Gaussian 09 GINC-KIMIK2072 CBGUSER 000005117 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:17,13,18,15,10,7,11,14,8,16,9,5,12,6,4,3,1,2/CRV:3.3,4.3,8.3,10.3,11.3,13.3/rA:37OOONCCCCC3CCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s5;s6;s4;s1s7;s2s9;s10;s9;s12;s3s14;s13;s15s16;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14089.inp" -scrdir="/scratch/" chk=000005117.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 6 11 8 12 16 37 5 7 10 6 8 19 9 20 11 21 22 23 24 12 14 13 25 26 27 28 15 17 29 30 16 31 18 32 18 33 34 35 36 1.4324 1.4258 1.4343 1.3702 1.3611 0.9727 1.4718 1.4649 1.4584 1.5408 1.5375 1.0976 1.5053 1.099 1.5236 1.0968 1.0962 1.0969 1.0939 1.4007 1.4025 1.5266 1.0969 1.0975 1.0968 1.0946 1.3975 1.5209 1.0967 1.0941 1.3951 1.088 1.3941 1.087 1.3927 1.0948 1.0947 1.0947 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 16 5 5 7 4 4 4 6 6 8 1 1 1 5 5 9 4 4 4 11 11 21 2 2 2 5 5 23 6 6 12 4 4 4 13 13 25 1 1 1 7 7 27 2 2 9 10 10 10 17 17 29 9 9 16 12 12 18 3 3 14 13 13 13 33 33 34 15 15 16 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 11 12 37 7 10 10 6 8 19 8 19 19 5 9 20 9 20 20 11 21 22 21 22 22 5 23 24 23 24 24 12 14 14 13 25 26 25 26 26 7 27 28 27 28 28 9 15 15 17 29 30 29 30 30 16 31 31 18 32 32 14 18 18 33 34 35 34 35 35 16 36 36 111.1998 115.231 108.9396 112.4869 113.5686 111.448 109.4322 116.0485 109.9666 108.1544 104.235 108.3351 110.7858 107.0471 109.1826 110.394 110.0061 109.3646 109.7373 110.678 110.3586 109.8028 108.572 107.643 111.7564 108.3636 105.6479 112.5935 111.1579 106.9628 121.0511 119.9178 119.0284 110.3101 111.7864 109.1785 110.333 108.4282 106.677 110.3357 109.5458 107.7197 111.6987 109.8866 107.5338 123.6339 116.0434 120.2988 111.3564 110.4234 112.3424 109.1656 105.624 107.7364 120.5528 119.5117 119.9349 120.141 120.4052 119.4531 119.9888 120.0138 119.9971 111.0408 110.9829 110.3233 108.309 108.0668 108.008 119.9671 119.6523 120.3806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 11 11 11 6 6 6 12 12 12 8 8 37 37 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 8 8 8 19 19 19 4 4 4 6 6 6 19 19 19 1 1 5 5 20 20 4 4 4 21 21 21 22 22 22 6 6 14 14 6 6 12 12 4 4 4 25 25 25 26 26 26 2 2 9 9 10 10 10 29 29 29 30 30 30 9 9 31 31 12 12 32 32 3 3 14 14 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 11 11 11 8 8 8 12 12 16 16 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 5 9 20 7 27 28 5 23 24 9 15 14 18 6 8 19 6 8 19 11 21 22 11 21 22 13 25 26 13 25 26 1 9 20 1 9 20 1 9 20 2 23 24 2 23 24 2 23 24 12 14 12 14 12 14 1 27 28 1 27 28 1 27 28 2 15 2 15 16 31 16 31 17 29 30 17 29 30 17 29 30 18 32 18 32 33 34 35 33 34 35 33 34 35 3 18 3 18 16 36 16 36 15 36 15 36 -59.6505 179.9349 61.6485 60.7911 -62.5752 -179.2579 47.1813 -77.4525 168.2032 -15.8449 165.9337 0.1382 179.9578 -53.5023 69.1943 -167.4311 178.7387 -58.5647 64.81 54.9797 -66.3613 174.5873 -176.1491 62.5099 -56.5415 -53.112 70.0457 -172.1644 178.5932 -58.2492 59.5407 54.8805 173.2826 -65.9316 -72.4009 46.0011 166.7869 172.4657 -69.1322 51.6535 173.6837 -64.0756 55.9177 -62.9509 59.2898 179.2831 49.4626 171.7033 -68.3034 102.8974 -76.5012 -17.7667 162.8347 -138.9347 41.6666 -57.5025 64.6035 -176.1383 64.363 -173.5311 -54.2728 -178.1972 -56.0913 63.167 0.9543 179.1035 -179.6418 -1.4926 -179.6799 0.0384 0.9093 -179.3724 -179.1158 -57.6662 62.6317 56.8836 178.3332 -61.3689 -59.6077 61.8419 -177.8602 179.4746 -0.8278 1.1897 -179.1127 -60.2974 60.2348 179.9132 177.5233 -61.9446 57.7339 61.9232 -177.5447 -57.8662 179.8044 -0.0153 0.0873 -179.7324 -0.2793 179.6751 -179.9799 -0.0254 179.8748 -0.0793 -0.3055 179.7403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9699 LenP2D= 31784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.29D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00374 0.00586 0.00808 0.00986 0.00998 0.01326 0.01507 0.01764 0.01970 0.02070 0.02094 0.02109 0.02132 0.02145 0.02170 0.02175 0.02179 0.03408 0.03729 0.03835 0.04282 0.04589 0.04919 0.04945 0.05000 0.05287 0.05432 0.05482 0.05574 0.05590 0.05677 0.05755 0.06318 0.06588 0.07712 0.08253 0.08903 0.09255 0.09643 0.09744 0.11378 0.11586 0.11827 0.12075 0.12532 0.13029 0.13907 0.15476 0.15996 0.16000 0.16001 0.16015 0.16135 0.16586 0.16801 0.18986 0.19424 0.20779 0.21587 0.22449 0.22605 0.23707 0.24178 0.24857 0.25153 0.26101 0.27537 0.28091 0.29652 0.30019 0.30736 0.32155 0.33799 0.33963 0.33984 0.34007 0.34034 0.34047 0.34058 0.34110 0.34170 0.34263 0.34289 0.34302 0.34320 0.34371 0.34817 0.35126 0.35140 0.35184 0.35432 0.36445 0.38949 0.39774 0.40204 0.40705 0.41936 0.44449 0.46040 0.46518 0.48087 0.49085 0.52603 0.52889 RFO step: Lambda=-2.23024449D-08. 1 2 0.00072327 0.00000049 0.00000039 0.00000003 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 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 D103 D104 D105 D106 2.81516 2.78811 2.80165 2.66757 2.66633 1.86876 2.80552 2.80244 2.80568 2.92294 2.93069 2.09136 2.86113 2.10137 2.90135 2.11161 2.09262 2.09288 2.08109 2.68202 2.67586 2.91468 2.11773 2.09473 2.10044 2.08373 2.67427 2.91843 2.09199 2.09298 2.66461 2.07556 2.65557 2.06725 2.67562 2.09122 2.09035 2.08761 2.06688 1.91175 1.99519 1.93141 1.98429 2.02187 1.97268 1.92385 2.01742 1.88811 1.88493 1.87014 1.87358 1.92977 1.88234 1.88095 1.93988 1.89278 1.93748 1.91728 1.97210 1.88861 1.90750 1.90517 1.87168 1.92044 1.89694 1.82332 1.93374 1.96150 1.92401 2.11233 2.09848 2.07230 1.98824 1.96455 1.86034 1.90169 1.88969 1.85255 1.93274 1.91478 1.83983 1.91318 1.94507 1.91709 2.14774 2.03102 2.10419 1.94647 1.89504 1.93002 1.92345 1.90008 1.86722 2.10601 2.07155 2.10561 2.09798 2.07338 2.11180 2.14991 2.03588 2.09738 1.94084 1.94067 1.93901 1.88028 1.87915 1.88113 2.08828 2.11658 2.07830 -1.04016 3.11876 1.02582 1.06286 -1.05124 -3.11445 0.85686 -1.26342 2.96602 -0.28249 2.88221 0.03135 -3.11619 -0.92182 1.22131 -2.96141 3.03298 -1.10708 0.99339 0.93778 -1.19726 3.01617 -2.99393 1.15422 -0.91554 -0.99036 1.18587 -3.07323 2.95917 -1.14779 0.87630 0.95838 3.04837 -1.10037 -1.26058 0.82941 2.96385 3.00911 -1.18408 0.95036 2.97835 -1.20667 0.95441 -1.14123 0.95693 3.11801 0.87000 2.96817 -1.15394 1.82837 -1.32605 -0.28963 2.83914 -2.39795 0.73081 -0.99876 1.11629 -3.04089 1.17415 -2.99398 -0.86797 -3.06697 -0.95192 1.17409 -0.00985 3.10770 -3.13881 -0.02125 -3.11949 0.02719 0.00957 -3.12693 -2.99166 -0.86902 1.17457 1.08206 -3.07849 -1.03490 -0.92551 1.19713 -3.04247 3.13448 -0.01519 0.01537 -3.13430 -1.02047 1.07482 -3.11322 -3.12655 -1.03126 1.06389 1.11381 -3.07408 -0.97894 -3.13970 0.00805 -0.00329 -3.13874 0.00250 3.13632 -3.13083 0.00299 3.13320 -0.00078 -0.01415 3.13505 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 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-0.00024 -0.00021 -0.00023 -0.00020 -0.00017 -0.00019 -0.00015 -0.00011 -0.00013 -0.00001 0.00003 0.00004 0.00008 -0.00025 -0.00026 -0.00028 -0.00028 -0.00028 -0.00030 -0.00024 -0.00025 -0.00027 -0.00007 0.00005 -0.00002 0.00010 0.00003 0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00007 -0.00008 -0.00014 -0.00009 -0.00012 0.00006 0.00001 0.00002 0.00001 0.00008 0.00003 0.00001 0.00006 0.00001 0.00004 0.00004 0.00007 0.00000 0.00000 0.00003 -0.00001 0.00008 -0.00006 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00006 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00012 -0.00003 -0.00006 0.00003 -0.00001 0.00018 -0.00001 0.00009 -0.00004 -0.00001 0.00001 -0.00004 0.00005 0.00006 0.00003 -0.00001 -0.00014 0.00001 -0.00008 0.00005 -0.00004 0.00005 -0.00002 0.00004 -0.00003 0.00008 0.00005 -0.00014 0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00007 0.00005 0.00001 -0.00004 0.00009 -0.00003 0.00006 0.00001 0.00001 -0.00016 0.00004 0.00006 -0.00004 0.00004 0.00001 -0.00004 -0.00004 -0.00002 0.00007 0.00010 -0.00007 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00004 -0.00005 0.00000 -0.00002 -0.00008 0.00005 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00015 0.00009 0.00003 -0.00010 0.00006 -0.00002 0.00021 0.00035 0.00023 -0.00008 -0.00007 0.00095 0.00080 -0.00001 0.00003 0.00000 -0.00033 -0.00029 -0.00031 0.00002 -0.00002 -0.00007 0.00023 0.00020 0.00015 -0.00114 -0.00122 -0.00122 -0.00139 -0.00146 -0.00147 -0.00011 -0.00001 -0.00010 -0.00021 -0.00011 -0.00020 -0.00016 -0.00006 -0.00014 -0.00018 -0.00019 -0.00023 -0.00014 -0.00015 -0.00019 -0.00016 -0.00017 -0.00021 0.00033 0.00022 0.00023 0.00012 0.00041 0.00030 0.00008 0.00001 0.00001 0.00012 0.00006 0.00005 0.00018 0.00011 0.00011 -0.00017 -0.00017 -0.00006 -0.00006 0.00011 0.00009 0.00000 -0.00002 -0.00062 -0.00058 -0.00071 -0.00060 -0.00056 -0.00069 -0.00059 -0.00055 -0.00068 0.00005 0.00002 0.00005 0.00002 -0.00004 -0.00009 -0.00009 -0.00002 -0.00006 -0.00006 -0.00002 -0.00007 -0.00007 -0.00009 0.00007 -0.00007 0.00008 0.00002 -0.00001 0.00004 0.00001 0.00007 0.00010 -0.00008 -0.00005 2.81502 2.78802 2.80153 2.66764 2.66634 1.86878 2.80554 2.80252 2.80571 2.92296 2.93075 2.09138 2.86117 2.10141 2.90143 2.11162 2.09261 2.09291 2.08107 2.68210 2.67581 2.91468 2.11775 2.09474 2.10047 2.08374 2.67421 2.91842 2.09200 2.09300 2.66464 2.07557 2.65560 2.06726 2.67560 2.09123 2.09036 2.08761 2.06688 1.91186 1.99516 1.93135 1.98432 2.02187 1.97287 1.92385 2.01751 1.88807 1.88492 1.87015 1.87353 1.92983 1.88240 1.88098 1.93987 1.89264 1.93749 1.91720 1.97216 1.88858 1.90755 1.90515 1.87172 1.92041 1.89702 1.82338 1.93360 1.96150 1.92406 2.11234 2.09848 2.07230 1.98817 1.96461 1.86035 1.90165 1.88978 1.85252 1.93280 1.91479 1.83984 1.91302 1.94511 1.91715 2.14769 2.03106 2.10420 1.94643 1.89500 1.93000 1.92352 1.90018 1.86714 2.10601 2.07157 2.10560 2.09798 2.07341 2.11177 2.14995 2.03584 2.09738 1.94082 1.94059 1.93906 1.88029 1.87917 1.88115 2.08828 2.11656 2.07832 -1.04001 3.11884 1.02584 1.06276 -1.05118 -3.11447 0.85707 -1.26306 2.96625 -0.28256 2.88213 0.03230 -3.11539 -0.92184 1.22134 -2.96141 3.03265 -1.10736 0.99308 0.93779 -1.19728 3.01610 -2.99370 1.15441 -0.91539 -0.99151 1.18465 -3.07446 2.95778 -1.14925 0.87483 0.95826 3.04835 -1.10047 -1.26079 0.82930 2.96366 3.00895 -1.18414 0.95022 2.97817 -1.20686 0.95418 -1.14137 0.95678 3.11782 0.86985 2.96800 -1.15415 1.82870 -1.32583 -0.28939 2.83926 -2.39755 0.73111 -0.99868 1.11630 -3.04088 1.17427 -2.99393 -0.86792 -3.06679 -0.95180 1.17420 -0.01002 3.10754 -3.13887 -0.02131 -3.11938 0.02729 0.00957 -3.12695 -2.99228 -0.86960 1.17386 1.08146 -3.07905 -1.03559 -0.92610 1.19658 -3.04314 3.13453 -0.01517 0.01542 -3.13428 -1.02051 1.07473 -3.11330 -3.12657 -1.03132 1.06382 1.11379 -3.07416 -0.97901 -3.13979 0.00811 -0.00337 -3.13865 0.00252 3.13630 -3.13078 0.00300 3.13327 -0.00068 -0.01423 3.13500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.004537 0.000723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.420946e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 6 11 8 12 16 37 5 7 10 6 8 19 9 20 11 21 22 23 24 12 14 13 25 26 27 28 15 17 29 30 16 31 18 32 18 33 34 35 36 1.4897 1.4754 1.4826 1.4116 1.411 0.9889 1.4846 1.483 1.4847 1.5468 1.5509 1.1067 1.514 1.112 1.5353 1.1174 1.1074 1.1075 1.1013 1.4193 1.416 1.5424 1.1207 1.1085 1.1115 1.1027 1.4152 1.5444 1.107 1.1076 1.41 1.0983 1.4053 1.0939 1.4159 1.1066 1.1062 1.1047 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 16 5 5 7 4 4 4 6 6 8 1 1 1 5 5 9 4 4 4 11 11 21 2 2 2 5 5 23 6 6 12 4 4 4 13 13 25 1 1 1 7 7 27 2 2 9 10 10 10 17 17 29 9 9 16 12 12 18 3 3 14 13 13 13 33 33 34 15 15 16 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 11 12 37 7 10 10 6 8 19 8 19 19 5 9 20 9 20 20 11 21 22 21 22 22 5 23 24 23 24 24 12 14 14 13 25 26 25 26 26 7 27 28 27 28 28 9 15 15 17 29 30 29 30 30 16 31 31 18 32 32 14 18 18 33 34 35 34 35 35 16 36 36 109.5351 114.316 110.6616 113.6912 115.8448 113.0265 110.2287 115.5896 108.1806 107.9987 107.1512 107.3481 110.5679 107.8501 107.7706 111.1468 108.4482 111.0097 109.852 112.9933 108.2096 109.2918 109.1581 107.2395 110.0334 108.6864 104.4686 110.7952 112.3854 110.2379 121.0276 120.2343 118.7342 113.9177 112.5606 106.5894 108.9589 108.2711 106.1433 110.7379 109.709 105.4146 109.6173 111.4442 109.8411 123.0562 116.3691 120.5614 111.5245 108.5775 110.5819 110.2057 108.8666 106.9836 120.6656 118.6911 120.6427 120.2055 118.7957 120.9972 123.1805 116.6476 120.171 111.2021 111.1923 111.0973 107.7319 107.6672 107.7811 119.6497 121.271 119.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 11 11 11 6 6 6 12 12 12 8 8 37 37 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 8 8 8 19 19 19 4 4 4 6 6 6 19 19 19 1 1 5 5 20 20 4 4 4 21 21 21 22 22 22 6 6 14 14 6 6 12 12 4 4 4 25 25 25 26 26 26 2 2 9 9 10 10 10 29 29 29 30 30 30 9 9 31 31 12 12 32 32 3 3 14 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 11 11 11 8 8 8 12 12 16 16 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 5 9 20 7 27 28 5 23 24 9 15 14 18 6 8 19 6 8 19 11 21 22 11 21 22 13 25 26 13 25 26 1 9 20 1 9 20 1 9 20 2 23 24 2 23 24 2 23 24 12 14 12 14 12 14 1 27 28 1 27 28 1 27 28 2 15 2 15 16 31 16 31 17 29 30 17 29 30 17 29 30 18 32 18 32 33 34 35 33 34 35 33 34 35 3 18 3 18 16 36 16 36 15 36 15 -59.5968 178.6916 58.775 60.8977 -60.2315 -178.4449 49.0946 -72.3885 169.9402 -16.1853 165.1382 1.7962 -178.5446 -52.8165 69.9757 -169.6763 173.7771 -63.4307 56.9172 53.7308 -68.5978 172.814 -171.5396 66.1318 -52.4564 -56.7436 67.9451 -176.0833 169.548 -65.7633 50.2083 54.911 174.6586 -63.0468 -72.226 47.5216 169.8162 172.4093 -67.8431 54.4515 170.6468 -69.1372 54.6835 -65.3879 54.8281 178.6488 49.8474 170.0634 -66.1159 104.7577 -75.9771 -16.5945 162.6707 -137.3927 41.8725 -57.2247 63.9586 -174.23 67.2741 -171.5425 -49.7312 -175.7243 -54.5409 67.2704 -0.5646 178.0583 -179.8406 -1.2177 -178.7336 1.5581 0.5484 -179.1599 -171.4092 -49.7912 67.298 61.9975 -176.3845 -59.2953 -53.0276 68.5904 -174.3204 179.5926 -0.8705 0.8808 -179.5822 -58.4685 61.5828 -178.3742 -179.1381 -59.0868 60.9562 63.8166 -176.1321 -56.089 -179.8913 0.4611 -0.1887 -179.8364 0.1435 179.6976 -179.3831 0.171 179.519 -0.0449 -0.8109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:17,13,18,15,10,7,11,14,8,16,9,5,12,6,4,3,1,2/CRV:3.3,4.3,8.3,10.3,11.3,13.3/rA:37OOONCCCCC3CCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s5;s6;s4;s1s7;s2s9;s10;s9;s12;s3s14;s13;s15s16;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689907 0.000000 5.307482 5.519995 0.000000 2.833160 3.794564 7.345977 0.000000 2.447943 2.460898 6.137527 1.471833 0.000000 1.432449 2.939875 4.904171 2.459524 1.540788 0.000000 2.421553 4.437078 7.599513 1.464916 2.441634 2.842428 0.000000 3.022664 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13232 0.85938 0.94251 0.89960 1.13502 1.09083 1.21879 0.32545 0.24508 0.37424 1.13223 0.85942 0.94106 0.88482 1.00079 1.18075 1.28735 0.15461 0.35157 0.42513 1.13222 0.85951 0.94578 0.88179 1.14801 1.10797 1.23236 0.37736 0.29736 0.43517 1.15932 0.83086 0.82382 0.77436 0.90330 0.94807 1.18899 0.03937 0.07310 0.33394 1.17426 0.81403 0.72458 0.57864 0.82978 0.89119 0.90850 0.03913 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0.74890 0.53470 0.94408 0.88295 0.82188 0.13553 0.10954 0.18878 0.51946 0.21527 0.52027 0.24439 0.52047 0.28079 0.51780 0.26635 0.51754 0.25380 0.52172 0.24769 0.52259 0.29744 0.51967 0.26330 0.51909 0.28732 0.51989 0.25796 0.51647 0.25738 0.52260 0.25479 0.51877 0.24918 0.51542 0.23006 0.51516 0.27536 0.51583 0.27454 0.51536 0.26054 0.51523 0.23044 0.49423 0.15324 -3.4535 1.6879 -0.9441 3.9582 -107.7298 -102.4895 -106.5908 1.5914 -5.0647 -3.5391 -2.1264 3.1139 -0.9874 1.5914 -5.0647 -3.5391 -17.7725 23.7531 0.1024 24.6014 17.7038 2.9669 17.6545 7.4098 -4.7181 -26.1141 -5507.8225 -1349.7248 -465.9045 -36.1992 7.9484 -80.9013 -10.4843 -26.6840 -9.9908 -983.4633 -930.0559 -299.0427 -76.6380 -24.6224 18.1499 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 0 230.15469999999988 AuxInfo=1/0/N:17,13,18,15,10,7,11,14,8,16,9,5,12,6,4,3,1,2/CRV:3.3,4.3,8.3,10.3,11.3,13.3/rA:37OOONCCCCC3CCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s5;s6;s4;s1s7;s2s9;s10;s9;s12;s3s14;s13;s15s16;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.781886 0.000000 5.465132 5.635197 0.000000 2.885539 3.834491 7.487990 0.000000 2.496144 2.485650 6.258620 1.484619 0.000000 1.489716 2.971888 5.022160 2.486875 1.546755 0.000000 2.477550 4.540010 7.787008 1.482989 2.484481 2.899673 0.000000 3.060054 1.482570 6.460705 2.568692 1.550854 2.505999 3.172410 0.000000 2.427823 2.488495 3.767025 3.826808 2.524771 1.514044 4.282236 2.823560 0.000000 4.316555 4.419740 8.751362 1.484704 2.515995 3.854702 2.475095 3.149523 5.037756 0.000000 1.475403 4.791564 6.803768 2.470407 2.894048 2.421978 1.535330 3.711292 3.742422 3.812981 0.000000 3.416225 1.411619 4.227198 4.295527 2.838598 2.553796 4.888691 2.431913 1.419266 5.216430 4.694772 0.000000 5.286238 4.664254 8.949838 2.537737 3.051106 4.428386 3.856438 3.762383 5.406336 1.542381 4.985633 5.463014 0.000000 3.141486 3.757170 2.481272 5.012649 3.834558 2.540957 5.338815 4.230802 1.416007 6.309006 4.470093 2.439609 6.630711 0.000000 4.625588 2.402060 3.700117 5.705270 4.238103 3.853612 6.282623 3.710833 2.461602 6.574235 5.994948 1.415163 6.700440 2.819776 0.000000 4.417756 4.227340 1.410963 6.259165 4.957572 3.840604 6.632095 5.070292 2.455604 7.467998 5.812699 2.817678 7.682482 1.410050 2.438864 0.000000 6.723123 5.898094 10.452805 3.887313 4.530235 5.951620 5.005439 5.008390 6.909712 2.551847 6.293665 6.846751 1.544369 8.157477 8.027362 9.171290 0.000000 5.035160 3.701908 2.405725 6.551989 5.121782 4.357648 7.038433 4.864974 2.843869 7.583166 6.469251 2.445094 7.712273 2.449432 1.405267 1.415877 9.112662 0.000000 3.425019 2.620006 6.306455 2.110491 1.106702 2.151009 3.412298 2.157191 2.799825 2.737427 3.835391 2.964060 2.658929 4.017347 4.229134 5.024102 4.156922 5.110692 0.000000 2.113523 3.896434 5.117487 2.745693 2.171996 1.111998 3.254840 3.464839 2.176260 4.102898 2.630962 3.377484 4.498299 2.752717 4.559457 4.116008 6.029241 4.856624 2.425812 0.000000 2.789591 4.390279 8.073454 2.177726 2.866361 3.394173 1.117417 2.972793 4.549429 2.835287 2.177030 4.911603 4.308827 5.684687 6.251079 6.866989 5.326188 7.114207 3.882110 4.019463 0.000000 3.426189 5.581528 8.746954 2.109947 3.416986 3.867515 1.107365 4.180663 5.313111 2.651211 2.167812 5.966532 4.044531 6.306518 7.368082 7.639489 4.970656 8.105495 4.200166 4.010249 1.791178 0.000000 2.690945 2.115822 6.524029 2.925944 2.202564 2.710598 2.981020 1.107504 3.041556 3.656502 3.369632 2.790829 4.581657 4.337635 3.990910 5.184040 5.778916 5.047438 3.084432 3.772742 2.495942 4.025689 0.000000 4.035716 2.055881 7.464037 2.841351 2.217833 3.491364 3.557312 1.101263 3.869172 2.863532 4.442619 3.311190 3.367941 5.281275 4.454361 6.059930 4.366437 5.719426 2.563759 4.344114 3.237803 4.406597 1.811945 0.000000 4.644698 4.250501 9.100208 2.176447 2.894978 4.317754 2.828044 2.942233 5.336064 1.120657 4.264311 5.270028 2.181270 6.693653 6.573414 7.757743 2.806013 7.707836 3.237826 4.801566 2.733675 3.098433 3.339956 2.352995 0.000000 4.823598 5.478517 9.558090 2.091135 3.426456 4.571955 2.608808 4.146789 5.892399 1.108483 3.992515 6.211431 2.163262 7.089596 7.594503 8.324776 2.717999 8.546673 3.705866 4.677815 3.058155 2.298989 4.493922 3.886414 1.781961 0.000000 2.125645 5.406065 6.858152 2.752784 3.276025 2.668741 2.176827 4.417035 4.047541 4.080595 1.111507 5.178078 5.054645 4.582544 6.456128 5.982830 6.374752 6.798331 3.993532 2.388993 3.095282 2.466027 4.277126 5.141860 4.768437 4.138029 0.000000 2.063380 5.534289 7.253666 3.436765 3.887782 3.349988 2.193394 4.459194 4.489190 4.653055 1.102664 5.412687 5.946337 5.079573 6.634206 6.355565 7.169817 7.043162 4.885336 3.613763 2.468100 2.572261 3.882249 5.169467 4.967586 4.707670 1.811987 0.000000 5.302817 5.118729 8.739876 2.709122 3.241579 4.353580 4.052734 4.308272 5.391549 2.166201 4.950962 5.670384 1.107035 6.463815 6.899223 7.566157 2.188976 7.755573 2.710644 4.147819 4.744047 4.165500 5.128858 4.150756 3.090009 2.536126 4.777502 5.967792 0.000000 5.275756 3.903103 8.395047 2.872347 2.820206 4.238717 4.278519 3.284196 4.936431 2.192417 5.283050 4.768168 1.107556 6.187608 5.897255 7.095416 2.172090 6.969315 2.193403 4.437506 4.611538 4.708591 4.262499 2.845735 2.519316 3.090333 5.444061 6.277431 1.780027 0.000000 3.101126 4.650046 2.752179 5.142227 4.203382 2.727709 5.331329 4.872023 2.169041 6.531487 4.240209 3.430564 6.914193 1.098339 3.918079 2.184787 8.458382 3.448896 4.438910 2.586863 5.819360 6.188125 4.915301 5.936465 7.042980 7.179475 4.143030 4.786672 6.612707 6.623526 0.000000 5.477239 2.587297 4.584383 6.282074 4.829554 4.718124 6.909406 4.033175 3.442563 6.966013 6.797051 2.165825 7.018020 3.913510 1.093940 3.438739 8.219203 2.180565 4.762172 5.484110 6.760030 7.993038 4.347235 4.558247 6.822931 8.030495 7.333737 7.425295 7.339831 6.119799 5.011739 0.000000 6.989025 5.851080 10.818847 4.235130 4.808376 6.317866 5.216348 4.950126 7.198203 2.806665 6.610986 6.964504 2.201336 8.525594 8.107958 9.482132 1.106626 9.296203 4.561396 6.572987 5.305148 5.231594 5.648828 4.120472 2.601385 3.043544 6.862910 7.409048 3.114796 2.551709 8.919595 8.182668 0.000000 7.050259 6.741458 11.098577 4.165928 5.092855 6.421442 5.088780 5.712429 7.536547 2.831039 6.397846 7.626623 2.200864 8.744085 8.874284 9.851040 1.106166 9.908705 4.839748 6.400058 5.482906 4.810997 6.370146 5.140200 3.209230 2.539762 6.389018 7.204640 2.540711 3.101619 8.929132 9.139861 1.787139 0.000000 7.479901 6.347918 10.755801 4.720795 5.169544 6.549396 5.955951 5.665963 7.381918 3.516680 7.152325 7.258430 2.198567 8.574046 8.335909 9.505604 1.104715 9.396895 4.587504 6.550596 6.325853 5.966893 6.544494 5.029594 3.806083 3.750946 7.156703 8.086038 2.550423 2.499228 8.903518 8.477718 1.785230 1.786155 0.000000 6.093422 4.584099 2.598241 7.627092 6.183519 5.451116 8.117362 5.841662 3.937434 8.618558 7.539943 3.444637 8.691463 3.432942 2.183283 2.169383 10.054533 1.093745 6.125172 5.924666 8.155162 9.190042 6.011082 6.633371 8.704824 9.601897 7.870378 8.075563 8.745559 7.894388 4.343401 2.536393 10.210399 10.888659 10.285386 0.000000 5.318353 6.103802 0.988904 7.453591 6.354597 4.986072 7.665693 6.745024 3.951041 8.789261 6.550158 4.699060 9.041225 2.544591 4.421853 1.988318 10.569629 3.245675 6.450215 4.919568 8.042966 8.556454 6.769439 7.789505 9.226693 9.510392 6.485416 6.954421 8.742451 8.592718 2.393992 5.387323 11.003686 11.132669 10.903936 3.569313 0.000000 0.7940205 0.2298608 0.1996345 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 10731 NPrTT= 54391 LenC2= 9634 LenP2D= 31398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.92D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.905230133713 -824.003205864824 -0.097975731111 -824.180462702565 -0.177256837740 -824.185805221571 -0.005342519007 -824.192923432935 -0.007118211363 -824.193456605324 -0.000533172389 -824.193490996270 -0.000034390946 -824.193495168924 -0.000004172654 -824.193967844832 -0.000472675908 -824.193968437594 -0.000000592763 -824.193968365582 0.000000072012 -824.193968543335 -0.000000177753 -824.193968550531 -0.000000007196 -824.193968551134 -0.000000000603 -824.193968551201 -0.000000000066 -824.193968551210 -0.000000000009 -824.193968551 16 8.214498184677e+02 -4.700091119134e+03 1.666072152589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35872967e+00 6.64062959e-01 -3.71437543e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021755323 0.011713530 0.020484682 -0.007962898 -0.023068494 0.006695143 0.035216718 -0.000676867 -0.005734107 0.000582223 0.004301433 -0.004027504 0.012375687 0.007522210 -0.007202378 0.004447337 -0.016682023 -0.003441738 0.002317141 0.007346029 -0.006272954 -0.018671627 0.003880124 0.006522965 -0.002679981 0.007475927 -0.004652175 0.000601356 -0.006239454 -0.015291836 -0.013876807 0.012205784 0.005256051 0.012755582 0.000015698 -0.003548798 -0.008359567 -0.007332691 0.001791319 -0.008539061 -0.001115267 0.000830873 0.007821842 -0.005459780 0.002025179 -0.018598846 0.000668809 0.003307524 -0.005979369 -0.002077607 -0.002391671 0.007880597 -0.012176091 0.005237058 -0.003630889 -0.005085972 -0.002333373 -0.004305459 0.002486635 -0.008664435 0.000416011 0.000756095 0.013788932 -0.006950586 0.001004458 -0.002481626 0.001512759 0.008592456 0.003199534 -0.003823285 -0.005182976 -0.000024797 -0.003133621 -0.006440423 0.012965055 -0.004321550 0.004994428 -0.001168740 -0.004916669 0.001766403 -0.010234577 0.003175312 0.003596226 0.005193435 0.002987786 0.004699570 -0.004413576 0.008787307 -0.000464491 0.001145549 -0.001577422 0.006732523 -0.003405798 -0.002718400 -0.003613299 0.002859729 -0.001702286 -0.003097174 0.006551163 -0.007446967 0.002532211 -0.000660241 -0.001801637 -0.005810551 -0.003456636 0.005511640 -0.000835016 -0.000544356 0.002852308 0.013067628 -0.007902873 0.035216718 0.008229334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.211451204300 -824.211457597995 -0.000006393696 -824.211457291691 0.000000306305 -824.211457681997 -0.000000390306 -824.211457686169 -0.000000004172 -824.211457687609 -0.000000001440 -824.211457687702 -0.000000000093 -824.211457687708 -0.000000000007 -824.211457688 8 8.201886048248e+02 -4.644425514034e+03 1.639144527589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785704 -18.783991 -18.763821 -13.999228 -9.960334 -9.956504 -9.955477 -9.945923 -9.943645 -9.936691 -9.928142 -9.925385 -9.914504 -9.907117 -9.903199 -9.902314 -9.898100 -9.889240 -0.962379 -0.961217 -0.935025 -0.844964 -0.775735 -0.731232 -0.711830 -0.683522 -0.673787 -0.653187 -0.612279 -0.597377 -0.585563 -0.558885 -0.537668 -0.526279 -0.498695 -0.482345 -0.464678 -0.452062 -0.445110 -0.428239 -0.426797 -0.419541 -0.404020 -0.394013 -0.384491 -0.377762 -0.373333 -0.368575 -0.356543 -0.355852 -0.346628 -0.338726 -0.332766 -0.330014 -0.324357 -0.315016 -0.308885 -0.300670 -0.294122 -0.289458 -0.273363 -0.261140 -0.246585 -0.225991 -0.209975 -0.179889 -0.164154 -0.043930 -0.014729 0.032778 0.044853 0.056175 0.073667 0.080628 0.088194 0.091873 0.095867 0.105907 0.111478 0.121741 0.122803 0.134103 0.138650 0.143779 0.147474 0.152727 0.157250 0.164232 0.169371 0.173708 0.176435 0.177912 0.183632 0.187148 0.193659 0.200484 0.205474 0.209083 0.212159 0.217733 0.222011 0.232018 0.251652 0.258346 0.260258 0.261532 0.270329 0.276858 0.280616 0.290319 0.295423 0.305624 0.319104 0.325645 0.327078 0.338154 0.339943 0.347324 0.349454 0.358995 0.368559 0.370227 0.377800 0.383308 0.389425 0.395576 0.403017 0.408792 0.412478 0.418045 0.429830 0.433201 0.439532 0.451974 0.459694 0.463879 0.487592 0.490876 0.515612 0.528136 0.533108 0.547978 0.577220 0.579589 0.587961 0.613192 0.634419 0.649137 0.660546 0.685742 0.707380 0.720432 0.728569 0.768648 0.791021 0.814753 0.845731 0.853199 0.866177 0.872733 0.877263 0.900829 0.907113 0.932728 0.936614 0.948024 0.953132 0.977187 0.979163 0.989510 1.007294 1.019864 1.024989 1.035584 1.051852 1.069147 1.081473 1.089225 1.098726 1.106434 1.123688 1.135198 1.139782 1.156747 1.181325 1.199344 1.207188 1.215660 1.244836 1.253069 1.306369 1.336202 1.364530 1.404976 1.444457 1.536669 1.592167 1.707102 1.767083 1.838442 22.325095 22.484356 22.520207 22.542068 22.550938 22.585917 22.607559 22.623546 22.635046 22.654383 22.661613 22.697037 22.718753 22.787921 31.563836 41.521122 41.544322 41.580442 29.117096 29.116277 29.117729 22.048756 15.956909 15.957383 15.954938 15.957582 15.958200 15.957134 15.957393 15.958596 15.953403 15.953670 15.954604 15.954562 15.958136 15.957621 2.543464 2.499096 2.394156 1.824982 1.611463 1.560329 1.404775 1.701194 1.701578 1.634155 1.657343 1.571443 1.535791 1.552737 1.583287 1.455920 1.571615 1.311138 1.339256 1.287877 1.473353 1.410404 1.304683 1.091726 1.358040 1.269703 1.253706 1.328195 1.365964 1.276968 1.275317 1.458212 1.331771 1.461822 1.394085 1.384534 1.699298 1.460026 1.520625 1.559759 1.378722 1.461086 1.976571 1.990903 1.968018 1.259520 2.166292 1.794524 1.888886 1.483855 1.801402 1.589674 1.866003 1.815252 1.109644 1.440316 1.151265 1.428539 1.498038 1.555675 1.383446 1.506730 1.385438 1.147207 1.603942 1.679241 1.614485 1.380620 1.412696 1.360174 1.294430 1.247606 1.784505 1.552085 1.484307 1.557795 1.389706 1.414344 1.490343 1.493865 1.578234 1.698733 1.625078 1.504613 1.621492 1.659535 1.747504 1.510134 1.386323 1.331528 1.369647 1.329025 1.553188 1.365407 2.017903 1.567214 1.724582 1.618369 1.813594 1.917205 1.483696 1.791292 1.862871 1.988465 1.551390 1.980413 1.873318 2.033479 1.749420 2.379714 1.965659 1.940123 2.267324 2.244892 2.208291 2.087457 1.961734 2.080748 2.223460 1.946289 2.066863 1.966128 1.854292 2.167110 2.162942 1.950806 2.145381 2.522340 2.755722 2.097457 2.474075 2.256122 2.456584 2.455790 2.487681 2.433098 2.302678 2.624038 2.868859 2.949856 2.908796 2.857114 2.775058 2.733695 2.641992 2.845552 2.884177 2.869255 2.908979 2.823082 2.902979 2.930532 2.782699 2.929774 2.564572 2.926260 2.868721 2.734597 2.595033 2.673763 2.732814 2.802792 2.804762 2.966386 2.803954 2.745569 2.714497 2.730288 2.760148 2.903637 2.670647 2.756536 2.914416 2.915852 2.944872 3.028860 2.945259 3.344193 3.870628 5.123123 5.208017 5.337113 57.406686 57.407610 57.407883 57.408615 57.411823 57.406464 57.389769 57.397722 57.392780 57.380704 57.393894 57.397840 57.391085 57.383800 80.070552 105.846195 105.844889 105.840123 8.201886048248D+02 PT2466.600S 2017-04-14T07:00:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.223239 -0.217733 -0.417544 -0.075143 -0.142502 -0.251610 -0.387139 -0.386489 0.402314 -0.368257 -0.328366 0.140276 -0.394405 -0.621793 -0.366108 0.317280 -0.697342 -0.354765 0.265265 0.235337 0.198740 0.215842 0.228661 0.230585 0.179971 0.217031 0.193595 0.222147 0.226152 0.222611 0.232050 0.254515 0.209480 0.209630 0.224096 0.254331 0.352530 0.00000 -9.95650 -9.95548 -9.94592 -9.94364 -9.93669 -9.92814 -9.92539 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13247 0.85926 0.95093 0.92098 1.10105 1.06944 1.21820 0.32894 0.27327 0.39639 1.13235 0.85933 0.94675 0.90524 0.99203 1.15843 1.27159 0.19053 0.35864 0.42948 1.13231 0.85944 0.94803 0.90082 1.11789 1.10560 1.22962 0.38825 0.31239 0.44616 1.15934 0.83091 0.82070 0.77633 0.89318 0.93374 1.19615 0.05434 0.08307 0.36656 1.17431 0.81405 0.72563 0.58216 0.81933 0.88988 0.89920 0.03881 0.06801 0.10676 1.17441 0.81385 0.73385 0.64455 0.90184 0.78733 0.87003 0.07619 0.04525 0.17501 1.17431 0.81418 0.73232 0.61259 0.91891 0.82654 0.89328 0.13218 0.07736 0.18379 1.17439 0.81409 0.74329 0.64108 0.77979 0.87695 0.93206 0.11098 0.17746 0.11512 1.17428 0.81391 0.74663 0.38798 0.90069 0.88200 0.83680 -0.11563 -0.13082 0.10003 1.17436 0.81420 0.73315 0.62016 0.82672 0.88518 0.91097 0.09440 0.10962 0.16361 1.17441 0.81411 0.74520 0.61673 0.75294 0.87569 0.95860 0.05715 0.13590 0.17957 1.17439 0.81385 0.76493 0.36408 0.83092 0.88776 0.83013 -0.03799 0.08327 0.16048 1.17428 0.81427 0.72405 0.61462 0.87880 0.88583 0.89553 0.10999 0.11443 0.16521 1.17430 0.81404 0.74108 0.58432 0.90353 0.89312 0.84434 0.10942 0.23182 0.27150 1.17434 0.81408 0.74901 0.54692 0.89844 0.90158 0.82929 0.03748 0.19143 0.21675 1.17443 0.81403 0.77054 0.31465 0.80733 0.89612 0.83171 0.00171 -0.01361 0.12031 1.17425 0.81436 0.72326 0.69350 0.87189 0.91028 0.91952 0.15091 0.21151 0.21998 1.17435 0.81412 0.75016 0.55078 0.93912 0.87153 0.81403 0.13628 0.10845 0.18201 0.51528 0.22890 0.51348 0.25905 0.51215 0.29137 0.51322 0.27865 0.51170 0.26238 0.51718 0.25708 0.51308 0.31251 0.51534 0.28261 0.51259 0.29785 0.51537 0.26591 0.51178 0.27204 0.51578 0.27354 0.51307 0.25295 0.51169 0.23722 0.51026 0.28067 0.51075 0.27948 0.51077 0.26606 0.51124 0.23581 0.48580 0.16249 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.250936 -0.244365 -0.440500 -0.114320 -0.118141 -0.222315 -0.365466 -0.365210 0.404128 -0.332346 -0.310305 0.128169 -0.377006 -0.567476 -0.359323 0.282791 -0.689464 -0.340823 0.255815 0.227471 0.196478 0.208127 0.225925 0.225744 0.174413 0.202050 0.189558 0.218718 0.216183 0.210680 0.233977 0.251086 0.209074 0.209768 0.223179 0.252949 0.351711 0.00000 -1.43104353e+00 6.60970610e-01 -4.26068430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6373 1.6800 -1.0830 4.1504 -106.1661 -102.9386 -106.9174 1.8949 -4.9247 -4.0208 -0.8254 2.4021 -1.5767 1.8949 -4.9247 -4.0208 -27.9024 23.9413 -4.2622 20.0235 18.1979 -0.2096 14.6152 9.5357 -7.6620 -26.9729 -5782.8747 -1346.0293 -519.3344 -19.4211 -2.1631 -87.2559 -12.4699 -38.6242 -13.8191 -1014.3672 -989.1087 -305.2019 -91.1789 -29.7596 18.2337 0 -824.2114577 6.352E-9 1.499E-5 -0.6136732,1.7859177,-1.1722444,1.4087764,-3.6613994,-2.9893928 C01 [X(C14H19N1O3)] -1.4310435 0.6609706 -0.4260684 @ -0.000013402 -0.000029549 -0.000026112 -0.000038949 -0.000006485 0.000009184 0.000030024 -0.000009001 -0.000011623 0.000011211 -0.000011869 -0.000015930 0.000007789 0.000002983 0.000001664 0.000010005 0.000039238 0.000047051 -0.000012192 0.000020104 0.000030367 0.000018751 -0.000044007 0.000005320 0.000009054 0.000020999 -0.000010988 -0.000020133 -0.000013040 -0.000015081 0.000018331 0.000014143 0.000024955 0.000047769 -0.000011950 -0.000012720 -0.000017130 0.000004065 -0.000002850 -0.000011009 -0.000003307 0.000004738 -0.000021346 0.000001091 -0.000010151 -0.000033042 0.000007223 0.000016093 0.000005137 -0.000002538 -0.000007446 0.000011041 0.000003905 -0.000008320 -0.000005012 0.000002213 -0.000005126 -0.000009004 0.000003565 -0.000001916 -0.000003759 -0.000010837 0.000006871 -0.000000360 -0.000005447 0.000007304 0.000000822 0.000001002 -0.000005429 0.000001854 -0.000006945 -0.000012386 -0.000000870 -0.000013376 -0.000001533 -0.000001909 0.000005733 0.000012214 -0.000008130 -0.000006324 0.000012501 0.000003414 -0.000008103 0.000023106 0.000006261 0.000007860 -0.000006116 0.000012219 0.000006816 -0.000012193 -0.000000419 0.000008554 0.000008868 0.000002466 -0.000007457 -0.000013661 0.000003080 -0.000003149 -0.000011867 0.000003118 0.000009789 -0.000004953 -0.000001507 0.000008850 -0.000016313 0.000001834 0.000001357 -0.000010115 -0.000006006 0.000023893 0.000012596 230.15469999999988 AuxInfo=1/0/N:17,13,18,15,10,7,11,14,8,16,9,5,12,6,4,3,1,2/CRV:3.3,4.3,8.3,10.3,11.3,13.3/rA:37OOONCCCCC3CCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s5;s6;s4;s1s7;s2s9;s10;s9;s12;s3s14;s13;s15s16;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000005117 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:17,13,18,15,10,7,11,14,8,16,9,5,12,6,4,3,1,2/CRV:3.3,4.3,8.3,10.3,11.3,13.3/rA:37OOONCCCCC3CCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s5;s6;s4;s1s7;s2s9;s10;s9;s12;s3s14;s13;s15s16;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30651.inp" -scrdir="/scratch/" chk=000005117-Freq.chk nprocshared=4 mem=3GB #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 000005117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000043 0.022979 0.008209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.018770e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.8808813253 218 508 218 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:17,13,18,15,10,7,11,14,8,16,9,5,12,6,4,3,1,2/CRV:3.3,4.3,8.3,10.3,11.3,13.3/rA:37OOONCCCCC3CCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s5;s6;s4;s1s7;s2s9;s10;s9;s12;s3s14;s13;s15s16;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.781885 0.000000 5.465132 5.635197 0.000000 2.885538 3.834490 7.487990 0.000000 2.496145 2.485650 6.258621 1.484618 0.000000 1.489716 2.971887 5.022160 2.486874 1.546755 0.000000 2.477550 4.540009 7.787009 1.482989 2.484481 2.899673 0.000000 3.060054 1.482569 6.460705 2.568692 1.550854 2.505999 3.172410 0.000000 2.427823 2.488495 3.767025 3.826807 2.524771 1.514044 4.282236 2.823561 0.000000 4.316556 4.419740 8.751363 1.484704 2.515995 3.854702 2.475095 3.149524 5.037756 0.000000 1.475403 4.791564 6.803768 2.470406 2.894048 2.421978 1.535330 3.711292 3.742422 3.812981 0.000000 3.416225 1.411619 4.227198 4.295527 2.838598 2.553796 4.888691 2.431913 1.419266 5.216431 4.694772 0.000000 5.286237 4.664254 8.949839 2.537737 3.051105 4.428385 3.856438 3.762382 5.406336 1.542381 4.985633 5.463014 0.000000 3.141486 3.757171 2.481272 5.012649 3.834559 2.540958 5.338815 4.230802 1.416007 6.309007 4.470093 2.439609 6.630712 0.000000 4.625588 2.402060 3.700118 5.705270 4.238104 3.853612 6.282623 3.710832 2.461602 6.574235 5.994949 1.415163 6.700440 2.819777 0.000000 4.417756 4.227340 1.410964 6.259165 4.957572 3.840604 6.632094 5.070292 2.455604 7.467998 5.812698 2.817677 7.682482 1.410050 2.438864 0.000000 6.723123 5.898094 10.452805 3.887314 4.530234 5.951619 5.005440 5.008390 6.909713 2.551847 6.293665 6.846752 1.544369 8.157477 8.027362 9.171290 0.000000 5.035160 3.701909 2.405725 6.551989 5.121783 4.357648 7.038433 4.864974 2.843870 7.583167 6.469251 2.445094 7.712273 2.449433 1.405268 1.415877 9.112662 0.000000 3.425020 2.620006 6.306456 2.110492 1.106702 2.151009 3.412299 2.157192 2.799826 2.737428 3.835391 2.964061 2.658929 4.017347 4.229134 5.024102 4.156922 5.110692 0.000000 2.113523 3.896434 5.117487 2.745693 2.171996 1.111999 3.254841 3.464839 2.176260 4.102898 2.630963 3.377484 4.498299 2.752717 4.559457 4.116008 6.029241 4.856624 2.425812 0.000000 2.789590 4.390278 8.073454 2.177726 2.866361 3.394172 1.117417 2.972793 4.549429 2.835288 2.177030 4.911603 4.308828 5.684687 6.251078 6.866988 5.326189 7.114207 3.882111 4.019464 0.000000 3.426189 5.581528 8.746954 2.109947 3.416986 3.867515 1.107365 4.180663 5.313111 2.651211 2.167811 5.966532 4.044531 6.306518 7.368081 7.639488 4.970656 8.105495 4.200166 4.010249 1.791178 0.000000 2.690945 2.115821 6.524029 2.925944 2.202564 2.710598 2.981020 1.107504 3.041556 3.656503 3.369632 2.790828 4.581657 4.337635 3.990910 5.184040 5.778916 5.047438 3.084433 3.772743 2.495942 4.025689 0.000000 4.035716 2.055881 7.464037 2.841351 2.217834 3.491364 3.557312 1.101264 3.869173 2.863533 4.442620 3.311190 3.367941 5.281276 4.454361 6.059930 4.366436 5.719427 2.563759 4.344115 3.237804 4.406597 1.811946 0.000000 4.644698 4.250501 9.100209 2.176447 2.894978 4.317754 2.828044 2.942233 5.336064 1.120657 4.264311 5.270029 2.181269 6.693653 6.573414 7.757743 2.806013 7.707837 3.237826 4.801566 2.733676 3.098433 3.339956 2.352995 0.000000 4.823598 5.478517 9.558091 2.091136 3.426455 4.571955 2.608809 4.146789 5.892399 1.108482 3.992515 6.211431 2.163262 7.089597 7.594503 8.324776 2.717999 8.546673 3.705866 4.677815 3.058156 2.298990 4.493922 3.886414 1.781961 0.000000 2.125645 5.406065 6.858153 2.752784 3.276026 2.668742 2.176826 4.417035 4.047541 4.080595 1.111507 5.178079 5.054645 4.582544 6.456129 5.982830 6.374752 6.798332 3.993533 2.388993 3.095282 2.466027 4.277126 5.141861 4.768437 4.138029 0.000000 2.063380 5.534288 7.253666 3.436765 3.887782 3.349988 2.193393 4.459194 4.489190 4.653055 1.102664 5.412687 5.946337 5.079573 6.634205 6.355564 7.169817 7.043163 4.885336 3.613764 2.468099 2.572261 3.882249 5.169467 4.967585 4.707670 1.811987 0.000000 5.302816 5.118729 8.739876 2.709122 3.241578 4.353579 4.052734 4.308272 5.391549 2.166201 4.950962 5.670384 1.107036 6.463815 6.899223 7.566156 2.188977 7.755573 2.710644 4.147819 4.744047 4.165500 5.128858 4.150756 3.090009 2.536126 4.777501 5.967791 0.000000 5.275756 3.903103 8.395048 2.872348 2.820206 4.238717 4.278519 3.284196 4.936431 2.192417 5.283050 4.768168 1.107557 6.187609 5.897255 7.095416 2.172090 6.969315 2.193403 4.437506 4.611539 4.708591 4.262498 2.845735 2.519316 3.090333 5.444061 6.277431 1.780027 0.000000 3.101126 4.650046 2.752179 5.142226 4.203382 2.727710 5.331329 4.872023 2.169041 6.531487 4.240210 3.430564 6.914193 1.098339 3.918079 2.184787 8.458382 3.448896 4.438910 2.586862 5.819360 6.188124 4.915301 5.936465 7.042980 7.179475 4.143030 4.786672 6.612706 6.623527 0.000000 5.477239 2.587297 4.584383 6.282074 4.829554 4.718124 6.909405 4.033174 3.442563 6.966014 6.797051 2.165825 7.018020 3.913510 1.093940 3.438739 8.219202 2.180566 4.762172 5.484110 6.760030 7.993037 4.347235 4.558247 6.822931 8.030495 7.333737 7.425294 7.339830 6.119799 5.011739 0.000000 6.989025 5.851080 10.818847 4.235131 4.808376 6.317865 5.216349 4.950126 7.198204 2.806665 6.610986 6.964505 2.201335 8.525594 8.107958 9.482132 1.106625 9.296204 4.561396 6.572987 5.305149 5.231595 5.648829 4.120472 2.601385 3.043544 6.862911 7.409048 3.114796 2.551709 8.919595 8.182668 0.000000 7.050258 6.741457 11.098576 4.165928 5.092854 6.421441 5.088780 5.712428 7.536547 2.831038 6.397845 7.626623 2.200863 8.744084 8.874283 9.851039 1.106166 9.908705 4.839747 6.400057 5.482906 4.810996 6.370145 5.140199 3.209229 2.539761 6.389018 7.204639 2.540711 3.101619 8.929132 9.139860 1.787139 0.000000 7.479901 6.347918 10.755801 4.720796 5.169544 6.549395 5.955952 5.665963 7.381918 3.516681 7.152325 7.258431 2.198567 8.574047 8.335909 9.505604 1.104715 9.396895 4.587504 6.550596 6.325854 5.966893 6.544494 5.029594 3.806083 3.750946 7.156703 8.086038 2.550424 2.499228 8.903518 8.477718 1.785230 1.786155 0.000000 6.093422 4.584099 2.598242 7.627092 6.183520 5.451117 8.117362 5.841662 3.937434 8.618559 7.539943 3.444637 8.691463 3.432943 2.183284 2.169384 10.054534 1.093745 6.125173 5.924666 8.155162 9.190042 6.011082 6.633372 8.704824 9.601897 7.870379 8.075563 8.745559 7.894388 4.343402 2.536393 10.210399 10.888659 10.285386 0.000000 5.318353 6.103802 0.988904 7.453590 6.354598 4.986072 7.665693 6.745024 3.951041 8.789262 6.550159 4.699060 9.041225 2.544591 4.421854 1.988318 10.569629 3.245675 6.450215 4.919568 8.042966 8.556454 6.769440 7.789506 9.226693 9.510392 6.485416 6.954421 8.742450 8.592718 2.393992 5.387323 11.003686 11.132669 10.903936 3.569313 0.000000 C14H19NO3 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 0 230.15469999999988 AuxInfo=1/0/N:17,13,18,15,10,7,11,14,8,16,9,5,12,6,4,3,1,2/CRV:3.3,4.3,8.3,10.3,11.3,13.3/rA:37OOONCCCCC3CCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s5;s6;s4;s1s7;s2s9;s10;s9;s12;s3s14;s13;s15s16;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7940204 0.2298607 0.1996345 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= 10731 NPrTT= 54391 LenC2= 9634 LenP2D= 31398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.92D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.945642966342 -824.030206407676 -0.084563441334 -824.194712882113 -0.164506474437 -824.201176918741 -0.006464036629 -824.210485808526 -0.009308889785 -824.211065507831 -0.000579699305 -824.211107012285 -0.000041504454 -824.211113030491 -0.000006018206 -824.211440977466 -0.000327946975 -824.211441520252 -0.000000542786 -824.211441448598 0.000000071654 -824.211441633759 -0.000000185160 -824.211441644138 -0.000000010380 -824.211441644702 -0.000000000564 -824.211441644790 -0.000000000088 -824.211441644812 -0.000000000022 -824.211441645 16 8.201887218171e+02 -4.644425621155e+03 1.639144576367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186766. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.16D+02 7.50D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.04D+02 2.36D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 4.25D-01 4.89D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.38D-04 1.97D-03. 69 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.37D-08 1.13D-05. 4 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.16D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.04D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 519 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.669 -6.456 158.827 -12.728 -14.339 119.911 346.820 -12.091 288.943 -32.486 -50.835 218.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2690.900S 2017-04-14T07:11:53.000+02:00 -18.78570 -18.78399 -18.76382 -13.99923 -9.96033 -9.95650 -9.95548 -9.94592 -9.94364 -9.93669 -9.92814 -9.92539 -9.91450 -9.90712 -9.90320 -9.90231 -9.89810 -9.88924 -0.96238 -0.96122 -0.93502 -0.84497 -0.77574 -0.73123 -0.71183 -0.68352 -0.67379 -0.65319 -0.61228 -0.59738 -0.58556 -0.55888 -0.53767 -0.52628 -0.49869 -0.48234 -0.46468 -0.45206 -0.44511 -0.42824 -0.42680 -0.41954 -0.40402 -0.39401 -0.38449 -0.37776 -0.37333 -0.36857 -0.35654 -0.35585 -0.34663 -0.33873 -0.33277 -0.33001 -0.32436 -0.31502 -0.30888 -0.30067 -0.29412 -0.28946 -0.27336 -0.26114 -0.24658 -0.22599 -0.20997 -0.17989 -0.16415 -0.04393 -0.01473 0.03278 0.04485 0.05618 0.07367 0.08063 0.08819 0.09187 0.09587 0.10591 0.11148 0.12174 0.12280 0.13411 0.13865 0.14379 0.14747 0.15273 0.15725 0.16423 0.16937 0.17371 0.17644 0.17791 0.18363 0.18715 0.19366 0.20049 0.20547 0.20909 0.21216 0.21773 0.22201 0.23202 0.25165 0.25835 0.26026 0.26152 0.27033 0.27686 0.28062 0.29032 0.29542 0.30562 0.31911 0.32564 0.32708 0.33816 0.33994 0.34733 0.34945 0.35900 0.36855 0.37024 0.37780 0.38331 0.38942 0.39558 0.40303 0.40879 0.41249 0.41804 0.42983 0.43320 0.43953 0.45198 0.45970 0.46388 0.48760 0.49090 0.51562 0.52815 0.53312 0.54799 0.57723 0.57959 0.58798 0.61319 0.63442 0.64914 0.66055 0.68575 0.70739 0.72043 0.72858 0.76866 0.79104 0.81476 0.84573 0.85320 0.86618 0.87275 0.87727 0.90083 0.90712 0.93274 0.93663 0.94803 0.95313 0.97719 0.97916 0.98950 1.00730 1.01987 1.02499 1.03559 1.05186 1.06916 1.08147 1.08922 1.09872 1.10644 1.12370 1.13521 1.13978 1.15674 1.18132 1.19934 1.20718 1.21566 1.24483 1.25306 1.30636 1.33619 1.36453 1.40497 1.44446 1.53668 1.59217 1.70710 1.76708 1.83844 22.32510 22.48436 22.52021 22.54207 22.55094 22.58592 22.60756 22.62355 22.63505 22.65439 22.66161 22.69704 22.71875 22.78792 31.56384 41.52112 41.54433 41.58044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.250946 -0.244370 -0.440501 -0.114219 -0.118203 -0.222212 -0.365546 -0.365254 0.404054 -0.332424 -0.310261 0.128185 -0.377004 -0.567480 -0.359291 0.282811 -0.689407 -0.340851 0.255817 0.227459 0.196490 0.208123 0.225950 0.225750 0.174422 0.202066 0.189550 0.218706 0.216184 0.210685 0.233987 0.251081 0.209057 0.209753 0.223173 0.252958 0.351710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.250946 -0.244370 -0.088792 -0.114219 0.137614 0.005247 0.039068 0.086446 0.404054 0.044063 0.097995 0.128185 0.049864 -0.333493 -0.108210 0.282811 -0.047424 -0.087892 0.00000 -1.40726955e+00 7.08278437e-01 -4.29443327e-01 2.20669278e+02 -6.45628406e+00 1.58827085e+02 -1.27278894e+01 -1.43388921e+01 1.19911361e+02 -11.8372 -4.5593 -0.0002 0.0002 0.0006 8.2448 33.8267 53.0130 77.1726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6569 52.9574 77.1517 88.8021 120.4457 150.5476 152.5643 192.6910 212.8332 229.7298 233.3743 268.0221 307.7695 317.2939 321.1830 324.6562 368.6967 376.8375 406.2711 426.6559 452.9513 464.3139 489.0482 531.4759 567.5744 590.9480 653.2700 673.2512 713.0166 716.8715 754.7009 773.8230 814.6177 822.3459 830.1196 858.4400 875.6061 883.4482 910.3835 923.7364 943.9882 949.3139 967.7262 993.5468 1025.9314 1047.3535 1052.2585 1083.9672 1097.2007 1104.5694 1113.2277 1130.0598 1132.0715 1143.7201 1166.1950 1180.7517 1193.1977 1217.0916 1221.4954 1246.9543 1252.1231 1259.3681 1266.7880 1294.7527 1305.0460 1311.1708 1311.4125 1319.2291 1332.9782 1352.0349 1362.9148 1373.6146 1386.7191 1395.9371 1397.4080 1436.6160 1447.2691 1460.5697 1468.0330 1475.4836 1480.0979 1482.1364 1490.8060 1493.8864 1606.4553 1627.2809 2847.2802 2882.7862 2948.5985 2955.0671 2975.2805 2982.9750 2996.5045 2996.8496 3014.4386 3017.9654 3038.5680 3072.4231 3079.0698 3081.2282 3096.0687 3112.6242 3157.4816 3178.7288 3587.5881 4.9228 3.7519 1.6655 3.6226 3.9097 4.2352 4.2995 2.6122 2.9044 2.6244 1.3512 3.5006 4.6368 2.5620 1.4231 2.2670 4.9875 3.6490 5.1402 3.8781 3.9030 3.3023 5.5880 3.0611 4.0104 4.3941 5.8747 2.6443 4.0064 4.8131 1.1130 4.9417 1.9899 1.9951 1.9612 2.0770 2.4918 1.3914 1.9354 2.7083 3.0053 1.3510 5.7506 2.6397 3.2949 2.7650 2.5500 2.0636 2.2214 1.9750 2.3907 1.8317 1.7327 2.2748 1.3419 2.2090 1.9911 1.1834 1.3570 1.2502 1.6443 1.3886 1.7773 1.2516 1.2479 1.5593 1.2367 1.4865 1.4776 1.3936 1.2778 1.4118 1.4187 2.7317 1.7850 3.2742 1.0976 1.1811 1.0899 1.0638 1.0421 1.0702 2.6489 1.1114 7.2716 7.0683 1.0709 1.0699 1.0835 1.0666 1.0360 1.0630 1.0765 1.0728 1.0829 1.0872 1.1012 1.1012 1.0992 1.0974 1.1013 1.0916 1.0881 1.0974 1.0660 0.0033 0.0062 0.0058 0.0168 0.0334 0.0566 0.0590 0.0571 0.0775 0.0816 0.0434 0.1482 0.2588 0.1520 0.0865 0.1408 0.3995 0.3053 0.4999 0.4159 0.4718 0.4195 0.7874 0.5094 0.7612 0.9041 1.4771 0.7062 1.2001 1.4573 0.3735 1.7434 0.7780 0.7949 0.7963 0.9018 1.1256 0.6398 0.9451 1.3616 1.5779 0.7173 3.1730 1.5352 2.0433 1.7870 1.6635 1.4286 1.5756 1.4197 1.7456 1.3782 1.3083 1.7532 1.0752 1.8145 1.6702 1.0328 1.1930 1.1453 1.5189 1.2976 1.6805 1.2362 1.2522 1.5794 1.2531 1.5243 1.5469 1.5010 1.3985 1.5694 1.6074 3.1362 2.0536 3.9814 1.3545 1.4845 1.3839 1.3645 1.3451 1.3851 3.4686 1.4613 11.0565 11.0279 5.1149 5.2384 5.5501 5.4874 5.4032 5.5732 5.6948 5.6770 5.7974 5.8344 5.9903 6.1249 6.1401 6.1388 6.2198 6.2310 6.3913 6.5333 8.0840 0.5828 0.1631 0.0452 0.4948 0.2582 1.6102 0.7917 4.1520 5.8430 2.1706 0.3011 0.4200 4.5020 30.6193 110.6558 3.2118 9.6155 3.4901 4.9563 16.4947 5.1117 10.7080 3.6778 1.6184 4.8956 5.9983 5.2579 11.2068 2.2026 31.2751 4.9425 10.5648 2.3422 1.9218 86.4337 3.7089 14.2448 3.6139 5.1302 21.5251 11.2925 0.4272 81.4363 3.8188 57.2493 17.1159 3.7684 7.1608 13.3909 35.8418 71.4265 6.1223 192.7171 7.9056 74.2516 25.9328 36.8351 7.7900 49.9013 9.2225 2.4000 12.0708 7.1412 18.5206 10.8151 1.9431 4.6118 2.6177 8.3760 10.9373 1.0033 3.4363 0.4238 11.3251 29.1414 143.8958 6.3022 7.6866 4.7744 2.2372 13.3733 3.4377 125.6473 9.2340 0.0324 7.2787 75.9132 93.3889 25.4770 80.1148 42.5559 10.7017 57.6863 8.3302 66.1456 38.7505 11.2334 73.8413 42.5290 36.6370 24.0701 12.7156 4.2374 7.1029 35.5551 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.00 -0.05 -0.06 -0.09 -0.19 0.06 0.10 0.22 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