Gaussian 09 GINC-KIMIK2161 CBGUSER 000112697 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:12,14,11,9,7,8,10,4,5,13,3,6,2,1/E:(5,6)(8,9)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s6;s10;s11;s1s2;s13;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1662.inp" -scrdir="/scratch/" chk=000112697.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000112697 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 16 16 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 15.9949146 15.9949146 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 6 13 13 4 5 6 15 7 16 17 8 18 19 10 20 9 21 22 9 23 24 25 26 11 27 28 12 29 30 31 32 33 14 34 35 36 1.4236 1.3668 1.2236 1.5346 1.5347 1.5276 1.0963 1.527 1.0973 1.0938 1.527 1.0962 1.0977 1.5303 1.0986 1.5255 1.0959 1.0971 1.5254 1.097 1.0959 1.0958 1.097 1.5312 1.0951 1.092 1.5207 1.0954 1.0936 1.0945 1.0948 1.0947 1.4987 1.093 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 6 3 3 3 7 7 16 3 3 3 8 8 18 1 1 1 3 3 10 4 4 4 9 9 21 5 5 5 9 9 23 7 7 7 8 8 25 6 6 6 11 11 27 10 10 10 12 12 29 11 11 11 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 13 5 6 15 6 15 15 7 16 17 16 17 17 8 18 19 18 19 19 3 10 20 10 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 115.7311 110.8563 110.6808 109.1129 110.681 105.1514 110.2115 111.6624 110.1383 111.4808 109.3051 106.8568 107.2395 111.6681 110.7781 109.8959 108.3493 109.156 106.8546 108.523 110.2912 108.2885 111.3599 109.093 109.2229 111.6518 109.666 109.4441 109.6137 109.426 106.922 111.6569 109.4555 109.6357 109.4506 109.6102 106.9143 111.576 109.6801 109.4139 109.6884 109.4236 106.9457 111.9258 110.7591 112.8099 109.6128 107.9787 103.3744 111.4295 110.8039 111.2327 108.6578 106.9946 107.553 110.2946 111.0221 111.0044 108.0675 108.0138 108.3292 126.125 109.8156 124.0593 109.81 109.7723 109.3755 110.6595 108.5802 108.6114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 3 3 3 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 6 6 6 13 13 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 3 10 20 2 14 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 10 20 1 10 20 1 10 20 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 11 27 28 11 27 28 11 27 28 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 177.6474 -60.1159 59.3495 -0.0103 179.9658 54.6199 -67.0171 174.0663 177.8345 56.1975 -62.7191 -60.7234 177.6396 58.723 -54.6087 -175.4764 66.6762 -177.8231 61.3091 -56.5383 63.1775 -57.6902 -175.5376 -176.8352 61.5809 -59.0483 -53.5193 -175.1031 64.2677 62.373 -59.2109 -179.8401 -54.7938 -176.4891 66.513 67.3235 -54.3719 -171.3698 -176.9382 61.3665 -55.6314 54.7713 -66.5776 176.4447 177.0437 55.6948 -61.2829 -66.9418 171.7093 54.7316 -58.8978 178.4507 63.1243 61.6521 -60.9995 -176.3259 -177.7951 59.5534 -55.773 54.4646 176.2136 -66.7692 176.1901 -62.0609 54.9563 -66.8527 54.8964 171.9135 -54.453 -176.1973 66.7751 66.8987 -54.8455 -171.8731 -176.1412 62.1146 -54.913 178.2601 57.1445 -62.442 -58.4387 -179.5544 60.8591 53.5115 -67.6042 172.8093 179.5612 59.8017 -60.7579 -58.0787 -177.8382 61.6023 57.7734 -61.9861 177.4544 60.6173 -61.2524 179.6748 -119.4059 118.7244 -0.3484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7745 LenP2D= 25615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.11D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00353 0.00435 0.00502 0.00513 0.00550 0.00585 0.00678 0.00827 0.01901 0.01959 0.02343 0.03325 0.03627 0.03659 0.03705 0.03731 0.03943 0.04200 0.04277 0.04736 0.04744 0.04827 0.04862 0.04905 0.04908 0.05068 0.05538 0.05547 0.05594 0.05628 0.06037 0.06540 0.07269 0.07416 0.08063 0.08138 0.08184 0.08205 0.08248 0.08288 0.08388 0.08487 0.08734 0.08803 0.12061 0.12144 0.12157 0.12485 0.14523 0.15797 0.15927 0.15984 0.16000 0.16090 0.16145 0.16492 0.17659 0.18487 0.20560 0.20758 0.21643 0.22384 0.23470 0.25290 0.26710 0.27757 0.28324 0.28444 0.29195 0.29407 0.29627 0.29783 0.29985 0.30345 0.31209 0.32963 0.33931 0.33955 0.33968 0.34015 0.34019 0.34058 0.34080 0.34127 0.34142 0.34155 0.34181 0.34206 0.34260 0.34271 0.34296 0.34350 0.34434 0.34495 0.34502 0.34535 0.34618 0.36501 0.38266 0.54215 0.90783 RFO step: Lambda=-6.93670063D-08. 1 2 0.00055405 0.00000037 0.00000034 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 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 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 2.85952 2.63824 2.36837 2.93566 2.93161 2.91744 2.09833 2.92533 2.09952 2.09172 2.92212 2.08898 2.10037 2.91425 2.09534 2.92160 2.09279 2.09764 2.92222 2.09767 2.09269 2.09244 2.09760 2.92061 2.09480 2.09276 2.91754 2.09218 2.09393 2.08914 2.09150 2.09056 2.86374 2.08576 2.08628 2.07774 2.04484 1.92390 1.93607 1.88948 1.93462 1.88709 1.89112 1.95117 1.90372 1.92769 1.90549 1.90929 1.86430 1.95707 1.90990 1.89813 1.92579 1.90442 1.86607 1.84599 1.88453 1.86265 2.04030 1.92104 1.90060 1.94929 1.91532 1.90393 1.92598 1.90393 1.86322 1.94264 1.90788 1.91734 1.90574 1.92587 1.86253 1.93364 1.92447 1.90542 1.92789 1.90504 1.86593 2.01237 1.89044 1.87954 1.91431 1.91193 1.84791 1.95578 1.90399 1.91953 1.91712 1.90622 1.85869 1.94440 1.94008 1.93735 1.88070 1.88159 1.87687 2.15890 1.92506 2.19922 1.92353 1.92157 1.91491 1.87225 1.91669 1.91450 2.57471 -1.51173 0.52917 -0.00969 3.13476 0.94957 -1.15942 3.07988 3.09913 0.99014 -1.05375 -1.11127 3.06292 1.01903 -0.95606 -3.09890 1.15159 -3.10647 1.03388 -0.99881 1.10625 -1.03659 -3.06928 3.07986 0.98218 -1.19750 -1.05996 3.12555 0.94587 1.00806 -1.08961 3.01390 -0.96753 -3.10913 1.13844 1.14043 -1.00117 -3.03678 -3.10836 1.03322 -1.00239 0.97347 -1.13314 3.11183 3.10729 1.00069 -1.03753 -1.13054 3.04603 1.00782 -1.11255 3.01883 1.02771 0.96455 -1.18726 3.10481 -3.12870 1.00267 -0.98844 0.96486 3.10459 -1.13360 3.10036 -1.04309 1.00191 -1.14111 0.99862 3.04362 -0.96422 -3.10196 1.13446 1.14365 -0.99409 -3.04086 -3.09765 1.04779 -0.99897 3.03625 0.90944 -1.12314 -1.10781 3.04856 1.01598 0.91337 -1.21344 3.03716 3.13372 1.03590 -1.05236 -1.03018 -3.12801 1.06692 1.00231 -1.09551 3.09942 0.99865 -1.06325 3.11128 -2.14000 2.08128 -0.02737 -0.00015 0.00003 0.00004 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 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 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00000 -0.00001 -0.00018 -0.00001 0.00004 0.00002 -0.00001 0.00006 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00009 -0.00003 0.00003 0.00008 -0.00001 0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00005 0.00005 0.00003 0.00002 0.00003 -0.00001 0.00003 0.00005 -0.00002 -0.00007 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 -0.00006 0.00001 -0.00001 0.00002 0.00001 -0.00003 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-0.00004 -0.00008 -0.00009 -0.00007 -0.00004 -0.00005 -0.00003 -0.00017 -0.00009 -0.00011 -0.00028 -0.00019 -0.00021 -0.00043 0.00005 0.00002 0.00000 -0.00003 0.00010 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00008 0.00002 0.00002 -0.00006 0.00020 -0.00003 0.00014 0.00001 -0.00009 0.00003 -0.00006 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00001 0.00001 0.00009 -0.00002 -0.00004 -0.00002 -0.00002 0.00002 0.00005 0.00019 -0.00011 -0.00003 -0.00008 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00008 -0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00011 0.00005 -0.00001 -0.00001 0.00010 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00007 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00003 -0.00005 0.00002 -0.00006 0.00006 0.00000 -0.00018 -0.00026 -0.00024 0.00038 0.00035 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00007 -0.00008 -0.00009 -0.00016 -0.00018 -0.00019 -0.00006 -0.00007 -0.00008 -0.00005 -0.00007 0.00016 -0.00006 -0.00007 0.00016 -0.00011 -0.00013 0.00010 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00001 0.00009 0.00014 0.00014 0.00018 0.00023 0.00024 0.00012 0.00017 0.00017 -0.00033 -0.00028 -0.00028 -0.00033 -0.00029 -0.00028 -0.00053 -0.00049 -0.00048 0.00003 0.00004 0.00004 0.00005 0.00006 0.00006 0.00003 0.00005 0.00004 -0.00005 -0.00007 -0.00006 -0.00010 -0.00012 -0.00011 -0.00013 -0.00016 -0.00014 0.00020 0.00020 0.00027 0.00018 0.00018 0.00025 0.00021 0.00021 0.00028 0.00006 0.00005 0.00006 0.00007 0.00005 0.00007 0.00000 -0.00001 0.00001 -0.00110 -0.00101 -0.00100 -0.00114 -0.00104 -0.00103 -0.00061 0.00004 0.00005 0.00002 -0.00004 0.00016 0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00002 0.00003 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00001 0.00003 -0.00005 0.00024 -0.00002 0.00005 -0.00001 -0.00006 0.00011 -0.00007 0.00001 -0.00005 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00007 -0.00007 0.00001 0.00001 0.00000 0.00005 0.00004 0.00022 -0.00005 -0.00006 -0.00016 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00005 -0.00005 -0.00011 -0.00004 0.00014 0.00013 -0.00006 0.00001 0.00001 0.00002 0.00010 -0.00008 0.00003 -0.00003 -0.00006 0.00002 0.00002 0.00002 0.00001 -0.00006 0.00005 -0.00003 -0.00011 0.00002 -0.00008 0.00014 0.00005 -0.00053 -0.00054 -0.00059 0.00008 -0.00005 0.00001 0.00001 0.00003 -0.00004 -0.00004 -0.00002 -0.00010 -0.00010 -0.00008 -0.00007 -0.00011 -0.00011 -0.00008 -0.00013 -0.00012 -0.00003 -0.00008 -0.00007 -0.00004 -0.00009 0.00022 -0.00007 -0.00012 0.00019 -0.00001 -0.00006 0.00025 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00009 0.00010 0.00011 0.00017 0.00018 0.00019 0.00018 0.00019 0.00021 -0.00038 -0.00025 -0.00032 -0.00033 -0.00020 -0.00027 -0.00058 -0.00045 -0.00052 -0.00004 -0.00008 -0.00007 -0.00004 -0.00008 -0.00007 -0.00002 -0.00006 -0.00006 -0.00003 0.00001 0.00000 -0.00005 -0.00002 -0.00003 -0.00006 -0.00003 -0.00004 0.00035 0.00036 0.00045 0.00021 0.00023 0.00031 0.00042 0.00043 0.00052 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00004 -0.00006 -0.00002 -0.00128 -0.00110 -0.00110 -0.00141 -0.00123 -0.00124 2.85891 2.63828 2.36842 2.93567 2.93156 2.91760 2.09837 2.92536 2.09955 2.09171 2.92210 2.08899 2.10038 2.91428 2.09537 2.92160 2.09279 2.09765 2.92224 2.09768 2.09269 2.09245 2.09759 2.92056 2.09478 2.09279 2.91755 2.09219 2.09396 2.08912 2.09151 2.09056 2.86369 2.08577 2.08630 2.07769 2.04509 1.92388 1.93612 1.88946 1.93456 1.88720 1.89105 1.95118 1.90367 1.92769 1.90551 1.90930 1.86431 1.95706 1.90996 1.89806 1.92580 1.90443 1.86607 1.84603 1.88457 1.86287 2.04024 1.92098 1.90044 1.94930 1.91530 1.90391 1.92601 1.90393 1.86323 1.94264 1.90786 1.91736 1.90574 1.92588 1.86252 1.93362 1.92447 1.90543 1.92787 1.90507 1.86593 2.01232 1.89039 1.87943 1.91427 1.91206 1.84804 1.95571 1.90400 1.91954 1.91714 1.90632 1.85861 1.94443 1.94005 1.93729 1.88071 1.88162 1.87688 2.15892 1.92500 2.19927 1.92350 1.92145 1.91493 1.87217 1.91684 1.91455 2.57419 -1.51227 0.52858 -0.00960 3.13472 0.94958 -1.15941 3.07991 3.09909 0.99010 -1.05377 -1.11138 3.06282 1.01895 -0.95613 -3.09902 1.15148 -3.10654 1.03375 -0.99894 1.10622 -1.03666 -3.06935 3.07981 0.98209 -1.19728 -1.06004 3.12542 0.94606 1.00805 -1.08968 3.01414 -0.96749 -3.10912 1.13847 1.14043 -1.00120 -3.03680 -3.10834 1.03322 -1.00238 0.97356 -1.13304 3.11194 3.10746 1.00086 -1.03734 -1.13036 3.04623 1.00802 -1.11293 3.01857 1.02739 0.96422 -1.18746 3.10454 -3.12929 1.00222 -0.98897 0.96482 3.10451 -1.13367 3.10032 -1.04317 1.00183 -1.14113 0.99856 3.04356 -0.96425 -3.10196 1.13446 1.14360 -0.99411 -3.04088 -3.09771 1.04776 -0.99901 3.03660 0.90981 -1.12269 -1.10760 3.04879 1.01629 0.91378 -1.21301 3.03768 3.13373 1.03588 -1.05233 -1.03019 -3.12804 1.06693 1.00228 -1.09557 3.09940 0.99738 -1.06435 3.11018 -2.14141 2.08005 -0.02861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000013 0.003172 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.061296e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 6 13 13 4 5 6 15 7 16 17 8 18 19 10 20 9 21 22 9 23 24 25 26 11 27 28 12 29 30 31 32 33 14 34 35 36 1.5132 1.3961 1.2533 1.5535 1.5513 1.5438 1.1104 1.548 1.111 1.1069 1.5463 1.1054 1.1115 1.5422 1.1088 1.546 1.1075 1.11 1.5464 1.11 1.1074 1.1073 1.11 1.5455 1.1085 1.1074 1.5439 1.1071 1.1081 1.1055 1.1068 1.1063 1.5154 1.1037 1.104 1.0995 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 4 5 5 6 3 3 3 7 7 16 3 3 3 8 8 18 1 1 1 3 3 10 4 4 4 9 9 21 5 5 5 9 9 23 7 7 7 8 8 25 6 6 6 11 11 27 10 10 10 12 12 29 11 11 11 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 13 5 6 15 6 15 15 7 16 17 16 17 17 8 18 19 18 19 19 3 10 20 10 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 117.161 110.2312 110.9288 108.2592 110.8457 108.1223 108.3533 111.7941 109.0753 110.4488 109.1765 109.3943 106.8165 112.1321 109.4292 108.755 110.3397 109.1152 106.9179 105.7672 107.9757 106.7219 116.9005 110.0673 108.8961 111.6861 109.7396 109.0871 110.3506 109.0873 106.7546 111.3051 109.3136 109.8553 109.1906 110.3443 106.7153 110.7895 110.264 109.1724 110.4601 109.1507 106.9096 115.3003 108.3143 107.6897 109.682 109.5454 105.8776 112.0578 109.0908 109.981 109.8429 109.2183 106.4953 111.4059 111.1585 111.002 107.756 107.8074 107.5366 123.6959 110.298 126.0058 110.2103 110.0976 109.716 107.272 109.8183 109.6927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 3 3 3 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 6 6 6 13 13 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 3 10 20 2 14 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 10 20 1 10 20 1 10 20 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 11 27 28 11 27 28 11 27 28 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 147.5201 -86.6157 30.3194 -0.555 179.6087 54.4064 -66.4299 176.464 177.5669 56.7306 -60.3755 -63.6713 175.4924 58.3862 -54.7784 -177.554 65.9813 -177.9874 59.237 -57.2277 63.3835 -59.3921 -175.8568 176.4628 56.2749 -68.6115 -60.7315 179.0806 54.1943 57.7578 -62.4301 172.6835 -55.4353 -178.1402 65.2281 65.3421 -57.3628 -173.9945 -178.096 59.199 -57.4327 55.7758 -64.924 178.2947 178.0348 57.3351 -59.4463 -64.7754 174.5249 57.7435 -63.7442 172.9661 58.8836 55.2644 -68.0252 177.8923 -179.2614 57.4489 -56.6336 55.2822 177.8799 -64.9503 177.6376 -59.7647 57.4051 -65.381 57.2166 174.3865 -55.2457 -177.7293 64.9997 65.5263 -56.9573 -174.2282 -177.4824 60.034 -57.237 173.9644 52.1071 -64.3511 -63.4731 174.6696 58.2114 52.3321 -69.5252 174.0165 179.5489 59.3526 -60.2957 -59.0252 -179.2215 61.1302 57.4282 -62.7681 177.5836 57.2187 -60.9197 178.2634 -122.6129 119.2487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 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 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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 1.13229 0.85933 0.94409 0.89630 1.05344 1.19417 1.21618 0.17483 0.38207 0.38810 1.13247 0.85921 0.97335 0.84582 1.23036 1.10777 1.06515 0.39155 0.35832 0.26600 1.17425 0.81403 0.72228 0.56247 0.86184 0.88324 0.90421 0.00661 0.00167 0.09805 1.17424 0.81419 0.72229 0.62210 0.87680 0.91271 0.89496 0.07974 0.22003 0.18146 1.17424 0.81417 0.72113 0.62960 0.88439 0.88127 0.91795 0.08272 0.14455 0.22852 1.17436 0.81393 0.74062 0.59880 0.86026 0.83962 0.88136 0.02774 0.05465 0.09031 1.17425 0.81421 0.72334 0.61493 0.87660 0.88709 0.91486 0.09991 0.12230 0.19608 1.17425 0.81422 0.72357 0.61015 0.87143 0.91014 0.89707 0.07928 0.16854 0.17360 1.17425 0.81426 0.72508 0.60167 0.90159 0.87127 0.90560 0.14908 0.07460 0.17293 1.17420 0.81414 0.71970 0.64732 0.94387 0.86822 0.88699 0.19583 0.08942 0.13741 1.17423 0.81428 0.72456 0.58787 0.91554 0.88280 0.88351 0.18756 0.08381 0.12837 1.17421 0.81432 0.72538 0.67765 0.91464 0.88643 0.92252 0.20904 0.15230 0.22542 1.17456 0.81400 0.81084 0.19695 0.80981 0.81265 0.84995 0.07621 0.08947 0.08104 1.17413 0.81428 0.72753 0.70635 0.93364 0.91122 0.91994 0.20274 0.18919 0.19912 0.52207 0.23592 0.51848 0.26943 0.52241 0.25972 0.51822 0.25073 0.51913 0.28645 0.52057 0.22249 0.51999 0.27750 0.51895 0.28205 0.51908 0.28317 0.52011 0.27542 0.52047 0.27596 0.51874 0.28628 0.51905 0.26128 0.51453 0.21029 0.51965 0.26461 0.52266 0.26681 0.51623 0.26718 0.51579 0.27545 0.51530 0.26845 0.50815 0.24773 0.50837 0.24869 0.50873 0.24821 -1.4524 0.1841 -1.3374 1.9830 -90.8135 -84.5511 -88.8882 2.4829 -7.1981 -1.0747 -2.7292 3.5332 -0.8040 2.4829 -7.1981 -1.0747 0.9285 27.4327 3.7528 11.0197 12.9894 -21.8014 -5.3568 2.4430 3.0440 -6.3287 -3138.4596 -1376.4960 -373.7058 54.8862 -52.5224 60.9001 -1.9293 4.1643 8.3326 -723.8640 -599.7549 -292.1738 -18.9263 3.1906 1.9894 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 0 176.12719999999996 AuxInfo=1/0/N:12,14,11,9,7,8,10,4,5,13,3,6,2,1/E:(5,6)(8,9)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s6;s10;s11;s1s2;s13;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336929 0.000000 2.437784 4.165316 0.000000 3.839770 5.197400 1.553483 0.000000 2.905782 4.412748 1.551340 2.546911 0.000000 1.513192 2.798701 1.543844 2.551504 2.548463 0.000000 5.005352 6.558901 2.568143 1.548019 2.974880 3.932905 0.000000 4.331457 5.957569 2.570071 2.983778 1.546317 3.932437 2.545318 0.000000 5.248186 6.713794 3.010324 2.560345 2.553422 4.425970 1.546043 1.546372 0.000000 2.471504 3.361829 2.629844 3.098596 3.973021 1.542154 4.562930 5.196591 5.447762 0.000000 3.061318 4.492523 3.173695 3.680119 4.614397 2.608459 4.866726 5.605666 5.907773 1.545522 0.000000 4.408060 5.405539 4.647119 4.895678 6.123231 3.963829 6.068630 7.094536 7.259246 2.562113 1.543894 0.000000 1.396096 1.253286 3.670015 4.965140 3.888618 2.483459 6.209360 5.388384 6.337127 3.221436 4.017331 5.110091 0.000000 2.390286 2.469872 4.755063 6.195279 4.766005 3.805950 7.294174 6.127316 7.296778 4.486689 4.927782 5.954526 1.515425 0.000000 2.627785 4.739634 1.110389 2.174212 2.170537 2.167021 2.822176 2.820959 3.392537 2.893932 2.858678 4.358595 4.009663 4.852253 0.000000 4.153497 5.023234 2.185357 1.111019 2.831335 2.758970 2.181883 3.401390 2.842308 3.362962 4.308051 5.424698 5.046217 6.397863 3.090291 0.000000 4.154358 5.486035 2.200004 1.106889 3.513120 2.808002 2.181639 3.985965 3.512372 2.758040 3.117976 4.105076 5.284702 6.536789 2.505281 1.780767 0.000000 2.516781 4.117933 2.183932 3.504443 1.105441 2.779020 3.979339 2.191210 3.513811 4.243451 4.776955 6.307307 3.379669 3.965299 2.491553 3.835519 4.353566 0.000000 3.269150 4.169274 2.179631 2.822408 1.111467 2.754553 3.383411 2.179928 2.828492 4.212988 5.160803 6.597510 3.942155 4.962278 3.085082 2.652769 3.837946 1.781136 0.000000 2.117716 2.397921 2.188068 2.869559 2.748119 1.108808 4.269933 4.191609 4.582492 2.171461 3.542147 4.730370 2.547921 4.013971 3.089273 2.628451 3.268782 3.060084 2.487519 0.000000 5.943287 7.325402 3.523761 2.186518 3.980604 4.731959 1.107457 3.509759 2.192619 5.168695 5.502290 6.528412 7.099361 8.267515 3.828424 2.497652 2.510864 5.027796 4.209857 4.956747 0.000000 5.165360 6.998698 2.846402 2.179981 3.386809 4.269759 1.110022 2.822787 2.178252 4.765237 4.711526 5.886116 6.481924 7.428927 2.648186 3.093702 2.490629 4.213281 4.066389 4.842530 1.779708 0.000000 4.488882 6.416263 2.850609 3.396623 2.181442 4.271312 2.825650 1.110038 2.179895 5.400411 5.502192 6.980438 5.667883 6.237717 2.649497 4.082901 4.219061 2.505800 3.094700 4.772518 3.836715 2.649588 0.000000 4.953596 6.383608 3.525152 3.989065 2.186470 4.729834 3.509540 1.107401 2.192786 6.106396 6.596644 8.107400 5.837909 6.443868 3.826645 4.228715 5.034782 2.526335 2.499570 4.838962 4.357506 3.834552 1.779222 0.000000 6.240167 7.789592 4.016013 3.520270 3.516355 5.484016 2.191375 2.194170 1.107274 6.458137 6.783797 8.104922 7.360205 8.236973 4.219114 3.849706 4.350571 4.359559 3.839661 5.685725 2.535474 2.501014 2.504290 2.540351 0.000000 5.525906 6.632814 3.416785 2.838064 2.830298 4.604918 2.179341 2.179349 1.110000 5.674912 6.386796 7.703758 6.446571 7.505794 4.072584 2.668955 3.840178 3.837435 2.652030 4.491612 2.504950 3.091563 3.092470 2.503717 1.781331 0.000000 3.426873 4.048804 2.936243 2.819370 4.318374 2.163657 4.301270 5.404071 5.341253 1.108520 2.184375 2.836575 4.134631 5.496139 3.360285 2.897808 2.269603 4.824891 4.420016 2.465881 4.688207 4.631773 5.710784 6.347172 6.334779 5.461660 0.000000 2.667843 2.819309 3.543131 4.102471 4.702942 2.154660 5.605324 6.058489 6.398195 1.107441 2.181810 2.746020 2.923411 4.168876 3.857022 4.191416 3.802615 4.824318 4.804273 2.450254 6.193557 5.857704 6.311625 6.884007 7.442170 6.531174 1.768320 0.000000 2.665696 4.324041 3.381017 4.266937 4.612148 2.799027 5.361091 5.638548 6.210389 2.175700 1.107133 2.183979 3.596097 4.211307 2.884592 4.949415 3.916577 4.519437 5.262679 3.809437 6.141221 5.116920 5.420418 6.552376 7.065616 6.758516 3.092169 2.570948 0.000000 3.539041 5.258061 2.899280 3.166494 4.383576 2.905923 4.106760 5.103496 5.263757 2.187878 1.108061 2.176613 4.712810 5.615460 2.381882 3.995890 2.525974 4.689550 5.053173 3.893372 4.714265 3.794156 4.895888 6.159363 6.037661 5.862899 2.511420 3.098512 1.774878 0.000000 5.090892 6.306134 5.287110 5.556632 6.745709 4.798077 6.551483 7.584199 7.774892 3.528372 2.202653 1.105526 5.866206 6.527634 4.790570 6.221494 4.740557 6.877717 7.345573 5.667898 7.014541 6.190522 7.317241 8.613447 8.529882 8.337125 3.840983 3.778114 2.537282 2.518036 0.000000 5.052647 5.881442 4.907864 4.811825 6.437657 4.303117 5.969913 7.342313 7.278429 2.824771 2.200476 1.106774 5.760173 6.771733 4.759371 5.232903 3.876358 6.789966 6.814781 4.929183 6.248953 5.872184 7.315910 8.385461 8.108236 7.645622 2.649722 3.073797 3.110964 2.549349 1.787016 0.000000 4.490530 5.078059 5.216403 5.610642 6.605183 4.244312 6.903347 7.731796 8.000521 2.829607 2.198119 1.106274 4.897117 5.663843 5.033035 6.010304 4.909835 6.680562 6.985417 4.880732 7.397044 6.807770 7.680629 8.686740 8.909414 8.366409 3.224771 2.558472 2.545055 3.103915 1.787196 1.785118 0.000000 2.643497 3.188731 4.712716 6.225574 4.419891 4.088856 7.136188 5.631494 6.943346 5.030852 5.413824 6.600426 2.161117 1.103738 4.757139 6.480936 6.708370 3.458415 4.688817 4.327505 8.166041 7.236823 5.691562 5.812149 7.805496 7.194819 6.020215 4.916780 4.659144 5.926976 7.112013 7.419674 6.453226 0.000000 2.670186 3.170974 5.031877 6.470709 5.274064 4.103976 7.562268 6.567298 7.720763 4.495947 4.604314 5.492606 2.159892 1.104010 4.911040 6.816202 6.666895 4.493590 5.642429 4.542926 8.541469 7.554000 6.515571 6.991065 8.629407 8.053876 5.577907 4.174329 3.732615 5.332125 5.921979 6.420788 5.165981 1.777826 0.000000 3.333939 2.623350 5.685740 7.067250 5.628672 4.623437 8.218806 7.020822 8.173568 5.235606 5.797057 6.692946 2.151653 1.099492 5.882613 7.149697 7.412950 4.843617 5.666454 4.634810 9.160521 8.427397 7.213918 7.255176 9.134513 8.282373 6.190191 4.738238 5.131700 6.567343 7.309555 7.479451 6.260178 1.802776 1.801609 0.000000 0.7730455 0.4313588 0.3111979 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7694 LenP2D= 25337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.38D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.676714115928 -619.826157778435 -0.149443662506 -619.967504126806 -0.141346348371 -618.856101238234 1.111402888572 -619.969933328625 -1.113832090391 -620.099357493226 -0.129424164601 -620.100327052075 -0.000969558849 -620.100653992753 -0.000326940677 -620.100680863269 -0.000026870516 -620.100824819681 -0.000143956413 -620.100825019511 -0.000000199829 -620.100825112205 -0.000000092694 -620.100825363138 -0.000000250933 -620.100825388457 -0.000000025319 -620.100825388758 -0.000000000300 -620.100825388823 -0.000000000065 -620.100825388839 -0.000000000017 -620.100825389 17 6.178890917029e+02 -3.406561937048e+03 1.187549740376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137932. IVT= 123502 IEndB= 123502 NGot= 2818572288 MDV= 2673600077 LenX= 2673600077 LenY= 2673565780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71433189e-01 7.24216433e-02 -5.26176627e-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 8 8 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 0.003165142 0.016284639 -0.019308296 0.014061248 -0.014630286 0.039028760 -0.001956841 0.011035311 0.001024379 -0.002377737 -0.003807909 -0.003529245 -0.002260818 0.004249807 -0.001708128 -0.019489494 -0.031544049 0.019802750 -0.003497751 0.000902030 0.001985267 -0.002194475 0.002727224 0.000816731 -0.005694586 -0.000190394 -0.002050127 0.003793641 -0.009760351 -0.003802673 0.000405926 -0.006912624 0.001873021 0.003703682 -0.003299555 -0.002199638 0.008862908 0.026075433 -0.030188287 0.007902375 0.002645904 0.000876432 0.003146609 -0.005978548 -0.005495975 0.000919192 0.003554013 0.007306073 0.006147398 -0.005998688 0.001680022 0.006599900 0.001918734 -0.001676262 0.000219930 0.003514075 0.007893323 -0.000743178 0.003265713 0.007680491 -0.004104466 -0.005212836 0.003848672 0.000216008 -0.003717296 -0.007078596 0.000208281 -0.003008567 -0.007698033 -0.002760462 0.006988294 -0.001835476 -0.007863348 0.000010886 -0.001988857 -0.000946666 0.003467924 0.007328130 -0.007956256 -0.002515670 0.002390718 0.004967130 0.005748962 0.003057136 0.001838589 0.006506534 -0.004076776 -0.007950475 0.002091060 -0.004538495 0.001852572 -0.004905054 -0.005878271 -0.002822133 -0.005476309 0.004345388 0.006727845 -0.000821498 0.003435579 -0.003995143 0.005129147 -0.004982445 -0.002159219 0.001157728 -0.008090200 0.004034672 0.000506218 0.001752906 0.039028760 0.008591764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.119783020834 -620.119811591339 -0.000028570505 -620.119811224505 0.000000366834 -620.119811771244 -0.000000546739 -620.119811826121 -0.000000054877 -620.119811840775 -0.000000014654 -620.119811840947 -0.000000000172 -620.119811840962 -0.000000000015 -620.119811841 8 6.168664666217e+02 -3.361519400580e+03 1.165716112995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137932. IVT= 123502 IEndB= 123502 NGot= 2818572288 MDV= 2673600077 LenX= 2673600077 LenY= 2673565780 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= 17020 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 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 -18.794230 -18.753153 -10.024007 -9.950472 -9.904556 -9.899801 -9.891801 -9.891556 -9.889391 -9.889243 -9.886497 -9.886382 -9.884216 -9.880760 -0.996407 -0.920527 -0.757474 -0.722263 -0.689861 -0.672818 -0.663848 -0.634287 -0.580969 -0.543568 -0.536483 -0.524743 -0.490216 -0.476718 -0.436894 -0.429388 -0.415376 -0.401304 -0.397782 -0.394358 -0.384835 -0.381456 -0.367877 -0.361896 -0.351402 -0.349152 -0.330120 -0.327501 -0.322381 -0.314363 -0.303880 -0.299316 -0.297486 -0.294278 -0.279187 -0.274872 -0.267090 -0.258729 -0.255280 -0.242519 -0.219989 -0.039006 0.057329 0.078473 0.088500 0.095913 0.098716 0.106122 0.109909 0.112996 0.117824 0.131083 0.131534 0.139476 0.141918 0.147069 0.159938 0.162822 0.173511 0.176321 0.178030 0.180746 0.182779 0.188242 0.190105 0.190657 0.196099 0.203784 0.206426 0.207764 0.216349 0.218192 0.229786 0.236047 0.240658 0.247202 0.256764 0.261944 0.271191 0.279282 0.282059 0.289098 0.292277 0.303675 0.317605 0.326183 0.329895 0.333538 0.344480 0.358283 0.373578 0.379387 0.385189 0.392445 0.404996 0.411157 0.428894 0.447178 0.450486 0.461938 0.469508 0.488730 0.491569 0.501385 0.514859 0.521598 0.552602 0.567753 0.578378 0.591196 0.635171 0.649213 0.669889 0.707714 0.722225 0.754192 0.777917 0.814582 0.848154 0.849207 0.863499 0.872646 0.909753 0.917985 0.949831 0.960691 0.962909 0.978497 1.003239 1.023950 1.046284 1.054186 1.070524 1.083841 1.096195 1.099674 1.110398 1.117584 1.128234 1.139253 1.143436 1.167770 1.183636 1.196061 1.208549 1.238255 1.256632 1.276854 1.288146 1.322379 1.385889 1.404889 1.469174 1.516785 1.669006 1.752868 22.376777 22.458504 22.538155 22.581791 22.610573 22.613450 22.639616 22.658979 22.673240 22.681645 22.694860 22.707355 41.529562 41.535827 29.115762 29.117231 15.958300 15.958949 15.954886 15.957725 15.956729 15.957705 15.958695 15.958264 15.958978 15.957841 15.957368 15.957627 2.480546 2.801458 1.348138 1.394776 1.434812 1.459516 1.400667 1.464263 1.531694 1.367412 1.316595 1.592941 1.110448 1.540929 1.284089 1.248430 1.276336 0.975935 1.643050 1.061957 1.171873 0.999147 1.241690 1.169148 1.275555 1.189164 1.291441 1.287030 1.442116 1.238666 1.615749 1.157670 1.437830 1.169821 1.136808 1.440986 1.213436 1.579326 1.469291 2.027414 2.419021 2.262035 2.173051 1.120995 1.201380 1.096294 1.016834 0.966762 1.264496 1.104248 1.121354 1.096213 1.058591 0.921960 1.110585 1.121798 1.255227 1.204214 1.252401 0.937785 1.515601 1.089969 1.422403 1.373952 1.373524 1.481848 1.430754 1.269569 1.442160 1.311058 1.161813 1.230378 1.360199 1.388096 1.440589 1.305788 1.432936 1.325303 1.441266 1.513168 1.414816 1.515686 1.362647 1.527185 1.409880 1.900677 1.669266 1.515293 1.388921 1.467987 1.925768 1.870590 1.909916 1.760316 2.243516 1.597248 2.018651 2.155575 2.369673 2.484507 2.412188 2.276493 2.500202 2.736712 2.555362 2.420138 2.203532 1.893428 1.966914 2.223982 1.870422 2.484037 2.062577 1.906193 2.248507 1.880661 2.259697 2.257767 2.740270 2.988435 2.870319 2.896817 2.975755 2.837445 2.959724 3.070298 3.053755 3.046421 3.076944 2.917691 2.657433 2.586771 2.691845 2.852801 2.657517 2.761232 2.756097 2.643837 2.676613 2.661071 2.875914 2.716391 2.687725 2.611246 2.740238 2.769565 2.703188 2.769841 2.822930 2.949298 2.782966 2.874901 2.941884 3.180634 5.063461 5.050026 57.405640 57.420192 57.417511 57.411959 57.409313 57.390488 57.404631 57.389488 57.368050 57.377784 57.381033 57.389169 105.848917 105.843282 6.168664666217D+02 PT2409.700S Wed Aug 9 01:58:00 2017 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 O O 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 -0.240792 -0.230004 -0.028639 -0.498514 -0.478542 -0.081646 -0.423594 -0.422236 -0.390328 -0.477111 -0.382539 -0.701915 0.284514 -0.778137 0.242010 0.212082 0.217867 0.231046 0.194424 0.256939 0.202511 0.198997 0.197752 0.204474 0.203568 0.194981 0.219665 0.275187 0.215739 0.210527 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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 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 -18.79423 -18.75315 -10.02401 -9.95047 -9.90456 -9.89980 -9.89180 -9.89156 -9.88939 -9.88924 -9.88650 -9.88638 -9.88422 -9.88076 -0.99641 -0.92053 -0.75747 -0.72226 -0.68986 -0.67282 -0.66385 -0.63429 -0.58097 -0.54357 -0.53648 -0.52474 -0.49022 -0.47672 -0.43689 -0.42939 -0.41538 -0.40130 -0.39778 -0.39436 -0.38483 -0.38146 -0.36788 -0.36190 -0.35140 -0.34915 -0.33012 -0.32750 -0.32238 -0.31436 -0.30388 -0.29932 -0.29749 -0.29428 -0.27919 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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 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.13242 0.85928 0.94840 0.91484 1.08687 1.13889 1.18575 0.27396 0.35491 0.38832 1.13254 0.85916 0.97550 0.85889 1.18125 1.13994 1.05502 0.41621 0.40943 0.22565 1.17431 0.81407 0.72123 0.58437 0.85068 0.87214 0.89953 0.00293 0.00855 0.12424 1.17429 0.81420 0.72056 0.64522 0.86452 0.90081 0.89134 0.07472 0.20246 0.18493 1.17429 0.81418 0.72057 0.64422 0.87822 0.87103 0.90976 0.08901 0.14494 0.20117 1.17451 0.81388 0.74213 0.63083 0.82767 0.82840 0.86627 0.04149 0.02920 0.08874 1.17430 0.81424 0.72213 0.63313 0.86676 0.87756 0.90795 0.10218 0.11530 0.19249 1.17430 0.81424 0.72207 0.63046 0.85877 0.90181 0.89256 0.07756 0.15938 0.17674 1.17431 0.81428 0.72365 0.62287 0.89439 0.85699 0.90071 0.14921 0.06921 0.17781 1.17428 0.81417 0.72296 0.64591 0.91773 0.86485 0.88556 0.18744 0.06525 0.14165 1.17428 0.81430 0.72344 0.60626 0.90422 0.87501 0.87813 0.16637 0.08423 0.13722 1.17426 0.81436 0.72408 0.69153 0.90184 0.88166 0.91641 0.20325 0.16325 0.22635 1.17469 0.81405 0.81292 0.22279 0.77789 0.77278 0.87306 0.09930 0.11447 0.05244 1.17417 0.81431 0.72672 0.71528 0.92171 0.91207 0.90974 0.20016 0.19403 0.19136 0.51551 0.25091 0.51288 0.28631 0.51715 0.27184 0.51408 0.26255 0.51275 0.29955 0.51181 0.23790 0.51494 0.28658 0.51336 0.29407 0.51342 0.29415 0.51501 0.28608 0.51534 0.28445 0.51325 0.29775 0.51271 0.27862 0.51166 0.26253 0.51271 0.26899 0.51599 0.28188 0.51118 0.27210 0.51085 0.28083 0.51074 0.27696 0.50372 0.25146 0.50358 0.25192 0.50571 0.24983 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 O O 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 -0.283636 -0.253594 -0.052050 -0.473066 -0.447392 -0.043123 -0.406032 -0.407888 -0.383439 -0.419809 -0.363452 -0.696975 0.285620 -0.759553 0.233576 0.200818 0.211011 0.223372 0.187702 0.250291 0.198479 0.192564 0.192432 0.198908 0.200211 0.189001 0.208671 0.225806 0.218298 0.202131 0.216724 0.208320 0.212299 0.244813 0.244497 0.244464 0.00000 -4.75526078e-01 -2.23426931e-01 -6.90614060e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2087 -0.5679 -1.7554 2.2056 -87.7340 -85.1040 -90.8605 0.1219 -7.6016 -4.2401 0.1655 2.7955 -2.9610 0.1219 -7.6016 -4.2401 18.5968 17.8406 0.0165 10.4150 6.0014 -21.1107 -6.8629 -4.5228 -5.3808 -13.1772 -2998.3304 -1651.6762 -385.0617 47.2985 -37.5676 58.7734 -37.3379 1.1868 -25.0400 -766.0361 -593.3130 -345.2584 -43.1854 -15.6905 -8.6403 0 -620.1198118 6.014E-9 2.833E-5 0.1230758,2.0783835,-2.2014593,0.090622,-5.6516082,-3.1524195 C01 [X(C12H22O2)] -0.4755261 -0.2234269 -0.6906141 @ -0.000102032 -0.000106112 0.000081734 0.000019317 0.000000734 0.000030329 -0.000039618 -0.000005176 -0.000003761 -0.000011705 -0.000009143 -0.000009975 0.000000134 -0.000021697 -0.000012758 0.000108150 0.000133139 -0.000097405 -0.000000650 -0.000003438 -0.000001057 0.000012745 0.000006785 -0.000006151 -0.000005715 -0.000007634 -0.000003207 0.000013557 -0.000028545 0.000011040 -0.000000536 0.000003545 0.000032101 0.000003232 -0.000001339 0.000005802 0.000016758 0.000043948 -0.000048684 0.000006059 0.000011045 0.000048409 0.000006861 -0.000011137 -0.000004890 0.000000083 0.000007113 0.000001773 0.000002176 0.000008136 0.000003716 -0.000006262 0.000005243 -0.000007981 -0.000004354 -0.000002043 -0.000006377 -0.000008258 -0.000010371 0.000002114 0.000003511 -0.000000732 -0.000007130 0.000003892 -0.000007144 -0.000003263 0.000001642 -0.000011061 -0.000012512 -0.000004898 -0.000012122 -0.000022491 -0.000000046 -0.000007146 -0.000009049 -0.000004377 -0.000002477 -0.000013068 0.000003970 0.000011236 0.000001681 0.000000070 0.000019809 0.000014949 -0.000000232 -0.000002878 0.000006572 -0.000002150 0.000002914 0.000000247 0.000009080 0.000002332 0.000027766 0.000004838 0.000004228 0.000017767 0.000004594 0.000008116 0.000018776 -0.000009818 -0.000009808 -0.000021980 0.000001135 -0.000006423 -0.000003573 -0.000021155 -0.000001894 -0.000009465 176.12719999999996 AuxInfo=1/0/N:12,14,11,9,7,8,10,4,5,13,3,6,2,1/E:(5,6)(8,9)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s6;s10;s11;s1s2;s13;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000112697 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,14,11,9,7,8,10,4,5,13,3,6,2,1/E:(5,6)(8,9)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s6;s10;s11;s1s2;s13;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1106.inp" -scrdir="/scratch/" chk=000112697-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 000112697 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 16 16 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 15.9949146 15.9949146 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 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 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 (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| 0.000264 0.000062 0.145600 0.028852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.452083e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.8169936650 184 424 184 55 55 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 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:12,14,11,9,7,8,10,4,5,13,3,6,2,1/E:(5,6)(8,9)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s6;s10;s11;s1s2;s13;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336929 0.000000 2.437784 4.165317 0.000000 3.839770 5.197401 1.553483 0.000000 2.905782 4.412748 1.551341 2.546911 0.000000 1.513192 2.798701 1.543844 2.551504 2.548463 0.000000 5.005352 6.558902 2.568143 1.548019 2.974880 3.932905 0.000000 4.331457 5.957569 2.570071 2.983779 1.546318 3.932438 2.545319 0.000000 5.248186 6.713794 3.010324 2.560346 2.553422 4.425970 1.546044 1.546372 0.000000 2.471504 3.361829 2.629844 3.098596 3.973021 1.542154 4.562930 5.196591 5.447762 0.000000 3.061319 4.492523 3.173694 3.680119 4.614397 2.608459 4.866725 5.605665 5.907773 1.545522 0.000000 4.408061 5.405539 4.647120 4.895679 6.123232 3.963830 6.068630 7.094536 7.259247 2.562113 1.543895 0.000000 1.396095 1.253287 3.670015 4.965140 3.888618 2.483459 6.209360 5.388384 6.337127 3.221436 4.017331 5.110091 0.000000 2.390286 2.469873 4.755063 6.195279 4.766005 3.805950 7.294174 6.127315 7.296778 4.486690 4.927783 5.954527 1.515425 0.000000 2.627785 4.739634 1.110389 2.174212 2.170537 2.167021 2.822177 2.820958 3.392538 2.893932 2.858678 4.358595 4.009663 4.852253 0.000000 4.153497 5.023235 2.185357 1.111018 2.831335 2.758970 2.181883 3.401390 2.842309 3.362963 4.308051 5.424698 5.046217 6.397864 3.090291 0.000000 4.154358 5.486035 2.200004 1.106890 3.513121 2.808002 2.181639 3.985966 3.512373 2.758040 3.117975 4.105076 5.284702 6.536790 2.505281 1.780767 0.000000 2.516781 4.117934 2.183933 3.504444 1.105442 2.779020 3.979339 2.191210 3.513812 4.243451 4.776954 6.307308 3.379669 3.965298 2.491553 3.835520 4.353567 0.000000 3.269149 4.169274 2.179631 2.822407 1.111467 2.754552 3.383411 2.179928 2.828492 4.212988 5.160802 6.597510 3.942155 4.962278 3.085082 2.652770 3.837946 1.781137 0.000000 2.117716 2.397921 2.188068 2.869558 2.748118 1.108807 4.269933 4.191608 4.582492 2.171460 3.542146 4.730370 2.547921 4.013971 3.089273 2.628451 3.268782 3.060084 2.487518 0.000000 5.943287 7.325402 3.523762 2.186519 3.980604 4.731960 1.107458 3.509759 2.192619 5.168695 5.502290 6.528413 7.099361 8.267515 3.828424 2.497652 2.510864 5.027797 4.209857 4.956747 0.000000 5.165360 6.998697 2.846402 2.179981 3.386809 4.269759 1.110022 2.822787 2.178252 4.765237 4.711525 5.886116 6.481923 7.428927 2.648185 3.093702 2.490629 4.213280 4.066389 4.842529 1.779709 0.000000 4.488881 6.416263 2.850608 3.396623 2.181442 4.271311 2.825649 1.110038 2.179894 5.400410 5.502192 6.980438 5.667882 6.237716 2.649496 4.082901 4.219060 2.505800 3.094699 4.772517 3.836715 2.649587 0.000000 4.953595 6.383608 3.525152 3.989064 2.186470 4.729834 3.509540 1.107401 2.192786 6.106396 6.596644 8.107401 5.837909 6.443867 3.826645 4.228715 5.034782 2.526336 2.499570 4.838961 4.357506 3.834552 1.779223 0.000000 6.240166 7.789592 4.016012 3.520270 3.516354 5.484016 2.191375 2.194170 1.107273 6.458136 6.783797 8.104922 7.360205 8.236972 4.219114 3.849706 4.350571 4.359558 3.839660 5.685724 2.535474 2.501015 2.504290 2.540351 0.000000 5.525905 6.632814 3.416785 2.838063 2.830297 4.604917 2.179341 2.179348 1.110000 5.674912 6.386795 7.703758 6.446571 7.505794 4.072583 2.668955 3.840178 3.837434 2.652029 4.491611 2.504950 3.091563 3.092470 2.503716 1.781331 0.000000 3.426873 4.048805 2.936243 2.819370 4.318374 2.163657 4.301270 5.404071 5.341253 1.108520 2.184375 2.836576 4.134631 5.496140 3.360286 2.897808 2.269603 4.824891 4.420016 2.465881 4.688207 4.631773 5.710783 6.347172 6.334779 5.461660 0.000000 2.667843 2.819309 3.543131 4.102471 4.702942 2.154660 5.605324 6.058489 6.398196 1.107441 2.181810 2.746020 2.923410 4.168876 3.857022 4.191417 3.802615 4.824318 4.804273 2.450254 6.193557 5.857704 6.311624 6.884007 7.442170 6.531174 1.768320 0.000000 2.665697 4.324041 3.381016 4.266937 4.612148 2.799027 5.361090 5.638548 6.210389 2.175700 1.107133 2.183980 3.596097 4.211307 2.884592 4.949415 3.916576 4.519437 5.262679 3.809437 6.141222 5.116919 5.420417 6.552376 7.065615 6.758516 3.092169 2.570948 0.000000 3.539042 5.258061 2.899281 3.166495 4.383577 2.905923 4.106760 5.103496 5.263758 2.187878 1.108061 2.176613 4.712810 5.615460 2.381882 3.995890 2.525974 4.689551 5.053174 3.893372 4.714265 3.794156 4.895887 6.159364 6.037661 5.862899 2.511420 3.098512 1.774878 0.000000 5.090893 6.306134 5.287110 5.556632 6.745709 4.798077 6.551483 7.584199 7.774893 3.528372 2.202653 1.105526 5.866205 6.527634 4.790571 6.221493 4.740557 6.877717 7.345573 5.667898 7.014541 6.190522 7.317241 8.613448 8.529882 8.337124 3.840982 3.778114 2.537282 2.518036 0.000000 5.052647 5.881442 4.907864 4.811826 6.437658 4.303117 5.969913 7.342313 7.278430 2.824771 2.200475 1.106773 5.760172 6.771734 4.759372 5.232903 3.876358 6.789967 6.814781 4.929183 6.248954 5.872184 7.315910 8.385461 8.108236 7.645623 2.649722 3.073797 3.110964 2.549349 1.787015 0.000000 4.490531 5.078059 5.216403 5.610643 6.605183 4.244313 6.903348 7.731796 8.000522 2.829608 2.198119 1.106274 4.897117 5.663844 5.033036 6.010304 4.909836 6.680563 6.985418 4.880732 7.397045 6.807771 7.680629 8.686740 8.909415 8.366409 3.224772 2.558472 2.545056 3.103915 1.787196 1.785118 0.000000 2.643496 3.188731 4.712716 6.225573 4.419890 4.088855 7.136188 5.631494 6.943345 5.030852 5.413824 6.600427 2.161116 1.103737 4.757139 6.480936 6.708370 3.458415 4.688816 4.327504 8.166041 7.236822 5.691562 5.812148 7.805496 7.194819 6.020215 4.916780 4.659144 5.926977 7.112014 7.419674 6.453227 0.000000 2.670186 3.170974 5.031878 6.470709 5.274065 4.103976 7.562269 6.567298 7.720763 4.495947 4.604315 5.492607 2.159892 1.104010 4.911040 6.816202 6.666896 4.493590 5.642429 4.542927 8.541470 7.554000 6.515571 6.991065 8.629407 8.053876 5.577907 4.174329 3.732615 5.332125 5.921979 6.420788 5.165982 1.777826 0.000000 3.333939 2.623349 5.685740 7.067249 5.628671 4.623436 8.218805 7.020821 8.173567 5.235605 5.797057 6.692946 2.151652 1.099492 5.882612 7.149697 7.412949 4.843617 5.666453 4.634809 9.160520 8.427396 7.213917 7.255175 9.134512 8.282372 6.190190 4.738237 5.131699 6.567343 7.309555 7.479450 6.260177 1.802776 1.801609 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:12,14,11,9,7,8,10,4,5,13,3,6,2,1/E:(5,6)(8,9)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s6;s10;s11;s1s2;s13;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7730454 0.4313588 0.3111979 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= 8256 NPrTT= 40830 LenC2= 7694 LenP2D= 25337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.38D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.719205890500 -619.856170866396 -0.136964975896 -619.948880293927 -0.092709427531 -619.138992283749 0.809888010178 -620.038745082686 -0.899752798938 -620.108495742249 -0.069750659562 -620.119249968634 -0.010754226385 -620.119705769864 -0.000455801230 -620.119753967815 -0.000048197951 -620.119849105036 -0.000095137221 -620.119849024339 0.000000080697 -620.119849296296 -0.000000271957 -620.119849754286 -0.000000457990 -620.119849810934 -0.000000056648 -620.119849812499 -0.000000001565 -620.119849812639 -0.000000000139 -620.119849812640 -0.000000000001 -620.119849813 17 6.168663206437e+02 -3.361519241805e+03 1.165716077684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024842. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.29D+02 3.07D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 3.02D+01 9.88D-01. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 6.01D-02 2.21D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 1.06D-05 4.09D-04. 45 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 5.12D-10 2.99D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 2.48D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.731 4.768 134.930 -0.481 2.499 115.121 206.515 13.492 197.288 -10.211 -2.049 222.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2068.800S Wed Aug 9 02:08:52 2017 -18.79423 -18.75315 -10.02401 -9.95048 -9.90456 -9.89981 -9.89181 -9.89155 -9.88939 -9.88924 -9.88649 -9.88638 -9.88421 -9.88076 -0.99641 -0.92053 -0.75748 -0.72227 -0.68986 -0.67282 -0.66385 -0.63429 -0.58097 -0.54357 -0.53649 -0.52474 -0.49021 -0.47672 -0.43690 -0.42939 -0.41538 -0.40130 -0.39778 -0.39436 -0.38483 -0.38145 -0.36788 -0.36190 -0.35141 -0.34915 -0.33012 -0.32750 -0.32238 -0.31436 -0.30388 -0.29931 -0.29749 -0.29428 -0.27919 -0.27487 -0.26709 -0.25873 -0.25528 -0.24252 -0.21999 -0.03901 0.05733 0.07847 0.08850 0.09592 0.09872 0.10612 0.10991 0.11298 0.11783 0.13108 0.13154 0.13949 0.14192 0.14707 0.15994 0.16282 0.17351 0.17631 0.17803 0.18075 0.18278 0.18825 0.19010 0.19066 0.19610 0.20378 0.20643 0.20776 0.21635 0.21819 0.22979 0.23605 0.24066 0.24720 0.25677 0.26194 0.27119 0.27928 0.28206 0.28911 0.29228 0.30367 0.31760 0.32617 0.32988 0.33353 0.34449 0.35828 0.37358 0.37941 0.38519 0.39244 0.40500 0.41117 0.42890 0.44718 0.45048 0.46193 0.46949 0.48871 0.49157 0.50137 0.51486 0.52160 0.55262 0.56776 0.57838 0.59120 0.63515 0.64920 0.66985 0.70771 0.72223 0.75420 0.77792 0.81458 0.84815 0.84922 0.86350 0.87264 0.90975 0.91798 0.94983 0.96069 0.96290 0.97850 1.00324 1.02397 1.04628 1.05418 1.07052 1.08383 1.09618 1.09968 1.11040 1.11759 1.12824 1.13925 1.14343 1.16777 1.18363 1.19606 1.20855 1.23826 1.25664 1.27686 1.28815 1.32236 1.38588 1.40488 1.46917 1.51678 1.66900 1.75285 22.37678 22.45850 22.53815 22.58179 22.61058 22.61345 22.63962 22.65898 22.67324 22.68164 22.69486 22.70735 41.52956 41.53583 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 O O 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 -0.283568 -0.253603 -0.051863 -0.472904 -0.447482 -0.043571 -0.406168 -0.407843 -0.383307 -0.419813 -0.363322 -0.697032 0.285641 -0.759556 0.233591 0.200784 0.211017 0.223357 0.187698 0.250347 0.198479 0.192571 0.192404 0.198903 0.200200 0.188956 0.208698 0.225839 0.218283 0.202129 0.216734 0.208328 0.212303 0.244812 0.244498 0.244461 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 O O C C C C C C C C C C C C -0.283568 -0.253603 0.181728 -0.061102 -0.036427 0.206777 -0.015117 -0.016537 0.005848 0.014724 0.057089 -0.059667 0.285641 -0.025785 0.00000 4.62637820e-01 2.52910103e-01 -6.89027390e-01 1.48731063e+02 4.76812038e+00 1.34929599e+02 -4.81067634e-01 2.49924231e+00 1.15120549e+02 -31.4063 -7.2566 -0.0008 -0.0008 -0.0007 10.9802 21.7627 39.3855 50.3770 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.2091 39.2784 50.1632 66.1608 74.8878 81.3519 97.5686 161.8163 195.8511 215.8884 220.3066 235.6234 264.1663 299.8151 313.0085 335.4073 407.3815 428.4926 449.0111 467.9327 528.3086 563.4021 616.9671 636.8371 734.5437 783.9234 784.9463 801.1780 838.8815 856.7062 876.3673 894.0922 898.6972 907.7210 921.6649 954.3449 994.5242 1010.2214 1039.7835 1050.9099 1053.5105 1057.1821 1070.7630 1089.5146 1102.8582 1114.9654 1138.1260 1169.1007 1185.7764 1207.8862 1225.2933 1240.5793 1257.3431 1261.1942 1275.4915 1289.0393 1293.4447 1306.4136 1321.6516 1334.3395 1335.6852 1339.3163 1341.8547 1349.6547 1366.3501 1372.1032 1381.7763 1392.3040 1452.4810 1455.6369 1459.4685 1461.8805 1462.7538 1467.0985 1471.1675 1475.6101 1477.7744 1479.2061 1488.3040 1642.3922 2954.4130 2956.4134 2964.9321 2965.2578 2965.8888 2971.4228 2973.9443 2979.0201 2984.0799 3005.9874 3006.3924 3020.5510 3024.1626 3026.8645 3028.9121 3038.0353 3043.5139 3047.6459 3069.9414 3072.5108 3094.1924 3140.9307 1.0833 7.0604 2.8067 3.1236 2.4046 2.9397 1.9863 2.9953 2.7133 5.0529 1.8093 1.2697 3.3122 2.9369 1.9551 2.8960 2.0302 2.9545 2.8796 2.8513 1.9371 3.0676 3.3926 4.2671 1.2328 2.4569 1.4664 2.2850 2.4263 1.8324 1.6936 1.6889 1.7470 3.4367 1.9033 2.0768 1.8091 2.1130 1.6675 2.4174 1.8575 1.2944 1.3755 1.9061 1.6406 2.4401 2.1750 2.4035 1.5261 3.0969 1.4557 1.2889 1.2885 1.2663 1.2967 1.3467 1.1243 1.2902 1.2667 1.4038 1.3918 1.4487 1.4893 1.4669 1.5572 1.4950 1.2552 1.2196 1.0654 1.0474 1.0883 1.0883 1.0891 1.0717 1.0813 1.0614 1.0425 1.0862 1.0851 9.1080 1.0660 1.0657 1.0602 1.0640 1.0644 1.0380 1.0726 1.0648 1.0623 1.0566 1.0625 1.0970 1.0965 1.0950 1.1012 1.1011 1.1013 1.0983 1.1005 1.0999 1.0974 1.1009 0.0006 0.0064 0.0042 0.0081 0.0079 0.0115 0.0111 0.0462 0.0613 0.1388 0.0517 0.0415 0.1362 0.1555 0.1129 0.1920 0.1985 0.3196 0.3421 0.3678 0.3185 0.5737 0.7609 1.0196 0.3919 0.8896 0.5323 0.8642 1.0060 0.7924 0.7664 0.7954 0.8313 1.6684 0.9526 1.1144 1.0542 1.2705 1.0622 1.5730 1.2147 0.8524 0.9292 1.3331 1.1757 1.7872 1.6599 1.9355 1.2643 2.6622 1.2877 1.1688 1.2002 1.1867 1.2429 1.3184 1.1082 1.2974 1.3037 1.4726 1.4630 1.5311 1.5799 1.5743 1.7129 1.6583 1.4120 1.3930 1.3242 1.3075 1.3658 1.3703 1.3730 1.3591 1.3788 1.3617 1.3414 1.4003 1.4161 14.4753 5.4823 5.4882 5.4913 5.5118 5.5163 5.3999 5.5893 5.5673 5.5733 5.6251 5.6583 5.8969 5.9084 5.9111 5.9524 5.9879 6.0105 6.0102 6.1109 6.1178 6.1903 6.3989 1.3474 1.0047 0.0522 0.4117 0.5147 1.6793 0.3927 1.6791 2.5118 5.9242 0.0977 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