Gaussian 09 GINC-KIMIK2023 CBGUSER 000293283 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,20,6,16,17,12,14,8,7,10,15,9,11,13,18,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s9;s10;s9;s5s11;s12s13;s2;s15;s15;s3s4s11;s16;s17;s19s20;s6;s6;s7;s7;s8;s8;s10;s12;s14;s16;s17;s5;s5;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26778.inp" -scrdir="/scratch/" chk=000293283.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293283 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 19 19 20 20 21 7 9 8 15 18 38 18 13 33 34 7 8 22 23 24 25 26 27 10 12 11 28 13 18 14 29 14 30 16 17 19 31 20 32 21 35 21 36 37 1.4612 1.3851 1.463 1.376 1.3779 0.9965 1.2199 1.3891 1.0204 1.0049 1.5261 1.5252 1.1125 1.1117 1.1037 1.1029 1.1029 1.1043 1.392 1.4133 1.4095 1.0942 1.4214 1.4624 1.3809 1.0889 1.4277 1.0885 1.3999 1.4113 1.4003 1.0835 1.3904 1.0863 1.3954 1.0901 1.4038 1.09 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 18 13 13 33 7 7 7 8 8 22 1 1 1 6 6 24 2 2 2 6 6 26 1 1 10 9 9 11 10 10 13 9 9 14 5 5 11 12 12 13 2 2 16 15 15 19 15 15 20 3 3 4 16 16 21 17 17 21 19 19 20 1 2 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 15 38 33 34 34 8 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 10 12 12 11 28 28 13 18 18 14 29 29 11 14 14 13 30 30 16 17 17 19 31 31 20 32 32 4 11 11 21 35 35 21 36 36 20 37 37 117.3028 118.3154 111.6461 119.4271 119.5225 115.6592 112.4592 109.2886 109.5148 109.3931 109.4575 106.5526 103.0585 109.9786 107.7016 112.6321 112.3125 110.7676 103.0613 108.2352 109.13 112.521 112.7187 110.7667 113.9348 124.6556 121.3412 119.7064 120.2736 120.017 119.7273 119.6448 120.627 119.3455 120.5223 120.1316 121.6939 119.1742 119.0547 120.799 119.9328 119.2664 125.3701 112.6987 121.9312 118.1852 121.9018 119.9127 118.4675 119.5627 121.9697 118.0764 112.8541 129.0664 120.8772 119.2194 119.9034 120.6 119.7102 119.6898 119.9388 120.2144 119.8467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 15 15 15 8 8 38 38 33 33 34 34 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 1 1 12 12 1 1 10 10 9 9 28 28 10 10 18 18 10 10 13 13 9 9 29 29 5 5 11 11 2 2 17 17 2 2 16 16 15 15 31 31 15 15 32 32 16 16 35 35 17 17 36 36 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 9 9 8 8 8 15 15 18 18 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 24 25 10 12 6 26 27 16 17 4 11 11 14 11 14 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 11 28 11 28 14 29 14 29 13 18 13 18 5 14 5 14 3 4 3 4 13 30 13 30 12 30 12 30 19 31 19 31 20 32 20 32 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 -165.1611 -44.8532 75.9485 158.7351 -24.2483 -177.4045 63.2273 -57.3973 0.1811 -179.7473 0.2633 179.6867 12.1604 -171.0646 165.1322 -18.0927 82.8069 -35.6634 -161.5617 -38.8842 -157.3545 76.7472 -155.2607 86.269 -39.6293 80.4448 -163.1994 -37.0616 -157.9236 -41.5679 84.5699 -41.5202 74.8356 -159.0266 176.7913 -2.58 -0.3355 -179.7068 -177.3604 2.3384 -0.5533 179.1455 1.5795 -178.0809 -179.0476 1.292 174.8529 -1.9259 -5.4901 177.7311 -3.4966 175.8481 176.8461 -3.8091 0.1818 -179.3318 -179.5182 0.9682 -175.8111 3.7056 1.0499 -179.4333 -179.976 0.1922 -0.0538 -179.8856 179.9611 0.0026 0.0298 -179.9287 0.053 -179.9316 179.8883 -0.0963 -0.0042 179.9951 179.9532 -0.0474 -0.0291 179.9976 179.9553 -0.0179 0.0041 179.9774 -179.9952 -0.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 228 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= 10444 LenP2D= 32764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.19D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00398 0.00438 0.00890 0.01113 0.01336 0.01364 0.01706 0.01803 0.01840 0.01971 0.01986 0.01989 0.02007 0.02029 0.02043 0.02067 0.02074 0.02082 0.02088 0.02104 0.02106 0.02115 0.02125 0.02153 0.02162 0.02187 0.03604 0.03625 0.04905 0.05485 0.05565 0.05798 0.05976 0.06224 0.08346 0.10887 0.10917 0.12304 0.13438 0.13605 0.14418 0.15972 0.15998 0.16000 0.16000 0.16001 0.16006 0.16018 0.16030 0.16053 0.16070 0.21873 0.21994 0.21999 0.22008 0.22328 0.23112 0.23203 0.23492 0.24184 0.24820 0.24982 0.24999 0.25016 0.25115 0.26386 0.29167 0.29872 0.30295 0.32356 0.32429 0.33182 0.33271 0.33364 0.33397 0.34331 0.34805 0.34820 0.34972 0.34993 0.35211 0.35230 0.35556 0.36038 0.36659 0.36867 0.38119 0.39828 0.41094 0.41738 0.42506 0.43461 0.44186 0.44834 0.45706 0.45810 0.46027 0.46836 0.47054 0.47304 0.47900 0.48382 0.48977 0.50349 0.50879 0.63885 0.85956 RFO step: Lambda=-3.33716705D-07. 1 2 3 0.00122378 0.00000152 0.00000000 0.00000139 0.00000082 0.00000082 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 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 2.78468 2.66470 2.78994 2.65449 2.65197 1.87908 2.40318 2.61315 1.93858 1.92039 2.89245 2.89164 2.09021 2.09026 2.09413 2.09674 2.09525 2.09281 2.65076 2.69070 2.68711 2.06454 2.73069 2.77091 2.65143 2.06758 2.69797 2.07200 2.67890 2.67939 2.67373 2.06721 2.66147 2.06851 2.66799 2.07122 2.67841 2.07089 2.06924 2.05307 2.05902 1.88490 2.06244 2.10096 2.11974 1.96977 1.90235 1.90188 1.90090 1.90371 1.88335 1.85852 1.92266 1.91458 1.92653 1.93223 1.90893 1.85832 1.91146 1.91934 1.93499 1.92903 1.91016 2.02880 2.17163 2.08274 2.11392 2.08735 2.08192 2.09509 2.09885 2.08924 2.09847 2.11071 2.07400 2.12405 2.10742 2.05172 2.12442 2.08406 2.07470 2.17041 2.01357 2.09920 2.08103 2.11463 2.08752 2.09029 2.07162 2.12127 2.08788 1.99107 2.20424 2.11030 2.07878 2.09411 2.10390 2.08397 2.09532 2.08166 2.10080 2.10073 -3.11189 -1.02260 1.07963 -3.13622 0.00208 -3.12616 1.06387 -1.03584 -0.00073 -3.13771 0.00040 -3.14042 -0.00253 3.13991 -3.13339 0.00906 1.16877 -0.91800 -3.03422 -0.94556 -3.03233 1.13464 -2.99684 1.19957 -0.91665 1.16886 -3.03648 -0.91517 -2.99917 -0.92132 1.19998 -0.94767 1.13018 -3.03171 3.13813 -0.00265 -0.00035 -3.14112 -3.13811 0.00562 0.00010 -3.13936 0.00010 -3.14089 3.14088 -0.00012 -3.14039 0.00038 0.00061 3.14138 -0.00440 3.13804 3.13779 -0.00297 0.00040 -3.14060 3.13991 -0.00110 3.14014 -0.00203 -0.00063 3.14038 -3.13640 0.00841 0.00037 -3.13801 3.13690 -0.00378 -0.00029 -3.14096 0.00011 -3.14032 3.13854 -0.00189 -0.00027 3.14139 3.14037 -0.00115 -0.00066 -3.14138 3.13976 -0.00096 0.00074 3.14146 -3.14093 -0.00020 0.00004 0.00007 0.00001 0.00007 0.00001 0.00001 0.00012 -0.00004 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00014 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00007 0.00006 -0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 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0.00005 0.00008 -0.00008 0.00000 -0.00004 0.00011 -0.00008 0.00002 0.00007 -0.00009 -0.00025 0.00018 0.00008 0.00005 -0.00005 0.00001 -0.00001 -0.00005 0.00007 -0.00003 0.00000 0.00003 -0.00141 -0.00139 -0.00154 0.00085 0.00120 0.00017 0.00012 0.00028 -0.00108 -0.00099 0.00041 -0.00062 0.00226 0.00267 -0.00310 -0.00268 -0.00027 -0.00035 -0.00035 -0.00032 -0.00040 -0.00040 -0.00034 -0.00042 -0.00042 -0.00015 -0.00021 -0.00028 -0.00018 -0.00024 -0.00031 -0.00011 -0.00017 -0.00023 0.00056 0.00021 0.00023 -0.00012 -0.00052 -0.00066 -0.00016 -0.00030 -0.00024 -0.00046 0.00010 -0.00011 0.00058 0.00018 0.00079 0.00039 0.00249 0.00138 0.00227 0.00116 0.00011 -0.00006 0.00025 0.00007 -0.00051 -0.00034 -0.00012 0.00006 -0.00002 -0.00014 -0.00012 -0.00024 0.00004 0.00001 0.00013 0.00010 0.00004 0.00001 0.00016 0.00012 -0.00006 -0.00003 -0.00003 0.00000 0.00003 0.00004 0.00006 0.00007 -0.00001 -0.00003 -0.00005 -0.00006 2.78484 2.66492 2.79001 2.65470 2.65212 1.87913 2.40337 2.61306 1.93865 1.92034 2.89240 2.89157 2.09021 2.09026 2.09413 2.09674 2.09526 2.09284 2.65069 2.69068 2.68712 2.06454 2.73078 2.77060 2.65141 2.06754 2.69796 2.07200 2.67890 2.67929 2.67368 2.06717 2.66151 2.06849 2.66799 2.07121 2.67834 2.07086 2.06921 2.05307 2.05899 1.88458 2.06228 2.10086 2.12002 1.96959 1.90235 1.90194 1.90103 1.90371 1.88334 1.85850 1.92274 1.91444 1.92652 1.93241 1.90883 1.85828 1.91138 1.91943 1.93510 1.92909 1.91002 2.02872 2.17171 2.08275 2.11390 2.08741 2.08187 2.09515 2.09883 2.08921 2.09848 2.11082 2.07389 2.12404 2.10754 2.05160 2.12448 2.08396 2.07474 2.17049 2.01348 2.09920 2.08100 2.11474 2.08744 2.09031 2.07169 2.12118 2.08762 1.99124 2.20432 2.11035 2.07873 2.09411 2.10388 2.08392 2.09539 2.08163 2.10080 2.10076 -3.11330 -1.02399 1.07808 -3.13537 0.00328 -3.12599 1.06399 -1.03556 -0.00181 -3.13870 0.00081 -3.14104 -0.00027 -3.14060 -3.13648 0.00637 1.16850 -0.91835 -3.03456 -0.94588 -3.03273 1.13424 -2.99719 1.19915 -0.91707 1.16871 -3.03669 -0.91545 -2.99935 -0.92156 1.19968 -0.94778 1.13000 -3.03194 3.13869 -0.00243 -0.00012 -3.14124 -3.13863 0.00496 -0.00007 -3.13966 -0.00014 -3.14135 3.14099 -0.00023 -3.13981 0.00055 0.00141 -3.14141 -0.00191 3.13941 3.14006 -0.00180 0.00051 -3.14067 3.14015 -0.00103 3.13963 -0.00237 -0.00075 3.14044 -3.13642 0.00827 0.00025 -3.13825 3.13694 -0.00377 -0.00016 -3.14086 0.00015 -3.14032 3.13869 -0.00177 -0.00034 3.14136 3.14034 -0.00114 -0.00063 -3.14134 3.13982 -0.00089 0.00073 3.14144 -3.14097 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000025 0.006218 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.358032e-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 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 19 19 20 20 21 7 9 8 15 18 38 18 13 33 34 7 8 22 23 24 25 26 27 10 12 11 28 13 18 14 29 14 30 16 17 19 31 20 32 21 35 21 36 37 1.4736 1.4101 1.4764 1.4047 1.4034 0.9944 1.2717 1.3828 1.0259 1.0162 1.5306 1.5302 1.1061 1.1061 1.1082 1.1095 1.1088 1.1075 1.4027 1.4239 1.422 1.0925 1.445 1.4663 1.4031 1.0941 1.4277 1.0965 1.4176 1.4179 1.4149 1.0939 1.4084 1.0946 1.4118 1.096 1.4174 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 18 13 13 33 7 7 7 8 8 22 1 1 1 6 6 24 2 2 2 6 6 26 1 1 10 9 9 11 10 10 13 9 9 14 5 5 11 12 12 13 2 2 16 15 15 19 15 15 20 3 3 4 16 16 21 17 17 21 19 19 20 1 2 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 15 38 33 34 34 8 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 10 12 12 11 28 28 13 18 18 14 29 29 11 14 14 13 30 30 16 17 17 19 31 31 20 32 32 4 11 11 21 35 35 21 36 36 20 37 37 117.6323 117.9731 107.997 118.1692 120.376 121.4519 112.8594 108.9966 108.9698 108.9134 109.0747 107.908 106.4856 110.1603 109.6971 110.3822 110.7085 109.3733 106.4739 109.5187 109.9699 110.8668 110.525 109.4443 116.2419 124.4254 119.3324 121.1187 119.5962 119.2851 120.0401 120.2554 119.7045 120.2336 120.9349 118.8314 121.6991 120.7462 117.5547 121.7205 119.4081 118.8714 124.3553 115.369 120.2752 119.2343 121.1596 119.6059 119.7647 118.6953 121.54 119.6265 114.0798 126.2937 120.9111 119.1054 119.9835 120.5445 119.4026 120.0529 119.2702 120.367 120.3628 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 15 15 15 8 8 38 38 33 33 34 34 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 1 1 12 12 1 1 10 10 9 9 28 28 10 10 18 18 10 10 13 13 9 9 29 29 5 5 11 11 2 2 17 17 2 2 16 16 15 15 31 31 15 15 32 32 16 16 35 35 17 17 36 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 9 9 8 8 8 15 15 18 18 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 24 25 10 12 6 26 27 16 17 4 11 11 14 11 14 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 11 28 11 28 14 29 14 29 13 18 13 18 5 14 5 14 3 4 3 4 13 30 13 30 12 30 12 30 19 31 19 31 20 32 20 32 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 -178.2982 -58.5909 61.858 -179.6921 0.1192 -179.116 60.9554 -59.3491 -0.042 -179.7777 0.0229 -179.9326 -0.1452 -180.0963 -179.53 0.519 66.9656 -52.5976 -173.8479 -54.1765 -173.7397 65.0099 -171.7064 68.7303 -52.52 66.9708 -173.9773 -52.4355 -171.8398 -52.7879 68.7539 -54.2977 64.7543 -173.704 179.8016 -0.1516 -0.0199 -179.9731 -179.8003 0.3219 0.0056 -179.8722 0.006 -179.96 179.9594 -0.0067 -179.931 0.0215 0.0352 -180.0123 -0.2518 179.7962 179.782 -0.1699 0.0231 -179.9434 179.9035 -0.063 179.9169 -0.1164 -0.0361 179.9305 -179.7024 0.4818 0.0212 -179.7946 179.7309 -0.2164 -0.0166 -179.9638 0.0062 -179.9272 179.8249 -0.1085 -0.0155 179.9886 179.9302 -0.0656 -0.0378 -179.988 179.8951 -0.0551 0.0424 179.9926 -179.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,20,6,16,17,12,14,8,7,10,15,9,11,13,18,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s9;s10;s9;s5s11;s12s13;s2;s15;s15;s3s4s11;s16;s17;s19s20;s6;s6;s7;s7;s8;s8;s10;s12;s14;s16;s17;s5;s5;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.011588 0.000000 4.807148 7.915911 0.000000 5.967863 9.227448 2.229151 0.000000 5.572701 8.672684 4.261291 2.766838 0.000000 2.339142 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13229 0.85937 0.94188 0.90392 1.00882 1.29256 1.14711 0.19461 0.43559 0.35416 1.13229 0.85936 0.94272 0.89996 1.20709 1.12059 1.12287 0.36862 0.31446 0.29829 1.13229 0.85947 0.94709 0.88175 1.21633 1.22157 1.03255 0.43700 0.46338 0.25626 1.13241 0.85928 0.96524 0.84703 1.06901 1.08284 1.26956 0.22132 0.37658 0.45468 1.15907 0.83130 0.81835 0.76915 0.98510 1.13157 1.03369 0.23275 0.43667 0.26461 1.17425 0.81412 0.72506 0.64735 0.89149 0.87445 0.91284 0.10110 0.11525 0.17794 1.17441 0.81411 0.74933 0.62331 0.79776 0.95640 0.83733 0.05841 0.19240 0.10027 1.17441 0.81411 0.74953 0.62582 0.90126 0.92677 0.76338 0.15834 0.11849 0.07862 1.17435 0.81402 0.77090 0.27117 0.79228 0.85326 0.92901 -0.01529 0.09541 -0.07098 1.17432 0.81395 0.74793 0.59890 0.89669 0.80407 0.93524 0.13337 0.18783 0.20544 1.17419 0.81398 0.74547 0.41669 0.90907 0.86866 0.88599 -0.06414 0.18471 -0.06183 1.17432 0.81408 0.75159 0.51440 0.91336 0.82529 0.90615 0.05571 0.23447 0.13833 1.17440 0.81395 0.76555 0.35584 0.83631 0.81515 0.91606 0.02429 0.11526 -0.09798 1.17429 0.81410 0.74475 0.53606 0.90205 0.83828 0.90741 0.12585 0.20676 0.13809 1.17443 0.81402 0.78102 0.26080 0.81339 0.80047 0.93972 0.10797 0.00172 -0.07431 1.17428 0.81417 0.74745 0.50330 0.85022 0.89629 0.91434 0.22981 0.04770 0.19465 1.17432 0.81411 0.75076 0.53275 0.82534 0.92312 0.89387 0.18603 0.14669 0.15047 1.17454 0.81385 0.80598 0.18331 0.85810 0.79485 0.83371 0.12364 0.16116 0.11332 1.17439 0.81410 0.75527 0.52115 0.80284 0.90587 0.90808 0.15696 0.11854 0.06281 1.17440 0.81415 0.75773 0.49968 0.80759 0.89630 0.91363 0.19928 -0.01472 0.14750 1.17435 0.81418 0.75233 0.51430 0.82732 0.91266 0.89193 0.21302 0.13898 0.02534 0.50528 0.27397 0.50608 0.27741 0.51368 0.25748 0.51919 0.27092 0.51738 0.26213 0.51392 0.25963 0.50666 0.19651 0.51823 0.23242 0.51788 0.25551 0.52073 0.22333 0.51564 0.22996 0.47941 0.16514 0.50460 0.20242 0.51908 0.25493 0.51923 0.25216 0.51989 0.24951 0.46961 0.14720 -0.1519 1.0745 -0.8693 1.3904 -122.7848 -118.0502 -109.6152 -4.3808 8.1976 -8.4419 -5.9681 -1.2335 7.2015 -4.3808 8.1976 -8.4419 -53.6163 -46.9133 4.8912 34.2024 -6.8377 -66.3214 -17.5144 -22.5593 -6.5755 27.1879 -10610.4666 -1808.7983 -1206.4452 540.7911 1133.0397 766.0207 -112.7852 665.7531 -156.0383 -1971.1670 -1662.0510 -516.3538 -46.0733 277.7010 283.7149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,19,20,6,16,17,12,14,8,7,10,15,9,11,13,18,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s9;s10;s9;s5s11;s12s13;s2;s15;s15;s3s4s11;s16;s17;s19s20;s6;s6;s7;s7;s8;s8;s10;s12;s14;s16;s17;s5;s5;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.704500 0.000000 4.921624 8.002339 0.000000 6.084316 9.227388 2.313254 0.000000 5.661411 8.617035 4.295015 2.693243 0.000000 2.407148 2.408824 7.173226 8.486819 7.943768 0.000000 1.473589 2.983371 6.368842 7.359097 6.531615 1.530618 0.000000 2.982202 1.476373 7.251309 8.726343 8.420046 1.530188 2.550287 0.000000 1.410100 4.754460 4.158034 4.898141 4.253481 3.734138 2.467244 4.276666 0.000000 2.388552 5.736454 2.755860 3.700599 3.756381 4.786681 3.733215 5.120430 1.402721 0.000000 3.712749 6.947937 2.408032 2.444343 2.469860 6.117723 4.926298 6.468726 2.459934 1.421959 0.000000 2.507164 5.247756 5.034897 5.160860 3.731497 4.402934 2.901457 5.092777 1.423855 2.439635 2.835221 0.000000 4.278654 7.315292 3.744701 2.944114 1.382819 6.570330 5.179532 7.058707 2.870724 2.483403 1.445018 2.472532 0.000000 3.769978 6.527987 4.863163 4.365375 2.443183 5.799495 4.304158 6.426732 2.451095 2.817522 2.456651 1.403078 1.427703 0.000000 4.761848 1.404698 8.513090 9.775459 9.310044 3.732734 4.278948 2.469487 5.697248 6.504888 7.649625 6.221370 8.067921 7.390374 0.000000 5.263785 2.496057 8.428634 9.916829 9.826217 4.399915 5.097678 2.900271 6.234412 6.792794 7.964050 6.991313 8.591435 8.117914 1.417613 0.000000 5.739397 2.385411 9.450756 10.483370 9.765641 4.782573 5.113697 3.741342 6.494971 7.375918 8.385901 6.760326 8.610414 7.829326 1.417870 2.458998 0.000000 4.890926 8.076384 1.403361 1.271708 2.899851 7.279116 6.222789 7.502607 3.796784 2.504617 1.466301 4.301501 2.517538 3.803813 8.659476 8.783791 9.449545 0.000000 6.557777 3.761696 9.302661 10.747867 10.728190 5.805979 6.439800 4.314247 7.415758 7.879254 8.953096 8.124069 9.568682 9.154816 2.443491 1.414876 2.823457 9.678831 0.000000 6.939247 3.688019 10.229054 11.266504 10.670219 6.095561 6.448739 4.912765 7.631225 8.380625 9.324771 7.924137 9.582553 8.898476 2.444710 2.831744 1.408389 10.279959 2.441094 0.000000 7.303477 4.234265 10.168800 11.398104 11.131176 6.536096 7.028769 5.153359 8.050065 8.616064 9.593674 8.550643 10.035656 9.519389 2.832602 2.459167 2.453854 10.394189 1.411838 1.417353 0.000000 2.586740 3.369888 6.986473 8.461573 8.155424 1.106091 2.160652 2.159199 3.945316 4.808965 6.180273 4.798629 6.781062 6.152014 4.589098 5.017503 5.752653 7.228989 6.429581 7.010690 7.309778 0.000000 3.368161 2.589877 8.224464 9.436983 8.686750 1.106116 2.160324 2.161303 4.589590 5.752993 7.029633 5.018581 7.337789 6.417565 3.940070 4.787639 4.797919 8.256721 6.146405 6.150789 6.735084 1.788669 0.000000 2.127230 2.610062 6.743405 7.536909 6.475721 2.179983 1.108168 2.755541 2.754261 4.068858 5.116569 2.835362 5.180295 4.174566 3.803646 4.818927 4.390885 6.467590 6.060233 5.724908 6.452912 3.084761 2.562367 0.000000 2.122432 3.922572 6.739659 7.545426 6.503515 2.185169 1.109547 3.508920 2.771038 4.074085 5.129388 2.876766 5.206901 4.213493 5.271314 6.154889 6.011406 6.473282 7.502684 7.382200 8.046923 2.542833 2.461732 1.809663 0.000000 3.922667 2.122000 7.973448 9.604484 9.449607 2.186202 3.509696 1.108761 5.271890 6.024477 7.407489 6.152872 8.082312 7.493260 2.766027 2.863708 4.081162 8.358579 4.214265 5.112125 5.176302 2.464164 2.543798 3.805724 4.352138 0.000000 2.611507 2.126731 6.315961 7.889435 7.830562 2.180893 2.756250 1.107469 3.803036 4.403554 5.748312 4.815794 6.488249 6.052985 2.761064 2.847416 4.083070 6.660263 4.200792 5.111557 5.169651 2.562977 3.085801 2.991318 3.807212 1.809244 0.000000 2.585028 5.781535 2.374163 3.985020 4.640533 4.799501 4.054121 4.965031 2.162161 1.092508 2.176086 3.430779 3.469552 3.910030 6.467419 6.539523 7.484485 2.713363 7.612083 8.429318 8.495428 4.658021 5.851723 4.527373 4.519711 5.733977 4.121119 0.000000 2.792535 4.899315 6.103077 6.233858 4.597373 4.110467 2.590510 4.928805 2.196847 3.437858 3.929186 1.094117 3.451270 2.155529 5.961520 6.912623 6.375763 5.395487 8.066426 7.611126 8.385165 4.655177 4.506983 2.328521 2.389166 5.986233 4.886427 4.344615 0.000000 4.664658 7.110379 5.851854 5.051730 2.673831 6.479714 4.951456 7.165893 3.441359 3.913933 3.452102 2.163712 2.179967 1.096456 7.972853 8.817960 8.254100 4.691266 9.819745 9.317108 10.057014 6.910991 6.963481 4.686983 4.733734 8.248388 6.895699 5.006439 2.469090 0.000000 4.921776 2.785336 7.900137 9.574616 9.711100 4.112235 4.939648 2.591401 5.983884 6.421154 7.664081 6.924835 8.442963 8.076086 2.193418 1.093920 3.456850 8.397064 2.174355 3.925574 3.444054 4.510500 4.648582 4.895330 5.995046 2.375108 2.345669 6.017614 6.952304 8.873309 0.000000 5.749615 2.563984 9.713184 10.568278 9.577595 4.765652 4.924592 4.037693 6.421602 7.444692 8.396641 6.470721 8.449746 7.523662 2.167701 3.440571 1.094609 9.568874 3.917839 2.189650 3.454682 5.820891 4.620271 4.075722 5.685851 4.507302 4.514857 7.697517 5.936278 7.823670 4.350039 0.000000 6.205150 9.243491 3.892034 1.902623 1.025854 8.563035 7.220412 8.962410 4.829487 4.057708 2.646443 4.543565 2.074587 3.359633 9.874997 10.269332 10.390475 2.510827 11.128500 11.236832 11.592779 8.699484 9.376491 7.228334 7.250848 9.954451 8.280002 4.768489 5.486394 3.693378 10.091414 10.285861 0.000000 6.243682 9.029007 5.310780 3.630852 1.016228 8.413194 6.939201 8.951532 4.841310 4.570454 3.389721 4.046814 2.089523 2.649863 9.739743 10.364826 10.078673 3.916017 11.254224 10.990202 11.554908 8.697539 9.064701 6.787519 6.823408 10.011663 8.446854 5.525714 4.734744 2.444084 10.330769 9.791932 1.781295 0.000000 7.150763 4.658304 9.468618 11.040243 11.267406 6.492363 7.186760 4.965156 8.011465 8.323033 9.390420 8.837495 10.125698 9.836963 3.433383 2.170674 3.919486 9.978878 1.096043 3.437096 2.177444 6.983065 6.909908 6.909585 8.266540 4.736935 4.719114 7.930861 8.875429 10.565551 2.488450 5.013814 11.584701 11.857397 0.000000 7.766321 4.552675 11.040690 11.926684 11.170235 6.949550 7.201872 5.872997 8.365075 9.154714 10.014985 8.509268 10.150265 9.410025 3.435187 3.927598 2.167933 10.998498 3.436519 1.095867 2.183009 7.917051 6.917367 6.381003 8.071955 6.111661 6.113869 9.287646 8.129039 9.722527 5.021439 2.519075 11.770706 11.409204 4.346629 0.000000 8.336286 5.328959 10.938732 12.144654 11.941128 7.625538 8.107011 6.226193 9.033565 9.532777 10.454352 9.524378 10.898740 10.432377 3.927595 3.450797 3.445827 11.185313 2.180681 2.185607 1.094993 8.381322 7.822823 7.512967 9.129255 6.204342 6.197430 9.391418 9.383644 10.953048 4.345769 4.362868 12.367053 12.359440 2.513150 2.519655 0.000000 5.906816 8.924071 0.994364 2.344696 4.773325 8.130461 7.358956 8.162086 5.147203 3.744483 3.247974 5.975907 4.463742 5.690798 9.372194 9.206847 10.307184 1.954605 10.009937 11.021202 10.890671 7.909638 9.190699 7.730454 7.725470 8.843938 7.195922 3.341601 7.054737 6.625590 8.655586 10.607398 4.178326 5.778766 10.101578 11.829509 11.610085 0.000000 0.5104445 0.1085945 0.1037614 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. 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= 10448 LenP2D= 32659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.09D-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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -973.948159834290 -974.076948957327 -0.128789123037 -974.217641059862 -0.140692102536 -973.272385073714 0.945255986149 -974.198711964752 -0.926326891038 -974.309219837263 -0.110507872511 -974.309649159839 -0.000429322576 -974.309898914863 -0.000249755024 -974.309947136822 -0.000048221959 -974.309953527522 -0.000006390700 -974.309777447777 0.000176079745 -974.309777922249 -0.000000474472 -974.309777799583 0.000000122666 -974.309778097527 -0.000000297945 -974.309778119422 -0.000000021894 -974.309778120187 -0.000000000765 -974.309778120327 -0.000000000140 -974.309778120346 -0.000000000019 -974.309778120 18 9.705534731026e+02 -5.325785962932e+03 1.855822490748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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. -5.97455102e-02 4.22742487e-01 -3.41998955e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007243436 -0.001604078 0.004646155 -0.005811713 0.009801426 -0.000942179 0.021113808 -0.002191119 0.023012827 -0.068974600 -0.019274862 -0.016277990 -0.005203668 0.001100843 0.008568052 0.005114111 0.010693557 0.004570203 0.000936817 0.005396298 0.009746616 0.002718443 0.006440113 -0.006113156 -0.001358437 -0.000869763 0.006737270 -0.002823256 -0.001438219 0.002635211 0.000745610 -0.002328422 0.004503179 0.011681039 0.004495794 0.001860331 -0.009889175 -0.001994147 -0.013903154 -0.012983745 -0.006465953 0.000639238 0.002648761 0.004750054 -0.010992192 -0.001588636 -0.000087435 0.003413208 0.000257449 -0.002218403 0.001623050 0.044588578 0.014107112 0.005228794 0.000522632 -0.008258041 0.007033059 0.005945813 -0.002427768 -0.010236592 0.005306714 -0.008694748 -0.002908819 -0.002971808 -0.000823983 -0.005091976 0.000465751 -0.005097105 0.002219582 0.002455115 0.000004125 -0.003423945 0.003709588 0.002962947 -0.004866462 -0.000749177 0.000119293 0.005085539 -0.002879338 0.000562535 0.004341350 -0.000471060 0.001174953 -0.002158943 0.001625364 0.001919869 -0.002720794 -0.002577895 0.000200417 -0.004437061 -0.003226708 0.001252055 0.006023173 -0.000972474 0.004437356 -0.002189360 0.002994386 -0.003485094 0.005457351 -0.001437290 0.004060769 -0.013001627 0.000162101 -0.003080532 0.002602370 0.001902026 -0.000393142 -0.003671420 0.002840370 -0.005152113 -0.001060535 -0.001058932 0.002405411 -0.005950349 0.068974600 0.009925393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.326648857195 -974.326691795462 -0.000042938267 -974.326556472297 0.000135323165 -974.326554196981 0.000002275316 -974.326557287703 -0.000003090723 -974.326557240487 0.000000047216 -974.326557342569 -0.000000102081 -974.326557346160 -0.000000003591 -974.326557346303 -0.000000000143 -974.326557346379 -0.000000000076 -974.326557346389 -0.000000000010 -974.326557346 11 9.696124174231e+02 -5.303269212210e+03 1.845176520251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803608 -18.787826 -18.785038 -18.760429 -14.004574 -10.031840 -9.961285 -9.961143 -9.957777 -9.953628 -9.953222 -9.922512 -9.916513 -9.910355 -9.909889 -9.906302 -9.905798 -9.904841 -9.903327 -9.899956 -9.898081 -1.009178 -0.964240 -0.959845 -0.926341 -0.844532 -0.771914 -0.768785 -0.727613 -0.702380 -0.678158 -0.672799 -0.656352 -0.622891 -0.603080 -0.566847 -0.560270 -0.541989 -0.532003 -0.517250 -0.490739 -0.481181 -0.474262 -0.464145 -0.445549 -0.437531 -0.429582 -0.420484 -0.415572 -0.405830 -0.394734 -0.393818 -0.389467 -0.382881 -0.373982 -0.368574 -0.352610 -0.350580 -0.345411 -0.333135 -0.331836 -0.328945 -0.319668 -0.317869 -0.309611 -0.299849 -0.285139 -0.272895 -0.272063 -0.268542 -0.238394 -0.234128 -0.232064 -0.223975 -0.190492 -0.165763 -0.081731 -0.035309 -0.022779 -0.020158 0.013440 0.043726 0.049472 0.057619 0.073616 0.085349 0.098434 0.102122 0.105196 0.106575 0.119225 0.121663 0.134322 0.135291 0.144232 0.148515 0.153263 0.155710 0.160229 0.163540 0.169020 0.172212 0.177217 0.185697 0.185808 0.193949 0.203538 0.214269 0.218173 0.224146 0.235445 0.241989 0.253003 0.256075 0.262858 0.264493 0.273058 0.274855 0.286617 0.289838 0.297366 0.306715 0.312543 0.316468 0.324571 0.335083 0.337378 0.339555 0.353610 0.358153 0.363062 0.364820 0.369621 0.373294 0.376967 0.384395 0.387308 0.389675 0.392467 0.400689 0.404557 0.408570 0.411760 0.418136 0.420754 0.423706 0.429331 0.441037 0.444009 0.453353 0.460261 0.466004 0.472619 0.484235 0.485806 0.488372 0.500693 0.525912 0.531051 0.533387 0.556709 0.599484 0.605640 0.607687 0.624319 0.624596 0.635429 0.643059 0.644416 0.658488 0.666514 0.674361 0.692723 0.716638 0.748522 0.765148 0.782880 0.792679 0.819131 0.823084 0.828275 0.846289 0.858833 0.864803 0.895120 0.901232 0.913036 0.926535 0.935779 0.943750 0.957832 0.961729 0.973700 0.987131 1.001253 1.013259 1.031852 1.042622 1.061742 1.083768 1.105196 1.113277 1.122557 1.125327 1.134742 1.151845 1.175864 1.178577 1.214747 1.231929 1.241900 1.289404 1.297858 1.315790 1.345206 1.400696 1.417745 1.476185 1.490815 1.598593 1.727987 1.791884 1.836548 22.254607 22.283545 22.482857 22.488045 22.532791 22.556386 22.563034 22.570605 22.589690 22.633877 22.655733 22.673908 22.675182 22.716834 22.772325 22.777088 31.503053 41.468380 41.548496 41.566725 41.580342 29.116252 29.116114 29.116194 29.117453 22.046077 15.957085 15.957217 15.956712 15.956418 15.958803 15.958839 15.953779 15.954798 15.954630 15.955933 15.953252 15.956096 15.956356 15.955054 15.954820 15.956282 2.492010 2.504503 2.535623 2.816114 1.867150 1.557306 1.602349 1.557850 1.650314 1.676568 1.666621 1.782082 1.672969 1.719869 1.505181 1.564866 1.566069 1.679703 1.584019 1.341929 1.277912 1.534777 1.530250 1.459002 1.269640 1.488936 1.665686 1.508295 1.367791 1.441319 1.592191 1.323166 1.615134 1.227782 1.499864 1.484748 1.345530 1.437628 1.396972 1.926135 1.681159 1.289627 1.396468 1.526640 1.355156 1.994294 1.938374 1.611627 2.365943 1.678416 1.381017 2.477252 1.132105 1.673220 1.760891 1.823916 1.370576 1.579941 1.667869 1.986857 1.611107 1.822768 2.053742 1.380841 1.362806 1.357394 1.308702 1.503495 1.646953 1.902364 1.416744 1.704638 1.248863 1.170831 2.026682 1.307024 1.303541 1.316695 1.462948 1.898680 1.527220 1.610174 1.470100 1.530545 1.754395 1.649334 1.906740 1.358279 1.449503 1.581121 1.182475 1.315229 1.237049 1.530951 1.323010 1.248730 1.445089 1.309852 1.542805 1.364235 1.343310 1.443496 1.872162 1.835896 1.371502 1.737155 1.397785 1.672796 1.689657 1.815894 2.025746 1.757331 1.583032 1.804915 1.836054 1.673971 1.656791 1.636703 1.931091 1.678786 2.133634 2.201699 1.650600 2.035035 2.279757 2.093548 2.347063 2.187199 2.467460 1.823550 2.197647 1.846546 2.181849 1.745205 2.067861 1.730631 2.079549 2.543479 1.704954 1.781379 2.343685 2.160860 2.552481 3.310442 3.339060 1.965683 2.431253 2.034201 1.951221 2.625844 2.556542 2.325633 2.871617 2.387507 2.519080 2.586545 2.631903 2.669103 2.728492 2.950480 2.583023 2.882111 2.812612 2.773975 2.833715 2.944447 2.834981 2.941160 2.901922 2.893209 2.945748 2.913555 2.916848 3.007973 2.988158 2.939251 2.991535 2.805555 3.003703 2.920219 2.749309 2.648751 2.615717 2.911769 2.816515 2.911404 2.561907 2.677327 2.716436 2.788669 2.795519 2.751869 2.724522 2.762117 3.213086 3.217048 3.169398 2.923780 4.862229 5.198282 5.392189 5.403666 57.411903 57.409085 57.406111 57.404813 57.406397 57.405943 57.404789 57.398472 57.403721 57.392355 57.382254 57.395512 57.395694 57.398488 57.381188 57.381988 80.071450 105.853254 105.841418 105.841913 105.841165 9.696124174231D+02 PT3257.900S 2018-04-24T00:49:21.000+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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.270313 -0.266254 -0.447678 -0.277954 -0.662272 -0.433842 -0.303721 -0.310735 0.385861 -0.497729 0.127207 -0.327705 0.281168 -0.387634 0.380787 -0.372205 -0.397449 0.137538 -0.220008 -0.195531 -0.264418 0.220747 0.216502 0.228831 0.209888 0.220490 0.226459 0.296835 0.249347 0.226608 0.255948 0.254404 0.355450 0.292986 0.225989 0.228611 0.230600 0.383191 0.00000 -10.03184 -9.96128 -9.96114 -9.95778 -9.95363 -9.95322 -9.92251 -9.91651 -9.91036 -9.90989 -9.90630 -9.90580 -9.90484 -9.90333 -9.89996 -9.89808 -1.00918 -0.96424 -0.95985 -0.92634 -0.84453 -0.77191 -0.76878 -0.72761 -0.70238 -0.67816 -0.67280 -0.65635 -0.62289 -0.60308 -0.56685 -0.56027 -0.54199 -0.53200 -0.51725 -0.49074 -0.48118 -0.47426 -0.46415 -0.44555 -0.43753 -0.42958 -0.42048 -0.41557 -0.40583 -0.39473 -0.39382 -0.38947 -0.38288 -0.37398 -0.36857 -0.35261 -0.35058 -0.34541 -0.33313 -0.33184 -0.32895 -0.31967 -0.31787 -0.30961 -0.29985 -0.28514 -0.27290 -0.27206 -0.26854 -0.23839 -0.23413 -0.23206 -0.22398 -0.19049 -0.16576 -0.08173 -0.03531 -0.02278 -0.02016 0.01344 0.04373 0.04947 0.05762 0.07362 0.08535 0.09843 0.10212 0.10520 0.10657 0.11922 0.12166 0.13432 0.13529 0.14423 0.14852 0.15326 0.15571 0.16023 0.16354 0.16902 0.17221 0.17722 0.18570 0.18581 0.19395 0.20354 0.21427 0.21817 0.22415 0.23544 0.24199 0.25300 0.25608 0.26286 0.26449 0.27306 0.27485 0.28662 0.28984 0.29737 0.30672 0.31254 0.31647 0.32457 0.33508 0.33738 0.33955 0.35361 0.35815 0.36306 0.36482 0.36962 0.37329 0.37697 0.38440 0.38731 0.38967 0.39247 0.40069 0.40456 0.40857 0.41176 0.41814 0.42075 0.42371 0.42933 0.44104 0.44401 0.45335 0.46026 0.46600 0.47262 0.48423 0.48581 0.48837 0.50069 0.52591 0.53105 0.53339 0.55671 0.59948 0.60564 0.60769 0.62432 0.62460 0.63543 0.64306 0.64442 0.65849 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13232 0.85937 0.94148 0.91352 1.01226 1.24107 1.17871 0.22575 0.39947 0.38058 1.13232 0.85937 0.94214 0.91184 1.23986 1.10108 1.09090 0.41413 0.31174 0.28481 1.13235 0.85939 0.95209 0.89380 1.19457 1.21030 1.04255 0.42596 0.44894 0.28038 1.13250 0.85922 0.96712 0.87169 1.03734 1.09827 1.24804 0.23708 0.40659 0.46122 1.15905 0.83135 0.81473 0.76680 0.98400 1.14182 1.02618 0.22921 0.46021 0.27123 1.17425 0.81413 0.72414 0.64916 0.87693 0.88166 0.92093 0.09395 0.13269 0.18288 1.17441 0.81416 0.74556 0.62487 0.82745 0.89047 0.86759 0.07229 0.14094 0.12923 1.17441 0.81416 0.74596 0.62602 0.94128 0.91212 0.73130 0.16720 0.11988 0.05899 1.17439 0.81406 0.76921 0.28537 0.77511 0.86272 0.91486 -0.03049 0.10703 -0.06310 1.17432 0.81398 0.74674 0.60910 0.89446 0.80674 0.92683 0.12274 0.19570 0.20239 1.17423 0.81401 0.74450 0.43475 0.90294 0.86300 0.87813 -0.05658 0.17654 -0.05341 1.17435 0.81411 0.75171 0.52922 0.91432 0.81938 0.89106 0.05671 0.24173 0.12499 1.17442 0.81397 0.76578 0.35130 0.83968 0.81492 0.90310 -0.00861 0.10396 -0.09347 1.17431 0.81411 0.74317 0.54884 0.89948 0.83335 0.90191 0.13702 0.20612 0.14660 1.17448 0.81405 0.77868 0.28756 0.79537 0.77503 0.95738 0.14447 0.02054 -0.12582 1.17432 0.81419 0.74784 0.51948 0.82837 0.88541 0.92298 0.22459 0.06490 0.16750 1.17435 0.81414 0.74989 0.54478 0.81703 0.89983 0.91003 0.20873 0.13004 0.13464 1.17463 0.81386 0.80298 0.23788 0.84946 0.78518 0.80757 0.11945 0.16624 0.10546 1.17443 0.81412 0.75491 0.53358 0.78834 0.88208 0.92898 0.19367 0.10568 0.04625 1.17443 0.81417 0.75738 0.51242 0.78861 0.87579 0.93535 0.19210 0.02791 0.11933 1.17439 0.81421 0.75237 0.52681 0.81153 0.89771 0.90253 0.23081 0.16384 -0.01605 0.50838 0.27498 0.50856 0.27707 0.51146 0.25857 0.51534 0.27352 0.51515 0.26997 0.51094 0.25285 0.50805 0.20229 0.51649 0.23280 0.51472 0.26625 0.51676 0.23402 0.51240 0.24221 0.46975 0.15798 0.49634 0.20266 0.51621 0.26119 0.51613 0.25812 0.51583 0.25717 0.47266 0.14446 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.284539 -0.288202 -0.440338 -0.319081 -0.684573 -0.450723 -0.286966 -0.291333 0.390841 -0.493005 0.121892 -0.317588 0.334955 -0.404902 0.378275 -0.349568 -0.383444 0.137284 -0.222033 -0.197491 -0.258159 0.216645 0.214368 0.229966 0.211137 0.214872 0.236207 0.289659 0.250710 0.219025 0.249221 0.245384 0.372270 0.301005 0.222594 0.225754 0.227005 0.382878 0.00000 1.61463389e-01 5.94671540e-01 -3.70324582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4104 1.5115 -0.9413 1.8273 -123.8991 -115.9814 -108.7450 -3.1299 11.2283 -6.3242 -7.6906 0.2271 7.4635 -3.1299 11.2283 -6.3242 -21.4897 -26.8885 -4.6689 39.2301 -17.4129 -45.3011 -18.3788 -23.8703 -3.0370 32.2165 -10871.1568 -1838.7614 -1209.5185 499.3200 1189.0554 707.6710 -101.2284 616.1738 -147.6806 -1946.8191 -1633.2644 -500.5402 -71.1767 238.0532 251.7803 0 -974.3265573 5.847E-9 4.343E-5 -5.7177769,0.1688404,5.5489365,-2.3269684,8.3479314,-4.7018616 C01 [X(C16H17N1O4)] 0.1614634 0.5946715 -0.3703246 @ 0.000019016 -0.000000555 0.000041322 0.000011866 0.000058495 -0.000001204 -0.000002472 0.000048985 0.000043958 -0.000107970 -0.000054756 0.000000760 0.000043954 -0.000066585 -0.000081115 0.000001980 -0.000006747 0.000005889 0.000062944 -0.000016211 -0.000051804 -0.000062806 -0.000011863 0.000003976 -0.000093008 -0.000022985 -0.000037834 0.000053262 0.000023664 0.000016401 -0.000100780 -0.000030607 0.000101956 -0.000008179 0.000003031 -0.000002791 -0.000051748 0.000009738 -0.000039920 0.000023302 -0.000014630 0.000008750 0.000033299 -0.000119958 -0.000012037 -0.000006491 0.000022792 0.000020692 -0.000040006 0.000065197 0.000010205 0.000241092 0.000014630 -0.000147142 -0.000003008 0.000010705 -0.000019308 0.000023040 -0.000041834 0.000016836 -0.000004675 0.000015339 -0.000018333 -0.000000256 0.000012604 0.000000139 0.000007529 0.000006901 0.000003546 0.000010384 0.000009990 0.000019069 -0.000014271 -0.000001560 0.000020311 0.000009536 0.000011764 -0.000009306 0.000010336 0.000009286 -0.000002284 -0.000005838 -0.000005418 0.000001987 -0.000032224 0.000000203 0.000012811 0.000007610 0.000001197 0.000005937 0.000015345 -0.000018219 -0.000027204 0.000008909 -0.000020939 0.000003622 -0.000025863 0.000061990 0.000075426 0.000012561 0.000030071 0.000040700 0.000000370 0.000001749 -0.000008694 -0.000005671 0.000008152 0.000004604 -0.000008665 0.000009883 0.000004965 -0.000022402 -0.000003497 -0.000004885 270.17549999999983 AuxInfo=1/0/N:21,19,20,6,16,17,12,14,8,7,10,15,9,11,13,18,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s9;s10;s9;s5s11;s12s13;s2;s15;s15;s3s4s11;s16;s17;s19s20;s6;s6;s7;s7;s8;s8;s10;s12;s14;s16;s17;s5;s5;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000293283 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,20,6,16,17,12,14,8,7,10,15,9,11,13,18,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s9;s10;s9;s5s11;s12s13;s2;s15;s15;s3s4s11;s16;s17;s19s20;s6;s6;s7;s7;s8;s8;s10;s12;s14;s16;s17;s5;s5;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27463.inp" -scrdir="/scratch/" chk=000293283-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 000293283 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000064 0.097731 0.028004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.022159e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.1536387131 244 572 244 76 76 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,20,6,16,17,12,14,8,7,10,15,9,11,13,18,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s9;s10;s9;s5s11;s12s13;s2;s15;s15;s3s4s11;s16;s17;s19s20;s6;s6;s7;s7;s8;s8;s10;s12;s14;s16;s17;s5;s5;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.704499 0.000000 4.921624 8.002338 0.000000 6.084316 9.227388 2.313254 0.000000 5.661411 8.617035 4.295016 2.693243 0.000000 2.407148 2.408824 7.173226 8.486819 7.943768 0.000000 1.473589 2.983371 6.368842 7.359098 6.531615 1.530617 0.000000 2.982202 1.476373 7.251309 8.726343 8.420047 1.530187 2.550287 0.000000 1.410100 4.754459 4.158034 4.898142 4.253481 3.734138 2.467244 4.276666 0.000000 2.388553 5.736454 2.755860 3.700599 3.756380 4.786682 3.733216 5.120431 1.402722 0.000000 3.712749 6.947936 2.408033 2.444344 2.469860 6.117723 4.926298 6.468726 2.459934 1.421958 0.000000 2.507165 5.247755 5.034897 5.160861 3.731497 4.402934 2.901457 5.092777 1.423856 2.439636 2.835221 0.000000 4.278655 7.315292 3.744702 2.944114 1.382819 6.570331 5.179532 7.058707 2.870724 2.483403 1.445019 2.472532 0.000000 3.769978 6.527986 4.863164 4.365376 2.443184 5.799495 4.304158 6.426732 2.451095 2.817522 2.456651 1.403078 1.427703 0.000000 4.761847 1.404697 8.513090 9.775459 9.310044 3.732733 4.278947 2.469488 5.697248 6.504888 7.649624 6.221370 8.067922 7.390373 0.000000 5.263785 2.496056 8.428633 9.916828 9.826217 4.399915 5.097678 2.900271 6.234411 6.792794 7.964049 6.991312 8.591435 8.117914 1.417614 0.000000 5.739397 2.385411 9.450757 10.483371 9.765641 4.782573 5.113697 3.741342 6.494971 7.375918 8.385901 6.760326 8.610414 7.829326 1.417870 2.458999 0.000000 4.890926 8.076384 1.403361 1.271708 2.899852 7.279117 6.222790 7.502607 3.796785 2.504617 1.466302 4.301502 2.517539 3.803814 8.659476 8.783791 9.449546 0.000000 6.557777 3.761696 9.302661 10.747867 10.728191 5.805979 6.439800 4.314248 7.415758 7.879254 8.953096 8.124069 9.568682 9.154816 2.443491 1.414877 2.823457 9.678831 0.000000 6.939248 3.688019 10.229054 11.266504 10.670219 6.095561 6.448739 4.912766 7.631225 8.380625 9.324770 7.924137 9.582553 8.898476 2.444710 2.831745 1.408389 10.279959 2.441095 0.000000 7.303478 4.234265 10.168801 11.398104 11.131176 6.536097 7.028769 5.153359 8.050065 8.616065 9.593674 8.550643 10.035657 9.519390 2.832603 2.459167 2.453854 10.394189 1.411839 1.417353 0.000000 2.586740 3.369889 6.986473 8.461574 8.155424 1.106092 2.160652 2.159199 3.945316 4.808965 6.180273 4.798630 6.781062 6.152014 4.589098 5.017503 5.752654 7.228990 6.429581 7.010690 7.309778 0.000000 3.368161 2.589877 8.224464 9.436983 8.686750 1.106116 2.160323 2.161302 4.589590 5.752993 7.029633 5.018580 7.337789 6.417564 3.940070 4.787639 4.797919 8.256721 6.146405 6.150789 6.735084 1.788669 0.000000 2.127231 2.610062 6.743406 7.536909 6.475721 2.179982 1.108169 2.755540 2.754261 4.068858 5.116569 2.835362 5.180295 4.174566 3.803645 4.818926 4.390885 6.467590 6.060233 5.724908 6.452912 3.084761 2.562367 0.000000 2.122432 3.922572 6.739659 7.545426 6.503515 2.185169 1.109547 3.508920 2.771039 4.074085 5.129388 2.876767 5.206901 4.213493 5.271314 6.154889 6.011407 6.473282 7.502684 7.382200 8.046923 2.542833 2.461731 1.809664 0.000000 3.922668 2.122001 7.973448 9.604485 9.449607 2.186202 3.509696 1.108761 5.271890 6.024478 7.407489 6.152873 8.082313 7.493261 2.766027 2.863708 4.081162 8.358579 4.214265 5.112125 5.176302 2.464164 2.543798 3.805724 4.352139 0.000000 2.611507 2.126731 6.315961 7.889435 7.830562 2.180894 2.756250 1.107470 3.803036 4.403555 5.748312 4.815794 6.488250 6.052985 2.761064 2.847415 4.083070 6.660264 4.200792 5.111557 5.169652 2.562977 3.085801 2.991318 3.807212 1.809244 0.000000 2.585028 5.781535 2.374162 3.985020 4.640533 4.799502 4.054122 4.965032 2.162161 1.092508 2.176086 3.430780 3.469552 3.910030 6.467419 6.539522 7.484485 2.713363 7.612083 8.429318 8.495429 4.658021 5.851723 4.527373 4.519712 5.733978 4.121119 0.000000 2.792535 4.899314 6.103077 6.233858 4.597373 4.110466 2.590510 4.928804 2.196847 3.437858 3.929186 1.094116 3.451270 2.155529 5.961519 6.912623 6.375763 5.395487 8.066426 7.611126 8.385165 4.655177 4.506983 2.328521 2.389166 5.986232 4.886426 4.344615 0.000000 4.664658 7.110378 5.851854 5.051730 2.673831 6.479713 4.951456 7.165892 3.441358 3.913932 3.452102 2.163711 2.179966 1.096455 7.972852 8.817959 8.254099 4.691266 9.819745 9.317107 10.057014 6.910990 6.963480 4.686983 4.733734 8.248387 6.895699 5.006438 2.469090 0.000000 4.921776 2.785336 7.900137 9.574616 9.711101 4.112235 4.939648 2.591401 5.983884 6.421155 7.664081 6.924835 8.442964 8.076086 2.193418 1.093919 3.456851 8.397065 2.174355 3.925574 3.444054 4.510500 4.648582 4.895330 5.995047 2.375107 2.345669 6.017614 6.952303 8.873308 0.000000 5.749615 2.563984 9.713184 10.568278 9.577595 4.765652 4.924592 4.037694 6.421602 7.444692 8.396641 6.470721 8.449746 7.523663 2.167700 3.440571 1.094608 9.568875 3.917838 2.189649 3.454682 5.820892 4.620271 4.075722 5.685852 4.507302 4.514858 7.697518 5.936279 7.823670 4.350039 0.000000 6.205150 9.243490 3.892033 1.902623 1.025854 8.563034 7.220413 8.962410 4.829486 4.057707 2.646443 4.543565 2.074587 3.359633 9.874996 10.269331 10.390475 2.510827 11.128499 11.236832 11.592779 8.699483 9.376491 7.228334 7.250848 9.954451 8.280002 4.768489 5.486394 3.693378 10.091414 10.285861 0.000000 6.243682 9.029007 5.310781 3.630853 1.016228 8.413194 6.939202 8.951533 4.841310 4.570454 3.389721 4.046814 2.089523 2.649864 9.739743 10.364826 10.078673 3.916018 11.254224 10.990202 11.554908 8.697540 9.064701 6.787520 6.823409 10.011664 8.446855 5.525714 4.734744 2.444084 10.330770 9.791932 1.781296 0.000000 7.150763 4.658304 9.468618 11.040244 11.267406 6.492364 7.186761 4.965156 8.011465 8.323034 9.390420 8.837495 10.125699 9.836963 3.433384 2.170674 3.919487 9.978878 1.096043 3.437097 2.177444 6.983065 6.909908 6.909585 8.266541 4.736936 4.719114 7.930861 8.875429 10.565551 2.488450 5.013814 11.584701 11.857398 0.000000 7.766321 4.552675 11.040689 11.926684 11.170235 6.949549 7.201872 5.872997 8.365074 9.154714 10.014984 8.509268 10.150265 9.410024 3.435187 3.927598 2.167932 10.998497 3.436519 1.095866 2.183008 7.917051 6.917366 6.381002 8.071956 6.111661 6.113869 9.287646 8.129039 9.722526 5.021439 2.519074 11.770705 11.409204 4.346629 0.000000 8.336286 5.328958 10.938732 12.144653 11.941128 7.625538 8.107010 6.226193 9.033565 9.532777 10.454351 9.524377 10.898740 10.432376 3.927595 3.450797 3.445827 11.185312 2.180681 2.185608 1.094993 8.381322 7.822822 7.512966 9.129256 6.204342 6.197430 9.391417 9.383643 10.953047 4.345769 4.362868 12.367052 12.359440 2.513150 2.519655 0.000000 5.906816 8.924071 0.994364 2.344696 4.773325 8.130461 7.358956 8.162086 5.147203 3.744483 3.247974 5.975907 4.463743 5.690799 9.372194 9.206847 10.307184 1.954604 10.009937 11.021202 10.890671 7.909638 9.190699 7.730454 7.725470 8.843938 7.195922 3.341600 7.054737 6.625590 8.655587 10.607398 4.178326 5.778766 10.101579 11.829509 11.610084 0.000000 C16H17NO4 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,20,6,16,17,12,14,8,7,10,15,9,11,13,18,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s9;s10;s9;s5s11;s12s13;s2;s15;s15;s3s4s11;s16;s17;s19s20;s6;s6;s7;s7;s8;s8;s10;s12;s14;s16;s17;s5;s5;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5104445 0.1085945 0.1037614 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= 10448 LenP2D= 32659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.09D-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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -973.978620299734 -974.098847675234 -0.120227375500 -974.203732443427 -0.104884768193 -973.325507408874 0.878225034553 -974.237831344075 -0.912323935200 -974.323601879043 -0.085770534969 -974.325759908035 -0.002158028992 -974.326410967862 -0.000651059826 -974.326475453868 -0.000064486007 -974.326499798382 -0.000024344514 -974.326601622699 -0.000101824317 -974.326601349123 0.000000273576 -974.326601965062 -0.000000615939 -974.326602263639 -0.000000298576 -974.326602321487 -0.000000057848 -974.326602322547 -0.000000001060 -974.326602322683 -0.000000000136 -974.326602322692 -0.000000000009 -974.326602323 18 9.696122489749e+02 -5.303268490215e+03 1.845176000205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085266. 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= 1.28D-14 1.00D-09 XBig12= 4.09D+02 1.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.65D+02 2.53D+00. 114 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.77D-01 7.91D-02. 114 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.50D-04 1.77D-03. 82 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 4.34D-08 2.23D-05. 8 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.47D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.31D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.047 -9.625 181.713 3.451 24.202 187.627 376.609 -26.627 347.992 24.338 84.043 401.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2829.200S 2018-04-24T01:01:27.000+02:00 -18.80362 -18.78783 -18.78505 -18.76045 -14.00457 -10.03186 -9.96128 -9.96115 -9.95779 -9.95363 -9.95322 -9.92252 -9.91652 -9.91035 -9.90989 -9.90630 -9.90580 -9.90484 -9.90333 -9.89996 -9.89808 -1.00919 -0.96424 -0.95985 -0.92635 -0.84453 -0.77191 -0.76878 -0.72761 -0.70239 -0.67816 -0.67280 -0.65636 -0.62289 -0.60309 -0.56685 -0.56027 -0.54199 -0.53201 -0.51725 -0.49074 -0.48118 -0.47426 -0.46415 -0.44555 -0.43753 -0.42958 -0.42049 -0.41557 -0.40583 -0.39475 -0.39382 -0.38947 -0.38289 -0.37399 -0.36858 -0.35261 -0.35058 -0.34541 -0.33314 -0.33184 -0.32895 -0.31967 -0.31787 -0.30961 -0.29985 -0.28514 -0.27290 -0.27206 -0.26855 -0.23840 -0.23413 -0.23208 -0.22398 -0.19049 -0.16577 -0.08173 -0.03531 -0.02278 -0.02017 0.01344 0.04372 0.04947 0.05762 0.07362 0.08535 0.09843 0.10212 0.10520 0.10658 0.11922 0.12166 0.13431 0.13528 0.14423 0.14851 0.15325 0.15570 0.16023 0.16354 0.16902 0.17219 0.17721 0.18568 0.18580 0.19394 0.20353 0.21426 0.21815 0.22413 0.23541 0.24198 0.25306 0.25603 0.26285 0.26446 0.27304 0.27485 0.28656 0.28981 0.29734 0.30672 0.31254 0.31646 0.32456 0.33508 0.33736 0.33954 0.35356 0.35814 0.36307 0.36482 0.36962 0.37329 0.37696 0.38439 0.38729 0.38963 0.39245 0.40071 0.40454 0.40857 0.41176 0.41812 0.42076 0.42369 0.42934 0.44104 0.44398 0.45334 0.46023 0.46600 0.47260 0.48423 0.48584 0.48838 0.50066 0.52589 0.53103 0.53340 0.55671 0.59949 0.60566 0.60767 0.62432 0.62458 0.63543 0.64307 0.64444 0.65852 0.66649 0.67436 0.69273 0.71665 0.74853 0.76514 0.78289 0.79267 0.81913 0.82308 0.82826 0.84629 0.85883 0.86479 0.89511 0.90123 0.91303 0.92653 0.93576 0.94374 0.95783 0.96171 0.97369 0.98712 1.00126 1.01325 1.03184 1.04262 1.06173 1.08372 1.10518 1.11327 1.12255 1.12531 1.13475 1.15184 1.17586 1.17856 1.21476 1.23195 1.24190 1.28935 1.29781 1.31580 1.34515 1.40069 1.41773 1.47618 1.49083 1.59858 1.72795 1.79188 1.83653 22.25460 22.28355 22.48286 22.48803 22.53279 22.55639 22.56303 22.57061 22.58968 22.63388 22.65573 22.67391 22.67518 22.71683 22.77233 22.77708 31.50306 41.46837 41.54848 41.56672 41.58033 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.284442 -0.288249 -0.440296 -0.319009 -0.684572 -0.450705 -0.287055 -0.291319 0.390686 -0.492902 0.121716 -0.317416 0.334989 -0.405040 0.378394 -0.349502 -0.383548 0.137204 -0.222106 -0.197449 -0.258107 0.216654 0.214364 0.229997 0.211156 0.214875 0.236193 0.289669 0.250702 0.219051 0.249192 0.245397 0.372271 0.300997 0.222607 0.225729 0.226983 0.382894 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 N C C C C C C C C C C C C C C C C -0.284442 -0.288249 -0.057401 -0.319009 -0.011304 -0.019688 0.154097 0.159748 0.390686 -0.203233 0.121716 -0.066714 0.334989 -0.185989 0.378394 -0.100310 -0.138152 0.137204 0.000500 0.028280 -0.031124 0.00000 -1.33050569e-01 6.76316389e-01 2.04489904e-01 2.29046516e+02 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