Gaussian 09 GINC-KIMIK2067 CBGUSER 000251186 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:10,11,7,6,8,9,4,5,3,1,2/E:(1,2)(5,6)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s3;s1s6;s2s6;s5;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20601.inp" -scrdir="/scratch/" chk=000251186.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251186 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 16 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 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 3 8 3 9 4 7 5 12 13 10 11 14 8 9 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4344 1.4415 1.4409 1.4394 1.5359 1.5314 1.5463 1.1117 1.1072 1.5329 1.5306 1.1211 1.5292 1.5297 1.1098 1.1035 1.0959 1.0956 1.0939 1.1032 1.1052 1.1052 1.1036 1.1012 1.0929 1.0935 1.1 1.0919 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 5 5 12 4 4 4 10 10 11 8 8 8 9 9 15 3 3 3 17 17 18 1 1 1 6 6 20 2 2 2 6 6 22 5 5 5 24 24 25 5 5 5 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 2 4 7 4 7 7 5 12 13 12 13 13 10 11 14 11 14 14 9 15 16 15 16 16 17 18 19 18 19 19 6 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.1873 116.5298 109.4915 108.7208 110.4695 104.71 110.5078 112.7558 117.3891 106.5736 108.7447 108.3212 108.6833 106.6219 111.2745 111.6071 106.4418 111.1124 107.9786 108.1984 109.2913 109.3472 111.2031 109.3096 111.1932 106.4337 110.694 110.9878 112.309 108.2845 107.3229 107.0491 110.3771 109.0251 101.8482 112.5066 112.6283 109.9032 110.4576 102.0262 108.927 112.6127 112.3904 109.8993 110.5452 111.8787 111.406 107.3732 107.4587 107.9797 110.3112 111.8344 111.3021 108.32 106.2201 108.6474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 3 3 3 12 12 12 13 13 13 4 4 4 11 11 11 14 14 14 4 4 4 10 10 10 14 14 14 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 8 8 8 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 4 7 6 20 21 1 4 7 6 22 23 5 12 13 5 12 13 5 12 13 17 18 19 17 18 19 17 18 19 10 11 14 10 11 14 10 11 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 -53.1665 -167.0175 68.758 55.0861 -68.9709 174.9074 52.7347 169.1536 -69.1668 -54.0056 -173.9436 69.8921 36.5035 158.0755 -87.3318 -80.4466 41.1254 155.7181 159.3614 -79.0666 35.5261 54.2995 174.5722 -65.6369 175.6233 -64.104 55.6869 -67.5763 52.6964 172.4873 -76.0782 48.6703 166.5177 163.2598 -71.9918 45.8557 47.7881 172.5366 -69.616 59.6043 -60.0078 179.0144 -65.4216 174.9662 53.9885 176.0715 56.4594 -64.5183 -66.4133 172.965 51.2332 58.4256 -62.1961 176.0721 176.7999 56.1782 -65.5536 -52.0359 69.9912 -165.1226 67.582 -170.3909 -45.5047 -175.1713 -53.1442 71.742 51.5225 164.8685 -70.3552 -68.1186 45.2275 170.0037 174.6638 -71.9901 52.7861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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= 5132 LenP2D= 17939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.06D-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 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00321 0.00343 0.00359 0.00426 0.00633 0.01164 0.02129 0.03284 0.03528 0.03636 0.03721 0.04686 0.04890 0.04904 0.05006 0.05348 0.05479 0.05508 0.05530 0.05573 0.05635 0.05757 0.05808 0.05853 0.06384 0.07703 0.08037 0.08465 0.09564 0.09933 0.11537 0.11689 0.12262 0.12485 0.13050 0.13949 0.14653 0.15624 0.16000 0.16000 0.16001 0.16004 0.16012 0.16159 0.16370 0.17614 0.17900 0.18317 0.20932 0.22469 0.24237 0.28166 0.28642 0.28863 0.29277 0.29549 0.29775 0.31404 0.31953 0.32390 0.32628 0.32852 0.33000 0.33111 0.33168 0.33308 0.33366 0.33620 0.33793 0.34010 0.34146 0.34185 0.34405 0.34471 0.34630 0.34718 0.35684 0.37222 0.38933 0.39308 RFO step: Lambda=-2.31453020D-07. 1 2 3 0.00180045 0.00000151 0.00000000 0.00000103 0.00000016 0.00000016 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 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 2.78794 2.79404 2.80711 2.79015 2.91923 2.92449 2.94504 2.09307 2.09371 2.92819 2.92298 2.10320 2.90917 2.91142 2.08789 2.09335 2.08549 2.08555 2.08448 2.10018 2.08253 2.08280 2.10087 2.08233 2.09233 2.09181 2.08495 2.09208 2.08652 1.98509 1.99225 1.93267 1.89560 1.93398 1.84455 1.92582 1.92912 2.10012 1.82647 1.87664 1.89942 1.88432 1.86439 1.96912 1.99328 1.82045 1.93926 1.86263 1.86712 1.90304 1.90978 1.92512 1.91190 1.92360 1.89032 1.91014 1.90779 1.97361 1.89894 1.88962 1.88231 1.92509 1.92953 1.82608 1.93163 1.95685 1.89198 1.93531 1.82524 1.93056 1.95381 1.92659 1.88972 1.92795 1.94100 1.92627 1.88595 1.89967 1.88161 1.93044 1.92013 1.94606 1.89126 1.87659 1.89787 -0.94288 -2.96092 1.20012 0.99209 -1.15000 3.09976 0.92129 2.97089 -1.22643 -0.94848 -3.05742 1.19496 0.71577 2.85629 -1.44872 -1.35860 0.78191 2.76010 2.84089 -1.30178 0.67640 0.90917 2.98727 -1.19884 3.05613 -1.14895 0.94812 -1.19316 0.88494 2.98201 -1.37313 0.86339 2.89539 2.80519 -1.24148 0.79052 0.78771 3.02422 -1.22696 1.13228 -0.96177 -3.04927 -1.13215 3.05699 0.96948 3.12150 1.02744 -1.06006 -1.22123 2.97316 0.86602 1.03039 -1.05840 3.11764 3.05717 0.96838 -1.13876 -0.97102 1.16984 -2.99851 1.11978 -3.02254 -0.90770 -3.08560 -0.94473 1.17011 0.95248 2.98355 -1.19325 -1.13701 0.89406 3.00044 3.06798 -1.18414 0.92225 0.00004 -0.00004 -0.00010 -0.00008 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-0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 0.00004 0.00000 -0.00008 0.00004 -0.00002 0.00000 -0.00007 0.00005 -0.00002 0.00002 0.00003 0.00001 -0.00010 -0.00004 0.00003 0.00003 0.00008 0.00003 0.00004 -0.00006 0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00006 0.00004 0.00000 0.00002 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-0.00089 -0.00082 -0.00105 -0.00172 -0.00211 -0.00186 -0.00184 -0.00223 -0.00197 -0.00215 -0.00255 -0.00229 -0.00109 -0.00079 -0.00120 -0.00084 -0.00054 -0.00095 -0.00098 -0.00068 -0.00109 0.00021 0.00015 -0.00009 0.00004 -0.00001 -0.00026 0.00008 0.00003 -0.00022 -0.00038 -0.00028 -0.00002 -0.00026 -0.00015 0.00011 -0.00052 -0.00041 -0.00015 -0.00004 -0.00025 -0.00029 -0.00006 -0.00027 -0.00030 0.00024 0.00003 0.00000 2.78800 2.79388 2.80674 2.78991 2.91873 2.92440 2.94487 2.09314 2.09376 2.92824 2.92307 2.10305 2.90920 2.91142 2.08804 2.09329 2.08553 2.08560 2.08451 2.10024 2.08251 2.08278 2.10092 2.08230 2.09237 2.09187 2.08506 2.09210 2.08656 1.98512 1.99253 1.93269 1.89505 1.93432 1.84479 1.92606 1.92880 2.10017 1.82647 1.87633 1.89952 1.88429 1.86463 1.96924 1.99323 1.82046 1.93893 1.86270 1.86735 1.90303 1.90973 1.92536 1.91203 1.92359 1.89002 1.91050 1.90807 1.97351 1.89868 1.88960 1.88203 1.92479 1.92965 1.82596 1.93187 1.95681 1.89207 1.93534 1.82511 1.93076 1.95370 1.92655 1.88977 1.92773 1.94124 1.92637 1.88570 1.89964 1.88176 1.93067 1.92008 1.94622 1.89122 1.87615 1.89801 -0.94288 -2.96090 1.20067 0.99249 -1.14978 3.09989 0.92079 2.96988 -1.22755 -0.94800 -3.05675 1.19554 0.71492 2.85559 -1.44927 -1.35933 0.78135 2.75967 2.83991 -1.30260 0.67572 0.90761 2.98578 -1.20057 3.05500 -1.15002 0.94682 -1.19405 0.88411 2.98096 -1.37484 0.86128 2.89354 2.80335 -1.24371 0.78855 0.78555 3.02168 -1.22925 1.13120 -0.96256 -3.05047 -1.13299 3.05644 0.96853 3.12052 1.02676 -1.06115 -1.22102 2.97331 0.86593 1.03044 -1.05842 3.11738 3.05726 0.96841 -1.13898 -0.97140 1.16956 -2.99852 1.11953 -3.02269 -0.90759 -3.08611 -0.94515 1.16995 0.95244 2.98329 -1.19354 -1.13707 0.89379 3.00014 3.06822 -1.18410 0.92225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000024 0.007121 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.094073e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 3 8 3 9 4 7 5 12 13 10 11 14 8 9 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4753 1.4785 1.4855 1.4765 1.5448 1.5476 1.5584 1.1076 1.1079 1.5495 1.5468 1.113 1.5395 1.5407 1.1049 1.1078 1.1036 1.1036 1.1031 1.1114 1.102 1.1022 1.1117 1.1019 1.1072 1.1069 1.1033 1.1071 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 3 1 1 1 2 2 4 3 3 3 5 5 12 4 4 4 10 10 11 8 8 8 9 9 15 3 3 3 17 17 18 1 1 1 6 6 20 2 2 2 6 6 22 5 5 5 24 24 25 5 5 5 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 2 4 7 4 7 7 5 12 13 12 13 13 10 11 14 11 14 14 9 15 16 15 16 16 17 18 19 18 19 19 6 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.7372 114.1474 110.7338 108.6097 110.8086 105.6849 110.3414 110.5303 120.3283 104.649 107.5237 108.8289 107.9637 106.8217 112.8224 114.2065 104.3043 111.1112 106.7211 106.9782 109.036 109.4222 110.3015 109.5438 110.2143 108.3073 109.4428 109.3081 113.0796 108.8015 108.2674 107.8486 110.2996 110.554 104.6266 110.674 112.1192 108.4027 110.8853 104.5785 110.6128 111.9451 110.3856 108.273 110.4632 111.2114 110.367 108.057 108.8432 107.8085 110.6062 110.0156 111.5009 108.3613 107.5208 108.7398 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 3 3 3 12 12 12 13 13 13 4 4 4 11 11 11 14 14 14 4 4 4 10 10 10 14 14 14 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 8 8 8 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 4 7 6 20 21 1 4 7 6 22 23 5 12 13 5 12 13 5 12 13 17 18 19 17 18 19 17 18 19 10 11 14 10 11 14 10 11 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 -54.023 -169.6481 68.7616 56.8424 -65.8903 177.6029 52.7862 170.2192 -70.2693 -54.3439 -175.1774 68.4659 41.0105 163.6531 -83.0054 -77.8422 44.8003 158.1418 162.771 -74.5865 38.755 52.0916 171.158 -68.6885 175.1034 -65.8301 54.3233 -68.3633 50.7032 170.8566 -78.6743 49.4688 165.8938 160.7256 -71.1314 45.2937 45.1322 173.2753 -70.2997 64.8751 -55.1053 -174.7104 -64.8672 175.1524 55.5473 178.8486 58.8682 -60.7369 -69.9714 170.3495 49.6194 59.0371 -60.642 178.6278 175.1631 55.484 -65.2462 -55.6355 67.0269 -171.8017 64.1588 -173.1788 -52.0074 -176.7917 -54.1293 67.0421 54.573 170.9446 -68.3682 -65.146 51.2256 171.9127 175.7824 -67.846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:10,11,7,6,8,9,4,5,3,1,2/E:(1,2)(5,6)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s3;s1s6;s2s6;s5;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347959 0.000000 1.434436 1.440851 0.000000 2.414726 2.357751 1.535917 0.000000 2.839607 3.165510 2.633459 1.546275 0.000000 2.439576 2.439452 2.897612 4.193135 4.546594 0.000000 2.437011 2.442766 1.531358 2.554146 3.946035 3.653472 0.000000 1.441534 2.814433 2.441452 3.745450 4.163913 1.529183 3.029637 0.000000 2.818507 1.439383 2.449608 3.707149 4.402712 1.529695 3.044275 2.494788 0.000000 2.876043 4.172817 3.294501 2.541851 1.532948 4.928901 4.446837 4.158965 5.193568 0.000000 3.089152 2.924046 3.042073 2.544958 1.530614 3.953939 4.553913 4.042607 3.902795 2.526463 0.000000 3.319468 2.400827 2.137563 1.111749 2.169726 4.657913 2.922101 4.501456 3.832020 3.471880 2.873826 0.000000 2.888745 3.286668 2.162865 1.107228 2.171130 4.979760 2.618027 4.257534 4.555943 2.676762 3.487036 1.779377 0.000000 3.928333 3.968433 3.531827 2.151566 1.121127 5.592453 4.701658 5.271137 5.298878 2.160511 2.161378 2.363685 2.528141 0.000000 2.756342 2.760737 3.325797 4.324657 4.303998 1.109775 4.404809 2.166665 2.166629 4.682402 3.406802 4.787370 5.218845 5.314923 0.000000 3.400210 3.399096 3.897510 5.263707 5.645140 1.103548 4.407535 2.185611 2.185938 5.956668 5.001522 5.699843 6.007979 6.694099 1.772671 0.000000 2.665856 3.391814 2.175378 2.874582 4.171330 4.334784 1.095940 3.358135 4.002242 4.341940 5.035108 3.452831 2.533994 4.894832 5.061548 5.061820 0.000000 3.386986 2.749465 2.178790 2.763323 4.291810 4.432783 1.095565 4.040080 3.497693 5.029481 4.947807 2.727453 2.762647 4.841245 5.146741 5.177053 1.776157 0.000000 2.775241 2.704610 2.193959 3.511072 4.799453 3.307274 1.093900 2.811446 2.750246 5.247266 5.173207 3.841428 3.687927 5.641170 4.251701 3.827222 1.763981 1.760575 0.000000 2.081293 3.289130 2.776022 4.197457 4.900522 2.201559 2.761171 1.103165 2.855222 4.873288 4.978988 4.912205 4.519391 5.970748 3.101252 2.522818 2.966922 3.791546 2.255794 0.000000 1.988411 3.757341 3.301124 4.379917 4.484224 2.204643 3.974618 1.105224 3.467398 4.139222 4.322898 5.255206 4.826277 5.602185 2.455989 2.642109 4.103659 5.023122 3.821328 1.807936 0.000000 3.757494 1.989037 3.309515 4.319962 4.860152 2.204903 3.993449 3.466696 1.105222 5.821059 4.089534 4.232005 5.275368 5.643425 2.454107 2.643842 5.006105 4.258258 3.743887 3.912446 4.328585 0.000000 3.300982 2.078524 2.790064 4.165517 5.132906 2.200911 2.785671 2.857010 1.103602 5.881176 4.856608 4.238499 4.839313 6.003342 3.100295 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13228 0.85940 0.93505 0.91834 1.08849 1.14278 1.22205 0.28374 0.30836 0.38511 1.13230 0.85938 0.93818 0.90998 1.08183 1.28105 1.08613 0.25647 0.42729 0.27920 1.17459 0.81389 0.77074 0.38722 0.93968 0.80998 0.70271 0.02234 -0.01960 -0.00820 1.17428 0.81409 0.72469 0.65525 0.84658 0.89532 0.92941 0.05530 0.16684 0.21626 1.17434 0.81417 0.72677 0.54438 0.88090 0.85698 0.86926 0.09821 0.02052 0.01784 1.17424 0.81428 0.72683 0.59419 0.92819 0.89131 0.86648 0.21049 0.13221 0.04834 1.17417 0.81426 0.72578 0.68872 0.91724 0.89413 0.93195 0.19957 0.17250 0.24345 1.17437 0.81415 0.74552 0.60423 0.76508 0.91337 0.92310 0.09434 0.17517 0.12620 1.17437 0.81416 0.74592 0.59883 0.76420 0.89378 0.94514 0.08724 0.11988 0.19524 1.17423 0.81429 0.72588 0.68875 0.94187 0.90933 0.87122 0.25343 0.21815 0.14808 1.17423 0.81426 0.72602 0.68940 0.92452 0.88898 0.90689 0.20163 0.18380 0.20913 0.50913 0.26738 0.51395 0.29417 0.51436 0.30548 0.50982 0.26741 0.51086 0.28141 0.51074 0.25035 0.51123 0.24661 0.51707 0.27214 0.51881 0.28653 0.51620 0.25687 0.51590 0.25568 0.51899 0.29133 0.50626 0.22154 0.51827 0.28119 0.51733 0.28095 0.51330 0.25117 0.51857 0.28278 0.51447 0.26288 -2.5998 0.1444 0.1108 2.6061 -64.3597 -66.8726 -71.9854 2.6625 -0.0960 1.1962 3.3795 0.8666 -4.2462 2.6625 -0.0960 1.1962 -17.5227 4.3562 5.3419 -3.7427 0.1830 -1.1497 -6.8197 -0.3738 4.6950 -0.3101 -1276.3553 -591.6303 -490.3714 21.3458 -76.1534 19.6868 -20.9276 -72.6434 -8.3400 -308.3980 -295.9788 -177.6900 -4.4436 -24.7633 15.7646 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 0 140.0951 AuxInfo=1/0/N:10,11,7,6,8,9,4,5,3,1,2/E:(1,2)(5,6)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s3;s1s6;s2s6;s5;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436155 0.000000 1.475314 1.485459 0.000000 2.453059 2.415304 1.544788 0.000000 2.963129 3.242764 2.691924 1.558449 0.000000 2.476970 2.485064 2.927360 4.252386 4.692407 0.000000 2.488717 2.489939 1.547574 2.541296 3.987053 3.698395 0.000000 1.478544 2.879910 2.473619 3.800661 4.333665 1.539464 3.061345 0.000000 2.879537 1.476486 2.486174 3.776502 4.525991 1.540659 3.082875 2.508138 0.000000 3.055944 4.306602 3.422064 2.589045 1.549533 5.124509 4.588391 4.407527 5.367482 0.000000 3.329560 3.073138 3.187522 2.607310 1.546773 4.244146 4.692211 4.357323 4.140647 2.553448 0.000000 3.353936 2.444585 2.116263 1.107603 2.183976 4.723270 2.833530 4.541939 3.901155 3.507207 2.938690 0.000000 2.868811 3.341345 2.155134 1.107945 2.172871 4.996373 2.586577 4.254467 4.601222 2.698644 3.532331 1.778931 0.000000 4.021311 4.013284 3.544082 2.127100 1.112968 5.726981 4.664967 5.413071 5.398804 2.152236 2.153274 2.339116 2.497752 0.000000 2.757639 2.777922 3.326078 4.364444 4.433450 1.104864 4.424000 2.172985 2.175599 4.833626 3.688219 4.857116 5.216079 5.459855 0.000000 3.437598 3.441693 3.928446 5.322681 5.797340 1.107753 4.451435 2.186422 2.186360 6.166561 5.301808 5.760915 6.021094 6.834539 1.793526 0.000000 2.677715 3.438372 2.179425 2.846211 4.199462 4.357892 1.103591 3.362195 4.030467 4.472635 5.157811 3.356857 2.472072 4.845780 5.057024 5.084854 0.000000 3.429620 2.781392 2.177712 2.700447 4.251451 4.495031 1.103627 4.082629 3.560158 5.088278 4.995808 2.568451 2.705489 4.706073 5.174075 5.247951 1.794708 0.000000 2.860918 2.748247 2.224882 3.518610 4.878583 3.371829 1.103061 2.867989 2.778784 5.441393 5.366343 3.768050 3.669468 5.639710 4.295519 3.888933 1.788241 1.783533 0.000000 2.138939 3.320770 2.796975 4.235794 5.056329 2.193893 2.775929 1.111369 2.818898 5.146321 5.267705 4.904305 4.509681 6.079761 3.099190 2.501851 2.978276 3.820395 2.283637 0.000000 2.055105 3.855759 3.371094 4.498611 4.756211 2.204997 4.014422 1.102025 3.484710 4.496847 4.742931 5.361910 4.874178 5.862030 2.491822 2.600776 4.112376 5.072828 3.865463 1.795243 0.000000 3.844766 2.052806 3.381378 4.454400 5.045683 2.203998 4.042942 3.482352 1.102170 6.031908 4.378230 4.390764 5.386594 5.826851 2.487663 2.603454 5.048712 4.335887 3.754514 3.859514 4.354002 0.000000 3.346227 2.138158 2.830727 4.234447 5.251049 2.191540 2.825991 2.826790 1.111735 6.058878 5.090080 4.296891 4.882978 6.085038 3.097940 2.489411 3.784069 3.239365 2.184654 2.684532 3.862868 1.794190 0.000000 2.378368 4.121111 3.195115 2.884041 2.192980 4.417643 4.357667 3.566573 4.928596 1.101921 2.844653 3.926724 3.055937 3.080155 4.152268 5.389024 4.218998 5.067165 5.049354 4.347543 3.493241 5.673080 5.605636 0.000000 3.516848 4.894524 3.776187 2.821077 2.206461 5.833274 4.635196 4.917159 6.004847 1.107216 3.521658 3.725040 2.473415 2.493678 5.696848 6.857904 4.289654 5.071712 5.569885 5.474993 5.021435 6.761249 6.550764 1.787878 0.000000 3.992910 5.128077 4.422350 3.543548 2.195513 5.831526 5.666736 5.236719 6.158298 1.106938 2.770259 4.334185 3.716762 2.493326 5.362156 6.850292 5.579237 6.140003 6.499556 6.069273 5.195469 6.712980 6.947056 1.796513 1.789111 0.000000 2.770074 2.815779 2.997161 2.950820 2.193405 3.346442 4.542411 3.536960 3.552501 2.799281 1.103309 3.466249 3.883357 3.081923 2.677202 4.362885 5.027904 5.047382 5.038273 4.542910 3.828396 3.838977 4.565085 2.644417 3.837469 3.095418 0.000000 4.247838 4.162287 4.259405 3.549017 2.188691 5.129310 5.759181 5.247610 5.156071 2.804735 1.107083 3.862374 4.348163 2.454774 4.422411 6.140450 6.151305 6.056837 6.453138 6.217749 5.474234 5.305795 6.146473 3.225021 3.797831 2.564572 1.792334 0.000000 3.837089 2.786924 3.322927 2.809666 2.205341 4.351446 4.730351 4.742051 3.896726 3.523064 1.104137 2.725582 3.848266 2.540647 3.864096 5.371248 5.381248 4.842509 5.351373 5.569995 5.306127 3.918331 4.831115 3.844704 4.381588 3.801301 1.780419 1.797269 0.000000 1.5704474 0.8136375 0.7738783 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= 145 145 145 145 145 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= 17746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.26D-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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.213928777131 -503.301650662767 -0.087721885636 -503.503197197904 -0.201546535136 -503.507551679711 -0.004354481807 -503.510982380829 -0.003430701119 -503.511039267235 -0.000056886405 -503.511045973932 -0.000006706697 -503.511136712397 -0.000090738465 -503.511136969724 -0.000000257328 -503.511136960962 0.000000008763 -503.511136997906 -0.000000036945 -503.511136999309 -0.000000001403 -503.511136999405 -0.000000000096 -503.511136999406 -0.000000000001 -503.511136999400 0.000000000006 -503.511136999 15 5.014865006350e+02 -2.624759428070e+03 8.946400243298e+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= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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. -1.02282221e+00 5.68199688e-02 4.35854399e-02 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 8 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 0.016110420 -0.004691014 0.016463966 0.014679482 0.005606953 -0.021519817 0.003678134 0.011924929 -0.000481014 0.006882704 0.009663375 -0.000845402 0.003362636 0.002578377 -0.000497758 -0.003501028 -0.011311386 -0.002959659 -0.001001277 0.006126511 0.002285703 -0.004284885 -0.007517246 0.007293590 -0.004784947 -0.002734773 -0.009144137 -0.003248549 -0.005230827 0.005320377 -0.004290634 -0.003256732 -0.004093110 -0.003550692 -0.000462758 0.002718013 -0.000346488 0.000221327 0.000703847 -0.005309720 -0.001248733 0.001464696 -0.000303245 0.002946143 0.000852963 -0.002963403 0.001085752 0.000622736 0.002486383 0.000432780 0.004727468 0.002781854 0.003209027 -0.003836075 -0.006805352 -0.001066504 -0.000461196 -0.007375446 -0.000687661 0.001127450 -0.007926306 -0.000096897 -0.001079091 -0.007577630 -0.000949150 0.002013384 -0.007993816 -0.000611282 -0.000485339 0.000627554 0.000593976 -0.001082181 0.004323568 0.007018579 0.004971677 0.007365583 -0.005898285 -0.000566248 0.000618851 -0.001225235 0.001456737 0.007909847 -0.006155719 0.000716362 0.000436401 0.001736475 -0.005687940 0.021519817 0.005751875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.520902220464 -503.520916041579 -0.000013821114 -503.520916010276 0.000000031303 -503.520916155065 -0.000000144789 -503.520916158359 -0.000000003294 -503.520916158965 -0.000000000606 -503.520916159047 -0.000000000083 -503.520916159054 -0.000000000007 -503.520916159 8 5.009174625365e+02 -2.593062274991e+03 8.791922392202e+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= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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. (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 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 -18.759124 -18.756338 -9.995670 -9.945345 -9.944102 -9.902525 -9.887572 -9.886567 -9.883531 -9.856920 -9.856632 -0.957632 -0.895982 -0.734958 -0.699472 -0.667922 -0.612364 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1.229898 1.244478 1.283243 1.293004 1.296784 1.350465 1.417439 1.488643 1.756862 1.823683 22.442360 22.521019 22.557184 22.566172 22.629884 22.651544 22.666544 22.672826 22.703844 41.561384 41.590353 29.116810 29.117001 15.962926 15.959025 15.959122 15.956970 15.960441 15.955167 15.956118 15.956994 15.957034 2.302289 2.678932 1.441176 1.432926 1.540022 1.504252 1.539953 1.349915 1.539303 1.383066 1.314088 1.572475 1.165955 1.192413 1.236903 1.180306 1.121929 1.191907 1.149335 1.058921 1.060822 1.458648 1.327734 1.104871 1.167744 1.141399 1.672394 1.288043 1.330805 1.765378 1.828964 2.310183 2.248072 2.059008 1.882227 1.143326 1.068904 1.011166 1.290830 1.492067 1.379621 1.139403 1.341430 1.257746 1.680886 1.164140 1.479702 1.255255 1.212487 1.095458 1.192586 1.278754 1.257927 1.455189 1.040822 1.455317 1.238354 1.279183 1.345952 1.117949 1.362231 1.337682 1.537948 1.235975 1.300864 1.616629 1.820442 1.590116 1.988637 1.682469 1.435653 1.893085 1.612051 2.081266 1.813839 2.289620 2.464087 1.843599 1.855234 2.287044 1.842621 2.401728 1.979204 2.269112 1.512688 1.886946 1.750089 2.066808 1.826312 2.446508 2.844457 2.817948 2.924455 2.841473 2.798675 2.914993 2.939604 2.945054 3.038516 2.914298 2.981087 2.968439 2.841738 2.695850 2.751693 2.643587 2.650338 2.811315 2.626804 2.666981 2.736069 2.729444 2.800787 2.784088 2.731337 2.753907 2.988091 2.811989 2.678398 2.995781 2.837625 3.027138 5.353873 5.379328 57.410847 57.418753 57.398114 57.407579 57.384856 57.379879 57.393962 57.394213 57.375801 105.841769 105.846198 5.009174625365D+02 PT976.600S Fri Feb 9 14:04:06 2018 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 O 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 -0.275587 -0.251823 0.406646 -0.478012 -0.003375 -0.386580 -0.761770 -0.335524 -0.338761 -0.745230 -0.718854 0.223494 0.191883 0.180154 0.222771 0.207726 0.238902 0.242162 0.210794 0.194658 0.226927 0.228419 0.189681 0.272206 0.200544 0.201717 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1.14074 1.14879 1.16369 1.17987 1.19088 1.22990 1.24448 1.28324 1.29300 1.29678 1.35047 1.41744 1.48864 1.75686 1.82368 22.44236 22.52102 22.55718 22.56617 22.62988 22.65154 22.66654 22.67283 22.70384 41.56138 41.59035 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|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 -18.75912 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13240 0.85931 0.94293 0.93323 1.05659 1.15306 1.19772 0.28067 0.33469 0.38878 1.13242 0.85930 0.94509 0.92803 1.05512 1.28282 1.06517 0.26936 0.43830 0.29481 1.17470 0.81385 0.76784 0.43577 0.92775 0.79728 0.68419 0.01493 -0.01117 0.00966 1.17430 0.81410 0.72526 0.65846 0.84171 0.89187 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H H H H H H H H H H H H H H H H H H -0.279367 -0.270410 0.385211 -0.459714 -0.010864 -0.380827 -0.732142 -0.320979 -0.323605 -0.716206 -0.699037 0.219226 0.191634 0.178396 0.226241 0.201478 0.235065 0.237007 0.209198 0.187177 0.227830 0.228098 0.182116 0.255375 0.196267 0.197089 0.224250 0.191226 0.220264 0.00000 -9.94325845e-01 1.16298095e-01 4.68595173e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5273 0.2956 0.1191 2.5473 -62.7100 -66.8689 -72.4135 2.8714 0.0973 1.2141 4.6208 0.4619 -5.0827 2.8714 0.0973 1.2141 -17.2865 6.3402 5.1554 -3.0820 -0.7977 -1.2064 -6.4532 0.2785 4.4358 -0.1212 -1380.9475 -596.2874 -503.6182 26.0936 -73.8379 28.1594 -21.4907 -71.9596 -7.9828 -328.3442 -315.2036 -179.8494 -4.9581 -26.0386 20.0630 0 -503.5209162 4.754E-9 3.493E-5 3.4354829,0.3433975,-3.7788805,2.1348053,0.0723402,0.9026636 C01 [X(C9H18O2)] -0.9943258 0.1162981 0.0468595 @ 0.000029947 -0.000085227 0.000007044 -0.000051191 0.000004542 0.000101554 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-0.000005868 -0.000018773 140.0951 AuxInfo=1/0/N:10,11,7,6,8,9,4,5,3,1,2/E:(1,2)(5,6)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s3;s1s6;s2s6;s5;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000251186 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:10,11,7,6,8,9,4,5,3,1,2/E:(1,2)(5,6)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s3;s1s6;s2s6;s5;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31841.inp" -scrdir="/scratch/" chk=000251186-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251186 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 16 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 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 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| 0.000335 0.000084 0.071736 0.025967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.058611e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.4316761179 146 336 146 44 44 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 0 140.0951 AuxInfo=1/0/N:10,11,7,6,8,9,4,5,3,1,2/E:(1,2)(5,6)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s3;s1s6;s2s6;s5;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436155 0.000000 1.475314 1.485458 0.000000 2.453059 2.415305 1.544788 0.000000 2.963129 3.242765 2.691925 1.558449 0.000000 2.476970 2.485064 2.927360 4.252387 4.692408 0.000000 2.488717 2.489939 1.547573 2.541296 3.987053 3.698394 0.000000 1.478544 2.879910 2.473618 3.800661 4.333665 1.539464 3.061345 0.000000 2.879537 1.476487 2.486174 3.776503 4.525991 1.540659 3.082875 2.508138 0.000000 3.055944 4.306601 3.422064 2.589045 1.549533 5.124509 4.588391 4.407527 5.367482 0.000000 3.329560 3.073138 3.187521 2.607310 1.546772 4.244146 4.692211 4.357323 4.140647 2.553447 0.000000 3.353936 2.444584 2.116263 1.107603 2.183977 4.723270 2.833529 4.541939 3.901155 3.507207 2.938690 0.000000 2.868811 3.341345 2.155134 1.107945 2.172871 4.996374 2.586576 4.254467 4.601222 2.698644 3.532331 1.778931 0.000000 4.021312 4.013284 3.544082 2.127100 1.112967 5.726981 4.664967 5.413071 5.398804 2.152236 2.153273 2.339117 2.497753 0.000000 2.757638 2.777922 3.326078 4.364445 4.433450 1.104864 4.424000 2.172985 2.175599 4.833626 3.688219 4.857116 5.216080 5.459855 0.000000 3.437598 3.441693 3.928446 5.322681 5.797340 1.107753 4.451434 2.186423 2.186359 6.166561 5.301808 5.760914 6.021094 6.834539 1.793527 0.000000 2.677716 3.438373 2.179426 2.846212 4.199462 4.357892 1.103592 3.362196 4.030467 4.472635 5.157811 3.356857 2.472072 4.845780 5.057025 5.084854 0.000000 3.429620 2.781392 2.177713 2.700447 4.251452 4.495032 1.103627 4.082629 3.560159 5.088278 4.995807 2.568450 2.705489 4.706073 5.174076 5.247951 1.794708 0.000000 2.860918 2.748247 2.224882 3.518610 4.878584 3.371828 1.103061 2.867988 2.778785 5.441392 5.366343 3.768050 3.669467 5.639710 4.295518 3.888932 1.788241 1.783533 0.000000 2.138940 3.320771 2.796975 4.235795 5.056330 2.193893 2.775929 1.111370 2.818898 5.146321 5.267705 4.904305 4.509681 6.079762 3.099191 2.501851 2.978276 3.820396 2.283637 0.000000 2.055104 3.855759 3.371094 4.498611 4.756211 2.204997 4.014422 1.102025 3.484710 4.496847 4.742931 5.361909 4.874178 5.862030 2.491823 2.600776 4.112376 5.072828 3.865462 1.795243 0.000000 3.844766 2.052806 3.381378 4.454401 5.045684 2.203998 4.042942 3.482352 1.102170 6.031908 4.378231 4.390764 5.386594 5.826851 2.487664 2.603454 5.048713 4.335887 3.754514 3.859514 4.354003 0.000000 3.346227 2.138158 2.830727 4.234447 5.251050 2.191540 2.825991 2.826790 1.111735 6.058878 5.090079 4.296890 4.882978 6.085038 3.097940 2.489410 3.784070 3.239366 2.184654 2.684533 3.862868 1.794189 0.000000 2.378369 4.121111 3.195116 2.884041 2.192979 4.417644 4.357667 3.566573 4.928597 1.101921 2.844653 3.926724 3.055937 3.080155 4.152268 5.389025 4.218998 5.067165 5.049353 4.347544 3.493242 5.673081 5.605636 0.000000 3.516847 4.894523 3.776187 2.821076 2.206460 5.833274 4.635195 4.917159 6.004847 1.107216 3.521657 3.725040 2.473414 2.493678 5.696847 6.857903 4.289654 5.071711 5.569885 5.474993 5.021434 6.761249 6.550763 1.787877 0.000000 3.992911 5.128077 4.422350 3.543547 2.195513 5.831526 5.666736 5.236719 6.158298 1.106938 2.770258 4.334185 3.716762 2.493325 5.362155 6.850292 5.579237 6.140003 6.499556 6.069273 5.195468 6.712981 6.947055 1.796512 1.789111 0.000000 2.770074 2.815780 2.997162 2.950820 2.193405 3.346443 4.542411 3.536961 3.552501 2.799281 1.103309 3.466249 3.883358 3.081923 2.677202 4.362885 5.027905 5.047382 5.038273 4.542910 3.828396 3.838977 4.565085 2.644417 3.837468 3.095418 0.000000 4.247838 4.162287 4.259405 3.549016 2.188691 5.129310 5.759180 5.247610 5.156071 2.804735 1.107083 3.862375 4.348163 2.454774 4.422411 6.140449 6.151305 6.056837 6.453137 6.217749 5.474233 5.305796 6.146473 3.225021 3.797831 2.564572 1.792333 0.000000 3.837089 2.786925 3.322927 2.809666 2.205341 4.351447 4.730351 4.742052 3.896726 3.523064 1.104137 2.725583 3.848267 2.540647 3.864096 5.371248 5.381248 4.842510 5.351373 5.569996 5.306127 3.918332 4.831115 3.844705 4.381587 3.801300 1.780420 1.797268 0.000000 C9H18O2 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 0 140.0951 AuxInfo=1/0/N:10,11,7,6,8,9,4,5,3,1,2/E:(1,2)(5,6)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s3;s1s6;s2s6;s5;s5;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5704477 0.8136375 0.7738783 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= 17746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.26D-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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.236050391224 -503.318234229423 -0.082183838198 -503.510786049321 -0.192551819898 -503.516387965843 -0.005601916522 -503.520550162711 -0.004162196868 -503.520603346435 -0.000053183724 -503.520610212331 -0.000006865896 -503.520860089971 -0.000249877640 -503.520860495473 -0.000000405502 -503.520860541348 -0.000000045875 -503.520860684767 -0.000000143419 -503.520860687079 -0.000000002311 -503.520860687337 -0.000000000258 -503.520860687346 -0.000000000010 -503.520860687357 -0.000000000010 -503.520860687 15 5.009176396640e+02 -2.593062347675e+03 8.791921712054e+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= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179166. 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= 4.99D-15 1.11D-09 XBig12= 8.90D+01 1.63D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 1.51D+01 4.65D-01. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 2.61D-02 2.30D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 5.56D-06 2.45D-04. 35 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 1.54D-10 1.26D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 5.66D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.638 2.889 99.800 0.089 0.047 93.887 164.725 5.963 153.388 -1.198 -0.859 156.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1149.600S Fri Feb 9 14:09:09 2018 -18.75916 -18.75633 -9.99567 -9.94535 -9.94410 -9.90252 -9.88756 -9.88657 -9.88352 -9.85692 -9.85663 -0.95765 -0.89599 -0.73495 -0.69947 -0.66792 -0.61236 -0.60938 -0.58818 -0.55967 -0.49553 -0.47963 -0.44706 -0.42961 -0.41063 -0.39874 -0.39024 -0.37388 -0.37052 -0.35799 -0.34922 -0.34815 -0.33905 -0.31809 -0.31217 -0.30875 -0.29983 -0.28775 -0.26663 -0.26317 -0.25690 -0.24801 -0.20658 -0.20359 0.05703 0.06153 0.08093 0.09510 0.09914 0.11190 0.12232 0.12842 0.13413 0.13732 0.14221 0.14695 0.15374 0.15886 0.16292 0.16991 0.17941 0.18206 0.18533 0.19492 0.19955 0.20989 0.21382 0.21976 0.22931 0.23277 0.23833 0.24686 0.25842 0.27246 0.28419 0.29409 0.30360 0.30920 0.31702 0.32914 0.33952 0.34931 0.35893 0.36193 0.36956 0.38404 0.39306 0.40852 0.41393 0.43935 0.44840 0.45884 0.47843 0.48481 0.50182 0.54137 0.55694 0.56566 0.57467 0.65625 0.73672 0.82208 0.85691 0.87990 0.88685 0.89688 0.92888 0.94118 0.96036 0.96593 0.98487 1.00041 1.01186 1.03903 1.05824 1.08390 1.08773 1.09352 1.10113 1.12751 1.14075 1.14879 1.16370 1.17987 1.19089 1.22990 1.24447 1.28325 1.29300 1.29678 1.35048 1.41745 1.48866 1.75686 1.82372 22.44236 22.52102 22.55718 22.56617 22.62988 22.65155 22.66655 22.67283 22.70385 41.56138 41.59034 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 O 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 -0.279417 -0.270517 0.385289 -0.459403 -0.011125 -0.380723 -0.732069 -0.320830 -0.323536 -0.716059 -0.698938 0.219104 0.191564 0.178412 0.226192 0.201436 0.235045 0.236981 0.209163 0.187127 0.227806 0.228098 0.182078 0.255337 0.196253 0.197069 0.224184 0.191230 0.220247 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.279417 -0.270517 0.385289 -0.048735 0.167287 0.046905 -0.050879 0.094103 0.086639 -0.067400 -0.063276 0.00000 -9.77794327e-01 1.33030320e-01 1.75493958e-01 1.11637583e+02 2.88930360e+00 9.97996758e+01 8.86859804e-02 4.71074556e-02 9.38866407e+01 -20.3546 -4.1584 -0.0010 -0.0010 -0.0007 9.9645 48.0541 95.5569 120.7314 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 47.9683 95.5286 120.7023 168.4968 194.5152 211.4479 228.8273 241.9421 265.7631 278.6645 343.3690 349.2707 370.6228 398.4968 438.3686 455.4019 458.9115 570.6718 639.5143 675.8182 728.1346 782.7614 847.3952 871.8569 889.7444 898.4296 918.4443 920.1778 930.6647 962.9171 985.9861 1034.1400 1040.8698 1056.3063 1067.5309 1118.7610 1137.5788 1152.8836 1193.8353 1197.9083 1217.7578 1235.9792 1268.8136 1271.5764 1312.4278 1334.1919 1344.6905 1347.9671 1357.3098 1369.5705 1370.5678 1375.0668 1390.4030 1439.0185 1441.7538 1457.3066 1458.1995 1459.0438 1471.9595 1477.1001 1483.5020 1487.6336 1492.4837 2937.0509 2952.8266 2959.0770 2971.6483 2978.8767 2986.8124 2995.6946 2997.8208 3040.0011 3055.8090 3063.4967 3072.1985 3075.8022 3081.7680 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