Gaussian 09 GINC-KIMIK2063 CBGUSER 000291097 EM64L-G09RevD.01 11-Apr-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 160.12779999999998 0 1 AuxInfo=1/0/N:13,9,10,12,6,11,5,7,4,8,2,3,1/E:(2,3)/CRV:4.3,6.3,10.3,13.1/rA:31O1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s11;s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24254.inp" -scrdir="/scratch/" chk=000291097.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 000291097 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 13 8 3 4 9 10 5 8 11 6 7 14 6 15 16 17 18 8 19 20 21 22 23 24 25 26 12 27 13 28 29 30 31 1.2028 1.586 1.5781 1.5295 1.5283 1.5642 1.554 1.4847 1.554 1.5485 1.0941 1.5514 1.1003 1.1006 1.1005 1.0998 1.5307 1.1014 1.1016 1.0953 1.0946 1.0978 1.0965 1.0947 1.0959 1.3371 1.0911 1.4908 1.0968 1.0995 1.0971 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 9 2 2 2 5 5 8 2 2 2 6 6 7 3 3 3 6 6 15 4 4 4 5 5 17 4 4 4 8 8 19 1 1 3 2 2 2 21 21 22 2 2 2 24 24 25 3 3 12 11 11 13 12 12 12 29 29 30 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 9 10 9 10 10 5 8 11 8 11 11 6 7 14 7 14 14 6 15 16 15 16 16 5 17 18 17 18 18 8 19 20 19 20 20 3 7 7 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 13 28 28 29 30 31 30 31 31 93.1414 113.0469 114.642 114.176 113.3437 108.1066 102.4513 100.4362 116.299 103.1789 114.0418 118.1686 102.4842 102.4632 115.2267 106.6039 114.4244 114.2369 104.0624 111.5024 110.5826 112.4696 112.0401 106.2951 103.6103 111.3139 111.9498 111.7384 111.9899 106.3688 102.2837 113.274 112.7917 111.4438 111.5387 105.6872 128.2122 125.4253 106.3444 111.1946 113.7465 110.6562 107.101 107.6442 106.1754 111.1644 113.1262 110.8722 106.7433 107.4228 107.2239 124.7522 113.7659 121.4749 123.4736 121.6921 114.8313 110.8403 113.341 110.7281 107.2935 107.085 107.2665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 11 11 11 2 2 5 5 11 11 2 2 5 5 8 8 2 2 2 7 7 7 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 4 4 19 19 20 20 3 3 27 27 11 11 11 28 28 28 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 5 8 11 5 8 11 5 8 11 6 7 14 6 7 14 6 7 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 15 16 6 15 16 6 15 16 1 7 1 7 1 7 12 27 12 27 12 27 5 17 18 5 17 18 5 17 18 8 19 20 8 19 20 8 19 20 4 17 18 4 17 18 4 17 18 1 3 1 3 1 3 13 28 13 28 29 30 31 29 30 31 52.9777 -53.168 178.0429 170.9524 64.8067 -63.9824 -64.5243 -170.67 60.5409 -54.643 55.7631 -179.5654 -171.6697 -61.2636 63.4079 63.9437 174.3498 -60.9787 -172.2559 -51.248 68.1656 -67.4073 53.6006 173.0142 59.732 -179.2601 -59.8465 -73.1088 46.9747 167.4682 -178.3948 -58.3113 62.1822 53.9863 174.0698 -65.4367 -32.9804 -154.4573 87.5032 71.0375 -50.4393 -168.4789 -159.5164 79.0067 -39.0328 -147.7307 33.7618 106.7064 -71.8011 -20.1655 161.327 142.8215 -38.1335 -98.2435 80.8014 23.228 -157.7271 36.7215 -83.5112 157.5817 -70.5366 169.2308 50.3237 162.1702 41.9376 -76.9695 -36.7494 -156.8125 83.1874 70.5237 -49.5394 -169.5395 -162.0721 77.8648 -42.1352 -2.0867 117.857 -122.9199 118.7442 -121.3121 -2.0889 -121.5851 -1.6414 117.5818 -177.0706 1.4903 -55.7395 122.8214 62.1215 -119.3176 179.2751 -1.389 0.3 179.6359 -121.4746 -0.7647 119.8289 59.148 179.8579 -59.5485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6338 LenP2D= 22001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.22D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00361 0.00380 0.00406 0.00640 0.00887 0.01662 0.01730 0.01776 0.02232 0.02685 0.02935 0.03000 0.03707 0.03830 0.04270 0.04608 0.04885 0.05115 0.05122 0.05256 0.05297 0.05342 0.05558 0.05688 0.05751 0.05993 0.06713 0.06971 0.07112 0.07155 0.07344 0.07714 0.08115 0.08725 0.09209 0.09519 0.10709 0.12058 0.13328 0.15199 0.15440 0.15993 0.16000 0.16000 0.16005 0.16013 0.16033 0.16066 0.16167 0.16390 0.18103 0.20241 0.20448 0.22264 0.22783 0.23611 0.25437 0.25493 0.26919 0.27749 0.28051 0.28458 0.29682 0.30044 0.33553 0.33554 0.33616 0.33630 0.33658 0.33696 0.33724 0.33746 0.33893 0.33976 0.34025 0.34064 0.34124 0.34176 0.34243 0.34324 0.34479 0.34684 0.35899 0.40123 0.60132 0.84575 RFO step: Lambda=-1.40412217D-06. 1 2 0.00127468 0.00000091 0.00000167 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.36990 3.01885 2.97758 2.92452 2.92015 3.00330 2.92262 2.84093 2.94311 2.93166 2.08425 2.96245 2.08615 2.08777 2.08613 2.08727 2.92206 2.08827 2.08850 2.09105 2.08616 2.08920 2.08918 2.08438 2.09187 2.56926 2.08593 2.85727 2.07374 2.09362 2.08896 2.09388 1.63996 1.96442 1.98861 2.00030 1.98819 1.87828 1.76601 1.75459 2.04318 1.78207 1.97943 2.09091 1.79692 1.78945 2.00204 1.86037 1.99825 1.99361 1.83049 1.93500 1.89957 1.97483 1.95779 1.86612 1.79276 1.94674 1.94581 1.94759 1.96060 1.87176 1.78748 1.98972 1.97731 1.93051 1.91058 1.86753 2.23913 2.18434 1.85910 1.92757 1.98245 1.91719 1.88281 1.88348 1.86685 1.92653 1.98600 1.91676 1.87888 1.87416 1.87750 2.22808 1.99097 2.06414 2.16697 2.07587 2.04001 1.93630 1.95167 1.93939 1.88701 1.85896 1.88700 0.91149 -0.91631 3.07174 2.98380 1.15600 -1.13914 -1.15466 -2.98246 1.00559 -0.97299 0.95673 3.12789 -3.01570 -1.08597 1.08518 1.09351 3.02323 -1.08880 -3.02342 -0.90555 1.18426 -1.17662 0.94125 3.03107 1.05436 -3.11095 -1.02114 -1.22965 0.88485 2.99040 -3.08381 -0.96931 1.13625 0.96142 3.07592 -1.10171 -0.55313 -2.69034 1.54500 1.25276 -0.88445 -2.93228 -2.75630 1.38968 -0.65816 -2.60210 0.57625 1.86622 -1.23862 -0.33707 2.84127 2.01387 -1.12733 -2.22206 0.91992 -0.11452 3.02746 0.65577 -1.43239 2.75885 -1.22055 2.97448 0.88252 2.84055 0.75239 -1.33956 -0.63043 -2.71627 1.42549 1.25120 -0.83464 -2.97607 -2.80715 1.39019 -0.75123 -0.05244 2.03513 -2.14529 2.05871 -2.13691 -0.03415 -2.11144 -0.02387 2.07889 -3.08237 0.02395 -0.95558 2.15074 1.09803 -2.07884 -3.13182 0.03815 0.00937 -3.10384 -2.08854 0.01966 2.13000 1.02521 3.13341 -1.03944 0.00034 -0.00009 -0.00015 0.00007 -0.00002 -0.00020 -0.00009 -0.00036 -0.00006 0.00003 -0.00007 0.00001 -0.00008 -0.00001 -0.00007 -0.00008 -0.00013 -0.00010 -0.00006 -0.00013 -0.00013 -0.00010 -0.00009 -0.00009 -0.00011 -0.00016 -0.00012 -0.00013 -0.00003 -0.00010 -0.00012 -0.00010 0.00003 0.00001 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00007 0.00007 -0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00013 0.00009 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00010 -0.00001 0.00007 0.00003 0.00006 -0.00009 0.00011 -0.00002 -0.00018 0.00004 0.00014 0.00000 -0.00006 -0.00003 0.00003 0.00002 0.00005 0.00004 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 -0.00003 -0.00002 0.00002 -0.00005 -0.00004 -0.00001 -0.00006 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00005 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00005 -0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00064 -0.00031 -0.00011 0.00024 0.00011 0.00021 -0.00031 -0.00027 -0.00007 -0.00013 0.00001 0.00022 -0.00007 0.00000 -0.00008 -0.00003 -0.00009 -0.00006 -0.00006 -0.00004 -0.00009 -0.00004 -0.00003 -0.00005 0.00001 0.00005 0.00005 -0.00004 0.00005 -0.00004 -0.00005 -0.00006 0.00009 0.00017 -0.00037 0.00047 -0.00013 -0.00019 -0.00049 0.00038 0.00004 -0.00016 0.00013 -0.00001 -0.00024 0.00060 -0.00008 -0.00027 0.00002 -0.00002 -0.00001 -0.00002 -0.00012 0.00002 -0.00005 0.00016 -0.00012 -0.00003 0.00004 -0.00014 -0.00008 0.00030 -0.00024 0.00031 0.00005 -0.00021 -0.00019 0.00023 -0.00004 -0.00020 0.00027 -0.00014 0.00005 -0.00012 0.00016 -0.00002 0.00008 -0.00010 -0.00011 -0.00011 0.00020 -0.00001 0.00015 -0.00006 0.00031 -0.00025 -0.00027 -0.00027 0.00056 -0.00007 -0.00023 -0.00011 0.00018 0.00006 0.00020 0.00068 0.00087 0.00051 0.00130 0.00149 0.00114 0.00090 0.00109 0.00073 -0.00057 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-0.00072 0.00064 0.00014 -0.00029 0.00001 -0.00041 -0.00025 -0.00026 -0.00028 0.00015 0.00015 0.00013 2.37055 3.01863 2.97682 2.92477 2.92030 3.00268 2.92230 2.84000 2.94321 2.93161 2.08411 2.96288 2.08596 2.08777 2.08593 2.08705 2.92152 2.08802 2.08838 2.09077 2.08592 2.08897 2.08900 2.08413 2.09163 2.56912 2.08565 2.85702 2.07365 2.09340 2.08866 2.09364 1.64030 1.96474 1.98796 2.00051 1.98787 1.87837 1.76557 1.75453 2.04323 1.78218 1.97991 2.09069 1.79631 1.78976 2.00191 1.86070 1.99816 1.99379 1.83044 1.93547 1.89982 1.97471 1.95714 1.86624 1.79270 1.94702 1.94575 1.94714 1.96024 1.87236 1.78717 1.99020 1.97734 1.93033 1.91013 1.86787 2.23918 2.18380 1.85963 1.92738 1.98224 1.91712 1.88310 1.88357 1.86696 1.92628 1.98553 1.91660 1.87937 1.87428 1.87782 2.22781 1.99171 2.06367 2.16622 2.07585 2.04080 1.93629 1.95116 1.93923 1.88728 1.85907 1.88735 0.91227 -0.91553 3.07282 2.98508 1.15729 -1.13755 -1.15350 -2.98130 1.00705 -0.97360 0.95638 3.12790 -3.01693 -1.08695 1.08457 1.09225 3.02222 -1.08944 -3.02215 -0.90419 1.18559 -1.17462 0.94335 3.03312 1.05617 -3.10905 -1.01928 -1.22859 0.88604 2.99158 -3.08259 -0.96797 1.13757 0.96252 3.07715 -1.10050 -0.55333 -2.69063 1.54415 1.25242 -0.88488 -2.93329 -2.75652 1.38936 -0.65905 -2.60143 0.57552 1.86733 -1.23890 -0.33655 2.84040 2.01324 -1.12784 -2.22286 0.91924 -0.11490 3.02720 0.65599 -1.43174 2.75858 -1.22054 2.97491 0.88204 2.84013 0.75239 -1.34047 -0.63036 -2.71604 1.42485 1.25083 -0.83485 -2.97714 -2.80725 1.39026 -0.75204 -0.05241 2.03524 -2.14499 2.05921 -2.13632 -0.03336 -2.11135 -0.02369 2.07926 -3.08342 0.02425 -0.95633 2.15134 1.09732 -2.07820 -3.13168 0.03786 0.00938 -3.10426 -2.08879 0.01940 2.12972 1.02536 3.13355 -1.03931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000063 0.005728 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.603112e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 13 8 3 4 9 10 5 8 11 6 7 14 6 15 16 17 18 8 19 20 21 22 23 24 25 26 12 27 13 28 29 30 31 1.2541 1.5975 1.5757 1.5476 1.5453 1.5893 1.5466 1.5034 1.5574 1.5514 1.1029 1.5677 1.1039 1.1048 1.1039 1.1045 1.5463 1.1051 1.1052 1.1065 1.1039 1.1056 1.1055 1.103 1.107 1.3596 1.1038 1.512 1.0974 1.1079 1.1054 1.108 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 9 2 2 2 5 5 8 2 2 2 6 6 7 3 3 3 6 6 15 4 4 4 5 5 17 4 4 4 8 8 19 1 1 3 2 2 2 21 21 22 2 2 2 24 24 25 3 3 12 11 11 13 12 12 12 29 29 30 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 9 10 9 10 10 5 8 11 8 11 11 6 7 14 7 14 14 6 15 16 15 16 16 5 17 18 17 18 18 8 19 20 19 20 20 3 7 7 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 13 28 28 29 30 31 30 31 31 93.9627 112.5528 113.9388 114.6086 113.9147 107.6176 101.1849 100.5304 117.0656 102.1053 113.4132 119.8003 102.9557 102.5278 114.7083 106.5914 114.4912 114.2254 104.8792 110.8674 108.8371 113.1495 112.173 106.9206 102.7175 111.5398 111.4868 111.5885 112.3341 107.2442 102.415 114.0024 113.2916 110.6101 109.4684 107.0014 128.2924 125.1533 106.5186 110.4414 113.5858 109.8466 107.877 107.9155 106.9626 110.382 113.7895 109.8225 107.6518 107.3813 107.5726 127.6594 114.0743 118.2663 124.1584 118.9388 116.8841 110.9417 111.8222 111.119 108.1177 106.5107 108.1172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 11 11 11 2 2 5 5 11 11 2 2 5 5 8 8 2 2 2 7 7 7 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 4 4 19 19 20 20 3 3 27 27 11 11 11 28 28 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 5 8 11 5 8 11 5 8 11 6 7 14 6 7 14 6 7 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 15 16 6 15 16 6 15 16 1 7 1 7 1 7 12 27 12 27 12 27 5 17 18 5 17 18 5 17 18 8 19 20 8 19 20 8 19 20 4 17 18 4 17 18 4 17 18 1 3 1 3 1 3 13 28 13 28 29 30 31 29 30 52.2248 -52.5006 175.9977 170.959 66.2336 -65.2681 -66.1571 -170.8825 57.6158 -55.7482 54.8168 179.2148 -172.7866 -62.2217 62.1763 62.6535 173.2185 -62.3836 -173.2295 -51.8843 67.8533 -67.4154 53.9298 173.6674 60.4103 -178.2446 -58.507 -70.454 50.6979 171.3375 -176.6891 -55.5372 65.1024 55.0853 176.2372 -63.1232 -31.6922 -154.1453 88.5222 71.7781 -50.675 -168.0075 -157.9242 79.6227 -37.7099 -149.0891 33.0165 106.9267 -70.9677 -19.3127 162.7929 115.3865 -64.5914 -127.3146 52.7075 -6.5614 173.4607 37.5729 -82.0698 158.0702 -69.9324 170.4249 50.5649 162.7514 43.1086 -76.7513 -36.1208 -155.6308 81.6745 71.6885 -47.8215 -170.5162 -160.8378 79.6522 -43.0425 -3.0045 116.6044 -122.9163 117.9554 -122.4357 -1.9565 -120.9764 -1.3675 119.1118 -176.6065 1.3723 -54.7506 123.2282 62.9127 -119.1085 -179.4402 2.1858 0.5369 -177.8371 -119.6644 1.1264 122.04 58.7402 179.531 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,9,10,12,6,11,5,7,4,8,2,3,1/E:(2,3)/CRV:4.3,6.3,10.3,13.1/rA:31O1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s11;s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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0.000000 3.635696 1.575670 2.320059 0.000000 3.366578 2.462274 1.589276 2.440922 0.000000 4.037724 2.451259 2.502574 1.557426 1.567660 0.000000 2.489340 2.439250 2.478480 1.551368 2.913790 2.492419 0.000000 1.254096 2.418064 1.546586 2.414378 2.438983 2.917872 1.546289 0.000000 3.864516 1.547591 2.616006 2.628428 3.888634 3.888692 2.970419 2.953367 0.000000 5.006256 1.545276 2.635000 2.616232 3.010044 2.972919 3.870678 3.851425 2.496101 0.000000 3.110825 2.645304 1.503354 3.765056 2.585470 3.844030 3.881458 2.638754 3.240391 3.197077 0.000000 3.063213 3.723461 2.570241 4.805066 3.739385 5.020961 4.561190 3.117037 3.891658 4.426648 1.359593 0.000000 4.475548 5.004623 3.967152 6.219332 4.988628 6.356919 6.067411 4.627942 5.065268 5.415490 2.538332 1.512002 0.000000 4.584379 2.269813 3.368547 1.102936 3.441802 2.250829 2.242186 3.408851 2.975923 2.963002 4.753639 5.794617 7.180416 0.000000 3.164073 3.418278 2.234814 3.206386 1.103943 2.244317 3.237212 2.587519 4.721601 4.104531 3.018341 3.900658 5.118526 4.221980 0.000000 4.283859 2.924682 2.209122 3.220534 1.104799 2.232807 3.948873 3.409957 4.374396 2.915266 2.680085 3.925129 4.927744 4.104726 1.774602 0.000000 5.088187 2.888094 3.240175 2.215110 2.224799 1.103934 3.473212 3.934802 4.352502 2.829398 4.406586 5.693172 6.914890 2.532421 2.999899 2.390922 0.000000 4.227775 3.420925 3.293476 2.214897 2.234624 1.104535 2.666369 3.286855 4.743290 4.066811 4.657530 5.718493 7.093731 2.728290 2.421644 2.981361 1.778088 0.000000 2.821086 3.420817 3.254220 2.241125 3.258306 2.684108 1.105067 2.194349 4.072013 4.744840 4.656791 5.299653 6.807517 2.772255 3.289639 4.341897 3.693473 2.382676 0.000000 2.848913 2.893758 3.214123 2.232507 3.941387 3.488132 1.105187 2.179812 2.842967 4.355040 4.467032 4.968002 6.441474 2.551053 4.299069 4.933105 4.371396 3.674609 1.776744 0.000000 4.826896 2.194449 3.574313 2.948804 4.642680 4.323272 3.508604 3.870696 1.106535 2.739430 4.275027 4.975637 6.085133 2.877000 5.547018 5.085458 4.612239 5.154152 4.550923 3.213899 0.000000 3.272069 2.231799 2.850961 2.892659 4.214093 4.239781 2.633060 2.601484 1.103948 3.494041 3.526735 3.889441 5.147516 3.290419 4.851746 4.894799 4.910237 4.912568 3.694472 2.212872 1.786923 0.000000 4.257240 2.186103 2.920739 3.570214 4.321648 4.627411 3.900930 3.515382 1.105559 2.713939 2.998334 3.471233 4.396488 3.998889 5.144698 4.615489 5.025212 5.559617 5.001760 3.818434 1.788662 1.775699 0.000000 5.328565 2.190912 2.973572 3.567807 3.608970 3.927460 4.624297 4.311762 2.693258 1.105549 2.997643 4.092037 4.828226 3.981060 4.641170 3.342931 3.827137 5.029713 5.570482 5.029569 3.025478 3.726606 2.439437 0.000000 5.339663 2.231494 2.871390 2.891271 2.654442 2.642088 4.229534 4.186939 3.494282 1.103005 3.432391 4.769317 5.712714 3.296022 3.727643 2.266646 2.218877 3.708550 4.923953 4.920253 3.785139 4.403615 3.730895 1.782805 0.000000 5.780122 2.184810 3.580742 2.906327 3.906361 3.476678 4.280348 4.585879 2.752978 1.106969 4.249368 5.420276 6.401772 2.826858 5.003931 3.871216 3.156928 4.492856 5.137030 4.598443 2.531119 3.785503 3.092912 1.782917 1.783051 0.000000 4.177468 2.999034 2.198259 4.219923 2.836293 4.093643 4.666519 3.593741 3.732486 2.985991 1.103824 2.118571 2.745523 5.128339 3.399064 2.481943 4.396910 5.004087 5.436199 5.308918 4.636064 4.270058 3.360616 2.575316 3.032822 4.065210 0.000000 2.343668 3.986564 2.818764 4.845776 4.058017 5.210720 4.254083 2.773164 3.978135 4.993253 2.120519 1.097378 2.234045 5.828516 4.067855 4.499290 6.035950 5.766111 4.918091 4.530479 5.072467 3.666663 3.721103 4.808912 5.412939 5.917714 3.091534 0.000000 4.732055 5.835993 4.606880 6.906619 5.448461 6.905171 6.615825 5.099941 5.995278 6.321432 3.259581 2.170492 1.107897 7.924512 5.360591 5.401741 7.517790 7.527501 7.228399 7.040955 7.051308 5.976805 5.412641 5.809282 6.513629 7.348818 3.507234 2.599569 0.000000 5.217554 5.101400 4.191167 6.406578 5.036399 6.415304 6.510951 5.156124 5.302700 5.190910 2.688209 2.179621 1.105430 7.332094 5.278688 4.736975 6.809479 7.234797 7.279755 6.967580 6.250651 5.601218 4.567119 4.480023 5.380685 6.177494 2.427747 3.142002 1.791955 0.000000 4.938197 5.441772 4.614662 6.735017 5.826414 7.084682 6.524737 5.146714 5.184684 5.880307 3.274371 2.172824 1.108032 7.623614 6.029740 5.831873 7.654930 7.852568 7.338206 6.726853 6.140411 5.193957 4.385060 5.205275 6.339864 6.768352 3.535148 2.607095 1.775646 1.792059 0.000000 1.1519744 0.6603535 0.5789934 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= 164 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6325 LenP2D= 21914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.26D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.193359685478 -542.316478826673 -0.123119141196 -542.472647453986 -0.156168627313 -541.996127015485 0.476520438501 -542.472186071472 -0.476059055986 -542.526334460628 -0.054148389157 -542.526483137209 -0.000148676580 -542.526532532133 -0.000049394924 -542.526534318264 -0.000001786131 -542.526555812586 -0.000021494322 -542.526556126332 -0.000000313746 -542.526556010203 0.000000116129 -542.526556223618 -0.000000213415 -542.526556227295 -0.000000003677 -542.526556227708 -0.000000000413 -542.526556227755 -0.000000000048 -542.526556227748 0.000000000007 -542.526556228 17 5.402693274307e+02 -2.977150790447e+03 1.036516169726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.00955150e-01 8.77572958e-01 -1.74479060e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047585056 -0.061617680 0.009071441 -0.005799879 -0.007259591 -0.006617607 -0.002523488 0.000443505 0.006307696 0.003583900 -0.001025907 -0.000638725 -0.001015359 -0.000413534 -0.005277927 -0.008721768 0.001891432 -0.002844800 -0.011585532 0.002562364 -0.001228075 -0.041501223 0.055201590 -0.008873946 0.002444136 -0.002041584 0.004358313 0.002662877 0.002294266 -0.004737077 -0.015677612 0.001414802 -0.000607906 0.018607542 -0.008961277 0.000986801 0.009001827 0.002935392 0.001687009 -0.005017031 0.001684769 0.001653282 0.002161492 -0.002089476 -0.000578064 0.001771041 0.002334516 0.000770975 -0.000752849 0.002575067 -0.000440577 -0.001970314 -0.003069643 -0.000732049 0.000632275 -0.001859156 -0.002779333 0.002074717 -0.000459301 0.003002158 -0.005939583 0.003647993 0.002379957 0.000614628 -0.006035195 0.001284142 0.004152950 0.003313637 0.001310096 0.004131599 0.002829679 0.003834440 -0.000278283 0.001343817 -0.005581124 -0.005696031 0.001706866 0.003333382 0.005462066 0.006472358 0.000416525 -0.004421046 0.001648247 -0.000271894 0.004507272 -0.002278821 -0.003143560 -0.001766033 0.005659561 0.000260826 0.003272652 -0.002848693 0.003695622 0.061617680 0.011735692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.534141118461 -542.535370818949 -0.001229700487 -542.535371629407 -0.000000810458 -542.535374522082 -0.000002892675 -542.535376334999 -0.000001812917 -542.535250646577 0.000125688422 -542.535250850522 -0.000000203946 -542.535250757593 0.000000092930 -542.535250894375 -0.000000136782 -542.535250897191 -0.000000002816 -542.535250897502 -0.000000000311 -542.535250897574 -0.000000000073 -542.535250897578 -0.000000000004 -542.535250898 13 5.396327996002e+02 -2.959590908809e+03 1.028112542318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752894 -9.983206 -9.920439 -9.917701 -9.908700 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73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 1.13253 0.85914 0.97667 0.86136 1.24251 1.16004 0.96916 0.35886 0.28555 0.34747 1.17445 0.81397 0.72157 0.51172 0.82656 0.85784 0.85672 0.03231 -0.05645 -0.06409 1.17435 0.81379 0.71967 0.58563 0.88905 0.85850 0.84017 0.01375 -0.08035 -0.01291 1.17437 0.81405 0.72272 0.59913 0.89968 0.84543 0.85524 0.20362 0.03627 0.04791 1.17433 0.81414 0.72098 0.65513 0.85637 0.92855 0.85351 0.11811 0.31531 0.12922 1.17431 0.81420 0.72245 0.63061 0.85702 0.92682 0.86679 0.12297 0.24988 0.11090 1.17427 0.81411 0.72386 0.64760 0.86370 0.88767 0.92739 0.13190 0.12211 0.27623 1.17473 0.81365 0.79179 0.37508 0.89652 0.88748 0.63660 0.10255 0.08354 0.19231 1.17423 0.81424 0.72158 0.72225 0.92355 0.92385 0.86506 0.22685 0.24073 0.14411 1.17423 0.81424 0.72178 0.72633 0.92091 0.86789 0.92406 0.24151 0.14815 0.24573 1.17440 0.81398 0.75179 0.48355 0.89553 0.90142 0.80632 0.05481 0.17565 0.24115 1.17446 0.81409 0.75490 0.52064 0.88750 0.92678 0.76033 0.00751 0.11992 0.21819 1.17423 0.81434 0.72552 0.71689 0.88606 0.91550 0.91836 0.16264 0.21653 0.22019 0.51802 0.23301 0.51472 0.23469 0.51461 0.23500 0.51686 0.24709 0.51546 0.27057 0.50848 0.25085 0.50837 0.22941 0.51025 0.27911 0.51397 0.25477 0.50864 0.26250 0.51089 0.26151 0.51459 0.25327 0.50959 0.27322 0.51616 0.25927 0.51164 0.22071 0.50672 0.26717 0.51090 0.27203 0.50712 0.27176 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.193283 0.325401 0.198354 -0.198427 -0.565648 -0.475947 -0.568813 0.045744 -0.756454 -0.784834 -0.298591 -0.184317 -0.750257 0.248964 0.250587 0.250390 0.236052 0.213974 0.240661 0.262225 0.210643 0.231262 0.228855 0.227595 0.232142 0.217184 0.224571 0.267652 0.226110 0.217079 0.221125 0.00000 -7.06082612e-01 1.03895467e+00 -5.36562459e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7947 2.6408 -0.1364 3.1958 -75.2864 -85.9527 -78.2526 3.6206 1.0329 -0.6556 4.5442 -6.1222 1.5780 3.6206 1.0329 -0.6556 5.0756 6.9735 13.1092 -10.4461 -6.8156 10.2930 -4.9624 -8.1917 3.0555 -2.5423 -1707.0927 -881.8886 -625.8205 0.1197 -82.0613 38.2371 -25.0368 -85.5686 -21.1257 -418.0657 -393.7363 -227.2225 -5.5095 -28.9391 4.9648 0 -542.5352509 3.102E-9 1.199E-4 3.3785071,-4.5516862,1.1731791,2.6918572,0.767933,-0.4874358 C01 [X(C12H18O1)] -0.7060826 1.0389547 -0.0536562 @ 0.000146346 -0.000301212 0.000087319 -0.000112046 -0.000172749 -0.000189603 0.000305606 0.000065450 -0.000052832 0.000105272 0.000024553 0.000172662 0.000239644 -0.000077606 0.000167577 -0.000225918 0.000117200 -0.000046154 0.000000394 -0.000207927 -0.000049554 -0.000367769 0.000491108 -0.000205531 -0.000008367 0.000009988 0.000233575 0.000005825 0.000209411 -0.000087164 -0.000208991 0.000049341 -0.000030079 0.000003765 -0.000088780 0.000010431 0.000033176 0.000115124 -0.000023868 0.000061780 0.000007995 -0.000038026 -0.000047382 0.000067983 0.000024597 -0.000058002 0.000022391 -0.000004539 0.000098147 -0.000023432 0.000027075 0.000087585 0.000030895 0.000050618 0.000076800 0.000046600 0.000049871 0.000016830 0.000035430 -0.000056568 0.000084022 -0.000044058 -0.000086150 0.000010381 0.000117372 -0.000043253 -0.000091018 -0.000040531 -0.000032885 -0.000054674 -0.000075795 -0.000007300 -0.000001219 -0.000097683 0.000065489 0.000092957 -0.000060465 -0.000028417 0.000042381 -0.000118514 0.000075169 -0.000049086 0.000030714 0.000000723 -0.000074771 0.000027597 0.000060269 -0.000051813 -0.000128707 0.000033938 -0.000059852 -0.000031694 -0.000077391 160.12779999999998 AuxInfo=1/0/N:13,9,10,12,6,11,5,7,4,8,2,3,1/E:(2,3)/CRV:4.3,6.3,10.3,13.1/rA:31O1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s11;s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291097 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,9,10,12,6,11,5,7,4,8,2,3,1/E:(2,3)/CRV:4.3,6.3,10.3,13.1/rA:31O1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s11;s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24931.inp" -scrdir="/scratch/" chk=000291097-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 000291097 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000559 0.000159 0.108379 0.030690 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.735980e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.3103287479 166 384 166 49 49 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,9,10,12,6,11,5,7,4,8,2,3,1/E:(2,3)/CRV:4.3,6.3,10.3,13.1/rA:31O1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s11;s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.595841 0.000000 2.523587 1.597508 0.000000 3.635696 1.575670 2.320059 0.000000 3.366577 2.462274 1.589276 2.440921 0.000000 4.037725 2.451259 2.502574 1.557425 1.567660 0.000000 2.489341 2.439250 2.478480 1.551368 2.913790 2.492419 0.000000 1.254096 2.418064 1.546586 2.414377 2.438982 2.917872 1.546290 0.000000 3.864516 1.547592 2.616006 2.628429 3.888634 3.888693 2.970420 2.953368 0.000000 5.006255 1.545276 2.635000 2.616232 3.010043 2.972918 3.870677 3.851425 2.496101 0.000000 3.110824 2.645304 1.503354 3.765055 2.585469 3.844030 3.881458 2.638754 3.240391 3.197077 0.000000 3.063213 3.723461 2.570240 4.805066 3.739385 5.020961 4.561191 3.117038 3.891658 4.426648 1.359593 0.000000 4.475548 5.004623 3.967152 6.219332 4.988627 6.356919 6.067411 4.627942 5.065268 5.415490 2.538333 1.512002 0.000000 4.584379 2.269813 3.368547 1.102936 3.441802 2.250829 2.242186 3.408851 2.975924 2.963001 4.753638 5.794617 7.180416 0.000000 3.164072 3.418278 2.234814 3.206386 1.103943 2.244318 3.237212 2.587519 4.721602 4.104531 3.018341 3.900657 5.118526 4.221980 0.000000 4.283859 2.924682 2.209122 3.220533 1.104799 2.232807 3.948873 3.409957 4.374397 2.915265 2.680084 3.925128 4.927743 4.104726 1.774602 0.000000 5.088186 2.888094 3.240175 2.215110 2.224799 1.103933 3.473212 3.934802 4.352503 2.829397 4.406585 5.693172 6.914890 2.532421 2.999899 2.390922 0.000000 4.227775 3.420924 3.293476 2.214897 2.234624 1.104535 2.666369 3.286854 4.743291 4.066811 4.657529 5.718492 7.093730 2.728290 2.421644 2.981361 1.778088 0.000000 2.821086 3.420816 3.254220 2.241124 3.258306 2.684108 1.105067 2.194348 4.072013 4.744839 4.656790 5.299653 6.807517 2.772255 3.289639 4.341897 3.693472 2.382676 0.000000 2.848914 2.893758 3.214124 2.232507 3.941387 3.488132 1.105187 2.179813 2.842967 4.355040 4.467032 4.968002 6.441474 2.551053 4.299070 4.933105 4.371396 3.674610 1.776744 0.000000 4.826896 2.194450 3.574314 2.948805 4.642680 4.323272 3.508605 3.870696 1.106534 2.739430 4.275027 4.975637 6.085133 2.877001 5.547018 5.085458 4.612240 5.154152 4.550923 3.213899 0.000000 3.272070 2.231799 2.850961 2.892659 4.214093 4.239781 2.633061 2.601485 1.103949 3.494041 3.526735 3.889441 5.147516 3.290419 4.851747 4.894800 4.910238 4.912568 3.694472 2.212873 1.786923 0.000000 4.257240 2.186104 2.920739 3.570214 4.321648 4.627411 3.900930 3.515382 1.105558 2.713940 2.998335 3.471233 4.396488 3.998889 5.144699 4.615490 5.025213 5.559618 5.001760 3.818434 1.788661 1.775699 0.000000 5.328565 2.190912 2.973572 3.567807 3.608969 3.927459 4.624296 4.311762 2.693257 1.105549 2.997643 4.092036 4.828227 3.981060 4.641170 3.342931 3.827137 5.029712 5.570482 5.029570 3.025478 3.726606 2.439438 0.000000 5.339662 2.231494 2.871389 2.891271 2.654441 2.642087 4.229533 4.186938 3.494281 1.103004 3.432390 4.769316 5.712714 3.296022 3.727643 2.266646 2.218878 3.708550 4.923952 4.920252 3.785139 4.403614 3.730895 1.782805 0.000000 5.780122 2.184810 3.580742 2.906327 3.906361 3.476677 4.280347 4.585879 2.752978 1.106969 4.249367 5.420276 6.401772 2.826858 5.003932 3.871216 3.156929 4.492856 5.137030 4.598443 2.531119 3.785502 3.092912 1.782917 1.783051 0.000000 4.177467 2.999034 2.198259 4.219923 2.836293 4.093643 4.666520 3.593741 3.732486 2.985992 1.103824 2.118570 2.745523 5.128339 3.399064 2.481943 4.396910 5.004087 5.436198 5.308918 4.636064 4.270058 3.360616 2.575316 3.032822 4.065210 0.000000 2.343667 3.986564 2.818763 4.845776 4.058017 5.210720 4.254083 2.773164 3.978135 4.993253 2.120520 1.097378 2.234045 5.828516 4.067855 4.499289 6.035950 5.766111 4.918090 4.530479 5.072467 3.666663 3.721103 4.808912 5.412938 5.917714 3.091533 0.000000 4.732055 5.835994 4.606880 6.906619 5.448461 6.905171 6.615826 5.099942 5.995278 6.321432 3.259582 2.170493 1.107897 7.924513 5.360591 5.401741 7.517790 7.527501 7.228399 7.040956 7.051308 5.976805 5.412641 5.809282 6.513629 7.348818 3.507234 2.599569 0.000000 5.217554 5.101400 4.191167 6.406578 5.036399 6.415303 6.510952 5.156124 5.302700 5.190910 2.688209 2.179621 1.105431 7.332094 5.278688 4.736975 6.809479 7.234796 7.279754 6.967580 6.250651 5.601218 4.567119 4.480022 5.380684 6.177494 2.427747 3.142002 1.791956 0.000000 4.938196 5.441772 4.614661 6.735017 5.826413 7.084682 6.524737 5.146714 5.184684 5.880307 3.274371 2.172823 1.108032 7.623614 6.029739 5.831872 7.654929 7.852567 7.338206 6.726853 6.140410 5.193957 4.385060 5.205275 6.339863 6.768352 3.535147 2.607095 1.775646 1.792060 0.000000 C12H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,9,10,12,6,11,5,7,4,8,2,3,1/E:(2,3)/CRV:4.3,6.3,10.3,13.1/rA:31O1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s11;s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1519745 0.6603535 0.5789934 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= 6555 NPrTT= 32712 LenC2= 6325 LenP2D= 21914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.26D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.215904609821 -542.330960332242 -0.115055722421 -542.446246846825 -0.115286514583 -541.588618130108 0.857628716716 -542.432675924178 -0.844057794069 -542.534968820051 -0.102292895873 -542.534989912665 -0.000021092614 -542.535098157492 -0.000108244827 -542.535101487003 -0.000003329511 -542.535189911731 -0.000088424728 -542.535190020526 -0.000000108796 -542.535190122611 -0.000000102085 -542.535190326246 -0.000000203634 -542.535190343645 -0.000000017400 -542.535190344683 -0.000000001037 -542.535190344753 -0.000000000071 -542.535190344755 -0.000000000002 -542.535190345 17 5.396330906963e+02 -2.959591182420e+03 1.028112572631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 1.83D+02 8.44D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 4.04D+01 1.14D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 6.69D-02 2.63D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 2.15D-05 7.49D-04. 43 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 1.41D-09 3.12D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 7.50D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.477 -4.532 117.903 -4.176 3.261 108.173 244.577 -27.368 208.211 -14.299 14.954 179.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1590.100S 2018-04-11T16:53:25.000+02:00 -18.75289 -9.98319 -9.92043 -9.91770 -9.90869 -9.90358 -9.90077 -9.89844 -9.89104 -9.89041 -9.88675 -9.88384 -9.88343 -0.94852 -0.80583 -0.71256 -0.69318 -0.67529 -0.65771 -0.61225 -0.59934 -0.57557 -0.52537 -0.50386 -0.48100 -0.44851 -0.43503 -0.42938 -0.40976 -0.38726 -0.37502 -0.36517 -0.35887 -0.35671 -0.35537 -0.34721 -0.33852 -0.33399 -0.33038 -0.31572 -0.30840 -0.30384 -0.29827 -0.28876 -0.28811 -0.27256 -0.26514 -0.20370 -0.18940 -0.05986 -0.01122 0.06941 0.08317 0.09145 0.09607 0.10324 0.10675 0.11904 0.12423 0.12643 0.13185 0.13735 0.14357 0.15337 0.15813 0.16093 0.16462 0.16704 0.17450 0.17928 0.18219 0.19777 0.20261 0.20775 0.21449 0.22815 0.23776 0.23990 0.24794 0.25065 0.26820 0.27302 0.27821 0.28036 0.29128 0.29630 0.30258 0.30843 0.33403 0.33993 0.35190 0.36421 0.37009 0.38039 0.39241 0.39852 0.40998 0.42093 0.43109 0.44134 0.45456 0.46258 0.46475 0.46644 0.48940 0.49265 0.50981 0.52102 0.54260 0.55639 0.57414 0.59369 0.60108 0.60960 0.63788 0.65935 0.67845 0.72625 0.75326 0.80255 0.85002 0.86371 0.87705 0.89763 0.91309 0.93128 0.95421 0.97697 0.98658 1.02209 1.02577 1.04880 1.06569 1.07795 1.08720 1.10128 1.13007 1.14495 1.15383 1.16663 1.18059 1.20782 1.22560 1.23091 1.24811 1.26584 1.29968 1.32082 1.37448 1.40923 1.45906 1.48737 1.72582 22.40541 22.50679 22.55884 22.60838 22.61716 22.63110 22.65495 22.66938 22.67775 22.68675 22.71500 22.76053 41.56208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.193271 0.325469 0.198533 -0.198411 -0.565745 -0.475884 -0.568653 0.045654 -0.756455 -0.784863 -0.298728 -0.184258 -0.750267 0.248945 0.250615 0.250376 0.236035 0.213955 0.240596 0.262176 0.210636 0.231255 0.228841 0.227591 0.232116 0.217178 0.224602 0.267633 0.226117 0.217087 0.221127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.193271 0.325469 0.198533 0.050534 -0.064754 -0.025894 -0.065881 0.045654 -0.085724 -0.107978 -0.074126 0.083375 -0.085937 0.00000 7.31539366e-01 -1.01262959e+00 -1.41216074e-01 1.50476690e+02 -4.53233768e+00 1.17903410e+02 -4.17618153e+00 3.26109209e+00 1.08172785e+02 -16.5017 -10.5749 -0.0006 0.0006 0.0007 14.7887 42.3205 91.7429 120.9726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7638 91.7321 120.9431 141.1125 147.9112 196.0596 206.9971 215.0518 258.5369 274.6068 290.2548 313.2151 347.4719 390.9470 401.2894 420.1406 467.0211 511.2226 542.2267 565.5082 610.8184 686.4417 697.3091 760.4484 797.9722 846.0686 871.8807 884.8152 926.7818 927.7722 943.0936 946.0321 957.2189 973.9189 991.1866 997.3755 1028.8507 1034.7558 1047.6014 1053.2812 1092.3669 1113.4924 1131.6201 1160.7038 1179.2619 1201.2065 1214.3951 1231.7024 1240.7523 1268.2713 1289.6366 1298.7513 1298.7957 1302.3343 1325.4255 1382.6739 1392.9619 1400.8193 1437.6011 1459.1853 1460.1231 1467.8025 1472.4280 1475.6936 1484.3710 1490.0307 1501.4108 1654.4709 1683.7439 2960.8348 2976.5287 2979.9372 3004.2619 3011.2031 3016.4735 3036.2453 3041.9026 3054.7405 3058.1894 3061.4711 3066.0346 3066.9539 3067.7935 3078.3529 3080.2258 3086.8119 3132.4218 2.3755 3.0776 1.9999 2.8220 1.2390 1.2551 1.4214 1.7312 2.8035 1.9613 2.5061 3.7753 3.7064 2.4257 2.4848 2.6563 3.0873 3.0608 4.1166 3.2183 3.2338 3.4026 3.2256 1.8169 1.4596 2.6193 2.0748 2.4766 2.2457 1.9205 1.4504 2.0858 1.9295 2.0715 1.1054 1.7674 2.0525 1.9955 1.5535 2.1271 1.3138 1.8241 2.1312 1.6785 1.9381 1.7730 1.5750 1.8438 1.7964 1.9886 1.5322 1.5083 1.4917 1.8544 1.6120 1.2101 1.2368 1.1938 1.0812 1.0554 1.0482 1.0586 1.0598 1.0620 1.0678 1.0685 1.0662 11.3986 6.3681 1.0360 1.0366 1.0371 1.0591 1.0610 1.0628 1.0968 1.0888 1.0985 1.0955 1.0983 1.1013 1.0989 1.0981 1.1027 1.0988 1.0977 1.0909 0.0024 0.0153 0.0172 0.0331 0.0160 0.0284 0.0359 0.0472 0.1104 0.0871 0.1244 0.2182 0.2637 0.2184 0.2357 0.2763 0.3967 0.4713 0.7131 0.6064 0.7109 0.9446 0.9241 0.6190 0.5476 1.1047 0.9293 1.1424 1.1365 0.9740 0.7600 1.0999 1.0417 1.1577 0.6398 1.0359 1.2801 1.2589 1.0045 1.3903 0.9237 1.3325 1.6080 1.3323 1.5880 1.5073 1.3685 1.6481 1.6294 1.8847 1.5014 1.4989 1.4826 1.8531 1.6685 1.3630 1.4139 1.3802 1.3165 1.3240 1.3167 1.3437 1.3538 1.3625 1.3862 1.3977 1.4161 18.3832 10.6369 5.3509 5.4110 5.4260 5.6322 5.6683 5.6977 5.9571 5.9357 6.0394 6.0365 6.0652 6.0999 6.0900 6.0890 6.1569 6.1426 6.1626 6.3065 1.0557 2.2816 0.8722 1.3558 0.3240 1.6907 0.4269 0.2671 0.7216 0.7409 1.4827 2.9667 0.7837 0.2812 0.6667 1.5674 1.2989 5.8835 2.5265 1.1702 3.6065 2.2952 1.3619 5.6869 3.9695 3.4412 0.0709 0.0492 4.3890 18.0187 0.6294 7.5324 13.0789 13.4513 44.8924 5.1639 25.8061 8.8908 0.4213 8.2743 0.8192 1.5071 0.5976 4.6177 8.1131 6.8128 7.3731 2.2482 1.1903 6.1380 10.9393 2.5710 2.0450 9.3092 5.8626 17.2669 9.8352 23.6681 21.4427 4.1522 12.7984 15.1853 18.7932 1.4357 3.9262 14.3600 5.5204 162.0542 2.7450 45.4609 21.5909 37.6717 25.4415 11.5811 44.5713 24.7560 24.1390 15.3617 17.2508 11.2721 5.8958 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