Gaussian 09 GINC-KIMIK2028 CBGUSER 000139081 EM64L-G09RevD.01 12-Jul-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 124.09570000000001 0 1 AuxInfo=1/0/N:6,7,9,4,5,10,3,2,8,1/E:(1,2)(4,5)/CRV:3.3,6.3,9.3,10.1/rA:22O1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s8s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11589.inp" -scrdir="/scratch/" chk=000139081.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 000139081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 8 4 5 8 11 6 7 9 12 6 13 14 7 15 16 17 18 19 20 10 10 21 22 1.2316 1.5321 1.5285 1.5251 1.0984 1.5316 1.5346 1.5081 1.0977 1.5318 1.0972 1.0975 1.5319 1.0972 1.0976 1.0973 1.0979 1.0978 1.0977 1.4864 1.3385 1.0882 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 6 6 13 2 2 2 7 7 15 3 3 3 4 4 17 3 3 3 5 5 19 1 1 2 3 3 10 8 8 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 9 9 9 10 10 10 5 8 11 8 11 11 7 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 2 10 10 10 21 21 9 22 22 112.7521 111.0882 107.804 110.5677 108.4358 105.8817 110.1027 111.5069 108.3934 111.6249 107.8778 107.1706 113.3169 109.3644 110.0393 108.4658 109.351 106.0335 113.4129 110.3441 108.8335 109.2604 108.596 106.1195 112.8269 110.7008 108.8273 109.5753 108.7308 105.9234 113.2506 109.127 110.3296 108.4974 109.6415 105.6988 121.1166 118.9033 119.98 126.4675 115.9553 117.5732 123.2141 116.6549 120.1308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 7 7 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 1 1 2 2 3 3 21 21 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 10 1 10 1 10 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 10 21 10 21 10 21 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 9 22 9 22 8 22 8 22 42.6802 -78.4559 165.4517 -82.0719 156.792 40.6995 162.3405 41.2044 -74.8881 -51.6965 -174.6477 69.2911 73.3396 -49.6117 -165.6728 -170.991 66.0577 -50.0034 -122.8126 57.3385 111.2128 -68.6361 -6.0412 174.1099 -58.127 178.6664 62.6448 66.3467 -56.8599 -172.8815 -175.9155 60.8779 -55.1437 49.0216 -71.9415 172.3428 -75.3841 163.6528 47.9371 167.1284 46.1653 -69.5505 -65.6023 115.1554 58.0127 -121.2296 175.9256 -3.3167 11.7032 135.5331 -109.1236 133.3441 -102.8261 12.5173 -111.4481 12.3818 127.7251 4.7638 126.0819 -118.9353 128.3102 -110.3717 4.6111 -116.3574 4.9607 119.9435 -174.639 5.4962 5.2132 -174.6516 1.2721 -178.8676 -179.4964 0.3638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3515 LenP2D= 13131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.12D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00305 0.00923 0.01327 0.01783 0.01947 0.01999 0.02126 0.02913 0.03602 0.04085 0.04290 0.04524 0.04718 0.04830 0.04931 0.05089 0.05166 0.05298 0.05856 0.07093 0.07924 0.08066 0.08225 0.08276 0.08429 0.08537 0.08986 0.10369 0.12492 0.13174 0.15936 0.16055 0.18053 0.18239 0.21855 0.24726 0.25112 0.26178 0.27004 0.27096 0.28493 0.29157 0.30131 0.31029 0.33743 0.33921 0.33925 0.33942 0.33946 0.33961 0.33977 0.33986 0.34028 0.34145 0.34828 0.35211 0.36335 0.55417 0.81902 RFO step: Lambda=-1.18234877D-08. 1 2 3 0.00158882 0.00000151 0.00000000 0.00000165 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.40228 2.95253 2.94497 2.90137 2.08986 2.94850 2.95655 2.87060 2.09101 2.94109 2.09138 2.08877 2.94322 2.08833 2.09327 2.08887 2.09355 2.09200 2.08838 2.80451 2.58475 2.07790 2.07468 1.91833 1.95356 1.90636 1.95792 1.89028 1.83410 1.90032 1.95319 1.88886 1.94913 1.88757 1.88267 1.97438 1.88582 1.90642 1.90724 1.92799 1.85789 1.97412 1.91295 1.86448 1.93050 1.91647 1.86079 1.95251 1.92234 1.87158 1.92506 1.92594 1.86363 1.96330 1.88819 1.90125 1.91254 1.93094 1.86451 2.10715 2.10029 2.07537 2.19343 2.03392 2.05527 2.17519 2.00407 2.10371 0.68583 -1.42797 2.84092 -1.50210 2.66728 0.65299 2.75740 0.64360 -1.37069 -1.03719 3.08293 1.07335 1.14824 -1.01482 -3.02440 -3.11864 1.00149 -1.00809 -2.22339 0.88906 1.89384 -1.27689 -0.15628 2.95617 -1.10741 3.02813 1.00652 1.05573 -1.09191 -3.11352 3.12788 0.98024 -1.04137 0.75642 -1.35863 2.90389 -1.40914 2.75900 0.73833 2.80513 0.69008 -1.33059 -1.19087 1.98789 0.94466 -2.15977 3.01650 -0.08792 0.35290 2.49900 -1.72926 2.45454 -1.68254 0.37238 -1.79027 0.35583 2.41076 0.28391 2.38498 -1.84684 2.43732 -1.74480 0.30657 -1.79691 0.30415 2.35553 -2.97946 0.14021 0.19115 -2.97236 0.03272 -3.08577 3.13674 0.01825 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00006 0.00007 -0.00005 -0.00001 -0.00012 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00011 0.00007 0.00018 -0.00020 -0.00003 0.00011 -0.00024 0.00008 0.00008 0.00000 0.00003 0.00005 -0.00027 0.00023 0.00004 0.00004 -0.00002 0.00001 -0.00029 0.00006 0.00002 0.00008 0.00012 0.00004 -0.00028 0.00018 -0.00004 0.00002 0.00009 0.00005 -0.00019 0.00007 0.00002 0.00000 0.00011 0.00001 0.00002 0.00006 -0.00008 -0.00013 0.00007 0.00004 -0.00014 0.00011 0.00003 -0.00153 -0.00156 -0.00172 -0.00124 -0.00127 -0.00143 -0.00152 -0.00156 -0.00171 -0.00137 -0.00130 -0.00138 -0.00150 -0.00144 -0.00152 -0.00150 -0.00144 -0.00152 -0.00180 -0.00195 -0.00156 -0.00171 -0.00148 -0.00163 -0.00148 -0.00144 -0.00157 -0.00159 -0.00155 -0.00168 -0.00144 -0.00139 -0.00152 -0.00144 -0.00137 -0.00143 -0.00138 -0.00131 -0.00137 -0.00146 -0.00138 -0.00144 -0.00095 -0.00060 -0.00119 -0.00085 -0.00112 -0.00078 0.00271 0.00275 0.00288 0.00285 0.00289 0.00302 0.00287 0.00292 0.00304 0.00254 0.00250 0.00257 0.00246 0.00242 0.00249 0.00262 0.00258 0.00266 0.00162 0.00138 0.00177 0.00153 0.00027 0.00052 -0.00008 0.00017 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00005 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00006 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00004 0.00002 0.00004 0.00004 -0.00004 0.00004 -0.00006 -0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00006 -0.00006 0.00003 0.00004 0.00000 0.00001 -0.00004 -0.00005 0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00010 -0.00020 -0.00018 -0.00004 -0.00013 -0.00012 -0.00006 -0.00016 -0.00014 0.00007 0.00013 0.00014 0.00004 0.00011 0.00012 0.00001 0.00008 0.00009 -0.00017 -0.00013 -0.00014 -0.00011 -0.00012 -0.00009 -0.00001 0.00002 0.00007 -0.00008 -0.00005 0.00001 -0.00005 -0.00003 0.00003 -0.00003 -0.00008 -0.00005 0.00003 -0.00003 0.00000 -0.00001 -0.00006 -0.00003 0.00004 -0.00001 -0.00002 -0.00007 0.00002 -0.00002 0.00009 0.00009 0.00003 0.00019 0.00020 0.00014 0.00016 0.00017 0.00010 0.00001 0.00008 0.00001 -0.00004 0.00004 -0.00004 -0.00006 0.00002 -0.00006 0.00018 0.00012 0.00015 0.00009 -0.00009 -0.00003 -0.00004 0.00002 0.00001 -0.00006 0.00006 -0.00005 -0.00002 0.00003 0.00011 -0.00007 -0.00002 -0.00014 -0.00001 0.00000 -0.00006 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00005 0.00000 -0.00002 -0.00010 0.00008 0.00022 -0.00026 -0.00002 0.00010 -0.00026 0.00007 0.00009 -0.00003 0.00007 0.00007 -0.00024 0.00028 0.00000 0.00007 -0.00008 0.00000 -0.00029 0.00004 0.00004 0.00003 0.00016 0.00002 -0.00029 0.00020 -0.00003 -0.00001 0.00016 -0.00002 -0.00017 0.00012 0.00002 0.00000 0.00007 -0.00004 0.00004 0.00006 -0.00011 -0.00010 0.00005 0.00004 -0.00016 0.00014 0.00002 -0.00163 -0.00176 -0.00190 -0.00127 -0.00141 -0.00155 -0.00158 -0.00171 -0.00186 -0.00130 -0.00117 -0.00124 -0.00146 -0.00133 -0.00140 -0.00149 -0.00136 -0.00144 -0.00197 -0.00208 -0.00170 -0.00182 -0.00160 -0.00172 -0.00149 -0.00142 -0.00149 -0.00167 -0.00160 -0.00167 -0.00149 -0.00142 -0.00149 -0.00147 -0.00145 -0.00148 -0.00136 -0.00134 -0.00137 -0.00147 -0.00144 -0.00147 -0.00090 -0.00061 -0.00121 -0.00092 -0.00110 -0.00080 0.00280 0.00285 0.00292 0.00304 0.00309 0.00316 0.00303 0.00308 0.00315 0.00254 0.00258 0.00258 0.00242 0.00245 0.00245 0.00256 0.00260 0.00260 0.00180 0.00151 0.00192 0.00162 0.00018 0.00049 -0.00012 0.00019 2.40230 2.95247 2.94503 2.90132 2.08984 2.94853 2.95667 2.87053 2.09100 2.94095 2.09137 2.08877 2.94316 2.08831 2.09328 2.08887 2.09356 2.09200 2.08839 2.80454 2.58480 2.07790 2.07466 1.91823 1.95364 1.90658 1.95766 1.89026 1.83420 1.90006 1.95326 1.88895 1.94909 1.88765 1.88273 1.97414 1.88609 1.90642 1.90732 1.92791 1.85789 1.97384 1.91299 1.86452 1.93054 1.91664 1.86082 1.95222 1.92255 1.87155 1.92505 1.92610 1.86361 1.96313 1.88831 1.90127 1.91254 1.93101 1.86447 2.10719 2.10036 2.07526 2.19334 2.03397 2.05530 2.17504 2.00420 2.10373 0.68420 -1.42973 2.83902 -1.50338 2.66588 0.65144 2.75582 0.64189 -1.37254 -1.03849 3.08176 1.07211 1.14678 -1.01615 -3.02580 -3.12013 1.00012 -1.00953 -2.22536 0.88698 1.89214 -1.27871 -0.15788 2.95446 -1.10891 3.02671 1.00503 1.05406 -1.09351 -3.11519 3.12639 0.97882 -1.04286 0.75494 -1.36008 2.90241 -1.41050 2.75766 0.73697 2.80366 0.68864 -1.33206 -1.19178 1.98728 0.94345 -2.16068 3.01540 -0.08873 0.35570 2.50184 -1.72634 2.45758 -1.67945 0.37554 -1.78724 0.35891 2.41391 0.28645 2.38755 -1.84426 2.43973 -1.74235 0.30902 -1.79435 0.30676 2.35813 -2.97766 0.14172 0.19307 -2.97074 0.03290 -3.08528 3.13662 0.01844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.007303 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037174e-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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 8 4 5 8 11 6 7 9 12 6 13 14 7 15 16 17 18 19 20 10 10 21 22 1.2712 1.5624 1.5584 1.5353 1.1059 1.5603 1.5645 1.5191 1.1065 1.5564 1.1067 1.1053 1.5575 1.1051 1.1077 1.1054 1.1079 1.107 1.1051 1.4841 1.3678 1.0996 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 6 6 13 2 2 2 7 7 15 3 3 3 4 4 17 3 3 3 5 5 19 1 1 2 3 3 10 8 8 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 9 9 9 10 10 10 5 8 11 8 11 11 7 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 2 10 10 10 21 21 9 22 22 109.9124 111.9305 109.2264 112.1807 108.3048 105.0861 108.8804 111.9097 108.2237 111.6767 108.15 107.8688 113.1236 108.0495 109.2301 109.277 110.4656 106.4495 113.109 109.604 106.8268 110.6097 109.8058 106.6156 111.8708 110.1421 107.2336 110.2978 110.3485 106.7782 112.4886 108.1855 108.9336 109.5805 110.6348 106.8287 120.7305 120.338 118.9102 125.6744 116.5351 117.758 124.6294 114.8246 120.534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 7 7 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 1 1 2 2 3 3 21 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 10 1 10 1 10 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 10 21 10 21 10 21 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 9 22 9 22 8 22 8 39.2952 -81.8167 162.7729 -86.064 152.8241 37.4137 157.9877 36.8758 -78.5346 -59.4269 176.6389 61.4986 65.7891 -58.1451 -173.2854 -178.6848 57.381 -57.7593 -127.3909 50.9394 108.5091 -73.1606 -8.954 169.3763 -63.4501 173.499 57.6693 60.489 -62.5619 -178.3916 179.2142 56.1633 -59.6664 43.3394 -77.8438 166.3805 -80.7378 158.079 42.3033 160.7219 39.5387 -76.237 -68.2319 113.8976 54.125 -123.7454 172.8328 -5.0376 20.2195 143.182 -99.0793 140.6348 -96.4026 21.336 -102.575 20.3875 138.1262 16.2668 136.649 -105.816 139.648 -99.9697 17.5653 -102.9555 17.4267 134.9617 -170.7106 8.0334 10.9523 -170.3036 1.8749 -176.8016 179.7219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:6,7,9,4,5,10,3,2,8,1/E:(1,2)(4,5)/CRV:3.3,6.3,9.3,10.1/rA:22O1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s8s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405052 0.000000 4.274271 2.747523 0.000000 3.485451 1.532107 2.552011 0.000000 3.396174 1.528494 2.560796 2.548533 0.000000 4.439462 2.559636 1.531627 1.531824 2.915624 0.000000 4.269084 2.558074 1.534607 2.993602 1.531881 2.513288 0.000000 1.231600 1.525136 3.049334 2.520888 2.510035 3.266879 3.163704 0.000000 3.569869 2.990503 1.508123 3.090056 3.195977 2.512763 2.516998 2.486052 0.000000 2.344311 2.607863 2.542743 3.108399 3.198507 3.182976 3.130388 1.486386 1.338483 0.000000 2.464684 1.098366 3.828853 2.140758 2.145821 3.463816 3.482571 2.109328 4.048010 3.475148 0.000000 5.315825 3.830586 1.097708 3.481982 3.474386 2.147524 2.143421 4.102970 2.111125 3.378711 4.899497 0.000000 4.259577 2.160068 3.348273 1.097175 2.942736 2.148243 3.546598 3.432230 4.125592 4.181953 2.348810 4.165245 0.000000 3.386433 2.168911 3.214424 1.097483 3.479926 2.159878 3.920561 2.626748 3.349740 3.147019 2.574892 4.100939 1.753118 0.000000 3.270457 2.169387 3.334608 3.494480 1.097204 3.930687 2.158558 2.678671 3.650984 3.420789 2.523776 4.203156 3.922205 4.302255 0.000000 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13247 0.85920 0.97385 0.84757 1.08705 1.35549 0.94940 0.20588 0.44245 0.34654 1.17426 0.81398 0.72588 0.59534 0.89801 0.89763 0.86077 0.06089 0.15424 0.00997 1.17426 0.81407 0.72589 0.59926 0.90226 0.88068 0.86836 0.12225 0.03591 0.02334 1.17424 0.81422 0.72393 0.61572 0.87957 0.91030 0.89101 0.12478 0.19353 0.14447 1.17424 0.81422 0.72406 0.61617 0.89042 0.90143 0.89089 0.13953 0.18570 0.12664 1.17426 0.81421 0.72542 0.61254 0.89629 0.88939 0.88997 0.17622 0.14991 0.13537 1.17427 0.81420 0.72545 0.61248 0.90332 0.88259 0.88854 0.18327 0.14755 0.15443 1.17462 0.81375 0.79724 0.34088 0.87927 0.92904 0.67129 0.06209 0.04060 0.17533 1.17448 0.81396 0.76380 0.49679 0.93786 0.93873 0.70352 -0.03383 0.10821 0.22805 1.17440 0.81402 0.75659 0.52605 0.94881 0.91076 0.76776 0.05641 0.14234 0.24570 0.51698 0.23500 0.52278 0.26025 0.51899 0.25562 0.51879 0.24205 0.51850 0.24370 0.51915 0.25348 0.51922 0.25137 0.51989 0.25754 0.52008 0.25563 0.51921 0.24113 0.52149 0.25832 0.51569 0.23467 -4.3031 -0.2866 0.1003 4.3138 -70.1784 -55.1844 -58.8246 -1.0266 0.3929 -0.0466 -8.7826 6.2114 2.5712 -1.0266 0.3929 -0.0466 -27.9091 -10.4283 -0.2603 4.0323 -5.9824 0.6387 5.4002 0.6128 0.6663 -0.1050 -845.3150 -445.9324 -361.1399 -9.0139 4.1842 -0.2480 1.3612 -1.8677 -0.7693 -191.9365 -184.0009 -147.3550 -0.6797 0.4321 2.4529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:6,7,9,4,5,10,3,2,8,1/E:(1,2)(4,5)/CRV:3.3,6.3,9.3,10.1/rA:22O1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s8s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442951 0.000000 4.356134 2.797405 0.000000 3.589230 1.562413 2.581842 0.000000 3.459602 1.558412 2.595698 2.555062 0.000000 4.592882 2.602555 1.560279 1.556357 2.874588 0.000000 4.264428 2.599934 1.564541 3.060916 1.557482 2.542071 0.000000 1.271234 1.535337 3.097316 2.567145 2.567591 3.368009 3.156224 0.000000 3.652090 3.020669 1.519058 3.064984 3.288692 2.551634 2.551672 2.525951 0.000000 2.392573 2.600550 2.569396 3.075738 3.279658 3.246681 3.135896 1.484084 1.367792 0.000000 2.478642 1.105906 3.888310 2.191382 2.175834 3.514373 3.535142 2.112849 4.082190 3.465488 0.000000 5.404981 3.889183 1.106517 3.522376 3.508245 2.176852 2.179615 4.159733 2.136218 3.423650 4.968537 0.000000 4.319352 2.176568 3.433894 1.106710 2.957995 2.187311 3.685951 3.456331 4.134744 4.155375 2.364383 4.271437 0.000000 3.497695 2.191004 3.192621 1.105331 3.492188 2.201587 3.945525 2.646862 3.234314 3.031001 2.644508 4.089825 1.771823 0.000000 3.359132 2.192153 3.451835 3.514705 1.105096 3.944534 2.204243 2.799461 3.883916 3.640859 2.488034 4.320866 3.899451 4.341735 0.000000 4.319558 2.157569 3.202895 2.758549 1.107708 3.088063 2.195883 3.490683 4.177662 4.278483 2.448609 3.985257 2.738021 3.811877 1.774353 0.000000 5.171324 3.470508 2.200941 2.199479 3.949300 1.105381 3.508565 3.986464 2.829157 3.607736 4.338849 2.489397 2.778767 2.355021 4.996654 4.181009 0.000000 5.433613 3.184898 2.164733 2.201984 3.064804 1.107861 2.714890 4.232999 3.480786 4.247643 3.962263 2.468631 2.338980 3.028722 4.158183 2.911913 1.776579 0.000000 5.312445 3.430591 2.180464 3.660550 2.192475 2.909245 1.107039 4.213617 3.458331 4.206089 4.260188 2.364288 4.051998 4.646036 2.811064 2.325368 3.849355 2.649227 0.000000 4.318824 3.237064 2.188861 3.959022 2.204584 3.488160 1.105123 3.359938 2.659704 3.150086 4.131603 2.611181 4.681366 4.722916 2.357189 3.011973 4.349122 3.769773 1.776292 0.000000 4.505930 4.116412 2.238086 4.035690 4.324427 3.307281 3.371843 3.497241 1.099577 2.116804 5.169127 2.352538 5.094880 4.081089 4.873898 5.196734 3.301814 4.183573 4.141157 3.298769 0.000000 2.593219 3.558187 3.556878 4.046487 4.295481 4.255458 4.145803 2.185397 2.145232 1.097874 4.279587 4.277267 5.117521 3.796763 4.507468 5.322826 4.459216 5.291704 5.216998 3.982447 2.437898 0.000000 1.9925153 1.3230394 1.1824863 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3510 LenP2D= 13089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.27D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.556379887997 -424.636546504944 -0.080166616947 -424.729141663467 -0.092595158522 -423.993228434088 0.735913229379 -424.683587150709 -0.690358716622 -424.780951511867 -0.097364361158 -424.782361252256 -0.001409740389 -424.782446754270 -0.000085502014 -424.782463446677 -0.000016692407 -424.782365677155 0.000097769521 -424.782366107375 -0.000000430220 -424.782365940934 0.000000166441 -424.782366195979 -0.000000255045 -424.782366211735 -0.000000015757 -424.782366211999 -0.000000000263 -424.782366212171 -0.000000000172 -424.782366212179 -0.000000000008 -424.782366212 17 4.232087851568e+02 -2.082391735911e+03 6.875786363528e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31115120. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69296673e+00 -1.12768576e-01 3.94533791e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.054747380 0.010914407 -0.002111430 0.008909354 0.002118078 0.002810657 -0.002930693 -0.008318873 -0.001372824 -0.001607773 0.001265709 0.006672533 -0.002117084 0.005362642 -0.006615011 -0.008374316 0.001773042 0.007755055 -0.005951840 0.000090023 -0.009415758 -0.033753757 -0.013543599 0.000437941 -0.022128762 -0.008613947 -0.000385681 0.012706378 0.012845557 0.002330299 0.005539312 0.002304126 -0.000896315 -0.005377185 -0.002596483 -0.000040272 0.000193061 0.006637674 0.000474447 0.005504381 0.000214545 0.003032222 0.005676096 0.001970916 -0.002383778 -0.000469916 0.006779645 0.001343370 -0.001596149 -0.004801261 0.003013774 -0.006983164 0.001320734 -0.002632530 -0.007181628 0.000424996 0.000752474 0.000010935 -0.005276518 -0.002512152 -0.002829874 -0.007616513 -0.000253294 0.008015244 -0.003254900 -0.000003727 0.054747380 0.009893351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.790167354971 -424.790179339305 -0.000011984335 -424.790179289818 0.000000049488 -424.790179366752 -0.000000076934 -424.790179382971 -0.000000016219 -424.790179385314 -0.000000002343 -424.790179385605 -0.000000000290 -424.790179385616 -0.000000000012 -424.790179385615 0.000000000001 -424.790179386 9 4.225582867160e+02 -2.067495372385e+03 6.805375204792e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31113849. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.740226 -9.974255 -9.925346 -9.919672 -9.908538 -9.907764 -9.905131 -9.903330 -9.902913 -9.901882 -0.932105 -0.778991 -0.711010 -0.688445 -0.675727 -0.581078 -0.566255 -0.557847 -0.476615 -0.467443 -0.450098 -0.409283 -0.405650 -0.393213 -0.377941 -0.361293 -0.351983 -0.336620 -0.333371 -0.321256 -0.316135 -0.305607 -0.280385 -0.274005 -0.269478 -0.233947 -0.187228 -0.087717 0.010868 0.075001 0.087195 0.097084 0.104434 0.106815 0.124569 0.133054 0.144004 0.145538 0.150298 0.155805 0.169734 0.179304 0.185624 0.194214 0.214946 0.219443 0.234362 0.241265 0.256032 0.267598 0.273302 0.292766 0.294629 0.302442 0.322568 0.329503 0.336850 0.345027 0.373191 0.378013 0.383816 0.401100 0.411614 0.422653 0.431103 0.439001 0.439840 0.444562 0.475991 0.498845 0.505302 0.512406 0.535401 0.557667 0.566976 0.588694 0.632505 0.644234 0.696387 0.783598 0.799555 0.841085 0.859576 0.883140 0.934510 0.958490 0.960073 0.983717 1.012949 1.024788 1.060926 1.074297 1.080943 1.086050 1.153543 1.170839 1.201136 1.212292 1.247316 1.300627 1.338348 1.407043 1.594424 1.699172 22.352672 22.527603 22.542495 22.597805 22.632451 22.646874 22.662612 22.696239 22.706321 41.563459 29.117258 15.956182 15.955830 15.958343 15.954294 15.956824 15.958209 15.958321 15.958030 15.958171 2.614186 1.346986 1.498327 1.568153 1.394897 1.415347 1.580924 1.387319 1.367350 1.062055 1.113795 0.997428 1.253628 1.096697 1.236823 1.810527 1.217003 1.191465 1.296884 1.583494 1.308900 1.427341 1.358668 1.281905 1.306909 1.503331 2.327341 1.792624 1.726174 1.126939 1.067170 1.127539 1.126768 1.096125 1.193511 1.183249 1.200574 1.280864 1.327044 1.210776 1.315442 1.254964 1.700526 1.369014 1.368371 1.118547 1.375788 1.494482 1.545745 1.293099 1.475194 1.383382 1.499190 1.379348 1.696405 1.462255 1.475236 1.518069 1.740597 1.599291 2.451267 1.540457 2.381148 1.736823 2.787497 2.399482 1.983315 1.942983 2.377913 1.990619 2.151234 1.892668 1.826962 2.053342 1.851039 1.928230 1.741578 2.875827 2.145291 2.406999 2.271711 2.752606 2.337702 2.893572 2.925923 3.034598 2.978001 3.093894 3.016967 3.068940 2.762697 3.099411 2.784793 2.663905 2.645128 2.655771 2.724833 2.780042 2.667992 2.820128 2.747597 2.837184 3.296134 5.060088 57.418007 57.407671 57.401279 57.409138 57.398048 57.393885 57.389575 57.389777 57.376915 105.843390 4.225582867160D+02 PT1025.800S 2017-07-12T08:22:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C H H H H H H H H H H H H -0.199905 -0.190971 -0.146293 -0.471775 -0.463300 -0.463573 -0.486096 0.115894 -0.131587 -0.342842 0.248015 0.216970 0.225383 0.239153 0.237796 0.227372 0.229411 0.222570 0.224293 0.239663 0.220188 0.249634 0.00000 -9.90776 -9.90513 -9.90333 -9.90291 -9.90188 -0.93211 -0.77899 -0.71101 -0.68845 -0.67573 -0.58108 -0.56626 -0.55785 -0.47662 -0.46744 -0.45010 -0.40928 -0.40565 -0.39321 -0.37794 -0.36129 -0.35198 -0.33662 -0.33337 -0.32126 -0.31613 -0.30561 -0.28039 -0.27400 -0.26948 -0.23395 -0.18723 -0.08772 0.01087 0.07500 0.08720 0.09708 0.10443 0.10682 0.12457 0.13305 0.14400 0.14554 0.15030 0.15580 0.16973 0.17930 0.18562 0.19421 0.21495 0.21944 0.23436 0.24127 0.25603 0.26760 0.27330 0.29277 0.29463 0.30244 0.32257 0.32950 0.33685 0.34503 0.37319 0.37801 0.38382 0.40110 0.41161 0.42265 0.43110 0.43900 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-0.82427 0.26519 0.15590 0.03114 -0.74169 -0.87987 -0.16146 0.55413 -1.13950 -0.35713 -0.45147 0.72651 0.39490 -0.98519 1.90115 -0.29768 0.70661 -0.40799 -1.93552 -1.05945 -3.22418 -1.50752 -0.49466 -0.14239 -0.14607 -0.09904 -0.04352 -0.00053 0.03661 -0.06095 -0.05076 0.05078 -0.00037 -0.02095 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13255 0.85914 0.97670 0.86564 1.05995 1.34968 0.95036 0.22631 0.45143 0.35600 1.17433 0.81400 0.72412 0.61726 0.88674 0.89141 0.84717 0.06745 0.15239 0.02620 1.17433 0.81409 0.72440 0.61496 0.89513 0.87046 0.85593 0.12384 0.04526 0.04134 1.17431 0.81423 0.72306 0.63364 0.86466 0.90772 0.87860 0.11664 0.19456 0.14698 1.17431 0.81423 0.72335 0.63743 0.87996 0.88615 0.88539 0.13013 0.17037 0.13492 1.17432 0.81422 0.72458 0.63254 0.88398 0.87877 0.88357 0.16676 0.13970 0.13462 1.17433 0.81422 0.72472 0.63211 0.90038 0.87097 0.87391 0.18418 0.13930 0.14953 1.17467 0.81381 0.79565 0.35478 0.86265 0.92368 0.66601 0.05840 0.03943 0.17998 1.17453 0.81400 0.76338 0.52081 0.92504 0.93073 0.69741 -0.02337 0.10765 0.23070 1.17444 0.81405 0.75664 0.53543 0.93726 0.90581 0.76274 0.04342 0.12701 0.24709 0.51338 0.24627 0.51877 0.27224 0.51443 0.26858 0.51494 0.25003 0.51431 0.25633 0.51472 0.26920 0.51521 0.26667 0.51522 0.27096 0.51556 0.26937 0.51523 0.24969 0.51589 0.26603 0.51039 0.24679 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 O C C C C C C C C C H H H H H H H H H H H H -0.227752 -0.201068 -0.159746 -0.454410 -0.436239 -0.433056 -0.463645 0.130917 -0.140883 -0.303884 0.240342 0.208985 0.216996 0.235029 0.229351 0.216081 0.218117 0.213819 0.215072 0.235079 0.218075 0.242819 0.00000 -1.77096556e+00 -1.30655251e-01 1.55858859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5013 -0.3321 0.3962 4.5309 -70.5486 -55.1286 -59.4055 -0.7475 1.3774 -0.1500 -8.8544 6.5656 2.2887 -0.7475 1.3774 -0.1500 -31.8574 -10.1610 1.8418 3.8655 -6.0026 4.4172 4.8270 0.7171 2.2583 0.1215 -877.9350 -455.4630 -367.6076 -7.3042 22.3352 1.8218 2.7936 4.6468 1.2277 -197.9742 -190.0262 -149.6227 -0.4979 2.3211 3.7306 0 -424.7901794 3.152E-9 1.35E-5 -6.5830033,4.8813893,1.7016139,-0.5557352,1.0240472,-0.1115088 C01 [X(C9H12O1)] -1.7709656 -0.1306553 0.1558589 @ 0.000012622 -0.000002726 0.000002470 0.000009285 -0.000026607 0.000047469 0.000019101 -0.000022818 0.000012679 0.000002093 -0.000009352 -0.000018127 -0.000007660 0.000006380 -0.000004330 0.000000903 0.000016463 -0.000018707 0.000018475 0.000009018 0.000002465 -0.000029298 0.000011492 -0.000004151 -0.000035110 0.000018047 -0.000013826 0.000030491 -0.000008847 0.000004837 -0.000002602 -0.000005453 0.000006373 0.000000206 0.000008577 -0.000011142 0.000002581 -0.000006592 0.000014790 -0.000002083 -0.000009227 -0.000001712 0.000007184 0.000010723 0.000013340 0.000015169 0.000012339 0.000007047 -0.000013603 0.000001563 -0.000005525 -0.000008277 -0.000007035 -0.000004843 0.000005850 0.000001266 -0.000010174 -0.000004891 0.000005031 -0.000008193 -0.000006239 -0.000000787 -0.000010457 -0.000014197 -0.000001452 -0.000000283 124.09570000000001 AuxInfo=1/0/N:6,7,9,4,5,10,3,2,8,1/E:(1,2)(4,5)/CRV:3.3,6.3,9.3,10.1/rA:22O1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s8s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000139081 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:6,7,9,4,5,10,3,2,8,1/E:(1,2)(4,5)/CRV:3.3,6.3,9.3,10.1/rA:22O1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s8s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22184.inp" -scrdir="/scratch/" chk=000139081-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 000139081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000333 0.000093 0.007023 0.002288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.6093828379 124 288 124 37 37 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 22 22 22 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 0 124.09570000000001 AuxInfo=1/0/N:6,7,9,4,5,10,3,2,8,1/E:(1,2)(4,5)/CRV:3.3,6.3,9.3,10.1/rA:22O1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s8s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442951 0.000000 4.356133 2.797405 0.000000 3.589230 1.562414 2.581843 0.000000 3.459602 1.558411 2.595699 2.555062 0.000000 4.592882 2.602555 1.560280 1.556357 2.874588 0.000000 4.264427 2.599934 1.564541 3.060916 1.557482 2.542071 0.000000 1.271234 1.535337 3.097315 2.567145 2.567591 3.368009 3.156223 0.000000 3.652089 3.020669 1.519058 3.064983 3.288692 2.551634 2.551672 2.525951 0.000000 2.392572 2.600550 2.569396 3.075738 3.279658 3.246681 3.135896 1.484084 1.367792 0.000000 2.478641 1.105905 3.888310 2.191382 2.175834 3.514373 3.535141 2.112849 4.082189 3.465488 0.000000 5.404981 3.889183 1.106517 3.522376 3.508245 2.176852 2.179616 4.159732 2.136217 3.423650 4.968537 0.000000 4.319352 2.176569 3.433895 1.106710 2.957996 2.187312 3.685951 3.456331 4.134744 4.155375 2.364383 4.271438 0.000000 3.497695 2.191004 3.192621 1.105331 3.492188 2.201587 3.945526 2.646862 3.234314 3.031002 2.644508 4.089825 1.771823 0.000000 3.359131 2.192153 3.451836 3.514705 1.105096 3.944534 2.204243 2.799461 3.883916 3.640860 2.488034 4.320866 3.899452 4.341736 0.000000 4.319557 2.157568 3.202896 2.758549 1.107708 3.088063 2.195883 3.490683 4.177662 4.278484 2.448609 3.985258 2.738021 3.811877 1.774353 0.000000 5.171324 3.470508 2.200941 2.199479 3.949301 1.105381 3.508565 3.986464 2.829157 3.607737 4.338850 2.489396 2.778767 2.355022 4.996655 4.181010 0.000000 5.433613 3.184898 2.164734 2.201983 3.064804 1.107860 2.714890 4.232998 3.480785 4.247643 3.962263 2.468631 2.338980 3.028722 4.158183 2.911913 1.776579 0.000000 5.312444 3.430591 2.180465 3.660551 2.192475 2.909246 1.107039 4.213617 3.458330 4.206089 4.260188 2.364288 4.051999 4.646036 2.811065 2.325369 3.849355 2.649227 0.000000 4.318824 3.237064 2.188861 3.959022 2.204585 3.488160 1.105123 3.359937 2.659705 3.150086 4.131603 2.611181 4.681366 4.722916 2.357189 3.011974 4.349122 3.769773 1.776292 0.000000 4.505930 4.116412 2.238085 4.035690 4.324427 3.307281 3.371843 3.497241 1.099578 2.116805 5.169127 2.352537 5.094880 4.081089 4.873898 5.196734 3.301814 4.183573 4.141156 3.298768 0.000000 2.593219 3.558188 3.556877 4.046488 4.295481 4.255458 4.145803 2.185397 2.145231 1.097873 4.279587 4.277267 5.117521 3.796763 4.507468 5.322826 4.459216 5.291703 5.216998 3.982447 2.437898 0.000000 C9H12O 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 0 124.09570000000001 AuxInfo=1/0/N:6,7,9,4,5,10,3,2,8,1/E:(1,2)(4,5)/CRV:3.3,6.3,9.3,10.1/rA:22O1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s8s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9925149 1.3230395 1.1824863 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= 3570 NPrTT= 18012 LenC2= 3510 LenP2D= 13089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.27D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.580192334222 -424.651466939743 -0.071274605521 -424.708041542433 -0.056574602689 -423.994517463645 0.713524078788 -424.708130898290 -0.713613434645 -424.789183492480 -0.081052594190 -424.789911417993 -0.000727925514 -424.790020235101 -0.000108817108 -424.790063417416 -0.000043182315 -424.790064252272 -0.000000834856 -424.790222729663 -0.000158477391 -424.790223102090 -0.000000372427 -424.790222833274 0.000000268816 -424.790223166782 -0.000000333508 -424.790223170473 -0.000000003691 -424.790223170782 -0.000000000309 -424.790223170784 -0.000000000002 -424.790223170791 -0.000000000008 -424.790223171 18 4.225580261397e+02 -2.067495250437e+03 6.805376182887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31114057. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31116404. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 2.47D+02 1.30D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 9.78D+01 1.76D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 3.02D-01 8.09D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 1.96D-04 1.64D-03. 31 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 1.31D-08 9.70D-06. 4 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 1.60D-12 1.27D-07. 1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 6.97D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.134 4.096 89.203 -0.175 0.214 74.913 237.292 24.768 149.577 0.572 0.638 116.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT723.300S 2017-07-12T08:25:12.000+02:00 -18.74022 -9.97425 -9.92534 -9.91968 -9.90853 -9.90777 -9.90513 -9.90333 -9.90292 -9.90189 -0.93210 -0.77900 -0.71101 -0.68844 -0.67572 -0.58108 -0.56625 -0.55785 -0.47661 -0.46745 -0.45010 -0.40928 -0.40565 -0.39321 -0.37794 -0.36129 -0.35198 -0.33662 -0.33337 -0.32125 -0.31613 -0.30560 -0.28038 -0.27400 -0.26948 -0.23394 -0.18722 -0.08771 0.01087 0.07498 0.08719 0.09708 0.10444 0.10681 0.12457 0.13305 0.14400 0.14554 0.15030 0.15581 0.16973 0.17931 0.18562 0.19421 0.21494 0.21944 0.23437 0.24128 0.25604 0.26760 0.27331 0.29276 0.29463 0.30246 0.32258 0.32950 0.33685 0.34503 0.37319 0.37803 0.38382 0.40110 0.41162 0.42265 0.43111 0.43901 0.43983 0.44456 0.47599 0.49882 0.50529 0.51240 0.53538 0.55767 0.56693 0.58870 0.63250 0.64423 0.69634 0.78360 0.79955 0.84109 0.85959 0.88314 0.93451 0.95849 0.96006 0.98371 1.01294 1.02479 1.06092 1.07429 1.08094 1.08605 1.15355 1.17084 1.20113 1.21229 1.24730 1.30061 1.33835 1.40704 1.59444 1.69918 22.35267 22.52760 22.54249 22.59780 22.63245 22.64687 22.66261 22.69624 22.70632 41.56346 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 O C C C C C C C C C H H H H H H H H H H H H -0.227783 -0.201711 -0.159969 -0.454347 -0.435989 -0.432907 -0.463704 0.131190 -0.140742 -0.303911 0.240450 0.209007 0.217006 0.235043 0.229335 0.216074 0.218103 0.213815 0.215086 0.235093 0.218049 0.242812 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.227783 0.038739 0.049038 -0.002298 0.009420 -0.000990 -0.013524 0.131190 0.077307 -0.061099 0.00000 1.77451570e+00 1.52047026e-01 7.50881814e-02 1.09133923e+02 4.09591470e+00 8.92027974e+01 -1.74648294e-01 2.14174199e-01 7.49125428e+01 -7.9416 -0.0007 -0.0006 -0.0005 8.1043 23.6564 67.6685 160.6523 207.1852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.2621 160.6305 207.1821 253.4142 308.0060 348.7369 382.6154 427.3404 502.8417 524.4895 665.3367 687.6941 752.8779 766.9008 772.0945 830.9121 842.0803 870.5097 895.8418 904.8418 946.5867 954.1203 1003.1959 1057.5072 1069.7667 1091.6526 1099.8914 1156.7154 1162.1357 1185.3969 1207.6271 1235.5023 1244.2345 1269.7306 1284.9885 1302.2643 1323.2089 1324.2841 1337.9284 1354.8937 1359.5191 1389.3774 1463.4109 1467.6752 1473.8172 1486.4435 1570.3610 1631.0199 2977.1209 2981.1468 2991.8682 2996.1344 3013.0355 3027.6579 3036.4568 3038.0896 3058.0617 3062.8178 3096.6630 3135.7944 3.2577 2.3433 1.9104 3.0288 2.5261 2.9255 4.5871 4.7773 4.6500 3.5692 4.6266 2.4613 1.6310 2.5512 2.1610 1.9542 3.0492 2.5696 2.4661 2.4958 1.8301 2.6100 1.3364 1.9646 2.2070 1.8332 2.5957 1.4749 1.1236 1.3349 1.1012 1.2159 1.1865 1.5608 1.3985 1.5629 1.3698 1.4144 1.4903 1.3623 1.4259 1.7965 1.0745 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