Gaussian 09 GINC-KIMIK2020 CBGUSER 000244154 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:13,23,22,20,21,18,19,16,12,11,10,9,6,14,15,5,8,7,17,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:43OO1NNC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s8;s7;s6;s9;s1s11;s12s15;s2s4s10;s14;s14;s18;s19;s20s21;s1;s9;s9;s10;s10;s11;s12;s13;s13;s13;s16;s18;s19;s20;s21;s22;s4;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24165.inp" -scrdir="/scratch/" chk=000244154.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 000244154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 18 18 19 19 20 20 21 21 22 23 23 23 15 23 17 6 7 9 17 39 40 6 8 10 13 8 12 11 14 24 25 17 26 27 15 28 16 29 30 31 32 18 19 16 33 20 34 21 35 22 36 22 37 38 41 42 43 1.3808 1.447 1.2202 1.4082 1.4163 1.4724 1.3974 1.0086 1.0088 1.3989 1.4385 1.4798 1.4769 1.4362 1.409 1.409 1.5132 1.1176 1.117 1.5205 1.1141 1.1119 1.3865 1.0823 1.3792 1.0872 1.102 1.1039 1.1004 1.4019 1.4021 1.4293 1.0881 1.3981 1.0882 1.3972 1.0911 1.3982 1.0891 1.3989 1.0894 1.0886 1.0977 1.0938 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 15 6 6 7 17 17 39 6 6 8 3 3 5 3 3 8 5 5 7 3 3 3 14 14 24 5 5 5 17 17 26 8 8 15 7 7 16 6 6 6 30 30 31 9 9 18 1 1 11 12 12 15 2 2 4 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 1 1 1 41 41 42 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 7 9 9 39 40 40 8 10 10 5 13 13 8 12 12 7 11 11 14 24 25 24 25 25 17 26 27 26 27 27 15 28 28 16 29 29 30 31 32 31 32 32 18 19 19 11 16 16 15 33 33 4 10 10 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 41 42 43 42 43 43 117.7286 108.5876 125.8028 125.0708 121.204 119.0211 115.7916 107.826 126.3608 125.8126 108.9647 121.9925 129.0273 107.2952 130.8208 121.8638 107.2727 132.9649 119.76 112.5467 109.21 108.5609 109.3794 110.9741 105.9432 111.6839 110.9349 110.8608 108.4125 109.7429 104.9661 117.1064 119.9287 122.9591 118.0031 120.8506 121.1463 111.8486 111.346 112.1192 107.1636 107.7718 106.284 119.6293 120.4722 119.8897 125.5964 111.0571 123.3459 119.9186 121.8475 118.2338 120.0888 123.5689 116.2675 119.9211 120.4499 119.6289 119.9362 120.0697 119.9904 120.1886 119.8285 119.9828 120.1955 119.8023 120.0022 119.8683 120.0805 120.0512 101.8334 110.3674 110.3312 110.9952 111.0097 111.8775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 23 23 15 15 15 7 7 9 9 6 6 9 9 6 6 6 7 7 7 39 39 40 40 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 3 5 5 5 3 3 12 12 3 3 8 8 5 5 7 7 3 3 24 24 25 25 5 5 26 26 27 27 8 8 28 28 7 7 29 29 9 9 19 19 9 9 18 18 1 1 11 11 14 14 34 34 14 14 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 15 15 23 23 23 6 6 6 6 7 7 7 7 9 9 9 9 9 9 17 17 17 17 6 6 6 6 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 16 41 42 43 5 13 5 13 8 12 8 12 14 24 25 14 24 25 2 10 2 10 3 13 3 13 7 11 7 11 17 26 27 17 26 27 30 31 32 30 31 32 5 11 5 11 16 29 16 29 15 28 15 28 18 19 18 19 18 19 2 4 2 4 2 4 1 16 1 16 15 33 15 33 20 34 20 34 21 35 21 35 12 33 12 33 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 1.947 -178.3325 179.0343 61.1125 -63.0429 2.2914 -179.0182 174.1897 -7.1198 -2.3085 179.3378 -174.2806 7.3657 -73.4072 164.9161 49.839 97.1995 -24.4772 -139.5543 -166.2852 16.749 -9.6813 173.3529 -1.3441 -179.9144 178.3925 -0.1778 -0.091 179.3314 -179.8294 -0.407 -81.7599 39.3076 155.5189 97.9308 -141.0016 -24.7904 59.8709 179.7422 -61.3232 -121.7234 -1.8521 117.0825 1.4701 -178.043 -179.9968 0.4901 177.9703 -2.0913 -0.1789 179.7596 -179.9121 0.9409 -0.5475 -179.6945 129.2909 -51.7923 -109.1287 69.7881 7.4026 -173.6806 124.8473 -58.3036 2.3248 179.1739 -111.7956 65.0535 -179.9746 0.3376 -0.8557 179.4565 -0.0472 179.8565 -179.9854 -0.0818 178.6754 -1.2079 -0.2477 179.8689 -178.87 1.8284 0.0439 -179.2577 -179.7648 0.3281 -0.0369 -179.944 0.239 -179.8621 -179.8767 0.0222 0.1697 -179.7655 179.4718 -0.4634 -0.0259 179.8814 -179.9246 -0.0174 -0.179 179.9137 179.7561 -0.1512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 13853 LenP2D= 43661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.92D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00075 0.00476 0.00662 0.01014 0.01024 0.01072 0.01412 0.01476 0.01598 0.01645 0.01675 0.01738 0.01823 0.01886 0.01935 0.01948 0.01996 0.02048 0.02077 0.02089 0.02100 0.02108 0.02112 0.02114 0.02116 0.02120 0.02140 0.02165 0.02212 0.03167 0.03805 0.04692 0.04826 0.06009 0.06406 0.07233 0.07472 0.09995 0.10378 0.10578 0.10780 0.13542 0.14017 0.15240 0.15308 0.15975 0.15990 0.15998 0.16000 0.16000 0.16000 0.16001 0.16008 0.16023 0.16046 0.16057 0.16085 0.16164 0.16477 0.22001 0.22008 0.22161 0.22420 0.23108 0.23503 0.23831 0.24359 0.24436 0.24612 0.24761 0.24829 0.25100 0.25153 0.25326 0.25462 0.26969 0.30912 0.31384 0.31819 0.31925 0.32156 0.32325 0.32718 0.33256 0.33494 0.33671 0.33951 0.34364 0.34390 0.34649 0.34724 0.34886 0.34925 0.34973 0.35015 0.35035 0.35120 0.35209 0.35412 0.35641 0.36170 0.37726 0.39378 0.40540 0.41652 0.41702 0.41738 0.41908 0.43008 0.43670 0.44747 0.45301 0.45689 0.45837 0.45950 0.46209 0.46462 0.46937 0.47722 0.50120 0.51724 0.88812 RFO step: Lambda=-7.16477089D-09. 1 2 0.00113744 0.00000074 0.00000043 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.66407 2.76326 2.39460 2.66752 2.66060 2.77016 2.60884 1.92781 1.92605 2.65602 2.74584 2.84550 2.83778 2.71122 2.67155 2.68884 2.89633 2.09072 2.09087 2.92744 2.08862 2.09260 2.66465 2.06720 2.65423 2.06977 2.09050 2.08199 2.09389 2.67805 2.67618 2.70091 2.06722 2.66989 2.07478 2.67104 2.07032 2.67265 2.07079 2.67213 2.07070 2.07040 2.07886 2.09406 2.09408 2.04367 1.90021 2.19337 2.18882 2.10579 2.07421 2.10246 1.86823 2.21842 2.19633 1.90419 2.11371 2.26523 1.87799 2.28149 2.12371 1.87411 2.31647 2.09261 2.00376 1.87284 1.90746 1.91331 1.90779 1.85251 2.05051 1.94609 1.93353 1.84282 1.83915 1.83634 2.06108 2.09597 2.12613 2.05890 2.13143 2.09281 1.95246 1.92396 1.95616 1.88372 1.87376 1.87017 2.08485 2.11882 2.07920 2.17257 1.99098 2.11963 2.11042 2.11489 2.05787 2.14168 2.11664 2.02487 2.10494 2.08991 2.08833 2.09996 2.08747 2.09573 2.09506 2.09246 2.09563 2.10008 2.08881 2.09429 2.08709 2.09763 2.09845 1.83793 1.94460 1.94406 1.91397 1.91433 1.90783 -0.00156 3.14014 -3.13902 1.07034 -1.06507 0.00921 3.14043 3.11004 -0.04193 -0.00990 3.13195 -3.11086 0.03099 -1.35077 2.80118 0.79964 1.74349 -0.38774 -2.38929 3.10900 -0.03505 0.00822 -3.13583 -0.00474 -3.13477 -3.12552 0.02764 -0.00135 3.13844 3.11977 -0.02363 -1.80184 0.32813 2.36706 1.36430 -2.78892 -0.74999 0.98219 3.07828 -1.12348 -2.17216 -0.07607 2.00535 0.00690 -3.13317 -3.13493 0.00819 3.13351 -0.01835 -0.00779 3.12353 3.14004 -0.00364 -0.00354 3.13596 2.70430 -0.46455 -1.46972 1.64461 0.55407 -2.61479 -3.11972 0.02429 0.98119 -2.15798 -0.95709 2.18692 3.14059 -0.00112 0.00114 -3.14058 0.00301 3.14029 -3.12855 0.00873 3.10659 -0.03815 -0.00836 3.13008 -3.10931 0.03920 0.00511 -3.12957 -3.14029 0.00547 0.00141 -3.13601 0.00548 3.13962 -3.13296 0.00118 0.00101 -3.14053 3.13565 -0.00588 0.00072 3.13725 -3.13340 0.00312 -0.00395 -3.14047 3.13759 0.00106 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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 -0.00001 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 -0.00001 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 0.00001 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 0.00001 -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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0.00005 0.00009 0.00004 -0.00002 0.00002 -0.00003 0.00026 0.00022 0.00025 0.00040 0.00036 0.00039 0.00025 0.00018 0.00011 0.00004 -0.00020 -0.00014 -0.00002 0.00004 -0.00010 -0.00008 -0.00001 0.00002 -0.00065 -0.00064 -0.00071 -0.00070 -0.00070 -0.00068 0.00105 0.00118 0.00104 0.00117 0.00108 0.00121 0.00002 -0.00003 -0.00001 -0.00006 -0.00002 0.00004 -0.00007 -0.00002 -0.00004 -0.00003 -0.00005 -0.00004 0.00001 0.00007 0.00002 0.00008 0.00000 -0.00005 0.00004 -0.00001 0.00004 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00004 -0.00005 0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00008 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00015 0.00009 0.00003 0.00000 0.00006 -0.00006 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00005 -0.00003 0.00006 0.00000 0.00000 0.00002 -0.00011 -0.00005 0.00002 0.00006 0.00001 0.00010 -0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00005 0.00006 -0.00011 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00022 -0.00017 0.00018 0.00018 0.00019 0.00014 0.00010 -0.00006 -0.00010 -0.00023 -0.00003 -0.00002 0.00017 0.00060 0.00065 0.00061 0.00036 0.00041 0.00037 -0.00042 -0.00069 0.00015 -0.00012 0.00000 0.00004 0.00008 0.00012 -0.00014 -0.00013 -0.00021 -0.00020 0.00014 0.00009 0.00020 0.00023 0.00018 0.00029 0.00061 0.00064 0.00063 0.00056 0.00059 0.00058 0.00022 0.00022 0.00005 0.00005 -0.00025 -0.00015 -0.00003 0.00007 -0.00002 0.00004 -0.00001 0.00005 -0.00138 -0.00139 -0.00146 -0.00147 -0.00143 -0.00144 0.00163 0.00189 0.00172 0.00198 0.00158 0.00184 0.00001 -0.00003 -0.00005 -0.00009 -0.00001 0.00005 -0.00011 -0.00005 -0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00008 0.00003 0.00007 0.00001 -0.00005 0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 2.66407 2.76331 2.39457 2.66749 2.66062 2.77018 2.60886 1.92783 1.92604 2.65604 2.74583 2.84554 2.83780 2.71120 2.67155 2.68882 2.89632 2.09071 2.09087 2.92752 2.08863 2.09254 2.66464 2.06720 2.65423 2.06977 2.09050 2.08199 2.09389 2.67804 2.67619 2.70092 2.06722 2.66991 2.07477 2.67103 2.07033 2.67265 2.07079 2.67214 2.07070 2.07041 2.07886 2.09406 2.09407 2.04364 1.90020 2.19335 2.18884 2.10564 2.07430 2.10249 1.86822 2.21848 2.19627 1.90419 2.11375 2.26518 1.87799 2.28151 2.12369 1.87411 2.31643 2.09264 2.00371 1.87281 1.90752 1.91331 1.90779 1.85253 2.05040 1.94604 1.93355 1.84288 1.83916 1.83644 2.06107 2.09594 2.12617 2.05889 2.13147 2.09279 1.95248 1.92393 1.95615 1.88374 1.87374 1.87019 2.08490 2.11876 2.07921 2.17259 1.99097 2.11962 2.11043 2.11488 2.05786 2.14173 2.11670 2.02475 2.10494 2.08990 2.08834 2.09995 2.08748 2.09573 2.09506 2.09247 2.09563 2.10008 2.08882 2.09428 2.08710 2.09763 2.09844 1.83792 1.94458 1.94403 1.91398 1.91435 1.90785 -0.00178 3.13997 -3.13885 1.07053 -1.06488 0.00935 3.14053 3.10997 -0.04204 -0.01013 3.13192 -3.11088 0.03116 -1.35017 2.80184 0.80025 1.74385 -0.38733 -2.38891 3.10858 -0.03573 0.00836 -3.13595 -0.00474 -3.13472 -3.12544 0.02776 -0.00149 3.13831 3.11956 -0.02383 -1.80170 0.32823 2.36726 1.36453 -2.78873 -0.74970 0.98280 3.07892 -1.12285 -2.17160 -0.07548 2.00593 0.00712 -3.13295 -3.13488 0.00824 3.13326 -0.01850 -0.00782 3.12360 3.14002 -0.00360 -0.00355 3.13601 2.70292 -0.46595 -1.47118 1.64314 0.55264 -2.61622 -3.11809 0.02618 0.98291 -2.15600 -0.95551 2.18876 3.14061 -0.00115 0.00109 -3.14067 0.00300 3.14034 -3.12866 0.00868 3.10654 -0.03818 -0.00840 3.13007 -3.10927 0.03928 0.00514 -3.12950 -3.14029 0.00542 0.00146 -3.13602 0.00550 3.13963 -3.13296 0.00116 0.00101 -3.14052 3.13561 -0.00592 0.00072 3.13723 -3.13339 0.00312 -0.00396 -3.14046 3.13757 0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.005791 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.836642e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 18 18 19 19 20 20 21 21 22 23 23 23 15 23 17 6 7 9 17 39 40 6 8 10 13 8 12 11 14 24 25 17 26 27 15 28 16 29 30 31 32 18 19 16 33 20 34 21 35 22 36 22 37 38 41 42 43 1.4098 1.4623 1.2672 1.4116 1.4079 1.4659 1.3805 1.0202 1.0192 1.4055 1.453 1.5058 1.5017 1.4347 1.4137 1.4229 1.5327 1.1064 1.1064 1.5491 1.1052 1.1074 1.4101 1.0939 1.4046 1.0953 1.1062 1.1017 1.108 1.4172 1.4162 1.4293 1.0939 1.4128 1.0979 1.4135 1.0956 1.4143 1.0958 1.414 1.0958 1.0956 1.1001 1.1081 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 15 6 6 7 17 17 39 6 6 8 3 3 5 3 3 8 5 5 7 3 3 3 14 14 24 5 5 5 17 17 26 8 8 15 7 7 16 6 6 6 30 30 31 9 9 18 1 1 11 12 12 15 2 2 4 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 1 1 1 41 41 42 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 7 9 9 39 40 40 8 10 10 5 13 13 8 12 12 7 11 11 14 24 25 24 25 25 17 26 27 26 27 27 15 28 28 16 29 29 30 31 32 31 32 32 18 19 19 11 16 16 15 33 33 4 10 10 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 41 42 43 42 43 43 117.0935 108.8739 125.6708 125.4104 120.6529 118.8433 120.4621 107.0416 127.1062 125.8405 109.102 121.1067 129.788 107.6007 130.7198 121.6795 107.3787 132.7238 119.8974 114.8071 107.3058 109.2897 109.6246 109.3081 106.141 117.4853 111.5029 110.7833 105.586 105.3756 105.2143 118.0914 120.09 121.8185 117.9661 122.1221 119.9092 111.8677 110.2347 112.0799 107.9292 107.3587 107.1528 119.4531 121.3994 119.1294 124.4793 114.0746 121.4461 120.918 121.1741 117.9075 122.7093 121.2743 116.0162 120.6044 119.7428 119.6526 120.3186 119.6035 120.0767 120.0383 119.8893 120.071 120.3259 119.6801 119.9939 119.5816 120.1855 120.2322 105.3057 111.4171 111.3862 109.6625 109.6828 109.3104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 23 23 15 15 15 7 7 9 9 6 6 9 9 6 6 6 7 7 7 39 39 40 40 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 3 5 5 5 3 3 12 12 3 3 8 8 5 5 7 7 3 3 24 24 25 25 5 5 26 26 27 27 8 8 28 28 7 7 29 29 9 9 19 19 9 9 18 18 1 1 11 11 14 14 34 34 14 14 35 35 18 18 36 36 19 19 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 15 15 23 23 23 6 6 6 6 7 7 7 7 9 9 9 9 9 9 17 17 17 17 6 6 6 6 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 16 41 42 43 5 13 5 13 8 12 8 12 14 24 25 14 24 25 2 10 2 10 3 13 3 13 7 11 7 11 17 26 27 17 26 27 30 31 32 30 31 32 5 11 5 11 16 29 16 29 15 28 15 28 18 19 18 19 18 19 2 4 2 4 2 4 1 16 1 16 15 33 15 33 20 34 20 34 21 35 21 35 12 33 12 33 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 -0.0895 179.917 -179.8529 61.3261 -61.0239 0.5277 179.9331 178.192 -2.4026 -0.5675 179.4476 -178.2394 1.7757 -77.3932 160.4961 45.8159 99.8948 -22.2159 -136.8961 178.1327 -2.008 0.4708 -179.67 -0.2714 -179.6089 -179.0791 1.5834 -0.0773 179.8193 178.7497 -1.3537 -103.2377 18.8006 135.6224 78.1686 -159.7931 -42.9713 56.2753 176.3725 -64.3708 -124.4559 -4.3587 114.898 0.3951 -179.5173 -179.6183 0.4694 179.5368 -1.0515 -0.4464 178.9653 179.9113 -0.2088 -0.2026 179.6774 154.945 -26.617 -84.209 94.229 31.7457 -149.8163 -178.7469 1.3916 56.2181 -123.6433 -54.8371 125.3015 179.9428 -0.0642 0.065 -179.9419 0.1727 179.9256 -179.2525 0.5004 177.9947 -2.186 -0.4791 179.3403 -178.1501 2.246 0.2929 -179.311 -179.9256 0.3137 0.0807 -179.6801 0.314 179.8869 -179.5055 0.0673 0.0577 -179.939 179.6597 -0.337 0.0414 179.7511 -179.5306 0.179 -0.2263 -179.9358 179.7704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 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5.913529 5.927555 8.427082 8.922600 9.675524 6.942174 5.532620 7.215186 7.025407 8.899420 4.346564 4.350132 2.514268 2.513459 0.000000 5.325675 3.234467 3.686226 1.020153 2.411563 3.101991 3.520673 2.734708 4.911792 2.631230 3.266474 4.534835 3.963066 6.151830 4.307834 4.846148 2.093480 7.274140 6.488276 8.489606 7.824713 8.735236 5.473553 5.261935 4.933209 3.408109 3.408066 3.351272 5.369419 5.002416 4.008800 4.039696 5.826388 7.349041 5.894925 9.376410 8.286045 9.768951 0.000000 6.312500 2.562862 5.422101 1.019220 3.867939 4.660997 5.260471 4.311724 6.619959 3.425223 4.510933 6.215036 5.238028 7.840137 5.569624 6.332576 2.074194 8.908646 8.164759 10.112447 9.461546 10.364713 6.102402 6.993000 6.525996 4.045981 4.050369 4.210160 7.078776 6.325729 4.982551 5.234779 7.251305 8.929447 7.557839 10.966395 9.881696 11.377264 1.770247 0.000000 2.048812 7.382482 7.442282 6.696347 6.522777 7.655548 6.097448 5.365415 8.630162 6.763025 3.951804 5.728719 9.101185 9.399449 3.331535 4.430467 6.842076 10.794614 8.925284 11.653595 9.946176 11.271883 1.100086 8.444702 9.389962 7.814585 6.216709 3.675543 6.599900 9.696538 9.279907 9.657599 4.460677 11.304737 7.887871 12.722832 9.812579 12.094571 6.486138 7.017335 0.000000 2.132960 6.133804 6.412823 5.763232 5.209265 6.422222 5.183114 4.225313 7.705248 5.309232 2.862448 5.150793 7.805270 8.341264 2.773414 4.097018 5.610770 9.757942 7.749792 10.545878 8.719491 10.082664 1.108131 7.728327 8.478071 6.294258 4.620877 2.373739 6.143300 8.350433 7.885031 8.491978 4.498914 10.347749 6.673062 11.633506 8.530822 10.877839 5.627314 6.261087 1.805133 0.000000 2.132585 5.721968 6.403530 4.950413 5.205370 6.416229 5.176779 4.220908 7.703361 5.316753 2.859069 5.146813 7.797327 8.632413 2.770790 4.094305 5.174320 10.022382 8.326198 10.999145 9.478144 10.757945 1.108139 7.639575 8.320055 6.399626 4.905129 2.370172 6.143149 8.523441 7.894920 8.282888 4.499087 10.439244 7.321633 12.053143 9.481714 11.658573 4.821780 5.221578 1.805365 1.807779 0.000000 0.3548447 0.1583156 0.1217971 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= 260 260 260 260 260 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 15931 NPrTT= 81546 LenC2= 13748 LenP2D= 43253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.24D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 259 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -994.271354236977 -994.317635835120 -0.046281598143 -994.553423927386 -0.235788092265 -993.377669095270 1.175754832116 -994.546490202468 -1.168821107198 -994.674791703062 -0.128301500593 -994.677009504398 -0.002217801336 -994.677257492481 -0.000247988083 -994.677346055893 -0.000088563411 -994.677355559971 -0.000009504079 -994.677330244061 0.000025315911 -994.677330446725 -0.000000202664 -994.677330963988 -0.000000517263 -994.677331367501 -0.000000403513 -994.677331409679 -0.000000042178 -994.677331411461 -0.000000001782 -994.677331411623 -0.000000000162 -994.677331411639 -0.000000000016 -994.677331411659 -0.000000000020 -994.677331412 19 9.906544441463e+02 -6.013362927397e+03 2.179653476878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.95169435e-01 7.88141057e-01 -4.43542862e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006834419 0.011943031 -0.000295299 0.002737018 -0.067165780 0.010851214 -0.003557493 0.010877502 -0.001292537 0.008489256 0.006463022 0.002408341 0.009092047 0.010974828 -0.002672211 -0.005595035 0.009084907 -0.002904649 0.001385836 -0.011780335 -0.000145539 0.012222573 -0.004495772 -0.006940046 -0.006208310 -0.002726821 -0.009887117 0.001567970 -0.002609967 0.018202398 -0.001040117 -0.006346172 0.003431524 0.014183058 -0.012355994 -0.004027704 0.004727605 -0.012434905 0.004699454 -0.003842737 -0.004711386 -0.008682652 0.007768510 0.014934079 -0.011841728 -0.008024662 0.002576588 0.004172201 -0.016592982 0.045408019 -0.010063704 0.001086759 -0.002601563 -0.002258859 -0.005966329 0.005775759 0.001656476 0.009303594 -0.006544839 -0.000348813 -0.001036791 0.008043723 0.006511068 0.008766681 0.000973804 0.006122403 0.001143855 0.012684775 -0.006099318 -0.004276223 -0.005021927 0.005173175 0.000857897 0.005571231 0.004131526 -0.005901399 -0.000344509 -0.005651541 0.000034043 -0.000857126 -0.003707516 -0.007079283 -0.000421484 0.005182361 0.003813568 0.002931517 -0.003785667 0.003557808 -0.000106416 -0.000090061 -0.001031982 0.001973365 -0.000792627 0.001205890 -0.002302295 -0.004369555 -0.001082296 0.003207353 -0.000587860 -0.001178820 -0.004231460 -0.004226118 -0.002683626 0.001590047 0.000040326 0.003741347 -0.002893574 0.000049590 0.000177508 0.003254987 0.002828261 0.003869580 0.000494728 0.002933249 0.002668068 0.012499698 0.000257928 -0.005636693 -0.009993737 -0.002487876 -0.006637826 -0.001423328 0.005011372 -0.001036819 -0.003071524 0.008972966 -0.007156627 -0.006822051 0.000523164 0.067165780 0.009490942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.692139543894 -994.692148944940 -0.000009401045 -994.692148935576 0.000000009363 -994.692148971258 -0.000000035682 -994.692148987044 -0.000000015786 -994.692148988392 -0.000000001348 -994.692148988479 -0.000000000087 -994.692148988477 0.000000000002 -994.692148988 8 9.897151043817e+02 -5.965490749085e+03 2.156186129108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784164 -18.720634 -14.048863 -14.012655 -9.995837 -9.957801 -9.956189 -9.944670 -9.943319 -9.933773 -9.927705 -9.916546 -9.916236 -9.914703 -9.914208 -9.912076 -9.910278 -9.907859 -9.906941 -9.906885 -9.901831 -9.900861 -9.899725 -0.958952 -0.933153 -0.908606 -0.818757 -0.790641 -0.770339 -0.745274 -0.709029 -0.693212 -0.683147 -0.674087 -0.668196 -0.651065 -0.611805 -0.608379 -0.556569 -0.547276 -0.541059 -0.536362 -0.521658 -0.503837 -0.486043 -0.477138 -0.465792 -0.463585 -0.434359 -0.426840 -0.417642 -0.411731 -0.406301 -0.402715 -0.400269 -0.391920 -0.390968 -0.381095 -0.378088 -0.377329 -0.370809 -0.359923 -0.357382 -0.348553 -0.342942 -0.339993 -0.332444 -0.324290 -0.318882 -0.312538 -0.309011 -0.304865 -0.301219 -0.274844 -0.252090 -0.245029 -0.235226 -0.229929 -0.220011 -0.198075 -0.179027 -0.171879 -0.048981 -0.047308 -0.044653 -0.011540 -0.004257 0.017484 0.049321 0.062332 0.074021 0.075409 0.085610 0.088550 0.092255 0.096639 0.101131 0.113215 0.116443 0.120494 0.121722 0.125983 0.131234 0.134939 0.139067 0.145712 0.147695 0.154913 0.157190 0.161930 0.169788 0.172268 0.176612 0.179107 0.184097 0.191289 0.197021 0.200745 0.210411 0.218370 0.219937 0.224766 0.236307 0.237619 0.250108 0.253157 0.256743 0.262902 0.274075 0.274960 0.281107 0.286456 0.288905 0.293467 0.300782 0.303101 0.310252 0.320982 0.321269 0.333900 0.338056 0.340682 0.344605 0.348852 0.354651 0.355612 0.358795 0.364721 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13233 0.85936 0.94478 0.90390 1.03855 1.16101 1.22882 0.22307 0.37886 0.40026 1.13251 0.85921 0.97202 0.85644 1.12796 1.04293 1.20845 0.33897 0.34227 0.39315 1.15914 0.83103 0.81610 0.74066 1.00582 0.99330 1.09502 0.16620 0.13491 0.29115 1.15914 0.83127 0.82814 0.72020 1.04407 1.11806 0.97678 0.30278 0.43604 0.18926 1.17424 0.81393 0.73104 0.45147 0.88352 0.88181 0.86582 0.02233 -0.07156 0.13000 1.17438 0.81397 0.75544 0.35160 0.88922 0.84774 0.82076 0.03696 -0.03427 0.15194 1.17427 0.81388 0.75434 0.32900 0.85319 0.87539 0.88254 0.02152 -0.04597 0.11567 1.17429 0.81375 0.74425 0.48032 0.88656 0.90034 0.84091 -0.04665 -0.06503 0.09043 1.17425 0.81414 0.72733 0.71690 0.80185 0.97020 0.89074 0.08649 0.22520 0.14920 1.17420 0.81413 0.72083 0.69948 0.87687 0.91789 0.90911 0.12622 0.20028 0.20077 1.17425 0.81398 0.73676 0.57989 0.90723 0.88827 0.85732 0.21093 0.13931 0.26832 1.17432 0.81410 0.74574 0.52659 0.90352 0.89275 0.83802 0.15586 0.04671 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0.23728 0.50926 0.24714 0.50741 0.26059 0.51146 0.24043 0.51596 0.25529 0.51379 0.22127 0.51593 0.25562 0.51558 0.25380 0.51557 0.25294 0.48634 0.16162 0.48937 0.18715 0.51327 0.24426 0.51184 0.26823 0.51182 0.26787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270953 -0.273930 -0.233326 -0.605738 0.117401 0.192259 0.226170 0.180815 -0.556303 -0.639792 -0.576255 -0.327214 -0.793910 0.460176 0.315444 -0.370175 0.187832 -0.412926 -0.380409 -0.219839 -0.227370 -0.241481 -0.536551 0.239553 0.233673 0.243404 0.252339 0.258848 0.235549 0.256535 0.243605 0.231996 0.248107 0.228750 0.264935 0.228451 0.230623 0.231482 0.352043 0.323473 0.242468 0.219929 0.220313 0.00000 1.49645019e+00 1.97055997e-01 -1.07884818e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8036 0.5009 -2.7422 4.7157 -129.9025 -147.2356 -131.8265 -17.3830 6.6764 15.3372 6.4190 -10.9141 4.4950 -17.3830 6.6764 15.3372 103.0047 56.5514 -58.4206 66.8641 87.4050 -51.1318 40.1042 29.0993 -51.0989 -52.3837 -7222.3055 -3376.0135 -886.0793 -326.7742 507.0970 13.8733 277.4895 273.7076 217.7071 -2054.5510 -1450.0030 -695.0185 446.0439 188.0524 11.3249 0 -994.692149 6.926E-9 6.937E-6 4.7724019,-8.1143393,3.3419374,-12.9238045,4.9637122,11.4028102 C01 [X(C19H20N2O2)] 1.4964502 0.197056 -1.0788482 @ 0.000006622 0.000000281 0.000007899 0.000014056 0.000013103 -0.000018963 -0.000012003 -0.000006477 -0.000016781 0.000012017 -0.000007453 -0.000009473 0.000020084 0.000002357 0.000006841 -0.000007564 -0.000002727 -0.000018004 0.000009989 0.000009468 0.000016086 -0.000007685 0.000001961 0.000004392 0.000004986 0.000000287 0.000002872 -0.000001275 0.000003069 0.000011322 -0.000003548 -0.000003286 0.000000089 -0.000000309 -0.000001478 0.000001160 -0.000002092 0.000003342 -0.000006119 -0.000001439 0.000002649 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-0.000000426 -0.000001304 0.000007149 0.000000509 -0.000000329 0.000004788 0.000001604 0.000000585 0.000004889 288.2154999999998 AuxInfo=1/0/N:13,23,22,20,21,18,19,16,12,11,10,9,6,14,15,5,8,7,17,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:43OO1NNC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s8;s7;s6;s9;s1s11;s12s15;s2s4s10;s14;s14;s18;s19;s20s21;s1;s9;s9;s10;s10;s11;s12;s13;s13;s13;s16;s18;s19;s20;s21;s22;s4;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244154 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:13,23,22,20,21,18,19,16,12,11,10,9,6,14,15,5,8,7,17,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:43OO1NNC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s8;s7;s6;s9;s1s11;s12s15;s2s4s10;s14;s14;s18;s19;s20s21;s1;s9;s9;s10;s10;s11;s12;s13;s13;s13;s16;s18;s19;s20;s21;s22;s4;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30396.inp" -scrdir="/scratch/" chk=000244154-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 000244154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000057 0.086239 0.026389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.119760e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1824.8973274689 270 632 270 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:13,23,22,20,21,18,19,16,12,11,10,9,6,14,15,5,8,7,17,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:43OO1NNC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s8;s7;s6;s9;s1s11;s12s15;s2s4s10;s14;s14;s18;s19;s20s21;s1;s9;s9;s10;s10;s11;s12;s13;s13;s13;s16;s18;s19;s20;s21;s22;s4;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.914752 0.000000 5.597272 5.945844 0.000000 5.802583 2.324272 4.513539 0.000000 5.109425 3.777736 2.294901 2.851382 0.000000 6.033907 4.791339 1.411590 3.699903 1.405507 0.000000 4.205925 5.892208 1.407927 4.380426 2.327026 2.293611 0.000000 3.758648 4.642582 2.293964 3.390204 1.453035 2.298650 1.434716 0.000000 6.684044 7.268766 1.465907 5.773943 3.711704 2.560225 2.553996 3.715658 0.000000 5.743617 2.458390 3.758993 2.486327 1.505775 2.606992 3.787107 2.634555 5.118088 0.000000 2.495285 4.842549 3.638198 3.751776 2.634636 3.703831 2.473471 1.422872 4.986631 3.304846 0.000000 3.693477 7.060520 2.564726 5.435309 3.677641 3.682480 1.413724 2.487450 3.182156 5.071458 2.886562 0.000000 7.527643 5.147462 2.537312 4.372237 2.632855 1.501690 3.720020 3.776876 3.044146 3.275437 5.156259 5.052466 0.000000 7.469441 8.109013 2.526516 6.926859 4.498295 3.339368 3.514990 4.590171 1.532671 5.794644 5.826196 4.033631 3.523034 0.000000 1.409768 6.190618 4.188348 4.914515 3.844990 4.661292 2.801980 2.429477 5.306570 4.694647 1.410069 2.465456 6.161294 6.128048 0.000000 2.382037 7.171112 3.777604 5.642680 4.250759 4.655774 2.415312 2.825938 4.570222 5.421504 2.476667 1.404555 6.120992 5.368988 1.429259 0.000000 6.073479 1.267170 4.722626 1.380537 2.611573 3.642436 4.661520 3.470822 6.059761 1.549134 3.843488 5.847232 4.189044 6.971704 5.192993 6.050611 0.000000 8.842935 9.207159 3.789441 8.036090 5.750225 4.475299 4.869328 5.959223 2.548229 6.971439 7.223485 5.313685 4.271148 1.417164 7.508237 6.674146 8.103322 0.000000 7.084324 8.098291 2.946543 7.186753 4.465556 3.604832 3.574507 4.455997 2.572219 5.663885 5.537865 4.036308 3.995210 1.416171 5.822565 5.177393 7.022509 2.442907 0.000000 9.737596 10.174864 4.957496 9.202682 6.749027 5.541933 5.949587 6.975245 3.854389 7.879624 8.186596 6.332590 5.255818 2.458292 8.449689 7.621902 9.129042 1.412848 2.825922 0.000000 8.173083 9.180427 4.344939 8.468803 5.691216 4.862887 4.944438 5.742083 3.868513 6.746853 6.744243 5.305837 5.030360 2.454452 6.993688 6.352123 8.181837 2.819611 1.413455 2.444232 0.000000 9.442863 10.166109 5.184724 9.398777 6.727542 5.706983 5.984253 6.886983 4.374433 7.784452 7.982523 6.332745 5.585879 2.842320 8.228736 7.485988 9.167560 2.448861 2.452684 1.414308 1.414029 0.000000 1.462256 6.421985 6.430651 5.700561 5.425998 6.578186 5.121117 4.298359 7.671690 5.678378 2.877378 4.911720 8.013310 8.457535 2.450180 3.723455 5.813019 9.861268 8.011643 10.744266 9.075267 10.394471 0.000000 6.432239 7.910573 2.082742 6.210032 4.348518 3.401331 2.646623 4.009691 1.106362 5.824653 5.094873 2.770353 4.074401 2.170744 5.130308 4.158391 6.662160 3.019084 3.116643 4.293332 4.361932 4.840956 7.563995 0.000000 7.483112 7.304825 2.108242 5.759934 4.078600 2.789791 3.341395 4.340236 1.106438 5.356426 5.667970 4.070120 2.823852 2.166729 6.098801 5.433197 6.131302 2.675332 3.418181 4.068047 4.589170 4.853059 8.409004 1.768858 0.000000 6.790142 2.700705 4.122989 3.185375 2.170021 2.782581 4.466687 3.513588 5.319829 1.105248 4.336699 5.826302 2.928031 5.818558 5.703571 6.328833 2.131070 6.859306 5.701690 7.674744 6.656385 7.587931 6.734190 6.174835 5.440089 0.000000 5.410275 2.689603 4.386698 3.194419 2.162617 3.395765 4.165439 2.869575 5.784135 1.107355 3.149010 5.309057 4.172087 6.322248 4.529263 5.439122 2.129726 7.565410 5.955527 8.365310 6.939841 8.092188 5.165731 6.440394 6.175249 1.757892 0.000000 2.794594 4.212047 4.480390 3.538387 2.959625 4.251920 3.466164 2.186766 5.895744 3.101564 1.093914 3.980455 5.591576 6.704263 2.193501 3.476196 3.422828 8.095865 6.358645 9.028287 7.507830 8.773305 2.582450 6.099638 6.504962 4.166534 2.703634 0.000000 4.551452 8.024908 2.917979 6.319585 4.526327 4.242323 2.201116 3.489421 3.002282 5.984737 3.981651 1.095277 5.448106 3.745190 3.455784 2.169461 6.787715 4.862856 3.904858 5.862423 5.096006 5.964147 5.864642 2.279156 3.897998 6.648706 6.289548 5.075561 0.000000 8.057607 6.074790 2.849983 5.435541 3.374769 2.171717 4.123060 4.380595 2.975789 4.068380 5.768665 5.350778 1.106244 2.954992 6.677731 6.505403 5.160664 3.525402 3.366713 4.332677 4.200054 4.627696 8.622410 4.080274 2.832534 3.624504 4.813327 6.269980 5.605057 0.000000 7.884826 4.466641 3.441776 4.156884 2.783743 2.147874 4.436183 4.154873 4.123937 2.873658 5.418027 5.829627 1.101743 4.529142 6.584011 6.758104 3.707191 5.252509 4.821322 6.116639 5.746531 6.338633 8.180131 5.140754 3.911790 2.216741 3.769234 5.645386 6.349380 1.785498 0.000000 8.042073 5.548844 2.906990 4.500660 3.330707 2.175722 4.154454 4.363412 3.113683 3.991932 5.739042 5.399053 1.108039 3.822439 6.670250 6.530632 4.589618 4.349023 4.614897 5.465426 5.676230 6.048235 8.582101 4.046150 2.513212 3.705284 4.995848 6.216120 5.684062 1.784082 1.778103 0.000000 2.536672 8.187624 4.720469 6.626362 5.344195 5.699685 3.421880 3.918907 5.320430 6.503106 3.445756 2.181773 7.141824 6.046903 2.168648 1.093925 7.089473 7.274983 5.842998 8.166326 6.921487 8.013897 3.996390 4.739011 6.196547 7.418408 6.477746 4.353988 2.516999 7.476662 7.820444 7.511225 0.000000 9.329741 9.447507 4.114404 8.131430 6.135453 4.788114 5.270061 6.390998 2.742461 7.355310 7.690731 5.713438 4.446747 2.181196 7.979141 7.111389 8.334890 1.097924 3.438956 2.176339 3.917503 3.441319 10.365474 3.098750 2.461693 7.238552 8.066746 8.571620 5.208107 3.830314 5.453412 4.244348 7.700242 0.000000 6.100142 7.423079 2.610210 6.565142 3.779366 3.224639 2.883021 3.603006 2.779099 4.969559 4.568608 3.374359 3.962001 2.176853 4.866666 4.359779 6.353868 3.435967 1.095569 3.921472 2.179507 3.444752 6.973593 3.263607 3.754049 5.149260 5.132207 5.366013 3.488744 3.564888 4.689781 4.715152 5.086291 4.344533 0.000000 10.789909 11.065284 5.916368 10.085150 7.728222 6.467651 6.960033 8.005216 4.724518 8.829282 9.240434 7.322870 6.031531 3.448580 9.498553 8.632624 10.037145 2.177152 3.921716 1.095816 3.439050 2.180418 11.815142 5.108021 4.763441 8.565067 9.359520 10.084614 6.788260 5.089192 6.865115 6.117103 9.144367 2.502111 5.017255 0.000000 8.160160 9.394909 4.988179 8.870544 6.029014 5.411942 5.382940 6.017470 4.745664 6.966226 6.863000 5.689434 5.682065 3.444159 7.087820 6.554458 8.463356 3.915362 2.175400 3.438535 1.095765 2.179297 8.987663 5.210234 5.542997 6.888308 6.988400 7.550273 5.579808 4.890279 6.273806 6.451945 7.085474 5.013250 2.505093 4.346783 0.000000 10.312158 11.051341 6.252444 10.401560 7.694718 6.717979 7.011651 7.867484 5.470000 8.678134 8.916439 7.321541 6.538304 3.937930 9.145809 8.416848 10.099537 3.442576 3.445766 2.181477 2.181727 1.095611 11.243819 5.913530 5.927556 8.427082 8.922601 9.675524 6.942174 5.532619 7.215186 7.025408 8.899421 4.346565 4.350132 2.514268 2.513459 0.000000 5.325675 3.234466 3.686226 1.020153 2.411563 3.101991 3.520673 2.734708 4.911792 2.631230 3.266474 4.534834 3.963067 6.151830 4.307833 4.846148 2.093480 7.274140 6.488276 8.489606 7.824713 8.735237 5.473552 5.261935 4.933210 3.408109 3.408066 3.351272 5.369419 5.002417 4.008800 4.039696 5.826388 7.349041 5.894925 9.376411 8.286045 9.768951 0.000000 6.312500 2.562862 5.422101 1.019220 3.867940 4.660997 5.260472 4.311724 6.619958 3.425223 4.510934 6.215036 5.238029 7.840138 5.569624 6.332576 2.074193 8.908645 8.164760 10.112447 9.461546 10.364714 6.102402 6.993000 6.525996 4.045981 4.050369 4.210160 7.078776 6.325730 4.982551 5.234779 7.251305 8.929447 7.557839 10.966396 9.881696 11.377265 1.770247 0.000000 2.048811 7.382483 7.442281 6.696348 6.522777 7.655548 6.097449 5.365415 8.630161 6.763026 3.951803 5.728718 9.101186 9.399449 3.331535 4.430467 6.842077 10.794613 8.925283 11.653595 9.946176 11.271883 1.100086 8.444702 9.389962 7.814586 6.216708 3.675543 6.599900 9.696538 9.279907 9.657599 4.460677 11.304737 7.887871 12.722832 9.812578 12.094571 6.486138 7.017335 0.000000 2.132961 6.133804 6.412822 5.763232 5.209265 6.422222 5.183114 4.225312 7.705248 5.309232 2.862447 5.150793 7.805270 8.341264 2.773414 4.097018 5.610770 9.757941 7.749792 10.545878 8.719491 10.082664 1.108132 7.728327 8.478071 6.294257 4.620876 2.373738 6.143300 8.350432 7.885030 8.491977 4.498914 10.347749 6.673062 11.633506 8.530822 10.877839 5.627314 6.261087 1.805134 0.000000 2.132585 5.721969 6.403529 4.950414 5.205371 6.416230 5.176779 4.220908 7.703361 5.316754 2.859068 5.146812 7.797328 8.632414 2.770790 4.094305 5.174321 10.022382 8.326199 10.999145 9.478145 10.757946 1.108139 7.639575 8.320055 6.399627 4.905129 2.370173 6.143149 8.523442 7.894921 8.282888 4.499087 10.439244 7.321633 12.053144 9.481714 11.658573 4.821780 5.221579 1.805365 1.807780 0.000000 C19H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:13,23,22,20,21,18,19,16,12,11,10,9,6,14,15,5,8,7,17,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:43OO1NNC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s8;s7;s6;s9;s1s11;s12s15;s2s4s10;s14;s14;s18;s19;s20s21;s1;s9;s9;s10;s10;s11;s12;s13;s13;s13;s16;s18;s19;s20;s21;s22;s4;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3548447 0.1583156 0.1217971 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= 15931 NPrTT= 81546 LenC2= 13748 LenP2D= 43253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.24D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 259 259 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -994.301953527786 -994.280950795646 0.021002732140 -994.530970692631 -0.250019896986 -994.487494385946 0.043476306686 -994.666110494875 -0.178616108929 -994.688656235272 -0.022545740397 -994.691549390297 -0.002893155025 -994.692028146981 -0.000478756684 -994.692053205896 -0.000025058916 -994.692056680551 -0.000003474654 -994.692062326026 -0.000005645476 -994.692062514445 -0.000000188419 -994.692062661532 -0.000000147087 -994.692062872075 -0.000000210543 -994.692062881127 -0.000000009051 -994.692062881720 -0.000000000593 -994.692062881893 -0.000000000174 -994.692062881919 -0.000000000025 -994.692062882 18 9.897156746329e+02 -5.965491988037e+03 2.156186923053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213251. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 5.13D+02 1.06D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.30D+02 1.58D+00. 129 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 5.74D-01 7.44D-02. 129 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 3.06D-04 1.11D-03. 88 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 5.94D-08 2.08D-05. 10 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.53D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.65D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 617 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.517 -23.586 220.706 15.053 1.520 170.611 494.071 -57.071 419.890 57.531 12.229 341.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4812.900S 2018-01-19T18:52:04.000+01:00 -18.78416 -18.72063 -14.04886 -14.01265 -9.99584 -9.95780 -9.95617 -9.94467 -9.94331 -9.93376 -9.92769 -9.91653 -9.91622 -9.91469 -9.91420 -9.91206 -9.91027 -9.90785 -9.90694 -9.90688 -9.90181 -9.90085 -9.89972 -0.95895 -0.93315 -0.90860 -0.81876 -0.79063 -0.77033 -0.74527 -0.70902 -0.69321 -0.68314 -0.67408 -0.66819 -0.65106 -0.61180 -0.60837 -0.55656 -0.54727 -0.54105 -0.53636 -0.52165 -0.50383 -0.48604 -0.47713 -0.46579 -0.46358 -0.43436 -0.42683 -0.41764 -0.41173 -0.40630 -0.40271 -0.40027 -0.39192 -0.39096 -0.38109 -0.37808 -0.37733 -0.37081 -0.35992 -0.35738 -0.34855 -0.34294 -0.33999 -0.33244 -0.32428 -0.31887 -0.31253 -0.30900 -0.30486 -0.30122 -0.27484 -0.25208 -0.24503 -0.23522 -0.22992 -0.22001 -0.19808 -0.17902 -0.17187 -0.04897 -0.04730 -0.04465 -0.01154 -0.00426 0.01749 0.04932 0.06234 0.07402 0.07542 0.08562 0.08858 0.09226 0.09664 0.10114 0.11322 0.11645 0.12051 0.12173 0.12600 0.13124 0.13495 0.13908 0.14573 0.14772 0.15491 0.15717 0.16194 0.16980 0.17227 0.17663 0.17912 0.18411 0.19129 0.19704 0.20077 0.21043 0.21837 0.21995 0.22478 0.23632 0.23764 0.25013 0.25316 0.25676 0.26292 0.27411 0.27498 0.28112 0.28648 0.28892 0.29350 0.30081 0.30312 0.31027 0.32100 0.32130 0.33395 0.33805 0.34070 0.34461 0.34889 0.35470 0.35564 0.35881 0.36471 0.36595 0.37038 0.38310 0.38633 0.39161 0.39848 0.40305 0.40350 0.40666 0.41167 0.41745 0.41927 0.42560 0.44024 0.44343 0.45664 0.46040 0.46650 0.47420 0.47717 0.48235 0.49183 0.49837 0.50354 0.50947 0.51717 0.52229 0.53929 0.55004 0.56447 0.56794 0.58038 0.58939 0.59409 0.61062 0.61365 0.62456 0.63411 0.64216 0.66818 0.67580 0.69365 0.70604 0.70703 0.72740 0.73939 0.76235 0.78870 0.79338 0.80046 0.80640 0.82331 0.83553 0.85444 0.86819 0.87594 0.87927 0.90105 0.90717 0.91974 0.93926 0.94471 0.96434 0.96639 0.98916 0.99938 1.00187 1.01033 1.02091 1.03592 1.04831 1.05764 1.06507 1.07808 1.09399 1.09921 1.10512 1.12879 1.13535 1.14167 1.16968 1.18035 1.18369 1.19436 1.22424 1.24368 1.26255 1.27881 1.28305 1.32879 1.34193 1.36518 1.39692 1.43464 1.46292 1.50496 1.58525 1.69048 1.81038 22.28852 22.32028 22.46137 22.50315 22.51947 22.52699 22.54721 22.58391 22.59651 22.60804 22.63563 22.65353 22.65607 22.67103 22.69331 22.72656 22.76860 22.77526 22.82861 31.46036 31.55449 41.56603 41.57071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270947 -0.273908 -0.233393 -0.605779 0.117711 0.192129 0.226121 0.181292 -0.556251 -0.639940 -0.576529 -0.327405 -0.793881 0.460279 0.315536 -0.370201 0.187820 -0.413011 -0.380310 -0.219824 -0.227504 -0.241486 -0.536587 0.239571 0.233646 0.243408 0.252305 0.258832 0.235570 0.256533 0.243609 0.232000 0.248103 0.228755 0.264904 0.228441 0.230688 0.231470 0.352025 0.323479 0.242472 0.219936 0.220319 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 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.270947 -0.273908 -0.233393 0.069726 0.117711 0.192129 0.226121 0.181292 -0.083034 -0.144227 -0.317697 -0.091835 -0.061739 0.460279 0.315536 -0.122098 0.187820 -0.184256 -0.115406 0.008617 0.003184 -0.010016 0.146141 0.00000 -1.54048813e+00 -4.70048476e-01 -9.20646998e-01 2.93517271e+02 -2.35859957e+01 2.20706480e+02 1.50525299e+01 1.52001010e+00 1.70610849e+02 -8.4602 -5.6571 -4.2376 0.0003 0.0006 0.0007 14.7541 26.7576 28.5064 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4626 26.6378 28.4981 29.5321 34.7418 63.1974 84.6543 108.2945 128.5294 140.1523 150.1676 175.0646 194.6368 218.2132 232.2766 259.3859 273.3069 291.8296 304.0361 346.3022 381.5577 399.8179 401.9802 413.6132 433.3597 454.2837 472.0015 492.8810 517.8371 547.4481 565.9705 571.2158 583.4494 611.1113 617.4155 645.3550 657.5649 666.9731 701.9701 715.7381 720.6318 742.1171 754.2276 792.1783 801.0019 829.6241 836.1202 847.2436 855.5728 879.5236 906.2786 932.0208 935.5624 978.7707 989.2492 989.5760 998.0936 1009.9484 1016.9168 1027.4318 1041.5641 1059.6374 1063.8482 1086.7052 1113.1059 1134.6605 1147.7402 1160.0508 1173.5849 1190.4482 1194.3794 1198.3609 1214.0824 1230.4941 1262.1973 1279.7155 1302.1026 1314.4915 1339.5719 1345.8084 1367.9875 1388.5639 1398.4716 1410.1137 1421.2477 1432.1225 1441.5370 1446.6349 1461.9068 1464.9114 1465.7875 1468.2483 1473.2906 1477.5165 1482.1452 1487.1039 1567.0749 1576.8638 1589.0015 1595.7467 1615.0237 1626.5328 1639.3059 2953.4833 2969.0326 2992.2380 2994.2102 3038.1330 3038.7649 3040.5773 3049.0227 3099.0924 3111.4463 3121.1197 3127.8596 3135.9370 3139.0482 3149.9938 3156.2187 3165.3314 3171.3652 3504.9575 3663.7446 4.7264 7.0526 4.1850 5.4428 4.3315 3.7455 4.4270 3.1897 1.0587 4.2924 3.5189 3.6980 2.8100 3.6715 2.0309 2.1465 2.1794 2.7943 3.0478 4.5001 5.8160 5.8425 2.8884 5.2458 2.8603 2.8079 2.7805 2.1525 2.9815 5.0279 1.2354 4.3897 3.0268 4.2266 4.9088 4.5136 1.5751 5.0473 2.5551 4.6282 2.6283 1.8951 3.8021 3.9223 1.5424 3.0745 2.9780 1.9748 1.2507 3.1898 1.4401 1.3469 1.8149 1.3886 4.1898 6.0440 1.4027 3.2342 2.2955 2.2155 1.4725 1.8568 2.1196 1.6046 1.2625 1.2965 1.8841 1.6311 1.0534 1.1152 1.4908 2.7850 2.2089 2.0229 1.3634 1.7311 1.5233 2.0836 2.8825 1.4519 4.1328 4.4661 1.4398 3.8680 3.6358 1.3972 2.0966 1.1425 1.1123 1.0504 1.0685 1.9303 2.1970 1.3624 1.8869 1.6425 1.6849 3.6204 7.3237 6.0744 5.9052 7.2061 4.5269 1.0333 1.0405 1.0595 1.0628 1.1036 1.1015 1.0963 1.0969 1.0956 1.0880 1.0989 1.0860 1.0892 1.0911 1.0958 1.0910 1.1015 1.0952 1.0445 1.1042 0.0006 0.0029 0.0020 0.0028 0.0031 0.0088 0.0187 0.0220 0.0103 0.0497 0.0468 0.0668 0.0627 0.1030 0.0646 0.0851 0.0959 0.1402 0.1660 0.3180 0.4989 0.5503 0.2750 0.5288 0.3165 0.3414 0.3650 0.3081 0.4710 0.8878 0.2331 0.8439 0.6071 0.9300 1.1025 1.1076 0.4013 1.3229 0.7418 1.3969 0.8042 0.6149 1.2743 1.4502 0.5830 1.2468 1.2266 0.8352 0.5394 1.4538 0.6969 0.6893 0.9360 0.7837 2.4158 3.4872 0.8233 1.9437 1.3986 1.3779 0.9412 1.2284 1.4134 1.1165 0.9216 0.9835 1.4623 1.2933 0.8549 0.9311 1.2530 2.3564 1.9183 1.8046 1.2797 1.6703 1.5217 2.1212 3.0476 1.5494 4.5567 5.0735 1.6590 4.5315 4.3270 1.6884 2.5670 1.4087 1.4006 1.3281 1.3526 2.4518 2.8097 1.7524 2.4422 2.1402 2.4378 5.3040 10.8950 9.1135 9.0749 11.2325 7.1676 5.3105 5.4043 5.5890 5.6138 6.0015 5.9930 5.9715 6.0083 6.1995 6.2059 6.3073 6.2600 6.3107 6.3347 6.4060 6.4033 6.5022 6.4900 7.5601 8.7323 0.0587 5.6201 0.4673 0.5451 3.7650 5.2731 0.4649 0.1447 0.1075 2.1722 1.2120 3.7126 2.1818 3.8971 3.5907 2.5894 0.7285 7.8217 10.7011 5.3484 0.5791 2.8676 0.3477 0.5906 5.4511 7.6048 1.9999 14.4433 9.6407 6.9135 159.1131 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