880 4.513811 5.865025 2.140120 6.722268 6.558226 8.021890 7.867915 8.526689 10.751804 2.566249 4.211783 3.606217 5.974523 5.274383 3.105148 2.495373 0.000000 6.164516 4.955534 2.702913 3.098695 10.457541 4.218280 2.770386 2.942296 4.220148 2.202640 4.917277 1.109107 5.086559 6.431082 2.124549 7.515490 6.892141 8.800927 8.258455 9.126456 11.490348 2.940418 3.494716 2.309926 5.038647 4.280244 2.608658 3.100302 1.766602 0.000000 4.813007 2.547381 8.773393 8.086092 4.658199 4.012808 5.034361 6.197974 6.218048 5.710755 4.841786 6.799670 2.645584 2.165537 7.824339 1.094833 3.431088 2.175367 3.913334 3.434869 4.968903 4.776905 6.301125 7.159329 6.806933 6.848363 6.335740 5.109793 6.525541 7.470895 0.000000 2.501700 4.002278 7.817281 6.176729 4.532646 2.806686 4.084112 4.784974 3.976023 4.262087 2.738533 5.796271 2.817696 2.188687 6.466867 3.441585 1.092412 3.927501 2.154617 3.427572 5.847694 4.814076 5.502003 5.513443 4.690027 3.929492 4.038931 3.935040 6.262799 6.355511 4.339524 0.000000 5.947724 4.891700 10.808935 9.786844 2.788138 5.904646 7.159066 8.243170 7.915821 7.678446 6.401363 8.915605 4.647422 3.447721 9.763137 2.167365 3.928728 1.093663 3.460485 2.196405 2.591652 7.107129 8.446795 9.216157 8.426957 8.388052 8.087553 6.969969 8.760045 9.651998 2.500026 5.021110 0.000000 4.321288 5.773267 10.013967 8.237742 2.556415 5.159211 6.519067 7.244838 6.319427 6.648526 5.014765 8.151907 4.739960 3.452982 8.678511 3.912171 2.180896 3.442031 1.093585 2.167403 4.021081 7.126951 7.880232 8.004038 6.852658 6.239907 6.423059 6.128726 8.542730 8.799732 5.006565 2.501566 4.352385 0.000000 9.028247 7.129046 0.995973 2.395535 12.060570 6.984586 5.803827 6.385436 7.405145 4.499425 7.874388 3.273987 7.451049 8.554576 1.970193 9.511611 8.861481 10.631470 10.029736 10.865144 13.062394 5.908868 7.057117 5.743606 8.341766 7.139510 4.659619 4.675872 3.487496 3.587996 9.496523 8.346515 11.424541 10.448691 0.000000 7.553390 6.913546 12.279583 10.991801 2.133791 7.738896 9.027933 10.132344 9.645294 9.292514 8.131429 10.573894 6.565835 5.205032 11.189910 4.225741 5.135492 2.880245 4.100804 2.781569 1.106859 9.118637 10.484330 11.040216 10.189094 9.921087 9.538213 8.476234 10.510102 11.399592 4.760009 6.129681 2.385454 4.520887 12.759956 0.000000 6.996435 7.077657 12.861193 11.592281 2.133217 7.628796 9.029599 9.928312 9.298466 9.559673 7.773183 10.920056 6.581258 5.192116 11.716674 4.224819 5.121540 2.878416 4.094779 2.776582 1.106808 9.140093 10.159650 10.918447 9.660873 9.670521 9.780605 8.902795 10.897388 11.616524 4.771901 6.114003 2.389868 4.518479 13.432200 1.810772 0.000000 7.892287 8.152919 13.451651 11.969351 2.048681 8.566456 9.963832 10.896740 10.175731 10.270645 8.681628 11.658869 7.580982 6.118179 12.267850 5.361412 5.709840 3.962487 4.426672 3.325936 1.099504 10.196635 11.274894 11.812200 10.604428 10.372193 10.360518 9.541893 11.725473 12.422164 6.064025 6.580996 3.685823 4.478537 13.914984 1.804885 1.804858 0.000000 C15H17NO5 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 0 274.1641999999998 AuxInfo=1/0/N:21,16,17,8,10,18,19,9,12,14,7,20,11,15,13,6,1,3,4,2,5/E:(2,3)(6,7)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:38O1O1OO1ONCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s1s6s9;s10;s2s6;s13;s3s4s12;s14;s14;s16;s17;s5s18s19;s5;s7;s8;s8;s9;s9;s10;s10;s12;s12;s16;s17;s18;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5454808 0.1287659 0.1171080 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= 12880 NPrTT= 66195 LenC2= 10719 LenP2D= 33968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1010.95835996287 -1011.07688496037 -0.118524997495 -1011.20071803424 -0.123833073874 -1010.42915679668 0.771561237560 -1011.37984500970 -0.950688213018 -1011.42688510551 -0.047040095807 -1011.43138992547 -0.004504819960 -1011.43212089854 -0.000730973075 -1011.43216766916 -0.000046770613 -1011.43217289698 -0.000005227819 -1011.43212349159 0.000049405384 -1011.43212333697 0.000000154617 -1011.43212370596 -0.000000368982 -1011.43212378430 -0.000000078348 -1011.43212380352 -0.000000019214 -1011.43212380431 -0.000000000795 -1011.43212380444 -0.000000000123 -1011.43212380441 0.000000000024 -1011.43212380 18 1.006706705533e+03 -5.580803989298e+03 1.954083978196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274989. IVT= 201054 IEndB= 201054 NGot= 2818572288 MDV= 2371650240 LenX= 2371650240 LenY= 2371590263 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085287. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.25D+02 1.61D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.09D+02 2.68D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.81D-01 7.18D-02. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.82D-04 2.09D-03. 81 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 3.90D-08 1.17D-05. 11 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 4.06D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.23D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.482 -22.433 146.408 -15.585 -11.563 157.923 444.282 -27.768 242.245 -72.021 -46.366 356.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2356.200S 2017-08-27T00:51:58.000+02:00 -18.81722 -18.80256 -18.77529 -18.75348 -18.75084 -14.05107 -10.04675 -10.01654 -10.01560 -9.97524 -9.95731 -9.95411 -9.92884 -9.92001 -9.91984 -9.91849 -9.91552 -9.91520 -9.91296 -9.91140 -9.90698 -1.02370 -0.97846 -0.97261 -0.95472 -0.94387 -0.86983 -0.78466 -0.74929 -0.72966 -0.70072 -0.68607 -0.67208 -0.64770 -0.61125 -0.59647 -0.56332 -0.55808 -0.54784 -0.52944 -0.49433 -0.47768 -0.46655 -0.46012 -0.44083 -0.43590 -0.42943 -0.42009 -0.41599 -0.41385 -0.40590 -0.40342 -0.38425 -0.38163 -0.37937 -0.37535 -0.36887 -0.36050 -0.35307 -0.35227 -0.34573 -0.33914 -0.33692 -0.33592 -0.32947 -0.31625 -0.30388 -0.30053 -0.28547 -0.28349 -0.28145 -0.24146 -0.23821 -0.23243 -0.22591 -0.20897 -0.19995 -0.08940 -0.05895 -0.04118 -0.03487 0.00976 0.03161 0.03729 0.06301 0.06705 0.08543 0.08884 0.09458 0.09555 0.10085 0.10778 0.11752 0.12932 0.13337 0.13664 0.13763 0.14400 0.15034 0.15402 0.16031 0.16314 0.16669 0.17502 0.18302 0.18719 0.19170 0.19916 0.20318 0.20677 0.21115 0.22029 0.22309 0.22620 0.23832 0.24402 0.25210 0.26190 0.26824 0.27541 0.27996 0.28190 0.28921 0.29110 0.29570 0.30004 0.30541 0.32356 0.33797 0.33945 0.34313 0.35074 0.36577 0.36748 0.37032 0.37826 0.38008 0.38560 0.38789 0.39382 0.40688 0.40825 0.41418 0.42113 0.42394 0.43228 0.43738 0.44327 0.45128 0.45606 0.46256 0.47930 0.48947 0.49896 0.50120 0.52090 0.52823 0.54198 0.55297 0.56024 0.57804 0.58675 0.60348 0.61242 0.62068 0.63927 0.65705 0.66121 0.67193 0.70308 0.71438 0.72816 0.74571 0.75780 0.75986 0.77102 0.77444 0.79745 0.81432 0.82729 0.84360 0.84881 0.86533 0.87260 0.88275 0.89229 0.90938 0.92449 0.92957 0.94831 0.95775 0.96724 0.97783 1.00361 1.00714 1.01763 1.03892 1.04250 1.04832 1.06365 1.07761 1.07884 1.09979 1.11163 1.13189 1.14566 1.16207 1.18575 1.20423 1.21720 1.25849 1.27692 1.30737 1.33876 1.38892 1.44812 1.49328 1.54697 1.55658 1.67693 1.68517 1.71920 1.77700 22.28121 22.37763 22.41279 22.48958 22.50580 22.51238 22.56512 22.57537 22.57755 22.62193 22.65053 22.65270 22.68112 22.72289 22.77928 31.52350 41.44511 41.51666 41.54606 41.54773 41.56203 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 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.195633 -0.252839 -0.415162 -0.227496 -0.258152 -0.265125 -0.018323 -0.480768 -0.546552 -0.411043 0.151107 -0.496431 0.140965 0.304479 0.176843 -0.355047 -0.269964 -0.360778 -0.373375 0.335687 -0.537072 0.276408 0.239259 0.223755 0.264811 0.251304 0.234694 0.251130 0.269691 0.252707 0.263267 0.251215 0.243700 0.254999 0.378581 0.224844 0.226095 0.248219 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 O O O O O N C C C C C C C C C C C C C C C -0.195633 -0.252839 -0.036580 -0.227496 -0.258152 -0.265125 0.258085 -0.017753 -0.030438 0.074781 0.151107 0.025966 0.140965 0.304479 0.176843 -0.091780 -0.018749 -0.117078 -0.118376 0.335687 0.162086 0.00000 -3.22563027e-01 -2.56406181e-02 3.83678309e-01 2.72481600e+02 -2.24331532e+01 1.46407995e+02 -1.55845197e+01 -1.15632295e+01 1.57923212e+02 -4.5590 -0.0004 -0.0003 0.0007 1.4893 6.6860 18.8018 21.5358 28.7438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7037 21.2884 28.6704 45.8033 57.1653 77.1967 92.8953 96.3814 112.4038 135.8670 147.8338 169.9367 192.9789 219.2359 227.8179 243.5633 274.3598 300.9971 332.2531 379.2618 416.0447 419.3438 427.8952 482.3983 484.1664 508.2102 524.0720 545.3901 569.2460 587.7086 615.1009 626.7258 643.9691 650.5181 695.1971 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