Gaussian 09 GINC-KIMIK2028 CBGUSER 000073918 EM64L-G09RevD.01 6-Jun-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 136.1064 0 1 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-790.inp" -scrdir="/scratch/" chk=000073918.chk nprocshared=4 mem=7GB #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 000073918 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 16 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 15.9949146 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 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 11 28 29 1.2329 1.5282 1.5279 1.0976 1.091 1.5294 1.0921 1.0975 1.5346 1.0975 1.0974 1.536 1.0976 1.097 1.5369 1.0988 1.0955 1.5302 1.0977 1.0961 1.5338 1.0956 1.0984 1.5202 1.0941 1.0971 1.5173 1.0974 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 1 1 9 2 2 2 2 2 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 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 9 10 10 113.4781 108.4819 112.0134 108.5026 108.6993 105.2907 113.7544 111.568 108.5547 108.552 108.532 105.5161 116.8462 108.1201 108.7206 108.5318 108.1029 106.0016 116.2967 107.8394 109.3078 108.2893 108.5311 106.1056 116.1947 106.1141 110.5825 107.2467 110.8652 105.064 114.9186 107.0482 109.4421 108.2092 110.9149 105.8336 114.6152 110.5092 106.4478 112.2023 106.3525 106.089 112.149 111.4035 109.6017 111.0291 105.8928 106.4478 113.5332 109.3108 111.1701 105.4768 110.6089 106.3253 120.7777 121.1022 118.0694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 8 8 28 28 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10 10 10 10 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 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 11 11 11 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 1 10 1 10 1 10 1 9 1 9 1 9 168.1421 44.9292 -70.9262 -71.1949 165.5922 49.7369 44.594 -78.6189 165.5258 -57.5929 179.6933 65.0388 -178.2443 59.0419 -55.6126 67.7483 -54.9655 -169.62 -59.6207 178.5929 63.6612 65.2234 -56.5629 -171.4946 179.4348 57.6485 -57.2833 -57.6008 -176.6825 69.8977 64.8999 -54.1819 -167.6017 179.4484 60.3666 -53.0532 -49.0963 -169.2859 76.4538 72.4522 -47.7374 -161.9978 -172.7807 67.0297 -47.2307 96.8233 -31.1403 -145.9082 -144.7129 87.3235 -27.4444 -30.5354 -158.499 86.7331 93.0976 -32.0499 -149.5926 -147.3553 87.4973 -30.0455 -31.6842 -156.8316 85.6256 -98.6661 143.8817 26.8098 28.4357 -89.0166 153.9116 144.0111 26.5588 -90.513 58.0414 -124.52 -176.6055 0.8331 -61.4636 115.975 -47.4537 135.1164 72.206 -105.2239 -173.2285 9.3416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5121 LenP2D= 18061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.53D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00347 0.00415 0.00550 0.00843 0.00965 0.01295 0.01562 0.02264 0.03133 0.03221 0.03330 0.03467 0.03731 0.04072 0.04145 0.04462 0.04624 0.04689 0.04775 0.04849 0.04983 0.05210 0.05658 0.05949 0.06221 0.07805 0.08084 0.08389 0.08638 0.08760 0.08778 0.08821 0.08997 0.09102 0.09271 0.09335 0.09730 0.12455 0.12537 0.12646 0.12802 0.12926 0.13610 0.13829 0.15869 0.21196 0.21953 0.22530 0.22706 0.24315 0.24979 0.27345 0.28126 0.28357 0.28688 0.29210 0.29393 0.29512 0.30340 0.30486 0.32102 0.33806 0.33831 0.33914 0.33950 0.33957 0.33964 0.33977 0.33981 0.34011 0.34026 0.34109 0.34136 0.34241 0.34305 0.34355 0.34531 0.35506 0.35847 0.83006 RFO step: Lambda=-1.55464980D-07. 1 2 0.00068325 0.00000034 0.00000042 0.00000033 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 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 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 2.38769 2.92254 2.92926 2.09660 2.08584 2.92587 2.09247 2.09652 2.93869 2.09602 2.09840 2.93462 2.09695 2.09627 2.94417 2.09542 2.09613 2.95143 2.09155 2.09057 2.94868 2.09262 2.09119 2.90289 2.08837 2.09512 2.89757 2.10035 2.08895 1.98972 1.90161 1.92416 1.89550 1.90211 1.84497 2.00603 1.91220 1.90411 1.89068 1.90257 1.84107 2.04119 1.89020 1.90229 1.89288 1.87473 1.85398 2.01398 1.88995 1.91213 1.89710 1.88832 1.85602 2.05227 1.85865 1.91773 1.88088 1.90427 1.83729 1.99885 1.88921 1.93831 1.90065 1.87646 1.85483 2.02381 1.93074 1.88238 1.88697 1.87577 1.85640 1.96135 1.93711 1.88370 1.94472 1.85412 1.87790 2.00283 1.88817 1.93685 1.83491 1.93563 1.85607 2.08858 2.09594 2.09807 2.97060 0.83737 -1.17004 -1.19241 2.95756 0.95015 0.82488 -1.30835 2.96743 -0.94665 -3.09049 1.18285 -3.07021 1.06913 -0.94072 1.21104 -0.93281 -2.94265 -1.05845 3.09468 1.07732 1.08634 -1.04371 -3.06107 3.08135 0.95130 -1.06606 -1.02519 -3.13553 1.16632 1.11727 -0.99307 -2.97440 3.11423 1.00389 -0.97744 -0.84326 -2.96709 1.28626 1.28296 -0.84087 -2.87070 -2.99169 1.16766 -0.86217 1.61034 -0.54604 -2.56962 -2.57410 1.55270 -0.47087 -0.58779 -2.74417 1.51543 1.54308 -0.64771 -2.70149 -2.62255 1.46985 -0.58393 -0.61982 -2.81061 1.41880 -1.59588 2.64522 0.61532 0.58315 -1.45894 2.79435 2.58052 0.53844 -1.49146 0.96825 -2.21041 -3.12830 -0.02377 -1.08797 2.01655 -0.76625 2.41256 1.30599 -1.79839 -2.97808 0.20074 -0.00003 0.00004 0.00004 0.00005 0.00000 -0.00001 0.00005 0.00007 0.00000 0.00003 0.00005 0.00003 0.00001 0.00006 -0.00001 0.00004 0.00004 -0.00005 0.00003 0.00005 -0.00004 0.00004 0.00005 -0.00002 0.00006 0.00005 0.00001 0.00002 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00004 0.00004 -0.00003 0.00005 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00004 0.00004 -0.00004 0.00001 0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00006 -0.00002 -0.00002 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00011 -0.00011 -0.00006 -0.00014 -0.00013 -0.00001 -0.00008 -0.00008 0.00025 0.00018 0.00019 0.00026 0.00018 0.00019 0.00024 0.00016 0.00017 0.00002 -0.00004 -0.00002 0.00008 0.00003 0.00004 0.00009 0.00004 0.00006 -0.00018 -0.00016 -0.00018 -0.00012 -0.00010 -0.00012 -0.00010 -0.00008 -0.00010 -0.00013 -0.00012 -0.00013 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00010 0.00004 -0.00003 -0.00001 0.00003 -0.00005 -0.00003 0.00003 -0.00005 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00004 0.00007 0.00004 0.00009 0.00011 0.00005 0.00010 0.00012 -0.00042 0.00023 -0.00040 0.00025 -0.00043 0.00022 0.00054 -0.00012 0.00047 -0.00019 0.00050 -0.00016 -0.00003 0.00014 0.00021 0.00013 -0.00002 -0.00004 0.00010 0.00019 0.00004 0.00008 0.00015 0.00005 0.00004 0.00018 0.00003 0.00011 0.00010 -0.00019 0.00007 0.00013 -0.00015 0.00009 0.00014 -0.00013 0.00017 0.00015 0.00000 0.00006 0.00014 0.00013 -0.00012 0.00003 -0.00009 0.00004 0.00000 -0.00024 0.00009 0.00005 0.00000 0.00002 0.00011 0.00040 -0.00012 -0.00010 -0.00019 0.00002 -0.00005 -0.00018 -0.00001 0.00006 -0.00015 0.00023 0.00007 0.00021 0.00001 0.00003 -0.00022 -0.00007 0.00002 -0.00020 0.00007 -0.00023 0.00011 0.00021 0.00006 0.00027 -0.00017 -0.00003 0.00013 -0.00035 0.00015 0.00015 0.00002 0.00016 -0.00010 -0.00017 -0.00006 0.00014 -0.00043 -0.00018 -0.00007 0.00024 0.00028 0.00011 0.00005 -0.00017 -0.00004 0.00007 -0.00014 -0.00015 -0.00005 -0.00026 -0.00020 -0.00010 -0.00031 0.00077 0.00082 0.00100 0.00090 0.00095 0.00113 0.00093 0.00099 0.00116 -0.00049 -0.00015 -0.00026 -0.00053 -0.00020 -0.00031 -0.00040 -0.00007 -0.00017 -0.00011 0.00003 -0.00001 -0.00014 0.00001 -0.00004 -0.00028 -0.00013 -0.00018 0.00050 0.00045 0.00046 0.00025 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-0.00018 -0.00009 0.00018 -0.00049 -0.00019 -0.00008 0.00028 0.00030 0.00013 0.00005 -0.00017 -0.00008 -0.00005 -0.00025 -0.00021 -0.00018 -0.00039 -0.00021 -0.00018 -0.00039 0.00102 0.00100 0.00119 0.00115 0.00114 0.00132 0.00116 0.00115 0.00133 -0.00047 -0.00019 -0.00028 -0.00045 -0.00017 -0.00026 -0.00031 -0.00003 -0.00012 -0.00029 -0.00013 -0.00019 -0.00026 -0.00010 -0.00016 -0.00038 -0.00021 -0.00027 0.00037 0.00033 0.00033 0.00016 0.00012 0.00012 0.00027 0.00022 0.00023 -0.00112 -0.00142 -0.00147 -0.00116 -0.00147 -0.00152 -0.00128 -0.00159 -0.00164 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00027 0.00024 0.00025 0.00101 0.00134 0.00138 0.00112 0.00145 0.00149 0.00119 0.00153 0.00156 -0.00094 -0.00047 -0.00086 -0.00039 -0.00112 -0.00065 0.00063 0.00016 0.00007 -0.00040 0.00051 0.00004 2.38765 2.92267 2.92943 2.09673 2.08583 2.92582 2.09259 2.09671 2.93873 2.09611 2.09854 2.93469 2.09698 2.09645 2.94417 2.09554 2.09624 2.95121 2.09163 2.09070 2.94852 2.09270 2.09134 2.90276 2.08854 2.09528 2.89757 2.10041 2.08909 1.98979 1.90152 1.92421 1.89540 1.90215 1.84499 2.00575 1.91234 1.90413 1.89073 1.90257 1.84117 2.04157 1.89010 1.90215 1.89275 1.87473 1.85394 2.01381 1.88996 1.91218 1.89698 1.88854 1.85607 2.05249 1.85864 1.91778 1.88064 1.90418 1.83733 1.99865 1.88928 1.93808 1.90075 1.87667 1.85489 2.02412 1.93055 1.88231 1.88714 1.87538 1.85656 1.96155 1.93711 1.88385 1.94462 1.85394 1.87781 2.00301 1.88768 1.93666 1.83482 1.93591 1.85636 2.08871 2.09599 2.09791 2.97052 0.83732 -1.17029 -1.19262 2.95737 0.94976 0.82467 -1.30853 2.96705 -0.94563 -3.08949 1.18403 -3.06906 1.07026 -0.93940 1.21220 -0.93166 -2.94132 -1.05892 3.09449 1.07704 1.08589 -1.04388 -3.06134 3.08105 0.95128 -1.06618 -1.02548 -3.13566 1.16613 1.11701 -0.99316 -2.97456 3.11385 1.00368 -0.97771 -0.84288 -2.96676 1.28659 1.28312 -0.84076 -2.87058 -2.99142 1.16788 -0.86194 1.60923 -0.54746 -2.57109 -2.57526 1.55124 -0.47239 -0.58908 -2.74576 1.51379 1.54307 -0.64774 -2.70150 -2.62252 1.46985 -0.58391 -0.61955 -2.81037 1.41906 -1.59487 2.64656 0.61670 0.58427 -1.45749 2.79583 2.58172 0.53996 -1.48990 0.96731 -2.21088 -3.12916 -0.02416 -1.08910 2.01590 -0.76562 2.41273 1.30606 -1.79879 -2.97757 0.20077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000020 0.004211 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.888866e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 11 28 29 1.2635 1.5465 1.5501 1.1095 1.1038 1.5483 1.1073 1.1094 1.5551 1.1092 1.1104 1.5529 1.1097 1.1093 1.558 1.1088 1.1092 1.5618 1.1068 1.1063 1.5604 1.1074 1.1066 1.5361 1.1051 1.1087 1.5333 1.1115 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 1 1 9 2 2 2 2 2 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 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 9 10 10 114.0023 108.9543 110.2463 108.6039 108.983 105.7089 114.937 109.5611 109.0972 108.3281 109.009 105.4855 116.9515 108.3006 108.9932 108.4542 107.4141 106.2254 115.3928 108.2864 109.5572 108.6957 108.193 106.3421 117.5866 106.4926 109.8781 107.7663 109.1064 105.2691 114.5258 108.2436 111.0571 108.8995 107.5131 106.2739 115.9557 110.6234 107.8524 108.1154 107.474 106.364 112.3772 110.9885 107.9281 111.4242 106.2334 107.5956 114.7539 108.1843 110.9734 105.1325 110.9033 106.3447 119.6667 120.0884 120.2107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 8 8 28 28 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10 10 10 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 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 11 11 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 1 10 1 10 1 10 1 9 1 9 1 170.2026 47.9778 -67.0382 -68.3198 169.4554 54.4394 47.2621 -74.9627 170.0213 -54.2388 -177.0721 67.7721 -175.9103 61.2564 -53.8995 69.3875 -53.4458 -168.6017 -60.6449 177.3122 61.7258 62.2428 -59.8001 -175.3865 176.5486 54.5057 -61.0807 -58.7392 -179.6526 66.8253 64.0149 -56.8985 -170.4205 178.4323 57.5189 -56.0032 -48.315 -170.0017 73.6975 73.5083 -48.1784 -164.4792 -171.4113 66.902 -49.3988 92.2658 -31.2857 -147.2281 -147.4851 88.9634 -26.9791 -33.6781 -157.2296 86.828 88.4118 -37.1112 -154.7839 -150.261 84.216 -33.4567 -35.5129 -161.036 81.2914 -91.4372 151.5599 35.2553 33.4118 -83.5911 160.1043 147.853 30.8501 -85.4545 55.4765 -126.6471 -179.2383 -1.3619 -62.3363 115.5401 -43.9028 138.2298 74.8275 -103.0399 -170.6313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.619647 0.000000 4.072418 1.528234 0.000000 4.217756 1.527855 2.555445 0.000000 4.066046 2.560782 1.529410 3.916894 0.000000 4.053036 2.609003 3.128835 1.534575 4.471002 0.000000 2.997231 3.144514 2.603816 4.474796 1.536002 4.799036 0.000000 2.956036 3.189455 3.751092 2.607491 4.734372 1.536865 4.556131 0.000000 2.397705 3.617293 3.079596 4.565539 2.584877 4.383323 1.530245 3.813642 0.000000 2.398909 3.533702 3.571004 3.526592 4.170549 2.584194 3.722109 1.533771 2.604590 0.000000 1.232859 3.284264 3.336721 3.866528 3.420591 3.492856 2.531148 2.552075 1.520190 1.517306 0.000000 4.378675 1.097561 2.145596 2.145532 2.883566 3.522421 3.623189 4.189905 4.425454 4.608838 4.216331 0.000000 2.652326 1.090976 2.185313 2.143213 2.735889 2.911894 2.744064 2.938681 3.136655 3.161040 2.589117 1.739661 0.000000 3.973338 2.180640 1.092087 2.724600 2.143497 2.715013 2.883272 3.255892 2.797626 2.878370 2.995997 3.057868 2.667994 0.000000 5.157587 2.146501 1.097509 2.876538 2.147235 3.591498 3.520211 4.530511 4.092190 4.495613 4.414993 2.391358 3.061226 1.743112 0.000000 4.364604 2.140511 3.481014 1.097477 4.690200 2.151728 5.076385 2.886149 5.209996 4.054121 4.310321 2.443687 2.417029 3.747438 3.831910 0.000000 5.270725 2.148195 2.830198 1.097353 4.290096 2.146067 5.143424 3.519793 5.344524 4.403577 4.825380 2.430466 3.038582 3.054281 2.716556 1.752887 0.000000 4.844251 3.482374 2.138309 4.684549 1.097605 5.063851 2.149925 5.382018 2.918303 4.643201 4.029494 3.830020 3.761151 2.422682 2.432051 5.568410 4.923425 0.000000 4.684974 2.834094 2.156857 4.293612 1.097015 5.142693 2.152628 5.501089 3.502823 5.107312 4.259593 2.724521 3.050931 3.046277 2.451943 4.933538 4.563365 1.753918 0.000000 4.924356 3.499190 4.121956 2.120918 5.524078 1.098800 5.890361 2.137913 5.450298 3.419335 4.468084 4.263292 3.835796 3.729016 4.427182 2.387551 2.422420 6.100774 6.141762 0.000000 4.517422 2.959623 2.921663 2.176448 4.280782 1.095459 4.770978 2.182032 4.274830 2.667795 3.687535 3.904703 3.432487 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13248 0.85918 0.97355 0.85079 1.31570 1.00117 1.07592 0.43750 0.34084 0.21079 1.17423 0.81422 0.72343 0.61509 0.87128 0.92965 0.88520 0.05379 0.19228 0.13237 1.17425 0.81422 0.72420 0.61513 0.86972 0.92145 0.89019 0.05218 0.18019 0.15551 1.17428 0.81420 0.72593 0.60949 0.87714 0.89402 0.89846 0.11455 0.15542 0.15797 1.17428 0.81421 0.72544 0.61101 0.87507 0.87860 0.91537 0.09588 0.13677 0.18564 1.17428 0.81423 0.72601 0.60748 0.91456 0.85781 0.89700 0.18185 0.06671 0.17538 1.17426 0.81423 0.72549 0.61461 0.91433 0.84554 0.91383 0.18371 0.04812 0.18739 1.17425 0.81423 0.72507 0.62331 0.86941 0.88150 0.92457 0.10760 0.08664 0.17389 1.17422 0.81414 0.72864 0.64243 0.89435 0.89944 0.90886 0.14301 0.12615 0.16737 1.17424 0.81412 0.73021 0.63728 0.87472 0.92565 0.89928 0.09135 0.20028 0.16925 1.17467 0.81376 0.79896 0.33750 0.91932 0.68118 0.84745 0.04910 0.15576 0.01807 0.51928 0.27902 0.52314 0.24069 0.52505 0.26385 0.51906 0.27707 0.51956 0.27043 0.51965 0.28910 0.52034 0.27532 0.51877 0.28029 0.51972 0.28062 0.52073 0.27333 0.51929 0.27581 0.51604 0.23730 0.51393 0.23977 0.51992 0.28764 0.51861 0.27261 0.51204 0.25281 0.51160 0.24942 0.51940 0.27053 -0.1684 -1.1885 -2.4789 2.7542 -66.3598 -70.6376 -71.5165 -1.2814 -1.7297 -5.8554 3.1448 -1.1329 -2.0119 -1.2814 -1.7297 -5.8554 7.8219 8.0657 2.1780 -0.7549 7.9622 1.4856 -0.5348 -2.9044 -8.9479 -3.3516 -1204.9715 -920.3227 -294.9155 10.1898 -0.8257 4.2754 -15.9407 -3.5400 3.3342 -357.1841 -257.9912 -217.7889 -0.5670 -0.7715 -3.4699 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 0 136.1064 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.472050 0.000000 3.944012 1.546540 0.000000 4.087485 1.550099 2.597094 0.000000 4.026687 2.609250 1.548302 3.987820 0.000000 4.003218 2.646920 3.153734 1.555086 4.546192 0.000000 3.014969 3.197103 2.621253 4.559475 1.552933 4.911372 0.000000 2.987290 3.272762 3.790348 2.662622 4.843188 1.557986 4.706357 0.000000 2.424363 3.656878 3.088901 4.636355 2.620018 4.480559 1.561827 3.916068 0.000000 2.426956 3.575042 3.573772 3.576155 4.231268 2.643883 3.814356 1.560376 2.661059 0.000000 1.263510 3.243814 3.264759 3.846312 3.419607 3.509745 2.574062 2.605670 1.536143 1.533330 0.000000 4.233576 1.109470 2.176550 2.175095 2.921609 3.569465 3.659729 4.293312 4.461388 4.663422 4.187690 0.000000 2.481147 1.103780 2.188968 2.175834 2.780881 2.970699 2.787161 3.047682 3.150736 3.198795 2.541082 1.764194 0.000000 3.792193 2.182790 1.107286 2.758095 2.168304 2.714513 2.874977 3.208525 2.755125 2.796443 2.843722 3.087077 2.624294 0.000000 5.035590 2.178379 1.109432 2.897910 2.178776 3.556025 3.555255 4.521681 4.103064 4.463207 4.338767 2.464347 3.092075 1.764343 0.000000 4.202529 2.170898 3.530548 1.109166 4.767897 2.177276 5.154565 2.940294 5.262130 4.088839 4.277878 2.494513 2.446443 3.770163 3.887362 0.000000 5.158079 2.180880 2.903568 1.110424 4.373975 2.164466 5.240728 3.572218 5.441063 4.473476 4.824105 2.457496 3.081522 3.154791 2.765564 1.775267 0.000000 4.838511 3.538867 2.169500 4.761642 1.109656 5.135105 2.178914 5.475418 2.968807 4.700149 4.040440 3.879141 3.813792 2.477770 2.454550 5.653726 5.017375 0.000000 4.643502 2.878214 2.185787 4.356130 1.109299 5.214364 2.172059 5.623935 3.546981 5.179738 4.271952 2.753681 3.101533 3.087217 2.517028 5.009656 4.629336 1.776114 0.000000 4.907215 3.548981 4.153818 2.151022 5.603200 1.108848 6.014522 2.170518 5.561812 3.497806 4.511685 4.322129 3.915670 3.743598 4.390328 2.438920 2.427511 6.170573 6.216609 0.000000 4.471993 2.967340 2.904900 2.195837 4.307711 1.109224 4.844294 2.188385 4.351870 2.720358 3.686888 3.918373 3.460324 2.216619 3.143742 3.094058 2.470430 4.671453 5.083827 1.762881 0.000000 3.839015 4.232982 3.539513 5.639931 2.170891 5.997586 1.106801 5.757438 2.187271 4.741916 3.460200 4.563833 3.841497 3.803427 4.333951 6.231916 6.269978 2.412844 2.527816 7.103682 5.865461 0.000000 2.563236 3.031651 3.007736 4.421092 2.206809 4.956640 1.106284 4.665742 2.168653 4.005016 2.615195 3.345853 2.346936 3.427468 3.985806 4.791292 5.201226 3.095162 2.456717 6.016728 5.131606 1.770627 0.000000 2.537959 3.257465 4.130438 2.766125 5.052969 2.206569 4.747360 1.107369 4.122377 2.176135 2.661917 4.138327 2.765062 3.797935 4.946425 2.658555 3.806683 5.848604 5.694018 2.716085 3.084982 5.795510 4.448879 0.000000 3.816815 4.330159 4.799794 3.507316 5.883778 2.170021 5.724141 1.106609 4.778317 2.167102 3.459283 5.328411 4.141432 4.113445 5.447972 3.679812 4.281784 6.439205 6.701327 2.289089 2.682325 6.743745 5.715034 1.772385 0.000000 3.332058 3.990518 3.066550 4.820725 2.739991 4.470121 2.212923 4.072271 1.105118 2.727638 2.195723 4.859202 3.755140 2.459387 3.910643 5.613406 5.485197 2.714334 3.804956 5.522452 4.074546 2.703317 3.079491 4.548131 4.832579 0.000000 2.713189 4.671449 4.172818 5.656416 3.506612 5.446074 2.175899 4.671703 1.108688 3.310161 2.130994 5.419555 4.032287 3.852919 5.177239 6.194031 6.509589 3.756236 4.321502 6.497722 5.357372 2.341151 2.624598 4.781981 5.431247 1.786404 0.000000 2.787260 4.645367 4.659973 4.580068 5.188884 3.518852 4.564287 2.180036 3.208992 1.111455 2.115707 5.716839 4.160993 3.851186 5.554208 4.972771 5.491280 5.596765 6.154184 4.189908 3.617919 5.375493 4.730109 2.654072 2.308861 3.275528 3.536131 0.000000 3.324018 3.767375 3.343259 3.781766 4.037859 2.761346 3.884353 2.211680 2.726855 1.105427 2.186911 4.865965 3.665340 2.342053 4.077801 4.527580 4.476975 4.267212 5.078193 3.617749 2.377815 4.746528 4.347677 3.083476 2.691347 2.343119 3.473956 1.774490 0.000000 1.3007977 1.0072487 0.6923843 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5119 LenP2D= 17959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.76D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.108861443681 -466.225050195436 -0.116188751756 -466.364658900256 -0.139608704820 -465.727514408914 0.637144491342 -466.356572386568 -0.629057977653 -466.432174196116 -0.075601809549 -466.432326762680 -0.000152566564 -466.432362352454 -0.000035589774 -466.432364590837 -0.000002238384 -466.432512972576 -0.000148381739 -466.432513237734 -0.000000265158 -466.432513229313 0.000000008421 -466.432513244534 -0.000000015221 -466.432513246641 -0.000000002107 -466.432513246735 -0.000000000094 -466.432513246747 -0.000000000012 -466.432513247 16 4.645934714297e+02 -2.428964842528e+03 8.258672261441e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62510564e-02 -4.67593126e-01 -9.75274262e-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 8 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 -0.000112196 0.011566326 0.039566017 -0.002247367 -0.001164400 -0.001007954 0.003383619 -0.001581317 0.003803820 -0.002163484 -0.002859431 0.001593809 0.002329096 -0.002153036 -0.004752233 -0.006014018 -0.002901946 0.005287045 0.009065953 -0.008275704 0.002438879 -0.011742749 0.002445676 -0.010033761 -0.002064464 0.005423293 -0.000572418 0.004377791 0.000936665 0.004710673 0.001173683 -0.008191687 -0.035208175 0.001395947 -0.005591778 0.005195559 0.004849427 0.008054877 0.002585518 -0.004197127 0.006902274 -0.005551521 -0.002027361 -0.006654151 -0.003363424 -0.004243912 0.001484247 0.006347904 -0.003576183 -0.007160102 -0.003033091 0.004141867 -0.002288480 -0.006801886 0.002770069 -0.004925654 0.005438278 -0.006861297 -0.001143083 -0.001053175 0.003653198 -0.000481152 -0.007285093 0.006536812 -0.000600231 0.001336527 -0.002079766 0.005589748 0.005381574 0.004388031 0.002256029 0.005921779 -0.005128634 0.004332516 0.000798929 -0.000858106 -0.002940009 -0.006320623 0.006285242 0.004574077 0.001688404 -0.000726225 0.008386225 -0.001338139 -0.000307844 -0.003039792 -0.005773224 0.039566017 0.007408285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.439966119475 -466.440034789044 -0.000068669569 -466.440034765772 0.000000023272 -466.440035177954 -0.000000412183 -466.440070186211 -0.000035008256 -466.440070484194 -0.000000297983 -466.440070413327 0.000000070866 -466.440070522910 -0.000000109583 -466.440070534100 -0.000000011190 -466.440070534192 -0.000000000092 -466.440070534202 -0.000000000010 -466.440070534197 0.000000000005 -466.440070534 12 4.638962063244e+02 -2.414466262597e+03 8.190813737610e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -18.748799 -9.984571 -9.903294 -9.902420 -9.894955 -9.893239 -9.890347 -9.888749 -9.885790 -9.885263 -9.879308 -0.945406 -0.736028 -0.714582 -0.698894 -0.650911 -0.634892 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2.284384 2.400206 2.316180 2.116252 1.993057 2.602248 2.188239 2.060505 1.786649 2.406407 1.810107 1.836080 1.945042 2.005515 1.837487 2.026739 2.343108 2.297722 2.163801 2.879122 2.993230 2.973445 2.944915 2.913359 2.934653 2.958528 3.054025 3.025493 3.052581 2.731261 2.718197 2.798464 2.635727 2.695165 2.698555 2.653172 2.737434 2.662679 2.738287 2.686520 2.755114 2.661817 2.756172 2.713807 2.901898 2.839677 2.847725 5.234491 57.420129 57.416617 57.419626 57.404003 57.407330 57.375203 57.384652 57.382331 57.387472 57.370181 105.842660 4.638962063244D+02 PT1009.100S Tue Jun 6 21:46:55 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 O 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 -0.197922 -0.391545 -0.397042 -0.421441 -0.412273 -0.415302 -0.421529 -0.380471 -0.498597 -0.516363 0.204245 0.201697 0.236172 0.211099 0.203867 0.210008 0.191253 0.204333 0.200939 0.199659 0.205936 0.204900 0.246657 0.246302 0.192431 0.208779 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13253 0.85914 0.97449 0.87037 1.31466 0.99197 1.06270 0.44733 0.35539 0.21783 1.17428 0.81424 0.72162 0.63187 0.85930 0.92616 0.87608 0.05999 0.19498 0.12922 1.17430 0.81423 0.72254 0.63337 0.85977 0.91469 0.88157 0.05433 0.17418 0.15379 1.17433 0.81423 0.72428 0.62781 0.86753 0.88582 0.89019 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H H H H H H H H H H H H H H -0.226423 -0.387735 -0.382767 -0.404606 -0.395856 -0.395449 -0.413315 -0.373264 -0.496540 -0.514245 0.228346 0.194138 0.236047 0.204113 0.197384 0.204807 0.185265 0.198597 0.196384 0.193798 0.195699 0.200464 0.244610 0.240616 0.190714 0.207636 0.230279 0.232314 0.208991 0.00000 -1.29376432e-02 -3.61138818e-01 -1.00380258e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0329 -0.9179 -2.5514 2.7117 -66.0111 -69.9870 -72.1699 -1.0132 -1.4837 -5.4699 3.3783 -0.5977 -2.7806 -1.0132 -1.4837 -5.4699 9.1818 14.1366 1.3533 0.1740 9.0113 1.6404 0.0605 -1.8673 -7.6035 -2.5215 -1248.3747 -906.5602 -308.3967 17.3890 2.5988 12.4656 -5.0659 -2.8923 9.2676 -361.9903 -268.6742 -217.5299 2.4658 1.4350 -1.1423 0 -466.4400705 2.833E-9 4.008E-5 2.5116533,-0.4443792,-2.0672741,-0.7532968,-1.1030836,-4.0667729 C01 [X(C10H18O1)] -0.0129376 -0.3611388 -1.0038026 @ -0.000018439 -0.000034887 -0.000028001 0.000029875 0.000031563 0.000041077 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-0.000046687 -0.000045580 136.1064 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000073918 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17565.inp" -scrdir="/scratch/" chk=000073918-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 000073918 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 16 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 15.9949146 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 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 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| 0.000283 0.000099 0.039098 0.009342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.181020e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 665.0486216369 146 336 146 43 43 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 29 29 29 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 0 136.1064 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.472049 0.000000 3.944012 1.546540 0.000000 4.087484 1.550098 2.597093 0.000000 4.026687 2.609249 1.548302 3.987819 0.000000 4.003218 2.646920 3.153734 1.555086 4.546192 0.000000 3.014969 3.197102 2.621253 4.559475 1.552933 4.911372 0.000000 2.987289 3.272762 3.790349 2.662622 4.843188 1.557986 4.706357 0.000000 2.424364 3.656877 3.088901 4.636354 2.620018 4.480559 1.561827 3.916069 0.000000 2.426955 3.575042 3.573772 3.576154 4.231268 2.643883 3.814355 1.560376 2.661059 0.000000 1.263510 3.243814 3.264760 3.846311 3.419608 3.509746 2.574062 2.605670 1.536144 1.533330 0.000000 4.233576 1.109471 2.176550 2.175095 2.921609 3.569466 3.659730 4.293313 4.461388 4.663422 4.187690 0.000000 2.481147 1.103779 2.188968 2.175833 2.780881 2.970699 2.787162 3.047682 3.150736 3.198794 2.541082 1.764195 0.000000 3.792192 2.182789 1.107286 2.758095 2.168304 2.714513 2.874977 3.208525 2.755124 2.796443 2.843723 3.087077 2.624293 0.000000 5.035590 2.178379 1.109431 2.897909 2.178776 3.556025 3.555255 4.521682 4.103063 4.463207 4.338767 2.464347 3.092075 1.764342 0.000000 4.202529 2.170898 3.530548 1.109166 4.767897 2.177276 5.154565 2.940295 5.262130 4.088839 4.277878 2.494513 2.446443 3.770163 3.887362 0.000000 5.158080 2.180881 2.903568 1.110424 4.373975 2.164466 5.240728 3.572219 5.441063 4.473477 4.824106 2.457497 3.081523 3.154791 2.765564 1.775267 0.000000 4.838511 3.538867 2.169500 4.761642 1.109655 5.135105 2.178914 5.475418 2.968807 4.700149 4.040441 3.879141 3.813792 2.477769 2.454549 5.653725 5.017375 0.000000 4.643502 2.878214 2.185787 4.356130 1.109299 5.214364 2.172059 5.623935 3.546981 5.179738 4.271952 2.753682 3.101533 3.087216 2.517028 5.009656 4.629337 1.776114 0.000000 4.907215 3.548981 4.153818 2.151022 5.603200 1.108848 6.014522 2.170519 5.561812 3.497807 4.511685 4.322130 3.915670 3.743599 4.390328 2.438920 2.427511 6.170573 6.216610 0.000000 4.471993 2.967340 2.904900 2.195837 4.307710 1.109224 4.844294 2.188385 4.351870 2.720358 3.686888 3.918374 3.460324 2.216619 3.143742 3.094058 2.470430 4.671453 5.083827 1.762882 0.000000 3.839014 4.232982 3.539514 5.639931 2.170891 5.997586 1.106801 5.757437 2.187270 4.741915 3.460200 4.563833 3.841497 3.803426 4.333950 6.231916 6.269978 2.412845 2.527816 7.103682 5.865460 0.000000 2.563236 3.031650 3.007736 4.421091 2.206809 4.956639 1.106284 4.665741 2.168653 4.005014 2.615195 3.345853 2.346936 3.427467 3.985805 4.791291 5.201226 3.095162 2.456717 6.016727 5.131605 1.770627 0.000000 2.537960 3.257465 4.130438 2.766124 5.052969 2.206568 4.747361 1.107369 4.122378 2.176135 2.661917 4.138327 2.765061 3.797935 4.946424 2.658555 3.806683 5.848604 5.694018 2.716084 3.084981 5.795510 4.448879 0.000000 3.816815 4.330159 4.799795 3.507316 5.883779 2.170022 5.724142 1.106609 4.778317 2.167103 3.459283 5.328412 4.141432 4.113446 5.447973 3.679813 4.281785 6.439205 6.701327 2.289090 2.682325 6.743745 5.715033 1.772386 0.000000 3.332058 3.990518 3.066550 4.820724 2.739991 4.470121 2.212923 4.072271 1.105118 2.727638 2.195724 4.859203 3.755140 2.459387 3.910643 5.613406 5.485198 2.714334 3.804956 5.522452 4.074545 2.703317 3.079491 4.548132 4.832579 0.000000 2.713189 4.671449 4.172818 5.656416 3.506612 5.446074 2.175898 4.671703 1.108689 3.310161 2.130994 5.419555 4.032287 3.852919 5.177239 6.194031 6.509589 3.756236 4.321502 6.497723 5.357372 2.341150 2.624598 4.781981 5.431248 1.786405 0.000000 2.787260 4.645367 4.659974 4.580068 5.188885 3.518853 4.564287 2.180037 3.208992 1.111456 2.115708 5.716840 4.160994 3.851187 5.554208 4.972771 5.491281 5.596766 6.154185 4.189909 3.617919 5.375493 4.730109 2.654073 2.308861 3.275528 3.536131 0.000000 3.324017 3.767375 3.343259 3.781766 4.037859 2.761346 3.884354 2.211680 2.726855 1.105427 2.186912 4.865965 3.665339 2.342054 4.077801 4.527580 4.476975 4.267213 5.078193 3.617750 2.377815 4.746528 4.347676 3.083475 2.691347 2.343120 3.473956 1.774490 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3007977 1.0072488 0.6923843 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= 5253 NPrTT= 25936 LenC2= 5119 LenP2D= 17959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.76D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.135473829992 -466.241608053402 -0.106134223410 -466.347207049273 -0.105598995872 -465.524662742484 0.822544306789 -466.342822023302 -0.818159280818 -466.439848623879 -0.097026600577 -466.439867608281 -0.000018984402 -466.439925628856 -0.000058020574 -466.439929404596 -0.000003775741 -466.440132228999 -0.000202824403 -466.440132526717 -0.000000297718 -466.440132375000 0.000000151717 -466.440132630900 -0.000000255900 -466.440132635033 -0.000000004134 -466.440132635211 -0.000000000178 -466.440132635216 -0.000000000005 -466.440132635216 0.000000000000 -466.440132635 17 4.638959716952e+02 -2.414466019295e+03 8.190812933281e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179138. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.08D+02 3.64D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 2.50D+01 1.23D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 2.78D-02 1.68D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 7.47D-06 2.39D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 2.79D-10 1.45D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 9.10D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.182 -2.162 104.552 0.086 0.856 93.671 168.617 -4.054 159.840 0.318 -5.467 182.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1278S Tue Jun 6 21:53:50 2017 -18.74880 -9.98456 -9.90329 -9.90241 -9.89496 -9.89324 -9.89037 -9.88875 -9.88581 -9.88527 -9.87932 -0.94540 -0.73603 -0.71458 -0.69889 -0.65091 -0.63489 -0.57218 -0.55869 -0.50569 -0.48903 -0.46214 -0.43288 -0.42179 -0.40308 -0.39055 -0.38453 -0.38074 -0.37197 -0.34787 -0.33805 -0.33573 -0.32995 -0.31159 -0.30433 -0.29685 -0.28599 -0.27807 -0.27477 -0.26355 -0.26229 -0.25889 -0.19594 -0.06425 0.07420 0.08717 0.09433 0.09754 0.10961 0.11137 0.11376 0.13494 0.14251 0.14688 0.15300 0.15451 0.15686 0.16328 0.17151 0.18061 0.18431 0.18996 0.19396 0.20556 0.20898 0.21774 0.22771 0.23121 0.23865 0.25391 0.25710 0.27440 0.29040 0.29658 0.30026 0.30446 0.32178 0.32619 0.32889 0.33794 0.34309 0.35589 0.36561 0.39595 0.40864 0.41812 0.42323 0.43050 0.44253 0.45781 0.47004 0.47440 0.48372 0.50439 0.52153 0.53128 0.53840 0.54746 0.55236 0.57526 0.62225 0.70213 0.73304 0.75975 0.78251 0.80114 0.85830 0.86844 0.91824 0.92963 0.93684 0.97443 1.00523 1.01735 1.02317 1.03473 1.07327 1.09303 1.10996 1.12242 1.13143 1.14371 1.15515 1.15947 1.17126 1.20352 1.24265 1.28053 1.31407 1.31824 1.36654 1.37896 1.41030 1.51593 1.72706 22.43325 22.50486 22.53767 22.59841 22.63189 22.64548 22.67535 22.67894 22.68453 22.69613 41.57194 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 O 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 -0.226438 -0.387761 -0.383022 -0.404501 -0.395932 -0.395545 -0.413205 -0.373311 -0.496681 -0.514091 0.228481 0.194145 0.236070 0.204150 0.197472 0.204803 0.185257 0.198645 0.196416 0.193822 0.195721 0.200445 0.244568 0.240620 0.190708 0.207654 0.230263 0.232290 0.208957 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.226438 0.042454 0.018599 -0.014441 -0.000871 -0.006001 0.031807 0.058018 -0.058765 -0.072844 0.228481 0.00000 -1.81713877e-02 3.22967027e-01 -1.01675967e+00 1.17182089e+02 -2.16174608e+00 1.04551797e+02 8.62584491e-02 8.55783328e-01 9.36707264e+01 -12.9049 -8.1248 0.0007 0.0008 0.0008 22.1455 87.1829 95.0890 146.8795 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 87.1825 95.0055 146.8553 180.8123 197.9403 218.8013 252.0115 285.2381 295.6228 326.4444 363.5758 390.6451 462.9504 510.2650 549.9454 559.5400 701.8858 730.7341 760.3970 778.8146 803.9668 847.4614 860.9602 894.6538 916.2054 940.2541 954.2555 997.2255 1011.7960 1029.7747 1067.9543 1092.3927 1099.8720 1109.2219 1123.9970 1143.6236 1161.1983 1176.8078 1199.2715 1226.6720 1236.2781 1252.8170 1284.0257 1285.2225 1306.6341 1318.1907 1326.9391 1334.9292 1338.1726 1347.0817 1351.4867 1359.9328 1368.8922 1440.2524 1452.6927 1460.9106 1463.6683 1472.2435 1474.7736 1478.6144 1483.3548 1493.5022 1610.7756 2955.1090 2960.0238 2962.6564 2966.6938 2975.7029 2981.8246 2983.7174 2988.5454 2997.7017 3007.0813 3010.3695 3022.1068 3030.0817 3037.6432 3046.6718 3049.5959 3059.1481 3066.7104 2.5347 4.9961 3.3812 2.8372 2.5566 2.3362 2.3477 2.7420 1.8104 1.9276 2.3899 2.1875 2.1194 2.5046 2.8171 2.6207 1.2969 1.9901 1.4037 2.4432 2.5754 1.8440 1.7719 2.3352 1.8036 2.0125 2.0726 2.2314 1.7056 2.2388 1.6330 1.9735 2.3648 2.3994 2.1868 1.2030 1.4986 1.2809 1.3235 1.2261 1.2029 1.2406 1.1776 1.2381 1.3086 1.2150 1.5231 1.4122 1.3201 1.3638 1.4048 1.3659 1.4932 1.0934 1.0962 1.0815 1.0835 1.0767 1.0876 1.0750 1.0815 1.0994 7.5150 1.0604 1.0601 1.0638 1.0630 1.0619 1.0689 1.0609 1.0666 1.0640 1.0957 1.0968 1.0988 1.0964 1.0971 1.1006 1.1013 1.0993 1.0946 0.0114 0.0266 0.0430 0.0547 0.0590 0.0659 0.0878 0.1314 0.0932 0.1210 0.1861 0.1967 0.2676 0.3842 0.5020 0.4834 0.3764 0.6261 0.4782 0.8731 0.9808 0.7803 0.7738 1.1013 0.8920 1.0483 1.1120 1.3074 1.0288 1.3988 1.0973 1.3876 1.6855 1.7394 1.6278 0.9270 1.1906 1.0451 1.1215 1.0870 1.0832 1.1473 1.1439 1.2049 1.3163 1.2439 1.5801 1.4828 1.3927 1.4581 1.5117 1.4884 1.6485 1.3363 1.3630 1.3599 1.3676 1.3750 1.3937 1.3848 1.4021 1.4449 11.4881 5.4558 5.4723 5.5014 5.5122 5.5402 5.5994 5.5647 5.6129 5.6336 5.8373 5.8564 5.9127 5.9313 5.9644 6.0188 6.0342 6.0613 6.0652 1.7419 5.9133 0.9150 0.4750 0.1716 1.0527 1.8822 4.2970 2.3125 1.1169 0.9315 1.5558 1.0316 1.4830 1.7086 0.6552 9.2023 2.8158 9.0398 11.3858 1.3426 0.8576 0.5896 0.1913 7.1310 1.8429 2.4625 3.4115 1.3356 0.3982 30.2834 8.0396 12.2389 1.0313 0.2690 4.4525 47.0964 9.0859 1.3263 1.3914 3.4819 0.5109 2.1182 0.2154 13.7069 1.7843 27.9020 4.4169 5.8732 0.3262 4.1917 0.3130 0.3742 6.4904 24.0348 6.6392 6.1159 15.4240 21.3722 1.3229 16.1023 25.3449 66.0519 26.2004 27.3782 11.2090 33.6666 53.9235 36.2617 26.2073 24.1949 35.4107 32.7611 22.0291 71.3906 66.8502 31.8239 23.2899 23.9288 69.5658 45.0654 8 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 0.11 0.04 0.01 -0.04 -0.02 0.00 0.04 -0.06 -0.06 -0.02 -0.05 0.12 0.03 -0.04 -0.12 0.05 0.01 0.08 -0.01 0.03 0.01 -0.01 -0.01 -0.10 -0.08 -0.07 0.12 -0.07 0.12 -0.09 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