Gaussian 09 GINC-KIMIK2026 CBGUSER 000212592 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,15,8,6,7,4,5,9,10,12,11,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:11.3,14.1/rA:38OO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;;s1s2s11;s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23620.inp" -scrdir="/scratch/" chk=000212592.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 000212592 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 13 13 13 14 14 14 15 15 15 10 12 12 4 5 9 6 16 17 7 18 19 8 20 21 8 22 23 24 25 10 26 27 28 29 12 13 14 15 30 31 32 33 34 35 36 37 38 1.4593 1.3772 1.2084 1.5014 1.5006 1.4974 1.5374 1.1115 1.1117 1.5382 1.1117 1.111 1.5337 1.1048 1.1085 1.5337 1.1087 1.1047 1.1055 1.1062 1.5349 1.1127 1.1108 1.1048 1.1023 1.5432 1.5332 1.5324 1.5333 1.099 1.0957 1.0956 1.0974 1.0948 1.0979 1.096 1.0956 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 3 10 10 26 1 1 1 9 9 28 12 12 12 13 13 14 1 1 2 11 11 11 30 30 31 11 11 11 33 33 34 11 11 11 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 5 9 9 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 14 15 14 15 15 2 11 11 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.2542 111.092 110.6677 110.9683 109.7586 112.6873 107.8532 109.9536 109.6757 106.8212 109.6937 107.7745 112.7345 109.3929 109.8886 107.2638 111.0302 109.6508 109.3505 110.5904 109.6096 106.4984 111.1565 109.2582 109.6482 109.5512 110.5853 106.524 109.8862 110.1859 110.1645 110.1724 110.1939 106.1797 106.7058 114.0418 111.0085 109.8291 109.0479 106.1589 108.9513 101.7691 109.1406 112.7614 112.7936 110.7961 108.1065 107.9045 107.8261 110.8315 111.1851 110.8411 121.3012 109.704 128.9946 111.1692 111.117 111.9283 107.5186 107.5292 107.362 111.7117 111.2571 111.6347 107.78 106.4485 107.7661 111.9116 111.1501 111.2169 107.3442 107.4752 107.5225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 13 13 14 14 15 15 12 12 12 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 10 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 28 29 2 11 6 16 17 6 16 17 7 18 19 7 18 19 10 26 27 10 26 27 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 28 29 1 28 29 1 28 29 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 77.7185 -162.9807 -45.8384 -1.1064 178.7399 60.0107 -62.8899 179.4535 -176.2491 60.8503 -56.8063 -59.8648 -178.8835 62.9376 176.5666 57.548 -60.6309 90.0223 -31.4236 -151.2753 -146.1664 92.3877 -27.464 -57.5249 179.9704 63.5466 66.9756 -55.5291 -171.9529 -175.8451 61.6502 -54.7737 57.3731 -63.6454 179.9543 175.3902 54.3717 -62.0286 -67.0983 171.8832 55.4829 55.1782 176.7588 -66.4153 177.1369 -61.2824 55.5434 -65.7407 55.8399 172.6658 -55.1449 -176.7336 66.431 65.7013 -55.8874 -172.7228 -177.1833 61.2279 -55.6074 170.8754 58.6691 -67.7693 -65.0419 -177.2482 56.3134 50.9013 -61.305 172.2566 58.7918 -121.3771 178.7144 -1.4546 -61.5083 118.3228 -58.1967 -177.9059 62.0733 -176.2623 64.0284 -55.9923 59.9772 -59.732 -179.7528 -60.1169 179.3805 58.9483 58.0715 -62.4311 177.1367 -177.9711 61.5263 -58.9059 -61.6441 178.3464 58.5785 -179.9872 60.0033 -59.7646 56.2578 -63.7516 176.4804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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= 9316 NPrTT= 46137 LenC2= 8269 LenP2D= 26688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.36D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00270 0.00326 0.00330 0.00338 0.00406 0.00488 0.00536 0.00747 0.00825 0.01384 0.02055 0.02130 0.02838 0.03943 0.04183 0.04259 0.04412 0.04563 0.04621 0.04879 0.04978 0.05034 0.05290 0.05429 0.05463 0.05489 0.05495 0.05507 0.05570 0.05626 0.05683 0.05690 0.05784 0.05829 0.06137 0.06597 0.07900 0.07931 0.07950 0.08396 0.08763 0.08874 0.09004 0.09115 0.11657 0.11883 0.11957 0.12364 0.13366 0.14923 0.15048 0.15130 0.15148 0.15940 0.15992 0.16000 0.16000 0.16000 0.16006 0.16010 0.16042 0.16104 0.18022 0.20721 0.21462 0.22874 0.23894 0.25257 0.27159 0.27430 0.27934 0.28203 0.28654 0.28756 0.28961 0.29150 0.29208 0.29868 0.30581 0.31625 0.32186 0.32342 0.32425 0.32435 0.32473 0.32533 0.32739 0.32769 0.32953 0.33030 0.33107 0.33170 0.33190 0.33337 0.33533 0.33818 0.33907 0.33968 0.34081 0.34139 0.34169 0.34248 0.34328 0.34423 0.40003 0.51004 0.88314 RFO step: Lambda=-1.62876535D-07. 1 2 3 0.00197015 0.00000192 0.00000000 0.00000100 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.81963 2.64768 2.36921 2.81065 2.80720 2.79802 2.91342 2.12127 2.08764 2.91547 2.09026 2.12184 2.92162 2.09195 2.09227 2.92162 2.09258 2.09222 2.09087 2.09756 2.91114 2.10902 2.08902 2.07894 2.08520 2.90940 2.94156 2.92294 2.94267 2.08396 2.08931 2.08929 2.08601 2.08877 2.08555 2.08889 2.08919 2.08411 2.03550 1.94538 1.96552 1.97983 1.93678 1.92956 1.90175 1.90494 1.92449 1.86506 1.93501 1.89147 1.94162 1.92032 1.90063 1.87384 1.93048 1.90872 1.89921 1.93151 1.91314 1.87979 1.93389 1.89602 1.90915 1.91091 1.93265 1.88008 1.92239 1.93003 1.90713 1.92832 1.90799 1.86699 1.92033 1.96342 1.90325 1.90577 1.89516 1.87425 1.92131 1.82941 1.90091 1.93693 1.94326 1.92847 1.90187 1.90080 1.89877 1.92509 1.91223 1.92469 2.13732 1.93931 2.20650 1.93735 1.90851 1.94061 1.89797 1.89334 1.88483 1.94074 1.91311 1.94056 1.89534 1.87636 1.89646 1.93976 1.90872 1.93778 1.88544 1.89304 1.89788 1.52894 -2.67020 -0.60620 0.02761 -3.12423 1.03435 -1.08191 -3.12663 -3.00068 1.16624 -0.87847 -1.03066 -3.13989 1.08714 3.01199 0.90276 -1.15340 1.46852 -0.66049 -2.73782 -2.58454 1.56964 -0.50770 -0.98786 -3.11941 1.11468 1.14281 -0.98873 -3.03783 -3.09670 1.05494 -0.99416 0.98433 -1.11552 3.11981 3.07642 0.97657 -1.07129 -1.15741 3.02593 0.97807 0.94163 3.07804 -1.15457 3.05976 -1.08702 0.96355 -1.15258 0.98383 3.03440 -0.94099 -3.07840 1.15470 1.14997 -0.98744 -3.03753 -3.06271 1.08306 -0.96703 -3.11540 1.15050 -1.00548 -0.95253 -2.96981 1.15739 1.08599 -0.93129 -3.08727 1.02762 -2.12471 3.12839 -0.02395 -1.05636 2.07449 -1.05009 3.13909 1.05936 -3.13583 1.05335 -1.02638 1.02551 -1.06850 3.13495 -1.05376 3.13356 1.03643 1.03263 -1.06323 3.12281 -3.13612 1.05121 -1.04593 -1.05809 -3.13820 1.05069 -3.13560 1.06747 -1.02682 1.02549 -1.05462 3.13427 0.00002 0.00009 -0.00001 -0.00002 0.00001 -0.00007 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00003 0.00018 0.00000 -0.00001 -0.00005 0.00000 0.00003 0.00003 0.00002 0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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0.00012 0.00040 0.00039 0.00042 0.00026 0.00024 0.00027 0.00047 0.00045 0.00048 0.00009 0.00008 0.00016 0.00000 -0.00001 0.00007 -0.00011 -0.00012 -0.00004 0.00005 0.00015 -0.00011 -0.00009 -0.00006 -0.00031 -0.00005 0.00006 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00005 0.00000 0.00007 -0.00003 0.00013 0.00000 0.00001 0.00010 0.00069 -0.00004 -0.00001 -0.00025 0.00004 0.00009 0.00010 0.00007 0.00011 0.00008 0.00010 0.00008 0.00007 0.00013 0.00018 0.00026 0.00042 0.00006 -0.00009 -0.00007 0.00007 0.00000 0.00004 0.00000 0.00008 -0.00005 -0.00017 0.00006 0.00008 -0.00001 -0.00002 -0.00006 0.00003 0.00009 -0.00002 0.00013 -0.00012 -0.00008 0.00007 0.00004 -0.00004 0.00001 0.00007 -0.00008 0.00005 -0.00004 -0.00001 0.00009 0.00002 0.00021 -0.00042 0.00025 -0.00014 0.00017 0.00030 0.00000 0.00022 -0.00046 -0.00019 0.00001 -0.00020 0.00013 -0.00004 0.00014 -0.00003 0.00017 -0.00006 -0.00010 0.00009 0.00008 -0.00001 -0.00012 0.00000 -0.00005 0.00003 0.00009 0.00001 -0.00004 -0.00001 -0.00008 0.00003 -0.00003 0.00012 0.00001 -0.00005 -0.00009 0.00018 0.00070 0.00063 -0.00103 -0.00044 -0.00016 -0.00022 -0.00017 0.00080 0.00074 0.00079 0.00033 0.00049 0.00037 -0.00055 -0.00039 -0.00051 -0.00023 0.00024 0.00026 0.00062 0.00109 0.00111 0.00007 0.00006 0.00014 0.00004 0.00003 0.00011 0.00013 0.00011 0.00019 -0.00029 -0.00037 -0.00021 -0.00030 -0.00038 -0.00022 -0.00027 -0.00035 -0.00019 -0.00003 0.00009 0.00007 -0.00005 0.00007 0.00005 0.00000 0.00011 0.00009 0.00008 -0.00004 -0.00003 0.00005 -0.00007 -0.00006 0.00007 -0.00006 -0.00005 0.00051 -0.00010 0.00032 0.00030 -0.00030 0.00012 0.00004 -0.00056 -0.00014 0.00260 0.00323 0.00243 0.00306 0.00235 0.00297 0.00011 0.00015 0.00016 0.00038 0.00042 0.00043 0.00036 0.00040 0.00041 0.00042 0.00040 0.00044 0.00029 0.00026 0.00030 0.00041 0.00039 0.00043 -0.00003 -0.00004 0.00001 -0.00020 -0.00022 -0.00016 -0.00021 -0.00023 -0.00018 2.81969 2.64784 2.36910 2.81056 2.80714 2.79771 2.91337 2.12133 2.08766 2.91549 2.09024 2.12185 2.92163 2.09197 2.09228 2.92158 2.09258 2.09227 2.09087 2.09762 2.91110 2.10915 2.08902 2.07895 2.08530 2.91009 2.94152 2.92294 2.94242 2.08400 2.08940 2.08938 2.08608 2.08888 2.08563 2.08899 2.08927 2.08418 2.03563 1.94556 1.96578 1.98025 1.93683 1.92947 1.90168 1.90501 1.92449 1.86509 1.93501 1.89155 1.94157 1.92015 1.90069 1.87392 1.93047 1.90870 1.89916 1.93154 1.91323 1.87976 1.93402 1.89590 1.90907 1.91098 1.93268 1.88003 1.92240 1.93009 1.90705 1.92837 1.90796 1.86698 1.92041 1.96344 1.90346 1.90535 1.89542 1.87411 1.92147 1.82971 1.90091 1.93715 1.94281 1.92828 1.90188 1.90059 1.89890 1.92505 1.91237 1.92466 2.13749 1.93925 2.20640 1.93744 1.90859 1.94059 1.89786 1.89334 1.88478 1.94077 1.91320 1.94057 1.89530 1.87635 1.89638 1.93979 1.90869 1.93789 1.88545 1.89299 1.89779 1.52912 -2.66950 -0.60557 0.02658 -3.12467 1.03419 -1.08213 -3.12679 -2.99988 1.16698 -0.87768 -1.03033 -3.13940 1.08750 3.01145 0.90237 -1.15391 1.46829 -0.66025 -2.73756 -2.58392 1.57073 -0.50659 -0.98779 -3.11935 1.11482 1.14285 -0.98870 -3.03772 -3.09657 1.05506 -0.99396 0.98404 -1.11589 3.11960 3.07611 0.97618 -1.07151 -1.15767 3.02558 0.97789 0.94161 3.07813 -1.15451 3.05972 -1.08695 0.96360 -1.15258 0.98394 3.03449 -0.94090 -3.07844 1.15466 1.15003 -0.98751 -3.03759 -3.06264 1.08301 -0.96708 -3.11490 1.15040 -1.00516 -0.95222 -2.97011 1.15751 1.08604 -0.93185 -3.08741 1.03022 -2.12149 3.13082 -0.02089 -1.05401 2.07746 -1.04997 3.13924 1.05952 -3.13544 1.05377 -1.02595 1.02587 -1.06810 3.13536 -1.05333 3.13397 1.03687 1.03292 -1.06297 3.12312 -3.13570 1.05160 -1.04550 -1.05812 -3.13825 1.05070 -3.13580 1.06726 -1.02698 1.02528 -1.05485 3.13410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000019 0.007277 0.001970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.804717e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 13 13 13 14 14 14 15 15 15 10 12 12 4 5 9 6 16 17 7 18 19 8 20 21 8 22 23 24 25 10 26 27 28 29 12 13 14 15 30 31 32 33 34 35 36 37 38 1.4921 1.4011 1.2537 1.4873 1.4855 1.4806 1.5417 1.1225 1.1047 1.5428 1.1061 1.1228 1.5461 1.107 1.1072 1.5461 1.1073 1.1072 1.1064 1.11 1.5405 1.116 1.1055 1.1001 1.1034 1.5396 1.5566 1.5468 1.5572 1.1028 1.1056 1.1056 1.1039 1.1053 1.1036 1.1054 1.1056 1.1029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 10 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 3 10 10 26 1 1 1 9 9 28 12 12 12 13 13 14 1 1 2 11 11 11 30 30 31 11 11 11 33 33 34 11 11 11 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 5 9 9 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 14 15 14 15 15 2 11 11 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.6258 111.462 112.6162 113.4359 110.9691 110.5557 108.9624 109.145 110.265 106.8599 110.8681 108.3734 111.2465 110.0261 108.8981 107.3631 110.6085 109.3618 108.817 110.6674 109.6149 107.7039 110.8037 108.6339 109.386 109.4871 110.7324 107.7204 110.1447 110.5824 109.2704 110.4847 109.32 106.9707 110.0265 112.4959 109.0484 109.1927 108.5849 107.3867 110.0828 104.8172 108.914 110.9776 111.3408 110.4932 108.9689 108.9075 108.7916 110.2997 109.5626 110.2767 122.4597 111.1142 126.4232 111.0023 109.3493 111.1885 108.7458 108.4804 107.9928 111.1963 109.6131 111.1857 108.5951 107.5073 108.6589 111.14 109.3616 111.0266 108.0279 108.4634 108.7406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 13 13 14 14 15 15 12 12 12 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 10 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 28 29 2 11 6 16 17 6 16 17 7 18 19 7 18 19 10 26 27 10 26 27 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 28 29 1 28 29 1 28 29 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 87.6021 -152.9911 -34.7326 1.582 -179.0051 59.2638 -61.9892 -179.1425 -171.9264 66.8207 -50.3327 -59.0523 -179.9026 62.2883 172.5744 51.7241 -66.085 84.1401 -37.8431 -156.8656 -148.0831 89.9337 -29.0888 -56.6002 -178.7287 63.8666 65.4785 -56.6501 -174.0548 -177.4277 60.4437 -56.961 56.398 -63.9146 178.7519 176.2656 55.9531 -61.3804 -66.3146 173.3729 56.0394 53.9517 176.3587 -66.1522 175.3115 -62.2814 55.2076 -66.0378 56.3693 173.8584 -53.9145 -176.3792 66.1593 65.8885 -56.5761 -174.0376 -175.4805 62.0548 -55.4067 -178.4995 65.9186 -57.6099 -54.5758 -170.1578 66.3138 62.2229 -53.359 -176.8875 58.8785 -121.7371 179.2436 -1.372 -60.525 118.8594 -60.1656 179.8568 60.6967 -179.6696 60.3528 -58.8074 58.7573 -61.2203 179.6196 -60.3759 179.5399 59.3829 59.1653 -60.9188 178.9241 -179.6862 60.2296 -59.9275 -60.6243 -179.8058 60.1999 -179.6567 61.1618 -58.8325 58.7564 -60.4251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:13,14,15,8,6,7,4,5,9,10,12,11,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:11.3,14.1/rA:38OO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;;s1s2s11;s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255224 0.000000 3.717642 4.334082 0.000000 4.502656 4.431718 1.501392 0.000000 4.788400 5.501034 1.500646 2.475423 0.000000 5.854075 5.920174 2.485659 1.537422 2.930567 0.000000 6.080655 6.769562 2.484741 2.927943 1.538245 2.510928 0.000000 6.634193 6.880095 2.934234 2.531484 2.534022 1.533740 1.533671 0.000000 2.437310 3.119810 1.497392 2.466441 2.470293 3.821340 3.823958 4.343060 0.000000 1.459289 2.707716 2.433030 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0.000000 2.594225 3.912609 6.322861 7.028501 7.379167 8.342077 8.650675 9.231209 5.038434 3.922542 2.207609 2.773010 2.787366 3.513795 1.102861 7.408634 6.488288 7.122049 7.760631 8.970612 8.226060 8.551944 9.460287 10.165685 9.606641 5.197530 5.036776 4.016110 4.343072 2.574819 3.134752 3.808776 4.375757 3.797813 3.817585 1.791751 1.794996 0.000000 1.6129308 0.2097139 0.2009774 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= 192 192 192 193 193 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 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= 9316 NPrTT= 46137 LenC2= 8256 LenP2D= 26596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.40D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -674.979865349736 -675.119193653130 -0.139328303394 -675.265373971987 -0.146180318857 -674.334772887075 0.930601084912 -675.259437313658 -0.924664426582 -675.368164369924 -0.108727056266 -675.368969314802 -0.000804944878 -675.369132354223 -0.000163039421 -675.369159514680 -0.000027160457 -675.369233292610 -0.000073777930 -675.369233129248 0.000000163361 -675.369233577275 -0.000000448026 -675.369233636418 -0.000000059144 -675.369233669560 -0.000000033142 -675.369233670374 -0.000000000814 -675.369233670376 -0.000000000002 -675.369233670378 -0.000000000003 -675.369233670 17 6.724047170005e+02 -3.682404619331e+03 1.280222291210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88202458e-01 4.78182245e-01 1.22885320e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011446569 0.017613287 -0.007867081 -0.016189894 -0.064989982 0.021496622 0.002408112 -0.001335734 0.020174160 0.001960454 0.003592659 -0.013170183 0.000101026 0.004328129 -0.012363746 0.000272993 -0.005922976 -0.003692470 -0.002293946 0.006280571 0.001110364 -0.005925968 -0.001199667 -0.001003938 -0.006307374 0.001016361 -0.009130146 -0.000848841 0.006192574 -0.001473991 -0.005293814 -0.010358440 0.003618550 0.023607867 0.050063690 -0.014025382 -0.002258595 0.009734184 0.000104391 0.001978391 -0.005357286 0.002526814 0.000539455 0.005423341 -0.008341477 0.000186361 0.001055346 0.005501407 -0.001953372 0.001535073 0.002628234 -0.000008088 -0.003241596 0.000475148 0.000726794 -0.003448004 0.004527554 0.000133049 -0.002062954 0.001021048 0.001185017 0.001097886 0.001022140 0.001804474 -0.001008813 0.000396291 -0.000706908 0.001113999 0.002027665 -0.001051621 -0.000048329 -0.000540370 0.001416759 -0.000502795 0.002324319 -0.002770438 -0.001586109 -0.001048806 -0.003104113 -0.000995504 -0.004440628 -0.007028440 -0.004090832 0.003163373 -0.002777783 -0.001760351 0.000278442 -0.001627690 0.001425087 -0.002018024 0.007168763 0.000915617 0.000155675 -0.002412323 -0.002546204 0.005911338 -0.002633601 0.000066058 0.004222467 0.006031963 0.004171759 0.000012440 -0.000242767 -0.003248890 -0.003238005 0.000262443 -0.006163481 -0.002295631 0.006430440 0.002126073 0.002695331 -0.002225353 0.002116253 -0.000743894 0.064989982 0.009702426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -675.378687743951 -675.378714003688 -0.000026259737 -675.378713254647 0.000000749041 -675.378714206866 -0.000000952219 -675.378714246136 -0.000000039270 -675.378714252991 -0.000000006855 -675.378714253802 -0.000000000811 -675.378714253826 -0.000000000024 -675.378714253838 -0.000000000013 -675.378714254 9 6.719095486707e+02 -3.664790006350e+03 1.271707597579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 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 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 -18.798239 -18.754396 -13.986706 -10.018596 -9.945484 -9.928448 -9.919955 -9.915060 -9.911608 -9.888295 -9.887914 -9.886746 -9.886581 -9.886336 -9.879766 -0.999493 -0.922224 -0.838741 -0.746224 -0.720201 -0.676256 -0.671842 -0.618802 -0.615178 -0.598973 -0.558035 -0.551691 -0.529648 -0.487897 -0.479586 -0.440545 -0.436101 -0.415501 -0.408184 -0.405970 -0.396327 -0.391903 -0.380235 -0.376935 -0.366748 -0.362903 -0.352294 -0.342471 -0.340715 -0.337207 -0.327411 -0.321132 -0.317053 -0.303899 -0.298603 -0.295518 -0.288833 -0.282072 -0.278220 -0.271658 -0.267719 -0.248121 -0.219209 -0.162659 -0.040874 0.044970 0.079614 0.094956 0.098843 0.101033 0.104845 0.109080 0.116992 0.122346 0.123505 0.129179 0.130476 0.131911 0.139468 0.148759 0.149736 0.161219 0.164543 0.167383 0.170828 0.175723 0.177721 0.180874 0.188722 0.193718 0.199854 0.204767 0.205354 0.210853 0.215081 0.218892 0.220695 0.223753 0.234793 0.242042 0.243104 0.251327 0.263271 0.278628 0.286003 0.288998 0.291343 0.295778 0.300362 0.317097 0.320400 0.324761 0.333944 0.345524 0.348332 0.355360 0.365338 0.370637 0.381679 0.384577 0.400410 0.405222 0.412905 0.416901 0.423999 0.439579 0.443294 0.467512 0.479141 0.485393 0.490447 0.496993 0.507269 0.530081 0.536425 0.548936 0.565431 0.609858 0.656066 0.700781 0.718459 0.746429 0.752413 0.787010 0.837618 0.840739 0.860095 0.874183 0.875588 0.899168 0.911112 0.936273 0.946600 0.954395 0.961648 0.974070 0.997648 1.006407 1.015483 1.024281 1.053189 1.083036 1.088042 1.107597 1.112169 1.121868 1.134688 1.140708 1.143574 1.150286 1.161124 1.167859 1.193165 1.197769 1.224198 1.231425 1.249765 1.276230 1.303206 1.338776 1.384549 1.401030 1.459382 1.554427 1.702559 1.772805 22.413935 22.478043 22.530496 22.575743 22.586761 22.599860 22.629081 22.639152 22.643691 22.673150 22.675842 22.685615 31.549132 41.523482 41.560800 29.115644 29.116896 22.049336 15.956463 15.958165 15.959449 15.957568 15.958637 15.958301 15.958714 15.957626 15.956646 15.957735 15.956664 15.956519 2.480045 2.812749 1.704704 1.409545 1.400116 1.474392 1.577862 1.338834 1.371503 1.617590 1.410810 1.552251 1.442147 1.213774 1.605467 1.174164 1.184945 1.240994 1.484568 1.417939 1.140532 1.183668 1.153001 1.369230 1.144022 1.284692 1.313781 1.151529 1.192765 1.183691 1.318027 1.381546 1.095066 1.388698 1.195601 1.405120 1.327779 1.585395 1.303621 1.466512 1.373121 2.240057 2.392715 1.675842 2.301792 1.961737 1.230862 1.079074 1.295510 1.129710 1.194545 1.193544 1.168477 1.109973 1.142806 1.101553 1.269873 1.293877 1.259472 1.594213 1.076958 1.062459 1.268835 1.134057 1.178050 0.954584 1.307619 1.357893 1.381308 1.404140 1.362006 1.208791 1.328155 1.245115 1.289414 1.259977 1.452572 1.404604 1.530491 1.480333 1.472857 1.979905 1.456511 1.492340 1.821913 1.233132 1.372984 1.549499 1.320478 1.438325 1.537185 1.435177 1.615891 1.841187 1.441707 1.559575 2.103523 1.652139 1.933626 1.036833 2.350259 2.057268 1.898612 2.813287 1.494976 2.546729 2.161800 2.147702 2.192227 2.337656 2.331229 2.131996 2.226380 2.791965 2.210311 2.082013 2.004516 2.020368 2.208824 1.769338 2.371301 2.348320 2.508575 2.480346 2.715766 2.865376 2.727115 2.771659 2.614209 2.917174 2.933354 2.757810 2.986332 3.149795 2.960533 3.060424 2.970606 2.953061 2.998613 2.850529 2.690444 2.589655 2.633705 2.603950 2.748047 2.640882 2.655427 2.625485 2.618181 2.639372 2.656285 2.725822 2.716961 2.720298 2.831354 2.776113 2.724845 2.636978 2.874170 3.155831 2.990645 2.952448 2.888415 4.136575 5.054289 5.191049 57.403590 57.407870 57.410957 57.402205 57.412289 57.391476 57.397844 57.391407 57.397460 57.382887 57.374850 57.382713 80.072595 105.849149 105.840312 6.719095486707D+02 PT1876.800S 2017-11-18T10:43:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.262399 -0.197671 -0.093860 -0.367942 -0.378345 -0.398779 -0.392854 -0.400211 -0.349648 -0.324708 0.185623 0.208952 -0.726582 -0.715704 -0.723596 0.187548 0.211372 0.211097 0.179338 0.194808 0.205401 0.204310 0.193880 0.213935 0.192869 0.239178 0.215794 0.235652 0.225577 0.243879 0.217814 0.217616 0.225188 0.212299 0.228276 0.219730 0.218557 0.243606 0.00000 -9.92845 -9.91996 -9.91506 -9.91161 -9.88830 -9.88791 -9.88675 -9.88658 -9.88634 -9.87977 -0.99949 -0.92222 -0.83874 -0.74622 -0.72020 -0.67626 -0.67184 -0.61880 -0.61518 -0.59897 -0.55804 -0.55169 -0.52965 -0.48790 -0.47959 -0.44055 -0.43610 -0.41550 -0.40818 -0.40597 -0.39633 -0.39190 -0.38024 -0.37694 -0.36675 -0.36290 -0.35229 -0.34247 -0.34072 -0.33721 -0.32741 -0.32113 -0.31705 -0.30390 -0.29860 -0.29552 -0.28883 -0.28207 -0.27822 -0.27166 -0.26772 -0.24812 -0.21921 -0.16266 -0.04087 0.04497 0.07961 0.09496 0.09884 0.10103 0.10485 0.10908 0.11699 0.12235 0.12351 0.12918 0.13048 0.13191 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 1.13239 0.85929 0.94756 0.90784 1.01899 1.18182 1.21555 0.22509 0.36136 0.42462 1.13253 0.85916 0.97534 0.85463 1.25946 1.06718 1.05236 0.39900 0.24914 0.38469 1.15939 0.83091 0.82797 0.75749 0.89617 0.91310 1.20314 0.06244 0.03838 0.39513 1.17435 0.81420 0.73180 0.63070 0.91024 0.79340 0.92230 0.10614 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AuxInfo=1/0/N:13,14,15,8,6,7,4,5,9,10,12,11,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:11.3,14.1/rA:38OO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;;s1s2s11;s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000212592 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,15,8,6,7,4,5,9,10,12,11,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:11.3,14.1/rA:38OO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;;s1s2s11;s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30445.inp" -scrdir="/scratch/" chk=000212592-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 000212592 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000204 0.000057 0.073397 0.028129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.410002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.7941754497 196 452 196 59 59 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,15,8,6,7,4,5,9,10,12,11,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:11.3,14.1/rA:38OO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;;s1s2s11;s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328188 0.000000 3.788110 4.392326 0.000000 4.478731 4.310031 1.487331 0.000000 4.908934 5.674279 1.485508 2.456763 0.000000 5.848500 5.726568 2.496044 1.541717 2.935832 0.000000 6.195702 6.845085 2.493944 2.931638 1.542800 2.535145 0.000000 6.691339 6.832640 2.943646 2.538725 2.542604 1.546056 1.546053 0.000000 2.485566 3.367054 1.480649 2.469459 2.479647 3.826343 3.833135 4.365896 0.000000 1.492086 2.756720 2.475426 3.198650 3.749180 4.451451 4.875650 5.322116 1.540506 0.000000 2.426417 2.496860 5.922675 6.331289 6.991111 7.804347 8.366352 8.715115 4.537781 3.815784 0.000000 1.401093 1.253733 4.524064 4.838393 5.714240 6.288591 7.006821 7.262507 3.244622 2.462355 1.539588 0.000000 2.896614 3.539914 6.077778 6.711934 6.868340 8.221204 8.354320 8.890888 4.601229 4.276598 1.556605 2.520191 0.000000 3.762183 2.822185 6.891628 7.023230 7.994268 8.496419 9.340820 9.489695 5.587314 4.973331 1.546755 2.511197 2.546777 0.000000 2.909828 3.519395 6.679988 7.196123 7.805246 8.569351 9.104455 9.540936 5.362417 4.298957 1.557193 2.517884 2.543839 2.546904 0.000000 4.844030 4.364639 2.155146 1.122528 2.744409 2.184516 3.350679 2.822623 2.801549 3.790322 6.400835 4.989901 6.670706 6.932274 7.463733 0.000000 4.058956 3.578373 2.121421 1.104731 3.406272 2.185670 3.935037 3.501179 2.640502 2.848138 5.779576 4.248758 6.397589 6.383314 6.569525 1.788808 0.000000 4.835888 6.018743 2.113317 3.403029 1.106120 3.932695 2.184612 3.502953 2.655545 3.825798 6.966261 5.825531 6.680562 8.115462 7.670108 3.742928 4.220918 0.000000 5.266498 5.773433 2.162488 2.756975 1.122829 3.364880 2.182455 2.830829 2.818662 4.290520 7.086283 5.883008 6.839587 7.959587 8.081887 2.566769 3.752847 1.795975 0.000000 6.507834 6.008373 3.446497 2.175780 3.931735 1.107012 3.503336 2.196336 4.634005 5.181155 8.269881 6.750532 8.792890 8.788527 9.087518 2.486309 2.519391 4.974944 4.172926 0.000000 5.867251 5.957097 2.766803 2.168844 3.353480 1.107180 2.822813 2.182980 4.087657 4.399121 7.960284 6.435659 8.470625 8.746899 8.536305 3.093992 2.488601 4.165775 4.054063 1.787951 0.000000 6.227768 7.085205 2.762479 3.347669 2.167529 2.819721 1.107344 2.181452 4.092402 4.845568 8.536018 7.169467 8.604593 9.605426 9.096726 4.040449 4.171170 2.477392 3.090769 3.842443 2.656068 0.000000 7.039338 7.764976 3.444862 3.928460 2.177148 3.504080 1.107153 2.197266 4.644846 5.801119 9.167166 7.874279 9.007428 10.156850 9.942689 4.158773 4.976391 2.524068 2.480044 4.358858 3.845200 1.788384 0.000000 7.664791 7.808886 3.939601 3.503952 3.506329 2.194823 2.193576 1.106441 5.398038 6.248756 9.737496 8.263381 9.956152 10.513776 10.503053 3.839233 4.350909 4.349346 3.844271 2.560617 2.506971 2.504859 2.558732 0.000000 7.020155 6.957782 3.374896 2.825741 2.830837 2.180608 2.181250 1.109979 4.627206 5.766359 8.857972 7.453086 8.948807 9.520177 9.833380 2.650964 3.834193 3.843441 2.661571 2.497276 3.094425 3.093981 2.500367 1.781348 0.000000 2.686574 2.884044 2.168502 2.619326 3.026559 4.126435 4.404034 4.698016 1.116044 2.179248 4.209904 2.965987 4.244962 5.027524 5.308114 2.518047 2.717942 3.371987 2.964436 4.742096 4.607651 4.867853 5.155249 5.782901 4.719221 0.000000 2.734592 4.110294 2.117254 3.382299 2.525133 4.601794 3.994102 4.848691 1.105461 2.163495 4.733531 3.697505 4.460962 5.927230 5.497143 3.638105 3.709369 2.248404 2.826741 5.500805 4.839261 4.234288 4.614043 5.862416 5.087814 1.790232 0.000000 2.067890 3.744853 2.790113 3.742978 3.904378 4.742262 4.876200 5.516171 2.190180 1.100125 4.465785 3.292414 4.860509 5.758769 4.627229 4.511923 3.492438 3.772654 4.657444 5.582189 4.467716 4.614288 5.777173 6.342082 6.121646 3.097639 2.469264 0.000000 2.123979 2.417491 2.730923 2.932210 4.183035 4.111106 5.108175 5.247930 2.197259 1.103442 4.065061 2.578444 4.840224 4.976047 4.538094 3.586237 2.235029 4.498186 4.712078 4.663829 4.011849 5.070338 6.128684 6.116484 5.710541 2.574528 3.093401 1.810480 0.000000 2.579415 3.931637 5.675337 6.526320 6.367479 7.980311 7.847852 8.549872 4.208786 3.898196 2.206725 2.775269 1.102786 3.513383 2.786194 6.599357 6.312674 6.029629 6.439916 8.669078 8.157779 8.020523 8.459837 9.593238 8.688138 4.091293 3.863736 4.286367 4.662099 0.000000 3.907608 4.466251 7.174175 7.814632 7.927223 9.325984 9.424509 9.986985 5.695269 5.333957 2.187653 3.481158 1.105613 2.782964 2.782462 7.750598 7.484122 7.689030 7.873410 9.887042 9.569290 9.668535 10.047796 11.054740 10.027455 5.335025 5.495434 5.850306 5.881458 1.795043 0.000000 3.273618 3.527576 5.858147 6.401845 6.535070 7.934664 8.046383 8.516898 4.416957 4.436387 2.211206 2.783621 1.105602 2.798627 3.518430 6.186633 6.188038 6.429625 6.335312 8.459631 8.323237 8.433530 8.640900 9.608980 8.445606 3.841251 4.291592 5.170034 4.978413 1.792052 1.788829 0.000000 4.068807 2.785554 6.709398 6.728952 7.726761 8.220090 9.080766 9.147464 5.450081 5.118619 2.201287 2.770485 2.798226 1.103871 3.518143 6.468958 6.167952 7.932272 7.548442 8.450273 8.604474 9.466530 9.850931 10.191932 9.056081 4.702600 5.822422 6.032722 5.107718 3.813568 3.139270 2.595737 0.000000 4.591102 3.918539 7.881719 8.086759 8.929278 9.572099 10.316812 10.528889 6.525155 5.911431 2.182193 3.475453 2.789025 1.105329 2.783232 7.980571 7.472481 8.974480 8.873300 9.883983 9.816595 10.576258 11.099070 11.564290 10.546280 5.983490 6.750558 6.620288 5.994170 3.801553 2.567846 3.145506 1.794000 0.000000 4.070356 2.756022 7.090342 7.060269 8.318466 8.454742 9.563737 9.585107 5.909711 5.124453 2.200968 2.762100 3.517494 1.103625 2.804033 7.039008 6.282224 8.529402 8.356155 8.654367 8.639448 9.775044 10.453638 10.559137 9.666995 5.397972 6.407119 5.896814 4.900566 4.374672 3.802272 3.814239 1.780306 1.794518 0.000000 3.293582 3.491094 6.896459 7.251798 8.149030 8.545916 9.344610 9.653510 5.708097 4.473405 2.210955 2.779276 3.517748 2.797466 1.105394 7.588909 6.490809 8.113102 8.490577 8.980058 8.438031 9.281408 10.257657 10.565024 9.998262 5.679772 6.017117 4.787016 4.460695 3.807413 3.799446 4.385036 3.816745 3.135415 2.600972 0.000000 3.917225 4.450191 7.694536 8.237259 8.757082 9.636505 10.100007 10.573936 6.330420 5.351799 2.188285 3.479581 2.782284 2.783803 1.105552 8.447800 7.632757 8.568612 8.981217 10.151947 9.627804 10.111886 10.899870 11.553212 10.829892 6.220441 6.371085 5.656125 5.633481 3.132871 2.562775 3.800051 3.800161 2.562321 3.149389 1.789009 0.000000 2.594225 3.912609 6.322862 7.028501 7.379167 8.342077 8.650675 9.231208 5.038434 3.922541 2.207609 2.773010 2.787366 3.513794 1.102861 7.408634 6.488288 7.122050 7.760632 8.970612 8.226060 8.551944 9.460287 10.165685 9.606641 5.197530 5.036777 4.016110 4.343072 2.574819 3.134751 3.808775 4.375757 3.797812 3.817585 1.791750 1.794996 0.000000 C12H23NO2 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,15,8,6,7,4,5,9,10,12,11,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:11.3,14.1/rA:38OO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;;s1s2s11;s11;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6129310 0.2097139 0.2009774 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= 9316 NPrTT= 46137 LenC2= 8256 LenP2D= 26596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.40D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -674.995488352407 -675.126421894808 -0.130933542401 -675.217901327463 -0.091479432655 -674.445386491067 0.772514836396 -675.303112625791 -0.857726134724 -675.368375043711 -0.065262417920 -675.378411401568 -0.010036357857 -675.378771479389 -0.000360077822 -675.378823340619 -0.000051861230 -675.378824950688 -0.000001610068 -675.378710998867 0.000113951821 -675.378711175728 -0.000000176861 -675.378711118794 0.000000056934 -675.378711309367 -0.000000190573 -675.378711315753 -0.000000006386 -675.378711315962 -0.000000000209 -675.378711315986 -0.000000000025 -675.378711316005 -0.000000000019 -675.378711316 18 6.719095328715e+02 -3.664790125550e+03 1.271707705912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204105. 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= 19306 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= 8.08D-15 1.00D-09 XBig12= 1.40D+02 4.63D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 5.25D+01 2.28D+00. 114 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 4.94D-02 2.27D-02. 114 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 1.27D-05 2.91D-04. 48 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 8.39D-10 3.12D-06. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 4.07D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 507 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.223 0.521 132.116 -1.628 -1.280 118.298 228.983 -2.663 233.932 -2.978 -13.165 200.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2130.300S 2017-11-18T10:52:41.000+01:00 -18.79824 -18.75439 -13.98670 -10.01859 -9.94549 -9.92845 -9.91996 -9.91506 -9.91161 -9.88829 -9.88792 -9.88674 -9.88658 -9.88634 -9.87977 -0.99949 -0.92222 -0.83874 -0.74622 -0.72020 -0.67626 -0.67184 -0.61880 -0.61518 -0.59897 -0.55804 -0.55169 -0.52965 -0.48790 -0.47959 -0.44055 -0.43610 -0.41550 -0.40818 -0.40597 -0.39633 -0.39190 -0.38023 -0.37693 -0.36675 -0.36290 -0.35229 -0.34247 -0.34071 -0.33721 -0.32741 -0.32113 -0.31705 -0.30390 -0.29860 -0.29552 -0.28883 -0.28207 -0.27822 -0.27166 -0.26772 -0.24812 -0.21920 -0.16265 -0.04087 0.04496 0.07961 0.09495 0.09883 0.10103 0.10484 0.10908 0.11699 0.12234 0.12350 0.12918 0.13048 0.13191 0.13947 0.14876 0.14973 0.16122 0.16455 0.16738 0.17082 0.17572 0.17772 0.18087 0.18872 0.19372 0.19985 0.20477 0.20535 0.21085 0.21508 0.21889 0.22069 0.22375 0.23478 0.24204 0.24310 0.25133 0.26327 0.27863 0.28599 0.28900 0.29134 0.29577 0.30036 0.31710 0.32040 0.32476 0.33394 0.34552 0.34833 0.35536 0.36534 0.37064 0.38168 0.38457 0.40040 0.40522 0.41289 0.41690 0.42399 0.43958 0.44329 0.46751 0.47913 0.48539 0.49044 0.49699 0.50726 0.53008 0.53643 0.54892 0.56540 0.60987 0.65607 0.70077 0.71846 0.74642 0.75241 0.78699 0.83763 0.84073 0.86009 0.87418 0.87559 0.89917 0.91111 0.93626 0.94660 0.95439 0.96165 0.97407 0.99765 1.00641 1.01549 1.02429 1.05319 1.08304 1.08805 1.10759 1.11217 1.12186 1.13469 1.14071 1.14358 1.15029 1.16112 1.16786 1.19317 1.19778 1.22420 1.23142 1.24976 1.27623 1.30320 1.33876 1.38455 1.40103 1.45939 1.55444 1.70255 1.77280 22.41394 22.47804 22.53049 22.57574 22.58676 22.59986 22.62908 22.63915 22.64369 22.67315 22.67584 22.68562 31.54914 41.52348 41.56080 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.274493 -0.233513 -0.084156 -0.365725 -0.370780 -0.391118 -0.386206 -0.399081 -0.341270 -0.315704 0.154199 0.228067 -0.698818 -0.691860 -0.697294 0.177153 0.219103 0.211139 0.169201 0.193698 0.204307 0.203270 0.192036 0.214100 0.189374 0.221171 0.213459 0.235852 0.233029 0.238516 0.212242 0.215421 0.224387 0.203552 0.227400 0.217795 0.212444 0.239102 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 O O N C C C C C C C C C C C C -0.274493 -0.233513 -0.084156 0.030530 0.009560 0.006888 0.009100 0.004393 0.093360 0.153177 0.154199 0.228067 -0.032638 -0.036521 -0.027953 0.00000 -1.43983675e-01 -6.13558278e-01 -1.26715362e-01 1.76223417e+02 5.21305006e-01 1.32116212e+02 -1.62809060e+00 -1.28027914e+00 1.18297929e+02 -18.7827 -1.3083 -0.0006 -0.0005 0.0007 7.3398 20.4714 24.8592 34.0822 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 16.7221 24.3019 34.0303 52.8451 78.1167 103.7710 169.1095 182.0538 201.6667 228.3836 238.2021 251.8446 255.5727 282.6708 305.9960 323.6683 345.6372 354.9068 371.0053 373.2728 395.0928 447.6864 450.7658 501.7196 557.4328 587.1645 718.4330 733.6134 757.8236 797.3085 807.1542 837.6117 850.6578 855.1101 903.4679 928.6656 933.7680 940.8581 954.7054 955.5280 993.3195 1025.5811 1026.7003 1043.7780 1051.1230 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