Gaussian 09 GINC-KIMIK2035 CBGUSER 000244427 EM64L-G09RevD.01 24-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 291.1345609999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,10,15,16,9,12,11,13,8,14,7,6,5,3,4,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,17.1,18.1,21.4/rA:42P4OO1OO1NNCCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s9;s8;s2s10;s11;s4s5s8;s13;s13;s15;s16;s4;s17s18;s19;s8;s9;s9;s6;s10;s10;s7;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28859.inp" -scrdir="/scratch/" chk=000244427.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 000244427 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 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 2 3 6 7 12 14 19 14 8 25 9 28 11 14 22 10 23 24 12 26 27 13 29 30 31 32 15 16 17 33 18 34 20 35 20 36 21 37 38 39 40 41 42 1.6536 1.4784 1.7803 1.732 1.4494 1.3721 1.4646 1.2056 1.4751 1.0444 1.4851 1.0326 1.5485 1.5393 1.1288 1.5389 1.1156 1.1153 1.5288 1.1065 1.1131 1.5037 1.1115 1.1124 1.1077 1.1095 1.4049 1.4018 1.3964 1.0886 1.3979 1.0977 1.3991 1.0886 1.3979 1.0902 1.5138 1.1052 1.1046 1.0881 1.1008 1.0973 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 6 1 14 1 1 8 1 1 9 6 6 6 11 11 14 7 7 7 10 10 23 9 9 9 12 12 26 8 8 8 13 13 29 2 2 2 10 10 31 11 11 15 4 4 5 13 13 17 13 13 18 15 15 20 16 16 20 4 4 4 21 21 37 17 17 18 19 19 19 40 40 41 1 1 1 1 1 1 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 3 6 7 6 7 7 12 19 8 25 25 9 28 28 11 14 22 14 22 22 10 23 24 23 24 24 12 26 27 26 27 27 13 29 30 29 30 30 10 31 32 31 32 32 15 16 16 5 8 8 17 33 33 18 34 34 20 35 35 20 36 36 21 37 38 37 38 38 18 39 39 40 41 42 41 42 42 112.899 99.9919 105.6705 113.8132 115.871 107.1095 115.0833 118.325 117.6761 113.9522 111.0098 115.9267 119.9324 114.7042 116.3317 105.8902 109.1114 107.8834 109.5781 107.6698 109.7275 112.8831 108.2123 110.2724 109.3199 106.3034 112.1932 109.8489 109.3399 109.9878 109.3909 105.8803 111.2491 110.5958 110.3792 109.1451 111.0891 104.1583 111.738 109.3447 101.2853 112.9262 111.7772 109.1316 119.708 120.6491 119.6424 123.1056 107.8388 129.055 120.0944 120.0413 119.8616 119.9927 120.4882 119.5005 120.1703 119.8884 119.9406 120.3028 119.5214 120.1755 109.8931 100.79 108.3757 113.3699 112.6964 110.9678 119.7948 120.1022 120.1025 111.2198 111.7151 111.4356 107.264 107.2824 107.6955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 6 7 2 2 3 3 7 7 2 2 3 3 6 6 1 1 1 19 19 14 14 14 1 1 1 25 25 25 1 1 1 28 28 28 6 6 6 14 14 14 22 22 22 6 6 11 11 22 22 7 7 7 23 23 23 24 24 24 9 9 9 26 26 26 27 27 27 8 8 29 29 30 30 11 11 16 16 11 11 15 15 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 36 4 4 4 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 14 14 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 8 25 8 25 8 25 9 28 9 28 9 28 10 31 32 5 8 21 37 38 11 14 22 11 14 22 10 23 24 10 23 24 13 29 30 13 29 30 13 29 30 4 5 4 5 4 5 12 26 27 12 26 27 12 26 27 2 31 32 2 31 32 2 31 32 15 16 15 16 15 16 17 33 17 33 18 34 18 34 20 35 20 35 20 36 20 36 18 39 18 39 17 39 17 39 40 41 42 40 41 42 40 41 42 172.0108 -66.6927 44.3882 155.6932 -71.7762 -83.6682 48.8624 45.7434 178.274 -42.5375 172.7618 -168.3537 46.9456 63.4189 -81.2819 -57.1892 68.5741 -176.3224 -1.4331 178.3235 -77.0056 163.1008 46.5389 62.4178 -177.7716 -62.1364 -71.4106 48.4 164.0352 51.3727 -72.0548 170.5812 -162.0781 74.4945 -42.8696 -94.8247 143.7061 28.9756 146.4443 24.975 -89.7555 29.4906 -91.9787 153.2908 131.828 -48.4346 -102.9701 76.7674 15.2155 -165.0471 -60.4937 176.8394 61.0536 64.4539 -58.213 -173.9988 -179.0196 58.3135 -57.4723 64.2572 -59.5111 176.9729 -173.1545 63.0772 -60.4389 -57.2609 178.9708 55.4548 -70.3365 109.3892 51.9755 -128.2988 166.2678 -14.0065 179.303 -1.2958 -0.4255 178.9757 -179.1285 -0.7064 0.5973 179.0195 -0.0182 179.6743 -179.4205 0.272 -0.3277 179.4651 -178.7655 1.0273 0.2905 -179.9762 -179.4019 0.3315 -0.1176 -179.8509 -179.909 0.3577 68.7747 -51.0474 -171.568 -179.3093 60.8686 -59.652 -52.2049 -172.027 67.4524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 13264 LenP2D= 41244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.61D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00241 0.00330 0.00562 0.00622 0.00633 0.00814 0.00830 0.00923 0.01033 0.01573 0.01882 0.02059 0.02071 0.02089 0.02102 0.02109 0.02110 0.02118 0.02122 0.02191 0.02250 0.03342 0.03658 0.04104 0.04605 0.04804 0.05013 0.05115 0.05220 0.05451 0.05537 0.05629 0.05661 0.05790 0.05859 0.06178 0.06881 0.07507 0.08117 0.08175 0.08771 0.09220 0.09372 0.11640 0.11775 0.11967 0.12395 0.12907 0.13474 0.13771 0.14244 0.15201 0.15697 0.15947 0.15977 0.15998 0.16000 0.16001 0.16007 0.16015 0.16028 0.16854 0.17846 0.19085 0.19676 0.20736 0.21909 0.22003 0.22005 0.22603 0.23465 0.24023 0.24903 0.25130 0.25482 0.25809 0.27472 0.27987 0.28826 0.29574 0.30871 0.30978 0.31148 0.31941 0.32015 0.32096 0.32312 0.32393 0.32562 0.32632 0.32806 0.32948 0.32998 0.33117 0.33179 0.33281 0.33629 0.33982 0.34071 0.34108 0.34802 0.34968 0.34998 0.35065 0.36422 0.37649 0.38266 0.40816 0.41542 0.41738 0.42568 0.45320 0.45637 0.45913 0.46089 0.47346 0.50799 0.65874 0.99648 RFO step: Lambda=-7.32021543D-07. 1 2 3 0.00118045 0.00000157 0.00000000 0.00000847 0.00000836 0.00000836 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.31349 3.00200 3.28057 3.25598 2.81663 2.62316 2.83632 2.36920 2.76816 1.93927 2.79782 1.92628 2.99221 2.89689 2.09002 2.92732 2.10144 2.08697 2.91313 2.09389 2.08910 2.87467 2.09014 2.08712 2.09775 2.08276 2.68524 2.67941 2.66835 2.07468 2.67336 2.06916 2.67563 2.07145 2.67188 2.07018 2.89168 2.08127 2.08620 2.07109 2.08392 2.08552 2.08954 1.93856 1.74959 1.82003 2.08657 2.01785 1.81561 2.00842 2.03569 2.20930 2.05183 1.99913 2.11814 2.05913 2.09463 2.02018 1.86066 1.91995 1.90205 1.87112 1.88630 1.95336 1.93159 1.88288 1.90245 1.92257 1.86914 1.95600 1.90425 1.91394 1.89669 1.90421 1.88746 1.96409 1.88037 1.87794 1.90332 1.94656 1.88901 1.94870 1.90583 1.81275 1.93357 1.95073 1.90823 2.08541 2.12581 2.07165 2.16569 1.93205 2.18521 2.11007 2.08339 2.08969 2.10326 2.09294 2.08657 2.09429 2.09378 2.09508 2.10104 2.08399 2.09815 1.93329 1.80312 1.88982 1.95975 1.94541 1.92641 2.08606 2.09803 2.09907 1.93631 1.93811 1.91151 1.90410 1.88588 1.88651 2.85904 -1.20140 0.67425 2.52613 -0.85749 -1.63654 1.26303 0.64695 -2.73666 -0.58728 2.39347 -2.72076 0.25999 1.23903 -2.06341 -0.99210 1.15211 -3.09688 -0.04622 3.07359 -1.46760 2.71367 0.67057 1.29869 -2.86609 -0.82495 -1.60715 0.51125 2.55239 0.77354 -1.35228 2.89128 -2.20399 1.95338 -0.08624 -1.50538 2.67906 0.64590 2.68174 0.58300 -1.45017 0.64416 -1.45459 2.79544 2.80037 -0.36330 -1.29088 1.82864 0.73701 -2.42667 -0.99712 -3.09851 1.12038 1.14534 -0.95605 -3.02034 -3.09180 1.08999 -0.97430 1.14098 -0.98733 -3.12012 -3.03642 1.11846 -1.01434 -0.98210 -3.11041 1.03998 -1.40743 1.70657 0.67802 -2.49116 2.76329 -0.40589 3.11296 -0.03757 -0.00189 3.13076 -3.10965 0.00057 0.00456 3.11478 -0.00152 3.13155 -3.13414 -0.00107 -0.00385 3.13518 -3.11418 0.02484 0.00229 3.13625 -3.13077 0.00318 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0.00023 -0.00002 -0.00013 0.00011 0.00046 0.00078 0.00016 0.00000 -0.00028 0.00035 0.00007 0.00051 0.00023 0.00051 -0.00115 0.00030 -0.00136 0.00019 -0.00147 -0.00030 -0.00050 -0.00045 0.00113 0.00094 0.00085 0.00078 0.00089 -0.00019 -0.00005 -0.00019 0.00004 0.00018 0.00003 -0.00064 -0.00052 -0.00055 0.00109 0.00120 0.00117 -0.00060 -0.00096 -0.00097 -0.00056 -0.00092 -0.00093 -0.00034 -0.00070 -0.00071 -0.00111 -0.00129 -0.00127 -0.00146 -0.00138 -0.00157 0.00040 0.00002 0.00014 0.00013 -0.00024 -0.00012 0.00022 -0.00015 -0.00003 -0.00019 0.00022 0.00012 -0.00003 0.00039 0.00028 -0.00008 0.00033 0.00023 0.00000 -0.00013 -0.00012 -0.00024 0.00045 0.00033 0.00033 -0.00016 0.00045 -0.00004 -0.00026 -0.00014 -0.00039 -0.00027 -0.00020 -0.00051 0.00029 -0.00002 0.00008 0.00038 -0.00003 0.00027 -0.00012 0.00004 0.00020 0.00035 0.00018 0.00002 -0.00013 -0.00028 -0.00075 -0.00059 -0.00081 -0.00044 -0.00029 -0.00051 -0.00096 -0.00081 -0.00102 0.00019 -0.00020 -0.00001 0.00011 0.00001 0.00000 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0.00045 0.00033 0.00051 0.00012 0.00030 0.00065 -0.00417 0.00071 -0.00411 0.00080 -0.00402 -0.00061 -0.00060 -0.00065 -0.00126 -0.00080 -0.00031 -0.00031 -0.00016 -0.00080 -0.00052 -0.00065 -0.00102 -0.00074 -0.00087 -0.00105 -0.00102 -0.00079 0.00384 0.00387 0.00410 0.00116 0.00122 0.00116 0.00073 0.00079 0.00073 0.00112 0.00118 0.00113 -0.00084 -0.00038 -0.00037 0.00009 -0.00081 -0.00035 0.00044 0.00009 0.00031 0.00020 -0.00014 0.00007 0.00025 -0.00009 0.00012 0.00032 0.00044 0.00026 0.00040 0.00052 0.00034 0.00027 0.00039 0.00021 0.00000 0.00006 -0.00004 0.00002 0.00000 0.00007 -0.00031 0.00018 -0.00037 0.00012 0.00015 0.00026 0.00022 0.00033 0.00028 0.00040 -0.00021 -0.00009 0.00003 0.00001 -0.00008 -0.00010 -0.00003 0.00000 -0.00014 -0.00012 -0.00013 -0.00016 -0.00011 -0.00013 -0.00088 -0.00084 -0.00098 -0.00094 -0.00090 -0.00104 -0.00096 -0.00092 -0.00106 0.00041 -0.00015 -0.00040 -0.00020 0.00026 0.00013 0.00016 0.00012 -0.00026 -0.00007 0.00009 -0.00003 0.00057 0.00051 -0.00032 0.00005 -0.00005 -0.00012 0.00004 -0.00003 0.00006 -0.00007 -0.00001 -0.00005 -0.00003 -0.00010 0.00017 0.00006 0.00014 0.00011 0.00014 -0.00001 0.00019 0.00009 0.00021 0.00008 0.00014 -0.00005 0.00004 0.00010 0.00012 0.00012 0.00004 0.00013 0.00010 -0.00022 0.00031 0.00025 -0.00067 0.00025 -0.00015 -0.00014 0.00045 -0.00033 0.00034 -0.00065 -0.00061 0.00008 0.00014 0.00034 0.00021 -0.00036 -0.00044 0.00051 -0.00064 0.00001 -0.00005 0.00002 0.00013 0.00021 -0.00023 0.00010 0.00059 -0.00047 -0.00021 0.00020 -0.00042 -0.00036 0.00037 -0.00019 0.00040 -0.00071 -0.00023 0.00044 0.00035 0.00024 -0.00010 0.00008 -0.00008 -0.00001 0.00018 0.00001 -0.00018 -0.00001 -0.00010 0.00011 0.00007 -0.00028 0.00021 -0.00001 0.00006 -0.00005 -0.00007 0.00005 0.00001 0.00039 0.00007 0.00007 -0.00014 -0.00008 -0.00028 0.00001 0.00003 -0.00004 -0.00015 -0.00008 0.00026 -0.00003 -0.00019 0.00019 0.00068 0.00118 0.00044 0.00026 0.00016 0.00068 0.00057 0.00064 0.00054 0.00117 -0.00531 0.00101 -0.00547 0.00099 -0.00549 -0.00091 -0.00111 -0.00109 -0.00013 0.00014 0.00054 0.00048 0.00073 -0.00099 -0.00057 -0.00084 -0.00098 -0.00057 -0.00083 -0.00169 -0.00153 -0.00134 0.00492 0.00508 0.00527 0.00056 0.00026 0.00019 0.00017 -0.00013 -0.00020 0.00078 0.00048 0.00041 -0.00195 -0.00167 -0.00164 -0.00136 -0.00220 -0.00192 0.00084 0.00012 0.00046 0.00034 -0.00038 -0.00005 0.00048 -0.00024 0.00009 0.00013 0.00067 0.00038 0.00037 0.00091 0.00062 0.00019 0.00073 0.00044 -0.00001 -0.00007 -0.00016 -0.00022 0.00045 0.00039 0.00002 0.00002 0.00007 0.00008 -0.00011 0.00012 -0.00017 0.00006 0.00008 -0.00011 0.00008 -0.00011 0.00011 0.00039 -0.00012 0.00016 -0.00014 0.00004 0.00005 0.00023 0.00005 -0.00013 -0.00023 -0.00041 -0.00163 -0.00143 -0.00179 -0.00138 -0.00119 -0.00155 -0.00192 -0.00173 -0.00208 3.31390 3.00185 3.28017 3.25579 2.81689 2.62328 2.83648 2.36932 2.76790 1.93919 2.79791 1.92625 2.99278 2.89739 2.08969 2.92737 2.10138 2.08685 2.91318 2.09386 2.08916 2.87460 2.09014 2.08707 2.09772 2.08267 2.68541 2.67946 2.66848 2.07479 2.67350 2.06915 2.67582 2.07155 2.67208 2.07026 2.89182 2.08121 2.08625 2.07119 2.08404 2.08564 2.08958 1.93869 1.74969 1.81982 2.08687 2.01811 1.81494 2.00867 2.03554 2.20916 2.05228 1.99880 2.11848 2.05848 2.09402 2.02025 1.86080 1.92030 1.90226 1.87076 1.88585 1.95388 1.93095 1.88289 1.90240 1.92258 1.86927 1.95621 1.90402 1.91404 1.89728 1.90375 1.88725 1.96429 1.87995 1.87758 1.90369 1.94637 1.88941 1.94799 1.90561 1.81319 1.93392 1.95097 1.90813 2.08549 2.12573 2.07164 2.16588 1.93206 2.18503 2.11007 2.08329 2.08979 2.10333 2.09266 2.08678 2.09429 2.09384 2.09502 2.10097 2.08405 2.09816 1.93368 1.80319 1.88989 1.95961 1.94533 1.92613 2.08607 2.09806 2.09903 1.93616 1.93803 1.91177 1.90407 1.88570 1.88670 2.85972 -1.20022 0.67469 2.52639 -0.85733 -1.63586 1.26361 0.64759 -2.73613 -0.58611 2.38815 -2.71975 0.25451 1.24002 -2.06890 -0.99301 1.15100 -3.09797 -0.04635 3.07373 -1.46706 2.71414 0.67130 1.29770 -2.86666 -0.82580 -1.60814 0.51069 2.55155 0.77185 -1.35381 2.88994 -2.19906 1.95847 -0.08097 -1.50482 2.67932 0.64609 2.68191 0.58286 -1.45036 0.64494 -1.45411 2.79585 2.79842 -0.36497 -1.29252 1.82727 0.73481 -2.42858 -0.99628 -3.09839 1.12084 1.14568 -0.95643 -3.02039 -3.09132 1.08975 -0.97421 1.14111 -0.98666 -3.11974 -3.03605 1.11937 -1.01372 -0.98191 -3.10969 1.04041 -1.40744 1.70650 0.67786 -2.49138 2.76374 -0.40550 3.11298 -0.03755 -0.00182 3.13083 -3.10976 0.00070 0.00439 3.11485 -0.00144 3.13143 -3.13406 -0.00118 -0.00374 3.13557 -3.11430 0.02501 0.00215 3.13628 -3.13072 0.00342 0.00042 -3.13371 -3.13887 0.01019 1.14278 -0.97772 -3.06026 -3.13422 1.02847 -1.05408 -0.96297 -3.08347 1.11717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000040 0.007206 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.003256e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 2 3 6 7 12 14 19 14 8 25 9 28 11 14 22 10 23 24 12 26 27 13 29 30 31 32 15 16 17 33 18 34 20 35 20 36 21 37 38 39 40 41 42 1.7534 1.5886 1.736 1.723 1.4905 1.3881 1.5009 1.2537 1.4648 1.0262 1.4805 1.0193 1.5834 1.533 1.106 1.5491 1.112 1.1044 1.5416 1.108 1.1055 1.5212 1.1061 1.1045 1.1101 1.1021 1.421 1.4179 1.412 1.0979 1.4147 1.095 1.4159 1.0962 1.4139 1.0955 1.5302 1.1014 1.104 1.096 1.1028 1.1036 1.1057 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 6 1 14 1 1 8 1 1 9 6 6 6 11 11 14 7 7 7 10 10 23 9 9 9 12 12 26 8 8 8 13 13 29 2 2 2 10 10 31 11 11 15 4 4 5 13 13 17 13 13 18 15 15 20 16 16 20 4 4 4 21 21 37 17 17 18 19 19 19 40 40 41 1 1 1 1 1 1 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 3 6 7 6 7 7 12 19 8 25 25 9 28 28 11 14 22 14 22 22 10 23 24 23 24 24 12 26 27 26 27 27 13 29 30 29 30 30 10 31 32 31 32 32 15 16 16 5 8 8 17 33 33 18 34 34 20 35 35 20 36 36 21 37 38 37 38 38 18 39 39 40 41 42 41 42 42 111.0714 100.2442 104.2803 119.5514 115.6145 104.0266 115.074 116.6364 126.5834 117.5611 114.5417 121.3604 117.9797 120.0137 115.7475 106.6081 110.0053 108.9795 107.2071 108.0769 111.9194 110.6719 107.8812 109.0026 110.1549 107.0938 112.0706 109.1054 109.6604 108.6721 109.1035 108.1434 112.5342 107.7373 107.5978 109.0523 111.5297 108.2324 111.6526 109.1963 103.863 110.7853 111.7687 109.3334 119.4853 121.7998 118.6965 124.0852 110.6984 125.2035 120.8983 119.3694 119.7303 120.5077 119.9166 119.5515 119.9942 119.9649 120.0391 120.3805 119.404 120.2154 110.7694 103.311 108.2788 112.2853 111.4641 110.3753 119.5223 120.2083 120.2679 110.9424 111.0455 109.5216 109.0966 108.0532 108.0889 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 6 7 2 2 3 3 7 7 2 2 3 3 6 6 1 1 1 19 19 14 14 14 1 1 1 25 25 25 1 1 1 28 28 28 6 6 6 14 14 14 22 22 22 6 6 11 11 22 22 7 7 7 23 23 23 24 24 24 9 9 9 26 26 26 27 27 27 8 8 29 29 30 30 11 11 16 16 11 11 15 15 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 36 4 4 4 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 14 14 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 12 8 25 8 25 8 25 9 28 9 28 9 28 10 31 32 5 8 21 37 38 11 14 22 11 14 22 10 23 24 10 23 24 13 29 30 13 29 30 13 29 30 4 5 4 5 4 5 12 26 27 12 26 27 12 26 27 2 31 32 2 31 32 2 31 32 15 16 15 16 15 16 17 33 17 33 18 34 18 34 20 35 20 35 20 36 20 36 18 39 18 39 17 39 17 39 40 41 42 40 41 42 40 41 163.8107 -68.8351 38.6316 144.7364 -49.1305 -93.7666 72.3665 37.0676 -156.7993 -33.6488 137.1355 -155.8883 14.8961 70.991 -118.2247 -56.8433 66.0109 -177.4379 -2.6481 176.1037 -84.0873 155.4818 38.4206 74.4096 -164.2146 -47.2664 -92.0831 29.2927 146.2409 44.3205 -77.4799 165.6583 -126.2791 111.9206 -4.9413 -86.2517 153.4988 37.0073 153.6526 33.4032 -83.0884 36.9078 -83.3416 160.1669 160.4496 -20.8155 -73.9618 104.7731 42.2274 -139.0377 -57.1306 -177.5317 64.1933 65.6233 -54.7778 -173.0528 -177.1471 62.4517 -55.8232 65.3736 -56.5697 -178.7699 -173.9738 64.0828 -58.1173 -56.2702 -178.2136 59.5862 -80.64 97.779 38.8479 -142.7331 158.325 -23.2561 178.3596 -2.1527 -0.1086 179.3791 -178.1696 0.0329 0.2614 178.464 -0.0872 179.4245 -179.5731 -0.0614 -0.2204 179.6326 -178.4295 1.4235 0.1313 179.6936 -179.38 0.1823 0.0211 -179.5409 -179.8306 0.6073 65.5698 -55.9369 -175.2377 -179.498 58.9953 -60.3055 -55.0644 -176.571 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.1345609999998 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0.75261 0.59127 0.93864 0.72346 0.92755 0.10183 0.08114 0.15513 1.17438 0.81414 0.75440 0.52498 0.77409 0.92025 0.92857 0.23660 -0.00630 0.13447 1.17419 0.81439 0.72768 0.67077 0.86977 0.93661 0.93044 0.11787 0.23242 0.21182 0.50442 0.22362 0.51233 0.27568 0.51086 0.26121 0.48028 0.18597 0.50941 0.28554 0.50560 0.25759 0.48017 0.15979 0.50941 0.26200 0.50649 0.23515 0.51022 0.26428 0.51301 0.25634 0.51936 0.23145 0.50703 0.19161 0.51965 0.24941 0.51783 0.24088 0.51511 0.26418 0.51139 0.25930 0.51919 0.24560 0.50878 0.23227 0.51070 0.26203 0.51026 0.26296 -0.2437 -5.9392 3.3335 6.8151 -124.9206 -138.2223 -130.9821 -4.3915 5.1698 7.9110 6.4544 -6.8473 0.3929 -4.3915 5.1698 7.9110 22.8163 -294.7031 76.9951 -62.2258 -82.6800 23.5107 -26.5387 -54.1896 11.1287 -2.5868 -3317.7592 -3500.8961 -2236.9996 -251.5278 185.7310 -401.8967 -521.7661 59.8742 -744.5423 -1206.7138 -881.6485 -912.6921 -209.2326 60.1294 -119.3102 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 0 291.1345609999998 AuxInfo=1/0/N:21,19,20,17,18,10,15,16,9,12,11,13,8,14,7,6,5,3,4,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,17.1,18.1,21.4/rA:42P4OO1OO1NNCCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s9;s8;s2s10;s11;s4s5s8;s13;s13;s15;s16;s4;s17s18;s19;s8;s9;s9;s6;s10;s10;s7;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753423 0.000000 1.588588 2.756996 0.000000 5.163290 5.994202 6.272512 0.000000 4.446788 4.854952 5.474927 2.334380 0.000000 1.736002 2.677852 2.873609 3.613411 2.735698 0.000000 1.722992 2.744743 2.803374 5.221748 5.208159 2.726230 0.000000 2.861935 4.025754 3.875075 2.404388 2.477443 1.464847 3.193841 0.000000 2.795683 3.077436 4.131626 5.266937 5.397950 3.397169 1.480541 3.747256 0.000000 3.152683 2.508703 4.462812 6.155394 5.792710 3.904820 2.510764 4.660299 1.549072 0.000000 3.614931 5.107293 4.050493 3.049282 3.427893 2.582273 3.981010 1.583411 4.872292 5.940639 0.000000 2.740653 1.490495 4.074680 5.821488 4.901031 3.214376 2.997553 4.286862 2.563321 1.541564 5.647624 0.000000 3.727191 5.427883 3.901971 4.169697 4.842226 3.365704 3.651508 2.582142 4.719778 5.984139 1.521208 6.021552 0.000000 4.083152 4.835309 5.167072 1.388115 1.253727 2.404044 4.511305 1.532966 4.731279 5.433565 2.536936 4.849979 3.850726 0.000000 4.682120 6.314510 5.042547 4.329803 5.590516 4.350743 4.100395 3.327892 4.894819 6.344066 2.541868 6.661973 1.420968 4.430096 0.000000 3.576428 5.323757 3.189798 5.453721 5.733945 3.781447 3.673387 3.512103 5.010047 6.142737 2.568583 6.183132 1.417880 4.908981 2.442211 0.000000 5.366995 7.004062 5.530585 5.677412 6.941534 5.418743 4.525036 4.584603 5.334465 6.822926 3.848240 7.371383 2.464478 5.784535 1.412027 2.827073 0.000000 4.430850 6.121901 3.910171 6.575310 7.057486 4.970781 4.136701 4.718539 5.436222 6.632106 3.864822 6.938206 2.459322 6.158777 2.818498 1.414682 2.444741 0.000000 6.484531 7.115939 7.606324 1.500915 2.780762 4.846930 6.633398 3.803955 6.545094 7.281261 4.373779 6.830673 5.580156 2.459215 5.702021 6.868712 7.042935 8.017915 0.000000 5.261296 6.919780 5.052163 6.675833 7.586266 5.683301 4.543114 5.164319 5.592436 6.960063 4.370186 7.499951 2.849543 6.534019 2.448972 2.454302 1.415883 1.413895 8.099572 0.000000 7.239405 8.008139 8.132894 2.494625 3.341059 5.550010 7.585109 4.491166 7.724500 8.500723 4.599947 7.943321 5.884127 3.213685 6.106317 7.132319 7.472875 8.333998 1.530211 8.488248 0.000000 3.056005 4.202640 4.226986 2.524144 3.245903 2.116008 2.755806 1.105990 3.067441 4.218671 2.183239 4.204074 2.633318 2.150667 2.936874 3.652723 4.078470 4.618845 3.996036 4.800002 4.912563 0.000000 3.202374 3.542926 4.679533 4.350629 4.705206 3.202908 2.142670 3.240467 1.112032 2.181294 4.516402 2.847560 4.587527 3.976868 4.661991 5.181011 5.306414 5.764659 5.559034 5.826231 6.815819 2.446229 0.000000 3.693780 4.048872 4.837554 5.944867 6.365914 4.397956 2.101363 4.569041 1.104375 2.190476 5.534166 3.516892 5.132232 5.591362 5.048138 5.381761 5.225247 5.543726 7.230429 5.471787 8.436970 3.736567 1.782758 0.000000 2.390692 2.848582 3.307822 3.828869 2.292463 1.026215 3.650504 2.108947 4.218154 4.451504 3.106957 3.437425 4.136744 2.462290 5.206588 4.515021 6.338469 5.782017 4.830302 6.587419 5.414610 2.952127 3.986375 5.272711 0.000000 4.191572 3.449284 5.557589 6.446799 6.209980 4.702340 3.453932 5.310155 2.179673 1.108038 6.686471 2.167459 6.788095 5.875325 7.006025 7.081107 7.488185 7.554924 7.437519 7.752232 8.768984 4.771683 2.470263 2.534064 5.190807 0.000000 3.437916 2.724343 4.439284 7.130545 6.709943 4.573589 2.800814 5.437752 2.184969 1.105504 6.571993 2.171186 6.441691 6.357038 6.830985 6.371789 7.136688 6.693722 8.312788 7.071716 9.484127 5.027007 3.094348 2.498622 5.124451 1.792421 0.000000 2.378183 3.588414 2.951354 5.749427 5.958022 3.457729 1.019346 3.720996 2.177356 3.308119 4.155028 3.960210 3.443858 5.153431 3.749432 3.252766 3.881722 3.397533 7.215921 3.716616 8.089554 3.225528 2.868085 2.337070 4.418594 4.207702 3.376462 0.000000 4.655833 6.066062 5.155313 2.604774 3.499756 3.446053 4.894610 2.190354 5.616709 6.738353 1.106056 6.465736 2.153114 2.552004 2.696977 3.385880 4.077859 4.563011 3.763202 4.844303 3.791609 2.649413 5.093980 6.222282 3.850295 7.378589 7.453717 5.060061 0.000000 3.672521 5.099060 3.797703 3.725922 3.477520 2.674305 4.459344 2.187340 5.485950 6.371915 1.104456 5.863482 2.183356 2.946008 3.441357 2.716858 4.629040 4.117986 4.883546 4.902715 4.891376 3.058567 5.238339 6.240278 2.911695 7.196538 6.933665 4.664174 1.790973 0.000000 3.003353 2.131177 4.482739 4.933658 3.983422 2.831237 3.310717 3.726949 2.799002 2.196187 5.220743 1.110080 5.819442 3.999104 6.429720 6.213622 7.305194 7.113102 5.828642 7.618609 6.977439 3.695214 2.633168 3.825185 2.945562 2.543985 3.100508 4.328397 5.907942 5.484397 0.000000 3.647059 2.055120 4.793577 6.724797 5.596871 4.147918 4.018883 5.295507 3.529795 2.202581 6.660295 1.102150 7.082202 5.723595 7.759024 7.179685 8.453706 7.921931 7.613627 8.530862 8.726307 5.274436 3.841653 4.368799 4.182684 2.515515 2.530255 4.935461 7.475443 6.792412 1.804747 0.000000 5.213172 6.722896 5.807500 3.679493 5.326733 4.585960 4.589274 3.324616 5.114972 6.572464 2.733284 6.879269 2.180526 4.103010 1.097874 3.436988 2.176401 3.916348 4.946299 3.442265 5.391228 2.831276 4.651203 5.274648 5.385384 7.098561 7.197016 4.403710 2.509402 3.762867 6.491231 7.976851 0.000000 3.278449 4.940887 2.538355 5.756242 5.592855 3.563556 3.861637 3.641092 5.280119 6.191768 2.786870 6.004343 2.181262 4.979646 3.438335 1.094953 3.921758 2.174444 7.116232 3.441741 7.309346 4.039906 5.518280 5.801327 4.119579 7.199728 6.369837 3.601005 3.723219 2.511775 6.082600 6.917457 4.346796 0.000000 6.274193 7.840036 6.546017 6.120773 7.641700 6.286702 5.248815 5.355646 5.842989 7.374118 4.718701 8.060489 3.454869 6.431952 2.177517 3.923195 1.096167 3.439722 7.401856 2.181785 7.872975 4.713895 5.747452 5.572711 7.222277 7.923938 7.704784 4.601660 4.783700 5.580385 7.965983 9.142944 2.503988 5.017920 0.000000 4.789911 6.380935 3.943848 7.547784 7.822433 5.581089 4.632285 5.552391 5.995941 7.045134 4.739786 7.332629 3.446166 7.017343 3.913949 2.173291 3.440608 1.095492 8.991096 2.181327 9.282300 5.523055 6.474823 6.084205 6.329465 8.023508 6.948600 3.849009 5.507089 4.813073 7.639331 8.240035 5.011805 2.492679 4.349723 0.000000 7.111449 7.753658 8.302328 2.055948 3.771066 5.575083 7.013921 4.442047 6.773480 7.586580 5.008016 7.324025 6.024476 3.279847 5.890034 7.380859 7.138600 8.412173 1.101359 8.313405 2.198349 4.378597 5.723049 7.325555 5.689734 7.627268 8.637152 7.545580 4.337044 5.670893 6.330360 8.122557 4.997077 7.761153 7.337674 9.434123 0.000000 6.477250 6.840931 7.679212 2.123884 2.470180 4.827209 6.751985 4.069389 6.549635 7.059438 4.909159 6.456959 6.194895 2.588195 6.452362 7.393677 7.797426 8.593515 1.103971 8.776426 2.190113 4.332035 5.566778 7.319827 4.645251 7.145937 8.116484 7.457081 4.485058 5.303691 5.391663 7.119404 5.781836 7.527445 8.211784 9.515801 1.810634 0.000000 6.110557 7.703131 5.816121 7.704753 8.660932 6.686856 5.273855 6.221383 6.254251 7.595523 5.466134 8.265701 3.945503 7.599580 3.443135 3.447855 2.183441 2.182288 9.121450 1.095972 9.527353 5.795212 6.579062 5.975739 7.605812 8.360089 7.594550 4.350096 5.918588 5.980418 8.468943 9.266460 4.348339 4.346230 2.516051 2.517642 9.278055 9.810218 0.000000 6.882109 7.618289 7.653718 2.805271 2.870650 5.170782 7.470474 4.299883 7.748635 8.429920 4.343673 7.711190 5.756103 3.033971 6.228105 6.872278 7.627217 8.163294 2.182640 8.498108 1.102761 4.948986 6.931336 8.556001 4.878011 8.794388 9.368275 8.004143 3.664374 4.391212 6.779532 8.451976 5.678940 6.890168 8.162698 9.036130 3.111822 2.515058 9.569257 0.000000 7.441980 8.415557 8.230847 2.730684 4.017019 5.835716 7.673699 4.612599 7.915193 8.855729 4.398447 8.428488 5.518328 3.608872 5.597120 6.802609 6.908551 7.918765 2.184581 7.970835 1.103609 4.956083 7.038701 8.539223 5.842967 9.176699 9.799401 8.049197 3.420328 4.767438 7.529230 9.293332 4.837120 7.086834 7.245182 8.895394 2.552108 3.108101 8.976375 1.797320 0.000000 8.255580 8.918570 9.181980 3.447458 4.154310 6.548055 8.601578 5.545519 8.649816 9.360703 5.705023 8.772235 6.982370 4.192939 7.153616 8.235661 8.499799 9.430605 2.166798 9.553373 1.105736 5.934393 7.697320 9.355657 6.344075 9.548169 10.375780 9.136803 4.884686 5.965890 7.758402 9.493013 6.385363 8.404166 8.840624 10.383049 2.538228 2.552280 10.580314 1.787315 1.788406 0.000000 0.2907228 0.2401445 0.1601319 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= 250 250 251 251 252 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 13151 LenP2D= 40682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.10D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1295.80524469909 -1295.65378707050 0.151457628591 -1296.12553974971 -0.471752679215 -1296.32584763974 -0.200307890032 -1296.39112189015 -0.065274250410 -1296.39736970856 -0.006247818412 -1296.39904338619 -0.001673677624 -1296.39934846581 -0.000305079619 -1296.39937646794 -0.000028002128 -1296.39956270314 -0.000186235202 -1296.39956113320 0.000001569933 -1296.39956363933 -0.000002506123 -1296.39956370051 -0.000000061180 -1296.39956378133 -0.000000080821 -1296.39956378735 -0.000000006016 -1296.39956378751 -0.000000000165 -1296.39956378750 0.000000000011 -1296.39956378747 0.000000000033 -1296.39956379 18 1.291893618360e+03 -7.010595245411e+03 2.437809337476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.58969152e-02 -2.33667346e+00 1.31148436e+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 39 40 41 42 15 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005388146 -0.083222841 0.022416391 0.018866908 0.011549810 -0.005175152 -0.055164099 0.102960231 -0.032537141 -0.000989921 0.000835422 0.020489983 0.007486521 0.007911783 -0.069986006 -0.003464731 0.002418525 -0.003167835 0.001603350 -0.014598783 0.003680694 0.009161460 -0.015639667 -0.001926001 0.001128959 -0.001880087 0.014489531 0.005764860 0.001680742 0.008043573 -0.012978292 0.005990479 -0.009865968 0.030819875 -0.005614270 -0.003799625 -0.002103278 -0.000268287 -0.010350333 0.000367017 0.004581274 0.066213270 -0.000059346 -0.005352752 0.000243307 0.000219207 0.011127163 -0.009146043 -0.002598072 -0.007606090 0.008894690 -0.000530205 0.011821767 0.002339555 0.004390646 -0.008228911 0.004253181 -0.002295871 0.005401666 0.010083887 -0.007762165 -0.000146324 -0.008033166 -0.002434264 0.004512057 -0.015297457 0.000842447 0.001556603 -0.001708872 0.000112593 0.001430778 -0.005867720 0.003920378 -0.000501700 0.010189562 -0.000736155 -0.002590959 -0.002284650 -0.003107575 -0.002629226 -0.002934651 0.004591477 0.006577956 -0.007464787 0.002885495 -0.002452564 0.002843529 0.004075370 -0.002833024 0.003853997 -0.001136372 -0.001047697 0.002435952 -0.000747115 -0.007141574 0.003881120 -0.000147627 -0.005867898 -0.001333833 -0.000922582 -0.003319278 0.001861354 -0.001612574 -0.002924012 0.003941892 0.000160627 0.003454017 0.000650766 -0.000797551 -0.004279985 -0.006026681 -0.001002570 -0.002631854 -0.001002404 -0.001290443 0.001978933 0.004722440 0.001510739 0.000969006 -0.001662440 -0.001745482 -0.000347818 0.005291596 0.000330216 -0.005632612 -0.001249504 0.102960231 0.017065562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1296.43441321625 -1296.43457418701 -0.000160970762 -1296.43457169127 0.000002495734 -1296.43457550767 -0.000003816399 -1296.43501024829 -0.000434740613 -1296.43500995173 0.000000296553 -1296.43501088666 -0.000000934928 -1296.43501116020 -0.000000273539 -1296.43501120955 -0.000000049348 -1296.43501121029 -0.000000000743 -1296.43501121051 -0.000000000218 -1296.43501121057 -0.000000000058 -1296.43501121060 -0.000000000033 -1296.43501121 13 1.290687079439e+03 -6.925563075127e+03 2.396266817253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 -76.489360 -18.820982 -18.777637 -18.771185 -18.721635 -14.006622 -14.004898 -10.042781 -9.969802 -9.966786 -9.953130 -9.948668 -9.914722 -9.910398 -9.909958 -9.906730 -9.905280 -9.905272 -9.904374 -9.902602 -9.897385 -6.458697 -4.675433 -4.674563 -4.674328 -1.023278 -0.946861 -0.938335 -0.870644 -0.831520 -0.819530 -0.776101 -0.726234 -0.710736 -0.705327 -0.671313 -0.665585 -0.618060 -0.612557 -0.594415 -0.568097 -0.543371 -0.528163 -0.524097 -0.512967 -0.487093 -0.467165 -0.458787 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29.116968 29.117633 29.118577 22.047389 22.046866 15.956007 15.959622 15.958303 15.959589 15.960093 15.955561 15.957354 15.955921 15.955979 15.956793 15.956241 15.954879 15.955853 15.954424 15.609206 14.675608 14.672885 14.676779 2.482924 2.794252 2.427597 2.595939 2.130375 1.886009 1.494317 1.591115 1.592435 1.559156 1.605221 1.686616 1.625881 1.603874 1.756489 1.679841 1.433195 1.426440 1.450307 1.664209 1.387476 1.395107 1.045444 1.414961 1.575210 1.473416 1.576233 1.561737 1.502730 1.404407 1.347239 1.312816 1.443885 1.346972 1.450557 1.202884 1.339901 1.393151 1.376925 1.595617 1.390973 1.342381 1.888043 1.280418 1.226616 1.797258 1.516343 1.383672 2.025864 2.317377 2.329827 2.039456 1.855856 1.710242 1.580511 1.623052 1.695532 1.979546 2.221362 1.448801 1.499421 3.131623 2.441283 2.245993 1.551831 1.530062 1.596568 1.445775 1.120277 2.004544 1.576120 1.255428 1.338968 1.315851 1.597983 1.502574 1.227216 1.255676 1.224046 1.381819 1.238085 1.183523 1.283354 1.498789 1.376865 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2.794717 3.062755 2.794676 2.945947 2.799092 2.758997 3.147423 3.282975 3.627843 3.059302 5.034326 5.094902 5.052793 5.307499 11.474746 11.512343 11.529584 25.463527 57.408784 57.406062 57.409442 57.409501 57.409905 57.400199 57.403019 57.381448 57.403272 57.375555 57.394077 57.388201 57.391281 57.382277 80.071530 80.074516 105.848407 105.846814 105.843363 105.843777 431.517530 1.290687079439D+03 PT6908S 2018-01-24T14:34:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1.362248 -0.468219 -0.607824 -0.256483 -0.198942 -0.702018 -0.687191 -0.150175 -0.368594 -0.352228 -0.616410 -0.315561 0.459849 0.204347 -0.408645 -0.411359 -0.246000 -0.246677 -0.260236 -0.255575 -0.685960 0.271955 0.211997 0.227927 0.333749 0.205056 0.236810 0.360035 0.228591 0.258363 0.225496 0.230648 0.249187 0.301356 0.230944 0.241293 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2.9962385,-5.7549516,2.7587131,-2.9643684,6.9487285,9.1079595 C01 [X(C14H21N2O4P1)] -0.1051289 -2.5949929 1.2932159 @ -0.000275313 0.000263571 -0.000050428 0.000001074 0.000005261 0.000103585 0.000024359 -0.000135273 0.000034805 -0.000002110 -0.000017869 0.000097633 0.000048683 0.000032871 -0.000119581 -0.000015827 0.000000050 0.000072163 -0.000026968 -0.000136157 -0.000133397 0.000185781 0.000171397 0.000011443 0.000041354 0.000014298 0.000144448 -0.000031712 -0.000046768 -0.000034037 -0.000190030 0.000081147 0.000065659 0.000199225 -0.000050529 -0.000053969 0.000011004 0.000019740 -0.000120290 -0.000005414 -0.000138259 -0.000002673 0.000005047 -0.000028502 0.000035988 0.000033838 0.000032514 -0.000015837 0.000002875 -0.000043883 0.000034987 0.000026742 0.000072898 -0.000011091 -0.000024020 0.000064607 0.000036125 -0.000030628 0.000013540 0.000060708 -0.000005811 -0.000096357 -0.000011145 -0.000051903 -0.000022078 -0.000100549 -0.000017484 0.000011303 -0.000026939 0.000013593 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AuxInfo=1/0/N:21,19,20,17,18,10,15,16,9,12,11,13,8,14,7,6,5,3,4,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,17.1,18.1,21.4/rA:42P4OO1OO1NNCCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s9;s8;s2s10;s11;s4s5s8;s13;s13;s15;s16;s4;s17s18;s19;s8;s9;s9;s6;s10;s10;s7;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000244427 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H21N2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.1345609999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,10,15,16,9,12,11,13,8,14,7,6,5,3,4,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,17.1,18.1,21.4/rA:42P4OO1OO1NNCCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s9;s8;s2s10;s11;s4s5s8;s13;s13;s15;s16;s4;s17s18;s19;s8;s9;s9;s6;s10;s10;s7;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29752.inp" -scrdir="/scratch/" chk=000244427-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 000244427 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 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000365 0.000088 0.080612 0.026524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.974315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1942.1741795890 260 600 260 83 83 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 42 42 42 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 0 291.1345609999998 AuxInfo=1/0/N:21,19,20,17,18,10,15,16,9,12,11,13,8,14,7,6,5,3,4,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,17.1,18.1,21.4/rA:42P4OO1OO1NNCCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s9;s8;s2s10;s11;s4s5s8;s13;s13;s15;s16;s4;s17s18;s19;s8;s9;s9;s6;s10;s10;s7;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753423 0.000000 1.588588 2.756996 0.000000 5.163290 5.994202 6.272511 0.000000 4.446787 4.854952 5.474927 2.334380 0.000000 1.736002 2.677852 2.873609 3.613411 2.735698 0.000000 1.722992 2.744743 2.803373 5.221748 5.208158 2.726229 0.000000 2.861935 4.025754 3.875075 2.404387 2.477442 1.464846 3.193841 0.000000 2.795682 3.077436 4.131626 5.266937 5.397950 3.397169 1.480541 3.747257 0.000000 3.152683 2.508703 4.462812 6.155395 5.792710 3.904820 2.510764 4.660300 1.549072 0.000000 3.614931 5.107293 4.050493 3.049282 3.427893 2.582273 3.981009 1.583411 4.872292 5.940640 0.000000 2.740653 1.490496 4.074680 5.821488 4.901031 3.214376 2.997554 4.286862 2.563321 1.541564 5.647624 0.000000 3.727191 5.427884 3.901971 4.169698 4.842226 3.365705 3.651508 2.582143 4.719778 5.984140 1.521209 6.021553 0.000000 4.083152 4.835309 5.167072 1.388115 1.253727 2.404044 4.511304 1.532965 4.731279 5.433565 2.536937 4.849979 3.850727 0.000000 4.682120 6.314509 5.042546 4.329802 5.590515 4.350742 4.100394 3.327892 4.894819 6.344067 2.541868 6.661973 1.420968 4.430096 0.000000 3.576429 5.323757 3.189798 5.453721 5.733944 3.781448 3.673387 3.512104 5.010047 6.142737 2.568582 6.183133 1.417880 4.908981 2.442210 0.000000 5.366996 7.004063 5.530585 5.677412 6.941534 5.418743 4.525036 4.584604 5.334465 6.822927 3.848240 7.371384 2.464478 5.784536 1.412028 2.827074 0.000000 4.430850 6.121901 3.910170 6.575309 7.057486 4.970781 4.136701 4.718539 5.436222 6.632106 3.864821 6.938207 2.459322 6.158776 2.818498 1.414682 2.444741 0.000000 6.484531 7.115940 7.606323 1.500915 2.780762 4.846930 6.633397 3.803955 6.545094 7.281262 4.373780 6.830674 5.580157 2.459215 5.702021 6.868712 7.042936 8.017915 0.000000 5.261296 6.919780 5.052163 6.675833 7.586266 5.683301 4.543113 5.164319 5.592435 6.960063 4.370185 7.499952 2.849542 6.534019 2.448971 2.454302 1.415883 1.413896 8.099572 0.000000 7.239404 8.008139 8.132894 2.494625 3.341059 5.550010 7.585109 4.491166 7.724500 8.500723 4.599948 7.943321 5.884127 3.213685 6.106317 7.132319 7.472875 8.333998 1.530211 8.488248 0.000000 3.056005 4.202641 4.226986 2.524144 3.245902 2.116007 2.755806 1.105991 3.067441 4.218671 2.183239 4.204074 2.633319 2.150667 2.936874 3.652723 4.078471 4.618846 3.996036 4.800002 4.912562 0.000000 3.202374 3.542927 4.679534 4.350629 4.705206 3.202908 2.142671 3.240467 1.112032 2.181295 4.516402 2.847560 4.587528 3.976869 4.661991 5.181011 5.306414 5.764659 5.559034 5.826230 6.815819 2.446229 0.000000 3.693781 4.048873 4.837554 5.944867 6.365914 4.397957 2.101364 4.569042 1.104376 2.190476 5.534167 3.516893 5.132233 5.591363 5.048138 5.381762 5.225248 5.543727 7.230429 5.471787 8.436970 3.736568 1.782758 0.000000 2.390692 2.848582 3.307822 3.828869 2.292463 1.026216 3.650504 2.108947 4.218154 4.451504 3.106957 3.437426 4.136745 2.462290 5.206588 4.515021 6.338470 5.782017 4.830302 6.587419 5.414610 2.952128 3.986376 5.272712 0.000000 4.191572 3.449284 5.557589 6.446799 6.209980 4.702340 3.453933 5.310156 2.179673 1.108038 6.686471 2.167459 6.788096 5.875326 7.006025 7.081107 7.488186 7.554924 7.437519 7.752232 8.768984 4.771683 2.470263 2.534064 5.190807 0.000000 3.437916 2.724343 4.439283 7.130545 6.709942 4.573589 2.800814 5.437752 2.184969 1.105504 6.571992 2.171186 6.441691 6.357038 6.830984 6.371789 7.136688 6.693721 8.312788 7.071715 9.484127 5.027007 3.094348 2.498622 5.124451 1.792420 0.000000 2.378183 3.588414 2.951353 5.749426 5.958021 3.457728 1.019345 3.720996 2.177355 3.308120 4.155028 3.960210 3.443857 5.153430 3.749431 3.252766 3.881722 3.397532 7.215920 3.716616 8.089553 3.225528 2.868085 2.337071 4.418594 4.207702 3.376462 0.000000 4.655833 6.066062 5.155312 2.604774 3.499755 3.446053 4.894610 2.190354 5.616709 6.738353 1.106056 6.465736 2.153114 2.552004 2.696977 3.385880 4.077860 4.563011 3.763202 4.844303 3.791609 2.649413 5.093981 6.222283 3.850295 7.378589 7.453717 5.060061 0.000000 3.672521 5.099061 3.797702 3.725922 3.477520 2.674305 4.459344 2.187340 5.485949 6.371916 1.104456 5.863482 2.183356 2.946008 3.441356 2.716858 4.629040 4.117985 4.883547 4.902715 4.891377 3.058567 5.238339 6.240279 2.911695 7.196538 6.933664 4.664173 1.790973 0.000000 3.003353 2.131178 4.482739 4.933658 3.983422 2.831237 3.310718 3.726949 2.799002 2.196187 5.220743 1.110081 5.819443 3.999104 6.429720 6.213622 7.305195 7.113102 5.828642 7.618609 6.977439 3.695214 2.633168 3.825186 2.945561 2.543986 3.100508 4.328397 5.907941 5.484397 0.000000 3.647059 2.055120 4.793577 6.724797 5.596871 4.147918 4.018883 5.295507 3.529795 2.202581 6.660295 1.102150 7.082203 5.723595 7.759024 7.179686 8.453707 7.921932 7.613627 8.530862 8.726307 5.274436 3.841653 4.368799 4.182684 2.515515 2.530255 4.935462 7.475443 6.792412 1.804747 0.000000 5.213172 6.722896 5.807500 3.679493 5.326733 4.585959 4.589274 3.324616 5.114971 6.572464 2.733284 6.879269 2.180525 4.103009 1.097874 3.436988 2.176402 3.916348 4.946299 3.442265 5.391228 2.831276 4.651203 5.274649 5.385384 7.098561 7.197015 4.403709 2.509402 3.762866 6.491231 7.976851 0.000000 3.278449 4.940887 2.538355 5.756242 5.592855 3.563556 3.861636 3.641093 5.280118 6.191768 2.786870 6.004343 2.181262 4.979646 3.438335 1.094954 3.921759 2.174444 7.116232 3.441741 7.309346 4.039906 5.518280 5.801327 4.119579 7.199727 6.369836 3.601004 3.723220 2.511775 6.082600 6.917457 4.346796 0.000000 6.274192 7.840036 6.546016 6.120772 7.641699 6.286701 5.248815 5.355646 5.842988 7.374118 4.718700 8.060489 3.454868 6.431951 2.177517 3.923194 1.096166 3.439722 7.401855 2.181785 7.872975 4.713895 5.747451 5.572711 7.222277 7.923938 7.704784 4.601659 4.783700 5.580385 7.965983 9.142944 2.503988 5.017919 0.000000 4.789911 6.380935 3.943847 7.547784 7.822432 5.581089 4.632284 5.552392 5.995940 7.045134 4.739786 7.332629 3.446166 7.017343 3.913949 2.173291 3.440608 1.095492 8.991096 2.181327 9.282301 5.523055 6.474823 6.084205 6.329465 8.023508 6.948600 3.849009 5.507089 4.813072 7.639331 8.240035 5.011805 2.492679 4.349723 0.000000 7.111448 7.753658 8.302327 2.055948 3.771066 5.575083 7.013920 4.442046 6.773480 7.586580 5.008016 7.324025 6.024476 3.279847 5.890033 7.380859 7.138600 8.412172 1.101359 8.313404 2.198349 4.378597 5.723049 7.325555 5.689734 7.627268 8.637152 7.545579 4.337044 5.670893 6.330359 8.122557 4.997076 7.761153 7.337673 9.434123 0.000000 6.477249 6.840931 7.679212 2.123885 2.470180 4.827208 6.751985 4.069389 6.549635 7.059438 4.909160 6.456959 6.194895 2.588195 6.452362 7.393677 7.797426 8.593515 1.103971 8.776426 2.190112 4.332035 5.566778 7.319827 4.645251 7.145937 8.116483 7.457081 4.485058 5.303691 5.391662 7.119404 5.781836 7.527445 8.211783 9.515801 1.810635 0.000000 6.110558 7.703131 5.816120 7.704753 8.660932 6.686856 5.273855 6.221384 6.254251 7.595523 5.466134 8.265701 3.945503 7.599580 3.443136 3.447855 2.183441 2.182288 9.121450 1.095973 9.527353 5.795213 6.579062 5.975739 7.605813 8.360089 7.594550 4.350096 5.918589 5.980418 8.468943 9.266460 4.348340 4.346230 2.516051 2.517643 9.278055 9.810219 0.000000 6.882109 7.618289 7.653718 2.805271 2.870650 5.170781 7.470473 4.299883 7.748635 8.429920 4.343673 7.711190 5.756103 3.033971 6.228104 6.872278 7.627218 8.163294 2.182641 8.498107 1.102761 4.948985 6.931336 8.556001 4.878011 8.794388 9.368275 8.004142 3.664374 4.391212 6.779531 8.451976 5.678940 6.890168 8.162698 9.036130 3.111822 2.515058 9.569257 0.000000 7.441980 8.415558 8.230847 2.730685 4.017020 5.835716 7.673699 4.612599 7.915193 8.855730 4.398448 8.428488 5.518329 3.608872 5.597120 6.802610 6.908552 7.918766 2.184582 7.970836 1.103610 4.956083 7.038701 8.539224 5.842968 9.176700 9.799401 8.049197 3.420328 4.767439 7.529230 9.293332 4.837120 7.086835 7.245182 8.895395 2.552108 3.108102 8.976376 1.797320 0.000000 8.255580 8.918570 9.181980 3.447459 4.154310 6.548055 8.601578 5.545519 8.649816 9.360703 5.705024 8.772235 6.982371 4.192940 7.153617 8.235662 8.499800 9.430605 2.166798 9.553374 1.105737 5.934393 7.697320 9.355657 6.344075 9.548169 10.375780 9.136802 4.884687 5.965891 7.758401 9.493013 6.385363 8.404167 8.840624 10.383050 2.538228 2.552280 10.580314 1.787315 1.788406 0.000000 C14H21N2O4P 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 0 291.1345609999998 AuxInfo=1/0/N:21,19,20,17,18,10,15,16,9,12,11,13,8,14,7,6,5,3,4,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,14.3,17.1,18.1,21.4/rA:42P4OO1OO1NNCCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s9;s8;s2s10;s11;s4s5s8;s13;s13;s15;s16;s4;s17s18;s19;s8;s9;s9;s6;s10;s10;s7;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2907228 0.2401445 0.1601319 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= 14878 NPrTT= 74423 LenC2= 13151 LenP2D= 40682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.10D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 251 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1295.83298901651 -1295.48958049625 0.343408520259 -1296.05651716944 -0.566936673186 -1296.32091240193 -0.264395232492 -1296.42304398061 -0.102131578678 -1296.43223941007 -0.009195429463 -1296.43461865512 -0.002379245047 -1296.43491991206 -0.000301256938 -1296.43498545707 -0.000065545012 -1296.43498951361 -0.000004056545 -1296.43500252125 -0.000013007639 -1296.43500042893 0.000002092323 -1296.43500359714 -0.000003168215 -1296.43500366064 -0.000000063498 -1296.43500373492 -0.000000074280 -1296.43500373909 -0.000000004163 -1296.43500373943 -0.000000000346 -1296.43500373950 -0.000000000072 -1296.43500373949 0.000000000011 -1296.43500374 19 1.290687065739e+03 -6.925563343132e+03 2.396267094065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541462. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 2.82D+02 5.14D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 7.43D+01 2.63D+00. 126 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.45D-01 4.97D-02. 126 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 5.55D-05 4.70D-04. 76 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 8.36D-09 9.15D-06. 9 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.17D-12 8.35D-08. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 6.01D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.72D-15 Solved reduced A of dimension 592 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.110 19.237 192.253 -8.394 13.244 169.142 354.198 51.920 310.652 -38.642 51.606 345.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4337.700S 2018-01-24T14:52:50.000+01:00 -76.48937 -18.82099 -18.77764 -18.77118 -18.72166 -14.00662 -14.00490 -10.04278 -9.96980 -9.96678 -9.95314 -9.94867 -9.91472 -9.91041 -9.90994 -9.90671 -9.90527 -9.90526 -9.90436 -9.90259 -9.89738 -6.45870 -4.67544 -4.67457 -4.67434 -1.02328 -0.94686 -0.93834 -0.87065 -0.83152 -0.81953 -0.77609 -0.72623 -0.71074 -0.70532 -0.67130 -0.66558 -0.61807 -0.61255 -0.59441 -0.56810 -0.54336 -0.52816 -0.52409 -0.51296 -0.48709 -0.46716 -0.45877 -0.44517 -0.44001 -0.43211 -0.42352 -0.41577 -0.41226 -0.40434 -0.40087 -0.39714 -0.38957 -0.38580 -0.37677 -0.36983 -0.36475 -0.35588 -0.35182 -0.34286 -0.33686 -0.33047 -0.32443 -0.32273 -0.31518 -0.30800 -0.29858 -0.29415 -0.28101 -0.27166 -0.24701 -0.24313 -0.23339 -0.23200 -0.22366 -0.21940 -0.20843 -0.19888 -0.06358 -0.03777 -0.03504 -0.01174 0.02346 0.03622 0.05070 0.05726 0.07586 0.07869 0.09054 0.09201 0.09413 0.10104 0.10317 0.10882 0.11079 0.11495 0.12110 0.12873 0.13158 0.13472 0.13950 0.14564 0.14956 0.15360 0.15956 0.16095 0.16578 0.17260 0.17929 0.18011 0.18639 0.19013 0.19610 0.20212 0.20358 0.20631 0.21993 0.22562 0.23380 0.23794 0.25256 0.25931 0.26256 0.26767 0.27734 0.28261 0.28804 0.28964 0.29678 0.29995 0.30524 0.31618 0.31759 0.32871 0.33263 0.33561 0.34492 0.35209 0.35531 0.36327 0.36621 0.37110 0.37830 0.38433 0.38976 0.40046 0.40552 0.41200 0.41656 0.42357 0.42859 0.43293 0.44640 0.45149 0.45919 0.47231 0.47935 0.49156 0.50030 0.51007 0.52838 0.53868 0.54845 0.56517 0.57286 0.59352 0.60818 0.62019 0.62522 0.63947 0.65881 0.66665 0.68404 0.70131 0.71905 0.74175 0.74249 0.75028 0.78245 0.78448 0.79747 0.80319 0.82569 0.83710 0.84870 0.86418 0.87289 0.88370 0.88989 0.90908 0.91244 0.91798 0.92901 0.93278 0.95157 0.95838 0.97339 0.98109 0.98679 1.00616 1.02533 1.03553 1.04559 1.06209 1.06964 1.07746 1.08358 1.09111 1.09981 1.11208 1.12970 1.13691 1.15015 1.15661 1.17055 1.17348 1.21971 1.22781 1.24839 1.31055 1.33126 1.33847 1.37904 1.44124 1.45188 1.51428 1.60361 1.67605 1.70430 1.74259 4.67363 4.72739 4.78515 6.32030 22.31013 22.42784 22.47366 22.47915 22.54655 22.55715 22.55903 22.60048 22.62027 22.63324 22.65124 22.67699 22.68447 22.78197 31.46127 31.51529 41.50146 41.51060 41.53264 41.54445 166.68494 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 P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1.395201 -0.466916 -0.598598 -0.263383 -0.242035 -0.802222 -0.748128 -0.094484 -0.337039 -0.354619 -0.573689 -0.300321 0.470350 0.213397 -0.396840 -0.388270 -0.235865 -0.251407 -0.258132 -0.252670 -0.664570 0.273444 0.206416 0.230123 0.365329 0.199792 0.233803 0.362186 0.225532 0.236614 0.208804 0.234460 0.236089 0.280217 0.223565 0.238463 0.226463 0.237235 0.228941 0.252134 0.227728 0.222903 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 P O O O O N N C C C C C C C C C C C C C C 1.395201 -0.466916 -0.598598 -0.263383 -0.242035 -0.436893 -0.385942 0.178961 0.099499 0.078976 -0.111542 0.142943 0.470350 0.213397 -0.160751 -0.108053 -0.012300 -0.012944 0.205565 -0.023729 0.038194 0.00000 -1.53282033e+00 2.23493209e-01 2.45287572e+00 2.13110427e+02 1.92371127e+01 1.92252740e+02 -8.39446574e+00 1.32441298e+01 1.69142230e+02 -7.1774 -4.6343 -0.0009 0.0011 0.0014 6.1638 10.5890 13.9386 28.3527 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8378 13.3959 28.3248 40.1468 52.3541 64.7849 71.3825 87.7848 96.7757 112.4905 144.8122 158.0987 197.4317 206.6776 230.4038 247.4826 252.1074 274.2958 298.5152 313.2352 319.7081 338.2023 367.5492 386.0019 406.0211 415.4006 428.0037 435.2795 483.3530 496.9521 547.5968 555.2713 580.0192 616.3824 620.0024 658.4719 698.4626 705.8584 727.2905 760.4271 775.8066 807.1110 817.7290 821.0889 847.1888 855.1686 877.6429 890.8467 906.0384 917.9041 942.0651 953.6972 974.4078 980.8753 990.0587 995.5626 1013.9040 1027.2116 1040.0703 1054.7844 1081.3404 1095.1039 1101.6468 1118.5225 1126.2327 1138.8842 1157.7603 1171.6137 1192.5808 1194.1320 1202.1801 1215.5649 1218.5453 1255.3701 1266.5960 1278.6189 1292.5677 1311.9315 1336.8426 1341.8155 1343.0532 1353.3394 1356.1559 1377.7691 1382.2314 1392.5228 1421.1192 1437.3573 1441.1328 1458.1799 1458.7888 1460.0136 1464.2689 1473.8643 1484.5289 1485.2015 1590.5281 1612.4335 1631.3002 2939.7901 2974.6221 2994.4913 2994.6707 3001.9235 3021.0753 3033.3393 3052.3597 3066.1506 3072.5010 3085.3062 3089.4315 3096.2316 3110.7825 3122.7484 3127.0910 3140.5462 3152.3132 3165.9726 3500.4063 3593.0560 4.9215 4.4639 4.0395 3.8664 4.1477 4.6958 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