Gaussian 09 GINC-KIMIK2070 CBGUSER 000276935 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:10,6,7,4,5,9,8,3,2,1/E:(2,3)(4,5)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s1s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21599.inp" -scrdir="/scratch/" chk=000276935.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 000276935 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 9 27 3 8 20 4 5 11 6 12 13 7 14 15 7 16 17 18 19 9 10 21 22 23 24 25 26 1.4347 0.9763 1.4958 1.4911 1.025 1.5476 1.5488 1.1188 1.5381 1.1061 1.0997 1.5384 1.0994 1.1064 1.5429 1.1023 1.1035 1.1028 1.1029 1.5497 1.5329 1.1215 1.1044 1.1044 1.0937 1.0947 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 8 2 2 2 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 2 2 2 9 9 10 1 1 1 8 8 22 8 8 8 24 24 25 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 8 20 20 4 5 11 5 11 11 6 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 9 10 21 10 21 21 8 22 23 22 23 23 24 25 26 25 26 26 110.4833 113.7722 110.4844 110.3183 111.064 110.1921 111.79 105.1399 109.1411 109.288 105.4143 110.6514 111.9138 110.1019 112.003 106.8135 106.095 111.6179 109.9801 111.9595 110.6859 106.556 107.0958 110.995 110.7048 111.2167 110.5394 106.3401 107.4155 110.9763 110.6701 110.631 110.924 106.2678 106.331 114.2413 108.4666 110.535 108.2664 108.8215 110.0993 109.6342 102.8937 111.5793 112.6941 109.5841 111.9778 112.3829 110.0998 107.7937 107.7402 106.5903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 8 8 8 20 20 20 3 3 3 20 20 20 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 21 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 22 23 4 5 11 4 5 11 9 10 21 9 10 21 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 65.6807 -57.4373 -173.973 160.3463 -83.5592 38.1799 35.6247 151.7192 -86.5417 159.905 -77.8994 43.661 -75.2844 46.9112 168.4717 149.1632 30.1564 -88.8438 29.9939 -89.0129 151.9868 -87.1437 153.8495 34.8492 -146.6865 91.1052 -26.9436 -26.9361 -149.1444 92.8068 90.1014 -32.1069 -150.1557 -21.703 -143.2757 98.8717 97.6691 -23.9036 -141.7562 -143.6384 94.7889 -23.0637 13.6176 -107.4297 134.8412 135.6083 14.561 -103.1681 -105.6632 133.2895 15.5604 5.0333 126.2976 -116.0307 126.4664 -112.2693 5.4023 -115.6465 5.6178 123.2894 -169.3706 -47.3986 76.388 66.114 -171.9141 -48.1275 -52.9923 68.9797 -167.2337 68.8393 -52.6668 -171.3209 -171.2949 67.199 -51.4552 -52.5254 -174.0315 67.3143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 4268 LenP2D= 14810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.64D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00130 0.00281 0.00325 0.00382 0.00448 0.01204 0.01489 0.01858 0.02035 0.03852 0.03967 0.04070 0.04361 0.04762 0.04849 0.04866 0.04898 0.04986 0.05192 0.05452 0.05612 0.05613 0.05656 0.05871 0.05961 0.06140 0.06797 0.07115 0.07155 0.07315 0.08784 0.09394 0.11199 0.11771 0.12098 0.13051 0.14279 0.14951 0.15676 0.16032 0.16366 0.16763 0.18897 0.19803 0.20414 0.22469 0.22830 0.25685 0.26293 0.27111 0.27627 0.28438 0.28969 0.29547 0.30470 0.31581 0.32159 0.32806 0.33021 0.33187 0.33230 0.33278 0.33341 0.33414 0.33458 0.33675 0.33732 0.33887 0.34208 0.34402 0.34465 0.42269 0.44297 0.51617 RFO step: Lambda=-1.20762651D-09. 1 2 3 0.00125678 0.00000151 0.00000000 0.00001006 0.00000999 0.00000999 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 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 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 2.78486 1.87177 2.79806 2.80881 1.94828 2.93292 2.92941 2.11614 2.95243 2.09239 2.08954 2.92925 2.08877 2.09251 2.96083 2.08763 2.08804 2.09126 2.08692 2.92551 2.92716 2.09693 2.09476 2.08860 2.08887 2.09326 2.08796 1.89504 2.04598 1.93907 1.93086 1.94097 1.98552 1.96061 1.79178 1.89181 1.88363 1.84554 1.87834 1.96154 1.93210 1.96447 1.88064 1.80479 1.98361 1.88378 1.96299 1.94064 1.88669 1.84724 1.92937 1.94786 1.94059 1.93596 1.86427 1.83395 1.91832 1.95852 1.92209 1.96301 1.86857 1.88006 1.99937 1.86087 1.94372 1.87629 1.89812 1.97138 1.94952 1.81743 1.89969 1.92711 1.89653 1.94364 1.92381 1.93202 1.88824 1.89677 1.87751 1.17962 -0.96880 -3.01234 3.00868 -1.26172 0.88477 0.76499 2.77778 -1.35892 2.78962 -1.32051 0.77999 -1.24597 0.92709 3.02758 2.71551 0.64989 -1.41796 0.58591 -1.47970 2.73563 -1.40417 2.81340 0.74555 -2.83133 1.31851 -0.77383 -0.73225 -2.86560 1.32525 1.26380 -0.86955 -2.96189 -0.21816 -2.32127 1.88968 1.81129 -0.29182 -2.36406 -2.36602 1.81405 -0.25818 0.59988 -1.46773 2.73829 2.74695 0.67934 -1.39782 -1.41750 2.79807 0.72091 -0.23495 1.83012 -2.37046 1.86084 -2.35728 -0.27467 -2.35050 -0.28543 1.79718 -3.07743 -0.90160 1.17878 0.99958 -3.10777 -1.02739 -1.07802 1.09781 -3.10499 1.07289 -1.02301 -3.09808 -3.07134 1.11594 -0.95913 -1.00682 -3.10272 1.10539 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00145 -0.00153 -0.00141 -0.00031 -0.00025 -0.00037 -0.00027 -0.00021 -0.00033 -0.00024 -0.00017 -0.00030 0.00265 0.00298 0.00293 0.00274 0.00306 0.00302 0.00267 0.00300 0.00295 0.00192 0.00215 0.00203 0.00183 0.00206 0.00194 0.00192 0.00215 0.00203 -0.00281 -0.00312 -0.00300 -0.00309 -0.00340 -0.00328 -0.00315 -0.00346 -0.00334 0.00004 0.00004 0.00004 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00006 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00008 0.00004 -0.00002 0.00011 0.00004 -0.00009 0.00016 -0.00001 -0.00012 0.00000 0.00000 -0.00002 -0.00026 0.00001 0.00014 0.00006 0.00000 0.00006 -0.00005 -0.00014 0.00022 -0.00019 0.00015 0.00001 -0.00022 -0.00015 0.00023 -0.00002 0.00009 0.00007 0.00000 -0.00003 -0.00004 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00004 -0.00006 0.00002 0.00014 0.00004 -0.00008 -0.00005 -0.00009 -0.00017 -0.00014 -0.00018 -0.00148 -0.00155 -0.00144 -0.00155 -0.00162 -0.00152 -0.00152 -0.00159 -0.00149 -0.00027 -0.00017 -0.00034 -0.00027 -0.00017 -0.00034 -0.00021 -0.00011 -0.00028 0.00276 0.00309 0.00303 0.00283 0.00317 0.00310 0.00280 0.00313 0.00307 0.00198 0.00221 0.00208 0.00186 0.00208 0.00195 0.00197 0.00219 0.00206 -0.00291 -0.00323 -0.00310 -0.00321 -0.00353 -0.00340 -0.00323 -0.00355 -0.00342 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00002 -0.00002 -0.00002 2.78488 1.87177 2.79806 2.80881 1.94828 2.93303 2.92940 2.11613 2.95259 2.09238 2.08953 2.92911 2.08877 2.09252 2.96069 2.08765 2.08803 2.09128 2.08692 2.92552 2.92714 2.09693 2.09476 2.08859 2.08888 2.09326 2.08796 1.89504 2.04595 1.93905 1.93082 1.94090 1.98556 1.96060 1.79189 1.89185 1.88354 1.84569 1.87833 1.96142 1.93209 1.96446 1.88062 1.80452 1.98362 1.88392 1.96304 1.94064 1.88675 1.84718 1.92923 1.94809 1.94040 1.93611 1.86428 1.83372 1.91817 1.95875 1.92207 1.96310 1.86864 1.88007 1.99934 1.86083 1.94376 1.87632 1.89813 1.97138 1.94951 1.81742 1.89969 1.92712 1.89652 1.94364 1.92380 1.93202 1.88824 1.89678 1.87751 1.17963 -0.96880 -3.01233 3.00860 -1.26168 0.88470 0.76501 2.77792 -1.35888 2.78954 -1.32056 0.77990 -1.24614 0.92695 3.02740 2.71403 0.64835 -1.41940 0.58436 -1.48132 2.73411 -1.40569 2.81181 0.74407 -2.83160 1.31834 -0.77417 -0.73252 -2.86577 1.32491 1.26359 -0.86966 -2.96217 -0.21540 -2.31817 1.89271 1.81412 -0.28866 -2.36096 -2.36323 1.81718 -0.25512 0.60186 -1.46552 2.74037 2.74881 0.68142 -1.39587 -1.41553 2.80027 0.72297 -0.23786 1.82689 -2.37356 1.85762 -2.36081 -0.27807 -2.35373 -0.28898 1.79376 -3.07747 -0.90164 1.17874 0.99956 -3.10780 -1.02742 -1.07809 1.09774 -3.10506 1.07280 -1.02310 -3.09817 -3.07142 1.11586 -0.95921 -1.00684 -3.10274 1.10538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.006563 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.922855e-09 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 9 27 3 8 20 4 5 11 6 12 13 7 14 15 7 16 17 18 19 9 10 21 22 23 24 25 26 1.4737 0.9905 1.4807 1.4864 1.031 1.552 1.5502 1.1198 1.5624 1.1072 1.1057 1.5501 1.1053 1.1073 1.5668 1.1047 1.1049 1.1066 1.1043 1.5481 1.549 1.1096 1.1085 1.1052 1.1054 1.1077 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 8 2 2 2 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 2 2 2 9 9 10 1 1 1 8 8 22 8 8 8 24 24 25 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 8 20 20 4 5 11 5 11 11 6 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 9 10 21 10 21 21 8 22 23 22 23 23 24 25 26 25 26 26 108.5778 117.2263 111.1004 110.6304 111.2096 113.7621 112.3349 102.6614 108.3927 107.924 105.7415 107.621 112.388 110.7009 112.5557 107.7527 103.4067 113.6525 107.9327 112.4708 111.1907 108.0993 105.8389 110.5447 111.6042 111.1877 110.9226 106.8149 105.0773 109.9119 112.215 110.1277 112.4722 107.0614 107.7196 114.5553 106.62 111.3672 107.5037 108.7545 112.952 111.699 104.131 108.8444 110.4152 108.6629 111.3623 110.2262 110.6966 108.1882 108.6768 107.5736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 27 27 27 8 8 8 20 20 20 3 3 3 20 20 20 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 22 23 4 5 11 4 5 11 9 10 21 9 10 21 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 67.5875 -55.5081 -172.5945 172.3845 -72.2911 50.6935 43.8305 159.155 -77.8605 159.8334 -75.6596 44.6899 -71.3888 53.1183 173.4677 155.5872 37.2362 -81.2428 33.5703 -84.7808 156.7402 -80.4529 161.1961 42.7171 -162.223 75.5448 -44.3371 -41.9548 -164.187 75.9311 72.4104 -49.8217 -169.7036 -12.4995 -132.9989 108.2709 103.7792 -16.7203 -135.4505 -135.5631 103.9375 -14.7927 34.3706 -84.0947 156.8925 157.3887 38.9234 -80.0894 -81.2169 160.3178 41.305 -13.4617 104.858 -135.8173 106.6181 -135.0621 -15.7375 -134.6737 -16.3539 102.9707 -176.3238 -51.6578 67.5392 57.272 -178.062 -58.865 -61.766 62.9001 -177.903 61.4723 -58.6142 -177.5069 -175.9751 63.9384 -54.9543 -57.6863 -177.7728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:10,6,7,4,5,9,8,3,2,1/E:(2,3)(4,5)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s1s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.703206 0.000000 4.880931 1.495815 0.000000 6.191168 2.509328 1.547643 0.000000 5.251099 2.497148 1.548845 2.458910 0.000000 7.262324 3.731172 2.454851 1.538080 2.483577 0.000000 6.780191 3.719158 2.467127 2.478225 1.538395 1.542931 0.000000 2.447026 1.491066 2.501772 3.833879 3.233386 4.942718 4.672389 0.000000 1.434708 2.433967 3.782713 4.941223 4.317021 6.100087 5.786136 1.549668 0.000000 2.994720 2.539717 3.231492 4.407562 4.283112 5.603727 5.566484 1.532948 2.533376 0.000000 5.044082 2.175219 1.118788 2.186865 2.189834 2.925275 2.967140 2.650203 4.147953 2.882072 0.000000 6.221128 2.578505 2.196857 1.106115 2.956267 2.181426 3.047664 4.056450 4.859737 4.801058 3.076289 0.000000 6.610054 3.026604 2.207934 1.099718 3.398733 2.200567 3.378458 4.217054 5.383439 4.422353 2.406942 1.771041 0.000000 5.068220 3.028646 2.205056 3.385053 1.099398 3.341673 2.200061 3.270553 4.407261 4.220799 2.393666 3.996798 4.187473 0.000000 4.968908 2.533514 2.189544 2.983148 1.106394 3.127065 2.189353 3.289367 3.997960 4.610169 3.061826 3.089615 4.019265 1.768049 0.000000 8.006081 4.428597 3.353020 2.189926 3.282495 1.102338 2.197005 5.761529 6.768476 6.509316 3.964391 2.352519 2.788054 4.221138 3.660236 0.000000 7.908387 4.435242 3.039735 2.187102 3.201555 1.103458 2.189279 5.515580 6.813301 5.933464 3.125909 3.026071 2.375934 3.835242 4.033963 1.765559 0.000000 7.315860 4.488159 3.126450 3.271813 2.190339 2.189970 1.102829 5.232042 6.461849 5.972648 3.273833 4.018470 3.982683 2.358671 2.999076 2.890684 2.320867 0.000000 7.264304 4.342308 3.316749 3.202937 2.186508 2.193723 1.102884 5.343629 6.258526 6.408248 3.982517 3.461756 4.183514 2.837940 2.335353 2.337747 2.949273 1.764657 0.000000 4.101908 1.024951 2.088310 2.562233 3.346800 4.014540 4.353391 2.082101 2.760439 2.678515 2.651932 2.435108 2.787536 3.976511 3.400874 4.603728 4.665381 5.165123 4.979028 0.000000 2.637102 2.130785 2.626289 4.141801 2.857390 4.953106 4.359822 1.121450 2.179116 2.171826 2.664901 4.511390 4.661595 2.551253 2.965776 5.836387 5.491865 4.760980 5.010919 2.984714 0.000000 2.083973 2.598845 3.907131 4.960888 4.148497 5.994923 5.571029 2.209099 1.104412 3.500396 4.514956 4.717891 5.580857 4.342899 3.561933 6.537787 6.837673 6.336778 5.856335 3.029193 2.593864 0.000000 1.996283 2.852272 4.306194 5.245931 5.093571 6.565293 6.478936 2.222988 1.104374 2.732011 4.658410 5.048914 5.528557 5.312581 4.803282 7.172936 7.259984 7.214677 6.972708 2.771101 3.115240 1.804722 0.000000 3.927909 2.899439 3.060539 4.200048 4.123736 5.241371 5.240980 2.191088 3.496218 1.093652 2.356423 4.823966 4.103542 3.969150 4.698384 6.233055 5.385271 5.481303 6.194580 3.106979 2.480724 4.364206 3.792315 0.000000 3.502041 2.787058 3.617067 4.484418 4.892196 5.848478 6.068732 2.196868 2.865134 1.094669 3.363849 4.744459 4.313398 5.025624 5.180747 6.665814 6.172080 6.570739 6.902055 2.501079 3.103542 3.829908 2.632966 1.768070 0.000000 2.606350 3.472646 4.221603 5.479385 5.093005 6.622688 6.451401 2.172367 2.707371 1.100084 3.836111 5.858714 5.517206 4.859662 5.351745 7.546716 6.942015 6.790058 7.265937 3.665511 2.552210 3.767656 2.900415 1.771845 1.759592 0.000000 0.976270 3.942478 4.926110 6.337185 5.023749 7.238365 6.559789 2.681226 1.997941 3.402885 5.073827 6.442409 6.858845 4.680334 4.723108 8.007367 7.881656 7.009752 6.997032 4.542330 2.448376 2.346455 2.836387 4.163526 4.121920 3.014667 0.000000 3.0117359 0.5678929 0.5333654 -9.88463 -9.88372 -9.88162 -9.87632 -9.87472 -0.93039 -0.82031 -0.74293 -0.67747 -0.63769 -0.61648 -0.60494 -0.53537 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13229 0.85956 0.94325 0.88848 1.13861 1.00938 1.31588 0.41172 0.21874 0.51070 1.15944 0.83086 0.83776 0.79456 0.89382 0.91987 1.21076 0.09532 0.11345 0.48207 1.17443 0.81410 0.73553 0.54944 0.81038 0.86084 0.89741 -0.00604 0.06754 0.14253 1.17429 0.81419 0.72497 0.63261 0.85321 0.89017 0.92328 0.09763 0.16898 0.22417 1.17431 0.81419 0.72808 0.60415 0.86378 0.90411 0.89533 0.09744 0.17405 0.17902 1.17429 0.81426 0.72631 0.59966 0.88819 0.86847 0.90531 0.14309 0.11136 0.20802 1.17429 0.81425 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AuxInfo=1/0/N:10,6,7,4,5,9,8,3,2,1/E:(2,3)(4,5)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s1s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.783170 0.000000 5.004193 1.480668 0.000000 6.275375 2.502792 1.552035 0.000000 5.397536 2.538732 1.550177 2.422099 0.000000 7.398259 3.775590 2.483040 1.562360 2.474098 0.000000 6.923977 3.779242 2.433129 2.496413 1.550091 1.566803 0.000000 2.519472 1.486357 2.532863 3.878349 3.221324 4.993248 4.643125 0.000000 1.473686 2.450838 3.807388 4.932239 4.367552 6.141819 5.861458 1.548113 0.000000 3.004412 2.553861 3.268267 4.567962 4.204903 5.692558 5.413240 1.548988 2.558011 0.000000 5.284505 2.169458 1.119811 2.181640 2.173820 2.878490 2.742134 2.788171 4.264033 2.979590 0.000000 6.201502 2.563202 2.162230 1.107245 2.840842 2.211329 3.124026 4.035601 4.774692 4.965380 3.063636 0.000000 6.693008 2.969069 2.222327 1.105735 3.394705 2.233592 3.367617 4.292447 5.355091 4.669936 2.447592 1.787528 0.000000 5.087752 2.980924 2.235988 3.422747 1.105330 3.442378 2.221322 3.141507 4.323590 4.010943 2.497154 3.893477 4.294647 0.000000 5.291248 2.663252 2.164769 2.757915 1.107311 2.904730 2.206764 3.410657 4.205840 4.681833 3.074488 2.733124 3.830350 1.791191 0.000000 8.012736 4.422101 3.321383 2.207447 3.129949 1.104729 2.219565 5.723139 6.702725 6.579706 3.902245 2.360720 2.873766 4.148642 3.211252 0.000000 8.159976 4.514451 3.156339 2.221059 3.326990 1.104942 2.216356 5.678192 6.933631 6.134910 3.198130 3.035979 2.407823 4.154815 3.932597 1.774134 0.000000 7.275568 4.297741 2.874249 3.126623 2.189952 2.207454 1.106646 4.964811 6.333912 5.460402 2.737618 3.968717 3.765938 2.447898 3.096382 3.027177 2.360660 0.000000 7.550953 4.614469 3.401508 3.366649 2.217386 2.235446 1.104349 5.438273 6.529142 6.342632 3.815826 3.764835 4.296035 2.727934 2.476333 2.404660 2.874110 1.778028 0.000000 4.126666 1.030987 2.086728 2.614361 3.409040 4.105429 4.447263 2.086156 2.753818 2.738781 2.601052 2.577741 2.724421 3.950582 3.530181 4.710902 4.727055 4.949274 5.334072 0.000000 2.763557 2.093815 2.651356 4.141537 2.787387 4.957190 4.266854 1.109646 2.159008 2.176220 2.883425 4.375373 4.744027 2.381744 3.006816 5.689263 5.680528 4.530601 4.942932 2.965803 0.000000 2.146739 2.612477 3.899750 4.875535 4.199070 5.989631 5.694164 2.175777 1.108498 3.508534 4.596625 4.523173 5.459658 4.255478 3.763045 6.390641 6.899976 6.324426 6.212771 3.033724 2.495228 0.000000 2.046606 2.765875 4.226391 5.135208 5.064895 6.509102 6.471520 2.193603 1.105238 2.801546 4.652781 4.904438 5.367581 5.173760 4.919367 7.046900 7.242417 6.960299 7.209000 2.643363 3.086222 1.798449 0.000000 4.001568 2.856498 3.043067 4.333653 3.958682 5.269922 4.943481 2.206502 3.525324 1.105385 2.401292 4.959912 4.375473 3.719746 4.669695 6.258372 5.557791 4.794477 5.927112 3.109705 2.517162 4.357870 3.835476 0.000000 3.404588 2.818703 3.680056 4.709995 4.876861 6.009073 6.002391 2.193807 2.841155 1.107705 3.424866 5.031431 4.593416 4.877115 5.300932 6.859580 6.391281 6.101290 6.982963 2.578399 3.099228 3.829418 2.634612 1.792562 0.000000 2.632774 3.496745 4.247573 5.621894 4.975468 6.680921 6.244901 2.197707 2.775450 1.104902 3.944970 5.992574 5.768533 4.583664 5.408898 7.568240 7.135967 6.234938 7.112799 3.744656 2.543685 3.801535 3.093738 1.795802 1.785187 0.000000 0.990496 4.056486 5.099297 6.458168 5.211104 7.414927 6.744825 2.760311 2.020624 3.391236 5.386883 6.422761 7.000297 4.744860 5.081725 8.019818 8.208888 7.070649 7.273281 4.605511 2.592626 2.383929 2.875040 4.232203 4.031857 2.957285 0.000000 3.0544367 0.5453742 0.5307595 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= 132 132 132 132 132 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 4257 LenP2D= 14772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.41D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.126746896389 -444.197192210173 -0.070445313784 -444.392302526002 -0.195110315829 -444.394301255564 -0.001998729562 -444.397371547856 -0.003070292292 -444.397403691976 -0.000032144120 -444.397411002761 -0.000007310785 -444.397562808853 -0.000151806092 -444.397562973066 -0.000000164212 -444.397563001259 -0.000000028194 -444.397563039417 -0.000000038158 -444.397563040587 -0.000000001170 -444.397563040623 -0.000000000036 -444.397563040621 0.000000000002 -444.397563041 14 4.423827467532e+02 -2.164557538598e+03 7.129944576614e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 402653184 MDV= 361668570 LenX= 361668570 LenY= 361650173 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29710900e-01 -2.15313003e-01 2.17590697e-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 8 7 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 0.028934222 -0.005417398 0.005690610 -0.007059414 -0.011751924 0.007121344 0.006673837 0.007238344 -0.007635958 0.002535532 0.001491366 0.000072314 0.003449101 -0.002205289 -0.002392159 -0.010677013 0.004594772 0.003718594 -0.007513490 -0.009899733 -0.005115216 -0.000666814 0.012054026 -0.011668149 -0.004374050 -0.001555993 0.000186753 0.005372299 -0.006557695 0.002827595 -0.001089602 0.001243073 -0.000959596 0.003644278 -0.001605366 -0.002439749 0.000265730 0.001844456 0.003583487 0.000965727 -0.004257311 0.000721716 0.001668091 0.003814646 0.002920807 -0.001702787 0.001257473 0.000022869 -0.000402713 -0.000558920 0.001491558 -0.001556750 -0.001166923 0.000790466 -0.000492678 -0.000741967 -0.001297029 0.001844101 0.005063990 0.002779663 -0.000078341 0.008293154 -0.001072580 -0.007460140 0.003184273 -0.000052026 -0.006041998 0.002706067 0.000765670 -0.005767387 -0.003052866 0.004551175 -0.000542558 0.008714803 -0.000536424 0.003283382 -0.002802020 0.000291750 -0.003210566 -0.009927040 -0.004367487 0.028934222 0.005710649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -444.404863524753 -444.404969483466 -0.000105958713 -444.405097957102 -0.000128473636 -444.405097767670 0.000000189432 -444.405098286901 -0.000000519231 -444.405098292120 -0.000000005219 -444.405098299033 -0.000000006912 -444.405098299071 -0.000000000038 -444.405098299096 -0.000000000025 -444.405098299094 0.000000000002 -444.405098299 10 4.420718831459e+02 -2.157475141592e+03 7.096103738585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 402653184 MDV= 361668570 LenX= 361668570 LenY= 361650173 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= 9045 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 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 -18.753660 -13.975489 -9.932967 -9.924533 -9.920183 -9.888215 -9.887821 -9.886395 -9.883179 -9.876901 -0.918706 -0.821748 -0.742812 -0.677198 -0.633827 -0.614488 -0.604442 -0.532985 -0.503708 -0.497214 -0.444211 -0.433183 -0.426034 -0.406700 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0.05945 0.16839 -0.02383 -0.08706 0.13570 -0.43626 -0.11562 0.13769 0.24101 0.05736 -0.00021 0.02748 0.01449 -0.10761 0.06459 0.02663 0.05773 0.08127 -0.16642 -0.04934 -0.11290 -0.15265 -0.02400 0.42998 0.04772 -1.76079 0.51467 -0.40858 -0.14960 -0.46922 -0.01327 -0.12253 0.51738 -0.38227 -0.45781 0.14776 -0.28219 -0.17740 -0.25132 0.26312 -0.06198 0.13683 0.02713 -0.08637 0.14539 -0.12136 0.07261 -0.03628 0.20254 -0.00600 0.02441 -0.27147 -0.00599 0.00728 0.02171 -0.00173 -0.01259 0.01431 -0.01605 -0.00741 -0.00767 -0.03155 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13237 0.85949 0.94809 0.90594 1.10470 1.03724 1.28914 0.40643 0.26138 0.49344 1.15936 0.83097 0.82903 0.78986 0.89625 0.93025 1.21717 0.08944 0.14188 0.46063 1.17441 0.81413 0.73398 0.54107 0.80372 0.86557 0.90268 -0.03658 0.06119 0.16213 1.17431 0.81419 0.72360 0.64263 0.84657 0.88563 0.92146 0.09236 0.16303 0.22480 1.17433 0.81420 0.72733 0.61105 0.85886 0.89957 0.89352 0.11616 0.18913 0.15509 1.17433 0.81429 0.72484 0.61358 0.88108 0.84784 0.91544 0.14055 0.09166 0.20572 1.17432 0.81425 0.72425 0.62325 0.85877 0.87245 0.91479 0.10738 0.12870 0.22503 1.17439 0.81411 0.73501 0.54011 0.82434 0.87732 0.87854 0.01926 0.15782 0.06443 1.17446 0.81413 0.74424 0.62469 0.76687 0.85843 0.94401 0.07829 0.15305 0.20934 1.17426 0.81434 0.72572 0.67817 0.92197 0.91574 0.86773 0.21610 0.22796 0.14005 0.51650 0.29253 0.51216 0.26896 0.51581 0.27936 0.51661 0.26921 0.51084 0.28199 0.51608 0.27280 0.51643 0.27215 0.51563 0.27271 0.51537 0.27552 0.50614 0.25268 0.51885 0.28274 0.51340 0.26774 0.51625 0.28300 0.51140 0.27429 0.50960 0.29095 0.50666 0.25656 0.49173 0.17678 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 O N 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 -0.438228 -0.344841 -0.022297 -0.488574 -0.439228 -0.409313 -0.443201 -0.085336 -0.367509 -0.682038 0.190964 0.218882 0.204832 0.214176 0.207171 0.211114 0.211419 0.211659 0.209116 0.241186 0.198407 0.218866 0.200742 0.214315 0.199456 0.236775 0.331485 0.00000 -7.69704519e-01 -2.63548724e-01 1.00353464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9564 -0.6699 0.2551 2.0836 -75.1457 -59.4846 -62.5959 -2.6122 -1.2639 2.9440 -9.4036 6.2574 3.1462 -2.6122 -1.2639 2.9440 -64.6277 6.1498 -9.4413 15.3014 -7.8518 -5.6855 2.2683 0.4598 -1.9777 8.2015 -2688.6475 -309.6988 -324.6431 -39.3259 -27.1984 -3.8954 -9.3132 -41.9775 -12.8283 -399.5522 -421.1404 -102.1495 18.8719 -19.9296 -6.1214 0 -444.4050983 2.71E-9 3.791E-6 -6.9913373,4.6522388,2.3390986,-1.9421093,-0.9396988,2.1888153 C01 [X(C8H17N1O1)] -0.7697045 -0.2635487 0.1003535 @ 0.000007311 -0.000000629 0.000002029 -0.000008778 0.000001091 -0.000007754 0.000001536 -0.000008700 0.000005177 -0.000003414 0.000008998 -0.000005270 0.000006440 0.000003952 -0.000003910 -0.000000725 -0.000005157 0.000001008 -0.000001032 0.000003434 0.000002541 0.000014454 -0.000002983 0.000008232 -0.000007963 0.000004855 -0.000001065 -0.000007699 0.000000857 -0.000004716 -0.000001076 0.000000190 0.000000233 0.000003785 -0.000002358 -0.000001842 0.000000687 -0.000000045 -0.000000363 -0.000000801 -0.000000051 0.000002820 -0.000001878 -0.000002186 -0.000000110 0.000001233 0.000000487 -0.000004059 0.000000165 0.000000297 -0.000001877 0.000001548 0.000001209 -0.000000232 -0.000000336 -0.000000018 -0.000001763 0.000002827 -0.000002733 0.000003626 -0.000005184 0.000001311 0.000002201 0.000002227 -0.000000745 0.000000969 0.000001265 -0.000000628 -0.000000468 -0.000002329 0.000000661 0.000001387 -0.000000335 0.000001170 0.000000447 -0.000001246 0.000000720 0.000001129 -0.000000682 -0.000003000 0.000001630 126.0917 AuxInfo=1/0/N:10,6,7,4,5,9,8,3,2,1/E:(2,3)(4,5)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s1s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000276935 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,6,7,4,5,9,8,3,2,1/E:(2,3)(4,5)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s1s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22615.inp" -scrdir="/scratch/" chk=000276935-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 000276935 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000212 0.000059 0.104799 0.033329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.109158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 561.3877957617 134 308 134 40 40 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 27 27 27 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 0 126.0917 AuxInfo=1/0/N:10,6,7,4,5,9,8,3,2,1/E:(2,3)(4,5)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s1s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.783171 0.000000 5.004194 1.480668 0.000000 6.275375 2.502792 1.552034 0.000000 5.397537 2.538733 1.550177 2.422099 0.000000 7.398259 3.775590 2.483040 1.562359 2.474098 0.000000 6.923977 3.779243 2.433129 2.496413 1.550090 1.566804 0.000000 2.519473 1.486357 2.532863 3.878349 3.221324 4.993248 4.643125 0.000000 1.473686 2.450838 3.807388 4.932239 4.367552 6.141818 5.861458 1.548114 0.000000 3.004412 2.553861 3.268268 4.567962 4.204903 5.692557 5.413240 1.548988 2.558011 0.000000 5.284505 2.169458 1.119811 2.181640 2.173820 2.878490 2.742134 2.788170 4.264033 2.979590 0.000000 6.201502 2.563202 2.162230 1.107245 2.840843 2.211329 3.124027 4.035600 4.774693 4.965379 3.063636 0.000000 6.693009 2.969069 2.222328 1.105736 3.394705 2.233592 3.367617 4.292447 5.355092 4.669936 2.447593 1.787528 0.000000 5.087753 2.980924 2.235988 3.422747 1.105329 3.442378 2.221321 3.141507 4.323590 4.010943 2.497154 3.893477 4.294647 0.000000 5.291249 2.663253 2.164769 2.757915 1.107311 2.904730 2.206764 3.410657 4.205840 4.681832 3.074488 2.733124 3.830350 1.791190 0.000000 8.012736 4.422101 3.321382 2.207446 3.129948 1.104728 2.219565 5.723138 6.702725 6.579706 3.902246 2.360720 2.873765 4.148642 3.211251 0.000000 8.159976 4.514451 3.156338 2.221058 3.326989 1.104942 2.216356 5.678191 6.933631 6.134910 3.198130 3.035978 2.407823 4.154814 3.932596 1.774133 0.000000 7.275568 4.297741 2.874249 3.126623 2.189951 2.207454 1.106645 4.964811 6.333912 5.460403 2.737619 3.968717 3.765938 2.447898 3.096382 3.027176 2.360659 0.000000 7.550953 4.614469 3.401507 3.366648 2.217385 2.235446 1.104349 5.438272 6.529142 6.342632 3.815826 3.764835 4.296035 2.727933 2.476332 2.404661 2.874109 1.778027 0.000000 4.126667 1.030987 2.086728 2.614360 3.409040 4.105429 4.447263 2.086156 2.753819 2.738781 2.601051 2.577741 2.724421 3.950582 3.530181 4.710901 4.727055 4.949274 5.334071 0.000000 2.763556 2.093815 2.651357 4.141538 2.787388 4.957190 4.266855 1.109646 2.159008 2.176219 2.883425 4.375373 4.744028 2.381744 3.006816 5.689263 5.680528 4.530602 4.942932 2.965803 0.000000 2.146739 2.612476 3.899750 4.875535 4.199071 5.989631 5.694165 2.175778 1.108498 3.508534 4.596625 4.523173 5.459658 4.255478 3.763045 6.390640 6.899975 6.324426 6.212771 3.033724 2.495228 0.000000 2.046607 2.765874 4.226391 5.135208 5.064895 6.509101 6.471520 2.193603 1.105238 2.801546 4.652781 4.904438 5.367581 5.173760 4.919367 7.046900 7.242417 6.960300 7.208999 2.643364 3.086222 1.798449 0.000000 4.001568 2.856498 3.043068 4.333654 3.958682 5.269922 4.943481 2.206502 3.525324 1.105385 2.401291 4.959913 4.375474 3.719747 4.669695 6.258372 5.557792 4.794478 5.927112 3.109706 2.517162 4.357870 3.835476 0.000000 3.404588 2.818702 3.680056 4.709995 4.876860 6.009072 6.002391 2.193806 2.841155 1.107705 3.424865 5.031430 4.593417 4.877115 5.300931 6.859580 6.391280 6.101290 6.982962 2.578399 3.099228 3.829418 2.634611 1.792563 0.000000 2.632774 3.496745 4.247574 5.621895 4.975468 6.680921 6.244901 2.197707 2.775449 1.104903 3.944970 5.992574 5.768534 4.583664 5.408898 7.568239 7.135967 6.234938 7.112799 3.744656 2.543684 3.801535 3.093738 1.795802 1.785187 0.000000 0.990495 4.056486 5.099298 6.458169 5.211105 7.414927 6.744825 2.760311 2.020623 3.391236 5.386883 6.422761 7.000298 4.744861 5.081726 8.019818 8.208888 7.070650 7.273281 4.605511 2.592626 2.383930 2.875040 4.232203 4.031856 2.957285 0.000000 C8H17NO 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 0 126.0917 AuxInfo=1/0/N:10,6,7,4,5,9,8,3,2,1/E:(2,3)(4,5)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s1s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0544368 0.5453742 0.5307594 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= 4465 NPrTT= 21997 LenC2= 4257 LenP2D= 14772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.41D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.147680537650 -444.214351590516 -0.066671052866 -444.398883851699 -0.184532261183 -444.401332737086 -0.002448885387 -444.404951683163 -0.003618946077 -444.404992013866 -0.000040330703 -444.405000370079 -0.000008356213 -444.405091322592 -0.000090952512 -444.405091470503 -0.000000147912 -444.405091537355 -0.000000066851 -444.405091570132 -0.000000032777 -444.405091572333 -0.000000002202 -444.405091572354 -0.000000000020 -444.405091572366 -0.000000000012 -444.405091572 14 4.420719336903e+02 -2.157475163644e+03 7.096103426194e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214963. IVT= 74308 IEndB= 74308 NGot= 402653184 MDV= 361668342 LenX= 361668342 LenY= 361649945 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= 9045 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42148495. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.48D-15 1.19D-09 XBig12= 8.64D+01 1.69D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.48D-15 1.19D-09 XBig12= 5.19D+00 3.78D-01. 81 vectors produced by pass 2 Test12= 4.48D-15 1.19D-09 XBig12= 6.33D-03 7.19D-03. 81 vectors produced by pass 3 Test12= 4.48D-15 1.19D-09 XBig12= 1.24D-06 9.85D-05. 32 vectors produced by pass 4 Test12= 4.48D-15 1.19D-09 XBig12= 3.27D-11 5.40D-07. 3 vectors produced by pass 5 Test12= 4.48D-15 1.19D-09 XBig12= 1.08D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 359 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.494 -0.066 88.550 -1.400 2.628 83.060 154.121 -0.997 142.865 -1.751 5.680 136.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT817.800S 2018-03-21T02:42:19.000+01:00 -18.75365 -13.97550 -9.93297 -9.92453 -9.92019 -9.88822 -9.88783 -9.88639 -9.88318 -9.87690 -0.91870 -0.82175 -0.74281 -0.67720 -0.63383 -0.61449 -0.60444 -0.53299 -0.50371 -0.49722 -0.44421 -0.43318 -0.42603 -0.40670 -0.39104 -0.37811 -0.36004 -0.35384 -0.34228 -0.32147 -0.30737 -0.30504 -0.29197 -0.28943 -0.28212 -0.27909 -0.26940 -0.26453 -0.21387 -0.16581 0.04062 0.06705 0.08529 0.09353 0.09878 0.10754 0.12008 0.12259 0.13046 0.13586 0.14223 0.15592 0.15845 0.16737 0.17470 0.17837 0.18586 0.19368 0.20364 0.20474 0.21912 0.22298 0.22678 0.23540 0.25708 0.26358 0.27371 0.28408 0.29032 0.29592 0.30266 0.31537 0.33157 0.34055 0.34411 0.36270 0.37266 0.38535 0.39378 0.40192 0.40528 0.42341 0.44534 0.45229 0.46910 0.47223 0.49570 0.51632 0.55546 0.59651 0.62045 0.65588 0.67574 0.73317 0.77820 0.80152 0.83058 0.84764 0.91792 0.93392 0.94106 0.96015 0.96860 0.98820 1.00076 1.00767 1.02586 1.06231 1.07634 1.09427 1.10672 1.11640 1.11913 1.14365 1.16460 1.19162 1.20377 1.25606 1.27052 1.31471 1.39354 1.49271 1.56049 1.65590 22.46579 22.52227 22.60619 22.61031 22.62067 22.65601 22.67513 22.69443 31.54550 41.48283 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 O N 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 -0.438285 -0.344840 -0.022367 -0.488416 -0.439160 -0.409286 -0.443258 -0.085584 -0.367266 -0.681897 0.190969 0.218838 0.204796 0.214170 0.207175 0.211098 0.211402 0.211675 0.209112 0.241191 0.198419 0.218867 0.200693 0.214280 0.199434 0.236761 0.331478 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.106806 -0.103648 0.168602 -0.064783 -0.017815 0.013214 -0.022470 0.112835 0.052295 -0.031422 0.00000 7.64741913e-01 1.09384966e-01 2.74835132e-01 1.14494234e+02 -6.56065426e-02 8.85498669e+01 -1.39992201e+00 2.62829618e+00 8.30603652e+01 -29.6044 -19.3613 -0.0003 0.0002 0.0008 6.6719 14.1394 32.7948 62.7205 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 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 -27.4847 31.1478 62.6816 94.3541 141.1729 173.7807 210.4427 239.9142 293.1537 312.3099 363.7440 402.3404 454.2287 516.1914 562.2461 608.6966 681.3648 763.3562 803.5388 842.1691 864.2352 892.1271 897.2462 934.0720 942.6126 966.9794 974.0278 979.6248 1055.5441 1065.0918 1079.3027 1114.5631 1135.7899 1155.8784 1167.6754 1173.0708 1197.9967 1208.9902 1236.9028 1267.3052 1274.5873 1286.3051 1294.5847 1305.9737 1309.2676 1323.4737 1344.0003 1351.2705 1369.3316 1379.7035 1456.1503 1460.8326 1464.6132 1469.9380 1470.8478 1473.1104 1478.5936 1490.2009 2852.2963 2970.8587 2979.7117 2984.6843 2985.7622 2991.3171 2994.3712 3012.1014 3039.5172 3054.3675 3059.5467 3062.0485 3069.0737 3079.1688 3082.8983 3415.0126 3561.1034 1.7282 2.6018 3.7275 2.9883 2.3252 2.4259 1.1325 2.8413 1.7410 2.0902 2.3935 2.1996 1.7939 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