Gaussian 09 GINC-KIMIK2029 CBGUSER 000260957 EM64L-G09RevD.01 16-Feb-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 265.1204609999998 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,17,18,19,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)/rA:43POOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s5;s6;s6;s7;s7;s2s8;s2s9;s3s10;s3s11;s4s12;s4s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11372.inp" -scrdir="/scratch/" chk=000260957.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 000260957 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 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 5 6 7 14 15 16 17 18 19 8 9 10 11 12 13 14 20 21 15 22 23 16 24 25 17 26 27 18 28 29 19 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.7958 1.8128 1.7963 1.4442 1.4437 1.4428 1.443 1.4416 1.443 1.4959 1.4919 1.5004 1.4992 1.4939 1.4948 1.5335 1.1197 1.1149 1.5343 1.1196 1.1109 1.5401 1.1144 1.114 1.5401 1.1138 1.1143 1.5407 1.1232 1.1127 1.5383 1.1143 1.1196 1.1047 1.1048 1.1138 1.104 1.1037 1.1036 1.1036 1.1037 1.1042 1.1035 1.1038 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 5 5 6 14 16 18 1 1 8 1 1 10 1 1 12 5 5 5 14 14 20 5 5 5 15 15 22 6 6 6 16 16 24 6 6 6 17 17 26 7 7 7 18 18 28 7 7 7 19 19 30 2 2 2 8 8 32 2 2 2 9 9 34 3 3 3 10 10 36 3 3 3 11 11 38 4 4 4 12 12 40 4 4 4 13 13 42 1 1 1 2 3 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 7 7 15 17 19 8 9 9 10 11 11 12 13 13 14 20 21 20 21 21 15 22 23 22 23 23 16 24 25 24 25 25 17 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 12 40 41 40 41 41 13 42 43 42 43 43 101.147 111.6041 100.6824 114.696 112.4693 112.2935 118.5173 112.2892 112.509 110.1788 111.5387 109.6899 111.5107 118.5106 110.9211 110.4415 113.7513 107.359 108.0836 110.23 106.905 112.801 106.1289 112.905 109.065 110.3029 105.2029 107.5298 110.0155 113.896 109.3491 108.7746 107.2153 107.5243 113.8933 110.0193 108.8765 109.3303 107.1375 108.1638 113.2185 110.1838 108.6948 108.8472 107.6502 108.4884 109.7107 112.8967 109.3666 109.3126 107.0195 111.7203 107.5646 102.2675 112.2788 112.5026 109.9614 112.4419 106.1141 103.2637 112.0181 112.7075 109.7599 110.5359 102.3697 108.9282 112.2887 111.8199 110.4671 110.6204 108.9016 102.3492 111.8068 112.2648 110.467 110.4763 109.0463 102.4403 111.6489 112.3415 110.4808 110.6524 102.3367 108.8889 112.3252 111.7758 110.4313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 6 6 7 7 5 5 7 7 5 5 6 6 15 15 15 14 14 14 17 17 17 16 16 16 19 19 19 18 18 18 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 1 1 1 13 13 13 1 1 1 12 12 12 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 9 8 9 10 11 10 11 12 13 12 13 8 32 33 9 34 35 10 36 37 11 38 39 12 40 41 13 42 43 14 20 21 14 20 21 15 22 23 15 22 23 16 24 25 16 24 25 17 26 27 17 26 27 18 28 29 18 28 29 19 30 31 19 30 31 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 3 36 37 3 36 37 3 36 37 3 38 39 3 38 39 3 38 39 4 40 41 4 40 41 4 40 41 4 42 43 4 42 43 4 42 43 57.4684 -168.6162 -48.8656 85.0499 179.0195 56.9489 -66.2054 171.724 -69.2238 61.3837 -175.8605 -45.253 36.4073 -87.2442 156.9527 21.3904 -101.3975 143.1572 -58.1361 -177.9239 65.098 58.1013 -65.154 177.8893 59.0283 -64.032 178.8892 -58.5681 -178.4346 64.6608 160.5113 38.7805 -79.2802 26.6901 -95.0407 146.8985 -107.2284 133.4038 18.6618 29.5234 -89.8444 155.4136 175.4916 56.4884 -63.9036 -61.3509 179.6459 59.2538 -176.3825 62.8897 -57.4031 61.2654 -59.4623 -179.7551 -166.8174 72.6646 -47.9465 58.7606 -61.7574 177.6315 170.718 51.2977 -67.9653 -58.4089 -177.8291 62.9078 -63.3567 57.5911 -177.7245 61.6642 -177.388 -52.7035 178.1734 -60.8788 63.8056 -57.3855 62.017 -173.6124 60.2676 179.6702 -55.9592 175.3358 -65.2617 59.1089 58.5585 172.1851 -62.9824 177.9879 -68.3855 56.4471 -65.2248 48.4018 173.2344 -58.4575 63.0996 -172.0965 65.3812 -173.0618 -48.2579 -177.8778 -56.3207 68.4832 -57.8578 63.6753 -171.5659 65.4436 -173.0233 -48.2646 -177.5731 -56.0399 68.7188 56.9586 170.6375 -64.5835 176.5945 -69.7266 55.0524 -66.5377 47.1411 171.9202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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= 13861 NPrTT= 68366 LenC2= 12614 LenP2D= 39538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.01D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00306 0.00439 0.00551 0.00576 0.00633 0.00787 0.00804 0.00838 0.00891 0.01067 0.01343 0.01545 0.01827 0.02359 0.03126 0.03220 0.03253 0.03883 0.04202 0.04260 0.04401 0.04874 0.04981 0.05021 0.05110 0.05431 0.05450 0.05508 0.05564 0.05704 0.05708 0.05864 0.06083 0.06193 0.06224 0.06248 0.06310 0.06354 0.08434 0.08561 0.08613 0.08709 0.08763 0.08821 0.08901 0.08940 0.08985 0.09019 0.09155 0.10463 0.10865 0.10879 0.11419 0.11565 0.11615 0.11629 0.11639 0.11756 0.12176 0.12503 0.12958 0.13221 0.13889 0.15390 0.16230 0.16606 0.16827 0.17894 0.18170 0.20198 0.20568 0.21387 0.21762 0.22124 0.22583 0.23304 0.23976 0.25066 0.26875 0.27290 0.27401 0.27469 0.28433 0.28540 0.28920 0.29810 0.30862 0.31245 0.31370 0.31578 0.31657 0.31797 0.32034 0.32075 0.32147 0.32186 0.32195 0.32265 0.32304 0.32387 0.32498 0.32536 0.32702 0.32850 0.33167 0.33183 0.33225 0.33236 0.33251 0.33275 0.33278 0.33296 0.33297 0.33349 0.33646 0.35745 0.36500 0.37620 0.38006 0.38107 0.38323 0.38632 RFO step: Lambda=-1.68862154D-07. 1 2 3 0.00154803 0.00000217 0.00000000 0.00000264 0.00000197 0.00000197 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.36500 3.47944 3.38206 2.79373 2.80021 2.78338 2.78337 2.78541 2.78585 2.80497 2.80463 2.81203 2.80950 2.79778 2.79872 2.90377 2.10082 2.09226 2.90726 2.10123 2.09186 2.90873 2.08636 2.10837 2.90879 2.10839 2.08810 2.91119 2.10516 2.09152 2.90989 2.08819 2.10466 2.09963 2.08603 2.09744 2.08703 2.08436 2.10217 2.10229 2.08452 2.10153 2.08442 2.08480 2.10261 1.68188 1.92001 1.65291 1.97279 1.92250 1.92339 2.18422 2.07470 2.01492 2.02772 2.01999 1.92132 2.04735 2.18791 1.96388 1.91520 1.94390 1.90892 1.89873 1.92043 1.87631 1.92300 1.94770 1.91234 1.89691 1.91424 1.86873 1.89894 1.90576 1.94574 1.92572 1.90022 1.88763 1.89748 1.94863 1.90746 1.89953 1.92293 1.88792 1.91050 1.94104 1.90840 1.89628 1.92072 1.88680 1.91034 1.89723 1.93392 1.92904 1.89532 1.89815 1.96220 1.91336 1.84009 1.91602 1.93356 1.89640 1.95623 1.90731 1.84586 1.91486 1.93634 1.90148 1.94302 1.83790 1.91489 1.94176 1.91020 1.91497 1.94261 1.91486 1.83751 1.90960 1.94299 1.91519 1.93667 1.91546 1.83840 1.91189 1.94407 1.91623 1.94098 1.83666 1.91144 1.94348 1.91750 1.91216 0.88123 -2.41388 -0.81837 2.16970 -3.00145 0.98775 -1.06813 2.92106 -1.76574 0.91317 2.79775 -0.80653 0.56337 -1.57295 2.67184 0.47246 -1.65409 2.58465 -0.99323 -3.09957 1.12391 0.99572 -1.12037 3.10308 1.01865 -1.09683 3.12460 -1.01622 -3.12275 1.10642 -2.82853 1.35114 -0.72035 0.46191 -1.64160 2.57009 -2.46446 1.70977 -0.35686 0.53821 -1.57075 2.64581 2.89708 0.79434 -1.29028 -1.04694 3.13350 1.04888 -2.89140 1.29598 -0.79191 1.04875 -1.04706 -3.13495 -2.56389 1.62379 -0.45859 0.98277 -1.11274 3.08807 2.60748 0.49897 -1.58595 -0.97790 -3.08641 1.11184 -1.07332 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0.00008 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00035 -0.00007 0.00052 -0.00003 0.00003 0.00009 0.00008 -0.00021 0.00003 -0.00002 0.00028 -0.00012 0.00000 0.00023 0.00009 0.00008 0.00011 -0.00006 -0.00007 -0.00001 -0.00006 -0.00021 -0.00008 0.00019 0.00004 0.00001 0.00006 -0.00006 -0.00005 -0.00011 0.00009 0.00004 0.00009 0.00005 0.00000 0.00008 -0.00008 0.00008 -0.00013 0.00010 -0.00009 0.00010 -0.00015 0.00009 -0.00005 0.00016 0.00005 -0.00008 -0.00011 -0.00010 0.00007 0.00010 -0.00021 0.00017 0.00004 -0.00009 -0.00002 -0.00003 0.00031 -0.00021 0.00001 0.00001 -0.00009 0.00000 0.00003 0.00003 -0.00004 0.00002 -0.00004 -0.00004 -0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00008 0.00004 -0.00004 0.00000 0.00008 -0.00001 -0.00002 -0.00006 -0.00002 0.00015 -0.00003 -0.00002 0.00091 0.00005 0.00050 -0.00037 -0.00027 -0.00037 -0.00031 -0.00041 0.00036 0.00121 0.00055 0.00139 -0.00224 -0.00221 -0.00218 0.00237 0.00216 0.00223 -0.00001 0.00003 0.00004 -0.00012 -0.00008 -0.00007 0.00013 0.00015 0.00016 0.00003 -0.00010 -0.00003 0.00054 0.00050 0.00055 0.00139 0.00135 0.00140 -0.00057 -0.00042 -0.00056 -0.00134 -0.00119 -0.00133 -0.00045 -0.00049 -0.00051 -0.00018 -0.00022 -0.00024 0.00027 0.00034 0.00044 0.00015 0.00022 0.00032 0.00052 0.00069 0.00075 -0.00027 -0.00009 -0.00003 -0.00037 -0.00036 -0.00043 0.00042 0.00043 0.00035 0.00038 0.00021 0.00016 0.00052 0.00035 0.00030 0.00040 0.00023 0.00018 -0.00065 -0.00027 -0.00037 -0.00086 -0.00048 -0.00058 -0.00077 -0.00039 -0.00049 0.00014 0.00015 0.00009 0.00010 0.00010 0.00004 0.00029 0.00030 0.00024 0.00000 -0.00005 -0.00003 -0.00002 -0.00007 -0.00005 -0.00018 -0.00023 -0.00021 0.00003 0.00004 0.00008 -0.00011 -0.00010 -0.00006 -0.00021 -0.00020 -0.00015 -0.00031 -0.00031 -0.00026 -0.00022 -0.00021 -0.00016 -0.00025 -0.00025 -0.00020 0.00014 -0.00055 0.00008 0.00024 -0.00030 -0.00003 0.00004 0.00004 -0.00001 -0.00007 -0.00002 -0.00015 -0.00025 -0.00004 -0.00008 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 0.00003 0.00004 0.00000 0.00004 0.00004 0.00001 -0.00001 0.00007 0.00009 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00031 -0.00011 0.00048 -0.00010 -0.00002 0.00007 -0.00008 -0.00019 0.00007 0.00016 0.00073 0.00001 0.00003 0.00029 0.00015 0.00007 0.00024 -0.00010 0.00007 -0.00017 -0.00012 -0.00026 0.00002 0.00029 -0.00014 -0.00002 0.00012 0.00000 0.00006 -0.00008 -0.00001 -0.00005 0.00007 0.00005 -0.00002 0.00014 -0.00015 0.00010 -0.00011 0.00003 -0.00008 0.00008 -0.00012 0.00011 -0.00002 0.00012 -0.00002 -0.00008 -0.00009 -0.00005 0.00012 0.00026 -0.00046 0.00027 -0.00011 0.00001 0.00004 -0.00010 0.00046 -0.00024 0.00011 -0.00010 -0.00014 0.00002 0.00009 -0.00003 -0.00010 0.00005 -0.00004 -0.00004 -0.00008 0.00006 0.00004 0.00002 0.00000 -0.00005 0.00000 -0.00004 0.00001 0.00011 -0.00003 0.00003 -0.00005 -0.00009 0.00019 -0.00005 -0.00003 0.00093 -0.00069 0.00054 -0.00107 0.00033 -0.00065 0.00025 -0.00073 -0.00046 0.00079 -0.00029 0.00096 -0.00452 -0.00423 -0.00419 0.00473 0.00434 0.00440 0.00007 0.00012 0.00013 -0.00008 -0.00006 -0.00005 0.00005 0.00008 0.00013 0.00011 -0.00011 0.00000 0.00162 0.00134 0.00140 0.00321 0.00292 0.00299 -0.00165 -0.00131 -0.00165 -0.00312 -0.00278 -0.00313 -0.00127 -0.00130 -0.00137 -0.00002 -0.00005 -0.00013 0.00103 0.00120 0.00127 0.00007 0.00024 0.00031 0.00096 0.00114 0.00116 -0.00018 0.00000 0.00002 -0.00084 -0.00078 -0.00087 0.00033 0.00039 0.00030 0.00056 0.00007 0.00005 0.00095 0.00045 0.00043 0.00075 0.00026 0.00023 -0.00106 -0.00047 -0.00063 -0.00129 -0.00069 -0.00085 -0.00124 -0.00065 -0.00081 -0.00003 0.00004 -0.00004 0.00004 0.00011 0.00003 0.00010 0.00017 0.00009 -0.00001 -0.00011 -0.00007 -0.00010 -0.00020 -0.00016 -0.00027 -0.00037 -0.00033 0.00003 0.00000 0.00005 -0.00012 -0.00015 -0.00011 -0.00016 -0.00019 -0.00014 -0.00034 -0.00025 -0.00021 -0.00034 -0.00026 -0.00022 -0.00028 -0.00020 -0.00015 3.36514 3.47889 3.38214 2.79397 2.79991 2.78334 2.78341 2.78545 2.78584 2.80491 2.80461 2.81187 2.80925 2.79774 2.79864 2.90379 2.10083 2.09223 2.90723 2.10122 2.09190 2.90874 2.08637 2.10839 2.90879 2.10841 2.08812 2.91122 2.10520 2.09152 2.90992 2.08824 2.10467 2.09962 2.08609 2.09753 2.08699 2.08437 2.10218 2.10229 2.08452 2.10153 2.08443 2.08483 2.10257 1.68157 1.91990 1.65339 1.97270 1.92247 1.92346 2.18414 2.07451 2.01499 2.02788 2.02072 1.92133 2.04737 2.18821 1.96402 1.91528 1.94414 1.90882 1.89880 1.92026 1.87619 1.92274 1.94773 1.91263 1.89677 1.91421 1.86884 1.89894 1.90581 1.94566 1.92571 1.90017 1.88771 1.89753 1.94861 1.90759 1.89938 1.92304 1.88780 1.91053 1.94096 1.90848 1.89615 1.92082 1.88678 1.91046 1.89721 1.93384 1.92895 1.89527 1.89827 1.96247 1.91290 1.84035 1.91591 1.93357 1.89644 1.95613 1.90776 1.84562 1.91497 1.93624 1.90134 1.94304 1.83799 1.91486 1.94167 1.91026 1.91493 1.94257 1.91478 1.83757 1.90964 1.94301 1.91518 1.93662 1.91546 1.83836 1.91189 1.94418 1.91621 1.94101 1.83661 1.91134 1.94366 1.91745 1.91212 0.88216 -2.41457 -0.81782 2.16863 -3.00112 0.98710 -1.06789 2.92033 -1.76620 0.91396 2.79746 -0.80557 0.55885 -1.57718 2.66766 0.47719 -1.64975 2.58905 -0.99316 -3.09945 1.12404 0.99564 -1.12043 3.10303 1.01870 -1.09675 3.12473 -1.01612 -3.12286 1.10643 -2.82691 1.35248 -0.71895 0.46512 -1.63868 2.57308 -2.46611 1.70846 -0.35852 0.53509 -1.57353 2.64269 2.89581 0.79304 -1.29166 -1.04696 3.13345 1.04875 -2.89037 1.29718 -0.79064 1.04882 -1.04681 -3.13464 -2.56293 1.62493 -0.45743 0.98259 -1.11274 3.08809 2.60664 0.49819 -1.58683 -0.97757 -3.08602 1.11214 -1.07275 1.06157 -3.12712 1.05831 -3.09055 -0.99606 3.10940 -1.03946 1.05503 -1.06448 1.05833 -3.12316 1.07442 -3.08595 -0.98426 3.11206 -1.04831 1.05338 1.01771 3.06195 -1.10217 3.10816 -1.13079 0.98828 -1.10595 0.93828 3.05735 -1.02258 1.09648 -3.06684 1.10333 -3.06079 -0.94093 -3.11272 -0.99366 1.12620 -0.99191 1.12564 -3.03412 1.13063 -3.03501 -0.91158 -3.08988 -0.97234 1.15110 0.98376 3.02625 -1.13522 3.07282 -1.16788 0.95384 -1.12948 0.91301 3.03472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.008039 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.214118e-07 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 5 6 7 14 15 16 17 18 19 8 9 10 11 12 13 14 20 21 15 22 23 16 24 25 17 26 27 18 28 29 19 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.7807 1.8412 1.7897 1.4784 1.4818 1.4729 1.4729 1.474 1.4742 1.4843 1.4841 1.4881 1.4867 1.4805 1.481 1.5366 1.1117 1.1072 1.5385 1.1119 1.107 1.5392 1.1041 1.1157 1.5393 1.1157 1.105 1.5405 1.114 1.1068 1.5398 1.105 1.1137 1.1111 1.1039 1.1099 1.1044 1.103 1.1124 1.1125 1.1031 1.1121 1.103 1.1032 1.1127 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 5 5 6 14 16 18 1 1 8 1 1 10 1 1 12 5 5 5 14 14 20 5 5 5 15 15 22 6 6 6 16 16 24 6 6 6 17 17 26 7 7 7 18 18 28 7 7 7 19 19 30 2 2 2 8 8 32 2 2 2 9 9 34 3 3 3 10 10 36 3 3 3 11 11 38 4 4 4 12 12 40 4 4 4 13 13 42 1 1 1 2 3 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 7 7 15 17 19 8 9 9 10 11 11 12 13 13 14 20 21 20 21 21 15 22 23 22 23 23 16 24 25 24 25 25 17 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 12 40 41 40 41 41 13 42 43 42 43 43 96.3648 110.0086 94.7047 113.0328 110.151 110.2021 125.1465 118.8715 115.4465 116.1798 115.7371 110.0838 117.3044 125.3582 112.5218 109.7331 111.3775 109.373 108.7891 110.0323 107.5047 110.1797 111.5952 109.5693 108.6848 109.6776 107.0701 108.8012 109.1919 111.4826 110.3356 108.8746 108.1533 108.7174 111.6483 109.2894 108.835 110.1759 108.1696 109.4637 111.2132 109.343 108.6486 110.049 108.1057 109.4544 108.7031 110.8052 110.5259 108.594 108.756 112.4259 109.6277 105.4292 109.7798 110.7848 108.6558 112.0838 109.2806 105.7598 109.7134 110.9443 108.9466 111.3268 105.304 109.715 111.2549 109.4466 109.7196 111.3035 109.7132 105.2816 109.4121 111.3252 109.7323 110.963 109.7475 105.3328 109.543 111.3871 109.7921 111.21 105.2328 109.5173 111.353 109.8644 109.5585 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 6 6 7 7 5 5 7 7 5 5 6 6 15 15 15 14 14 14 17 17 17 16 16 16 19 19 19 18 18 18 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 1 1 1 13 13 13 1 1 1 12 12 12 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 8 9 8 9 10 11 10 11 12 13 12 13 8 32 33 9 34 35 10 36 37 11 38 39 12 40 41 13 42 43 14 20 21 14 20 21 15 22 23 15 22 23 16 24 25 16 24 25 17 26 27 17 26 27 18 28 29 18 28 29 19 30 31 19 30 31 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 3 36 37 3 36 37 3 36 37 3 38 39 3 38 39 3 38 39 4 40 41 4 40 41 4 40 41 4 42 43 4 42 43 4 42 50.491 -138.3052 -46.889 124.3149 -171.9702 56.5937 -61.1996 167.3644 -101.1694 52.3206 160.2995 -46.2105 32.2786 -90.1234 153.0854 27.0699 -94.7723 148.0895 -56.9076 -177.5922 64.3953 57.0506 -64.1924 177.7934 58.3642 -62.8438 179.0263 -58.2253 -178.9203 63.3933 -162.0629 77.4149 -41.2729 26.4655 -94.0567 147.2555 -141.2032 97.9624 -20.4467 30.8373 -89.9971 151.5938 165.9906 45.5122 -73.9278 -59.9853 179.5364 60.0963 -165.665 74.2544 -45.3731 60.0887 -59.9919 -179.6194 -146.9 93.0361 -26.2752 56.3085 -63.7554 176.9333 149.3978 28.5891 -90.8685 -56.0297 -176.8384 63.704 -61.4966 60.8194 -179.1739 60.5823 -177.1017 -57.095 178.1128 -59.5712 60.4354 -60.9294 60.6649 -178.9077 61.6335 -176.7722 -56.3448 178.3791 -60.0266 60.4008 58.3123 175.4344 -63.1472 178.0824 -64.7954 56.6229 -63.372 53.7501 175.1685 -58.5889 62.83 -175.7131 63.2222 -175.3589 -53.902 -178.3303 -56.9114 64.5455 -56.834 64.4941 -173.8446 64.7874 -173.8844 -52.2232 -177.0282 -55.7001 65.9612 56.3843 173.4057 -65.0317 176.0791 -66.8995 54.6631 -64.6986 52.3229 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.1204609999998 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,17,18,19,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)/rA:43POOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s5;s6;s6;s7;s7;s2s8;s2s9;s3s10;s3s11;s4s12;s4s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.469624 0.000000 4.564756 8.080602 0.000000 4.600154 5.668234 7.757645 0.000000 1.795782 2.964549 5.396161 5.280223 0.000000 1.812775 5.506295 2.845403 5.388419 2.787414 0.000000 1.796302 4.730359 5.416911 2.846482 2.971014 2.778499 0.000000 2.833291 2.465105 5.669817 5.172911 1.495893 3.249404 3.418507 0.000000 2.735521 2.475774 6.773120 5.616403 1.491943 4.151924 3.665486 2.484427 0.000000 2.722865 6.853966 2.451983 5.584111 4.149567 1.500443 3.191645 4.673813 5.384146 0.000000 2.743963 5.892736 2.453456 6.817816 3.116886 1.499217 4.147489 3.634472 4.436475 2.452513 0.000000 2.725138 4.488489 6.858694 2.450683 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6.091780 5.562124 0.000000 2.824750 4.920487 7.098218 3.399432 3.698280 4.451610 2.148730 4.558241 3.521441 4.811468 5.552663 1.112741 3.430751 5.399787 3.702811 6.295348 6.866368 2.172428 3.870560 4.275701 5.381405 4.570419 2.959413 4.358731 4.911467 5.675835 5.694576 1.804867 0.000000 2.993877 5.386352 4.580225 3.406324 3.775209 2.586536 2.144633 3.487436 4.947437 2.924926 3.956185 3.428162 1.114255 4.884588 5.198344 3.552267 4.423375 3.867664 2.178256 2.774592 3.518127 5.827267 5.285446 2.444237 3.925395 4.785608 4.285268 3.811350 4.273678 0.000000 3.178939 3.915127 6.017164 2.765544 3.265555 3.562473 2.188656 2.666920 4.084717 4.359534 4.763819 2.787573 1.119616 3.712616 3.858635 5.187927 5.525647 3.335548 2.181556 1.620293 3.165713 5.016978 4.586969 3.958023 5.226521 5.585444 4.702055 2.642292 3.813236 1.795942 0.000000 4.538418 2.066174 7.198291 7.015797 2.756490 5.082978 5.407109 2.203743 2.795917 6.572886 4.947200 5.651245 5.467094 1.104684 2.892204 7.314997 5.932772 6.971117 6.820481 3.105045 2.562007 2.440743 3.880814 6.951919 7.079587 5.504680 3.954546 4.937484 5.997008 5.688288 4.697800 0.000000 4.996168 1.996126 7.536204 6.282716 3.465581 5.383979 5.310777 2.206626 3.758906 6.800021 5.597521 5.552438 4.907152 1.104827 3.271112 7.422782 6.366202 6.591547 6.064768 2.483200 2.584157 3.862595 4.847614 6.973708 7.528666 6.395195 4.754769 4.752934 6.195097 5.161261 3.911585 1.809499 0.000000 3.573090 2.053623 7.854079 4.092909 2.833067 5.031581 3.346836 2.964878 2.208174 6.092899 5.818073 2.637990 3.751581 2.995567 1.113814 7.323760 7.102411 3.739240 4.566024 2.778100 4.074558 3.121286 2.591220 5.904651 6.531708 6.258526 5.400467 1.590594 3.024226 4.635627 3.187591 3.718554 3.661694 0.000000 4.633939 2.008597 8.865425 5.857804 3.486804 6.140907 4.913348 3.805994 2.209252 7.322069 6.580027 4.194041 5.473799 3.228778 1.104035 8.563764 7.953304 5.354097 6.373839 4.063491 4.854196 2.522228 2.556692 7.317449 7.612681 6.856296 5.962715 3.251827 4.209758 6.259222 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2.124574 8.004700 6.442156 2.736042 5.363138 4.517481 2.919547 2.179620 6.683627 5.790704 4.708452 4.935917 3.012440 1.109920 7.693116 6.936786 6.138097 6.308028 2.690491 4.017777 3.089913 2.512749 6.698928 7.206272 6.361577 5.057605 4.084418 4.863758 5.233112 4.355543 3.768974 3.713613 0.000000 4.896445 2.074716 8.542662 8.073151 3.443351 6.103546 5.836622 3.827994 2.191179 7.505503 6.135394 6.109533 6.428030 3.317587 1.104407 8.504760 7.334227 7.618191 7.869084 4.029511 4.883046 2.492139 2.530969 7.730074 7.855725 6.516081 5.230640 5.629766 6.028581 6.567774 5.990202 3.648890 4.119887 1.802121 0.000000 5.006927 8.651031 2.060008 6.184796 6.106989 3.431898 5.007874 6.261328 7.415468 2.194716 3.851683 6.197576 4.907141 7.425321 8.571504 1.102998 3.338075 6.234256 4.984333 6.713241 5.385048 7.573793 7.675780 2.572412 2.485537 4.063167 4.898679 7.095971 6.503209 4.198795 5.925442 7.270371 7.804964 8.689622 9.527655 0.000000 4.367376 7.326145 2.124235 5.476607 5.077839 2.730911 4.227209 4.879471 6.500325 2.178726 3.298863 5.586601 3.740781 6.033972 7.434767 1.112422 2.702920 5.791833 4.082652 5.239775 3.906205 6.753247 6.947204 2.497254 3.094674 3.987975 4.108648 6.280203 6.119598 2.803536 4.596928 6.021295 6.264510 7.503885 8.462121 1.811659 0.000000 4.357490 5.870191 2.124255 7.023095 4.263603 2.725406 4.993394 3.842427 5.452722 3.294102 2.178355 6.471648 4.706405 4.447724 6.300760 2.701210 1.112483 7.194443 5.692803 4.592867 2.822611 5.380588 6.186884 4.101896 3.985288 3.094181 2.496610 6.942596 6.881296 3.665054 5.215751 4.108682 4.632149 6.690322 7.231098 3.687666 2.510524 0.000000 4.999656 6.592517 2.059767 8.364228 4.991184 3.430543 6.058859 4.944668 5.880176 3.852428 2.195694 7.481056 6.122238 5.288637 6.932810 3.338013 1.103081 8.292421 7.117198 5.891618 4.135078 5.493541 6.532263 4.897913 4.066636 2.487004 2.570011 8.048859 7.655085 5.175616 6.716052 4.603155 5.642717 7.530070 7.697795 4.109610 3.687924 1.811918 0.000000 4.137555 8.177856 6.744161 2.125325 5.601383 4.765030 2.752312 6.214262 6.570568 4.325281 6.204456 2.180863 3.298005 7.717565 7.383603 5.440040 7.012968 1.112081 2.692911 5.958857 6.156949 7.386324 6.213407 3.304919 4.633623 6.474466 6.728368 3.091850 2.490868 4.082812 4.006499 8.164807 8.318470 6.862323 8.220661 5.613005 5.480194 7.096392 8.053265 0.000000 4.922599 8.189347 8.254077 2.061333 6.040803 5.955026 3.433498 6.588283 6.792636 5.847023 7.390968 2.197555 3.869677 8.004938 7.293796 6.991639 8.313073 1.103028 3.341134 6.085959 6.776253 7.760805 6.349083 4.883097 6.231311 7.743403 7.702572 2.475108 2.580413 4.904001 4.110459 8.631591 8.568300 6.552643 8.041848 7.286913 6.889354 8.272886 9.355971 1.812210 0.000000 5.030874 7.549631 6.331526 2.060351 5.687821 4.893209 3.432916 5.357661 7.013985 4.752811 6.239089 3.864656 2.196669 6.776705 7.389027 5.040446 6.446608 3.340351 1.103231 4.800535 4.981643 7.844102 7.216086 3.928611 5.704015 7.029336 6.617230 4.106374 4.904032 2.591634 2.473636 7.428498 6.890074 6.820268 8.441712 5.410214 4.332465 5.961163 7.533157 3.676612 4.112374 0.000000 4.226135 7.806230 5.347643 2.123037 5.383706 3.977377 2.761390 5.461791 6.720193 3.427925 5.395040 3.303370 2.184828 6.979553 7.450438 3.929758 5.711132 2.694377 1.112653 5.209080 5.023954 7.450086 6.771850 2.423637 4.210689 5.971214 5.999581 4.012600 4.096258 2.495607 3.093993 7.424756 7.323619 7.027308 8.469482 4.138367 3.566045 5.526852 6.808135 2.489019 3.676271 1.810243 0.000000 0.3466758 0.2906618 0.1860792 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= 237 237 238 239 239 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 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= 13861 NPrTT= 68366 LenC2= 12564 LenP2D= 39237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.27D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1201.25420259445 -1201.30685035495 -0.052647760499 -1201.52548568076 -0.218635325811 -1201.53237501141 -0.006889330651 -1201.54104841191 -0.008673400498 -1201.54128625166 -0.000237839754 -1201.54134757114 -0.000061319482 -1201.54135136802 -0.000003796873 -1201.54141764809 -0.000066280077 -1201.54141787640 -0.000000228307 -1201.54141806342 -0.000000187016 -1201.54141836582 -0.000000302409 -1201.54141837435 -0.000000008522 -1201.54141837486 -0.000000000511 -1201.54141837493 -0.000000000070 -1201.54141837496 -0.000000000030 -1201.54141837 16 1.196843259778e+03 -6.421471384628e+03 2.222125453394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.50720929e-02 -1.58940785e-01 2.36939773e-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 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001333770 -0.003883158 0.038774415 0.015467575 -0.006411204 -0.011097260 -0.018622847 0.000911605 0.005930111 0.016117853 0.003810823 -0.010700750 0.007497007 0.014868652 -0.007315900 0.000210753 -0.000218129 0.004475454 0.003494594 -0.008212732 -0.017165545 -0.010762817 -0.006881105 -0.012248623 -0.001586905 -0.020203870 0.007712639 -0.000516804 0.011557394 -0.010628785 -0.000996999 -0.009812808 -0.012788459 0.002316910 0.010697218 0.007782384 -0.006003303 0.012715993 -0.008587760 -0.001938660 -0.003532734 -0.006766836 0.008043354 0.003352488 0.003667060 -0.002596359 0.006529105 0.006301223 -0.003139368 -0.006908268 0.005002860 0.007948057 -0.003653727 0.003231853 -0.000725029 -0.002862982 -0.009549753 -0.002272972 -0.011198727 0.005720399 0.005268753 0.000910058 -0.001179433 0.005911349 0.004840994 0.000255328 -0.004250224 0.003366006 -0.004975466 -0.001374810 -0.006139697 0.000692847 0.001531355 -0.004159049 0.000308307 0.001703007 0.003725148 0.001085029 -0.000489590 0.006451326 0.002176243 -0.006391908 0.008988512 0.000973732 -0.002877389 -0.001314710 -0.003392955 0.004646309 -0.002454803 0.003745435 0.000579754 0.009762541 0.003860714 -0.008209710 -0.002038461 -0.002369680 -0.008743602 -0.001225078 -0.000766064 0.000635716 -0.005147639 0.007392233 -0.000841440 0.004515105 0.007780984 0.005619106 0.005165895 -0.001080066 0.005284824 0.003427364 -0.003598602 0.004983471 -0.003287906 -0.004060913 0.004988391 -0.005579740 -0.001955765 -0.002969013 0.000369227 0.006096178 -0.001181478 -0.001660117 0.007445497 -0.007546381 -0.000531715 -0.001336889 -0.006876759 0.001352906 0.001154575 0.038774415 0.007449156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1201.57507663202 -1201.57512150968 -0.000044877665 -1201.57512141107 0.000000098616 -1201.57522340245 -0.000101991386 -1201.57522366458 -0.000000262125 -1201.57522402488 -0.000000360302 -1201.57522422557 -0.000000200686 -1201.57522423796 -0.000000012396 -1201.57522423871 -0.000000000748 -1201.57522423869 0.000000000021 -1201.57522423868 0.000000000008 -1201.57522424 11 1.196330496269e+03 -6.380660111367e+03 2.202141379419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 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 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 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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37 38 39 40 41 42 43 P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.998315 -0.252300 -0.246915 -0.249839 -0.552417 -0.512658 -0.537045 -0.289903 -0.345686 -0.339834 -0.341986 -0.324376 -0.279036 -0.319698 -0.276672 -0.297246 -0.295569 -0.283316 -0.317822 0.218708 0.233745 0.215897 0.220758 0.231215 0.214178 0.214380 0.230280 0.209137 0.212364 0.230506 0.212166 0.187625 0.221725 0.193731 0.215657 0.215323 0.184969 0.184650 0.215100 0.187658 0.214670 0.217343 0.182217 0.00000 1.31505861e-01 -6.15017138e-02 4.67668539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3343 -0.1563 1.1887 1.2447 -137.3405 -133.6507 -119.2207 0.9557 7.5900 -0.0772 -7.2698 -3.5801 10.8499 0.9557 7.5900 -0.0772 53.2399 -6.9123 -24.2202 -80.0719 -7.0545 27.5766 -6.3980 -1.8830 39.2672 -3.1475 -3667.7230 -4396.9407 -786.8444 95.5553 -6.2018 81.5263 -38.0034 -46.4410 -36.6754 -1245.0554 -678.3445 -758.0865 -16.0252 133.9827 31.9264 0 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0.000004410 -0.000000528 -0.000014605 -0.000004577 -0.000002689 -0.000028439 -0.000006034 -0.000007533 -0.000019832 -0.000000668 -0.000000046 -0.000021231 0.000016763 -0.000005729 0.000004491 -0.000007371 0.000002955 -0.000007959 0.000001313 -0.000010354 0.000006396 0.000005581 0.000011587 0.000032351 0.000008579 0.000009610 -0.000015204 -0.000010188 -0.000001952 0.000011241 -0.000022433 0.000023702 0.000023294 -0.000001887 0.000015635 0.000016383 -0.000001461 0.000003814 0.000001835 -0.000003136 -0.000005299 -0.000000905 -0.000004289 0.000002465 -0.000003351 -0.000006776 0.000010434 -0.000016149 -0.000012901 -0.000011510 0.000001322 0.000011487 -0.000013968 0.000018695 0.000007038 -0.000005545 0.000024861 0.000003698 0.000002094 -0.000007117 0.000007372 265.1204609999998 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,17,18,19,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)/rA:43POOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s5;s6;s6;s7;s7;s2s8;s2s9;s3s10;s3s11;s4s12;s4s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000260957 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H24N3O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.1204609999998 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,17,18,19,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)/rA:43POOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s5;s6;s6;s7;s7;s2s8;s2s9;s3s10;s3s11;s4s12;s4s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12306.inp" -scrdir="/scratch/" chk=000260957-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 000260957 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 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000488 0.000123 0.088062 0.026355 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.480069e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1780.6129673256 246 564 246 78 78 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 0 265.1204609999998 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,17,18,19,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)/rA:43POOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s5;s6;s6;s7;s7;s2s8;s2s9;s3s10;s3s11;s4s12;s4s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726629 0.000000 4.703645 7.533200 0.000000 4.665291 7.690306 7.181314 0.000000 1.780681 2.960817 5.323214 5.611773 0.000000 1.841240 5.408912 2.891664 5.179870 2.699617 0.000000 1.789711 5.517761 5.303756 2.881078 2.924853 2.670916 0.000000 2.901237 2.505995 5.385039 5.742581 1.484329 3.171304 3.472438 0.000000 2.815253 2.505347 6.500823 6.702264 1.484148 3.985849 4.080629 2.509783 0.000000 2.832331 6.877515 2.487512 5.044552 4.106005 1.488061 3.108605 4.568168 5.361955 0.000000 2.824521 5.357997 2.487192 6.654504 3.085581 1.486724 4.070984 3.483775 4.079608 2.438048 0.000000 2.797489 6.178036 6.691503 2.484073 3.854609 4.062931 1.480522 4.532171 4.654828 4.353486 5.419931 0.000000 2.909332 5.673119 5.284647 2.487361 3.519896 3.096158 1.481021 3.429181 4.849233 3.459449 4.465557 2.462746 0.000000 4.170063 1.478377 6.225933 7.220950 2.470749 4.382876 4.971256 1.536610 2.718747 5.837035 4.240190 5.938656 4.942265 0.000000 4.036126 1.481809 7.651633 7.139413 2.478883 5.171669 4.886155 2.755804 1.538456 6.582722 5.317273 5.295380 5.377674 2.468926 0.000000 4.164820 7.566448 1.472898 5.851367 5.096081 2.461692 4.316012 5.191096 6.422973 1.539232 2.874145 5.638128 4.205017 6.326018 7.539806 0.000000 4.158276 6.229204 1.472895 7.271113 4.322366 2.459356 5.045284 4.274684 5.407769 2.873147 1.539266 6.487971 5.055307 4.904127 6.473390 2.415277 0.000000 4.053657 7.577737 7.166491 1.473974 5.254204 4.917050 2.466814 5.762412 6.169331 4.784859 6.375136 1.540537 2.887238 7.235621 6.782404 5.902575 7.238839 0.000000 4.130969 7.177192 5.904270 1.474207 5.017499 4.171394 2.466505 4.956474 6.313632 4.008470 5.604061 2.884090 1.539846 6.456493 6.843402 4.585578 6.016300 2.417988 0.000000 3.321142 2.758136 6.105351 5.163975 2.154556 3.803802 3.345082 1.111707 3.074249 5.053179 4.406806 4.200606 3.049723 2.167365 2.939964 5.694032 5.131608 5.342703 4.508211 0.000000 3.033194 3.455527 4.464202 5.684410 2.125880 2.639631 3.503770 1.107177 3.382048 3.938221 2.910775 4.793084 3.216992 2.180040 3.833173 4.302417 3.393675 5.839325 4.657660 1.789464 0.000000 3.395163 2.762567 6.408809 7.644179 2.157269 4.232986 4.903203 3.044993 1.111922 5.618200 3.928699 5.598839 5.668661 2.873518 2.167779 6.576608 5.221238 7.091717 7.145598 3.841327 3.744527 0.000000 2.800217 3.453347 6.958432 6.589150 2.128056 4.311624 4.029435 3.399590 1.106962 5.524442 4.569039 4.306766 5.060234 3.803706 2.176951 6.766752 6.018485 5.839071 6.404198 3.804771 4.228272 1.784475 0.000000 2.914820 7.174151 3.440644 4.051892 4.363626 2.124479 2.559854 4.813872 5.654923 1.104054 3.394926 3.642596 2.863484 6.229061 6.778424 2.183874 3.869527 3.817895 3.102383 5.069318 4.275806 6.099028 5.709628 0.000000 3.193256 7.449984 2.762587 5.739732 4.607184 2.162205 3.753123 5.313621 5.667969 1.115701 2.716000 4.805974 4.390396 6.494603 7.029547 2.173736 3.286960 5.242746 4.876063 5.886736 4.785778 5.806467 5.687006 1.797577 0.000000 3.189244 6.028173 2.760369 7.239451 3.697711 2.163104 4.608600 4.386312 4.433627 2.717302 1.115711 5.821123 5.246188 5.058481 5.822721 3.286368 2.173255 6.770035 6.294673 5.325725 3.956135 4.134200 4.735109 3.725123 2.516520 0.000000 2.904756 4.385798 3.439991 7.008059 2.515685 2.125247 4.307920 2.835640 3.316154 3.396846 1.104975 5.601293 4.695418 3.301480 4.455095 3.871843 2.182560 6.737090 6.020558 3.886778 2.466821 3.039308 3.987071 4.229651 3.725236 1.798513 0.000000 3.331265 5.749898 7.444306 2.765341 3.901973 4.720473 2.150935 4.420854 4.531361 5.235817 5.999136 1.114005 2.774976 5.711052 4.852636 6.452034 7.077987 2.170667 3.321177 3.878982 4.872692 5.580679 4.215280 4.590556 5.766977 6.491874 5.998138 0.000000 2.785675 6.415260 6.933781 3.438479 3.998796 4.275360 2.121890 4.977727 4.546265 4.546939 5.508808 1.106785 3.412448 6.289160 5.348888 5.980012 6.732603 2.183413 3.872189 4.816626 5.316813 5.416051 3.965280 3.945920 4.752021 5.709469 5.690054 1.797865 0.000000 2.964106 5.554125 4.368185 3.442741 3.419860 2.516309 2.112835 3.110107 4.875150 2.934969 3.750977 3.405315 1.105024 4.572763 5.483311 3.389209 4.107163 3.869847 2.187566 2.977264 2.562977 5.531295 5.268168 2.609733 3.991002 4.644348 4.035621 3.780715 4.221906 0.000000 3.426640 5.162931 6.122766 2.767637 3.544525 3.859880 2.146064 3.190378 4.738004 4.468538 5.091927 2.768468 1.113738 4.588468 4.942994 5.159482 5.700244 3.322061 2.169151 2.479969 3.209006 5.650344 5.021872 3.958350 5.400876 5.944911 5.101457 2.615676 3.778584 1.803589 0.000000 4.318232 2.126875 5.831893 7.891793 2.728926 4.302762 5.424534 2.179717 2.848191 5.756364 3.790120 6.491136 5.530033 1.111074 2.978674 6.174290 4.416572 7.809461 7.044961 3.091062 2.515186 2.575236 3.942446 6.327995 6.291130 4.496412 2.737235 6.409065 6.723859 5.032545 5.362170 0.000000 5.041836 2.067001 6.599091 7.581290 3.435574 5.045878 5.611067 2.187134 3.798839 6.427692 4.909139 6.606159 5.305189 1.103877 3.333292 6.712289 5.288472 7.792687 6.743958 2.494042 2.532338 3.959192 4.866888 6.793281 7.187746 5.823165 4.036730 6.319137 7.086796 4.858906 4.840100 1.799360 0.000000 4.065796 2.124573 8.004700 6.442156 2.736042 5.363138 4.517481 2.919548 2.179620 6.683627 5.790704 4.708453 4.935917 3.012440 1.109920 7.693116 6.936786 6.138098 6.308028 2.690491 4.017777 3.089913 2.512749 6.698928 7.206271 6.361577 5.057605 4.084417 4.863758 5.233112 4.355542 3.768974 3.713613 0.000000 4.896444 2.074716 8.542663 8.073151 3.443351 6.103545 5.836622 3.827994 2.191179 7.505503 6.135394 6.109533 6.428030 3.317588 1.104406 8.504759 7.334227 7.618191 7.869084 4.029510 4.883046 2.492139 2.530969 7.730075 7.855725 6.516081 5.230640 5.629765 6.028580 6.567774 5.990202 3.648890 4.119886 1.802120 0.000000 5.006927 8.651031 2.060007 6.184797 6.106989 3.431899 5.007875 6.261328 7.415468 2.194716 3.851682 6.197576 4.907141 7.425321 8.571505 1.102998 3.338075 6.234257 4.984334 6.713241 5.385047 7.573793 7.675780 2.572413 2.485537 4.063167 4.898680 7.095971 6.503209 4.198794 5.925443 7.270370 7.804963 8.689622 9.527655 0.000000 4.367376 7.326145 2.124234 5.476608 5.077839 2.730912 4.227209 4.879471 6.500325 2.178726 3.298862 5.586602 3.740781 6.033973 7.434768 1.112423 2.702920 5.791833 4.082652 5.239775 3.906205 6.753247 6.947203 2.497254 3.094675 3.987975 4.108649 6.280203 6.119599 2.803535 4.596929 6.021294 6.264510 7.503885 8.462121 1.811659 0.000000 4.357490 5.870191 2.124255 7.023095 4.263603 2.725406 4.993394 3.842427 5.452723 3.294102 2.178355 6.471648 4.706405 4.447724 6.300761 2.701210 1.112483 7.194444 5.692803 4.592868 2.822611 5.380589 6.186884 4.101896 3.985287 3.094181 2.496610 6.942596 6.881296 3.665053 5.215751 4.108681 4.632149 6.690322 7.231098 3.687665 2.510523 0.000000 4.999655 6.592516 2.059768 8.364228 4.991184 3.430543 6.058860 4.944668 5.880176 3.852428 2.195694 7.481056 6.122238 5.288637 6.932810 3.338013 1.103081 8.292422 7.117198 5.891618 4.135078 5.493541 6.532263 4.897914 4.066636 2.487004 2.570011 8.048859 7.655085 5.175616 6.716052 4.603154 5.642717 7.530069 7.697794 4.109609 3.687924 1.811918 0.000000 4.137556 8.177856 6.744162 2.125324 5.601383 4.765031 2.752312 6.214262 6.570568 4.325281 6.204456 2.180862 3.298006 7.717565 7.383603 5.440041 7.012969 1.112081 2.692911 5.958857 6.156949 7.386325 6.213407 3.304919 4.633624 6.474466 6.728369 3.091850 2.490869 4.082813 4.006499 8.164806 8.318470 6.862323 8.220661 5.613006 5.480194 7.096392 8.053265 0.000000 4.922599 8.189346 8.254076 2.061333 6.040803 5.955026 3.433497 6.588283 6.792636 5.847023 7.390967 2.197555 3.869677 8.004938 7.293797 6.991638 8.313072 1.103027 3.341134 6.085958 6.776253 7.760805 6.349082 4.883097 6.231311 7.743403 7.702572 2.475108 2.580413 4.904001 4.110459 8.631591 8.568300 6.552643 8.041848 7.286913 6.889354 8.272886 9.355971 1.812209 0.000000 5.030874 7.549630 6.331525 2.060351 5.687821 4.893209 3.432915 5.357661 7.013984 4.752811 6.239088 3.864656 2.196668 6.776704 7.389027 5.040446 6.446608 3.340350 1.103230 4.800535 4.981642 7.844102 7.216085 3.928611 5.704015 7.029336 6.617230 4.106374 4.904032 2.591634 2.473636 7.428498 6.890074 6.820268 8.441711 5.410214 4.332465 5.961163 7.533157 3.676611 4.112373 0.000000 4.226135 7.806229 5.347643 2.123038 5.383706 3.977378 2.761390 5.461791 6.720193 3.427925 5.395040 3.303370 2.184827 6.979553 7.450438 3.929758 5.711132 2.694377 1.112653 5.209080 5.023954 7.450087 6.771850 2.423637 4.210689 5.971214 5.999581 4.012600 4.096259 2.495607 3.093993 7.424756 7.323619 7.027308 8.469482 4.138368 3.566046 5.526852 6.808135 2.489019 3.676271 1.810243 0.000000 C12H24N3O3P 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 0 265.1204609999998 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,17,18,19,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)/rA:43POOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s5;s6;s6;s7;s7;s2s8;s2s9;s3s10;s3s11;s4s12;s4s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466758 0.2906617 0.1860792 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= 13861 NPrTT= 68366 LenC2= 12564 LenP2D= 39237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.27D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1201.27642188106 -1201.32041497013 -0.043993089067 -1201.55816456720 -0.237749597074 -1201.56565116609 -0.007486598885 -1201.57499187682 -0.009340710730 -1201.57533844051 -0.000346563691 -1201.57540867340 -0.000070232889 -1201.57541465370 -0.000005980306 -1201.57517357268 0.000241081026 -1201.57517396514 -0.000000392457 -1201.57517404060 -0.000000075469 -1201.57517431618 -0.000000275573 -1201.57517432827 -0.000000012090 -1201.57517432924 -0.000000000975 -1201.57517432931 -0.000000000063 -1201.57517432933 -0.000000000020 -1201.57517433 16 1.196330841996e+03 -6.380660955776e+03 2.202141972125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064790. 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= 30381 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= 1.31D-14 1.00D-09 XBig12= 2.16D+02 5.59D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 3.12D+01 8.50D-01. 129 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.45D-01 5.07D-02. 129 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.95D-05 6.56D-04. 72 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 4.41D-09 5.00D-06. 6 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.85D-13 7.39D-08. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.88D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 596 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.416 1.432 190.902 -1.677 5.412 151.037 312.297 2.554 305.454 -2.613 5.773 265.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4219.500S 2018-02-16T19:42:46.000+01:00 -76.39636 -18.76026 -18.75920 -18.75803 -13.99952 -13.99883 -13.99858 -9.94641 -9.94479 -9.94210 -9.94168 -9.94150 -9.94119 -9.93584 -9.93211 -9.93036 -9.92614 -9.92585 -9.92454 -6.36821 -4.58625 -4.58507 -4.57896 -0.93278 -0.93225 -0.92859 -0.84613 -0.81675 -0.81300 -0.70492 -0.70269 -0.69937 -0.65730 -0.61720 -0.61077 -0.60009 -0.58984 -0.58552 -0.55120 -0.50923 -0.50245 -0.48997 -0.46299 -0.46186 -0.44863 -0.42727 -0.42646 -0.42224 -0.42039 -0.41355 -0.40998 -0.40519 -0.40389 -0.38241 -0.37955 -0.37463 -0.36185 -0.35885 -0.35630 -0.35356 -0.34790 -0.34070 -0.33705 -0.33639 -0.31911 -0.31719 -0.31665 -0.31094 -0.26789 -0.25754 -0.25533 -0.25036 -0.21305 -0.20637 -0.20073 -0.19515 -0.17310 -0.16905 -0.00599 0.00985 0.02935 0.05514 0.06088 0.06248 0.07154 0.07852 0.08700 0.09404 0.09778 0.09913 0.10844 0.11123 0.11504 0.11917 0.12604 0.13103 0.13416 0.13553 0.14040 0.14233 0.15076 0.15292 0.15651 0.15867 0.16300 0.16392 0.17039 0.17606 0.17985 0.18447 0.18583 0.18984 0.19684 0.19986 0.20036 0.20692 0.21111 0.21701 0.21856 0.22472 0.23594 0.24021 0.24801 0.25204 0.25822 0.27610 0.28004 0.30221 0.30370 0.30925 0.31655 0.32021 0.32087 0.32555 0.33472 0.34250 0.34842 0.35223 0.36067 0.36571 0.37318 0.37912 0.38223 0.38447 0.38811 0.39114 0.39508 0.40527 0.41728 0.43129 0.43828 0.44484 0.45528 0.47788 0.48502 0.48882 0.51031 0.52095 0.55007 0.56493 0.57966 0.59957 0.63738 0.64119 0.67164 0.69035 0.71648 0.73035 0.76762 0.78243 0.79921 0.81915 0.82955 0.84108 0.85709 0.88239 0.88446 0.89224 0.89973 0.90530 0.91416 0.92455 0.92884 0.94927 0.95385 0.97017 0.97968 0.98058 1.01403 1.02062 1.03287 1.04682 1.07254 1.08119 1.08996 1.09223 1.09781 1.10494 1.10705 1.11295 1.12617 1.12684 1.13534 1.14148 1.15151 1.17107 1.19533 1.20648 1.20881 1.21880 1.24586 1.27122 1.29348 1.30361 1.33685 1.38924 1.44744 1.48799 1.50316 1.50761 1.70062 1.71958 1.76923 4.70918 4.81988 4.84771 6.43127 22.44434 22.46105 22.46469 22.54209 22.55407 22.56228 22.59055 22.59932 22.60288 22.62223 22.64972 22.66528 31.48632 31.48804 31.53996 41.52077 41.52599 41.53168 166.81946 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 P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.998074 -0.252256 -0.246931 -0.249822 -0.552635 -0.512568 -0.537093 -0.289681 -0.345362 -0.339401 -0.342355 -0.323927 -0.279143 -0.319869 -0.276584 -0.297532 -0.295264 -0.283359 -0.317864 0.218688 0.233700 0.215861 0.220701 0.231148 0.214065 0.214428 0.230310 0.209106 0.212231 0.230501 0.212166 0.187656 0.221739 0.193705 0.215629 0.215368 0.185022 0.184589 0.215057 0.187666 0.214666 0.217342 0.182228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O N N N C C C C C C C C C C C C 0.998074 -0.252256 -0.246931 -0.249822 -0.552635 -0.512568 -0.537093 0.162707 0.091200 0.105811 0.102383 0.097410 0.163524 0.089527 0.132749 0.102858 0.104382 0.118974 0.081707 0.00000 7.86914340e-02 -1.34099882e-01 -4.64740891e-01 2.01415635e+02 1.43180544e+00 1.90902179e+02 -1.67704188e+00 5.41172424e+00 1.51036840e+02 -10.3045 -0.0017 -0.0012 0.0011 6.1742 8.7237 29.1705 39.5908 49.2151 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 27.3070 39.5415 48.9756 54.1835 66.5146 76.8100 103.6798 129.5616 154.4973 188.2992 203.0196 223.6119 226.4221 262.9372 274.5277 282.4725 292.8847 304.1529 318.5792 378.5101 400.8054 405.0716 410.6433 457.6730 461.5286 467.2965 475.7101 538.2613 550.4772 557.4844 625.8328 639.2638 648.1730 775.9123 792.8933 793.5221 838.5519 840.2717 843.5444 885.2739 895.3213 896.5720 899.9133 913.0132 928.6980 1015.5088 1016.4852 1023.6659 1040.1637 1046.2588 1048.9133 1051.0440 1051.2933 1065.1763 1070.4326 1071.7277 1073.2724 1092.0290 1101.8111 1109.3814 1140.3064 1157.3746 1164.4107 1182.1212 1189.1201 1196.6930 1225.3439 1231.4717 1239.4980 1244.0730 1265.6118 1269.3853 1271.7395 1282.7103 1299.0230 1319.9742 1323.2506 1328.3548 1337.5777 1338.8766 1350.0280 1352.6935 1354.8759 1359.6974 1364.1496 1364.9130 1367.4222 1438.9030 1441.1677 1446.2666 1447.2167 1447.8875 1452.8724 1457.9918 1463.7901 1467.1110 1470.2142 1482.1286 1486.8465 2901.6056 2904.6262 2917.5760 2919.9050 2928.0779 2936.5287 2940.4893 2942.2551 2947.2326 2949.3190 2955.3945 2967.5493 3013.4675 3021.1151 3031.6388 3043.9367 3044.5185 3057.2337 3057.3767 3060.7541 3072.9392 3074.6073 3077.2243 3077.4987 5.3255 3.2635 4.8189 3.9579 3.0450 3.7644 3.6267 4.2119 3.8956 3.3933 3.9633 4.4873 2.5207 2.5207 2.1921 2.0079 2.5766 3.2412 2.5804 3.2591 2.9607 2.1428 4.4673 2.7648 2.9319 3.7574 4.3369 3.3242 2.3887 3.6810 2.5793 2.4386 2.5136 4.6224 4.1816 4.1889 1.6985 1.6465 1.6935 2.0866 3.3776 2.2861 2.4861 3.4429 3.2747 2.2459 2.1973 2.1340 2.2234 2.1545 2.1279 2.0521 2.1777 2.2771 3.2930 4.1691 4.0753 2.0652 2.2130 2.1951 5.0216 2.3173 3.4124 1.0721 1.1023 1.4300 1.1850 1.2898 1.4701 1.4459 1.2733 1.2171 1.2942 1.2760 1.3934 1.2390 1.2287 1.2274 1.2253 1.2284 1.3151 1.3085 1.2401 1.3138 1.2651 1.2624 1.2861 1.0837 1.0837 1.0948 1.0969 1.0815 1.0869 1.0827 1.0896 1.0848 1.0883 1.0798 1.0800 1.0696 1.0689 1.0677 1.0673 1.0683 1.0674 1.0662 1.0664 1.0665 1.0658 1.0655 1.0646 1.0965 1.0943 1.0938 1.0911 1.0935 1.1000 1.0905 1.0966 1.0957 1.0954 1.0978 1.0972 0.0023 0.0030 0.0068 0.0068 0.0079 0.0131 0.0230 0.0417 0.0548 0.0709 0.0962 0.1322 0.0761 0.1027 0.0973 0.0944 0.1302 0.1767 0.1543 0.2751 0.2802 0.2072 0.4438 0.3412 0.3680 0.4834 0.5782 0.5674 0.4265 0.6740 0.5952 0.5872 0.6222 1.6396 1.5489 1.5540 0.7037 0.6849 0.7100 0.9635 1.5952 1.0827 1.1862 1.6909 1.6641 1.3646 1.3376 1.3175 1.4174 1.3895 1.3794 1.3356 1.4180 1.5222 2.2231 2.8214 2.7658 1.4510 1.5829 1.5917 3.8471 1.8289 2.7260 0.8827 0.9184 1.2066 1.0483 1.1524 1.3307 1.3185 1.2016 1.1555 1.2332 1.2370 1.3853 1.2719 1.2676 1.2761 1.2916 1.2974 1.4122 1.4107 1.3413 1.4311 1.3871 1.3857 1.4169 1.3219 1.3261 1.3492 1.3535 1.3358 1.3518 1.3560 1.3755 1.3758 1.3860 1.3975 1.4067 5.3058 5.3135 5.3546 5.3616 5.3966 5.4229 5.4316 5.4392 5.4582 5.4624 5.4831 5.5236 5.8667 5.8847 5.9228 5.9566 5.9721 6.0575 6.0060 6.0526 6.0958 6.1009 6.1250 6.1228 0.9241 0.1366 0.4146 0.5610 0.7028 1.0761 2.9181 3.8205 5.7078 9.5063 0.7151 4.1354 1.9275 14.2027 3.2702 3.3890 7.8548 4.1381 1.6063 17.4179 10.9159 4.6473 17.4848 0.7007 1.4325 3.7984 6.8473 0.9022 0.7707 6.2624 6.0100 42.8114 20.8169 11.4122 13.8692 6.1033 1.7424 0.0741 3.4806 10.6351 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