Gaussian 09 GINC-KIMIK2030 CBGUSER 000246290 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:9,10,8,4,5,6,7,11,12,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17263.inp" -scrdir="/scratch/" chk=000246290.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 000246290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 11 12 6 8 9 13 7 8 10 14 7 11 15 12 16 17 18 10 19 20 21 22 1.4199 1.4199 1.1923 1.1923 1.5608 1.5554 1.5543 1.097 1.5608 1.5554 1.5543 1.097 1.5604 1.5167 1.1084 1.5167 1.1084 1.0981 1.0977 1.554 1.1016 1.0993 1.0993 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 11 5 5 5 6 6 12 4 4 4 5 5 17 4 4 4 10 10 19 5 5 5 9 9 21 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 8 9 13 9 13 13 8 10 14 10 14 14 7 11 15 11 15 15 6 12 16 12 16 16 5 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 2 6 6 3 7 7 111.7457 101.8614 106.9731 113.7781 101.5658 116.3813 114.7379 101.8615 106.973 113.7781 101.5657 116.3813 114.7379 103.3178 112.7033 111.8913 105.1041 113.4407 110.0831 103.3179 112.7037 111.8913 105.1041 113.4407 110.0827 94.2332 113.5227 114.3971 113.5228 114.3972 106.7196 103.4944 110.767 112.4965 111.4519 112.2367 106.5057 103.4943 112.4964 110.767 112.2366 111.452 106.5058 118.3763 109.0152 132.6071 118.3765 109.0153 132.607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 8 8 8 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 8 8 8 13 13 13 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 8 8 8 14 14 14 4 4 4 11 11 11 15 15 15 4 4 7 7 15 15 5 5 6 6 16 16 4 4 4 19 19 19 20 20 20 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 2 6 3 7 7 11 15 7 11 15 7 11 15 5 17 18 5 17 18 5 17 18 10 19 20 10 19 20 10 19 20 6 12 16 6 12 16 6 12 16 4 17 18 4 17 18 4 17 18 9 21 22 9 21 22 9 21 22 5 12 16 5 12 16 5 12 16 1 2 1 2 1 2 1 3 1 3 1 3 5 21 22 5 21 22 5 21 22 -179.0883 1.2761 179.085 -1.2754 -35.002 77.9092 -157.392 71.1569 -175.9319 -51.2331 -161.0662 -48.1551 76.5438 55.1078 173.0574 -64.126 -55.224 62.7256 -174.4577 179.4448 -62.6056 60.2111 -71.2814 169.165 50.0921 35.0875 -84.466 156.461 161.5055 41.952 -77.121 35.001 -77.9104 157.391 -71.1579 175.9308 51.2321 161.0653 48.154 -76.5447 -55.1074 -173.057 64.1263 55.2243 -62.7253 174.458 -179.4446 62.6058 -60.211 71.2808 -50.0925 -169.1656 -35.0883 -156.4616 84.4654 -161.5062 77.1205 -41.9525 0.0006 118.3414 -121.3486 -118.3397 0.0011 120.3111 121.3498 -120.3094 0.0006 -112.5537 67.8819 -0.7422 179.6934 121.7638 -57.8007 112.5521 -67.8788 0.7404 -179.6905 -121.7653 57.8038 0.0004 121.5486 -119.0823 119.0831 -119.3688 0.0004 -121.5478 0.0003 119.3695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4134 LenP2D= 15089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.18D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00641 0.00741 0.00927 0.01507 0.02184 0.02634 0.02905 0.03093 0.03351 0.04153 0.04176 0.04298 0.04300 0.04637 0.05036 0.05158 0.05215 0.05462 0.05513 0.05710 0.06153 0.06677 0.06777 0.06819 0.07199 0.07609 0.08195 0.09043 0.10090 0.10317 0.11573 0.16636 0.20409 0.21935 0.22169 0.23620 0.24021 0.24996 0.25404 0.26176 0.26726 0.27255 0.28514 0.29481 0.31253 0.32769 0.32839 0.33508 0.33508 0.33752 0.33764 0.33903 0.33915 0.34012 0.34047 0.39477 0.41431 0.92868 1.08772 RFO step: Lambda=-4.34089374D-06. 1 2 3 0.00089584 0.00000152 0.00000000 0.00001315 0.00001306 0.00001306 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.73691 2.73691 2.32882 2.32882 2.96212 2.94239 2.94642 2.07945 2.96213 2.94238 2.94643 2.07945 2.94950 2.88439 2.08465 2.88439 2.08465 2.08464 2.08736 2.97760 2.08667 2.08728 2.08728 2.08667 1.92077 1.77498 1.86562 1.97571 1.77267 2.04344 2.00454 1.77497 1.86562 1.97571 1.77267 2.04344 2.00454 1.80592 1.97101 1.94220 1.84028 2.00504 1.89783 1.80592 1.97101 1.94220 1.84028 2.00504 1.89783 1.65350 1.96376 1.99224 1.96377 1.99224 1.89215 1.80229 1.92240 1.95699 1.94101 1.96769 1.87417 1.80229 1.95698 1.92241 1.96768 1.94101 1.87418 2.10968 1.91165 2.26174 2.10968 1.91165 2.26174 3.13997 -0.01601 -3.13994 0.01601 -0.60553 1.37525 -2.76780 1.24580 -3.05661 -0.91647 -2.81303 -0.83225 1.30790 0.95672 2.99464 -1.12273 -0.96659 1.07132 -3.04604 3.11913 -1.12614 1.03968 -1.24325 2.96572 0.87976 0.60973 -1.46449 2.73274 2.83266 0.75844 -1.32752 0.60554 -1.37524 2.76780 -1.24580 3.05661 0.91646 2.81303 0.83225 -1.30789 -0.95672 -2.99463 1.12273 0.96659 -1.07132 3.04604 -3.11913 1.12615 -1.03968 1.24325 -0.87974 -2.96571 -0.60972 -2.73272 1.46451 -2.83266 1.32753 -0.75843 0.00000 2.07351 -2.12053 -2.07351 0.00000 2.08915 2.12053 -2.08914 0.00000 -1.95028 1.17529 0.00952 3.13508 2.16819 -0.98943 1.95028 -1.17532 -0.00952 -3.13512 -2.16819 0.98940 -0.00001 2.11576 -2.06128 2.06127 -2.10615 -0.00001 -2.11579 -0.00001 2.10612 0.00039 0.00039 0.00103 0.00103 0.00029 -0.00001 0.00001 0.00000 0.00029 -0.00001 0.00001 0.00000 -0.00003 -0.00015 -0.00006 -0.00015 -0.00006 0.00004 -0.00001 0.00015 0.00001 -0.00001 -0.00001 0.00001 -0.00017 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00008 -0.00001 0.00009 0.00004 -0.00002 -0.00001 -0.00007 -0.00001 0.00009 0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00021 0.00000 -0.00020 0.00021 0.00000 -0.00020 -0.00002 0.00004 0.00002 -0.00004 0.00001 0.00008 -0.00002 0.00002 0.00009 -0.00001 -0.00001 0.00006 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00008 0.00002 -0.00002 -0.00009 0.00001 0.00001 -0.00006 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 -0.00005 0.00000 -0.00002 0.00004 -0.00002 0.00005 0.00006 0.00013 0.00002 -0.00004 0.00002 -0.00005 -0.00006 -0.00013 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00044 0.00044 0.00086 0.00086 0.00018 0.00003 0.00022 0.00007 0.00018 0.00003 0.00022 0.00007 -0.00061 0.00062 -0.00009 0.00062 -0.00009 0.00021 0.00030 0.00031 0.00011 0.00025 0.00025 0.00011 -0.00116 0.00028 0.00012 -0.00022 0.00000 -0.00008 -0.00004 0.00028 0.00012 -0.00022 0.00000 -0.00008 -0.00004 -0.00001 0.00034 0.00000 -0.00015 -0.00012 -0.00006 -0.00001 0.00034 0.00000 -0.00015 -0.00012 -0.00006 -0.00031 -0.00017 0.00001 -0.00017 0.00001 0.00050 -0.00017 -0.00017 0.00002 -0.00011 0.00014 0.00027 -0.00017 0.00002 -0.00017 0.00014 -0.00011 0.00027 -0.00008 0.00068 -0.00078 -0.00008 0.00068 -0.00078 -0.00045 0.00109 0.00044 -0.00109 0.00000 -0.00003 0.00015 0.00015 0.00012 0.00030 0.00004 0.00001 0.00019 -0.00024 -0.00063 -0.00008 -0.00045 -0.00084 -0.00030 -0.00036 -0.00075 -0.00020 -0.00003 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-0.00018 0.00014 0.00002 -0.00066 -0.00068 -0.00018 -0.00068 -0.00018 0.00010 -0.00008 0.00089 0.00002 -0.00007 -0.00007 0.00002 -0.00122 0.00026 -0.00031 -0.00058 0.00006 0.00048 0.00010 0.00026 -0.00031 -0.00058 0.00006 0.00049 0.00010 0.00001 -0.00054 -0.00066 0.00019 0.00160 -0.00052 0.00001 -0.00054 -0.00066 0.00019 0.00160 -0.00052 0.00007 -0.00058 0.00007 -0.00058 0.00007 0.00079 -0.00019 0.00000 -0.00012 -0.00042 0.00005 0.00062 -0.00019 -0.00012 0.00000 0.00005 -0.00042 0.00062 0.00060 0.00040 -0.00097 0.00060 0.00040 -0.00097 -0.00377 -0.00163 0.00370 0.00164 0.00023 0.00022 -0.00134 0.00030 0.00030 -0.00127 -0.00021 -0.00022 -0.00178 -0.00044 -0.00123 -0.00057 -0.00021 -0.00100 -0.00034 -0.00069 -0.00148 -0.00083 -0.00017 0.00042 -0.00029 0.00004 0.00063 -0.00008 0.00076 0.00136 0.00064 -0.00025 -0.00024 0.00133 -0.00032 -0.00032 0.00125 0.00020 0.00020 0.00177 0.00044 0.00123 0.00058 0.00021 0.00100 0.00035 0.00069 0.00148 0.00083 0.00017 0.00029 -0.00042 -0.00005 0.00007 -0.00064 -0.00077 -0.00065 -0.00136 0.00001 -0.00050 -0.00009 0.00053 0.00002 0.00044 0.00011 -0.00041 0.00001 0.00110 0.00350 0.00097 0.00337 0.00271 0.00510 -0.00113 -0.00344 -0.00100 -0.00331 -0.00273 -0.00505 0.00000 -0.00023 0.00031 -0.00030 -0.00054 0.00000 0.00024 0.00000 0.00054 2.73812 2.73812 2.33017 2.33017 2.96312 2.94221 2.94656 2.07947 2.96313 2.94220 2.94656 2.07947 2.94884 2.88371 2.08447 2.88371 2.08447 2.08474 2.08727 2.97849 2.08668 2.08721 2.08721 2.08668 1.91956 1.77523 1.86531 1.97513 1.77273 2.04392 2.00465 1.77523 1.86531 1.97513 1.77274 2.04393 2.00465 1.80593 1.97046 1.94154 1.84047 2.00664 1.89731 1.80593 1.97047 1.94154 1.84047 2.00664 1.89731 1.65357 1.96318 1.99231 1.96319 1.99231 1.89294 1.80211 1.92240 1.95687 1.94059 1.96774 1.87480 1.80210 1.95687 1.92241 1.96774 1.94059 1.87480 2.11028 1.91205 2.26077 2.11028 1.91205 2.26077 3.13621 -0.01764 -3.13624 0.01765 -0.60530 1.37547 -2.76914 1.24610 -3.05631 -0.91773 -2.81324 -0.83246 1.30611 0.95629 2.99341 -1.12330 -0.96680 1.07032 -3.04638 3.11844 -1.12762 1.03886 -1.24342 2.96614 0.87947 0.60977 -1.46386 2.73266 2.83342 0.75979 -1.32687 0.60529 -1.37549 2.76912 -1.24612 3.05629 0.91772 2.81323 0.83245 -1.30612 -0.95628 -2.99340 1.12331 0.96680 -1.07032 3.04639 -3.11844 1.12763 -1.03885 1.24342 -0.87946 -2.96613 -0.60976 -2.73264 1.46387 -2.83343 1.32688 -0.75980 0.00001 2.07300 -2.12062 -2.07298 0.00002 2.08958 2.12064 -2.08955 0.00001 -1.94918 1.17878 0.01049 3.13845 2.17089 -0.98433 1.94915 -1.17876 -0.01052 -3.13843 -2.17092 0.98435 0.00000 2.11553 -2.06097 2.06096 -2.10669 -0.00001 -2.11555 -0.00001 2.10667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001028 0.000137 0.005444 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.457429e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 11 12 6 8 9 13 7 8 10 14 7 11 15 12 16 17 18 10 19 20 21 22 1.4483 1.4483 1.2324 1.2324 1.5675 1.557 1.5592 1.1004 1.5675 1.557 1.5592 1.1004 1.5608 1.5264 1.1031 1.5264 1.1031 1.1031 1.1046 1.5757 1.1042 1.1045 1.1045 1.1042 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 11 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 11 5 5 5 6 6 12 4 4 4 5 5 17 4 4 4 10 10 19 5 5 5 9 9 21 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 8 9 13 9 13 13 8 10 14 10 14 14 7 11 15 11 15 15 6 12 16 12 16 16 5 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 2 6 6 3 7 7 110.0522 101.6986 106.8922 113.1999 101.5663 117.0803 114.8518 101.6984 106.892 113.1997 101.5666 117.0805 114.8519 103.4714 112.9304 111.2798 105.4402 114.8802 108.7375 103.4714 112.9306 111.2797 105.4401 114.8801 108.7375 94.7383 112.5154 114.147 112.5156 114.1469 108.412 103.2638 110.1456 112.127 111.2115 112.7404 107.3821 103.2636 112.1269 110.1457 112.74 111.2117 107.3824 120.876 109.5296 129.5881 120.876 109.5297 129.5882 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002 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 12 12 11 11 8 8 8 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 8 8 8 13 13 13 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 8 8 8 14 14 14 4 4 4 11 11 11 15 15 15 4 4 7 7 15 15 5 5 6 6 16 16 4 4 4 19 19 19 20 20 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 2 6 3 7 7 11 15 7 11 15 7 11 15 5 17 18 5 17 18 5 17 18 10 19 20 10 19 20 10 19 20 6 12 16 6 12 16 6 12 16 4 17 18 4 17 18 4 17 18 9 21 22 9 21 22 9 21 22 5 12 16 5 12 16 5 12 16 1 2 1 2 1 2 1 3 1 3 1 3 5 21 22 5 21 22 5 21 179.9073 -0.9172 -179.9055 0.9173 -34.6944 78.7959 -158.583 71.379 -175.1307 -52.5096 -161.1746 -47.6842 74.9369 54.8163 171.58 -64.3274 -55.3816 61.3821 -174.5254 178.7133 -64.523 59.5695 -71.2328 169.9231 50.4067 34.9348 -83.9093 156.5743 162.2995 43.4554 -76.0611 34.6946 -78.7957 158.5831 -71.3789 175.1308 52.5095 161.1748 47.6845 -74.9368 -54.8162 -171.5798 64.3275 55.3814 -61.3821 174.5252 -178.713 64.5235 -59.5692 71.2333 -50.4056 -169.9225 -34.9341 -156.573 83.9101 -162.2994 76.0617 -43.4551 -0.0001 118.8032 -121.4977 -118.8032 0.0001 119.6992 121.4976 -119.6991 0.0 -111.7428 67.339 0.5454 179.6271 124.228 -56.6903 111.7426 -67.341 -0.5456 -179.6292 -124.2281 56.6883 -0.0004 121.2243 -118.1028 118.1018 -120.6735 -0.0006 -121.2256 -0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:9,10,8,4,5,6,7,11,12,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246574 0.000000 2.246573 4.465951 0.000000 3.467457 3.233377 4.542525 0.000000 3.467448 4.542523 3.233364 2.279434 0.000000 2.391636 2.484050 3.624790 1.560758 2.448012 0.000000 2.391636 3.624790 2.484050 2.448011 1.560759 1.560384 0.000000 3.391818 3.901588 3.901590 1.555418 1.555418 2.419351 2.419355 0.000000 4.697576 4.624816 5.322504 1.554307 2.440941 2.503634 2.948397 2.409278 0.000000 4.697575 5.322516 4.624800 2.440944 1.554306 2.948408 2.503632 2.409275 1.554040 0.000000 1.419922 1.192334 3.452571 2.561958 3.452840 1.516699 2.443059 3.076197 3.882864 4.327804 0.000000 1.419921 3.452571 1.192333 3.452856 2.561965 2.443059 1.516700 3.076222 4.327805 3.882866 2.350807 0.000000 3.921506 3.050302 5.352363 1.097033 3.328128 2.240570 3.432008 2.266983 2.246427 3.431833 2.791332 4.239544 0.000000 3.921489 5.352353 3.050280 3.328129 1.097034 3.432008 2.240572 2.266983 3.431833 2.246426 4.239522 2.791336 4.331320 0.000000 3.150638 2.862590 4.370505 2.225882 3.243684 1.108406 2.244857 3.395086 2.692040 3.323021 2.164134 3.228722 2.724664 4.242869 0.000000 3.150645 4.370508 2.862598 3.243674 2.225882 2.244857 1.108407 3.395086 3.322994 2.692031 3.228733 2.164130 4.242860 2.724672 2.442231 0.000000 4.436756 4.807872 4.807873 2.233493 2.233493 3.428824 3.428827 1.098091 2.691056 2.691051 4.101122 4.101148 2.687950 2.687952 4.317545 4.317544 0.000000 2.863400 3.526994 3.527007 2.243817 2.243818 2.725231 2.725239 1.097685 3.425324 3.425323 2.805720 2.805756 2.687091 2.687091 3.814248 3.814256 1.761888 0.000000 5.590455 5.333178 6.243504 2.200803 3.197267 3.474492 3.969161 2.858875 1.101582 2.209226 4.725129 5.279613 2.511223 4.065373 3.678812 4.392798 2.717951 3.883714 0.000000 5.055266 4.780374 5.788581 2.220754 3.220331 2.687385 3.308337 3.379426 1.099262 2.217289 4.116285 4.748981 2.738137 4.222799 2.403074 3.406148 3.774803 4.315392 1.763501 0.000000 5.055268 5.788601 4.780355 3.220336 2.220752 3.308357 2.687384 3.379424 2.217286 1.099260 4.748994 4.116280 4.222803 2.738132 3.406189 2.403065 3.774797 4.315392 2.956423 2.386032 0.000000 5.590450 6.243510 5.333161 3.197264 2.200803 3.969168 3.474492 2.858867 2.209227 1.101583 5.279603 4.725133 4.065365 2.511225 4.392823 3.678809 2.717939 3.883707 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-374.6484 -238.4507 -151.2719 0.0196 -9.2106 0.0094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:9,10,8,4,5,6,7,11,12,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334141 0.000000 2.334140 4.622530 0.000000 3.503998 3.235736 4.589218 0.000000 3.504004 4.589212 3.235758 2.291134 0.000000 2.430094 2.499173 3.668888 1.567488 2.456228 0.000000 2.430095 3.668889 2.499173 2.456224 1.567493 1.560808 0.000000 3.421667 3.938990 3.939010 1.557044 1.557042 2.423046 2.423045 0.000000 4.743577 4.622081 5.352323 1.559181 2.457871 2.511649 2.961033 2.414323 0.000000 4.743578 5.352314 4.622095 2.457873 1.559181 2.961031 2.511649 2.414326 1.575678 0.000000 1.448312 1.232360 3.534181 2.578971 3.476954 1.526351 2.456498 3.099646 3.901361 4.354372 0.000000 1.448312 3.534181 1.232360 3.476949 2.578979 2.456495 1.526351 3.099646 4.354372 3.901365 2.373533 0.000000 3.946379 3.020631 5.408853 1.100398 3.344978 2.242070 3.438644 2.279308 2.254786 3.456331 2.796819 4.261344 0.000000 3.946386 5.408847 3.020660 3.344980 1.100398 3.438647 2.242072 2.279309 3.456330 2.254788 4.261350 2.796827 4.355052 0.000000 3.186127 2.830454 4.417814 2.220150 3.260646 1.103148 2.258729 3.393247 2.697485 3.346392 2.151386 3.245963 2.702895 4.259761 0.000000 3.186129 4.417823 2.830445 3.260643 2.220153 2.258728 1.103148 3.393246 3.346395 2.697483 3.245966 2.151386 4.259759 2.702895 2.489043 0.000000 4.476499 4.848866 4.848896 2.226385 2.226387 3.430265 3.430267 1.103144 2.671017 2.671024 4.132376 4.132380 2.700356 2.700365 4.307802 4.307804 0.000000 2.877300 3.577323 3.577343 2.247581 2.247579 2.728575 2.728573 1.104581 3.435684 3.435686 2.826083 2.826081 2.697191 2.697190 3.810165 3.810162 1.790741 0.000000 5.627995 5.320763 6.268005 2.199147 3.205779 3.481627 3.978467 2.852374 1.104216 2.227348 4.740491 5.301766 2.517584 4.084143 3.685125 4.414851 2.680543 3.882354 0.000000 5.100934 4.756888 5.818851 2.224503 3.242685 2.692317 3.322763 3.386799 1.104542 2.246842 4.125564 4.773581 2.737522 4.251488 2.406743 3.440908 3.759921 4.325959 1.779896 0.000000 5.100922 5.818831 4.756888 3.242674 2.224502 3.322744 2.692305 3.386796 2.246838 1.104542 4.773565 4.125556 4.251477 2.737527 3.440886 2.406728 3.759928 4.325954 2.989594 2.429607 0.000000 5.628002 6.267999 5.320784 3.205790 2.199149 3.978470 3.481628 2.852388 2.227350 1.104216 5.301772 4.740497 4.084153 2.517587 4.414850 3.685120 2.680565 3.882367 2.374719 2.989593 1.779899 0.000000 1.4715897 0.9646114 0.6748419 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 4278 NPrTT= 22018 LenC2= 4128 LenP2D= 15047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.24D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 140 140 140 140 140 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.617781888427 -573.696836521322 -0.079054632894 -573.786555023040 -0.089718501718 -573.150423169779 0.636131853261 -573.859184467799 -0.708761298020 -573.905322406242 -0.046137938443 -573.913319629637 -0.007997223395 -573.914005874643 -0.000686245007 -573.914023590705 -0.000017716062 -573.913900047781 0.000123542924 -573.913900157866 -0.000000110085 -573.913900014681 0.000000143185 -573.913900630277 -0.000000615596 -573.913900672420 -0.000000042143 -573.913900673177 -0.000000000756 -573.913900673268 -0.000000000091 -573.913900673263 0.000000000005 -573.913900673 17 5.718080582745e+02 -2.813372120510e+03 9.311010312902e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34872531e+00 1.21816142e-04 -5.70180066e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012085757 -0.000000185 0.006611956 0.020514696 -0.068797095 0.009472246 0.020527972 0.068797079 0.009451643 -0.002337935 -0.002594805 0.002180429 -0.002338352 0.002596811 0.002182455 -0.005467116 -0.001258936 -0.004813091 -0.005464779 0.001258381 -0.004816168 0.000394755 -0.000000178 -0.002450707 -0.002371557 -0.007001241 0.000289903 -0.002371625 0.007001793 0.000288656 -0.019132712 0.047113663 -0.012376020 -0.019145492 -0.047114569 -0.012355576 0.000640490 -0.002528672 -0.000190833 0.000640980 0.002528013 -0.000191682 0.001108850 -0.000933636 0.004078608 0.001108200 0.000934371 0.004078261 -0.004666259 0.000000177 -0.000340051 0.005300867 -0.000000314 0.000818912 -0.000665172 -0.000745417 0.002152457 0.001151316 -0.002268378 -0.003111175 0.001151859 0.002267283 -0.003112671 -0.000664745 0.000745856 0.002152447 0.068797095 0.015839773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.921406675116 -573.922546093069 -0.001139417953 -573.922188561005 0.000357532063 -573.922594368083 -0.000405807078 -573.922612283955 -0.000017915872 -573.922613075907 -0.000000791951 -573.922552076675 0.000060999231 -573.922552596064 -0.000000519389 -573.922552553973 0.000000042091 -573.922552605298 -0.000000051325 -573.922552610778 -0.000000005480 -573.922552611088 -0.000000000310 -573.922552611151 -0.000000000063 -573.922552611155 -0.000000000004 -573.922552611 14 5.712614238176e+02 -2.799144182809e+03 9.243369201266e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.833363 -18.790990 -18.790990 -10.052987 -10.052972 -9.950530 -9.950462 -9.936432 -9.936429 -9.917720 -9.917661 -9.917459 -1.043054 -0.999463 -0.958048 -0.833179 -0.728866 -0.698888 -0.660675 -0.625786 -0.573673 -0.553945 -0.515245 -0.507506 -0.487352 -0.462892 -0.433276 -0.426003 -0.413301 -0.398312 -0.391292 -0.387436 -0.374237 -0.345815 -0.339663 -0.334256 -0.323663 -0.318738 -0.315946 -0.309398 -0.294991 -0.290876 -0.263689 -0.239796 -0.088293 -0.066812 0.041261 0.070215 0.073184 0.079732 0.084551 0.092920 0.103145 0.103379 0.108261 0.108614 0.137493 0.150366 0.152288 0.165324 0.170135 0.193898 0.195672 0.197151 0.216311 0.221571 0.227517 0.257575 0.258244 0.262366 0.270679 0.275658 0.295378 0.303209 0.303797 0.343739 0.346401 0.361943 0.377509 0.390510 0.391346 0.407622 0.411821 0.415846 0.423281 0.435031 0.441134 0.453943 0.477214 0.477459 0.487196 0.493047 0.498980 0.543812 0.587247 0.607057 0.663445 0.685294 0.730998 0.738450 0.762516 0.763986 0.781948 0.817550 0.835660 0.861272 0.878041 0.899597 0.938617 0.964988 1.007026 1.027399 1.041498 1.063943 1.070828 1.099289 1.123527 1.165927 1.180249 1.198707 1.224200 1.243068 1.328658 1.440244 1.471086 1.645230 1.685875 1.687844 22.343672 22.434787 22.489306 22.576926 22.585896 22.609929 22.635358 22.641577 22.665574 41.478681 41.512669 41.517627 29.114615 29.116433 29.116415 15.955088 15.956622 15.956733 15.954942 15.958337 15.958717 15.958821 15.957168 15.956741 2.467276 2.700588 2.837538 1.324391 1.513235 1.535346 1.398926 1.912739 1.751920 1.445539 1.383513 1.334843 1.021920 1.086017 1.584231 2.079381 1.568572 1.430871 2.089291 1.703597 1.773360 1.547702 1.481995 1.250217 1.353343 1.579128 1.439991 1.459838 1.368933 2.454299 2.288629 2.502911 2.242997 2.266745 2.134472 1.263573 1.479855 1.678864 1.524219 1.131034 1.489245 1.270171 1.393757 1.478273 1.455289 1.131821 1.496059 1.699314 1.673952 1.348478 1.584943 1.787067 2.031152 1.638734 1.362516 1.815700 1.150611 1.600396 1.369185 1.433558 2.764408 1.437298 1.533128 1.513722 1.548526 1.712846 1.399526 2.665502 1.791214 1.641961 2.396964 1.984228 2.777814 2.037958 1.889090 1.800792 2.068771 2.016119 2.214665 3.229664 2.736572 2.135528 1.996320 1.624777 2.579990 1.779680 2.598585 2.364603 2.191832 2.654236 2.683999 2.513060 2.834635 2.742689 2.601439 2.951477 3.033659 3.045864 3.062403 3.157442 3.109862 3.065764 2.632871 2.663793 3.286640 2.851426 2.722468 2.790005 2.784362 2.796173 2.892057 2.956563 2.930747 5.070387 5.387349 5.136568 57.409815 57.407791 57.410279 57.412344 57.413484 57.414672 57.366464 57.372079 57.383906 105.849117 105.840576 105.843410 5.712614238176D+02 PT585.600S 2018-01-30T03:10:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C H H H H H H H H H H -0.193295 -0.126343 -0.126343 -0.184208 -0.184209 -0.253699 -0.253693 -0.532197 -0.473298 -0.473300 0.128025 0.128023 0.278382 0.278382 0.280968 0.280965 0.242775 0.261355 0.245419 0.215436 0.215436 0.245420 0.00000 -9.95053 -9.95046 -9.93643 -9.93643 -9.91772 -9.91766 -9.91746 -1.04305 -0.99946 -0.95805 -0.83318 -0.72887 -0.69889 -0.66068 -0.62579 -0.57367 -0.55394 -0.51524 -0.50751 -0.48735 -0.46289 -0.43328 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13253 0.85909 0.96607 0.89203 1.19270 0.99501 1.19665 0.37021 0.14566 0.45037 1.13256 0.85909 0.98445 0.84554 1.23867 1.09800 1.03266 0.37890 0.23600 0.35104 1.13256 0.85909 0.98445 0.84554 1.23864 1.09801 1.03267 0.37887 0.23601 0.35106 1.17440 0.81408 0.72736 0.59679 0.83426 0.92031 0.83815 0.02040 0.21765 0.03784 1.17440 0.81408 0.72736 0.59679 0.83426 0.92032 0.83814 0.02041 0.21768 0.03780 1.17430 0.81406 0.72504 0.60446 0.85747 0.86702 0.91546 0.06014 0.04775 0.18103 1.17430 0.81406 0.72504 0.60447 0.85746 0.86701 0.91548 0.06012 0.04772 0.18108 1.17431 0.81418 0.72143 0.65335 0.93273 0.83510 0.88863 0.32679 0.07385 0.10339 1.17432 0.81422 0.72321 0.63970 0.87982 0.85455 0.91304 0.14560 0.10978 0.21372 1.17432 0.81422 0.72321 0.63970 0.87981 0.85455 0.91305 0.14559 0.10978 0.21372 1.17469 0.81382 0.80663 0.29199 0.86549 0.82052 0.73396 0.15010 0.03866 0.15606 1.17469 0.81382 0.80663 0.29199 0.86551 0.82051 0.73394 0.15009 0.03866 0.15607 0.51555 0.20712 0.51555 0.20712 0.51098 0.20622 0.51098 0.20622 0.51353 0.24747 0.51471 0.22558 0.51500 0.24252 0.51556 0.26966 0.51556 0.26966 0.51500 0.24252 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C H H H H H H H H H H -0.200332 -0.156890 -0.156890 -0.181233 -0.181232 -0.246731 -0.246735 -0.523739 -0.467960 -0.467958 0.148086 0.148086 0.277330 0.277329 0.282807 0.282807 0.239008 0.259716 0.242480 0.214786 0.214784 0.242480 0.00000 -2.34371351e+00 1.32877586e-04 -5.54148152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9571 0.0003 -1.4085 6.1214 -78.4230 -81.3562 -65.1201 -0.0007 -2.9157 0.0025 -3.4565 -6.3898 9.8463 -0.0007 -2.9157 0.0025 -15.1734 0.0054 -3.9938 -24.2472 -0.0035 -2.2331 6.5568 -0.0005 -2.3067 0.0043 -1284.1274 -834.2802 -234.6146 0.0068 -30.9588 0.0236 0.0522 -3.5663 0.0322 -381.9221 -239.9704 -156.1128 0.0210 -7.6717 0.0090 0 -573.9225526 5.65E-9 2.848E-4 -2.5698519,-4.7506449,7.3204968,-0.0005241,-2.1677358,0.0018779 C01 [X(C9H10O3)] -2.3437135 0.0001329 -0.5541482 @ 0.000397819 -0.000000064 0.000146203 0.000286213 -0.001011586 -0.000014849 0.000285854 0.001011623 -0.000013719 -0.000190840 -0.000022444 0.000299980 -0.000190880 0.000022240 0.000300010 0.000411858 0.000233068 -0.000367699 0.000411305 -0.000233170 -0.000366714 0.000067093 -0.000000033 -0.000003937 -0.000053961 -0.000253529 -0.000062849 -0.000054277 0.000253530 -0.000062567 -0.000672809 0.000656899 0.000008502 -0.000671956 -0.000656412 0.000005460 0.000034040 -0.000018167 -0.000046270 0.000033866 0.000018064 -0.000046076 -0.000031473 -0.000098404 0.000119648 -0.000031321 0.000098787 0.000119850 -0.000096425 -0.000000180 -0.000042974 -0.000003710 -0.000000066 -0.000026668 -0.000010530 0.000032237 0.000026858 0.000045383 0.000005473 0.000000429 0.000045402 -0.000005461 0.000000518 -0.000010652 -0.000032405 0.000026864 156.09449999999998 AuxInfo=1/0/N:9,10,8,4,5,6,7,11,12,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000246290 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:9,10,8,4,5,6,7,11,12,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17664.inp" -scrdir="/scratch/" chk=000246290-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 000246290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001011 0.000280 0.010970 0.002194 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.780287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.6233105665 140 328 140 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:9,10,8,4,5,6,7,11,12,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334142 0.000000 2.334140 4.622529 0.000000 3.503998 3.235736 4.589217 0.000000 3.504004 4.589212 3.235758 2.291134 0.000000 2.430094 2.499173 3.668887 1.567488 2.456228 0.000000 2.430095 3.668889 2.499173 2.456223 1.567493 1.560807 0.000000 3.421667 3.938990 3.939010 1.557043 1.557042 2.423046 2.423044 0.000000 4.743577 4.622081 5.352323 1.559181 2.457871 2.511649 2.961032 2.414322 0.000000 4.743579 5.352315 4.622095 2.457873 1.559182 2.961031 2.511649 2.414326 1.575678 0.000000 1.448312 1.232360 3.534180 2.578971 3.476954 1.526351 2.456497 3.099645 3.901362 4.354372 0.000000 1.448312 3.534181 1.232359 3.476949 2.578979 2.456495 1.526351 3.099646 4.354372 3.901365 2.373532 0.000000 3.946379 3.020632 5.408852 1.100398 3.344978 2.242071 3.438643 2.279308 2.254786 3.456332 2.796819 4.261344 0.000000 3.946387 5.408848 3.020660 3.344979 1.100398 3.438647 2.242072 2.279309 3.456330 2.254788 4.261350 2.796828 4.355052 0.000000 3.186127 2.830453 4.417813 2.220149 3.260647 1.103148 2.258728 3.393247 2.697486 3.346393 2.151385 3.245963 2.702894 4.259761 0.000000 3.186129 4.417822 2.830445 3.260642 2.220153 2.258727 1.103149 3.393246 3.346395 2.697483 3.245965 2.151386 4.259758 2.702895 2.489043 0.000000 4.476499 4.848866 4.848895 2.226385 2.226386 3.430265 3.430266 1.103144 2.671016 2.671025 4.132375 4.132380 2.700356 2.700364 4.307802 4.307804 0.000000 2.877301 3.577323 3.577343 2.247580 2.247579 2.728576 2.728573 1.104581 3.435684 3.435687 2.826083 2.826082 2.697191 2.697191 3.810165 3.810163 1.790740 0.000000 5.627995 5.320763 6.268004 2.199148 3.205779 3.481627 3.978466 2.852374 1.104216 2.227349 4.740490 5.301766 2.517584 4.084143 3.685125 4.414851 2.680544 3.882354 0.000000 5.100934 4.756887 5.818851 2.224503 3.242685 2.692317 3.322762 3.386798 1.104542 2.246843 4.125564 4.773581 2.737521 4.251488 2.406743 3.440908 3.759921 4.325958 1.779895 0.000000 5.100922 5.818831 4.756888 3.242673 2.224502 3.322744 2.692306 3.386796 2.246837 1.104541 4.773564 4.125556 4.251477 2.737527 3.440886 2.406728 3.759928 4.325954 2.989594 2.429607 0.000000 5.628003 6.267999 5.320784 3.205790 2.199149 3.978470 3.481628 2.852388 2.227350 1.104216 5.301772 4.740498 4.084153 2.517587 4.414851 3.685121 2.680565 3.882367 2.374719 2.989593 1.779899 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:9,10,8,4,5,6,7,11,12,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:22OO1O1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4715900 0.9646113 0.6748419 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= 4278 NPrTT= 22018 LenC2= 4128 LenP2D= 15047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.24D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.620199087971 -573.684109092532 -0.063910004561 -573.763336390197 -0.079227297664 -573.117621522220 0.645714867976 -573.877241039121 -0.759619516901 -573.893975506256 -0.016734467136 -573.921154775160 -0.027179268904 -573.922646841324 -0.001492066164 -573.922687648835 -0.000040807511 -573.922546869966 0.000140778870 -573.922547123408 -0.000000253442 -573.922547196328 -0.000000072920 -573.922547343175 -0.000000146847 -573.922547401577 -0.000000058402 -573.922547403781 -0.000000002204 -573.922547403866 -0.000000000085 -573.922547403861 0.000000000004 -573.922547404 17 5.712614362793e+02 -2.799144222901e+03 9.243369286517e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121490. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 1.60D+02 8.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 9.40D+01 2.40D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 3.82D-01 1.09D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 1.41D-04 1.43D-03. 44 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 2.12D-08 1.61D-05. 6 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 3.39D-12 2.50D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 6.17D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.319 0.000 106.255 -2.321 0.000 73.525 158.517 0.000 214.857 -6.749 0.000 125.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT852.200S 2018-01-30T03:13:46.000+01:00 -18.83336 -18.79099 -18.79099 -10.05299 -10.05297 -9.95053 -9.95046 -9.93643 -9.93643 -9.91772 -9.91766 -9.91746 -1.04305 -0.99946 -0.95805 -0.83318 -0.72887 -0.69889 -0.66068 -0.62579 -0.57367 -0.55395 -0.51524 -0.50751 -0.48735 -0.46289 -0.43328 -0.42600 -0.41330 -0.39831 -0.39129 -0.38744 -0.37424 -0.34582 -0.33966 -0.33426 -0.32367 -0.31874 -0.31595 -0.30940 -0.29499 -0.29088 -0.26369 -0.23980 -0.08829 -0.06682 0.04126 0.07021 0.07318 0.07973 0.08455 0.09292 0.10315 0.10338 0.10826 0.10861 0.13749 0.15037 0.15229 0.16532 0.17014 0.19390 0.19567 0.19715 0.21631 0.22157 0.22752 0.25757 0.25825 0.26237 0.27066 0.27566 0.29538 0.30321 0.30380 0.34374 0.34640 0.36194 0.37751 0.39051 0.39134 0.40762 0.41182 0.41584 0.42328 0.43503 0.44113 0.45394 0.47722 0.47746 0.48719 0.49305 0.49898 0.54381 0.58724 0.60706 0.66345 0.68529 0.73100 0.73844 0.76252 0.76399 0.78195 0.81755 0.83567 0.86127 0.87804 0.89960 0.93862 0.96498 1.00703 1.02740 1.04150 1.06394 1.07083 1.09929 1.12353 1.16593 1.18025 1.19871 1.22420 1.24306 1.32866 1.44024 1.47109 1.64523 1.68587 1.68785 22.34367 22.43479 22.48931 22.57693 22.58590 22.60993 22.63536 22.64158 22.66557 41.47868 41.51267 41.51763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C H H H H H H H H H H -0.200327 -0.156891 -0.156891 -0.181233 -0.181232 -0.246740 -0.246742 -0.523752 -0.467951 -0.467948 0.148079 0.148078 0.277330 0.277329 0.282817 0.282816 0.239020 0.259718 0.242474 0.214786 0.214785 0.242475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.200327 -0.156891 -0.156891 0.096097 0.096097 0.036077 0.036074 -0.025014 -0.010691 -0.010688 0.148079 0.148078 0.00000 2.35083350e+00 -8.73308819e-06 -5.23023895e-01 1.01319437e+02 1.23202573e-04 1.06254800e+02 -2.32069779e+00 4.88723427e-05 7.35250810e+01 -24.9096 -20.3598 0.0005 0.0006 0.0008 22.2918 67.8331 128.1163 169.6384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.0999 128.1163 169.6102 178.6298 260.9721 309.2173 402.1861 456.8799 465.9748 548.1808 573.2785 618.9977 623.8920 721.0207 768.4738 782.9136 790.6755 819.5283 819.5830 864.8627 883.3168 915.8616 924.5678 932.9872 959.4464 964.9300 1014.7549 1035.6088 1053.3738 1066.5933 1101.2031 1108.1618 1138.4841 1142.3274 1186.4380 1193.9327 1206.6705 1243.7063 1247.0694 1265.1737 1272.2443 1290.6575 1297.1582 1303.4948 1314.4428 1469.0684 1478.8334 1499.5907 1699.3006 1767.7361 3004.8776 3017.4931 3021.6444 3046.3371 3058.8385 3059.1511 3081.3866 3087.1383 3089.8621 3096.4294 4.1121 15.2560 5.0743 4.5675 1.8944 5.3237 4.9268 5.7639 2.0760 4.6187 12.1115 7.1875 6.1916 6.0753 2.6472 5.1194 2.8929 9.8414 2.3278 2.2708 2.4705 2.5303 3.5116 2.3186 2.1295 1.7285 1.5413 1.5350 1.7907 2.4591 1.9482 1.1674 2.1624 1.9892 1.6359 1.7423 1.1904 1.5771 1.3618 1.3727 1.3666 1.6505 1.4516 1.6085 1.5215 1.0790 1.0877 1.0975 12.9896 12.8095 1.0589 1.0616 1.0621 1.0854 1.1045 1.0871 1.1045 1.0882 1.1046 1.0936 0.0109 0.1475 0.0860 0.0859 0.0760 0.2999 0.4695 0.7089 0.2656 0.8177 2.3452 1.6226 1.4199 1.8609 0.9211 1.8488 1.0656 3.8944 0.9213 1.0008 1.1357 1.2505 1.7686 1.1891 1.1549 0.9482 0.9351 0.9699 1.1707 1.6483 1.3920 0.8446 1.6513 1.5293 1.3567 1.4633 1.0213 1.4373 1.2478 1.2946 1.3032 1.6199 1.4390 1.6102 1.5489 1.3719 1.4015 1.4541 22.0997 23.5839 5.6335 5.6954 5.7138 5.9348 6.0890 5.9943 6.1789 6.1106 6.2132 6.1780 0.1498 2.8357 5.3670 1.5859 1.9443 4.1227 5.6864 0.7738 0.9968 22.5784 2.6156 2.1946 5.4925 16.9256 0.0643 36.9541 0.1892 265.8014 10.5672 8.4447 7.0186 6.3593 1.4413 27.2036 2.0019 0.5206 7.2173 10.1333 1.0100 80.2347 64.7910 1.1507 112.6828 0.0234 15.4840 11.8452 0.0207 0.4017 0.8531 1.3021 0.3494 0.0717 4.3937 0.1150 4.2394 4.2379 16.7584 8.5733 477.4240 115.3319 29.1662 62.4611 9.4537 3.8809 0.7350 6.5604 34.4480 32.6447 34.2913 12.1520 8 8 8 6 6 6 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