Gaussian 09 GINC-KIMIK2033 CBGUSER 000234946 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:9,7,8,17,15,16,13,14,11,10,5,4,12,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28323.inp" -scrdir="/scratch/" chk=000234946.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234946 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R40 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 4 6 5 6 4 5 7 8 9 18 19 20 10 21 22 23 24 25 26 27 28 29 30 11 31 32 12 33 34 13 14 15 35 16 36 17 37 17 38 39 1.456 1.4331 1.4406 1.4383 1.5599 1.5527 1.5337 1.5307 1.5203 1.1132 1.1042 1.1022 1.5256 1.1059 1.0964 1.0946 1.0963 1.0935 1.094 1.1021 1.1 1.0971 1.0939 1.5318 1.113 1.1129 1.5057 1.1097 1.1098 1.4033 1.4034 1.3973 1.0881 1.3973 1.0882 1.3985 1.0886 1.3985 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 5 4 4 4 5 5 7 1 1 1 3 3 9 2 2 2 3 3 19 1 1 1 2 2 10 3 3 3 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 6 6 6 11 11 31 10 10 10 12 12 33 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 6 5 7 8 7 8 8 3 9 18 9 18 18 3 19 20 19 20 20 2 10 21 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 114.7293 114.1625 106.7257 109.8271 111.2608 108.8436 109.1737 110.8903 108.8605 103.2063 107.5442 115.5591 110.1018 111.0584 110.8104 102.1998 108.9843 112.3318 112.4173 109.5898 109.1378 105.6627 109.8199 105.3713 109.5414 117.0013 111.2181 112.4259 111.249 107.412 106.7235 107.5346 112.1577 111.9362 109.5858 107.6987 107.7639 107.5013 110.7361 110.8793 111.9249 106.3438 108.2482 108.5037 112.1751 108.9902 108.9672 110.6472 110.6904 105.1098 110.4417 110.0862 110.0579 110.3129 110.2944 105.5422 120.2202 120.2076 119.5713 120.0922 120.0093 119.8982 120.0931 120.0039 119.9027 120.2386 119.821 119.9403 120.238 119.8201 119.9419 119.7661 120.1176 120.1162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 21 21 21 6 6 6 31 31 31 32 32 32 10 10 33 33 34 34 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 9 18 2 10 21 3 19 20 1 10 21 1 9 18 1 9 18 1 9 18 2 19 20 2 19 20 2 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 59.1518 -177.5862 -60.1169 -58.3057 -171.1794 61.7883 -57.7075 -177.5788 66.4995 56.8984 169.963 -63.3669 -54.3022 -169.8319 63.3582 -172.1325 72.3378 -54.4721 64.7044 -50.8253 -177.6352 54.496 168.1071 -67.7293 172.9713 -73.4176 50.7459 -65.8593 47.7518 171.9153 -64.7051 55.7917 176.4681 178.7884 -60.7148 59.9615 58.6756 179.1723 -60.1513 64.1406 -174.6693 -55.4994 -178.3276 -57.1375 62.0324 -58.4116 62.7785 -178.0516 -48.8691 68.9351 -169.7537 69.8354 -172.3604 -51.0492 -163.8389 -46.0347 75.2765 -123.9167 113.1979 -0.9928 120.6033 -2.2821 -116.4728 -1.3628 -124.2481 121.5611 -179.9924 57.9504 -57.9773 -58.0475 179.8953 63.9676 58.0615 -63.9956 -179.9234 -90.1551 89.513 31.7686 -148.5634 147.9692 -32.3628 179.9545 0.1745 0.2844 -179.4957 -179.9526 -0.1754 -0.2824 179.4948 -0.083 179.9699 179.6973 -0.2498 0.0789 -179.9744 -179.6985 0.2482 -0.1219 179.9561 179.8252 -0.0968 0.1239 -179.9541 -179.8227 0.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 53724 LenC2= 9414 LenP2D= 30298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.06D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00148 0.00202 0.00287 0.00315 0.00353 0.00761 0.01167 0.01565 0.02075 0.02080 0.02091 0.02109 0.02116 0.02117 0.02137 0.02182 0.02220 0.03433 0.03687 0.04078 0.04193 0.04631 0.04879 0.04991 0.05192 0.05362 0.05384 0.05491 0.05517 0.05539 0.05579 0.05634 0.05703 0.05757 0.06722 0.07037 0.08241 0.08577 0.09130 0.09627 0.10198 0.11724 0.12171 0.12434 0.12833 0.14666 0.15566 0.15592 0.15862 0.15959 0.15994 0.15999 0.16000 0.16000 0.16001 0.16011 0.16036 0.16047 0.16080 0.16261 0.16630 0.18275 0.20334 0.21601 0.21823 0.21999 0.22018 0.22469 0.23519 0.24952 0.25817 0.27774 0.28956 0.29391 0.30188 0.31468 0.31749 0.32229 0.32283 0.32333 0.32580 0.32684 0.32835 0.33122 0.33246 0.33395 0.33555 0.33907 0.34070 0.34131 0.34180 0.34299 0.34416 0.34460 0.34960 0.34971 0.34992 0.35039 0.35090 0.35159 0.36092 0.36270 0.37444 0.39352 0.41657 0.41687 0.45216 0.45700 0.45837 0.47155 RFO step: Lambda=-1.62598298D-08. 1 2 3 0.00407701 0.00001049 0.00000000 0.00000633 0.00000011 0.00000011 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 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.81407 2.75766 2.78450 2.76939 2.96226 2.94267 2.92504 2.92254 2.88954 2.11219 2.08471 2.10724 2.87844 2.11792 2.08694 2.09252 2.09139 2.08791 2.09087 2.08426 2.08413 2.08532 2.08633 2.93391 2.08822 2.08859 2.87538 2.09407 2.08876 2.68073 2.68274 2.67191 2.07420 2.66965 2.07388 2.67187 2.07156 2.67354 2.07152 2.07098 1.94370 1.91860 1.85495 1.92341 1.95039 1.88211 1.91622 1.93393 1.91899 1.84458 1.87842 2.03152 1.87083 1.91475 1.95880 1.83928 1.90767 1.93801 1.91477 1.90339 1.93809 1.89015 1.89409 1.89417 1.88238 1.96563 1.94253 1.95012 1.92843 1.88525 1.87381 1.88077 1.94345 1.92520 1.93156 1.87797 1.89560 1.88829 1.93309 1.91361 1.94213 1.88237 1.90025 1.89090 1.96158 1.88685 1.88920 1.92341 1.92627 1.87384 1.95382 1.90230 1.88535 1.91821 1.93296 1.86881 2.11384 2.10388 2.06505 2.11162 2.08198 2.08958 2.11098 2.08134 2.09084 2.09633 2.09259 2.09426 2.09714 2.09253 2.09352 2.08525 2.09891 2.09902 1.03350 -3.04385 -0.99873 -1.06608 3.13900 1.00006 -1.03114 3.14058 1.09725 1.04654 3.12224 -1.02666 -0.95678 -3.05265 1.08021 -2.99154 1.19577 -0.95455 1.13333 -0.96255 -3.11287 0.97676 3.03035 -1.14758 3.03902 -1.19057 0.91469 -1.13545 0.91814 3.02340 -1.21532 0.89389 2.98774 3.05013 -1.12385 0.97000 0.95253 3.06174 -1.12760 1.14027 -3.05909 -0.97002 -3.08924 -1.00542 1.08365 -1.01211 1.07171 -3.12240 -1.04296 1.03234 3.12388 1.09239 -3.11549 -1.02395 -3.06343 -0.98813 1.10341 -3.07066 1.08584 -0.93876 1.10688 -1.01980 -3.04440 -0.97592 -3.10260 1.15598 -3.12276 1.03469 -0.99008 -1.01700 3.14044 1.11568 1.04969 -1.07605 -3.10082 -1.68758 1.42241 0.42900 -2.74420 2.49037 -0.68283 3.10853 -0.03728 -0.00214 3.13523 -3.10890 0.03866 0.00196 -3.13367 0.00030 3.13836 -3.13705 0.00101 0.00007 -3.13796 3.13566 -0.00236 0.00177 3.13949 -3.13630 0.00143 -0.00194 -3.13967 3.13608 -0.00165 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00006 0.00006 0.00015 0.00013 0.00019 0.00024 0.00022 0.00028 0.00023 0.00022 0.00027 0.00062 0.00066 0.00058 0.00057 0.00061 0.00053 0.00054 0.00059 0.00050 -0.00099 -0.00108 -0.00096 -0.00105 -0.00095 -0.00103 -0.00019 -0.00012 -0.00010 -0.00004 0.00024 0.00030 0.00015 0.00022 0.00005 -0.00003 -0.00001 -0.00009 -0.00015 0.00006 -0.00022 0.00000 -0.00004 -0.00016 0.00004 -0.00008 0.00010 0.00022 -0.00012 0.00000 -0.00004 -0.00012 -0.00009 0.00011 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00003 -0.00004 0.00004 -0.00004 0.00002 0.00006 0.00000 -0.00005 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00007 -0.00006 -0.00002 0.00007 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00005 0.00000 0.00006 0.00004 -0.00001 -0.00005 -0.00004 -0.00002 -0.00001 0.00009 0.00000 -0.00007 0.00001 0.00000 0.00001 -0.00002 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-0.00640 -0.00623 -0.00623 -0.00606 -0.00637 -0.00620 0.00011 0.00008 -0.00006 -0.00009 -0.00005 0.00011 0.00012 0.00027 -0.00001 -0.00001 0.00002 0.00002 -0.00012 0.00006 -0.00027 -0.00010 0.00001 -0.00009 0.00001 -0.00009 0.00005 0.00016 -0.00012 -0.00002 2.81404 2.75753 2.78441 2.76950 2.96230 2.94269 2.92501 2.92255 2.88954 2.11219 2.08471 2.10725 2.87845 2.11792 2.08694 2.09252 2.09140 2.08791 2.09087 2.08427 2.08412 2.08532 2.08633 2.93386 2.08824 2.08859 2.87541 2.09403 2.08879 2.68069 2.68276 2.67196 2.07420 2.66961 2.07389 2.67183 2.07156 2.67357 2.07152 2.07098 1.94376 1.91854 1.85493 1.92348 1.95039 1.88210 1.91618 1.93391 1.91897 1.84458 1.87842 2.03154 1.87087 1.91470 1.95879 1.83934 1.90771 1.93800 1.91472 1.90335 1.93808 1.89014 1.89417 1.89417 1.88231 1.96564 1.94253 1.95013 1.92841 1.88524 1.87381 1.88078 1.94345 1.92522 1.93159 1.87796 1.89562 1.88824 1.93320 1.91355 1.94209 1.88237 1.90026 1.89088 1.96163 1.88676 1.88919 1.92348 1.92629 1.87379 1.95394 1.90245 1.88526 1.91808 1.93296 1.86876 2.11395 2.10377 2.06505 2.11162 2.08197 2.08959 2.11098 2.08135 2.09084 2.09633 2.09258 2.09427 2.09714 2.09253 2.09351 2.08525 2.09892 2.09901 1.03344 -3.04388 -0.99882 -1.06607 3.13901 1.00002 -1.03125 3.14046 1.09711 1.04659 3.12227 -1.02666 -0.95671 -3.05260 1.08028 -2.99148 1.19581 -0.95449 1.13335 -0.96254 -3.11284 0.97683 3.03049 -1.14753 3.03917 -1.19036 0.91481 -1.13535 0.91831 3.02347 -1.21480 0.89442 2.98827 3.05063 -1.12334 0.97052 0.95310 3.06231 -1.12702 1.14122 -3.05814 -0.96911 -3.08833 -1.00451 1.08452 -1.01124 1.07258 -3.12157 -1.04413 1.03120 3.12265 1.09123 -3.11662 -1.02517 -3.06457 -0.98923 1.10222 -3.07157 1.08487 -0.93961 1.10599 -1.02075 -3.04523 -0.97673 -3.10347 1.15524 -3.12269 1.03475 -0.99000 -1.01697 3.14047 1.11572 1.04970 -1.07604 -3.10079 -1.69398 1.41618 0.42277 -2.75026 2.48400 -0.68903 3.10864 -0.03721 -0.00220 3.13514 -3.10894 0.03877 0.00208 -3.13340 0.00029 3.13835 -3.13703 0.00104 -0.00005 -3.13790 3.13539 -0.00246 0.00178 3.13940 -3.13628 0.00133 -0.00189 -3.13951 3.13595 -0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.017835 0.004077 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.847532e-07 Optimization completed on the basis of negligible forces. -- 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 R40 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 4 6 5 6 4 5 7 8 9 18 19 20 10 21 22 23 24 25 26 27 28 29 30 11 31 32 12 33 34 13 14 15 35 16 36 17 37 17 38 39 1.4891 1.4593 1.4735 1.4655 1.5676 1.5572 1.5479 1.5465 1.5291 1.1177 1.1032 1.1151 1.5232 1.1208 1.1044 1.1073 1.1067 1.1049 1.1064 1.1029 1.1029 1.1035 1.104 1.5526 1.105 1.1052 1.5216 1.1081 1.1053 1.4186 1.4196 1.4139 1.0976 1.4127 1.0975 1.4139 1.0962 1.4148 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 5 4 4 4 5 5 7 1 1 1 3 3 9 2 2 2 3 3 19 1 1 1 2 2 10 3 3 3 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 6 6 6 11 11 31 10 10 10 12 12 33 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 6 5 7 8 7 8 8 3 9 18 9 18 18 3 19 20 19 20 20 2 10 21 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 111.3656 109.9276 106.2805 110.2034 111.7488 107.8367 109.7912 110.8058 109.9499 105.6866 107.6258 116.3973 107.1905 109.7073 112.2307 105.3829 109.3012 111.0398 109.7082 109.0562 111.0444 108.2978 108.5232 108.5277 107.8524 112.6223 111.2985 111.7334 110.491 108.0167 107.3612 107.7603 111.3516 110.3057 110.6703 107.6 108.6101 108.1913 110.7582 109.6418 111.2761 107.8519 108.8762 108.3407 112.39 108.1088 108.2429 110.2033 110.3671 107.3634 111.9458 108.9937 108.0225 109.9055 110.7505 107.0748 121.1142 120.5434 118.3185 120.987 119.2887 119.7239 120.9505 119.2521 119.7965 120.1111 119.8963 119.9923 120.157 119.8929 119.9498 119.4757 120.2588 120.2651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 21 21 21 6 6 6 31 31 31 32 32 32 10 10 33 33 34 34 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 9 18 2 10 21 3 19 20 1 10 21 1 9 18 1 9 18 1 9 18 2 19 20 2 19 20 2 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 59.215 -174.3998 -57.2229 -61.0817 179.8513 57.2992 -59.0801 179.9422 62.8677 59.9621 178.891 -58.8233 -54.8193 -174.9041 61.8915 -171.4023 68.5128 -54.6916 64.935 -55.1498 -178.3542 55.9642 173.6263 -65.7515 174.1233 -68.2146 52.4076 -65.0563 52.6058 173.228 -69.6325 51.2163 171.185 174.7594 -64.3918 55.5768 54.576 175.4247 -64.6066 65.3326 -175.2732 -55.5783 -177.0006 -57.6064 62.0885 -57.9896 61.4046 -178.9005 -59.7572 59.1487 178.9852 62.5896 -178.5045 -58.668 -175.5217 -56.6158 63.2207 -175.9357 62.2143 -53.7869 63.4198 -58.4302 -174.4314 -55.9161 -177.7661 66.2327 -178.9209 59.2833 -56.7273 -58.27 179.9342 63.9236 60.1426 -61.6532 -177.6638 -96.691 81.498 24.5801 -157.2309 142.6879 -39.1231 178.1059 -2.1363 -0.1224 179.6354 -178.1268 2.215 0.1121 -179.5461 0.0169 179.8148 -179.7399 0.058 0.0038 -179.7916 179.6602 -0.1352 0.1012 179.8795 -179.6965 0.0818 -0.1114 -179.8897 179.6839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:9,7,8,17,15,16,13,14,11,10,5,4,12,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339647 0.000000 2.453870 2.464869 0.000000 1.455979 2.832974 1.559882 0.000000 2.802858 1.440616 1.552683 2.497620 0.000000 1.433077 1.438311 2.907757 2.432964 2.416693 0.000000 3.798023 3.788587 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AuxInfo=1/0/N:9,7,8,17,15,16,13,14,11,10,5,4,12,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411039 0.000000 2.503544 2.516393 0.000000 1.489144 2.889742 1.567561 0.000000 2.844959 1.473495 1.557192 2.500143 0.000000 1.459289 1.465499 2.915397 2.435255 2.406422 0.000000 3.860540 3.838191 1.547865 2.555200 2.509446 4.270916 0.000000 3.055286 3.043780 1.546541 2.577912 2.539189 3.628544 2.547207 0.000000 2.405604 4.298492 2.631851 1.529078 3.923266 3.731163 3.204326 3.105746 0.000000 2.417727 2.426211 4.301736 3.765153 3.743857 1.523206 5.739229 4.681476 4.815101 0.000000 3.816693 2.977291 5.298641 4.988427 4.331131 2.555815 6.632761 5.771425 6.205857 1.552558 0.000000 4.964827 4.352601 6.662084 6.284090 5.772194 3.904830 8.062006 6.948211 7.356171 2.547826 1.521584 0.000000 5.767140 5.500880 7.686478 7.095331 6.853064 4.800957 9.042163 8.096646 8.077947 3.463062 2.560930 1.418580 0.000000 5.629880 4.840874 7.164191 6.971991 6.305128 4.680189 8.623714 7.161635 7.986448 3.319473 2.554623 1.419644 2.436887 0.000000 6.972238 6.765767 8.959031 8.360021 8.163281 6.102724 10.359148 9.243023 9.252286 4.677913 3.863138 2.465117 1.413912 2.820214 0.000000 6.857821 6.238369 8.512852 8.254267 7.706626 6.006799 9.993881 8.432796 9.171348 4.571262 3.857736 2.464564 2.819384 1.412720 2.443203 0.000000 7.454617 7.083844 9.330244 8.881200 8.540851 6.620599 10.792802 9.396638 9.753275 5.137129 4.374765 2.853587 2.450322 2.450617 1.413894 1.414774 0.000000 2.115381 3.227154 2.177663 1.117722 2.705575 2.641999 2.715545 3.517898 2.177163 4.042638 5.070189 6.441089 7.120034 7.309629 8.448649 8.608362 9.120517 0.000000 3.830238 2.061699 2.208018 3.482635 1.103183 3.330696 2.827944 2.737322 4.794089 4.486793 4.879199 6.256014 7.439598 6.616599 8.705204 8.010176 8.960085 3.747252 0.000000 3.262052 2.121518 2.199875 2.774590 1.115101 2.676977 2.679788 3.505691 4.238850 4.074570 4.477432 5.989560 6.925053 6.718741 8.297903 8.124853 8.830947 2.505231 1.806585 0.000000 2.103516 2.100197 3.256376 2.649465 2.620891 1.120755 4.326159 4.325428 4.000437 2.211237 2.819043 4.246564 4.928677 5.252985 6.308940 6.564933 7.020539 2.360017 3.608604 2.397403 0.000000 4.281733 4.695615 2.203930 2.893293 3.489860 4.985064 1.104363 2.768752 2.980050 6.404235 7.449196 8.827880 9.785336 9.356495 11.070697 10.691434 11.487121 3.185830 3.810162 3.736082 5.110645 0.000000 4.101523 4.139817 2.211641 2.751871 2.804622 4.386598 1.107314 3.521196 3.480841 5.907662 6.699599 8.179701 9.043637 8.898635 10.407865 10.280631 10.972584 2.442341 3.271302 2.511683 4.154563 1.789474 0.000000 4.672804 4.126143 2.195462 3.519494 2.711758 4.873016 1.106718 2.837721 4.243785 6.297253 7.035224 8.466105 9.535196 8.929369 10.845053 10.313861 11.200940 3.696839 2.579032 2.937283 4.965233 1.781531 1.788464 0.000000 3.535839 4.061177 2.203814 2.885715 3.513983 4.420145 2.795909 1.104872 2.837526 5.444737 6.668431 7.795437 8.886086 8.003672 9.999834 9.221495 10.154835 3.869394 3.760456 4.366979 5.085106 2.560764 3.801573 3.197640 0.000000 4.017386 3.398395 2.191721 3.537645 2.763178 4.323263 2.808038 1.106440 4.153093 5.338469 6.231350 7.403968 8.641755 7.500448 9.774957 8.778379 9.840111 4.349950 2.499703 3.756418 4.990918 3.112726 3.843705 2.648182 1.784441 0.000000 2.694657 2.730442 2.193741 2.796421 2.804135 3.217270 3.510389 1.102944 3.359865 3.969718 5.112647 6.145264 7.317410 6.250626 8.385091 7.468798 8.455832 3.817440 3.079323 3.846219 4.129234 3.788811 4.373701 3.844611 1.793045 1.789596 0.000000 2.650292 4.487799 2.924032 2.179404 4.268931 4.046420 3.674216 2.810875 1.102875 4.934131 6.403057 7.433217 8.234829 7.884201 9.320112 9.010100 9.676341 3.100022 5.013430 4.822458 4.573918 3.347282 4.212065 4.579973 2.325377 3.872352 2.898053 0.000000 2.628595 4.845139 3.565575 2.165678 4.664369 3.965395 4.158158 4.118825 1.103502 4.863950 6.276555 7.328776 7.872676 8.062636 9.006024 9.172084 9.605764 2.483593 5.632777 4.843603 4.112211 3.967948 4.235787 5.233631 3.885340 5.192580 4.206338 1.783319 0.000000 3.391608 4.993777 2.902889 2.186805 4.317332 4.592601 2.904373 3.448617 1.104036 5.803473 7.124729 8.347539 9.077905 8.995780 10.287331 10.213768 10.811523 2.551583 5.087807 4.524902 4.727238 2.383415 3.110996 3.946107 2.999905 4.356701 3.987890 1.795295 1.789786 0.000000 2.659110 2.635473 4.408961 4.043757 3.999969 2.141874 5.935748 4.408654 4.939853 1.105039 2.194664 2.791430 3.879004 3.075805 4.885542 4.273058 5.051924 4.580701 4.596241 4.587013 3.102363 6.517651 6.295776 6.430996 5.134341 5.019133 3.509317 4.811227 5.092332 5.961908 0.000000 2.592217 3.374568 4.872718 3.996823 4.539467 2.143766 6.261265 5.310475 4.809343 1.105236 2.196906 2.808707 3.299576 3.729336 4.447887 4.775289 5.078793 4.191222 5.398461 4.760293 2.566740 6.823449 6.346899 6.954240 5.924379 6.101403 4.612261 4.969736 4.607865 5.841567 1.780905 0.000000 4.099595 3.370570 5.530823 5.111682 4.504479 2.791235 6.716154 6.264484 6.375955 2.181348 1.108132 2.165944 2.680689 3.434513 4.081428 4.611866 4.874506 4.948062 5.133489 4.372518 2.594401 7.575355 6.599082 7.157025 7.152574 6.753897 5.750242 6.749670 6.361063 7.226204 3.100468 2.533916 0.000000 4.111908 2.587417 5.086064 5.111548 3.915726 2.754694 6.370853 5.485497 6.442050 2.166575 1.105322 2.174559 3.397476 2.746599 4.589214 4.128060 4.885328 5.243520 4.239053 4.137587 3.088744 7.259819 6.506093 6.606480 6.479533 5.759348 4.879819 6.604061 6.690934 7.288186 2.530392 3.090215 1.780160 0.000000 5.680550 5.589378 7.632361 6.913730 6.818322 4.725174 8.893833 8.233087 7.893636 3.587033 2.763799 2.177291 1.097619 3.432580 2.177815 3.916989 3.442608 6.779161 7.501893 6.729353 4.617031 9.640351 8.767475 9.449580 9.000179 8.839917 7.553619 8.186079 7.599537 8.847945 4.259333 3.254129 2.453323 3.704434 0.000000 5.429575 4.367631 6.665673 6.686170 5.799800 4.503590 8.119348 6.509232 7.725989 3.336068 2.752241 2.177711 3.431998 1.097452 3.917649 2.177389 3.443248 7.128979 5.971785 6.344862 5.214375 8.849172 8.498366 8.328163 7.379515 6.732419 5.592517 7.546389 7.946403 8.697151 2.862229 3.996094 3.770988 2.567452 4.339974 0.000000 7.710268 7.662168 9.785379 9.077879 9.017938 6.889020 11.150805 10.147162 9.916735 5.511314 4.738109 3.454443 2.178518 3.916416 1.096220 3.438337 2.179535 9.087805 9.615161 9.071517 6.984764 11.849008 11.129240 11.685804 10.873361 10.727486 9.312605 10.036747 9.572081 10.943243 5.809584 5.132305 4.774526 5.529206 2.504527 5.013846 0.000000 7.526333 6.820543 9.049983 8.904933 8.273199 6.738188 10.542054 8.803613 9.782931 5.350476 4.730916 3.454161 3.915568 2.177394 3.437892 1.096201 2.179854 9.351508 8.473441 8.789322 7.393338 11.213266 10.917763 10.797401 9.572498 9.066573 7.803568 9.520681 9.849408 10.820853 4.876421 5.632031 5.568304 4.840188 5.013170 2.504394 4.346326 0.000000 8.472652 8.155219 10.381574 9.916719 9.617487 7.690520 11.857267 10.392510 10.734173 6.194019 5.470648 3.949499 3.444669 3.444685 2.182140 2.183000 1.095913 10.175222 10.020648 9.924089 8.100849 12.531597 12.053023 12.265840 11.123298 10.830371 9.423165 10.616857 10.555873 11.805290 6.055253 6.083342 5.950767 5.961720 4.348727 4.349196 2.514116 2.514387 0.000000 1.3279715 0.1668509 0.1621435 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= 209 209 209 209 210 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 53724 LenC2= 9356 LenP2D= 30072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.13D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.884279387415 -734.001709592970 -0.117430205556 -734.233957291837 -0.232247698867 -734.237750884799 -0.003793592962 -734.242769151288 -0.005018266489 -734.242939791773 -0.000170640485 -734.242949185461 -0.000009393688 -734.242953250050 -0.000004064589 -734.243006482896 -0.000053232847 -734.243006847766 -0.000000364869 -734.243006790568 0.000000057197 -734.243006897778 -0.000000107209 -734.243006901030 -0.000000003252 -734.243006901151 -0.000000000122 -734.243006901215 -0.000000000063 -734.243006901186 0.000000000029 -734.243006901 16 7.312020899646e+02 -4.131018945337e+03 1.455015171207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.26598531e-01 -2.43391213e-02 -4.38495301e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010209297 -0.018834547 0.002045525 -0.014307146 0.018181212 0.006710342 0.006739129 0.003998004 -0.007229257 0.001654493 -0.001080116 0.002509581 0.004330071 0.002948415 0.004813117 -0.003286613 -0.000140811 0.019006029 0.002529011 -0.000715855 0.001613815 -0.009406081 -0.003091097 0.003808505 0.003727161 -0.005241635 0.000621410 -0.003310867 -0.000902388 0.002190755 -0.001687694 0.000963623 -0.007934357 0.006676848 0.001155105 -0.010249090 0.001182215 -0.003363239 -0.000156217 0.001224908 0.003395063 0.000548367 -0.004394495 -0.009917840 0.002001936 -0.004670173 0.009170677 0.004008780 -0.008961020 -0.000613729 0.004177731 0.005081904 0.002211319 -0.001545651 0.007424054 -0.000928570 -0.002274810 0.005691080 -0.000651854 -0.007492835 -0.002060124 0.000475550 -0.007656067 0.003013718 -0.004449056 0.001905631 -0.000329982 0.000565623 -0.008380192 0.001911626 0.005957972 0.002627868 0.004576939 -0.005362106 0.001708587 0.003755296 0.006874217 0.001463793 -0.001001696 -0.000041262 0.001303162 -0.000725940 0.002490316 0.002073629 -0.001348784 -0.002001183 -0.004059883 0.006642154 -0.001454012 -0.000980096 0.001870504 -0.001382268 -0.006305445 0.001258748 0.002550813 -0.005918782 0.000463121 -0.000772523 0.002321211 0.000555486 0.000182368 0.002530552 0.003107818 -0.004399350 -0.002679671 0.002962253 0.004916014 -0.001641533 -0.002601016 -0.004549791 0.000633656 -0.002728946 0.004198090 0.001572693 -0.005348663 -0.000341151 0.002307211 0.019006029 0.005240601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.256293820405 -734.257080618964 -0.000786798559 -734.257082509860 -0.000001890896 -734.257238704937 -0.000156195077 -734.257237014047 0.000001690890 -734.257239479503 -0.000002465456 -734.257239473973 0.000000005530 -734.257239491153 -0.000000017179 -734.257239491740 -0.000000000587 -734.257239491848 -0.000000000108 -734.257239491830 0.000000000018 -734.257239492 11 7.304171593627e+02 -4.104522032645e+03 1.442228858807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -18.763658 -18.761171 -9.988061 -9.951693 -9.942653 -9.918180 -9.907181 -9.899660 -9.899322 -9.898330 -9.897016 -9.895909 -9.893017 -9.892959 -9.891521 -9.885283 -9.877723 -0.966702 -0.902974 -0.770483 -0.755047 -0.713121 -0.675291 -0.665810 -0.662028 -0.620822 -0.618432 -0.583919 -0.565277 -0.538324 -0.532124 -0.511204 -0.488034 -0.456172 -0.446484 -0.432716 -0.423769 -0.415851 -0.404384 -0.399172 -0.391123 -0.373551 -0.365736 -0.360369 -0.355736 -0.353600 -0.347323 -0.339173 -0.334168 -0.330992 -0.321786 -0.314775 -0.305294 -0.302619 -0.300560 -0.291158 -0.288365 -0.283368 -0.266946 -0.264452 -0.218259 -0.217418 -0.209937 -0.206154 -0.030702 -0.028618 0.057394 0.065153 0.076527 0.094237 0.099695 0.099981 0.102152 0.110831 0.114232 0.118933 0.123632 0.132413 0.134980 0.137270 0.143795 0.145234 0.148368 0.152774 0.155183 0.162055 0.169459 0.172090 0.174167 0.177229 0.182579 0.196598 0.200784 0.206628 0.209433 0.214944 0.217585 0.218946 0.224447 0.232950 0.239110 0.248400 0.252823 0.268349 0.269526 0.273622 0.282725 0.284660 0.293157 0.311001 0.315421 0.322012 0.329845 0.333184 0.337200 0.347458 0.353811 0.358135 0.360701 0.372818 0.374207 0.378218 0.385203 0.398425 0.399559 0.405266 0.409948 0.415418 0.416927 0.429598 0.439249 0.442621 0.448845 0.462801 0.486846 0.488588 0.497032 0.505371 0.510430 0.531449 0.533716 0.553040 0.577363 0.589979 0.614978 0.618370 0.632348 0.640303 0.667939 0.674948 0.681889 0.752672 0.765160 0.791353 0.845417 0.859928 0.875671 0.897744 0.908921 0.910673 0.925023 0.932719 0.939949 0.948953 0.955297 0.984517 1.008349 1.023266 1.039886 1.044634 1.052614 1.062581 1.069365 1.073304 1.093299 1.107877 1.113523 1.127635 1.131334 1.156755 1.163315 1.171698 1.185144 1.196103 1.227069 1.237083 1.273832 1.290070 1.304345 1.314380 1.328217 1.344325 1.433132 1.481597 1.509488 1.768859 1.831285 22.329890 22.451635 22.508996 22.548282 22.560850 22.587036 22.617845 22.629773 22.654909 22.659559 22.668951 22.680783 22.690207 22.691828 22.784058 41.550945 41.580008 29.116979 29.116598 15.960483 15.959529 15.957813 15.959470 15.955752 15.956038 15.955924 15.956371 15.955064 15.954942 15.956423 15.956841 15.955715 15.955573 15.956272 2.308651 2.674201 1.470389 1.422419 1.468901 1.543618 1.602169 1.565659 1.451550 1.455020 1.605353 1.480649 1.431132 1.608676 1.360598 1.321747 1.251579 1.302634 1.175971 1.154248 1.093683 1.244580 1.279857 1.225707 1.298546 1.209755 1.240824 1.188956 1.222481 1.142658 1.238017 1.161682 1.305255 1.259344 1.298794 1.405013 1.125832 1.209947 1.349030 1.457069 1.332929 1.823543 2.033275 1.163760 2.096451 1.246754 2.313884 1.367565 1.434918 1.781635 1.919823 1.284093 1.168402 1.359324 1.505488 1.460632 1.304307 1.090222 1.124934 1.193393 1.224230 1.123791 1.165287 1.175532 1.186493 1.228154 1.475134 1.214253 1.362089 1.322344 1.049664 1.268721 1.358128 1.252888 1.422397 1.604444 1.293894 1.558456 1.632247 1.360977 1.400033 1.241479 1.365346 1.686598 1.495383 1.219341 1.330731 1.293870 1.272156 1.392900 1.293490 1.351280 1.275529 1.691125 1.456756 1.673751 1.697341 1.631216 1.620286 1.628698 1.864687 1.729063 1.754482 1.826568 1.675004 1.864915 2.002471 2.055247 1.797804 1.638523 2.000736 1.947956 2.295665 2.009454 2.250831 2.209876 2.222492 1.926519 1.949189 2.029954 1.787000 1.831092 1.940457 2.189938 1.988876 2.140772 2.052964 2.140636 2.402693 1.942557 3.017222 1.939499 2.041338 1.960007 2.668160 2.289782 2.540775 2.633828 2.834958 2.908326 2.907854 2.918770 3.040338 2.943749 2.917259 2.948833 2.981086 2.976227 3.031277 2.919426 2.934529 2.907673 2.998236 2.786298 2.805796 2.741436 2.800085 2.721179 2.708538 2.665504 2.721490 2.727007 2.712844 2.656529 2.651887 2.827229 2.706321 2.699277 2.720963 2.877585 2.860158 2.896453 2.830121 2.702228 2.911079 2.856733 3.005266 2.968432 5.310270 5.236650 57.407545 57.407949 57.411987 57.407775 57.406346 57.405703 57.393549 57.402861 57.395352 57.393755 57.392218 57.392166 57.388218 57.378363 57.381605 105.843585 105.845223 7.304171593627D+02 PT5273.700S 2017-12-18T03:37:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.259393 -0.234582 0.334174 -0.020587 -0.408113 0.039461 -0.771102 -0.747667 -0.777230 -0.450256 -0.602882 0.517273 -0.420820 -0.419923 -0.233967 -0.233925 -0.249293 0.197631 0.228535 0.194847 0.208181 0.221409 0.215665 0.221804 0.222666 0.206621 0.257803 0.247265 0.232650 0.212317 0.244398 0.241571 0.209889 0.211513 0.240497 0.241273 0.226069 0.226142 0.230085 0.00000 -9.91818 -9.90718 -9.89966 -9.89932 -9.89833 -9.89702 -9.89591 -9.89302 -9.89296 -9.89152 -9.88528 -9.87772 -0.96670 -0.90297 -0.77048 -0.75505 -0.71312 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85928 0.94568 0.93154 0.97479 1.20954 1.22020 0.20756 0.38958 0.38548 1.13241 0.85931 0.94647 0.91531 1.02943 1.06541 1.31292 0.26816 0.26035 0.45272 1.17438 0.81404 0.72825 0.45756 0.85269 0.85358 0.86383 -0.03528 0.00427 -0.04144 1.17450 0.81393 0.74010 0.57643 0.70726 0.89813 0.91716 -0.00050 0.06174 0.12402 1.17444 0.81402 0.74244 0.63663 0.71947 0.94304 0.91350 0.05732 0.22605 0.16247 1.17458 0.81396 0.76188 0.51586 0.87677 0.69911 0.89757 0.01486 0.03670 0.17253 1.17425 0.81428 0.72210 0.72090 0.87519 0.92124 0.91120 0.15803 0.23966 0.22023 1.17424 0.81428 0.72270 0.71104 0.93733 0.91106 0.86231 0.24977 0.21073 0.13486 1.17421 0.81427 0.72399 0.70971 0.91337 0.89519 0.91584 0.21072 0.19580 0.21561 1.17427 0.81410 0.72729 0.63587 0.84515 0.91651 0.91175 0.06305 0.19213 0.17507 1.17424 0.81418 0.71986 0.69889 0.86198 0.92034 0.89752 0.08055 0.21616 0.17759 1.17443 0.81397 0.75793 0.39695 0.89356 0.82656 0.84998 -0.13291 -0.01086 -0.06964 1.17440 0.81405 0.75186 0.55145 0.90412 0.83598 0.86965 0.07465 0.20982 0.23302 1.17439 0.81405 0.75176 0.55091 0.91118 0.84264 0.85747 0.12423 0.22084 0.15174 1.17442 0.81415 0.75560 0.51824 0.90923 0.83628 0.85647 0.07636 0.18635 0.10002 1.17442 0.81415 0.75544 0.52142 0.90197 0.83427 0.86598 0.01018 0.16598 0.18733 1.17442 0.81418 0.75439 0.53267 0.91970 0.82902 0.85458 0.14506 0.12190 0.09867 0.51591 0.29962 0.51640 0.25314 0.51341 0.29980 0.51529 0.30659 0.51073 0.26526 0.51032 0.27830 0.50942 0.27337 0.51203 0.27604 0.51049 0.28924 0.50731 0.23409 0.50956 0.25004 0.50873 0.25698 0.51039 0.27554 0.51007 0.25102 0.51047 0.26088 0.51381 0.29329 0.51002 0.24929 0.51658 0.25429 0.51592 0.24755 0.51649 0.26187 0.51644 0.26152 0.51618 0.25821 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.256062 -0.242505 0.328104 -0.012782 -0.389370 0.036174 -0.757078 -0.728309 -0.768715 -0.455200 -0.561319 0.500031 -0.419005 -0.399224 -0.227130 -0.231125 -0.244582 0.184475 0.230460 0.186798 0.178118 0.224005 0.211380 0.217203 0.211928 0.200270 0.258600 0.240401 0.234286 0.214074 0.238909 0.228650 0.192903 0.240696 0.229126 0.236524 0.221640 0.222040 0.225610 0.00000 9.22488123e-01 -8.79285780e-02 -5.23562648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3447 -0.2235 -1.3308 2.7053 -90.1476 -104.8010 -101.0693 2.2326 -4.0899 5.0390 8.5250 -6.1283 -2.3967 2.2326 -4.0899 5.0390 -22.5522 19.4187 5.5234 -4.7404 -11.1988 13.6848 -14.2540 4.6176 2.7062 -17.7810 -7534.9620 -768.2236 -549.3671 254.9984 -127.6303 186.3545 -5.4691 -44.6213 -3.3901 -1449.3186 -1408.9540 -217.7461 68.7904 -15.0826 45.0162 0 -734.2572395 7.689E-9 9.5E-6 6.3381612,-4.5562652,-1.781896,1.659847,-3.0407597,3.7463434 C01 [X(C15H22O2)] 0.9224881 -0.0879286 -0.5235626 @ -0.000003884 0.000015544 -0.000003814 0.000012691 0.000027078 -0.000002616 0.000017254 0.000003222 -0.000007207 -0.000011172 -0.000011414 -0.000001886 -0.000014513 -0.000009427 -0.000001010 0.000002722 -0.000051191 0.000005089 -0.000006398 -0.000007797 -0.000002389 0.000000497 -0.000000577 -0.000006109 -0.000009823 -0.000004699 0.000011685 -0.000003251 0.000011422 -0.000000580 0.000013931 -0.000000637 -0.000003816 -0.000019604 0.000012699 -0.000004480 0.000009754 0.000004550 0.000014465 0.000011909 -0.000006426 -0.000004000 -0.000009674 0.000005395 0.000010631 0.000008488 -0.000002911 0.000005591 0.000009143 0.000011127 0.000004824 -0.000004120 -0.000008925 0.000003313 0.000004171 -0.000005532 -0.000012510 0.000005219 -0.000012540 -0.000009971 0.000000669 -0.000001953 0.000003243 -0.000000831 -0.000004718 -0.000006324 -0.000001857 -0.000010224 -0.000001270 0.000001610 -0.000008165 -0.000006623 0.000005947 0.000000760 -0.000008025 -0.000000490 0.000003968 -0.000006684 -0.000000298 0.000003823 -0.000001709 0.000001903 0.000005826 0.000009288 -0.000003605 -0.000001802 0.000010318 -0.000002070 -0.000008591 0.000003822 0.000009420 0.000001919 0.000009117 -0.000000896 0.000002018 0.000008144 -0.000010892 -0.000007083 0.000009901 0.000004159 -0.000003406 -0.000003723 -0.000006277 0.000004985 -0.000004315 -0.000005501 0.000016592 -0.000019271 -0.000005218 0.000004970 0.000008695 0.000001896 0.000015724 -0.000002713 -0.000001009 0.000016397 0.000002918 212.15929999999992 AuxInfo=1/0/N:9,7,8,17,15,16,13,14,11,10,5,4,12,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000234946 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:9,7,8,17,15,16,13,14,11,10,5,4,12,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29344.inp" -scrdir="/scratch/" chk=000234946-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 000234946 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000201 0.000053 0.089579 0.027736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.084715e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.6187681260 214 496 214 64 64 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:9,7,8,17,15,16,13,14,11,10,5,4,12,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411039 0.000000 2.503543 2.516393 0.000000 1.489144 2.889742 1.567561 0.000000 2.844959 1.473496 1.557192 2.500144 0.000000 1.459289 1.465498 2.915397 2.435255 2.406422 0.000000 3.860540 3.838192 1.547865 2.555200 2.509446 4.270916 0.000000 3.055286 3.043780 1.546541 2.577912 2.539189 3.628544 2.547206 0.000000 2.405603 4.298491 2.631851 1.529077 3.923266 3.731162 3.204326 3.105746 0.000000 2.417727 2.426211 4.301736 3.765153 3.743857 1.523207 5.739230 4.681477 4.815101 0.000000 3.816693 2.977291 5.298641 4.988427 4.331132 2.555815 6.632762 5.771426 6.205856 1.552558 0.000000 4.964828 4.352601 6.662084 6.284090 5.772195 3.904830 8.062006 6.948212 7.356171 2.547825 1.521584 0.000000 5.767141 5.500879 7.686478 7.095331 6.853064 4.800957 9.042163 8.096647 8.077947 3.463062 2.560930 1.418580 0.000000 5.629880 4.840873 7.164191 6.971991 6.305129 4.680189 8.623714 7.161635 7.986447 3.319473 2.554623 1.419644 2.436886 0.000000 6.972238 6.765767 8.959031 8.360021 8.163281 6.102724 10.359148 9.243024 9.252286 4.677913 3.863138 2.465118 1.413911 2.820215 0.000000 6.857821 6.238368 8.512852 8.254267 7.706626 6.006799 9.993881 8.432796 9.171348 4.571262 3.857735 2.464563 2.819384 1.412719 2.443203 0.000000 7.454617 7.083843 9.330243 8.881200 8.540851 6.620599 10.792802 9.396638 9.753274 5.137128 4.374765 2.853587 2.450322 2.450616 1.413895 1.414774 0.000000 2.115381 3.227154 2.177663 1.117722 2.705576 2.641999 2.715545 3.517898 2.177163 4.042639 5.070189 6.441089 7.120035 7.309629 8.448649 8.608362 9.120517 0.000000 3.830239 2.061700 2.208018 3.482635 1.103182 3.330696 2.827944 2.737322 4.794089 4.486793 4.879200 6.256015 7.439599 6.616600 8.705204 8.010176 8.960085 3.747252 0.000000 3.262052 2.121519 2.199875 2.774590 1.115102 2.676977 2.679788 3.505691 4.238850 4.074570 4.477432 5.989561 6.925053 6.718741 8.297903 8.124853 8.830947 2.505231 1.806585 0.000000 2.103516 2.100196 3.256375 2.649465 2.620892 1.120754 4.326159 4.325428 4.000436 2.211236 2.819043 4.246564 4.928677 5.252985 6.308940 6.564933 7.020538 2.360017 3.608604 2.397403 0.000000 4.281733 4.695616 2.203930 2.893293 3.489860 4.985065 1.104363 2.768752 2.980051 6.404236 7.449196 8.827880 9.785336 9.356495 11.070697 10.691434 11.487121 3.185830 3.810162 3.736082 5.110645 0.000000 4.101522 4.139817 2.211641 2.751870 2.804622 4.386598 1.107315 3.521196 3.480840 5.907662 6.699599 8.179701 9.043637 8.898635 10.407865 10.280631 10.972584 2.442340 3.271302 2.511683 4.154564 1.789474 0.000000 4.672804 4.126144 2.195462 3.519494 2.711758 4.873016 1.106718 2.837721 4.243785 6.297254 7.035225 8.466106 9.535196 8.929370 10.845053 10.313861 11.200940 3.696840 2.579032 2.937284 4.965233 1.781530 1.788464 0.000000 3.535839 4.061177 2.203814 2.885715 3.513983 4.420145 2.795909 1.104872 2.837526 5.444738 6.668432 7.795437 8.886086 8.003672 9.999834 9.221495 10.154835 3.869394 3.760455 4.366979 5.085106 2.560764 3.801572 3.197640 0.000000 4.017386 3.398395 2.191722 3.537645 2.763178 4.323263 2.808038 1.106441 4.153093 5.338470 6.231350 7.403968 8.641755 7.500448 9.774957 8.778379 9.840111 4.349951 2.499703 3.756419 4.990918 3.112726 3.843705 2.648182 1.784442 0.000000 2.694656 2.730441 2.193741 2.796420 2.804135 3.217270 3.510388 1.102944 3.359864 3.969718 5.112647 6.145264 7.317410 6.250626 8.385091 7.468797 8.455831 3.817440 3.079323 3.846219 4.129233 3.788812 4.373700 3.844612 1.793045 1.789597 0.000000 2.650292 4.487799 2.924032 2.179404 4.268931 4.046421 3.674216 2.810875 1.102875 4.934132 6.403057 7.433217 8.234829 7.884201 9.320113 9.010100 9.676341 3.100022 5.013430 4.822459 4.573917 3.347283 4.212065 4.579973 2.325377 3.872353 2.898053 0.000000 2.628596 4.845139 3.565575 2.165678 4.664370 3.965395 4.158159 4.118826 1.103503 4.863950 6.276555 7.328776 7.872676 8.062636 9.006025 9.172084 9.605764 2.483593 5.632777 4.843604 4.112211 3.967949 4.235787 5.233632 3.885340 5.192581 4.206338 1.783319 0.000000 3.391607 4.993777 2.902889 2.186804 4.317332 4.592600 2.904373 3.448616 1.104036 5.803474 7.124728 8.347539 9.077905 8.995780 10.287331 10.213767 10.811523 2.551582 5.087807 4.524902 4.727237 2.383416 3.110995 3.946107 2.999905 4.356701 3.987889 1.795295 1.789786 0.000000 2.659109 2.635472 4.408960 4.043757 3.999969 2.141873 5.935748 4.408654 4.939852 1.105039 2.194664 2.791430 3.879004 3.075806 4.885542 4.273058 5.051925 4.580700 4.596241 4.587013 3.102362 6.517651 6.295776 6.430996 5.134340 5.019133 3.509317 4.811227 5.092332 5.961908 0.000000 2.592217 3.374568 4.872718 3.996824 4.539467 2.143766 6.261266 5.310476 4.809343 1.105236 2.196906 2.808707 3.299576 3.729336 4.447888 4.775289 5.078793 4.191222 5.398461 4.760293 2.566739 6.823449 6.346899 6.954241 5.924380 6.101403 4.612261 4.969736 4.607866 5.841567 1.780905 0.000000 4.099596 3.370570 5.530823 5.111683 4.504480 2.791235 6.716155 6.264484 6.375954 2.181348 1.108132 2.165945 2.680689 3.434513 4.081428 4.611866 4.874506 4.948062 5.133490 4.372519 2.594401 7.575355 6.599082 7.157026 7.152574 6.753898 5.750242 6.749670 6.361064 7.226204 3.100468 2.533917 0.000000 4.111908 2.587416 5.086063 5.111548 3.915726 2.754694 6.370853 5.485497 6.442049 2.166575 1.105322 2.174559 3.397477 2.746599 4.589215 4.128061 4.885328 5.243520 4.239053 4.137587 3.088744 7.259819 6.506092 6.606480 6.479532 5.759348 4.879819 6.604061 6.690934 7.288185 2.530392 3.090216 1.780160 0.000000 5.680551 5.589378 7.632361 6.913731 6.818323 4.725174 8.893833 8.233087 7.893636 3.587033 2.763799 2.177292 1.097619 3.432580 2.177815 3.916989 3.442608 6.779161 7.501893 6.729353 4.617031 9.640351 8.767475 9.449581 9.000179 8.839918 7.553618 8.186080 7.599537 8.847945 4.259334 3.254129 2.453323 3.704434 0.000000 5.429575 4.367630 6.665673 6.686170 5.799800 4.503590 8.119348 6.509232 7.725989 3.336067 2.752241 2.177711 3.431998 1.097452 3.917649 2.177389 3.443248 7.128979 5.971784 6.344862 5.214374 8.849171 8.498366 8.328162 7.379515 6.732419 5.592516 7.546389 7.946403 8.697150 2.862229 3.996094 3.770987 2.567452 4.339974 0.000000 7.710267 7.662167 9.785379 9.077879 9.017939 6.889020 11.150805 10.147162 9.916734 5.511313 4.738108 3.454443 2.178517 3.916416 1.096219 3.438337 2.179535 9.087804 9.615161 9.071517 6.984763 11.849008 11.129240 11.685804 10.873360 10.727485 9.312604 10.036747 9.572080 10.943242 5.809584 5.132305 4.774525 5.529207 2.504527 5.013846 0.000000 7.526333 6.820543 9.049983 8.904933 8.273199 6.738188 10.542054 8.803613 9.782930 5.350475 4.730916 3.454160 3.915568 2.177393 3.437892 1.096201 2.179854 9.351507 8.473441 8.789322 7.393338 11.213266 10.917762 10.797401 9.572498 9.066573 7.803568 9.520681 9.849408 10.820852 4.876421 5.632031 5.568304 4.840188 5.013170 2.504394 4.346326 0.000000 8.472652 8.155219 10.381575 9.916720 9.617488 7.690521 11.857267 10.392511 10.734173 6.194019 5.470648 3.949499 3.444670 3.444685 2.182140 2.183001 1.095914 10.175222 10.020648 9.924089 8.100849 12.531597 12.053024 12.265841 11.123298 10.830372 9.423165 10.616857 10.555874 11.805290 6.055253 6.083342 5.950767 5.961720 4.348727 4.349197 2.514116 2.514388 0.000000 C15H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:9,7,8,17,15,16,13,14,11,10,5,4,12,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3279715 0.1668509 0.1621435 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= 53724 LenC2= 9356 LenP2D= 30072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.13D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.920531979010 -734.030509002711 -0.109977023701 -734.247413885341 -0.216904882631 -734.251338972701 -0.003925087359 -734.257049542231 -0.005710569530 -734.257236488461 -0.000186946230 -734.257245288156 -0.000008799695 -734.257249692408 -0.000004404252 -734.257281537375 -0.000031844967 -734.257281750977 -0.000000213602 -734.257281724516 0.000000026461 -734.257281797471 -0.000000072955 -734.257281803267 -0.000000005796 -734.257281803306 -0.000000000039 -734.257281803302 0.000000000004 -734.257281803 15 7.304169735998e+02 -4.104522056802e+03 1.442229033273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607003. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.46D+02 8.47D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 5.93D+01 2.08D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.44D-01 5.88D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 2.72D-05 7.26D-04. 56 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 8.84D-09 1.00D-05. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 4.31D-13 4.83D-08. 1 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 3.03D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 528 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.535 8.871 143.271 11.530 -14.496 133.748 313.713 22.657 258.744 29.286 -44.565 240.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2578.400S 2017-12-18T03:48:40.000+01:00 -18.76364 -18.76119 -9.98807 -9.95169 -9.94265 -9.91818 -9.90718 -9.89966 -9.89933 -9.89833 -9.89702 -9.89591 -9.89301 -9.89296 -9.89152 -9.88528 -9.87772 -0.96670 -0.90297 -0.77049 -0.75504 -0.71312 -0.67529 -0.66581 -0.66203 -0.62082 -0.61843 -0.58392 -0.56527 -0.53832 -0.53212 -0.51121 -0.48803 -0.45617 -0.44648 -0.43272 -0.42377 -0.41585 -0.40438 -0.39917 -0.39112 -0.37355 -0.36573 -0.36037 -0.35573 -0.35360 -0.34732 -0.33917 -0.33417 -0.33099 -0.32178 -0.31477 -0.30529 -0.30262 -0.30056 -0.29116 -0.28836 -0.28337 -0.26694 -0.26445 -0.21826 -0.21742 -0.20994 -0.20615 -0.03071 -0.02861 0.05740 0.06515 0.07653 0.09423 0.09969 0.09998 0.10216 0.11084 0.11424 0.11894 0.12364 0.13241 0.13498 0.13727 0.14380 0.14523 0.14837 0.15278 0.15518 0.16206 0.16946 0.17210 0.17417 0.17723 0.18258 0.19661 0.20078 0.20663 0.20944 0.21495 0.21759 0.21895 0.22444 0.23295 0.23911 0.24840 0.25282 0.26835 0.26954 0.27363 0.28273 0.28464 0.29320 0.31099 0.31542 0.32202 0.32985 0.33319 0.33721 0.34745 0.35381 0.35813 0.36070 0.37282 0.37420 0.37822 0.38522 0.39843 0.39957 0.40526 0.40995 0.41542 0.41690 0.42958 0.43925 0.44262 0.44884 0.46281 0.48685 0.48860 0.49703 0.50536 0.51042 0.53142 0.53372 0.55303 0.57732 0.58998 0.61498 0.61836 0.63232 0.64031 0.66789 0.67495 0.68189 0.75268 0.76515 0.79137 0.84542 0.85993 0.87566 0.89775 0.90892 0.91067 0.92502 0.93273 0.93995 0.94895 0.95528 0.98453 1.00834 1.02326 1.03990 1.04461 1.05261 1.06259 1.06937 1.07330 1.09330 1.10788 1.11354 1.12764 1.13135 1.15675 1.16331 1.17170 1.18515 1.19610 1.22708 1.23708 1.27384 1.29007 1.30435 1.31438 1.32822 1.34432 1.43314 1.48160 1.50949 1.76886 1.83129 22.32989 22.45163 22.50899 22.54828 22.56085 22.58704 22.61785 22.62977 22.65491 22.65956 22.66895 22.68078 22.69021 22.69183 22.78406 41.55096 41.58000 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.255991 -0.242492 0.328118 -0.012776 -0.389436 0.036014 -0.757040 -0.728256 -0.768835 -0.455230 -0.561233 0.499957 -0.418878 -0.399289 -0.227127 -0.231121 -0.244592 0.184515 0.230444 0.186818 0.178222 0.223982 0.211363 0.217176 0.211914 0.200231 0.258623 0.240425 0.234314 0.214107 0.238923 0.228668 0.192885 0.240674 0.229094 0.236523 0.221652 0.222030 0.225622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.255991 -0.242492 0.328118 0.171739 0.027825 0.214236 -0.104518 -0.057489 -0.079989 0.012361 -0.127673 0.499957 -0.189784 -0.162766 -0.005475 -0.009091 -0.018970 0.00000 -9.20643767e-01 1.20455025e-01 -5.20198542e-01 2.15535099e+02 8.87109195e+00 1.43271439e+02 1.15299802e+01 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