Gaussian 09 GINC-KIMIK2025 CBGUSER 000238858 EM64L-G09RevD.01 11-Jan-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 226.12139999999988 0 1 AuxInfo=1/0/N:13,14,16,15,17,12,9,7,8,10,11,6,5,4,3,1,2/E:(1,2)/rA:38OOOOONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s3s4s8;s1s2;s6s9;s11;s11;s6;s4;s5s15;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s6;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21373.inp" -scrdir="/scratch/" chk=000238858.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 000238858 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 7 11 8 11 9 10 10 16 17 38 12 15 30 8 9 18 10 19 12 20 21 13 14 22 23 24 25 26 27 28 29 17 31 32 33 34 35 36 37 1.4344 1.4567 1.429 1.4616 1.4595 1.4346 1.4274 1.4432 1.4332 0.9756 1.4945 1.4919 1.0298 1.5547 1.5479 1.1046 1.549 1.106 1.5348 1.1127 1.1016 1.5136 1.512 1.1154 1.1131 1.1023 1.0963 1.0968 1.0988 1.096 1.1002 1.5393 1.1097 1.1135 1.0939 1.0961 1.0948 1.1077 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 8 9 10 17 12 12 15 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 12 3 3 3 4 4 8 1 1 1 2 2 13 6 6 6 9 9 22 11 11 11 24 24 25 11 11 11 27 27 28 6 6 6 17 17 31 4 4 4 33 33 34 5 5 5 15 15 36 1 2 3 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 11 10 16 38 15 30 30 8 9 18 9 18 18 7 10 19 10 19 19 7 12 20 12 20 20 4 8 21 8 21 21 2 13 14 13 14 14 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 110.276 109.9353 110.4617 114.5343 110.8552 111.7048 108.8207 109.5979 104.8802 110.597 104.867 105.8326 115.7345 114.5312 105.4227 110.2332 106.1112 104.975 116.5748 113.2361 105.9732 108.4312 103.765 112.3639 112.5017 113.0912 108.7626 107.2723 105.8383 104.0841 113.0892 117.4812 104.2211 110.3422 107.4181 110.1261 107.5751 116.415 108.4338 113.5359 107.8369 109.1376 110.2563 107.6214 111.4262 111.4017 111.3034 107.2488 107.0076 108.2409 110.7665 111.9685 110.8208 108.4616 107.2002 107.4364 107.579 113.9133 109.7986 110.5397 108.8216 106.1078 109.9302 102.7366 110.0572 110.9997 111.4374 111.349 109.6573 103.1237 109.7098 111.7415 112.7195 109.4551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 11 11 7 7 7 11 11 11 8 8 8 10 10 10 9 9 9 16 16 16 10 10 10 38 38 38 15 15 15 30 30 30 12 12 12 30 30 30 1 1 1 9 9 9 18 18 18 1 1 1 8 8 8 18 18 18 2 2 2 7 7 7 19 19 19 3 3 3 7 7 7 20 20 20 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 13 13 13 6 6 6 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 7 7 7 11 11 11 8 8 8 11 11 11 9 9 9 10 10 10 10 10 10 16 16 16 17 17 17 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 9 18 2 13 14 7 10 19 1 13 14 7 12 20 4 8 21 3 8 21 33 34 35 15 36 37 9 22 23 9 22 23 17 31 32 17 31 32 2 10 19 2 10 19 2 10 19 3 12 20 3 12 20 3 12 20 3 4 21 3 4 21 3 4 21 6 22 23 6 22 23 6 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 36 37 5 36 37 5 36 37 -13.6371 100.0305 -136.0057 22.3479 -95.851 136.3005 14.5889 -98.2014 138.834 -22.7163 95.6307 -136.5572 -23.875 96.9594 -142.5587 -88.6727 23.3372 149.5319 -67.4172 178.4707 49.8512 -67.0248 174.7612 56.0854 66.8919 -173.9531 -57.4142 -171.237 -49.7637 69.3813 -50.1011 71.3723 -169.4828 -165.5321 71.574 -47.2547 73.7842 -49.1097 -167.9384 -0.6197 115.8141 -117.9984 -117.6013 -1.1675 125.02 114.3908 -129.1753 -2.9878 -98.5511 143.1951 14.1837 14.511 -103.7428 127.2458 143.232 24.9782 -104.0332 100.1815 -144.6497 -18.7588 -12.8963 102.2725 -131.8367 -141.1259 -25.9571 99.9337 72.736 -51.4035 -169.4134 -170.4707 65.3898 -52.6201 -41.7668 -165.9063 76.0838 53.2922 173.0232 -66.0671 -61.2214 58.5095 179.4192 176.0189 -64.2501 56.6596 46.2966 167.5049 -72.5558 157.9781 -80.8136 39.1257 -77.9422 43.2661 163.2054 -179.0882 67.2072 -56.5528 -54.1439 -167.8486 68.3915 62.0063 -51.6983 -175.4582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 228 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= 10440 NPrTT= 52423 LenC2= 9307 LenP2D= 29969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.82D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00245 0.00294 0.00400 0.00460 0.00542 0.00573 0.00824 0.00957 0.01197 0.01362 0.01571 0.01815 0.02798 0.03779 0.04105 0.04165 0.04529 0.04641 0.04807 0.04844 0.05356 0.05396 0.05532 0.05696 0.05761 0.05821 0.05836 0.05866 0.05893 0.05974 0.06314 0.07076 0.07750 0.08073 0.08710 0.08900 0.08960 0.09007 0.09622 0.10092 0.10405 0.10554 0.11769 0.12154 0.12477 0.12603 0.13835 0.14271 0.14519 0.15230 0.15693 0.15834 0.15972 0.16000 0.16003 0.16023 0.16046 0.16115 0.16180 0.16429 0.18293 0.19974 0.20987 0.21856 0.21928 0.22379 0.22532 0.24143 0.25008 0.25187 0.27389 0.28603 0.29155 0.29297 0.31202 0.31785 0.32149 0.32236 0.32348 0.32449 0.32668 0.32849 0.33025 0.33198 0.33374 0.33408 0.33510 0.33669 0.33680 0.33842 0.34041 0.34088 0.34111 0.34134 0.34224 0.34342 0.34482 0.35224 0.35529 0.38208 0.38514 0.39434 0.40730 0.41163 0.42250 0.42985 0.52230 RFO step: Lambda=-1.07303029D-07. 1 2 3 0.00204898 0.00000190 0.00000000 0.00000123 0.00000035 0.00000035 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 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.78078 2.81078 2.77177 2.81974 2.83849 2.77488 2.74848 2.77541 2.77728 1.87271 2.78448 2.78241 1.94650 2.95890 2.92516 2.08275 2.91761 2.07880 2.90341 2.08379 2.09169 2.90366 2.88310 2.11301 2.09592 2.08417 2.08645 2.08630 2.08489 2.08475 2.08138 2.91108 2.12459 2.09086 2.09630 2.07986 2.09113 2.07967 2.10426 1.89991 1.90213 1.88499 1.97677 1.90046 2.00983 1.92512 1.97099 1.83801 1.98724 1.85611 1.85054 1.97825 1.95323 1.84644 1.97736 1.87907 1.83949 1.99801 1.92468 1.84273 1.92773 1.84186 1.98307 1.94377 1.91816 1.96805 1.86305 1.85347 1.85631 1.93932 1.98467 1.82188 1.93949 1.88627 1.93256 1.88450 1.99048 1.91056 1.97858 1.89836 1.90502 1.89025 1.87899 1.93814 1.91478 1.91484 1.89873 1.90027 1.89649 1.92101 1.92056 1.91617 1.89862 1.90364 1.90357 1.92744 1.97548 1.89962 1.90342 1.89597 1.85930 1.93488 1.84920 1.93911 1.91458 1.90465 1.92093 1.95398 1.83589 1.93621 1.92272 1.92146 1.89097 -0.30381 1.71604 -2.40801 0.45190 -1.63191 2.45485 0.24507 -1.76153 2.38864 -0.42818 1.66031 -2.43238 -0.48757 1.66313 -2.54778 -1.52516 0.50703 2.63020 -1.16559 3.08140 0.91303 -1.00772 -3.08381 1.11338 1.02523 3.11333 -1.12888 -3.09075 -0.95935 1.13019 -0.83498 1.29642 -2.89723 -3.03705 1.10650 -0.95720 1.01314 -1.12649 3.09299 0.03508 2.13426 -2.03094 -2.07673 0.02246 2.14044 2.05703 -2.12697 -0.00899 -1.73980 2.42825 0.25082 0.27268 -1.84245 2.26330 2.43781 0.32268 -1.85475 1.69226 -2.48567 -0.34563 -0.31850 1.78676 -2.35639 -2.48352 -0.37826 1.76177 1.02289 -1.15198 3.09019 3.08975 0.91487 -1.12614 -1.00231 3.10600 1.06499 1.01402 3.11354 -1.08746 -1.00237 1.09715 -3.10385 -3.13194 -1.03242 1.04976 1.11919 -3.07177 -0.97647 3.08048 -1.11048 0.98481 -1.04691 1.04532 3.14061 -3.13915 1.10765 -0.97675 -0.95790 -2.99428 1.20450 1.06197 -0.97441 -3.05882 0.00001 0.00002 0.00001 0.00002 0.00009 0.00003 0.00006 0.00004 0.00006 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 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-0.00076 -0.00076 -0.00032 -0.00026 -0.00009 -0.00027 -0.00020 -0.00004 -0.00016 -0.00010 0.00007 0.00088 0.00075 0.00077 0.00096 0.00082 0.00084 0.00098 0.00085 0.00087 0.00130 0.00136 0.00130 0.00123 0.00130 0.00123 0.00114 0.00120 0.00114 -0.00045 -0.00025 -0.00042 -0.00038 -0.00018 -0.00035 -0.00033 -0.00013 -0.00030 0.00003 0.00008 0.00008 0.00021 0.00035 0.00013 0.00026 0.00013 0.00025 0.00000 0.00027 0.00007 -0.00001 -0.00017 -0.00010 0.00001 -0.00029 0.00003 -0.00002 0.00001 -0.00005 0.00006 0.00002 -0.00018 0.00006 -0.00009 -0.00004 -0.00001 0.00001 -0.00004 -0.00007 0.00003 -0.00020 -0.00002 -0.00004 -0.00002 -0.00005 -0.00001 -0.00008 -0.00014 0.00004 -0.00012 -0.00013 -0.00005 0.00017 0.00001 0.00004 -0.00004 0.00011 -0.00023 0.00013 0.00001 0.00003 0.00005 -0.00021 -0.00003 0.00002 -0.00010 0.00025 -0.00001 -0.00009 -0.00006 0.00024 0.00015 -0.00024 -0.00014 -0.00006 -0.00004 0.00002 -0.00005 0.00027 -0.00013 0.00017 -0.00010 -0.00010 0.00011 0.00004 -0.00026 0.00007 0.00000 0.00016 -0.00015 0.00016 0.00002 -0.00013 -0.00017 0.00005 0.00023 0.00001 -0.00011 0.00001 -0.00002 -0.00002 0.00003 0.00010 -0.00028 0.00009 -0.00009 0.00026 -0.00012 0.00015 -0.00010 -0.00002 -0.00009 0.00004 0.00010 0.00007 -0.00004 -0.00005 -0.00009 -0.00014 0.00022 0.00009 -0.00158 -0.00139 -0.00146 0.00083 0.00093 0.00084 -0.00122 -0.00117 -0.00133 0.00030 0.00038 0.00044 0.00046 0.00070 0.00033 0.00050 0.00041 0.00068 -0.00036 -0.00023 -0.00054 -0.00152 -0.00150 -0.00152 0.00200 0.00178 0.00182 -0.00036 -0.00029 -0.00004 -0.00016 -0.00009 0.00017 0.00135 0.00116 0.00098 0.00115 0.00096 0.00078 0.00169 0.00149 0.00176 0.00153 0.00132 0.00159 0.00140 0.00119 0.00146 -0.00117 -0.00120 -0.00118 -0.00108 -0.00111 -0.00109 -0.00097 -0.00099 -0.00098 -0.00115 -0.00133 -0.00121 -0.00112 -0.00130 -0.00118 -0.00116 -0.00134 -0.00122 -0.00049 -0.00052 -0.00073 -0.00041 -0.00044 -0.00064 -0.00022 -0.00025 -0.00045 0.00121 0.00119 0.00102 0.00133 0.00131 0.00114 0.00123 0.00121 0.00104 0.00099 0.00091 0.00103 0.00084 0.00076 0.00088 0.00082 0.00074 0.00086 -0.00073 -0.00055 -0.00072 -0.00063 -0.00045 -0.00062 -0.00037 -0.00020 -0.00036 2.78081 2.81086 2.77185 2.81995 2.83884 2.77501 2.74874 2.77554 2.77752 1.87270 2.78475 2.78248 1.94649 2.95873 2.92506 2.08276 2.91732 2.07883 2.90338 2.08379 2.09164 2.90372 2.88311 2.11283 2.09597 2.08408 2.08641 2.08629 2.08490 2.08471 2.08132 2.91112 2.12439 2.09084 2.09626 2.07984 2.09108 2.07967 2.10418 1.89977 1.90217 1.88487 1.97664 1.90041 2.01000 1.92513 1.97103 1.83797 1.98735 1.85588 1.85066 1.97826 1.95325 1.84650 1.97715 1.87904 1.83951 1.99791 1.92493 1.84272 1.92763 1.84179 1.98331 1.94392 1.91792 1.96791 1.86299 1.85343 1.85633 1.93927 1.98494 1.82175 1.93966 1.88617 1.93247 1.88461 1.99052 1.91030 1.97865 1.89836 1.90518 1.89010 1.87915 1.93815 1.91465 1.91467 1.89877 1.90050 1.89651 1.92090 1.92057 1.91615 1.89861 1.90367 1.90367 1.92717 1.97557 1.89953 1.90368 1.89584 1.85945 1.93479 1.84918 1.93902 1.91461 1.90475 1.92100 1.95393 1.83584 1.93612 1.92257 1.92168 1.89107 -0.30539 1.71464 -2.40947 0.45273 -1.63098 2.45569 0.24385 -1.76271 2.38731 -0.42788 1.66069 -2.43194 -0.48710 1.66383 -2.54745 -1.52466 0.50744 2.63087 -1.16595 3.08117 0.91248 -1.00924 -3.08531 1.11186 1.02723 3.11510 -1.12707 -3.09111 -0.95964 1.13015 -0.83514 1.29633 -2.89706 -3.03570 1.10766 -0.95623 1.01429 -1.12553 3.09377 0.03677 2.13575 -2.02918 -2.07520 0.02378 2.14203 2.05842 -2.12578 -0.00753 -1.74098 2.42705 0.24964 0.27160 -1.84356 2.26221 2.43684 0.32169 -1.85573 1.69111 -2.48700 -0.34684 -0.31962 1.78546 -2.35757 -2.48468 -0.37960 1.76055 1.02239 -1.15251 3.08946 3.08934 0.91443 -1.12678 -1.00253 3.10575 1.06454 1.01523 3.11473 -1.08645 -1.00104 1.09845 -3.10272 -3.13071 -1.03121 1.05080 1.12019 -3.07086 -0.97544 3.08132 -1.10972 0.98569 -1.04609 1.04606 3.14147 -3.13988 1.10710 -0.97747 -0.95852 -2.99473 1.20388 1.06160 -0.97461 -3.05918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000014 0.008778 0.002049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.915008e-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 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 7 11 8 11 9 10 10 16 17 38 12 15 30 8 9 18 10 19 12 20 21 13 14 22 23 24 25 26 27 28 29 17 31 32 33 34 35 36 37 1.4715 1.4874 1.4668 1.4921 1.5021 1.4684 1.4544 1.4687 1.4697 0.991 1.4735 1.4724 1.03 1.5658 1.5479 1.1021 1.5439 1.1001 1.5364 1.1027 1.1069 1.5366 1.5257 1.1182 1.1091 1.1029 1.1041 1.104 1.1033 1.1032 1.1014 1.5405 1.1243 1.1064 1.1093 1.1006 1.1066 1.1005 1.1135 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 8 9 10 17 12 12 15 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 12 3 3 3 4 4 8 1 1 1 2 2 13 6 6 6 9 9 22 11 11 11 24 24 25 11 11 11 27 27 28 6 6 6 17 17 31 4 4 4 33 33 34 5 5 5 15 15 36 1 2 3 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 11 10 16 38 15 30 30 8 9 18 9 18 18 7 10 19 10 19 19 7 12 20 12 20 20 4 8 21 8 21 21 2 13 14 13 14 14 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 108.857 108.9841 108.0022 113.2608 108.8881 115.155 110.3013 112.9294 105.3103 113.8606 106.3475 106.0279 113.3456 111.9116 105.7933 113.2942 107.6629 105.3948 114.4777 110.2759 105.5809 110.4506 105.5307 113.6215 111.3697 109.9026 112.7609 106.745 106.1962 106.3589 111.1148 113.713 104.386 111.1248 108.0753 110.7277 107.974 114.0462 109.4669 113.3643 108.7682 109.1495 108.3033 107.6581 111.0471 109.7089 109.7122 108.7889 108.8774 108.6611 110.0656 110.0398 109.7886 108.7832 109.0705 109.0665 110.4344 113.1867 108.8402 109.0578 108.6309 106.53 110.8607 105.9513 111.1029 109.6972 109.1284 110.0611 111.9547 105.1885 110.9367 110.1635 110.0915 108.3448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 11 11 11 7 7 7 11 11 11 8 8 8 10 10 10 9 9 9 16 16 16 10 10 10 38 38 38 15 15 15 30 30 30 12 12 12 30 30 30 1 1 1 9 9 9 18 18 18 1 1 1 8 8 8 18 18 18 2 2 2 7 7 7 19 19 19 3 3 3 7 7 7 20 20 20 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 13 13 13 6 6 6 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 7 7 7 11 11 11 8 8 8 11 11 11 9 9 9 10 10 10 10 10 10 16 16 16 17 17 17 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 8 9 18 2 13 14 7 10 19 1 13 14 7 12 20 4 8 21 3 8 21 33 34 35 15 36 37 9 22 23 9 22 23 17 31 32 17 31 32 2 10 19 2 10 19 2 10 19 3 12 20 3 12 20 3 12 20 3 4 21 3 4 21 3 4 21 6 22 23 6 22 23 6 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 36 37 5 36 37 5 36 -17.4068 98.3217 -137.9687 25.8922 -93.5016 140.6527 14.0416 -100.9285 136.859 -24.5331 95.1287 -139.3649 -27.9356 95.2904 -145.9771 -87.3854 29.0505 150.6991 -66.7832 176.5513 52.3126 -57.7382 -176.6891 63.792 58.7411 178.3804 -64.6802 -177.0868 -54.9664 64.7551 -47.8409 74.2795 -165.999 -174.0102 63.3978 -54.8436 58.0488 -64.5432 177.2154 2.0099 122.2844 -116.3641 -118.9878 1.2866 122.6381 117.8589 -121.8667 -0.5152 -99.6833 139.1285 14.3707 15.6236 -105.5646 129.6776 139.6765 18.4883 -106.2695 96.9592 -142.4183 -19.8033 -18.2485 102.3741 -135.011 -142.2953 -21.6728 100.9421 58.6071 -66.0038 177.0547 177.0294 52.4184 -64.5231 -57.4282 177.9608 61.0194 58.0991 178.3926 -62.3071 -57.4316 62.8619 -177.8378 -179.447 -59.1535 60.1469 64.1249 -175.9993 -55.9477 176.4984 -63.6258 56.4257 -59.9835 59.8923 179.9438 -179.86 63.4639 -55.9638 -54.8834 -171.5594 69.0129 60.8465 -55.8296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.12139999999988 AuxInfo=1/0/N:13,14,16,15,17,12,9,7,8,10,11,6,5,4,3,1,2/E:(1,2)/rA:38OOOOONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s3s4s8;s1s2;s6s9;s11;s11;s6;s4;s5s15;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s6;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303131 0.000000 3.217933 3.228065 0.000000 4.428047 3.529518 2.326580 0.000000 8.433399 9.419275 6.502804 7.057661 0.000000 4.792585 5.788947 2.976106 4.131913 3.714000 0.000000 1.434420 2.375013 2.402014 3.215208 7.433785 3.847496 0.000000 2.370647 1.428989 2.403537 2.347962 8.193824 4.679897 1.554684 0.000000 2.452714 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2.769051 3.285787 2.176684 3.058528 5.072045 1.118157 5.551005 6.372031 2.779382 3.443024 4.235454 2.637738 3.444757 3.093822 4.125368 0.000000 3.838390 5.220908 3.443189 4.284653 5.148828 2.110189 2.847863 4.061030 2.158938 4.168659 5.085815 1.109111 5.516734 6.263821 2.778147 5.067044 4.134405 2.561359 4.440726 2.496791 5.206045 1.797991 0.000000 2.751286 2.741503 2.414414 4.362460 8.492557 4.851898 3.039819 3.057707 2.877476 2.929451 2.189654 4.375730 1.102893 3.520407 6.316642 5.048681 7.054654 4.127768 4.144563 2.674354 2.844531 4.887075 4.967129 0.000000 3.444758 2.764720 4.006612 5.442981 10.275246 6.612938 4.145002 3.805325 4.476044 4.012949 2.173545 6.002215 1.104102 2.817851 8.069093 6.198955 8.842006 5.158415 4.728100 4.337054 3.608599 6.386218 6.528498 1.794386 0.000000 2.764577 3.444672 4.025298 5.943578 9.667617 6.036466 3.786783 4.154036 3.966085 4.518589 2.173528 5.457209 1.104022 2.825547 7.493433 6.780534 8.230354 4.705694 5.168039 3.447568 4.503025 6.096429 5.744025 1.795312 1.793868 0.000000 2.718606 3.408251 5.552175 6.777003 11.216405 7.489260 4.119654 4.440468 5.115799 5.529548 2.167926 6.467929 2.826742 1.103274 8.839657 7.970441 9.877136 4.617003 5.068312 4.904619 5.674218 6.875010 6.487532 3.833540 3.178338 2.635034 0.000000 3.404630 2.714949 5.528895 6.331897 11.732279 7.950561 4.443841 4.108200 5.511595 5.114954 2.167545 6.923925 2.825606 1.103205 9.321371 7.470589 10.380845 5.070671 4.611237 5.558129 4.985149 7.122712 7.182222 3.827931 2.625334 3.189004 1.793901 0.000000 2.646156 2.650764 5.453292 6.024340 11.176383 7.455377 3.657421 3.640700 5.025194 5.016132 2.163006 6.220519 3.510766 1.101419 8.701658 7.361686 9.923154 3.928506 3.915305 5.194195 5.256003 6.340745 6.270011 4.338363 3.817060 3.822898 1.795662 1.795561 0.000000 5.089522 5.617476 2.437498 3.624140 4.082103 1.030043 4.042198 4.508150 2.577261 3.557751 5.717571 2.070106 5.479257 7.207817 2.100154 3.531924 2.711051 4.477370 5.121394 2.844981 4.216214 2.573325 2.964937 4.491790 6.244567 5.877860 7.556162 7.833845 7.551602 0.000000 6.598989 7.174447 4.478869 4.451939 2.712543 2.176112 5.304062 5.794375 4.218281 5.087130 7.485296 2.840964 7.627856 8.875513 1.124282 4.297290 2.183601 5.223317 5.980947 4.741212 5.938746 2.674054 3.265171 6.751012 8.440935 8.064984 9.286642 9.603131 8.948926 2.547677 0.000000 6.281566 7.427326 4.886947 5.462213 2.745027 2.108148 5.213404 6.146058 4.131069 5.752232 7.411073 2.701673 7.575977 8.698850 1.106437 5.638180 2.164789 5.001970 6.450546 4.341891 6.693596 3.040910 2.531179 6.803238 8.530723 7.788198 8.915561 9.560273 8.767277 2.993030 1.787753 0.000000 6.178700 4.898464 3.393135 2.132588 7.421237 5.021045 5.096661 4.089757 4.650345 2.706574 5.930563 4.910588 5.851756 7.261821 5.740065 1.109314 6.426890 5.708510 4.243538 5.450974 2.453982 4.442757 5.985139 5.049480 5.977889 6.813148 8.087210 7.386426 7.524247 4.266815 5.320242 6.641768 0.000000 6.572683 5.626722 3.974523 2.063211 6.573761 4.672472 5.238414 4.460817 4.798346 3.351145 6.678911 4.517076 6.886137 8.002723 4.991642 1.100613 5.832637 5.524239 4.317016 5.750917 3.649597 3.746437 5.492255 6.094794 7.218178 7.794799 8.823139 8.306479 8.065548 4.160175 4.280389 5.803173 1.806918 0.000000 5.846937 5.269976 2.726824 2.133504 5.637129 3.386001 4.620526 4.158121 3.736199 2.755655 5.997720 3.590512 5.884294 7.464501 3.980506 1.106579 4.625170 5.131379 4.459826 4.483152 3.058334 3.242553 4.679822 4.931120 6.303065 6.668931 8.133062 7.824219 7.732001 2.626462 3.611729 4.939453 1.805434 1.808703 0.000000 7.345924 8.452812 5.408304 6.574998 2.053914 2.760634 6.494544 7.356475 5.057109 6.614010 8.263639 4.108210 7.958400 9.646701 2.180129 6.361243 1.100515 6.643026 7.922379 4.880625 7.297535 4.749696 4.249613 7.040173 8.831431 8.030075 9.749391 10.408563 9.975021 3.094265 3.098118 2.473396 7.139743 6.715613 5.366610 0.000000 7.501926 8.107968 4.889400 5.683408 2.137628 2.705797 6.468959 6.962365 5.006864 5.922222 8.191938 4.129739 7.836841 9.674232 2.188961 5.125075 1.113529 6.746343 7.469627 5.094167 6.470652 4.487082 4.680622 6.809988 8.566892 8.122881 9.952561 10.306437 10.023758 2.500619 2.582905 3.092018 5.823959 5.411773 4.070337 1.795123 0.000000 8.850678 9.514365 6.563973 6.694434 0.990993 4.023077 7.649201 8.179189 6.410991 7.324647 9.738031 5.101165 9.682556 11.159488 2.670235 6.190535 2.021127 7.598152 8.414161 6.698327 8.043353 5.117837 5.367147 8.726579 10.479077 10.014784 11.487610 11.882236 11.305887 4.242400 2.457501 3.030385 7.076646 6.059847 5.349339 2.884346 2.432221 0.000000 0.8912871 0.2104579 0.1868866 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= 205 206 206 206 206 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= 10440 NPrTT= 52423 LenC2= 9272 LenP2D= 29838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.03D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -861.182473605155 -861.264817082101 -0.082343476945 -861.482571514897 -0.217754432796 -861.493697549211 -0.011126034315 -861.497693806052 -0.003996256841 -861.497770985809 -0.000077179756 -861.497779743404 -0.000008757596 -861.497587443590 0.000192299814 -861.497588229041 -0.000000785451 -861.497588278436 -0.000000049396 -861.497588485437 -0.000000207001 -861.497588489083 -0.000000003647 -861.497588489598 -0.000000000515 -861.497588489613 -0.000000000015 -861.497588489618 -0.000000000005 -861.497588490 15 8.583057687163e+02 -4.749769316156e+03 1.663212187917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.15709992e-01 -1.17147047e+00 1.57991832e-02 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007174842 0.023999972 0.000837107 0.023695604 -0.007719156 -0.003074442 0.003069424 -0.003936515 0.028416771 0.005297803 -0.004965984 -0.018996030 -0.027080229 0.007071336 -0.005644020 -0.001276451 -0.005087705 -0.017967705 -0.010858758 0.002720308 -0.000929431 -0.002127976 -0.011609898 -0.000329752 -0.009203463 0.006592861 -0.011204216 -0.007757412 0.002262508 -0.014276079 0.006993349 0.001974119 -0.000301533 -0.005545490 0.011013860 0.007569079 -0.002464779 -0.002298077 0.014006123 0.010507202 0.006440907 -0.001219523 0.006607353 0.014331768 0.011541470 -0.004851806 0.000655880 -0.008344138 0.002570890 0.007617898 -0.004958484 -0.004995263 -0.006329252 0.000547579 -0.007908678 -0.000466389 0.004641604 -0.003415832 0.003036808 -0.010660660 0.006328933 -0.001985600 -0.002679383 0.001388902 0.000409912 0.000624936 0.000789818 -0.001648189 0.002834400 -0.001180958 -0.000417608 -0.001868308 0.005367014 -0.002382057 -0.000340551 0.002096262 0.005185200 0.001121963 -0.001133659 0.002272518 0.003542910 0.003247728 -0.002622176 0.003509888 -0.003078900 -0.001476181 -0.001582336 0.001614426 -0.000852313 0.003085009 -0.000493776 -0.006180657 -0.000437719 0.001755023 -0.001189035 0.005404256 0.002097107 -0.008599453 0.005130080 -0.005256004 -0.006497546 0.002438236 -0.005434133 -0.001011526 0.006477196 0.007567446 -0.004885495 0.000374311 0.007646754 -0.001508321 0.004941382 -0.001752314 -0.011916723 -0.002229992 0.028416771 0.007715236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.515873206765 -861.515891586310 -0.000018379546 -861.515891074141 0.000000512169 -861.515891873530 -0.000000799389 -861.515891877162 -0.000000003632 -861.515891881053 -0.000000003891 -861.515891881156 -0.000000000102 -861.515891881178 -0.000000000022 -861.515891881 8 8.575290369122e+02 -4.717235572078e+03 1.647406589607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781628 -18.781438 -18.775582 -18.774032 -18.758595 -13.984439 -10.008185 -10.003185 -9.969026 -9.967701 -9.958382 -9.948007 -9.941634 -9.927543 -9.923706 -9.887717 -9.885315 -0.995115 -0.973725 -0.925390 -0.924527 -0.904174 -0.827807 -0.743060 -0.705960 -0.679857 -0.659851 -0.631112 -0.624478 -0.589416 -0.561311 -0.552853 -0.534270 -0.527813 -0.476079 -0.464017 -0.455177 -0.440412 -0.437098 -0.433080 -0.417545 -0.413124 -0.404626 -0.392272 -0.389922 -0.386757 -0.374725 -0.367485 -0.363325 -0.348751 -0.344491 -0.341090 -0.337675 -0.330875 -0.320850 -0.318113 -0.308493 -0.297739 -0.286282 -0.280918 -0.272895 -0.242303 -0.229024 -0.227190 -0.218817 -0.211536 -0.173790 0.015864 0.033136 0.044086 0.050126 0.059984 0.064099 0.088386 0.092285 0.095973 0.104413 0.107597 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85926 0.94683 0.93200 1.00701 1.11503 1.27937 0.22465 0.37466 0.40748 1.13243 0.85927 0.94713 0.92970 1.03931 1.10686 1.25535 0.28975 0.33266 0.38642 1.13244 0.85931 0.94790 0.91446 1.24872 0.99483 1.15441 0.44254 0.21253 0.36302 1.13240 0.85935 0.94483 0.91166 1.14662 1.13361 1.13141 0.32448 0.30662 0.38797 1.13238 0.85948 0.94871 0.90714 1.05087 1.15888 1.22054 0.35525 0.37586 0.42976 1.15932 0.83105 0.83003 0.75864 0.89450 1.14161 1.01869 0.06669 0.32765 0.25930 1.17445 0.81395 0.74504 0.56789 0.81443 0.82318 0.91439 0.04498 0.10529 0.16143 1.17444 0.81392 0.74807 0.56579 0.72960 0.89152 0.93515 0.04978 0.07260 0.19301 1.17448 0.81386 0.74706 0.57312 0.89881 0.76109 0.88011 0.02714 0.06283 0.14252 1.17461 0.81393 0.76807 0.52686 0.80941 0.84873 0.81652 0.07831 0.09108 0.10691 1.17474 0.81380 0.77730 0.41385 0.83726 0.68877 0.87372 0.00044 0.04675 0.03543 1.17431 0.81420 0.73117 0.63977 0.83113 0.94498 0.86356 0.03918 0.23920 0.12152 1.17421 0.81429 0.72682 0.69000 0.94273 0.93133 0.85407 0.22842 0.21308 0.11349 1.17421 0.81426 0.72846 0.68889 0.87324 0.91991 0.93449 0.14280 0.19292 0.22761 1.17434 0.81427 0.73489 0.60974 0.80128 0.94022 0.88950 0.04801 0.23725 0.12057 1.17437 0.81429 0.74874 0.66859 0.87824 0.83576 0.91606 0.15525 0.13147 0.17754 1.17443 0.81421 0.74461 0.60708 0.71479 0.96881 0.89245 0.05171 0.23945 0.11318 0.51623 0.24005 0.51331 0.21366 0.51218 0.21607 0.51382 0.23956 0.50970 0.27732 0.51306 0.26796 0.50766 0.22291 0.50768 0.27487 0.50761 0.27251 0.50741 0.27268 0.50752 0.27321 0.50775 0.25062 0.50076 0.23465 0.51166 0.32373 0.51420 0.25527 0.51192 0.27610 0.51370 0.25115 0.51240 0.26886 0.51533 0.24485 0.51486 0.31092 0.49104 0.17839 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 H H H H H H H H H H H H H H H H H H H H H -0.278730 -0.278876 -0.270153 -0.278947 -0.438882 -0.287474 -0.165035 -0.173894 -0.081028 -0.034434 0.337926 -0.399027 -0.688432 -0.696791 -0.370064 -0.500331 -0.320721 0.243714 0.273034 0.271749 0.246622 0.212980 0.218987 0.269432 0.217449 0.219883 0.219904 0.219269 0.241632 0.264596 0.164615 0.230535 0.211977 0.235155 0.218736 0.239825 0.174224 0.330576 0.00000 3.33264563e-01 -1.00114400e+00 -2.43566942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8471 -2.5447 -0.6191 2.7525 -117.8398 -99.5134 -103.6767 13.4253 10.2910 -2.9052 -10.8298 7.4965 3.3333 13.4253 10.2910 -2.9052 143.3938 -36.1961 15.6997 -17.8653 -54.0217 -20.4345 1.5750 6.0025 14.4213 3.4853 -6767.9602 -1137.7050 -533.3031 322.6319 540.6431 -164.1127 -59.4082 159.1027 -66.7598 -1145.4049 -1064.4834 -293.8904 -27.1881 84.3990 -54.6797 0 -861.5158919 8.21E-9 3.203E-5 -8.0517018,5.5734934,2.4782084,9.9814116,7.6510702,-2.1599372 C01 [X(C11H21N1O5)] 0.3332646 -1.001144 -0.2435669 @ 0.000013397 0.000013823 -0.000067316 -0.000018062 -0.000023687 0.000011654 -0.000016147 -0.000072037 0.000077070 -0.000019515 -0.000008034 -0.000050827 -0.000043059 -0.000000951 -0.000047249 -0.000031566 -0.000044748 -0.000005628 -0.000032977 -0.000064069 0.000039644 -0.000067856 -0.000002733 0.000002502 0.000025254 0.000117543 -0.000093671 0.000133818 0.000037783 -0.000001216 0.000034901 0.000024890 0.000045055 -0.000003175 -0.000035309 -0.000008798 -0.000021407 -0.000011004 0.000007471 -0.000003955 -0.000013538 -0.000013310 0.000015101 -0.000031803 -0.000021015 -0.000039388 -0.000047129 0.000050829 0.000079843 -0.000014523 0.000067298 0.000001185 0.000017091 0.000000886 0.000016124 0.000011207 -0.000009832 -0.000012871 -0.000009319 0.000008831 -0.000027595 -0.000000557 0.000001077 0.000005428 0.000026337 0.000023959 0.000009176 0.000027072 -0.000010261 0.000020606 -0.000004494 -0.000007412 -0.000001702 0.000004602 -0.000009880 0.000007269 -0.000003023 -0.000009233 0.000001926 0.000002154 -0.000001186 -0.000000882 0.000011012 -0.000009022 -0.000005369 0.000004482 0.000010070 -0.000010594 0.000020461 -0.000001281 0.000009525 0.000029139 0.000023705 -0.000006481 0.000007351 0.000010719 -0.000001444 0.000010300 -0.000021129 0.000000557 0.000007056 0.000001418 0.000015663 0.000002860 -0.000013245 -0.000001439 0.000004248 0.000000270 -0.000015541 0.000007445 -0.000013749 -0.000008744 0.000000102 0.000032802 226.12139999999988 AuxInfo=1/0/N:13,14,16,15,17,12,9,7,8,10,11,6,5,4,3,1,2/E:(1,2)/rA:38OOOOONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s3s4s8;s1s2;s6s9;s11;s11;s6;s4;s5s15;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s6;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000238858 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:13,14,16,15,17,12,9,7,8,10,11,6,5,4,3,1,2/E:(1,2)/rA:38OOOOONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s3s4s8;s1s2;s6s9;s11;s11;s6;s4;s5s15;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s6;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22056.inp" -scrdir="/scratch/" chk=000238858-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 000238858 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000347 0.000079 0.104968 0.028046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.599564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.7840427443 212 492 212 67 67 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 0 226.12139999999988 AuxInfo=1/0/N:13,14,16,15,17,12,9,7,8,10,11,6,5,4,3,1,2/E:(1,2)/rA:38OOOOONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s3s4s8;s1s2;s6s9;s11;s11;s6;s4;s5s15;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s6;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354076 0.000000 3.323379 3.276977 0.000000 4.556145 3.627888 2.433951 0.000000 8.637170 9.498041 6.486300 6.965460 0.000000 4.914450 5.792309 2.896208 3.998533 3.782053 0.000000 1.471528 2.419336 2.429259 3.277605 7.545713 3.858378 0.000000 2.415335 1.466758 2.417913 2.400841 8.223228 4.617486 1.565782 0.000000 2.530671 3.458922 1.502063 3.145038 6.232143 2.457777 1.547929 2.487200 0.000000 3.475121 2.515190 1.468402 1.454432 7.413214 3.973353 2.473646 1.543935 2.403272 0.000000 1.487398 1.492140 3.515561 4.651067 9.570051 5.788128 2.406779 2.408692 3.348179 3.365708 0.000000 3.777395 4.726567 2.495889 3.339585 4.976700 1.473485 2.581195 3.481640 1.536417 3.256832 4.782250 0.000000 2.494135 2.492069 3.338619 5.023888 9.438251 5.731709 3.251384 3.265126 3.537295 3.580468 1.536551 5.073607 0.000000 2.438890 2.441137 5.037399 5.961985 10.978222 7.207630 3.619732 3.610909 4.759425 4.764670 1.525671 6.118482 2.568874 0.000000 6.203290 7.073179 4.249244 4.815898 2.495177 1.472385 5.061328 5.787044 3.814462 5.140091 7.161539 2.486661 7.191420 8.548578 0.000000 5.788283 4.840909 2.997807 1.468682 6.553493 4.164833 4.543792 3.755426 4.018654 2.441222 5.806796 4.012968 5.877822 7.185522 4.781158 0.000000 7.354342 8.218128 5.135551 5.930045 1.469671 2.474831 6.325903 7.017996 4.923438 6.181950 8.224519 3.826705 8.011103 9.652512 1.540479 5.600573 0.000000 2.071975 3.181055 3.313167 3.689807 7.528101 4.075667 1.102142 2.243682 2.210000 3.263408 3.229546 2.631880 4.263358 4.162362 5.048777 5.015282 6.444606 0.000000 3.176091 2.083417 3.294247 2.405643 8.563611 5.163022 2.255912 1.100053 3.289365 2.184260 3.236266 3.934624 4.278598 4.157633 6.147238 3.851557 7.478583 2.458369 0.000000 2.581688 3.957983 2.087844 4.166358 6.360635 2.688464 2.203620 3.311612 1.102693 3.256688 3.431662 2.174855 3.312660 4.774787 4.097664 4.908193 4.985597 2.874511 4.222595 0.000000 4.059787 2.621676 2.070768 2.121419 8.138059 4.801002 3.354496 2.232360 3.292810 1.106875 3.545063 4.268026 3.475384 4.867226 5.991652 2.665264 6.878462 4.239939 2.847292 3.955240 0.000000 4.174893 4.695779 2.789749 2.695699 5.205947 2.174448 2.769051 3.285787 2.176683 3.058527 5.072045 1.118158 5.551005 6.372032 2.779382 3.443023 4.235454 2.637738 3.444756 3.093823 4.125367 0.000000 3.838390 5.220908 3.443189 4.284653 5.148828 2.110190 2.847864 4.061030 2.158938 4.168659 5.085815 1.109110 5.516733 6.263822 2.778147 5.067044 4.134405 2.561359 4.440725 2.496792 5.206044 1.797991 0.000000 2.751286 2.741503 2.414413 4.362459 8.492556 4.851898 3.039818 3.057707 2.877476 2.929450 2.189653 4.375730 1.102893 3.520408 6.316641 5.048680 7.054653 4.127767 4.144563 2.674354 2.844530 4.887075 4.967128 0.000000 3.444758 2.764720 4.006612 5.442981 10.275246 6.612938 4.145002 3.805326 4.476045 4.012949 2.173545 6.002215 1.104103 2.817851 8.069093 6.198955 8.842006 5.158414 4.728100 4.337054 3.608599 6.386218 6.528499 1.794386 0.000000 2.764576 3.444672 4.025297 5.943577 9.667617 6.036466 3.786782 4.154036 3.966085 4.518589 2.173527 5.457209 1.104022 2.825547 7.493432 6.780534 8.230354 4.705693 5.168039 3.447567 4.503025 6.096429 5.744025 1.795312 1.793868 0.000000 2.718607 3.408251 5.552175 6.777003 11.216405 7.489260 4.119655 4.440468 5.115800 5.529548 2.167926 6.467929 2.826742 1.103274 8.839657 7.970442 9.877136 4.617003 5.068313 4.904619 5.674218 6.875010 6.487533 3.833541 3.178338 2.635034 0.000000 3.404630 2.714948 5.528894 6.331896 11.732279 7.950561 4.443840 4.108200 5.511595 5.114954 2.167545 6.923925 2.825605 1.103204 9.321370 7.470589 10.380844 5.070670 4.611237 5.558129 4.985149 7.122712 7.182222 3.827931 2.625333 3.189004 1.793901 0.000000 2.646157 2.650765 5.453293 6.024341 11.176384 7.455378 3.657422 3.640701 5.025195 5.016132 2.163008 6.220519 3.510766 1.101419 8.701658 7.361687 9.923154 3.928507 3.915306 5.194196 5.256004 6.340745 6.270012 4.338363 3.817061 3.822898 1.795663 1.795561 0.000000 5.089522 5.617476 2.437498 3.624140 4.082104 1.030044 4.042198 4.508150 2.577260 3.557750 5.717570 2.070106 5.479256 7.207817 2.100155 3.531924 2.711052 4.477370 5.121393 2.844981 4.216213 2.573325 2.964937 4.491789 6.244567 5.877859 7.556162 7.833844 7.551602 0.000000 6.598988 7.174448 4.478869 4.451939 2.712543 2.176112 5.304062 5.794375 4.218280 5.087129 7.485296 2.840964 7.627855 8.875514 1.124282 4.297290 2.183601 5.223317 5.980946 4.741212 5.938746 2.674054 3.265171 6.751011 8.440935 8.064983 9.286641 9.603130 8.948926 2.547677 0.000000 6.281566 7.427327 4.886948 5.462213 2.745027 2.108149 5.213404 6.146058 4.131068 5.752232 7.411073 2.701673 7.575977 8.698851 1.106436 5.638180 2.164789 5.001970 6.450546 4.341891 6.693595 3.040911 2.531179 6.803238 8.530723 7.788198 8.915561 9.560273 8.767278 2.993030 1.787753 0.000000 6.178699 4.898463 3.393135 2.132588 7.421237 5.021045 5.096660 4.089756 4.650345 2.706573 5.930563 4.910588 5.851754 7.261821 5.740065 1.109314 6.426890 5.708509 4.243538 5.450974 2.453981 4.442756 5.985138 5.049479 5.977888 6.813148 8.087210 7.386425 7.524247 4.266814 5.320241 6.641768 0.000000 6.572682 5.626722 3.974524 2.063211 6.573761 4.672473 5.238414 4.460817 4.798346 3.351145 6.678911 4.517077 6.886136 8.002724 4.991642 1.100614 5.832637 5.524239 4.317015 5.750917 3.649597 3.746436 5.492255 6.094793 7.218179 7.794798 8.823140 8.306478 8.065549 4.160175 4.280389 5.803173 1.806918 0.000000 5.846937 5.269977 2.726824 2.133503 5.637129 3.386001 4.620526 4.158121 3.736199 2.755655 5.997720 3.590512 5.884294 7.464502 3.980506 1.106579 4.625170 5.131378 4.459826 4.483152 3.058334 3.242552 4.679821 4.931119 6.303065 6.668931 8.133062 7.824218 7.732002 2.626461 3.611729 4.939452 1.805435 1.808704 0.000000 7.345924 8.452812 5.408304 6.574998 2.053915 2.760633 6.494544 7.356475 5.057109 6.614010 8.263638 4.108210 7.958400 9.646701 2.180129 6.361243 1.100515 6.643026 7.922379 4.880625 7.297534 4.749696 4.249612 7.040172 8.831431 8.030075 9.749391 10.408562 9.975021 3.094266 3.098118 2.473396 7.139743 6.715613 5.366610 0.000000 7.501926 8.107969 4.889401 5.683408 2.137628 2.705797 6.468959 6.962365 5.006865 5.922222 8.191938 4.129739 7.836841 9.674233 2.188962 5.125075 1.113529 6.746344 7.469627 5.094167 6.470652 4.487082 4.680622 6.809988 8.566893 8.122881 9.952562 10.306437 10.023759 2.500620 2.582906 3.092018 5.823959 5.411774 4.070337 1.795123 0.000000 8.850679 9.514366 6.563973 6.694434 0.990993 4.023078 7.649201 8.179189 6.410991 7.324647 9.738031 5.101165 9.682557 11.159489 2.670236 6.190535 2.021128 7.598152 8.414161 6.698328 8.043353 5.117837 5.367148 8.726579 10.479078 10.014785 11.487611 11.882236 11.305888 4.242401 2.457502 3.030385 7.076646 6.059848 5.349338 2.884347 2.432221 0.000000 C11H21NO5 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 0 226.12139999999988 AuxInfo=1/0/N:13,14,16,15,17,12,9,7,8,10,11,6,5,4,3,1,2/E:(1,2)/rA:38OOOOONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s3s4s8;s1s2;s6s9;s11;s11;s6;s4;s5s15;s7;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s6;s15;s15;s16;s16;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8912871 0.2104579 0.1868866 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= 10440 NPrTT= 52423 LenC2= 9272 LenP2D= 29838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.03D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -861.213406416380 -861.286732115217 -0.073325698837 -861.498095857107 -0.211363741891 -861.511176732596 -0.013080875488 -861.515673763758 -0.004497031162 -861.515858927051 -0.000185163293 -861.515868813455 -0.000009886404 -861.515871505853 -0.000002692398 -861.515952690729 -0.000081184876 -861.515953008817 -0.000000318088 -861.515952993412 0.000000015405 -861.515953101598 -0.000000108186 -861.515953105080 -0.000000003482 -861.515953105142 -0.000000000062 -861.515953105201 -0.000000000060 -861.515953105 15 8.575287156338e+02 -4.717235097778e+03 1.647406386295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737150. 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= 22578 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= 9.72D-15 1.00D-09 XBig12= 1.29D+02 1.72D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 2.24D+01 6.38D-01. 114 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 6.67D-02 3.19D-02. 114 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 1.43D-05 2.62D-04. 63 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 9.01D-10 3.76D-06. 3 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 7.60D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 522 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.121 9.680 131.240 -6.391 -1.352 116.839 227.738 6.473 215.571 -12.051 -3.677 199.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2589.100S 2018-01-11T01:44:58.000+01:00 -18.78162 -18.78144 -18.77560 -18.77404 -18.75860 -13.98445 -10.00818 -10.00319 -9.96903 -9.96771 -9.95838 -9.94801 -9.94164 -9.92754 -9.92371 -9.88772 -9.88531 -0.99512 -0.97372 -0.92539 -0.92453 -0.90418 -0.82781 -0.74306 -0.70596 -0.67986 -0.65985 -0.63111 -0.62448 -0.58942 -0.56131 -0.55285 -0.53427 -0.52781 -0.47609 -0.46402 -0.45518 -0.44041 -0.43710 -0.43308 -0.41755 -0.41312 -0.40463 -0.39227 -0.38992 -0.38676 -0.37473 -0.36749 -0.36333 -0.34875 -0.34449 -0.34109 -0.33767 -0.33088 -0.32085 -0.31811 -0.30849 -0.29774 -0.28628 -0.28092 -0.27290 -0.24230 -0.22903 -0.22720 -0.21882 -0.21154 -0.17379 0.01583 0.03313 0.04409 0.05012 0.05999 0.06409 0.08837 0.09229 0.09596 0.10441 0.10759 0.10916 0.12096 0.12288 0.12646 0.12893 0.13407 0.13718 0.14286 0.14779 0.15533 0.16273 0.16636 0.17060 0.17210 0.17776 0.18443 0.19181 0.19447 0.19714 0.20065 0.20791 0.21419 0.21824 0.22290 0.22669 0.23349 0.24507 0.24909 0.26104 0.26639 0.27476 0.28077 0.29293 0.29399 0.31220 0.31473 0.32306 0.33182 0.33750 0.33984 0.34534 0.36136 0.36622 0.37295 0.37362 0.38631 0.39544 0.40259 0.40946 0.41632 0.43038 0.43906 0.44086 0.45555 0.47192 0.48094 0.50880 0.54188 0.56343 0.57984 0.61274 0.61966 0.64950 0.67388 0.70054 0.73312 0.74985 0.78024 0.80160 0.82085 0.82172 0.82792 0.84128 0.85222 0.86613 0.88342 0.89572 0.92101 0.92734 0.93773 0.94711 0.96598 0.96872 0.98422 0.99111 1.00660 1.01558 1.03266 1.04241 1.04752 1.07437 1.08081 1.09237 1.09336 1.10392 1.11436 1.12085 1.12820 1.13878 1.15099 1.15619 1.17698 1.19389 1.19822 1.23134 1.23869 1.27269 1.29024 1.34631 1.37854 1.46983 1.54640 1.63199 1.67029 1.75707 1.81316 1.86306 22.40347 22.46304 22.48500 22.51861 22.54395 22.57264 22.60435 22.63192 22.63599 22.64439 22.66084 31.51293 41.47399 41.50991 41.53362 41.56510 41.58267 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 H H H H H H H H H H H H H H H H H H H H H -0.278734 -0.278739 -0.270113 -0.278950 -0.438859 -0.287568 -0.164802 -0.174377 -0.081110 -0.034335 0.338032 -0.398874 -0.688636 -0.696751 -0.370019 -0.500217 -0.320801 0.243659 0.273108 0.271711 0.246609 0.212950 0.218963 0.269487 0.217486 0.219915 0.219885 0.219246 0.241634 0.264607 0.164615 0.230518 0.211964 0.235123 0.218697 0.239847 0.174248 0.330583 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N C C C C C C C C C C C -0.278734 -0.278739 -0.270113 -0.278950 -0.108276 -0.022962 0.078857 0.098731 0.190602 0.212274 0.338032 0.033038 0.018252 -0.015986 0.025115 0.165566 0.093293 0.00000 -2.77216323e-01 1.04690008e+00 -1.11247319e-02 1.74120726e+02 9.68007423e+00 1.31240244e+02 -6.39145197e+00 -1.35157424e+00 1.16839386e+02 -0.0005 0.0008 0.0010 5.5464 6.4062 12.9943 26.3760 34.9292 63.0770 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 26.0103 34.8189 63.0320 69.0675 78.5810 96.5426 101.7348 126.7629 158.4868 162.2845 177.4968 189.5116 192.3248 213.1015 236.1746 250.3884 295.0152 316.6113 331.6105 344.7588 358.6136 385.7812 394.4339 453.8844 487.1657 511.9300 560.9949 625.9863 635.2840 704.5472 713.8760 735.2957 738.1546 784.6080 811.4542 817.2561 867.9801 894.3602 913.7396 922.9473 946.9074 961.3640 979.5181 987.4971 994.7059 1006.8976 1026.9942 1037.6026 1048.9337 1053.0896 1066.2134 1092.4930 1110.1073 1113.4573 1139.3781 1147.7306 1159.3449 1172.9906 1202.0857 1213.7263 1223.0937 1233.2644 1255.1388 1261.8568 1264.7083 1274.5814 1293.1599 1301.2335 1312.1625 1332.5026 1333.8330 1345.7306 1370.9907 1381.4123 1394.7898 1398.0329 1429.4590 1452.4582 1455.3731 1457.0901 1461.5720 1470.0060 1472.2306 1474.8002 1477.0626 1484.8908 1491.1657 2811.8106 2880.4999 2938.3060 2953.3939 2992.1395 2994.9024 3007.0085 3020.9037 3025.4634 3041.6567 3062.1396 3070.9319 3090.3718 3093.8930 3101.2119 3103.1110 3109.1015 3115.6168 3120.9260 3433.7481 3555.8676 5.2251 3.9854 4.1832 2.3235 2.1983 2.7128 3.6322 1.5186 2.2306 1.1972 2.6313 3.3455 3.6767 3.2844 2.4111 1.1996 3.5152 1.2804 3.3553 4.2027 3.0754 3.6665 2.6977 4.6575 4.2583 4.0877 3.8604 4.4170 5.0202 1.4738 4.8560 6.6700 3.6487 2.9860 4.5371 1.1908 2.5482 5.3259 3.6378 1.8524 2.4636 3.8918 3.4276 1.3214 2.2267 4.0841 2.4957 4.8132 3.8163 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