Gaussian 09 GINC-KIMIK2019 CBGUSER 000227912 EM64L-G09RevD.01 7-Jan-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 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,6,7,8,9,15,16,13,14,11,3,4,12,10,5,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:43O1NCCC3CCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;;s11;s10;s10;s12s13;s12s14;s11;s11;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14507.inp" -scrdir="/scratch/" chk=000227912.chk nprocshared=4 mem=7GB #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 000227912 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 16 14 12 12 12 12 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 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 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 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 5 3 4 5 6 7 19 8 9 20 10 21 22 23 24 25 26 27 28 29 30 31 32 13 14 12 17 18 33 15 16 15 34 16 35 36 37 38 39 40 41 42 43 1.223 1.5044 1.4961 1.3985 1.5327 1.5327 1.1232 1.5347 1.5346 1.1252 1.503 1.0937 1.0935 1.1031 1.0935 1.1031 1.0937 1.0966 1.0953 1.0958 1.0953 1.0958 1.0966 1.3994 1.4003 1.5176 1.5338 1.5335 1.1217 1.4036 1.404 1.3968 1.0898 1.3958 1.0898 1.0887 1.0887 1.0955 1.0955 1.0959 1.0967 1.0952 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 1 1 2 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 13 12 12 12 17 17 18 11 11 15 10 10 15 10 10 16 12 12 13 12 12 14 11 11 11 38 38 39 11 11 11 41 41 42 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 5 5 6 7 19 7 19 19 8 9 20 9 20 20 2 10 10 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 17 18 33 18 33 33 15 16 16 15 34 34 16 35 35 13 36 36 14 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.572 119.8364 122.5916 110.2729 110.2725 107.2327 111.4573 108.7427 108.7426 110.4219 110.4205 108.4071 111.5046 107.983 107.9888 121.3607 121.154 117.4853 111.8343 111.2495 110.8066 108.2727 107.2034 107.2693 111.2497 110.8086 111.8348 107.2682 108.2715 107.2027 111.2038 110.8778 112.4378 107.693 107.0651 107.3278 110.8803 112.4389 111.2048 107.3286 107.6889 107.0633 119.852 119.8074 120.2529 110.5353 110.3769 108.8785 111.4586 107.743 107.7361 119.657 121.0193 119.3232 119.7751 120.0592 120.164 119.7831 120.0022 120.2129 120.4276 120.1111 119.4598 120.435 119.8395 119.7242 111.9503 111.0824 111.2311 107.2927 107.3724 107.6937 111.1688 111.1865 112.0013 107.6915 107.1852 107.3832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 2 2 2 9 9 9 20 20 20 2 2 2 8 8 8 20 20 20 1 1 2 2 5 5 14 14 5 5 13 13 17 17 18 18 33 33 12 12 12 18 18 18 33 33 33 12 12 12 17 17 17 33 33 33 11 11 16 16 11 11 15 15 10 10 34 34 10 10 35 35 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 7 19 6 7 19 8 9 20 8 9 20 1 10 1 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 15 34 15 34 16 35 16 35 15 16 15 16 15 16 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 13 36 13 36 14 37 14 37 12 36 12 36 12 37 12 37 118.2429 -118.2424 0.0001 -61.7708 61.7438 179.9863 -61.8438 61.9367 -179.9504 118.1704 -118.0492 0.0637 0.0358 -179.9634 -179.9786 0.0221 -56.1541 -177.3668 63.3906 -178.9778 59.8095 -59.4331 61.158 -60.0547 -179.2973 177.3634 -63.3938 56.1517 -59.8126 59.4302 178.9757 60.0517 179.2945 -61.16 -54.6738 -174.4665 65.3759 -177.8259 62.3814 -57.7762 63.6925 -56.1002 -176.2578 174.4775 -65.3613 54.6876 -62.3695 57.7916 177.8405 56.1086 176.2698 -63.6814 -88.3664 88.2379 91.6328 -91.7629 177.2277 -2.3009 0.6388 -178.8898 -177.2154 2.295 -0.6249 178.8854 -118.7196 61.5483 117.51 -62.2221 -0.5541 179.7138 -64.4776 175.5987 55.6502 58.6671 -61.2566 178.7949 176.6651 56.7414 -63.2071 -55.1255 -175.0992 64.7553 -178.3605 61.6657 -58.4798 63.6373 -56.3365 -176.482 -179.7825 -0.2222 -0.0458 179.5145 179.7929 0.2144 0.0599 -179.5186 -0.3021 -179.8653 179.226 -0.3372 0.2739 179.8529 -179.2353 0.3437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11240 LenP2D= 35862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.75D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00242 0.00292 0.00318 0.00326 0.00331 0.00338 0.00401 0.00917 0.01175 0.01465 0.01532 0.01801 0.01979 0.02069 0.02089 0.02100 0.02116 0.02168 0.02218 0.03232 0.03888 0.04319 0.04452 0.04778 0.04855 0.04988 0.05118 0.05389 0.05421 0.05439 0.05471 0.05495 0.05532 0.05542 0.05583 0.05610 0.05621 0.05657 0.05674 0.05735 0.06003 0.06083 0.14151 0.14410 0.15246 0.15519 0.15631 0.15946 0.15998 0.15999 0.15999 0.16000 0.16000 0.16003 0.16005 0.16005 0.16016 0.16019 0.16031 0.16053 0.16124 0.16158 0.16173 0.16242 0.16627 0.17474 0.18271 0.18552 0.19170 0.20344 0.20998 0.21620 0.22328 0.23024 0.24145 0.24969 0.25556 0.28069 0.28617 0.28883 0.29183 0.29228 0.29332 0.29445 0.31147 0.31192 0.31423 0.31493 0.32111 0.33428 0.33543 0.33868 0.34050 0.34068 0.34079 0.34131 0.34144 0.34174 0.34187 0.34211 0.34215 0.34238 0.34301 0.34359 0.34378 0.34444 0.34494 0.34751 0.34873 0.34964 0.35021 0.35471 0.37318 0.41465 0.41877 0.44159 0.44931 0.45426 0.47081 0.48086 0.57124 0.77867 RFO step: Lambda=-1.32503639D-08. 1 2 0.00039825 0.00000009 0.00000006 0.00000003 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D101 D102 D103 D104 2.41593 2.84280 2.83018 2.63363 2.92667 2.92267 2.09073 2.92786 2.92374 2.08307 2.86142 2.08714 2.09040 2.08026 2.08946 2.08157 2.08843 2.08662 2.08898 2.08859 2.08862 2.08889 2.08689 2.67840 2.68106 2.89250 2.93265 2.93433 2.09568 2.67813 2.68570 2.66918 2.07148 2.66126 2.06951 2.07338 2.07240 2.08977 2.08977 2.08802 2.08768 2.09001 2.08976 2.04642 2.07668 2.15167 1.96833 1.94292 1.83324 1.95629 1.88001 1.87517 1.94864 1.95501 1.85250 1.94589 1.86988 1.88627 2.12975 2.06630 2.08697 1.93993 1.91223 1.92263 1.88837 1.89744 1.90253 1.91415 1.92865 1.93487 1.89604 1.88980 1.89946 1.93424 1.91281 1.95569 1.88970 1.89166 1.87772 1.91904 1.95035 1.94023 1.87722 1.89041 1.88437 2.14943 2.05864 2.06793 1.95060 1.94358 1.87634 1.93409 1.87808 1.87745 2.10893 2.11728 2.05682 2.10328 2.09265 2.08679 2.10726 2.06974 2.10601 2.11674 2.08177 2.08466 2.11378 2.09013 2.07920 1.93891 1.92879 1.94170 1.87986 1.88166 1.89078 1.94083 1.92996 1.93760 1.89117 1.88016 1.88206 1.87452 -2.19228 -0.16814 -1.13270 1.08369 3.10783 -1.04794 1.14852 -3.07978 1.95300 -2.13372 -0.07884 0.11407 -3.00760 -2.88457 0.27695 -0.95679 -3.04290 1.14746 3.11712 1.03102 -1.06181 1.05797 -1.02813 -3.12096 3.05109 -1.14232 0.96515 -1.00916 1.08062 -3.09510 1.05287 -3.14054 -1.03307 -0.97274 -3.05730 1.14273 3.10897 1.02441 -1.05875 1.04850 -1.03606 -3.11922 3.05823 -1.14170 0.96496 -1.02699 1.05627 -3.12026 1.02361 3.10686 -1.06966 -2.21799 0.79289 0.90441 -2.36790 3.02702 -0.08157 0.01680 -3.09179 -3.05201 0.06948 -0.03489 3.08660 -2.11256 1.04846 1.99704 -1.12513 -0.05540 3.10562 -1.10044 3.09714 0.99599 1.07845 -1.00716 -3.10831 3.12663 1.04103 -1.06012 -0.99312 -3.09497 1.09994 3.10721 1.00537 -1.08291 1.05864 -1.04320 -3.13148 3.14059 -0.00683 -0.01977 3.11600 3.12430 -0.00477 0.00157 -3.12751 0.01060 -3.12515 3.11931 -0.01645 0.02603 -3.12800 -3.09504 0.03411 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00021 -0.00015 -0.00032 -0.00029 -0.00023 -0.00033 -0.00026 -0.00031 -0.00038 -0.00031 -0.00036 -0.00032 -0.00024 -0.00029 0.00007 0.00011 0.00011 0.00009 0.00012 0.00013 0.00002 0.00006 0.00006 0.00039 0.00042 0.00036 0.00038 0.00041 0.00036 0.00044 0.00046 0.00041 -0.00013 0.00017 -0.00012 0.00018 0.00024 0.00020 -0.00006 -0.00010 -0.00011 -0.00015 0.00017 0.00014 -0.00024 -0.00054 -0.00028 -0.00057 -0.00024 -0.00054 0.00012 0.00013 0.00011 0.00016 0.00017 0.00015 0.00013 0.00014 0.00012 0.00015 0.00016 0.00019 0.00011 0.00012 0.00015 0.00012 0.00013 0.00016 -0.00008 -0.00012 0.00021 0.00017 0.00019 0.00009 -0.00010 -0.00019 -0.00013 -0.00009 -0.00009 -0.00005 -0.00009 0.00000 -0.00006 0.00004 0.00001 0.00003 0.00009 -0.00001 0.00002 -0.00004 0.00002 -0.00004 -0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00005 0.00003 -0.00001 0.00003 0.00001 0.00005 -0.00005 -0.00004 -0.00001 0.00005 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-0.00054 -0.00046 -0.00040 -0.00045 0.00008 0.00012 0.00012 0.00013 0.00017 0.00017 0.00004 0.00008 0.00008 0.00052 0.00055 0.00049 0.00049 0.00051 0.00046 0.00056 0.00059 0.00053 -0.00038 -0.00015 -0.00032 -0.00009 0.00017 0.00017 -0.00006 -0.00006 -0.00007 -0.00010 0.00015 0.00012 0.00023 -0.00011 0.00019 -0.00016 0.00021 -0.00014 0.00014 0.00014 0.00012 0.00022 0.00022 0.00019 0.00018 0.00017 0.00015 0.00020 0.00021 0.00026 0.00018 0.00019 0.00024 0.00019 0.00021 0.00025 -0.00015 -0.00018 0.00018 0.00016 0.00025 0.00015 -0.00009 -0.00019 -0.00011 -0.00008 -0.00012 -0.00009 -0.00008 0.00002 -0.00005 0.00005 2.41594 2.84283 2.83027 2.63362 2.92668 2.92262 2.09076 2.92782 2.92370 2.08310 2.86145 2.08712 2.09039 2.08025 2.08948 2.08156 2.08841 2.08662 2.08897 2.08858 2.08863 2.08887 2.08687 2.67845 2.68101 2.89252 2.93264 2.93435 2.09568 2.67818 2.68565 2.66914 2.07147 2.66132 2.06950 2.07338 2.07239 2.08977 2.08977 2.08801 2.08766 2.09001 2.08975 2.04643 2.07662 2.15168 1.96828 1.94290 1.83320 1.95631 1.88004 1.87524 1.94861 1.95495 1.85248 1.94596 1.86989 1.88630 2.12976 2.06629 2.08697 1.93996 1.91218 1.92256 1.88837 1.89754 1.90252 1.91417 1.92871 1.93488 1.89605 1.88978 1.89938 1.93423 1.91278 1.95570 1.88968 1.89170 1.87774 1.91911 1.95039 1.94023 1.87718 1.89040 1.88431 2.14949 2.05861 2.06792 1.95057 1.94366 1.87632 1.93409 1.87809 1.87741 2.10889 2.11732 2.05682 2.10326 2.09261 2.08684 2.10728 2.06978 2.10595 2.11676 2.08173 2.08468 2.11377 2.09016 2.07919 1.93888 1.92882 1.94172 1.87986 1.88164 1.89077 1.94083 1.92994 1.93764 1.89116 1.88017 1.88201 1.87408 -2.19276 -0.16857 -1.13273 1.08363 3.10781 -1.04761 1.14888 -3.07942 1.95290 -2.13380 -0.07892 0.11386 -3.00786 -2.88434 0.27713 -0.95713 -3.04321 1.14723 3.11684 1.03076 -1.06199 1.05759 -1.02850 -3.12124 3.05062 -1.14273 0.96469 -1.00970 1.08014 -3.09563 1.05241 -3.14094 -1.03352 -0.97266 -3.05718 1.14285 3.10909 1.02458 -1.05858 1.04853 -1.03598 -3.11914 3.05875 -1.14115 0.96545 -1.02650 1.05678 -3.11980 1.02417 3.10745 -1.06913 -2.21836 0.79275 0.90408 -2.36800 3.02719 -0.08139 0.01674 -3.09184 -3.05208 0.06939 -0.03474 3.08673 -2.11232 1.04834 1.99723 -1.12529 -0.05519 3.10548 -1.10030 3.09728 0.99611 1.07867 -1.00694 -3.10812 3.12681 1.04121 -1.05997 -0.99293 -3.09475 1.10020 3.10739 1.00556 -1.08267 1.05883 -1.04299 -3.13123 3.14044 -0.00700 -0.01958 3.11616 3.12455 -0.00462 0.00148 -3.12769 0.01049 -3.12524 3.11919 -0.01654 0.02596 -3.12798 -3.09509 0.03416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001440 0.000398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.079313e-08 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 5 3 4 5 6 7 19 8 9 20 10 21 22 23 24 25 26 27 28 29 30 31 32 13 14 12 17 18 33 15 16 15 34 16 35 36 37 38 39 40 41 42 43 1.2785 1.5043 1.4977 1.3937 1.5487 1.5466 1.1064 1.5494 1.5472 1.1023 1.5142 1.1045 1.1062 1.1008 1.1057 1.1015 1.1051 1.1042 1.1054 1.1052 1.1052 1.1054 1.1043 1.4173 1.4188 1.5306 1.5519 1.5528 1.109 1.4172 1.4212 1.4125 1.0962 1.4083 1.0951 1.0972 1.0967 1.1059 1.1059 1.1049 1.1048 1.106 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 1 1 2 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 13 12 12 12 17 17 18 11 11 15 10 10 15 10 10 16 12 12 13 12 12 14 11 11 11 38 38 39 11 11 11 41 41 42 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 5 5 6 7 19 7 19 19 8 9 20 9 20 20 2 10 10 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 17 18 33 18 33 33 15 16 16 15 34 34 16 35 35 13 36 36 14 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.2513 118.9851 123.2818 112.7768 111.3212 105.0367 112.0873 107.7167 107.4394 111.649 112.0138 106.1403 111.4915 107.1361 108.0751 122.026 118.3902 119.5743 111.1498 109.563 110.1584 108.1956 108.7155 109.0069 109.673 110.5034 110.8599 108.6352 108.2775 108.831 110.8237 109.596 112.0526 108.2716 108.3844 107.5856 109.953 111.7468 111.167 107.5569 108.3127 107.9667 123.1534 117.9512 118.4834 111.7613 111.3592 107.5064 110.815 107.6062 107.5702 120.8326 121.3111 117.8473 120.5089 119.9002 119.5641 120.7371 118.5875 120.6652 121.2805 119.2765 119.4421 121.1109 119.7559 119.1294 111.0913 110.5117 111.251 107.7079 107.8113 108.3338 111.2011 110.5783 111.0165 108.3558 107.725 107.8342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 2 2 2 9 9 9 20 20 20 2 2 2 8 8 8 20 20 20 1 1 2 2 5 5 14 14 5 5 13 13 17 17 18 18 33 33 12 12 12 18 18 18 33 33 33 12 12 12 17 17 17 33 33 33 11 11 16 16 11 11 15 15 10 10 34 34 10 10 35 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 7 19 6 7 19 8 9 20 8 9 20 1 10 1 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 15 34 15 34 16 35 16 35 15 16 15 16 15 16 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 13 36 13 36 14 37 14 37 12 36 12 36 12 37 12 107.402 -125.6084 -9.6337 -64.8987 62.091 178.0657 -60.0428 65.8056 -176.4583 111.8986 -122.2531 -4.517 6.5355 -172.3229 -165.2735 15.868 -54.8203 -174.3452 65.7448 178.5979 59.073 -60.837 60.6172 -58.9077 -178.8178 174.8147 -65.4498 55.2992 -57.8204 61.9151 -177.3359 60.3251 -179.9394 -59.1904 -55.734 -175.1704 65.4736 178.1307 58.6943 -60.6617 60.0744 -59.362 -178.718 175.2236 -65.4147 55.288 -58.842 60.5197 -178.7776 58.6485 178.0102 -61.2871 -127.0813 45.4293 51.8186 -135.6708 173.4356 -4.6735 0.9627 -177.1464 -174.8671 3.9811 -1.999 176.8493 -121.0406 60.0723 114.4217 -64.4654 -3.1742 177.9387 -63.0505 177.4533 57.066 61.7904 -57.7059 -178.0931 179.1429 59.6467 -60.7406 -56.9019 -177.3285 63.022 178.03 57.6034 -62.0462 60.6554 -59.7712 -179.4207 179.9428 -0.3911 -1.1325 178.5337 179.0092 -0.2735 0.0899 -179.1928 0.6076 -179.058 178.723 -0.9426 1.4916 -179.2212 -177.3327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 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215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13241 0.85926 0.96611 0.85163 1.29610 1.08663 1.03571 0.40393 0.22904 0.38504 1.15928 0.83101 0.82097 0.72388 0.94320 0.94577 1.16519 0.06808 0.04974 0.46105 1.17440 0.81416 0.73620 0.53764 0.75291 0.92411 0.89700 0.04958 0.07701 0.00861 1.17439 0.81414 0.73417 0.55666 0.93321 0.76221 0.88148 0.16941 0.01802 0.01524 1.17443 0.81383 0.78609 0.27890 0.91418 0.85885 0.75930 0.08060 0.06267 0.18736 1.17420 0.81427 0.72376 0.70211 0.92582 0.93073 0.87232 0.21235 0.22682 0.14728 1.17420 0.81427 0.72374 0.70216 0.92306 0.92630 0.87953 0.20857 0.21927 0.15872 1.17422 0.81428 0.72715 0.68029 0.92138 0.91425 0.88773 0.20842 0.20468 0.15745 1.17422 0.81428 0.72712 0.68037 0.91844 0.91800 0.88692 0.20291 0.21148 0.15617 1.17429 0.81383 0.75347 0.42709 0.90801 0.79218 0.92949 -0.08744 0.21737 -0.22788 1.17429 0.81408 0.72249 0.60197 0.86314 0.86117 0.90713 0.07713 0.03177 0.18119 1.17440 0.81393 0.75789 0.38303 0.90898 0.75925 0.92213 -0.15145 0.18562 -0.32486 1.17435 0.81396 0.75104 0.54370 0.92714 0.76991 0.93406 0.09543 0.23526 0.13996 1.17434 0.81394 0.74946 0.55893 0.92515 0.76985 0.93724 0.07686 0.23522 0.17062 1.17436 0.81399 0.75130 0.54501 0.92263 0.77228 0.93497 0.13455 0.24798 0.17909 1.17433 0.81398 0.75024 0.53407 0.92536 0.77486 0.93676 0.10444 0.24227 0.14699 1.17424 0.81430 0.72784 0.68086 0.92412 0.88017 0.91396 0.22830 0.15225 0.21169 1.17424 0.81430 0.72772 0.68141 0.90909 0.89714 0.91238 0.19996 0.18147 0.20745 0.51409 0.29894 0.50724 0.25441 0.51609 0.26538 0.51499 0.27308 0.50487 0.22138 0.51499 0.27305 0.50487 0.22141 0.51609 0.26534 0.51335 0.25755 0.51341 0.26612 0.51520 0.27232 0.51341 0.26618 0.51519 0.27227 0.51332 0.25756 0.51337 0.28064 0.51840 0.23782 0.51842 0.23841 0.52004 0.23836 0.52030 0.24227 0.51566 0.27098 0.51513 0.26703 0.51461 0.25706 0.51381 0.25264 0.51528 0.26824 0.51549 0.27142 0.6871 3.9387 0.1755 4.0020 -99.4285 -119.6319 -105.5314 -5.2969 0.2968 -0.4398 8.7688 -11.4346 2.6659 -5.2969 0.2968 -0.4398 14.2184 5.2023 6.2428 6.2763 3.7259 4.4057 11.8242 -10.7162 3.4889 0.3394 -6232.7943 -1200.3902 -717.4481 -8.7790 38.3687 -54.4630 1.0450 6.6039 -2.9680 -1317.3412 -1209.9026 -330.6398 0.4133 4.8101 -4.9729 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 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,18,6,7,8,9,15,16,13,14,11,3,4,12,10,5,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:43O1NCCC3CCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;;s11;s10;s10;s12s13;s12s14;s11;s11;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338041 0.000000 2.813495 1.504344 0.000000 3.706687 1.497666 2.563070 0.000000 1.278457 1.393655 2.497441 2.544807 0.000000 3.007615 2.542743 1.548726 3.568107 3.126110 0.000000 3.038998 2.519316 1.546608 3.695714 3.071875 2.567466 0.000000 4.545286 2.521033 3.089656 1.549357 3.565729 3.545474 4.531910 0.000000 4.758624 2.524649 3.150675 1.547179 3.643841 4.473972 3.870147 2.559436 0.000000 2.401691 2.513586 3.890693 2.984681 1.514196 4.572232 4.421684 4.096948 4.013023 0.000000 6.535036 6.781123 8.235537 6.646563 5.906809 8.929630 8.653850 7.590602 7.287817 4.398543 0.000000 5.046136 5.271799 6.715922 5.245129 4.376945 7.407135 7.159723 6.245063 5.987900 2.867915 1.530644 0.000000 3.560347 3.156347 4.558967 3.205596 2.578571 5.558689 4.912349 4.543796 3.744646 1.417346 3.869443 2.466228 0.000000 2.936825 3.665099 4.952771 4.113068 2.513868 5.289757 5.551240 4.919000 5.304912 1.418755 3.871165 2.464019 2.437154 0.000000 4.725641 4.531120 5.960911 4.410530 3.863871 6.899526 6.302935 5.622445 4.876415 2.456952 2.564166 1.417206 1.412468 2.811265 0.000000 4.279841 4.892912 6.262225 5.096549 3.819939 6.680208 6.811762 5.915243 6.144917 2.457331 2.573661 1.421213 2.815012 1.408278 2.431051 0.000000 7.344311 7.448537 8.931757 7.134594 6.663625 9.488087 9.567110 7.811050 7.895092 5.182808 1.551893 2.551970 4.840002 4.465265 3.659134 3.145959 0.000000 6.970664 7.658397 9.030296 7.769339 6.596554 9.648340 9.276992 8.776903 8.447643 5.169214 1.552778 2.546621 4.796427 4.471492 3.604735 3.176120 2.555798 0.000000 3.877192 2.085832 1.106369 2.499107 3.363961 2.159966 2.154457 2.772601 2.708167 4.594842 8.792654 7.305386 5.064951 5.728026 6.445643 6.971002 9.425542 9.712556 0.000000 3.835428 2.091881 3.457056 1.102314 2.572561 4.364550 4.478068 2.149891 2.160359 2.409592 5.617203 4.266015 2.470310 3.427569 3.495607 4.213741 6.051966 6.809553 3.565998 0.000000 3.524756 2.781648 2.202891 3.435227 3.428573 1.104465 3.530024 2.973175 4.522974 4.695079 8.892267 7.403828 5.722814 5.278411 6.991341 6.625092 9.275058 9.711988 2.514497 4.174556 0.000000 3.926511 3.485022 2.183920 4.428410 4.150509 1.106192 2.803251 4.300171 5.106746 5.627466 10.006316 8.479753 6.553349 6.374074 7.921008 7.769027 10.588898 10.704595 2.480169 5.325077 1.790675 0.000000 2.376887 2.848973 2.187562 4.104946 2.912275 1.100826 2.824300 4.256342 5.143942 4.342367 8.635850 7.126521 5.484511 4.861581 6.765227 6.269563 9.234943 9.201725 3.079853 4.708256 1.792178 1.796847 0.000000 3.939254 3.469047 2.183107 4.539323 4.104690 2.794265 1.105695 5.154752 4.596986 5.502142 9.758085 8.261413 6.012809 6.587882 7.405117 7.878126 10.658872 10.365213 2.484825 5.424244 3.804538 2.574591 3.153112 0.000000 2.416139 2.823885 2.190611 4.214383 2.846716 2.837947 1.101522 5.128235 4.606073 4.169928 8.330125 6.850135 4.796205 5.145342 6.124704 6.404469 9.307564 8.788396 3.079344 4.809366 3.852061 3.184871 2.649621 1.792842 0.000000 3.586859 2.751051 2.197864 3.658744 3.358314 3.528406 1.105149 4.732084 3.439892 4.458297 8.431558 6.993413 4.620663 5.734700 5.969550 6.867033 9.427911 9.093416 2.494926 4.379824 4.375877 3.804313 3.844739 1.791752 1.794594 0.000000 4.303170 2.758112 3.384661 2.199114 3.467089 3.426134 4.892100 1.104194 3.521543 3.962516 7.415051 6.074262 4.686245 4.494415 5.693281 5.522146 7.520031 8.538588 3.350958 2.495575 2.647207 4.280116 3.951759 5.532522 5.306446 5.272144 0.000000 5.526638 3.467735 4.121531 2.184341 4.454851 4.635462 5.498725 1.105440 2.789955 4.715154 7.685127 6.468003 4.937199 5.485462 5.836986 6.290576 7.765936 8.993278 3.674121 2.472975 4.013438 5.337344 5.358266 6.114785 6.138221 5.565540 1.790705 0.000000 4.883563 2.852666 2.847826 2.215380 4.075849 3.174429 4.286928 1.105232 2.843142 4.891459 8.622251 7.238275 5.379263 5.775163 6.556145 6.871170 8.895359 9.764640 2.247749 3.091367 2.613638 3.685268 4.090311 4.690750 5.028260 4.572795 1.791810 1.783760 0.000000 5.705809 3.472886 4.169419 2.186875 4.520042 5.383269 4.966465 2.796018 1.105249 4.644506 7.386985 6.221210 4.212691 5.837567 5.121520 6.510010 7.852864 8.672693 3.627376 2.486150 5.271591 6.009919 6.091452 5.651529 5.708598 4.514898 3.801909 2.570486 3.176142 0.000000 5.089272 2.852481 2.913044 2.209741 4.144940 4.222933 3.541876 2.836902 1.105390 4.816309 8.344057 7.006485 4.690318 6.120180 5.897832 7.077464 8.971899 9.455614 2.159151 3.096290 4.352779 4.635049 5.042218 4.036744 4.466375 3.139266 3.856880 3.165692 2.674035 1.783407 0.000000 4.682443 2.765233 3.474982 2.201641 3.607232 4.941495 3.792912 3.524976 1.104332 3.821872 6.889620 5.627025 3.274911 5.199331 4.375912 5.946001 7.681778 7.963101 3.253294 2.521201 5.179353 5.586758 5.462568 4.608694 4.408759 3.116745 4.373624 3.800638 3.862636 1.791126 1.787325 0.000000 7.071477 7.077522 8.532870 6.817821 6.338756 9.384140 8.882792 7.847699 7.232199 4.846274 1.108984 2.143349 4.007128 4.607315 2.596255 3.454605 2.163179 2.163475 9.001230 5.794222 9.382957 10.436499 9.179117 9.986121 8.637771 8.526372 7.819171 7.856317 8.868613 7.240915 8.303169 6.742838 0.000000 3.845978 2.987948 4.246549 2.937586 2.811281 5.479576 4.449623 4.430383 3.038172 2.181619 4.737091 3.452075 1.096181 3.434653 2.173603 3.910819 5.743039 5.671447 4.603773 2.451730 5.739904 6.376181 5.559861 5.515433 4.503113 3.951169 4.818312 4.802795 5.139467 3.556091 3.941239 2.348152 4.675557 0.000000 2.724628 3.865002 4.946352 4.506971 2.680176 4.958131 5.606363 5.079498 5.848242 2.167742 4.752537 3.457476 3.424427 1.095136 3.905710 2.180765 5.190682 5.190806 5.803720 3.996399 4.900781 6.019243 4.382343 6.557553 5.118924 5.990727 4.466828 5.754688 5.837770 6.448027 6.545009 5.864077 5.584941 4.333516 0.000000 5.645708 5.249716 6.636952 4.976220 4.746259 7.713262 6.881224 6.235569 5.136202 3.445764 2.761480 2.175568 2.173112 3.908239 1.097186 3.428052 3.903967 3.814024 7.014475 4.091906 7.833830 8.693845 7.656031 7.963775 6.777858 6.391308 6.447420 6.328247 7.148598 5.245704 6.166562 4.509566 2.327736 2.492686 5.002377 0.000000 4.967775 5.794990 7.109585 6.026869 4.678226 7.353951 7.695149 6.692659 7.159607 3.443126 2.783765 2.183944 3.911579 2.165531 3.430193 1.096669 3.003417 3.070594 7.854231 5.153350 7.235195 8.439041 6.855814 8.733111 7.222744 7.834485 6.165945 7.052192 7.649674 7.500543 8.078319 7.015456 3.838548 5.007363 2.500923 4.342024 0.000000 7.142411 7.459131 8.900703 7.259827 6.585575 9.281560 9.598250 7.814858 8.203851 5.179160 2.206003 2.844787 5.138309 4.207733 4.141531 2.908647 1.105861 2.830823 9.462512 6.213253 9.021006 10.387207 8.948664 10.669519 9.276382 9.585287 7.374305 7.845704 8.885273 8.236816 9.243698 8.076375 3.096031 6.139857 4.730989 4.620523 2.416152 0.000000 8.401714 8.523323 10.010288 8.178875 7.738251 10.589937 10.609338 8.858404 8.865244 6.245279 2.198634 3.509959 5.816458 5.532971 4.547034 4.178719 1.105860 2.789086 10.491705 7.088680 10.379860 11.689783 10.329805 11.706413 10.338938 10.429260 8.587188 8.758712 9.948542 8.767606 9.954393 8.612698 2.501685 6.668411 6.241439 4.606624 3.938564 1.786001 0.000000 7.373245 7.143586 8.641064 6.624535 6.543333 9.233899 9.394000 7.193266 7.335353 5.105487 2.207322 2.799854 4.698516 4.563073 3.619552 3.433926 1.104931 3.525006 9.020978 5.524652 8.939127 10.326699 9.102367 10.471450 9.258667 9.232533 6.954714 7.019990 8.293903 7.168293 8.422281 7.217376 2.519493 5.516422 5.324938 3.811963 3.490542 1.786426 1.792346 0.000000 6.722530 7.514233 8.814746 7.752544 6.425569 9.514456 8.880665 8.900286 8.323633 5.081517 2.207340 2.790774 4.620508 4.573580 3.523649 3.481215 3.524260 1.104754 9.528508 6.872093 9.702429 10.529317 9.044647 9.952790 8.343124 8.637504 8.741737 9.195103 9.828654 8.637498 9.284936 7.721790 2.518344 5.387016 5.325489 3.651036 3.589754 3.851958 3.801649 4.383118 0.000000 8.076095 8.708668 10.099250 8.740991 7.680818 10.734605 10.348171 9.724539 9.363693 6.234511 2.200360 3.506846 5.781145 5.538117 4.504456 4.201614 2.789600 1.105988 10.752006 7.748775 10.773778 11.795407 10.300145 11.439321 9.872890 10.127644 9.495609 9.868012 10.736394 9.512860 10.395234 8.866768 2.503820 6.607862 6.241316 4.532041 3.989715 3.162852 2.565684 3.803235 1.792554 0.000000 6.737311 7.672645 8.999073 7.904469 6.510579 9.447432 9.292792 8.812923 8.753612 5.160786 2.205832 2.836710 5.091693 4.210583 4.088276 2.938959 2.831999 1.105854 9.755335 6.977486 9.482978 10.505388 8.908636 10.359671 8.729310 9.238592 8.445644 9.104044 9.784709 9.048182 9.728147 8.350998 3.095707 6.066334 4.727269 4.538990 2.499686 2.658261 3.165742 3.852782 1.785296 1.787535 0.000000 0.8573240 0.1924421 0.1794583 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= 224 224 226 226 226 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11169 LenP2D= 35473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.80D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.176674687601 -753.210786572230 -0.034111884630 -753.473086579853 -0.262300007623 -752.160619648494 1.312466931359 -753.526429709851 -1.365810061357 -753.649554997255 -0.123125287404 -753.656965778333 -0.007410781077 -753.657996418523 -0.001030640190 -753.658121199784 -0.000124781261 -753.658135293631 -0.000014093847 -753.658263437530 -0.000128143899 -753.658263447062 -0.000000009532 -753.658263631445 -0.000000184384 -753.658264011636 -0.000000380191 -753.658264094311 -0.000000082675 -753.658264095089 -0.000000000779 -753.658264095260 -0.000000000171 -753.658264095273 -0.000000000013 -753.658264095 18 7.503934066305e+02 -4.469980003713e+03 1.606900982749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70307012e-01 1.54959876e+00 6.90659325e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 6 6 6 6 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 1 1 1 1 1 1 1 -0.015644216 -0.071395081 -0.003493063 0.006765797 0.008894317 0.000794619 0.002715869 0.003613035 0.000341216 0.006733396 -0.002357697 0.000113698 0.004177881 0.061357228 0.002598014 0.001757406 -0.007812574 -0.004796596 0.001329594 -0.008061892 0.004323264 0.001924043 0.001328719 -0.004468069 0.001565634 0.001059776 0.004655024 -0.011961309 0.001032145 -0.000089824 0.001855072 0.000400485 0.007215480 0.011138836 0.002424275 0.007385315 -0.003275457 -0.001185437 0.006619602 -0.000643009 -0.000332938 -0.007107825 0.000605496 -0.000674159 0.004013914 0.003172565 0.000151741 -0.005150993 0.003029678 0.004827476 0.000834314 0.004194407 -0.004522054 0.000792010 0.006960475 -0.008802277 -0.000084571 -0.013488206 -0.003915578 -0.000765981 0.001372924 0.005779499 -0.005264221 -0.008492865 0.000687312 0.000371041 0.000125366 0.001016395 0.001961996 -0.008407666 0.000744876 -0.001103221 0.000298089 0.001126243 -0.001849314 0.000944765 0.005342203 0.005716282 0.003228046 -0.002935171 -0.003802606 0.002429229 0.006232039 0.001172478 -0.006440520 0.000340027 0.001056788 0.002502324 0.006325273 -0.000419203 -0.006296948 0.000449679 -0.001600757 0.002938419 -0.003147703 0.003909031 -0.003684901 -0.000579425 -0.007082284 -0.002827864 -0.000439241 0.003186344 -0.002378793 -0.000172982 -0.003496064 0.003600581 0.000585668 0.004091017 0.002450159 0.000550222 -0.004436521 -0.001721759 -0.001068235 -0.006500732 0.007063556 0.001074167 0.000721657 -0.003362585 0.004350154 0.002860189 -0.001425862 -0.004779818 0.002486332 0.007127975 0.001674531 0.000764262 -0.001955626 0.000814778 -0.006472042 0.071395081 0.009422538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.669744711449 -753.669768344227 -0.000023632777 -753.669768285308 0.000000058918 -753.669768380621 -0.000000095312 -753.669768405919 -0.000000025298 -753.669768409272 -0.000000003354 -753.669768409649 -0.000000000377 -753.669768409618 0.000000000032 -753.669768410 8 7.496331146257e+02 -4.432199088179e+03 1.588480841743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.716444 -14.020949 -9.986574 -9.944473 -9.935673 -9.913447 -9.913022 -9.910009 -9.908749 -9.904603 -9.903967 -9.902424 -9.894244 -9.892344 -9.884932 -9.883660 -9.873683 -9.872022 -0.929350 -0.842543 -0.781251 -0.729076 -0.716576 -0.691621 -0.674768 -0.663447 -0.627632 -0.613973 -0.607326 -0.580561 -0.556136 -0.549443 -0.539454 -0.508073 -0.482548 -0.456312 -0.433422 -0.416500 -0.413592 -0.399872 -0.393890 -0.391105 -0.380475 -0.378396 -0.370162 -0.367063 -0.360525 -0.359885 -0.351755 -0.343242 -0.341426 -0.338683 -0.335389 -0.323319 -0.317183 -0.311487 -0.307286 -0.301586 -0.299326 -0.292586 -0.289637 -0.286400 -0.284534 -0.281321 -0.226659 -0.218626 -0.195711 -0.182794 -0.053803 -0.037495 0.003085 0.067367 0.083103 0.088597 0.092520 0.096372 0.106374 0.108762 0.110326 0.112608 0.115284 0.117153 0.122705 0.127817 0.133608 0.137839 0.144170 0.147553 0.152093 0.157171 0.160507 0.165755 0.170496 0.171900 0.179415 0.182739 0.187459 0.193534 0.194086 0.201179 0.202905 0.209227 0.210279 0.215817 0.218021 0.222447 0.225511 0.231722 0.239243 0.251411 0.257923 0.264454 0.275598 0.279844 0.281795 0.282630 0.296347 0.299736 0.305971 0.309575 0.321663 0.324380 0.329547 0.333459 0.336916 0.348099 0.349749 0.351518 0.362976 0.369102 0.379549 0.383037 0.393210 0.398761 0.405148 0.409092 0.417659 0.422986 0.430251 0.438112 0.441277 0.448500 0.451579 0.456148 0.465636 0.474951 0.489826 0.496004 0.507334 0.527959 0.546351 0.555506 0.574121 0.582907 0.587801 0.596786 0.609677 0.634785 0.659671 0.680885 0.704391 0.711274 0.733707 0.749127 0.773960 0.805116 0.818675 0.860325 0.871404 0.895527 0.905992 0.913346 0.918765 0.933615 0.952643 0.954513 0.980389 0.990345 0.994623 1.006965 1.011017 1.044398 1.056272 1.066065 1.077556 1.086367 1.095751 1.104755 1.108620 1.112235 1.116753 1.127845 1.129720 1.137765 1.159225 1.168781 1.179531 1.194520 1.202867 1.222991 1.236019 1.250444 1.254902 1.289998 1.295868 1.317864 1.366994 1.411429 1.434669 1.497561 1.529528 1.754710 22.328792 22.498981 22.514193 22.541923 22.563589 22.584090 22.620815 22.623940 22.627682 22.637159 22.659475 22.666852 22.674845 22.685683 22.740557 22.798030 31.541188 41.599000 29.117303 22.046494 15.956360 15.960198 15.960687 15.953456 15.955519 15.958806 15.954125 15.954524 15.954147 15.954289 15.956528 15.956458 15.957169 15.957170 15.956231 15.956234 2.396574 2.018916 1.480834 1.428098 1.438694 1.528464 1.603154 1.590780 1.339776 1.349154 1.360350 1.569841 1.393866 1.495767 1.476262 1.378467 1.237459 1.253248 1.121047 1.237554 1.256007 1.151734 1.185101 1.191719 1.052279 1.128305 1.180622 1.038019 1.466408 1.125356 1.157992 1.202893 1.266657 1.019145 1.181828 1.131043 1.149185 1.476158 1.335811 1.301068 1.231812 1.257965 1.363624 1.201731 1.419905 1.316669 1.157303 1.378828 2.015420 2.311969 1.683902 1.389584 1.981756 1.095472 1.168069 1.537075 1.073301 1.216940 1.532432 1.342839 1.077142 1.021951 1.055246 1.185692 1.286799 1.079857 1.240375 1.081229 1.311987 0.952356 1.111964 1.035773 1.186363 1.254625 1.298047 1.110529 1.081458 0.958268 1.008172 1.105791 1.197226 1.144573 1.045758 1.267298 1.131548 1.266829 1.289513 1.343613 1.298877 1.275313 1.433540 1.732843 1.211650 1.261905 1.399656 1.545388 1.496725 1.517365 1.410117 1.571172 1.810067 1.701172 1.551558 1.536318 1.080447 1.614198 1.386559 1.174917 1.741909 1.844541 1.892022 1.649724 2.097563 2.241879 1.847435 2.095270 2.044812 2.293830 2.270265 2.015926 2.176475 2.046055 2.227684 2.230155 1.917970 2.171383 2.724892 2.207190 1.826341 2.586783 1.847143 1.833277 1.735775 1.982807 2.033521 2.024454 2.166057 2.460828 2.204825 3.352200 2.076940 2.165345 2.360054 2.005208 2.225649 2.337076 2.337979 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13251 0.85919 0.96791 0.87935 1.30624 1.04153 1.03014 0.43795 0.26061 0.37539 1.15926 0.83100 0.81804 0.74230 0.94905 0.95010 1.15578 0.07046 0.06949 0.42891 1.17441 0.81415 0.73601 0.54248 0.75810 0.91624 0.89550 0.06117 0.05864 0.03029 1.17439 0.81413 0.73429 0.56238 0.94984 0.75246 0.87511 0.17036 0.02274 0.02444 1.17451 0.81393 0.78476 0.29202 0.89714 0.83709 0.75972 0.06910 0.05985 0.17746 1.17424 0.81429 0.72342 0.70649 0.91476 0.93612 0.86070 0.19974 0.24249 0.13434 1.17424 0.81429 0.72371 0.70666 0.92201 0.90094 0.88869 0.21155 0.18625 0.18230 1.17425 0.81430 0.72558 0.69298 0.91195 0.90037 0.89391 0.20222 0.19130 0.17697 1.17426 0.81431 0.72593 0.68760 0.91739 0.91794 0.87106 0.21205 0.21423 0.13806 1.17435 0.81388 0.75175 0.46239 0.89659 0.80396 0.90391 -0.06530 0.18401 -0.19009 1.17432 0.81409 0.72223 0.61059 0.85287 0.86251 0.90306 0.06907 0.06314 0.16396 1.17444 0.81395 0.75831 0.40560 0.90693 0.76501 0.89514 -0.15512 0.13662 -0.25797 1.17438 0.81395 0.75068 0.55192 0.92779 0.77675 0.90855 0.08586 0.22873 0.12253 1.17440 0.81395 0.75185 0.58049 0.91917 0.77098 0.91669 0.06697 0.21184 0.19940 1.17439 0.81401 0.74952 0.56241 0.91672 0.78580 0.91146 0.11291 0.26006 0.19203 1.17437 0.81400 0.74922 0.55694 0.92451 0.78528 0.90864 0.12246 0.23035 0.13481 1.17427 0.81433 0.72631 0.69132 0.91135 0.89634 0.89039 0.21631 0.19608 0.17717 1.17428 0.81433 0.72651 0.69047 0.90179 0.87424 0.92161 0.19927 0.14976 0.23671 0.52170 0.29303 0.51707 0.23350 0.51278 0.26878 0.51028 0.28631 0.50507 0.22160 0.51028 0.28307 0.50592 0.22354 0.51106 0.27820 0.50994 0.26043 0.50937 0.27450 0.51138 0.27600 0.50941 0.27277 0.51099 0.27770 0.51123 0.26891 0.51805 0.27399 0.51714 0.24692 0.51323 0.22871 0.51648 0.24945 0.51659 0.25347 0.51147 0.27696 0.51090 0.27581 0.51091 0.26345 0.51070 0.26025 0.51095 0.27731 0.51116 0.27574 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 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C 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 H H H H H H H -0.290803 -0.174378 0.013015 -0.080146 0.134428 -0.706602 -0.710627 -0.683827 -0.672822 0.264563 -0.235831 0.557088 -0.341137 -0.405746 -0.479321 -0.400575 -0.693882 -0.688971 0.185266 0.249432 0.218447 0.203405 0.273334 0.206650 0.270544 0.210741 0.229632 0.216136 0.212619 0.217827 0.211307 0.219861 0.207958 0.235948 0.258066 0.234073 0.229943 0.211574 0.213289 0.225636 0.229048 0.211733 0.213107 0.00000 1.87967927e-01 1.53191699e+00 4.84333570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4778 3.8937 1.2311 4.1116 -97.0370 -117.3530 -108.0905 -5.6521 -2.2628 -0.1007 10.4565 -9.8595 -0.5970 -5.6521 -2.2628 -0.1007 11.6434 -11.7490 24.5694 2.0570 -2.2625 13.5978 11.8071 -11.5196 15.0094 8.7905 -6591.0612 -1185.3032 -750.1146 49.6799 0.1072 4.0041 -75.1141 -10.0378 -52.9458 -1378.3728 -1288.1005 -332.9551 -8.4682 -9.8146 -0.3029 0 -753.6697684 9.72E-9 1.054E-5 7.7741684,-7.330303,-0.4438654,-4.2022246,-1.6823251,-0.0748522 C01[X(C16H25N1O1)] 0.1879679 1.531917 0.4843336 @ -0.000002278 -0.000008606 -0.000011749 0.000002489 -0.000006274 0.000011050 -0.000014402 -0.000022449 0.000000701 -0.000001734 0.000033871 0.000008201 -0.000015793 0.000006466 -0.000002634 0.000014488 0.000005405 -0.000030686 0.000014945 -0.000000574 -0.000021496 -0.000007577 -0.000012235 0.000000228 0.000001288 -0.000021674 -0.000010925 0.000008782 -0.000013164 -0.000013649 -0.000001094 0.000013448 -0.000002116 0.000003334 -0.000022848 -0.000026305 0.000024868 0.000014584 0.000020351 -0.000034595 0.000012165 0.000008833 -0.000030011 0.000003389 0.000006813 0.000031332 0.000013740 0.000010199 -0.000002519 0.000004880 0.000010033 0.000000159 -0.000007374 0.000002767 0.000001423 0.000007002 -0.000002637 0.000008010 -0.000005014 0.000002451 -0.000005070 0.000004337 0.000004622 0.000001859 0.000001385 0.000000022 0.000000565 0.000003922 0.000003778 -0.000004380 -0.000006170 -0.000002776 0.000000567 -0.000002577 -0.000001972 0.000001734 -0.000014526 -0.000009050 0.000000660 0.000005017 0.000007954 0.000001084 -0.000003733 0.000010647 0.000000030 -0.000001411 0.000006805 -0.000006683 -0.000001409 0.000011734 0.000001664 -0.000007463 0.000010523 -0.000004033 -0.000006446 0.000000863 -0.000000816 -0.000001254 0.000004860 -0.000005228 -0.000009641 -0.000004647 0.000007103 0.000006936 -0.000004728 0.000002277 -0.000003231 -0.000000722 -0.000002772 0.000008719 -0.000001062 -0.000002044 0.000008211 0.000005256 -0.000000658 0.000006224 0.000003746 0.000001079 0.000004575 0.000005736 0.000003599 0.000004971 -0.000007774 0.000000520 0.000002378 -0.000002582 0.000007829 0.000006450 -0.000000661 222.1772999999999 AuxInfo=1/0/N:17,18,6,7,8,9,15,16,13,14,11,3,4,12,10,5,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:43O1NCCC3CCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;;s11;s10;s10;s12s13;s12s14;s11;s11;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000227912 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,6,7,8,9,15,16,13,14,11,3,4,12,10,5,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:43O1NCCC3CCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;;s11;s10;s10;s12s13;s12s14;s11;s11;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10844.inp" -scrdir="/scratch/" chk=000227912-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227912 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 16 14 12 12 12 12 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 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 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 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| 0.000224 0.000051 0.103402 0.026353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.377290e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.4153734172 230 532 230 68 68 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 43 43 43 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 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,18,6,7,8,9,15,16,13,14,11,3,4,12,10,5,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:43O1NCCC3CCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;;s11;s10;s10;s12s13;s12s14;s11;s11;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338042 0.000000 2.813495 1.504343 0.000000 3.706688 1.497666 2.563070 0.000000 1.278457 1.393655 2.497441 2.544807 0.000000 3.007615 2.542742 1.548725 3.568106 3.126110 0.000000 3.038998 2.519316 1.546609 3.695714 3.071875 2.567467 0.000000 4.545287 2.521033 3.089655 1.549357 3.565729 3.545474 4.531910 0.000000 4.758624 2.524648 3.150675 1.547179 3.643841 4.473971 3.870147 2.559436 0.000000 2.401691 2.513587 3.890693 2.984680 1.514196 4.572232 4.421684 4.096948 4.013022 0.000000 6.535036 6.781123 8.235537 6.646563 5.906809 8.929629 8.653849 7.590601 7.287817 4.398542 0.000000 5.046137 5.271800 6.715922 5.245129 4.376945 7.407135 7.159723 6.245062 5.987900 2.867916 1.530643 0.000000 3.560348 3.156347 4.558967 3.205596 2.578571 5.558689 4.912348 4.543796 3.744646 1.417346 3.869443 2.466228 0.000000 2.936825 3.665099 4.952771 4.113068 2.513867 5.289757 5.551240 4.919000 5.304911 1.418755 3.871164 2.464019 2.437153 0.000000 4.725641 4.531120 5.960910 4.410530 3.863870 6.899526 6.302934 5.622444 4.876414 2.456951 2.564166 1.417206 1.412468 2.811264 0.000000 4.279841 4.892913 6.262225 5.096549 3.819939 6.680208 6.811761 5.915243 6.144917 2.457331 2.573660 1.421212 2.815013 1.408278 2.431050 0.000000 7.344311 7.448538 8.931756 7.134595 6.663625 9.488086 9.567110 7.811049 7.895092 5.182808 1.551893 2.551969 4.840002 4.465265 3.659134 3.145959 0.000000 6.970665 7.658397 9.030296 7.769339 6.596554 9.648340 9.276992 8.776903 8.447643 5.169215 1.552778 2.546621 4.796427 4.471492 3.604736 3.176120 2.555798 0.000000 3.877192 2.085832 1.106369 2.499107 3.363962 2.159966 2.154457 2.772602 2.708168 4.594842 8.792654 7.305387 5.064951 5.728026 6.445642 6.971002 9.425542 9.712557 0.000000 3.835429 2.091881 3.457055 1.102313 2.572561 4.364549 4.478069 2.149890 2.160358 2.409593 5.617203 4.266016 2.470311 3.427569 3.495607 4.213742 6.051967 6.809553 3.565998 0.000000 3.524755 2.781648 2.202890 3.435226 3.428573 1.104465 3.530024 2.973176 4.522973 4.695079 8.892266 7.403827 5.722814 5.278411 6.991340 6.625093 9.275058 9.711988 2.514497 4.174555 0.000000 3.926511 3.485022 2.183921 4.428410 4.150509 1.106192 2.803251 4.300171 5.106746 5.627466 10.006315 8.479753 6.553349 6.374074 7.921007 7.769028 10.588898 10.704595 2.480169 5.325077 1.790675 0.000000 2.376887 2.848973 2.187562 4.104946 2.912275 1.100826 2.824300 4.256343 5.143942 4.342367 8.635849 7.126522 5.484512 4.861581 6.765227 6.269563 9.234943 9.201725 3.079853 4.708256 1.792178 1.796847 0.000000 3.939254 3.469047 2.183108 4.539323 4.104690 2.794265 1.105695 5.154752 4.596986 5.502142 9.758085 8.261413 6.012809 6.587882 7.405116 7.878126 10.658872 10.365213 2.484826 5.424244 3.804537 2.574591 3.153112 0.000000 2.416138 2.823885 2.190611 4.214383 2.846716 2.837947 1.101522 5.128235 4.606073 4.169928 8.330124 6.850136 4.796205 5.145342 6.124704 6.404468 9.307564 8.788396 3.079344 4.809366 3.852060 3.184870 2.649620 1.792842 0.000000 3.586860 2.751051 2.197864 3.658744 3.358314 3.528406 1.105148 4.732083 3.439892 4.458297 8.431557 6.993413 4.620663 5.734700 5.969549 6.867033 9.427911 9.093416 2.494926 4.379824 4.375876 3.804313 3.844739 1.791752 1.794595 0.000000 4.303171 2.758112 3.384660 2.199113 3.467090 3.426134 4.892100 1.104194 3.521543 3.962516 7.415051 6.074263 4.686246 4.494415 5.693281 5.522147 7.520031 8.538588 3.350958 2.495574 2.647207 4.280116 3.951760 5.532522 5.306446 5.272143 0.000000 5.526639 3.467735 4.121531 2.184341 4.454851 4.635462 5.498725 1.105440 2.789955 4.715154 7.685127 6.468003 4.937200 5.485462 5.836985 6.290576 7.765935 8.993278 3.674121 2.472975 4.013439 5.337344 5.358267 6.114786 6.138221 5.565540 1.790705 0.000000 4.883563 2.852666 2.847825 2.215380 4.075849 3.174429 4.286928 1.105232 2.843142 4.891459 8.622251 7.238275 5.379264 5.775163 6.556144 6.871171 8.895359 9.764640 2.247748 3.091367 2.613637 3.685268 4.090311 4.690750 5.028259 4.572794 1.791809 1.783760 0.000000 5.705810 3.472886 4.169419 2.186875 4.520042 5.383269 4.966466 2.796018 1.105249 4.644506 7.386984 6.221210 4.212691 5.837566 5.121520 6.510010 7.852863 8.672693 3.627377 2.486150 5.271591 6.009920 6.091453 5.651529 5.708598 4.514898 3.801909 2.570486 3.176142 0.000000 5.089272 2.852481 2.913045 2.209741 4.144940 4.222933 3.541877 2.836902 1.105391 4.816309 8.344057 7.006485 4.690319 6.120180 5.897832 7.077464 8.971899 9.455614 2.159151 3.096290 4.352779 4.635050 5.042218 4.036744 4.466376 3.139266 3.856879 3.165691 2.674035 1.783407 0.000000 4.682444 2.765233 3.474982 2.201641 3.607233 4.941495 3.792912 3.524975 1.104332 3.821872 6.889620 5.627026 3.274911 5.199331 4.375912 5.946001 7.681778 7.963101 3.253294 2.521201 5.179352 5.586759 5.462568 4.608694 4.408760 3.116745 4.373624 3.800638 3.862635 1.791126 1.787325 0.000000 7.071477 7.077522 8.532869 6.817820 6.338756 9.384139 8.882791 7.847698 7.232198 4.846273 1.108984 2.143349 4.007128 4.607314 2.596255 3.454604 2.163180 2.163475 9.001230 5.794222 9.382956 10.436498 9.179116 9.986121 8.637771 8.526371 7.819171 7.856316 8.868612 7.240914 8.303169 6.742838 0.000000 3.845979 2.987948 4.246549 2.937586 2.811281 5.479576 4.449623 4.430383 3.038172 2.181619 4.737090 3.452075 1.096180 3.434653 2.173602 3.910819 5.743039 5.671447 4.603773 2.451731 5.739904 6.376181 5.559862 5.515433 4.503114 3.951169 4.818313 4.802794 5.139467 3.556091 3.941240 2.348152 4.675556 0.000000 2.724628 3.865002 4.946351 4.506971 2.680176 4.958131 5.606363 5.079498 5.848241 2.167742 4.752537 3.457476 3.424428 1.095136 3.905710 2.180765 5.190681 5.190806 5.803720 3.996399 4.900780 6.019243 4.382344 6.557553 5.118924 5.990727 4.466828 5.754687 5.837769 6.448026 6.545009 5.864077 5.584940 4.333516 0.000000 5.645708 5.249716 6.636952 4.976220 4.746258 7.713262 6.881224 6.235568 5.136201 3.445764 2.761480 2.175569 2.173112 3.908239 1.097187 3.428052 3.903968 3.814024 7.014475 4.091907 7.833829 8.693845 7.656032 7.963775 6.777858 6.391307 6.447421 6.328246 7.148598 5.245703 6.166562 4.509566 2.327736 2.492685 5.002377 0.000000 4.967775 5.794991 7.109584 6.026869 4.678225 7.353951 7.695148 6.692658 7.159606 3.443126 2.783765 2.183944 3.911579 2.165531 3.430192 1.096669 3.003417 3.070594 7.854231 5.153350 7.235195 8.439041 6.855814 8.733111 7.222743 7.834484 6.165945 7.052192 7.649674 7.500543 8.078319 7.015455 3.838548 5.007363 2.500923 4.342024 0.000000 7.142411 7.459131 8.900703 7.259827 6.585575 9.281560 9.598250 7.814858 8.203851 5.179160 2.206003 2.844786 5.138310 4.207733 4.141531 2.908647 1.105860 2.830823 9.462513 6.213254 9.021006 10.387207 8.948664 10.669520 9.276382 9.585287 7.374306 7.845704 8.885273 8.236815 9.243698 8.076375 3.096031 6.139857 4.730989 4.620523 2.416153 0.000000 8.401714 8.523323 10.010288 8.178875 7.738250 10.589937 10.609338 8.858404 8.865244 6.245279 2.198635 3.509959 5.816458 5.532971 4.547034 4.178719 1.105861 2.789086 10.491705 7.088680 10.379860 11.689783 10.329806 11.706413 10.338938 10.429260 8.587189 8.758712 9.948542 8.767605 9.954393 8.612698 2.501685 6.668410 6.241439 4.606625 3.938565 1.786000 0.000000 7.373245 7.143586 8.641063 6.624535 6.543333 9.233899 9.394000 7.193265 7.335353 5.105487 2.207321 2.799853 4.698516 4.563073 3.619551 3.433926 1.104931 3.525006 9.020978 5.524652 8.939127 10.326699 9.102367 10.471450 9.258667 9.232532 6.954715 7.019990 8.293903 7.168292 8.422281 7.217375 2.519492 5.516421 5.324938 3.811963 3.490541 1.786425 1.792346 0.000000 6.722530 7.514233 8.814745 7.752544 6.425568 9.514456 8.880664 8.900285 8.323632 5.081517 2.207340 2.790774 4.620508 4.573580 3.523649 3.481214 3.524260 1.104754 9.528508 6.872093 9.702429 10.529316 9.044647 9.952790 8.343124 8.637504 8.741737 9.195103 9.828654 8.637498 9.284936 7.721790 2.518344 5.387015 5.325489 3.651036 3.589754 3.851957 3.801649 4.383117 0.000000 8.076095 8.708669 10.099250 8.740991 7.680818 10.734605 10.348171 9.724539 9.363693 6.234511 2.200361 3.506846 5.781145 5.538117 4.504457 4.201614 2.789601 1.105988 10.752006 7.748776 10.773778 11.795407 10.300145 11.439321 9.872890 10.127644 9.495609 9.868012 10.736394 9.512859 10.395234 8.866768 2.503821 6.607862 6.241316 4.532042 3.989715 3.162852 2.565684 3.803234 1.792554 0.000000 6.737311 7.672646 8.999073 7.904469 6.510579 9.447432 9.292792 8.812923 8.753612 5.160786 2.205832 2.836710 5.091692 4.210583 4.088276 2.938958 2.831999 1.105853 9.755335 6.977486 9.482978 10.505388 8.908637 10.359671 8.729310 9.238592 8.445645 9.104043 9.784709 9.048182 9.728147 8.350998 3.095707 6.066334 4.727269 4.538990 2.499685 2.658261 3.165743 3.852781 1.785295 1.787534 0.000000 C16H25NO 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 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,18,6,7,8,9,15,16,13,14,11,3,4,12,10,5,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:43O1NCCC3CCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s4;s5;;s11;s10;s10;s12s13;s12s14;s11;s11;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8573239 0.1924421 0.1794583 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= 12561 NPrTT= 62581 LenC2= 11169 LenP2D= 35473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.80D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.205542876564 -753.163300920151 0.042241956412 -753.422634586691 -0.259333666540 -752.536239760132 0.886394826559 -753.604631023388 -1.068391263256 -753.656231297575 -0.051600274187 -753.668778503907 -0.012547206333 -753.669331361432 -0.000552857525 -753.669521687347 -0.000190325914 -753.669535128943 -0.000013441596 -753.669789042281 -0.000253913338 -753.669788659510 0.000000382771 -753.669789371421 -0.000000711911 -753.669789478052 -0.000000106631 -753.669789544219 -0.000000066167 -753.669789546638 -0.000000002419 -753.669789546857 -0.000000000219 -753.669789546884 -0.000000000027 -753.669789546861 0.000000000022 -753.669789547 19 7.496331077799e+02 -4.432199304418e+03 1.588481033674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 939524096 MDV= 586480718 LenX= 586480718 LenY= 586427377 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038467. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.43D+02 9.05D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.27D+02 2.95D+00. 129 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.03D-01 4.61D-02. 129 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.95D-05 6.67D-04. 59 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 5.43D-09 9.35D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 4.55D-13 4.71D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.67D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 580 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.771 -3.694 162.317 -1.929 -12.378 149.097 378.108 -9.149 307.492 -6.352 -52.482 264.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3498.600S Sun Jan 7 08:19:53 2018 -18.71644 -14.02093 -9.98656 -9.94447 -9.93567 -9.91345 -9.91302 -9.91000 -9.90875 -9.90461 -9.90396 -9.90242 -9.89425 -9.89235 -9.88493 -9.88365 -9.87369 -9.87202 -0.92935 -0.84254 -0.78125 -0.72907 -0.71658 -0.69162 -0.67476 -0.66344 -0.62764 -0.61397 -0.60733 -0.58056 -0.55613 -0.54944 -0.53945 -0.50807 -0.48255 -0.45631 -0.43342 -0.41650 -0.41359 -0.39987 -0.39389 -0.39110 -0.38048 -0.37839 -0.37016 -0.36706 -0.36053 -0.35989 -0.35176 -0.34324 -0.34143 -0.33869 -0.33539 -0.32332 -0.31718 -0.31149 -0.30729 -0.30159 -0.29933 -0.29259 -0.28964 -0.28640 -0.28453 -0.28132 -0.22665 -0.21863 -0.19570 -0.18279 -0.05380 -0.03749 0.00309 0.06736 0.08310 0.08860 0.09253 0.09637 0.10637 0.10876 0.11033 0.11261 0.11529 0.11715 0.12271 0.12781 0.13361 0.13784 0.14417 0.14756 0.15210 0.15717 0.16051 0.16576 0.17050 0.17190 0.17941 0.18273 0.18746 0.19354 0.19409 0.20118 0.20290 0.20923 0.21028 0.21581 0.21802 0.22245 0.22551 0.23172 0.23925 0.25142 0.25793 0.26447 0.27561 0.27985 0.28180 0.28263 0.29635 0.29974 0.30598 0.30958 0.32167 0.32438 0.32956 0.33348 0.33692 0.34810 0.34973 0.35151 0.36298 0.36911 0.37955 0.38304 0.39321 0.39877 0.40514 0.40909 0.41766 0.42297 0.43025 0.43810 0.44127 0.44850 0.45159 0.45614 0.46563 0.47494 0.48983 0.49602 0.50734 0.52797 0.54634 0.55549 0.57413 0.58293 0.58781 0.59679 0.60970 0.63479 0.65970 0.68088 0.70441 0.71129 0.73372 0.74911 0.77397 0.80512 0.81868 0.86035 0.87142 0.89553 0.90599 0.91337 0.91877 0.93361 0.95264 0.95451 0.98040 0.99034 0.99463 1.00697 1.01102 1.04438 1.05628 1.06607 1.07756 1.08638 1.09577 1.10476 1.10862 1.11224 1.11676 1.12784 1.12972 1.13778 1.15924 1.16878 1.17954 1.19452 1.20287 1.22299 1.23602 1.25045 1.25492 1.29001 1.29587 1.31787 1.36700 1.41143 1.43466 1.49756 1.52955 1.75473 22.32880 22.49898 22.51420 22.54192 22.56360 22.58409 22.62082 22.62394 22.62768 22.63716 22.65947 22.66685 22.67485 22.68569 22.74056 22.79803 31.54120 41.59900 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 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C 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 H H H H H H H -0.290851 -0.174268 0.012864 -0.080265 0.134528 -0.706567 -0.710728 -0.683756 -0.672951 0.264499 -0.235542 0.556925 -0.340995 -0.405837 -0.479304 -0.400487 -0.694033 -0.688981 0.185299 0.249458 0.218452 0.203403 0.273320 0.206676 0.270573 0.210765 0.229622 0.216124 0.212623 0.217865 0.211353 0.219904 0.207930 0.235939 0.258079 0.234090 0.229913 0.211586 0.213295 0.225654 0.229033 0.211711 0.213082 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.290851 -0.174268 0.198163 0.169193 0.134528 -0.011392 -0.022714 -0.025386 -0.023829 0.264499 -0.027612 0.556925 -0.105056 -0.147758 -0.245214 -0.170574 -0.043498 -0.035155 0.00000 -1.77128091e-01 1.60794422e+00 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