Gaussian 09 GINC-KIMIK2019 CBGUSER 000281239 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.10986099999985 0 1 AuxInfo=1/0/N:13,14,9,10,19,17,18,15,16,11,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.1,15.1,19.4/rA:38P4OOOO1O1CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s4s6s7;s2;s3;s4;s11;s9;s10;s12;s12;s15;s16;s17s18;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23665.inp" -scrdir="/scratch/" chk=000281239.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 000281239 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 31 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 1 1 1 1 2 3 4 4 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 2 3 5 7 9 10 8 11 8 8 20 21 13 22 23 14 24 25 12 26 27 15 16 28 29 30 31 32 33 17 34 18 35 19 36 19 37 38 1.6357 1.6601 1.4717 1.8894 1.464 1.4538 1.3732 1.4639 1.2136 1.4779 1.1173 1.1144 1.5164 1.1058 1.1123 1.5175 1.1095 1.1086 1.5019 1.1069 1.1069 1.4017 1.4031 1.1015 1.0964 1.0956 1.0981 1.0996 1.0973 1.3982 1.0889 1.3966 1.094 1.3983 1.0886 1.3993 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 8 1 1 1 8 8 20 4 4 6 2 2 2 13 13 22 3 3 3 14 14 24 4 4 4 12 12 26 11 11 15 9 9 9 28 28 29 10 10 10 31 31 32 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 5 7 5 7 7 9 10 11 8 20 21 20 21 21 6 7 7 13 22 23 22 23 23 14 24 25 24 25 25 12 26 27 26 27 27 15 16 16 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 105.042 112.6037 107.8133 116.4698 96.1521 117.0049 118.2035 116.072 118.1311 112.4993 107.4533 108.6972 111.3503 110.7641 105.787 122.113 109.3233 128.5609 103.886 111.5581 105.8681 112.281 112.2871 110.6046 110.9997 100.8551 110.3147 112.0257 112.5393 109.5111 109.4781 100.9891 109.1416 113.7405 112.7035 110.0944 120.2707 119.836 119.8932 110.3791 111.9589 111.5104 106.435 107.8588 108.4823 111.3994 112.7459 110.982 107.1976 107.4941 106.7379 119.9133 120.2319 119.8542 119.9727 119.6383 120.386 120.1408 119.8461 120.013 120.104 119.8721 120.0239 119.9736 120.0208 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 7 2 5 7 2 2 2 3 3 3 5 5 5 1 1 1 1 1 1 11 11 8 8 8 1 1 20 20 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 26 26 27 27 11 11 16 16 11 11 15 15 12 12 34 34 12 12 35 35 15 15 36 36 16 16 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 9 9 9 10 10 10 8 8 11 11 11 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 10 10 10 8 20 21 8 20 21 8 20 21 13 22 23 14 24 25 6 7 12 26 27 4 6 4 6 4 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 16 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 -39.4314 -167.1532 62.2756 -95.249 30.0897 154.4122 28.0864 150.9955 -94.9577 136.0739 -101.017 13.0298 -100.0014 22.9076 136.9545 147.6805 26.5084 -93.8681 79.7297 -161.413 -45.7156 0.1878 179.6376 -87.236 152.5195 36.5515 96.5466 -84.0494 -24.1484 155.2555 -141.5747 37.8292 47.0057 -71.3671 166.8767 167.6923 49.3195 -72.4367 -66.9305 174.6967 52.9405 44.834 -75.7392 164.5752 -67.0603 172.3666 52.6809 169.0239 48.4508 -71.2349 -97.1332 82.9856 14.9803 -164.9009 141.1986 -38.6826 -179.3157 0.9722 0.5654 -179.1467 179.398 -1.2303 -0.4836 178.8881 -0.2428 179.8832 179.4703 -0.4037 0.0784 -179.9538 -179.2885 0.6793 -0.1628 179.9484 179.7109 -0.1779 0.2452 -179.866 -179.7226 0.1662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 228 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 10375 LenP2D= 32094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.91D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00190 0.00276 0.00362 0.00544 0.00585 0.00962 0.00985 0.01531 0.01856 0.02066 0.02085 0.02104 0.02105 0.02109 0.02112 0.02119 0.02122 0.02408 0.02594 0.04122 0.04579 0.05157 0.05478 0.05618 0.05656 0.05710 0.05734 0.05798 0.05816 0.05882 0.06863 0.07124 0.07313 0.09533 0.09947 0.10934 0.11844 0.11911 0.12948 0.13304 0.13453 0.13918 0.13999 0.15902 0.15926 0.15984 0.15999 0.16000 0.16001 0.16002 0.16010 0.16020 0.16032 0.16163 0.19357 0.20668 0.21531 0.21855 0.21994 0.22014 0.22173 0.22471 0.23115 0.23558 0.23700 0.24604 0.25400 0.25965 0.26093 0.29288 0.30656 0.30798 0.31868 0.32125 0.32464 0.32664 0.32731 0.32847 0.32957 0.33088 0.33276 0.33561 0.33755 0.33923 0.34000 0.34172 0.34253 0.34412 0.34932 0.34958 0.34977 0.35007 0.35082 0.35874 0.37672 0.38414 0.38942 0.41685 0.41873 0.42772 0.45256 0.45777 0.45800 0.46827 0.52394 0.68364 0.99624 RFO step: Lambda=-3.58603884D-09. 1 2 0.00069141 0.00000023 0.00000013 0.00000001 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 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 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 3.27496 3.30010 2.99954 3.57804 2.83172 2.82412 2.61886 2.86370 2.37221 2.86054 2.07984 2.07952 2.88313 2.09194 2.09013 2.89458 2.08346 2.09099 2.85636 2.07978 2.08455 2.67990 2.68189 2.08414 2.08487 2.09030 2.08651 2.08671 2.09051 2.66929 2.07293 2.66858 2.07083 2.67305 2.07039 2.67381 2.07047 2.07087 1.85870 1.94198 1.87058 2.01340 1.68792 2.06618 2.10759 2.05158 2.03719 1.98442 1.84308 1.84912 1.93965 1.91722 1.92725 2.17409 1.92674 2.18228 1.84661 1.90396 1.89427 1.95193 1.94532 1.91923 1.95204 1.80191 1.89709 1.95307 1.94382 1.91018 1.94146 1.78511 1.87650 1.96112 1.95704 1.93367 2.10035 2.10161 2.08122 1.92678 1.93476 1.91780 1.89338 1.89315 1.89710 1.93515 1.93941 1.91484 1.89823 1.88890 1.88593 2.10302 2.08659 2.09358 2.09944 2.08053 2.10315 2.09381 2.09395 2.09541 2.09710 2.09193 2.09415 2.09178 2.09523 2.09617 -0.83912 -3.04666 0.95256 -1.64515 0.51880 2.71504 0.82120 2.95222 -1.28602 2.73425 -1.41791 0.62703 -1.39128 0.73974 2.78468 2.98162 0.87908 -1.21193 1.41704 -2.76344 -0.73628 0.01905 -3.10966 -1.59893 2.58715 0.55000 1.58497 -1.54367 -0.49168 2.66287 -2.62968 0.52487 1.03458 -1.06395 3.12193 3.10555 1.00702 -1.09029 -1.02120 -3.11974 1.06615 0.97643 -1.13691 3.06186 -1.03569 3.13415 1.04974 3.10312 0.98978 -1.09464 -1.57189 1.57026 0.41766 -2.72338 2.60924 -0.53180 3.13843 -0.00034 -0.00371 3.14070 -3.13892 -0.01002 0.00322 3.13212 0.00237 3.13998 3.14114 -0.00444 -0.00140 -3.14044 -3.13014 0.01400 -0.00051 3.13866 -3.13812 0.00106 0.00003 -3.13914 3.13907 -0.00010 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00015 -0.00013 -0.00014 -0.00016 -0.00014 -0.00015 -0.00001 -0.00001 0.00000 -0.00019 -0.00021 -0.00020 -0.00017 -0.00014 0.00036 0.00033 0.00034 0.00011 0.00014 0.00014 0.00018 0.00010 0.00014 -0.00018 -0.00017 -0.00020 -0.00019 -0.00017 -0.00021 -0.00020 -0.00019 -0.00022 -0.00025 -0.00023 -0.00027 -0.00027 -0.00024 -0.00028 -0.00023 -0.00020 -0.00024 0.00090 0.00088 0.00090 0.00088 0.00092 0.00090 0.00002 -0.00002 0.00003 -0.00001 -0.00003 -0.00009 -0.00005 -0.00011 -0.00001 -0.00002 0.00003 0.00002 0.00004 0.00002 0.00010 0.00008 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 3.27491 3.30013 2.99960 3.57809 2.83170 2.82408 2.61886 2.86370 2.37218 2.86053 2.07983 2.07952 2.88313 2.09194 2.09013 2.89459 2.08346 2.09098 2.85635 2.07979 2.08455 2.67991 2.68188 2.08414 2.08488 2.09030 2.08652 2.08670 2.09050 2.66928 2.07292 2.66859 2.07083 2.67306 2.07039 2.67380 2.07047 2.07087 1.85868 1.94201 1.87063 2.01340 1.68795 2.06610 2.10757 2.05155 2.03712 1.98438 1.84304 1.84913 1.93970 1.91722 1.92725 2.17408 1.92675 2.18228 1.84661 1.90396 1.89428 1.95193 1.94531 1.91922 1.95205 1.80193 1.89711 1.95304 1.94381 1.91017 1.94145 1.78509 1.87650 1.96116 1.95703 1.93367 2.10035 2.10161 2.08123 1.92676 1.93479 1.91782 1.89337 1.89314 1.89710 1.93512 1.93942 1.91485 1.89822 1.88889 1.88594 2.10301 2.08659 2.09359 2.09944 2.08054 2.10314 2.09381 2.09396 2.09541 2.09709 2.09193 2.09416 2.09179 2.09522 2.09618 -0.83915 -3.04669 0.95258 -1.64532 0.51865 2.71482 0.82105 2.95208 -1.28616 2.73411 -1.41805 0.62689 -1.39144 0.73959 2.78453 2.98161 0.87908 -1.21193 1.41684 -2.76364 -0.73648 0.01887 -3.10980 -1.59856 2.58748 0.55034 1.58507 -1.54353 -0.49154 2.66305 -2.62958 0.52501 1.03440 -1.06412 3.12173 3.10536 1.00685 -1.09049 -1.02141 -3.11992 1.06593 0.97618 -1.13713 3.06159 -1.03596 3.13391 1.04945 3.10289 0.98958 -1.09488 -1.57099 1.57114 0.41855 -2.72250 2.61016 -0.53090 3.13845 -0.00037 -0.00367 3.14070 -3.13895 -0.01011 0.00317 3.13202 0.00236 3.13996 3.14117 -0.00442 -0.00137 -3.14042 -3.13005 0.01409 -0.00051 3.13865 -3.13811 0.00105 0.00002 -3.13914 3.13907 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.002747 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.285580e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 4 4 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 2 3 5 7 9 10 8 11 8 8 20 21 13 22 23 14 24 25 12 26 27 15 16 28 29 30 31 32 33 17 34 18 35 19 36 19 37 38 1.733 1.7463 1.5873 1.8934 1.4985 1.4945 1.3858 1.5154 1.2553 1.5137 1.1006 1.1004 1.5257 1.107 1.106 1.5317 1.1025 1.1065 1.5115 1.1006 1.1031 1.4181 1.4192 1.1029 1.1033 1.1061 1.1041 1.1042 1.1062 1.4125 1.0969 1.4122 1.0958 1.4145 1.0956 1.4149 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 8 1 1 1 8 8 20 4 4 6 2 2 2 13 13 22 3 3 3 14 14 24 4 4 4 12 12 26 11 11 15 9 9 9 28 28 29 10 10 10 31 31 32 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 5 7 5 7 7 9 10 11 8 20 21 20 21 21 6 7 7 13 22 23 22 23 23 14 24 25 24 25 25 12 26 27 26 27 27 15 16 16 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 106.4956 111.2674 107.1763 115.3591 96.7106 118.3835 120.7558 117.5469 116.7222 113.6987 105.6007 105.9466 111.1339 109.8485 110.4233 124.5663 110.3941 125.0352 105.8029 109.0891 108.5335 111.8375 111.4585 109.9636 111.8434 103.2419 108.6953 111.9025 111.3726 109.4452 111.2377 102.279 107.5157 112.3636 112.1302 110.7911 120.3411 120.4135 119.2454 110.3966 110.8535 109.882 108.4828 108.4697 108.696 110.8758 111.12 109.7121 108.7607 108.2257 108.0556 120.494 119.5526 119.9532 120.2888 119.2057 120.5015 119.9664 119.9748 120.0584 120.1548 119.859 119.986 119.8504 120.0476 120.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 7 2 5 7 2 2 2 3 3 3 5 5 5 1 1 1 1 1 1 11 11 8 8 8 1 1 20 20 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 26 26 27 27 11 11 16 16 11 11 15 15 12 12 34 34 12 12 35 35 15 15 36 36 16 16 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 9 9 9 10 10 10 8 8 11 11 11 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 9 9 10 10 10 8 20 21 8 20 21 8 20 21 13 22 23 14 24 25 6 7 12 26 27 4 6 4 6 4 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 16 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 -48.078 -174.5606 54.5778 -94.2603 29.7253 155.5606 47.0512 169.1495 -73.6836 156.6611 -81.2405 35.9263 -79.7146 42.3838 159.5506 170.834 50.3678 -69.4385 81.1902 -158.3332 -42.186 1.0913 -178.1705 -91.6118 148.2326 31.5129 90.8119 -88.4457 -28.1711 152.5713 -150.6696 30.0728 59.2771 -60.9598 178.8735 177.9348 57.6979 -62.4688 -58.5107 -178.7477 61.0856 55.9453 -65.14 175.4316 -59.3409 179.5738 60.1454 177.7956 56.7103 -62.7181 -90.0627 89.9691 23.9299 -156.0383 149.4982 -30.47 179.819 -0.0197 -0.2125 179.9489 -179.847 -0.574 0.1844 179.4575 0.136 179.9076 179.974 -0.2545 -0.0805 -179.934 -179.344 0.8024 -0.0294 179.832 -179.8008 0.0606 0.0019 -179.8594 179.8553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.10986099999985 AuxInfo=1/0/N:13,14,9,10,19,17,18,15,16,11,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.1,15.1,19.4/rA:38P4OOOO1O1CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s4s6s7;s2;s3;s4;s11;s9;s10;s12;s12;s15;s16;s17s18;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635711 0.000000 1.660082 2.615506 0.000000 3.506044 3.856572 4.805214 0.000000 1.471676 2.586861 2.664510 3.951780 0.000000 3.514320 3.243728 4.345850 2.265014 4.632243 0.000000 1.889407 2.852418 2.645375 2.326503 2.874168 2.427560 0.000000 2.809088 3.044931 3.842727 1.373154 3.736259 1.213642 1.477858 0.000000 2.661283 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9.853166 10.630285 9.860053 11.090033 0.000000 6.116835 6.035573 7.244955 3.408797 6.896678 2.678709 4.677171 3.303647 5.955977 8.676667 2.741168 2.175476 6.683742 9.313215 3.437786 1.095839 3.924134 2.183101 3.446186 5.114176 4.870747 6.677993 4.965479 9.224528 8.868953 3.764547 2.512480 6.260905 7.679903 6.936723 9.291277 8.973289 10.390094 4.342126 0.000000 8.790659 9.511408 9.892557 5.399313 8.887311 6.729962 7.278119 6.365016 9.982685 11.106266 4.718151 3.448685 10.990475 12.191597 2.177608 3.923959 1.095603 3.442152 2.180295 6.883962 7.807690 10.562862 9.181589 11.508810 10.891438 4.788159 5.549233 10.591837 11.806952 11.493870 12.498475 11.956424 13.107811 2.507614 5.019731 0.000000 8.289100 8.404661 9.210520 5.398929 9.075886 4.995417 6.607535 5.454143 8.217838 10.674053 4.718220 3.446845 9.007019 11.459172 3.919968 2.176061 3.441639 1.095648 2.179919 6.798240 6.644029 8.798323 7.164710 11.063026 10.880743 5.569538 4.810474 8.657038 10.039847 9.120663 11.388908 11.243659 12.529486 5.016913 2.513887 4.348042 0.000000 9.414334 9.882742 10.367718 6.158016 9.903305 6.635278 7.693627 6.674623 9.981659 11.744348 5.446080 3.934562 10.918541 12.737196 3.441104 3.443088 2.180389 2.181337 1.095857 7.537048 7.920787 10.530725 9.009265 12.083752 11.761630 5.951976 5.951285 10.558464 11.875972 11.189813 12.830542 12.554990 13.743573 4.347230 4.352544 2.512002 2.512130 0.000000 0.7608942 0.1335377 0.1234027 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= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 10221 LenP2D= 31288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.11D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1222.33335305723 -1222.20425312051 0.129099936717 -1222.67970581132 -0.475452690811 -1222.85376366674 -0.174057855420 -1222.90997241499 -0.056208748249 -1222.91701086047 -0.007038445477 -1222.91781982389 -0.000808963423 -1222.91814662376 -0.000326799871 -1222.91815654353 -0.000009919771 -1222.91825745151 -0.000100907981 -1222.91825599070 0.000001460817 -1222.91825812745 -0.000002136754 -1222.91825815897 -0.000000031525 -1222.91825821794 -0.000000058970 -1222.91825822106 -0.000000003120 -1222.91825822118 -0.000000000114 -1222.91825822124 -0.000000000065 -1222.91825822123 0.000000000013 -1222.91825822 18 1.219119736019e+03 -6.132883762369e+03 2.060651843232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05804045e-01 1.10052291e-01 1.10206521e+00 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 15 8 8 8 8 8 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 -0.062586456 0.014148437 0.077927743 0.004173735 0.029189442 -0.007989626 0.004888353 -0.011032043 0.023619442 0.008901366 -0.018914062 -0.010196884 0.029152020 -0.055804102 -0.113595653 -0.000969986 0.051324458 0.038122478 0.003816749 -0.025100979 0.012045728 -0.008524212 -0.035729138 -0.027603694 -0.005362344 0.023676074 0.005738678 0.013781271 -0.015049585 0.015279681 -0.001949021 0.007647121 -0.012740940 0.005864215 0.005489913 -0.008575001 0.003029607 0.007271792 0.000320355 0.007976132 0.005285070 -0.003952602 -0.000398834 -0.002503651 -0.005363026 0.006173482 0.007190964 0.007145573 -0.007324142 -0.006344199 -0.005094687 -0.001079272 0.002767431 0.009221269 -0.009117170 -0.001613122 0.005096956 0.004593046 0.010310156 -0.000831448 0.004050020 0.006940848 -0.007325133 -0.001085398 -0.000010943 -0.000843041 0.007424056 -0.000702443 0.004506487 0.006038081 0.000152650 -0.005601554 0.000426691 0.001340345 0.000977604 -0.005121779 0.004132951 0.002814836 -0.001165088 -0.001165118 0.000478200 -0.003097481 0.000577538 -0.000771544 0.004318721 -0.002976554 0.000928872 -0.000401141 0.003879820 0.005597971 -0.000865986 0.000484820 0.004814330 -0.002600028 0.000056494 -0.003772461 0.004806018 -0.003358383 0.000782256 0.001283511 -0.001019322 -0.004943582 -0.000089164 0.000974780 -0.000696714 -0.003700439 -0.002440166 -0.002061805 -0.000779823 0.001720543 0.004322361 -0.004479309 -0.000797838 0.002218575 0.113595653 0.018554242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1222.95619952711 -1222.95621482862 -0.000015301512 -1222.95621469350 0.000000135119 -1222.95621489451 -0.000000201008 -1222.95621490804 -0.000000013536 -1222.95621491462 -0.000000006577 -1222.95621491497 -0.000000000347 -1222.95621491499 -0.000000000017 -1222.95621491498 0.000000000002 -1222.95621491 9 1.217620205377e+03 -6.025080329058e+03 2.007887471312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 -76.492071 -18.817533 -18.789855 -18.785710 -18.774571 -18.740480 -10.047878 -9.964532 -9.956936 -9.952944 -9.941856 -9.924619 -9.915672 -9.915576 -9.914704 -9.913777 -9.912174 -9.893560 -9.890689 -6.462937 -4.679969 -4.679235 -4.677625 -1.019124 -0.958816 -0.942245 -0.922497 -0.873893 -0.786766 -0.733011 -0.706744 -0.688371 -0.685358 -0.682297 -0.639069 -0.587907 -0.563417 -0.555676 -0.549465 -0.522811 -0.506371 -0.475798 -0.467830 -0.452824 -0.445178 -0.436664 -0.423803 -0.422392 -0.414973 -0.408227 -0.399482 -0.388564 -0.382683 -0.381140 -0.371834 -0.367294 -0.361110 -0.351657 -0.344222 -0.337899 -0.333924 -0.326623 -0.322236 -0.318021 -0.314961 -0.302672 -0.301495 -0.283151 -0.268627 -0.253070 -0.249025 -0.242696 -0.236397 -0.234350 -0.233590 -0.230542 -0.074187 -0.056782 -0.045576 -0.026842 0.007321 0.036188 0.047357 0.056700 0.076604 0.088582 0.089973 0.092961 0.096479 0.104761 0.105866 0.115205 0.124536 0.127255 0.131313 0.135528 0.138127 0.148684 0.152600 0.157655 0.159891 0.164546 0.167371 0.173398 0.179326 0.180360 0.184558 0.188849 0.194064 0.197771 0.209544 0.217444 0.223485 0.243860 0.249543 0.253851 0.260917 0.268514 0.274428 0.277387 0.278420 0.280266 0.288170 0.290861 0.299877 0.304531 0.309982 0.314440 0.332227 0.337278 0.341155 0.346474 0.358451 0.361059 0.366491 0.371145 0.385182 0.387342 0.391420 0.395531 0.406132 0.413753 0.420118 0.428297 0.437713 0.451440 0.461933 0.475080 0.479137 0.488776 0.512505 0.520986 0.534496 0.575641 0.581458 0.603551 0.610580 0.617271 0.646995 0.653374 0.660934 0.669923 0.696821 0.719463 0.721535 0.753829 0.757726 0.762130 0.777813 0.794808 0.807616 0.824932 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74229 1.22725 0.95488 1.02606 1.03887 0.30523 1.83012 1.82769 1.83099 0.16545 0.16604 0.16459 0.56521 0.53065 0.57840 0.35252 0.27499 0.12247 1.13248 0.85932 0.93918 0.97004 1.28979 1.01417 1.08237 0.51862 0.33417 0.36789 1.13246 0.85936 0.93872 0.95531 1.05555 1.20334 1.13047 0.33815 0.45523 0.45804 1.13246 0.85920 0.95806 0.89300 1.09790 1.18825 1.11424 0.30674 0.38888 0.28943 1.13273 0.85902 0.96793 1.01053 1.19338 1.14983 0.96595 0.50515 0.46917 0.35373 1.13253 0.85916 0.97370 0.86537 1.18491 1.05636 1.13551 0.41973 0.24406 0.38416 1.17417 0.81415 0.70912 0.83235 0.85862 0.92764 0.93903 0.14632 0.21539 0.23014 1.17463 0.81401 0.80470 0.22707 0.80533 0.85881 0.77451 0.05600 0.04879 0.08146 1.17445 0.81423 0.74881 0.61953 0.97663 0.85849 0.73460 0.16281 0.06698 0.07575 1.17446 0.81425 0.74989 0.60181 0.71674 0.88141 0.96668 0.03890 0.12001 0.19362 1.17441 0.81406 0.74422 0.72270 0.80154 0.87442 0.91525 0.06726 0.17975 0.19205 1.17439 0.81405 0.75785 0.36818 0.87305 0.84712 0.87016 -0.09940 -0.00421 -0.06686 1.17423 0.81435 0.72745 0.67870 0.92280 0.86858 0.92455 0.21593 0.12832 0.20596 1.17424 0.81442 0.72852 0.67271 0.88681 0.89772 0.93292 0.14829 0.17101 0.22280 1.17441 0.81406 0.75520 0.54713 0.89366 0.83099 0.88050 0.07466 0.18310 0.22293 1.17441 0.81403 0.75526 0.56104 0.90646 0.83870 0.86063 0.11233 0.22000 0.12179 1.17442 0.81416 0.75605 0.52170 0.89924 0.84081 0.86400 0.09374 0.18670 0.07423 1.17442 0.81415 0.75622 0.52138 0.88914 0.83526 0.87935 0.01647 0.15418 0.18771 1.17443 0.81417 0.75733 0.53154 0.90884 0.82594 0.86287 0.15139 0.11486 0.08928 0.49868 0.19027 0.49830 0.20982 0.51411 0.26796 0.51219 0.23702 0.51493 0.25950 0.51062 0.24760 0.51372 0.25176 0.50854 0.24804 0.50791 0.25397 0.50870 0.26323 0.50680 0.28697 0.50897 0.27227 0.50793 0.24299 0.50666 0.27614 0.51532 0.24741 0.51239 0.22239 0.51571 0.25474 0.51561 0.25486 0.51562 0.25310 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 P O O O O O 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 1.296304 -0.508019 -0.526627 -0.228153 -0.607427 -0.255484 -0.846921 0.354700 -0.232276 -0.257758 -0.485657 0.465666 -0.660870 -0.649436 -0.376656 -0.364649 -0.225044 -0.228275 -0.230667 0.311045 0.291882 0.217934 0.250789 0.225572 0.241778 0.234518 0.243417 0.238120 0.228070 0.206228 0.218761 0.249080 0.217205 0.237272 0.265217 0.229546 0.229531 0.231285 0.00000 -3.39236663e-01 -1.14091146e-03 1.16976027e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8623 -0.0029 2.9732 3.0957 -96.6337 -117.5939 -121.9527 1.5943 11.3785 -0.9890 15.4264 -5.5338 -9.8926 1.5943 11.3785 -0.9890 -23.4778 65.4574 -61.5116 9.6058 -24.0875 26.0714 -37.5907 36.5882 -13.6404 -17.7081 -8466.0411 -1334.1586 -741.9396 272.1153 -337.5480 244.8716 -111.3198 -261.1167 -102.0258 -1713.9376 -1702.3273 -356.7174 40.0774 -55.9293 124.7310 0 -1222.9562149 5.124E-9 6.04E-6 11.4691531,-4.1142558,-7.3548973,1.1853428,8.4596118,-0.7352687 C01 [X(C13H19O5P1)] -0.3392367 -0.0011409 1.1697603 @ 0.000005930 0.000023199 0.000025696 -0.000001600 -0.000004010 0.000006042 0.000008097 -0.000004738 -0.000001875 -0.000002001 0.000005915 0.000000455 -0.000001105 -0.000012952 -0.000025005 0.000003303 -0.000014523 -0.000009581 -0.000012304 -0.000002462 0.000001839 -0.000004751 0.000016194 0.000002491 -0.000000564 -0.000012978 -0.000013884 -0.000014977 0.000003473 0.000002771 0.000004472 -0.000005475 0.000004323 -0.000001467 0.000003682 0.000004034 0.000002621 -0.000001757 0.000004596 0.000002657 -0.000006689 -0.000004376 0.000000180 -0.000004175 0.000003785 0.000002950 0.000003322 -0.000006026 0.000001971 0.000002992 -0.000000897 -0.000003084 0.000002631 0.000003186 0.000001290 0.000003885 0.000004148 0.000003850 -0.000000371 0.000000996 -0.000001279 -0.000001467 0.000000402 0.000000351 -0.000000077 -0.000003385 -0.000000426 0.000002236 0.000002301 0.000002575 -0.000003105 -0.000001250 -0.000000644 -0.000002358 0.000000222 -0.000000040 0.000003358 -0.000001257 0.000001059 -0.000000305 0.000002377 0.000001062 -0.000001982 -0.000003281 0.000002627 -0.000000069 -0.000002738 0.000001234 0.000000170 -0.000004031 -0.000000720 -0.000000964 -0.000000202 0.000000351 -0.000001922 -0.000001518 -0.000001471 -0.000001171 0.000000140 -0.000001509 0.000001993 0.000002086 0.000001713 0.000000856 0.000002197 -0.000001393 0.000002678 0.000002699 0.000001066 0.000003510 0.000000739 -0.000000025 0.000003456 0.000001783 267.10986099999985 AuxInfo=1/0/N:13,14,9,10,19,17,18,15,16,11,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.1,15.1,19.4/rA:38P4OOOO1O1CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s4s6s7;s2;s3;s4;s11;s9;s10;s12;s12;s15;s16;s17s18;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000281239 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H19O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.10986099999985 0 1 AuxInfo=1/0/N:13,14,9,10,19,17,18,15,16,11,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.1,15.1,19.4/rA:38P4OOOO1O1CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s4s6s7;s2;s3;s4;s11;s9;s10;s12;s12;s15;s16;s17s18;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7371.inp" -scrdir="/scratch/" chk=000281239-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281239 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 31 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.000292 0.000055 0.073236 0.027900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.299944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1576.6165030020 236 544 236 76 76 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 38 38 38 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 0 267.10986099999985 AuxInfo=1/0/N:13,14,9,10,19,17,18,15,16,11,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.1,15.1,19.4/rA:38P4OOOO1O1CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s4s6s7;s2;s3;s4;s11;s9;s10;s12;s12;s15;s16;s17s18;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.733036 0.000000 1.746338 2.787793 0.000000 3.515941 4.145098 4.909481 0.000000 1.587290 2.741984 2.818435 3.807603 0.000000 3.596960 3.411848 4.717697 2.338892 4.629191 0.000000 1.893419 2.920019 2.721673 2.382015 2.993642 2.459462 0.000000 2.860135 3.258409 4.082367 1.385842 3.712702 1.255317 1.513732 0.000000 2.811564 1.498482 3.248377 4.852263 4.134582 3.381921 3.403621 3.662404 0.000000 2.774360 3.664219 1.494459 6.128398 3.198396 6.125579 4.110660 5.449978 4.253466 0.000000 4.822317 5.090705 6.316740 1.515403 5.009044 2.797912 3.796979 2.470970 5.703649 7.530885 0.000000 5.954692 6.315254 7.261005 2.498120 6.277691 3.453198 4.571972 3.290951 6.723405 8.562742 1.511520 0.000000 4.065840 2.412131 4.571720 5.926570 5.118887 4.343826 4.830739 4.838217 1.525686 5.312702 6.522419 7.606946 0.000000 3.463092 3.644854 2.506609 6.978493 3.887201 6.654886 5.048344 6.195286 4.070321 1.531744 8.255639 9.398338 4.734510 0.000000 6.838006 7.428930 8.097694 3.347779 6.953308 4.763143 5.449589 4.381506 7.959679 9.324754 2.541937 1.418144 8.910620 10.289729 0.000000 6.476216 6.635626 7.631711 3.348660 7.089479 3.353499 4.946027 3.625568 6.728966 9.036346 2.543760 1.419196 7.554774 9.804582 2.447814 0.000000 8.019183 8.625740 9.148206 4.587579 8.238125 5.717130 6.473374 5.456209 9.020520 10.420986 3.841847 2.457514 9.995167 11.439722 1.412528 2.828361 0.000000 7.712126 7.951670 8.737716 4.586876 8.352630 4.607421 6.054548 4.868650 7.954500 10.163148 3.841283 2.455582 8.806683 11.004730 2.824323 1.412152 2.448515 0.000000 8.408431 8.857658 9.439983 5.097378 8.866654 5.654406 6.738626 5.660711 9.019858 10.807888 4.350223 2.838705 9.950580 11.769804 2.447878 2.450225 1.414516 1.414921 0.000000 2.432534 3.822206 3.049675 2.473639 3.090931 3.302527 1.100603 2.168887 4.447628 4.268812 3.974409 4.608838 5.881901 5.445823 5.220343 5.157436 6.202872 6.149205 6.616746 0.000000 2.437393 3.194910 2.629580 3.274342 3.813521 2.662372 1.100433 2.152556 3.205264 4.113874 4.575489 5.157080 4.704144 5.002757 6.091944 5.258493 6.967683 6.251090 7.039348 1.807634 0.000000 2.978171 2.134461 2.768441 5.479270 4.394034 4.098859 3.622492 4.244698 1.107010 3.677554 6.496094 7.437524 2.193099 3.461487 8.617195 7.418115 9.626977 8.569345 9.607168 4.567677 3.185035 0.000000 3.115761 2.126600 3.683565 4.318093 4.523297 2.489189 3.051469 3.021312 1.106048 4.923288 5.070731 5.928845 2.187627 4.987609 7.211561 5.783855 8.185401 6.959115 8.076833 4.147073 2.753361 1.812427 0.000000 3.628221 4.597095 2.050315 6.775377 4.133456 6.749101 4.623661 6.066145 4.981156 1.102518 8.232562 9.141055 6.099606 2.195840 9.847954 9.556240 10.855957 10.591544 11.202426 4.654442 4.448968 4.243229 5.561086 0.000000 2.854718 3.982668 2.125522 6.008601 2.699918 6.401846 4.281241 5.571032 4.880963 1.106502 7.401450 8.487609 5.912583 2.192241 9.132082 9.125122 10.278318 10.271606 10.804952 4.249821 4.539902 4.497775 5.522842 1.803369 0.000000 5.134245 5.488451 6.720100 2.053560 4.974197 3.749310 4.386470 3.252931 6.319638 7.793177 1.100575 2.182168 7.077277 8.519919 2.694687 3.438931 4.091311 4.614177 4.875990 4.421625 5.301913 7.127756 5.828832 8.546413 7.513191 0.000000 4.849879 4.731441 6.388383 2.125909 5.177286 2.427279 4.010122 2.553881 5.209078 7.618543 1.103097 2.181225 5.827242 8.156767 3.418331 2.717545 4.600859 4.105145 4.875351 4.458371 4.685681 6.113672 4.556370 8.384709 7.584690 1.813827 0.000000 4.350629 2.645441 5.210173 5.659180 5.218161 4.133817 5.020258 4.719302 2.171848 6.005954 6.025176 7.156090 1.102880 5.508835 8.477197 7.134549 9.590809 8.426188 9.569910 6.068894 5.072113 3.104599 2.524742 6.875601 6.460835 6.524686 5.217828 0.000000 4.271340 2.666705 4.631363 6.591198 5.127095 5.257875 5.395871 5.584279 2.177916 5.063825 7.263528 8.444236 1.103268 4.209415 9.699012 8.505371 10.843602 9.789419 10.885874 6.375309 5.326954 2.533072 3.105028 5.888296 5.638421 7.707152 6.615664 1.790260 0.000000 4.940153 3.390559 5.233905 6.638728 6.121997 4.781961 5.476787 5.452249 2.167750 6.010053 7.178560 8.125390 1.106142 5.395275 9.474491 7.888564 10.464150 9.052050 10.276809 6.553374 5.162309 2.550051 2.534978 6.673468 6.729151 7.835087 6.436340 1.792445 1.795305 0.000000 3.868207 3.772464 2.746330 7.301822 4.634636 6.632613 5.233360 6.345123 3.770224 2.184190 8.551658 9.622003 4.363483 1.104136 10.600718 9.872048 11.691722 11.034626 11.892641 5.759206 4.970332 2.955404 4.682428 2.548237 3.110010 8.939161 8.371009 5.287413 3.872248 4.827186 0.000000 3.185990 3.040791 2.821775 6.626059 3.441224 6.315721 4.960877 5.906265 3.681942 2.187348 7.786943 9.034090 4.144676 1.104237 9.966178 9.487811 11.183620 10.758784 11.547120 5.457964 5.078403 3.350206 4.678478 3.113609 2.529808 7.987293 7.605527 4.782606 3.527332 4.946591 1.795189 0.000000 4.439410 4.679616 3.456150 7.940910 4.610156 7.739169 6.052014 7.232682 5.142164 2.170969 9.229200 10.393545 5.684222 1.106249 11.231351 10.853513 12.394535 12.052634 12.776539 6.349314 6.032831 4.521677 6.084013 2.536704 2.547543 9.425158 9.162170 6.449424 5.034896 6.321051 1.790794 1.788951 0.000000 6.789871 7.506589 8.103598 3.417870 6.656907 5.248275 5.593064 4.662361 8.226177 9.213197 2.745158 2.179212 9.186642 10.209797 1.096946 3.441386 2.178487 3.921268 3.441797 5.238198 6.374555 8.880030 7.594722 9.765034 8.893031 2.471646 3.738017 8.745272 9.882526 9.853167 10.630286 9.860053 11.090033 0.000000 6.116835 6.035573 7.244955 3.408797 6.896679 2.678709 4.677171 3.303647 5.955977 8.676668 2.741168 2.175476 6.683742 9.313215 3.437787 1.095838 3.924134 2.183101 3.446186 5.114176 4.870746 6.677993 4.965479 9.224527 8.868953 3.764548 2.512481 6.260904 7.679903 6.936724 9.291278 8.973289 10.390094 4.342127 0.000000 8.790659 9.511408 9.892557 5.399313 8.887311 6.729961 7.278119 6.365016 9.982685 11.106266 4.718151 3.448685 10.990474 12.191597 2.177607 3.923959 1.095603 3.442151 2.180295 6.883961 7.807690 10.562862 9.181588 11.508809 10.891437 4.788159 5.549233 10.591836 11.806952 11.493870 12.498476 11.956424 13.107810 2.507614 5.019731 0.000000 8.289099 8.404660 9.210521 5.398928 9.075886 4.995416 6.607535 5.454143 8.217838 10.674053 4.718219 3.446845 9.007019 11.459172 3.919968 2.176061 3.441639 1.095648 2.179919 6.798240 6.644028 8.798323 7.164709 11.063025 10.880742 5.569538 4.810474 8.657037 10.039847 9.120663 11.388908 11.243658 12.529486 5.016913 2.513887 4.348042 0.000000 9.414333 9.882741 10.367717 6.158016 9.903305 6.635278 7.693627 6.674623 9.981659 11.744347 5.446080 3.934562 10.918541 12.737195 3.441104 3.443088 2.180389 2.181337 1.095858 7.537047 7.920787 10.530725 9.009265 12.083751 11.761630 5.951976 5.951285 10.558463 11.875972 11.189813 12.830542 12.554989 13.743572 4.347230 4.352544 2.512002 2.512130 0.000000 C13H19O5P 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 0 267.10986099999985 AuxInfo=1/0/N:13,14,9,10,19,17,18,15,16,11,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.1,15.1,19.4/rA:38P4OOOO1O1CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s4s6s7;s2;s3;s4;s11;s9;s10;s12;s12;s15;s16;s17s18;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7608944 0.1335377 0.1234027 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= 12246 NPrTT= 61181 LenC2= 10221 LenP2D= 31288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.11D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1222.35792621115 -1221.96009917031 0.397827040844 -1222.56278191523 -0.602682744924 -1222.78738523374 -0.224603318505 -1222.92294412938 -0.135558895644 -1222.95093198119 -0.027987851814 -1222.95448902163 -0.003557040432 -1222.95594167028 -0.001452648650 -1222.95601028832 -0.000068618045 -1222.95601391863 -0.000003630314 -1222.95628831393 -0.000274395296 -1222.95628702098 0.000001292948 -1222.95628910438 -0.000002083395 -1222.95628925816 -0.000000153777 -1222.95628934471 -0.000000086553 -1222.95628934883 -0.000000004121 -1222.95628934931 -0.000000000481 -1222.95628934941 -0.000000000101 -1222.95628934944 -0.000000000026 -1222.95628935 19 1.217619861269e+03 -6.025079712506e+03 2.007887058886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729756. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.81D+02 6.96D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.56D+02 3.81D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.70D-01 6.21D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.84D-04 8.00D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 73 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.06D-08 1.74D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.45D-12 9.95D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.96D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 539 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.397 -7.434 174.058 -12.026 -15.581 136.808 326.154 -19.039 345.362 -31.780 -63.911 270.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3337.800S 2018-03-23T21:20:40.000+01:00 -76.49208 -18.81754 -18.78985 -18.78573 -18.77458 -18.74050 -10.04789 -9.96453 -9.95693 -9.95295 -9.94186 -9.92463 -9.91567 -9.91557 -9.91470 -9.91378 -9.91218 -9.89356 -9.89069 -6.46295 -4.67998 -4.67924 -4.67763 -1.01912 -0.95882 -0.94225 -0.92250 -0.87390 -0.78677 -0.73301 -0.70674 -0.68837 -0.68536 -0.68230 -0.63907 -0.58791 -0.56342 -0.55568 -0.54947 -0.52281 -0.50637 -0.47580 -0.46783 -0.45283 -0.44518 -0.43666 -0.42380 -0.42240 -0.41497 -0.40823 -0.39949 -0.38856 -0.38268 -0.38114 -0.37184 -0.36729 -0.36111 -0.35166 -0.34422 -0.33790 -0.33393 -0.32663 -0.32224 -0.31802 -0.31496 -0.30267 -0.30150 -0.28316 -0.26863 -0.25307 -0.24903 -0.24270 -0.23641 -0.23435 -0.23360 -0.23055 -0.07418 -0.05678 -0.04559 -0.02686 0.00728 0.03617 0.04736 0.05670 0.07659 0.08857 0.08997 0.09295 0.09647 0.10476 0.10587 0.11518 0.12455 0.12725 0.13131 0.13553 0.13812 0.14869 0.15259 0.15766 0.15989 0.16454 0.16738 0.17337 0.17932 0.18037 0.18456 0.18885 0.19404 0.19774 0.20951 0.21745 0.22347 0.24383 0.24953 0.25385 0.26093 0.26852 0.27443 0.27740 0.27842 0.28027 0.28814 0.29085 0.29983 0.30449 0.30995 0.31444 0.33224 0.33727 0.34108 0.34646 0.35840 0.36105 0.36647 0.37114 0.38510 0.38733 0.39141 0.39553 0.40611 0.41371 0.42008 0.42828 0.43769 0.45145 0.46190 0.47505 0.47912 0.48879 0.51248 0.52101 0.53450 0.57564 0.58146 0.60352 0.61059 0.61723 0.64699 0.65337 0.66093 0.66991 0.69681 0.71946 0.72154 0.75381 0.75772 0.76211 0.77779 0.79478 0.80761 0.82492 0.84258 0.86028 0.87929 0.88744 0.89459 0.90455 0.90885 0.92816 0.93859 0.95242 0.97004 0.97970 0.98988 1.00200 1.01678 1.03225 1.04753 1.06081 1.06854 1.07958 1.08294 1.08548 1.08902 1.10503 1.13260 1.13409 1.15279 1.16828 1.19676 1.23601 1.25144 1.25709 1.29623 1.30683 1.33612 1.47784 1.52605 1.56540 1.66897 1.68723 1.77500 4.67243 4.71807 4.77581 6.26898 22.29213 22.39011 22.47351 22.49657 22.51133 22.54504 22.58620 22.59983 22.61336 22.62494 22.64544 22.66494 22.76710 41.44495 41.48082 41.50200 41.53075 41.54276 166.63613 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 P O O O O O 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 1.296125 -0.507966 -0.526655 -0.228105 -0.607315 -0.255365 -0.846944 0.354420 -0.232440 -0.257778 -0.485306 0.465617 -0.660761 -0.649312 -0.376730 -0.364761 -0.225029 -0.228280 -0.230665 0.311088 0.291913 0.217940 0.250814 0.225565 0.241787 0.234422 0.243385 0.238103 0.228048 0.206216 0.218741 0.249026 0.217184 0.237285 0.265343 0.229556 0.229555 0.231280 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 19 P O O O O O C C C C C C C C C C C C C 1.296125 -0.507966 -0.526655 -0.228105 -0.607315 -0.255365 -0.243943 0.354420 0.236313 0.209574 -0.007500 0.465617 0.011606 0.035639 -0.139445 -0.099418 0.004528 0.001275 0.000615 0.00000 2.63421759e-01 4.06390279e-01 -1.11733428e+00 2.33397056e+02 -7.43369974e+00 1.74058186e+02 -1.20263969e+01 -1.55814605e+01 1.36808101e+02 -23.8748 -0.0017 -0.0016 -0.0013 2.6365 6.0703 16.1319 21.3267 26.6661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.4129 21.1723 26.2627 30.7325 38.0239 46.4084 62.2561 64.5433 99.1204 111.3107 123.7202 140.3534 167.8094 184.6761 199.2378 226.8670 238.1658 242.7214 280.8293 311.2334 328.5587 346.9974 364.0524 404.0450 411.9396 413.9437 443.1104 486.6155 544.1430 584.6881 610.3327 617.9616 662.2366 678.3221 704.4974 744.3209 762.6296 792.4489 804.2829 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