Gaussian 09 GINC-KIMIK2022 CBGUSER 000292267 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:15,16,12,14,13,10,11,8,17,18,7,9,6,4,5,3,1,2/E:(1,2)(9,10)(17,18)/CRV:5.3,11.3/rA:42OOOCCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;;s4s6;s4;s3s6;s8s9;s5;s4;s7;s11s13;s6;s6;s1;s2s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27326.inp" -scrdir="/scratch/" chk=000292267.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 000292267 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R44 1 1 2 2 3 3 4 4 4 4 5 6 6 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 5 17 5 18 9 42 5 7 8 12 11 7 9 15 16 13 10 19 20 10 21 22 23 14 24 25 26 27 28 14 29 30 31 32 33 34 35 36 37 18 38 39 40 41 1.4496 1.4444 1.4466 1.4445 1.4358 0.9834 1.5662 1.526 1.5446 1.5398 1.5286 1.5292 1.5634 1.5418 1.5402 1.3414 1.5251 1.1129 1.1074 1.533 1.1136 1.1053 1.1083 1.5299 1.1078 1.105 1.0952 1.0985 1.0989 1.4981 1.0932 1.1087 1.1144 1.0939 1.0987 1.0954 1.0959 1.0941 1.0994 1.5345 1.1016 1.1022 1.102 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 7 7 8 1 1 1 2 2 4 7 7 7 9 9 15 4 4 6 4 4 4 10 10 19 3 3 3 6 6 10 8 8 8 9 9 22 5 5 5 14 14 24 4 4 4 26 26 27 7 7 14 11 11 11 13 13 30 6 6 6 32 32 33 6 6 6 35 35 36 1 1 1 18 18 38 2 2 2 17 17 40 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 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 17 18 42 7 8 12 8 12 12 2 4 11 4 11 11 9 15 16 15 16 16 6 13 13 10 19 20 19 20 20 6 10 21 10 21 21 9 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 14 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 17 40 41 40 41 41 110.1015 109.8864 110.3236 109.6836 107.291 106.9934 112.8764 109.2995 110.5111 105.1845 108.3177 108.995 109.3123 110.3276 114.2872 111.1159 112.2124 109.2843 106.4911 109.2428 108.4002 117.8265 121.2401 120.8503 113.0535 108.9609 109.1248 109.373 110.6128 105.4217 110.3136 109.5515 101.7297 112.8873 110.5241 111.2749 110.4661 111.0376 109.703 110.2992 109.1619 106.0637 109.9183 109.0266 110.2084 111.0469 110.7102 105.8497 111.6744 110.9533 110.9131 107.8271 107.3461 107.9553 126.1897 121.0676 112.7018 114.0011 109.6434 109.0795 109.9887 107.7423 106.0623 112.1796 110.8528 111.22 108.3686 107.4453 106.5353 110.7353 111.7189 111.6672 107.4771 107.0911 107.9328 105.4326 106.9263 105.1071 113.8923 114.2616 110.423 105.2808 104.8639 107.2742 114.4581 113.7771 110.3878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 17 17 17 5 5 5 18 18 18 5 5 5 42 42 42 7 7 7 8 8 8 12 12 12 5 5 8 8 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 8 8 8 1 1 1 2 2 2 4 4 4 9 9 15 15 16 16 7 7 7 15 15 15 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 15 15 15 4 4 6 6 4 4 4 19 19 19 20 20 20 3 3 3 6 6 6 21 21 21 5 5 5 24 24 24 25 25 25 7 7 7 29 29 29 1 1 1 38 38 38 39 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 5 5 5 17 17 17 5 5 5 18 18 18 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 2 4 11 18 38 39 1 4 11 17 40 41 6 10 21 1 2 11 1 2 11 1 2 11 6 13 6 13 6 13 10 19 20 10 19 20 10 19 20 26 27 28 26 27 28 26 27 28 14 24 25 14 24 25 14 24 25 4 13 4 13 4 13 3 10 21 3 10 21 3 10 21 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 29 14 29 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 13 30 31 13 30 31 13 30 31 11 30 31 11 30 31 2 40 41 2 40 41 2 40 41 -18.8162 -135.6127 99.485 9.9033 -111.6442 130.9713 20.7791 136.8946 -96.6211 -14.7377 -135.8403 106.7731 -61.5089 63.3494 -178.8113 -169.799 76.0982 -48.0943 67.2603 -46.8425 -171.035 -51.3506 -165.4534 70.3541 -161.5189 21.7683 -41.9443 141.3429 81.4707 -95.2421 168.8044 46.9743 -67.6547 47.8585 -73.9716 171.3995 -74.8829 163.287 48.658 -67.0234 53.3048 173.2858 51.6747 172.0029 -68.0162 176.4791 -63.1927 56.7883 178.3627 56.4238 -59.3478 -66.6174 171.4436 55.672 57.031 -64.908 179.3204 42.5696 -140.7041 161.6731 -21.6006 -78.0555 98.6708 73.0757 -49.8544 -175.2054 -49.4017 -172.3318 62.3172 -166.2747 70.7951 -54.5559 58.9278 -62.3679 179.2982 -179.2884 59.4159 -58.9179 -61.8553 176.849 58.5151 -59.6452 -179.4114 59.5994 178.5926 58.8265 -62.1628 62.9354 -56.8307 -177.82 -5.776 176.7249 177.6103 0.1112 -56.1529 66.55 -176.5368 65.4454 -171.8517 -54.9385 -178.8698 -56.1669 60.7463 -65.8199 171.0469 54.8875 57.5336 -65.5997 178.241 -177.5226 59.3441 -56.8153 -37.8168 -161.6129 82.6455 82.9118 -40.8843 -156.6258 -159.8083 76.3957 -39.3459 13.865 137.4745 -107.3429 -168.4569 -44.8474 70.3351 2.8857 117.4938 -114.2918 119.798 -125.5939 2.6205 -112.0112 2.5968 130.8112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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= 12246 NPrTT= 61176 LenC2= 11582 LenP2D= 38362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.78D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00225 0.00285 0.00320 0.00398 0.00539 0.00701 0.00779 0.00826 0.01107 0.01205 0.01638 0.01743 0.02448 0.02875 0.03263 0.03544 0.04175 0.04356 0.04579 0.04707 0.04771 0.04892 0.05062 0.05158 0.05236 0.05254 0.05351 0.05450 0.05518 0.05548 0.05604 0.05657 0.05709 0.05716 0.05920 0.06332 0.06486 0.06765 0.07189 0.07662 0.07907 0.07971 0.08131 0.08377 0.08617 0.09163 0.09668 0.09803 0.10430 0.10616 0.10802 0.10970 0.11265 0.11874 0.12204 0.12697 0.13531 0.14697 0.15516 0.15912 0.15954 0.15989 0.16003 0.16015 0.16025 0.16059 0.16125 0.16202 0.16663 0.16871 0.17877 0.18703 0.21328 0.22128 0.22589 0.23733 0.24351 0.27070 0.27161 0.28320 0.28540 0.28630 0.29165 0.29337 0.29467 0.29799 0.30131 0.31263 0.31729 0.32028 0.32151 0.32302 0.32727 0.32822 0.32845 0.32944 0.33077 0.33208 0.33285 0.33353 0.33451 0.33523 0.33739 0.33839 0.33900 0.34088 0.34122 0.34156 0.34217 0.34306 0.34534 0.34959 0.34995 0.35774 0.36713 0.37724 0.40117 0.50589 0.55345 RFO step: Lambda=-1.23397948D-06. 1 2 3 0.00166440 0.00000225 0.00000000 0.00000313 0.00000245 0.00000245 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 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.82171 2.79497 2.81261 2.79372 2.79529 1.87986 2.96245 2.94507 2.95718 2.95629 2.89280 2.93302 2.95921 2.93596 2.95063 2.57673 2.91020 2.08728 2.08977 2.91243 2.08910 2.09142 2.08991 2.91917 2.08623 2.08805 2.08542 2.08734 2.08452 2.86284 2.07235 2.09487 2.09687 2.08880 2.08284 2.09023 2.08821 2.09266 2.08039 2.90859 2.08293 2.09165 2.08141 2.09372 1.88864 1.86131 1.89126 1.88442 1.88594 1.88549 1.98156 1.93391 1.88978 1.84363 1.93456 1.89113 1.89900 1.91701 1.97404 1.88925 1.97037 1.94240 1.88284 1.91780 1.86016 2.08053 2.09629 2.10606 1.98997 1.90362 1.88953 1.88590 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0.44330 -0.63458 2.53309 1.49702 -1.61849 2.77707 0.66773 -1.35602 0.68787 -1.42148 2.83796 -1.46809 2.70575 0.68200 -1.36242 0.75408 2.82387 0.69851 2.81501 -1.39838 2.88297 -1.28372 0.78607 -3.06071 1.09890 -0.93067 -1.05511 3.10450 1.07493 1.06973 -1.05385 -3.08343 0.76674 -2.40109 2.84907 -0.31876 -1.34295 1.77240 1.17263 -0.98762 -3.12870 -0.96469 -3.12494 1.01717 -2.98588 1.13706 -1.00401 1.17168 -0.96772 -3.04142 -3.02520 1.11858 -0.95512 -0.96624 -3.10564 1.10384 -1.10132 3.11108 0.99773 3.08935 1.01857 -1.09478 1.05426 -1.01652 -3.12988 -0.06183 3.13439 3.10624 0.01928 -0.92550 1.21406 -3.00988 1.19382 -2.94979 -0.89055 -3.05584 -0.91627 1.14297 -1.06678 3.05953 1.02415 1.10077 -1.05611 -3.09149 -3.05604 1.07027 -0.96511 -0.62121 -2.78347 1.47603 1.47516 -0.68711 -2.71080 -2.73184 1.38908 -0.63461 0.14546 2.30905 -1.96628 -3.04875 -0.88516 1.12269 0.62644 2.64614 -1.44060 2.65564 -1.60785 0.58860 -1.43972 0.57998 2.77643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000045 0.008985 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.212815e-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 R44 1 1 2 2 3 3 4 4 4 4 5 6 6 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 5 17 5 18 9 42 5 7 8 12 11 7 9 15 16 13 10 19 20 10 21 22 23 14 24 25 26 27 28 14 29 30 31 32 33 34 35 36 37 18 38 39 40 41 1.4932 1.479 1.4884 1.4784 1.4792 0.9948 1.5677 1.5585 1.5649 1.5644 1.5308 1.5521 1.5659 1.5536 1.5614 1.3635 1.54 1.1045 1.1059 1.5412 1.1055 1.1067 1.1059 1.5448 1.104 1.1049 1.1036 1.1046 1.1031 1.5149 1.0966 1.1086 1.1096 1.1053 1.1022 1.1061 1.105 1.1074 1.1009 1.5392 1.1022 1.1069 1.1014 1.1079 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001 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 9 5 5 5 7 7 8 1 1 1 2 2 4 7 7 7 9 9 15 4 4 6 4 4 4 10 10 19 3 3 3 6 6 10 8 8 8 9 9 22 5 5 5 14 14 24 4 4 4 26 26 27 7 7 14 11 11 11 13 13 30 6 6 6 32 32 33 6 6 6 35 35 36 1 1 1 18 18 38 2 2 2 17 17 40 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 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 17 18 42 7 8 12 8 12 12 2 4 11 4 11 11 9 15 16 15 16 16 6 13 13 10 19 20 19 20 20 6 10 21 10 21 21 9 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 14 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 17 40 41 40 41 41 108.2111 106.645 108.3614 107.9693 108.0562 108.0304 113.5352 110.8047 108.2763 105.632 110.842 108.3539 108.8049 109.8367 113.1041 108.2458 112.8936 111.2915 107.8789 109.8821 106.5791 119.2057 120.1088 120.6683 114.017 109.0694 108.2621 108.0543 110.3205 106.8769 110.9507 110.1946 103.6866 112.2476 108.9874 110.4352 110.2872 111.6581 109.3077 109.9693 108.6781 106.8353 109.8032 108.5421 109.233 111.1412 111.0863 106.9513 112.104 109.3913 110.6922 109.1868 107.5897 107.7616 126.5001 118.843 114.5907 113.4967 110.1664 109.1911 110.0356 107.6984 105.9417 111.6954 111.746 109.1321 109.1299 107.4196 107.5382 109.6037 110.0749 113.5124 108.0055 107.5585 107.9107 103.25 107.5532 110.2124 113.8369 111.5796 110.1046 102.7742 107.0931 110.4672 114.3754 111.6927 110.0857 -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 = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 17 17 17 5 5 5 18 18 18 5 5 5 42 42 42 7 7 7 8 8 8 12 12 12 5 5 8 8 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 8 8 8 1 1 1 2 2 2 4 4 4 9 9 15 15 16 16 7 7 7 15 15 15 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 15 15 15 4 4 6 6 4 4 4 19 19 19 20 20 20 3 3 3 6 6 6 21 21 21 5 5 5 24 24 24 25 25 25 7 7 7 29 29 29 1 1 1 38 38 38 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 5 5 5 17 17 17 5 5 5 18 18 18 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 2 4 11 18 38 39 1 4 11 17 40 41 6 10 21 1 2 11 1 2 11 1 2 11 6 13 6 13 6 13 10 19 20 10 19 20 10 19 20 26 27 28 26 27 28 26 27 28 14 24 25 14 24 25 14 24 25 4 13 4 13 4 13 3 10 21 3 10 21 3 10 21 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 29 14 29 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 13 30 31 13 30 31 13 30 31 11 30 31 11 30 31 2 40 41 2 40 41 2 40 3.4116 -114.2784 121.0629 -24.1548 -144.8151 95.1425 19.9379 138.9879 -96.7124 -34.4715 -155.2995 84.8143 -52.8959 72.0497 -169.7561 -176.705 67.5592 -54.7853 60.1154 -55.6204 -177.9649 -56.8206 -172.5563 65.0991 -156.1323 25.3654 -36.3525 145.1451 85.7476 -92.7548 159.1889 38.3235 -77.6232 39.4586 -81.4068 162.6465 -84.0343 155.1003 39.1536 -77.8941 43.3716 161.9691 40.1889 161.4546 -79.9479 165.3125 -73.4218 45.1757 -175.3901 62.9347 -53.3429 -60.4614 177.8634 61.5859 61.3055 -60.3698 -176.6473 43.8898 -137.6164 163.2379 -18.2683 -76.9606 101.5332 67.2262 -56.5534 -179.2156 -55.2362 -179.0158 58.3219 -171.0521 65.1682 -57.494 67.1006 -55.475 -174.2762 -173.3394 64.0849 -54.7162 -55.3777 -177.9533 63.2455 -63.0153 178.3313 57.2623 177.0994 58.446 -62.623 60.4652 -58.1882 -179.2572 -3.5574 179.5709 177.9625 1.0908 -53.0894 69.4957 -172.5144 68.34 -169.0749 -51.0851 -175.1517 -52.5666 65.4232 -61.112 175.3172 58.6943 63.0885 -60.4823 -177.1052 -175.0713 61.3579 -55.265 -35.6598 -159.5528 84.4936 84.4476 -39.4454 -155.399 -156.5963 79.5106 -36.4429 8.4004 132.3645 -112.5957 -174.613 -50.6489 64.3909 35.7054 151.4021 -82.7232 151.986 -92.3173 33.5574 -82.6433 33.0534 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 228.1586999999999 AuxInfo=1/0/N:15,16,12,14,13,10,11,8,17,18,7,9,6,4,5,3,1,2/E:(1,2)(9,10)(17,18)/CRV:5.3,11.3/rA:42OOOCCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;;s4s6;s4;s3s6;s8s9;s5;s4;s7;s11s13;s6;s6;s1;s2s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300571 0.000000 5.544077 4.168756 0.000000 2.445687 2.458497 3.584574 0.000000 1.449614 1.446617 4.540487 1.566181 0.000000 5.050978 4.321702 2.462637 2.616427 3.929973 0.000000 3.778933 3.087399 3.091374 1.525971 2.528142 1.529222 0.000000 2.941867 2.748272 2.962134 1.544620 2.505362 3.009706 2.558714 0.000000 5.229183 4.414945 1.435825 2.985982 4.320148 1.563445 2.550593 2.512118 0.000000 4.402056 4.120786 2.425850 2.560594 3.888538 2.580421 2.962904 1.525081 1.532961 0.000000 2.424998 2.442502 5.519535 2.599828 1.528636 4.470593 2.944447 3.901279 5.278850 5.124931 0.000000 2.764200 3.761301 4.793663 1.539813 2.496718 3.303554 2.500560 2.534487 3.832722 3.191120 3.118657 0.000000 4.199295 3.282392 3.972365 2.500233 2.811882 2.498342 1.341409 3.722126 3.712574 4.281842 2.539573 3.344854 0.000000 3.774649 2.979088 5.105623 3.021558 2.504149 3.926634 2.533155 4.347409 4.986179 5.285031 1.529893 3.769018 1.498112 0.000000 6.274491 5.136213 2.766915 3.936156 4.989659 1.541846 2.549219 4.343468 2.488015 3.881345 5.275545 4.732689 2.854262 4.317051 0.000000 5.621424 5.448869 3.786086 3.268982 4.715501 1.540215 2.503299 3.784271 2.530587 3.142015 5.122131 3.222119 3.372578 4.719515 2.499751 0.000000 1.444394 2.368401 6.084195 3.588595 2.372104 6.080341 4.820517 3.710567 6.062572 5.223435 3.247499 4.169173 5.136079 4.533526 7.187026 6.851538 0.000000 2.370735 1.444464 5.326518 3.604560 2.366590 5.704775 4.483891 3.638567 5.637455 5.097884 3.231826 4.667434 4.660635 4.096791 6.564241 6.768541 1.534455 0.000000 3.167145 2.228931 2.665093 2.177483 2.611749 3.431544 2.917953 1.112883 2.796034 2.165728 4.030022 3.475193 3.872257 4.375201 4.492790 4.521090 3.538679 3.057515 0.000000 2.636520 3.138118 3.961793 2.175568 2.787858 4.020065 3.497676 1.107427 3.481522 2.177483 4.251185 2.677473 4.600653 5.012824 5.417017 4.564712 3.319477 3.630944 1.766456 0.000000 6.280284 5.518949 1.987921 4.026786 5.416754 2.214796 3.515935 3.490453 1.113608 2.197481 6.340767 4.672458 4.612564 5.973695 2.749601 2.739024 7.127168 6.718696 3.796328 4.346973 0.000000 4.680441 4.859832 3.379610 2.881260 4.330256 2.878991 3.352785 2.181252 2.178841 1.105316 5.463898 2.942331 4.688516 5.708901 4.286703 2.857085 5.678917 5.805970 3.091866 2.508399 2.537550 0.000000 5.017564 4.658437 2.636001 3.512419 4.658878 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13231 0.85934 0.93562 0.93693 1.06090 1.23959 1.14052 0.23553 0.37185 0.37990 1.13231 0.85937 0.93589 0.93082 1.08295 1.27899 1.08021 0.27933 0.41018 0.30066 1.13228 0.85951 0.94087 0.90496 1.09464 1.32356 1.04644 0.30419 0.51771 0.31520 1.17430 0.81371 0.71720 0.60165 0.85127 0.87966 0.87179 -0.05713 -0.00501 -0.03504 1.17463 0.81364 0.76007 0.48602 0.86894 0.88036 0.68694 0.01303 0.03566 -0.00957 1.17433 0.81384 0.72215 0.54276 0.86121 0.86568 0.86667 -0.01777 0.03437 -0.00407 1.17438 0.81373 0.74521 0.41324 0.88464 0.90008 0.80225 -0.19301 -0.08253 0.12412 1.17424 0.81411 0.71652 0.66442 0.88466 0.86268 0.92951 0.11788 0.11133 0.25759 1.17446 0.81398 0.73936 0.58375 0.93270 0.89191 0.71751 0.20194 0.06396 0.01840 1.17424 0.81413 0.72077 0.64328 0.86567 0.90302 0.91151 0.06795 0.20243 0.18660 1.17424 0.81410 0.72181 0.64194 0.90068 0.86485 0.91938 0.18233 0.06909 0.22818 1.17420 0.81414 0.72133 0.72499 0.94071 0.93168 0.85389 0.22753 0.25406 0.14486 1.17434 0.81397 0.73994 0.59633 0.90259 0.91653 0.80453 0.09632 0.14103 0.23705 1.17423 0.81419 0.72166 0.64757 0.87245 0.90611 0.90956 0.05042 0.15896 0.17173 1.17422 0.81420 0.72442 0.70483 0.90522 0.90673 0.90918 0.23275 0.18455 0.20070 1.17423 0.81417 0.72458 0.70481 0.91590 0.92644 0.87752 0.21502 0.24274 0.15086 1.17438 0.81415 0.74964 0.60208 0.84712 0.94123 0.81947 0.11730 0.19641 0.08004 1.17439 0.81416 0.75026 0.60143 0.75399 0.92735 0.92528 0.08543 0.19258 0.11778 0.50982 0.25671 0.51316 0.25098 0.51736 0.25558 0.51567 0.27809 0.51152 0.25974 0.51197 0.25015 0.51484 0.27092 0.51628 0.26071 0.51048 0.22640 0.51825 0.27510 0.52024 0.26235 0.51259 0.27999 0.50717 0.26758 0.51846 0.27951 0.51040 0.24527 0.51551 0.26987 0.51400 0.26249 0.51618 0.26490 0.51906 0.26820 0.51811 0.26032 0.51719 0.25632 0.51680 0.25276 0.51857 0.26006 0.48957 0.16527 3.1284 0.5571 -0.7148 3.2570 -102.4704 -106.5059 -115.6991 -4.6131 10.1573 2.0489 5.7548 1.7192 -7.4740 -4.6131 10.1573 2.0489 71.3919 2.4877 7.7808 22.6420 -5.7399 3.2866 19.2923 4.4966 0.0711 -14.5783 -2979.2849 -1272.7261 -889.3021 -6.5723 90.0447 5.3644 4.6028 41.2292 3.6927 -736.3531 -726.7848 -372.2303 18.7561 19.2252 -10.4149 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 0 228.1586999999999 AuxInfo=1/0/N:15,16,12,14,13,10,11,8,17,18,7,9,6,4,5,3,1,2/E:(1,2)(9,10)(17,18)/CRV:5.3,11.3/rA:42OOOCCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;;s4s6;s4;s3s6;s8s9;s5;s4;s7;s11s13;s6;s6;s1;s2s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375403 0.000000 5.330899 3.765760 0.000000 2.520485 2.485368 3.514682 0.000000 1.493183 1.488371 4.310705 1.567663 0.000000 5.163157 4.211959 2.509328 2.682969 3.948522 0.000000 3.864008 2.996677 3.027412 1.558462 2.528602 1.552085 0.000000 2.961218 2.871354 2.960168 1.564872 2.535177 3.067647 2.612529 0.000000 5.229277 4.222768 1.479205 3.000351 4.250930 1.565946 2.526478 2.528398 0.000000 4.484765 4.126834 2.477358 2.604262 3.910146 2.579721 2.972400 1.540014 1.541193 0.000000 2.452035 2.470815 5.345598 2.585402 1.530806 4.516246 2.964948 3.927298 5.243256 5.147937 0.000000 2.925877 3.842348 4.842407 1.564399 2.534380 3.453316 2.570615 2.536062 3.969436 3.308416 3.076969 0.000000 4.266113 3.153781 3.887485 2.533787 2.804987 2.535187 1.363545 3.801167 3.695953 4.312342 2.558794 3.394892 0.000000 3.820922 2.935258 5.000672 3.050294 2.516332 3.981956 2.571340 4.441991 4.981797 5.339926 1.544756 3.762900 1.514950 0.000000 6.372037 4.995043 2.894755 4.016973 5.008779 1.553644 2.588231 4.453747 2.521873 3.916250 5.328534 4.873890 2.893063 4.377358 0.000000 5.856207 5.435717 3.868707 3.371280 4.821349 1.561406 2.570393 3.802914 2.559931 3.101050 5.255265 3.435931 3.477940 4.842137 2.497236 0.000000 1.479034 2.358149 5.417516 3.482683 2.407803 5.899546 4.719386 3.404178 5.652816 4.905611 3.483181 4.223674 5.126102 4.681946 7.006754 6.811442 0.000000 2.366452 1.478375 4.910926 3.636391 2.379369 5.633628 4.428755 3.745333 5.468105 5.129122 3.235403 4.767586 4.559434 4.044663 6.451798 6.805579 1.539161 0.000000 3.009231 2.325587 2.654882 2.190493 2.585715 3.544695 3.029546 1.104541 2.812890 2.155458 4.061600 3.456632 4.021518 4.533105 4.693774 4.584799 2.983864 3.053749 0.000000 2.755266 3.444696 3.987811 2.180901 2.898346 4.036367 3.525409 1.105861 3.492352 2.185728 4.300586 2.580642 4.664877 5.111855 5.491202 4.507013 3.192261 3.972995 1.775434 0.000000 6.298086 5.301389 2.045489 4.050654 5.351582 2.191078 3.487524 3.492648 1.105503 2.187959 6.310332 4.850707 4.585277 5.959826 2.725471 2.763001 6.695619 6.522269 3.780948 4.344295 0.000000 4.900963 4.933669 3.433905 2.958953 4.424113 2.829743 3.347931 2.203308 2.182928 1.106732 5.530239 3.122777 4.705478 5.764775 4.245890 2.744819 5.536122 5.939953 3.087036 2.505453 2.536888 0.000000 5.051958 4.663137 2.702277 3.543401 4.662514 3.524600 3.989459 2.172783 2.165655 1.105930 6.020066 4.268644 5.290650 6.272906 4.685854 4.061842 5.200951 5.466528 2.422529 2.550931 2.477611 1.776770 0.000000 2.699321 3.417885 5.994175 2.813808 2.153365 4.795598 3.317151 4.241348 5.636984 5.402771 1.103983 2.694320 3.033237 2.198910 5.728350 5.212692 4.004332 4.106223 4.618669 4.444213 6.660964 5.571306 6.337257 0.000000 2.631455 2.723564 6.094293 3.531415 2.163017 5.537103 3.988752 4.697316 6.165559 6.029838 1.104946 4.030915 3.479330 2.198943 6.269934 6.349247 3.372657 3.012868 4.654724 4.971293 7.251549 6.483164 6.814036 1.775104 0.000000 3.520261 4.315762 5.432427 2.228102 2.950234 3.659643 2.703532 3.506503 4.545614 4.171348 2.925333 1.103559 3.154353 3.412559 4.888900 3.473017 4.921331 5.311947 4.355606 3.670363 5.386424 3.933383 5.203624 2.290566 3.916021 0.000000 2.412359 4.001888 5.558170 2.194283 2.624593 4.479966 3.501396 2.876735 4.805997 3.904492 3.215657 1.104573 4.223345 4.276451 5.912872 4.507363 3.751663 4.602551 3.691854 2.518821 5.710972 3.747579 4.705019 2.730604 3.952773 1.799762 0.000000 3.817331 4.645972 4.867129 2.209896 3.487560 3.375124 2.991834 2.662445 3.741937 2.943981 4.148512 1.103079 4.033636 4.677035 4.870015 2.984277 4.989293 5.600808 3.737822 2.630394 4.439184 2.416008 3.870094 3.769483 5.123281 1.780552 1.783325 0.000000 5.354135 4.045685 4.143336 3.533079 3.881420 2.710316 2.122401 4.672941 4.009069 4.927696 3.536624 4.333799 1.096639 2.209157 2.455836 3.603580 6.153414 5.456362 4.857044 5.608679 4.716561 5.298485 5.879701 3.979237 4.365107 3.993649 5.236359 4.837924 0.000000 4.622114 4.016602 5.952118 3.904716 3.456384 4.627621 3.338556 5.389139 5.817108 6.217078 2.189952 4.293199 2.162108 1.108555 4.883463 5.253208 5.596560 5.028513 5.583415 6.005958 6.730349 6.516344 7.205950 2.427819 2.675482 3.673529 4.802962 5.184694 2.507918 0.000000 4.231042 2.833696 5.058691 3.728695 2.962897 4.513070 3.209783 4.912326 5.351048 5.828055 2.178171 4.689878 2.132698 1.109618 4.677284 5.595257 4.776877 3.810377 4.756269 5.642564 6.319792 6.411846 6.656625 3.073443 2.396928 4.466409 5.144020 5.598631 2.555454 1.770832 0.000000 6.762831 5.498602 3.951628 4.448368 5.354494 2.214788 2.922504 5.176609 3.504968 4.771074 5.370116 5.097008 2.835575 4.244712 1.105345 2.710215 7.542307 6.974205 5.501174 6.166345 3.721119 4.959711 5.637172 5.662863 6.314171 4.867232 6.165370 5.153331 2.108623 4.502933 4.617389 0.000000 6.335762 4.608102 2.585721 4.217642 4.931792 2.213029 2.831343 4.592067 2.811151 4.240800 5.264966 5.338061 2.905907 4.233604 1.102189 3.485092 6.782042 6.014850 4.572166 5.686799 3.132986 4.807488 4.895993 5.857949 6.080536 5.414596 6.295738 5.492371 2.430398 4.842341 4.269398 1.798640 0.000000 7.239522 5.893341 3.144778 4.827320 5.944846 2.182596 3.529884 5.010446 2.694279 4.153353 6.378258 5.606813 3.986641 5.479031 1.106100 2.738822 7.820925 7.316841 5.265601 6.015284 2.427816 4.394642 4.762922 6.744598 7.332982 5.691760 6.653071 5.415082 3.538021 5.974541 5.766934 1.782490 1.781300 0.000000 6.198198 5.819918 4.683397 3.804336 5.094983 2.194740 2.835056 4.578021 3.519805 4.108855 5.204804 3.684101 3.348460 4.631772 2.723155 1.105036 7.281570 7.218881 5.352671 5.260474 3.765185 3.753833 5.117614 5.051332 6.298149 3.375448 4.771006 3.391031 3.308277 4.813237 5.456090 2.468323 3.737707 3.101428 0.000000 6.829403 6.306027 4.108185 4.339535 5.817610 2.202566 3.529262 4.501835 2.787178 3.468421 6.326975 4.441001 4.420741 5.850883 2.711770 1.107386 7.694916 7.671806 5.228792 5.196105 2.530170 3.043480 4.230611 6.317489 7.412517 4.539444 5.474949 3.843009 4.387214 6.260537 6.530321 3.001377 3.748730 2.485321 1.789949 0.000000 5.438865 5.454595 4.276741 3.116164 4.641804 2.240870 2.847191 3.440921 2.870080 2.821436 5.189848 2.796888 3.917447 5.096634 3.495029 1.100896 6.464030 6.705054 4.398378 3.907693 3.170307 2.160123 3.786595 4.999547 6.278367 2.981525 3.781131 2.086977 4.294415 5.533132 5.945753 3.752912 4.392073 3.758059 1.779629 1.785530 0.000000 2.094233 3.317363 6.514049 4.446873 3.277588 6.951283 5.714361 4.430305 6.742052 5.933611 4.065464 4.973742 6.024096 5.387583 8.063251 7.800543 1.102240 2.226027 4.060305 4.068140 7.781167 6.497801 6.194542 4.470164 3.710429 5.600995 4.322492 5.766874 7.059370 6.198814 5.455201 8.550945 7.835572 8.900384 8.221464 8.710704 7.396191 0.000000 2.131641 2.815186 5.100308 3.602476 2.962243 5.849417 4.900673 3.030213 5.326685 4.407045 4.287950 4.366380 5.553598 5.381327 7.027858 6.734593 1.106855 2.201662 2.535723 2.668884 6.289597 5.064281 4.498756 4.765306 4.357932 5.241383 3.922041 4.921618 6.558514 6.356584 5.510800 7.690421 6.836557 7.721077 7.353058 7.513472 6.330447 1.810743 0.000000 3.325215 2.087096 4.803180 4.317605 3.291754 6.000084 4.990535 4.111111 5.603066 5.330857 4.238037 5.581501 5.189407 4.843581 6.708853 7.284511 2.231929 1.101434 3.192696 4.391655 6.580047 6.258870 5.477006 5.153614 4.044304 6.205734 5.473868 6.306888 5.985018 5.869333 4.463289 7.344727 6.152989 7.483220 7.795234 8.050045 7.245928 2.838039 2.469596 0.000000 2.826747 2.135096 5.778570 4.311066 2.845558 6.309854 4.978550 4.697397 6.341794 6.100589 3.178487 5.322009 4.823624 3.979571 7.016390 7.467869 2.203911 1.107946 4.094595 4.919304 7.412863 6.866458 6.517000 4.068249 2.597920 5.688279 5.115915 6.265193 5.671935 4.824138 3.602889 7.408491 6.537233 7.957162 7.747489 8.391129 7.408107 2.465432 3.105877 1.810770 0.000000 4.590676 2.819223 0.994778 3.000704 3.509331 2.626484 2.597243 2.678105 2.026004 2.746931 4.516804 4.480917 3.296425 4.214551 3.094059 4.111734 4.645002 4.001662 2.195782 3.732214 2.874106 3.747797 3.126059 5.263597 5.189710 5.038335 5.125227 4.726925 3.690736 5.226175 4.191350 4.017290 2.635019 3.640908 4.796986 4.580249 4.468719 5.733280 4.470311 3.948837 4.819584 0.000000 0.6873846 0.3617344 0.3278893 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 226 226 226 226 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 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= 12246 NPrTT= 61176 LenC2= 11576 LenP2D= 38303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.80D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 226 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -810.156494463721 -810.272193149456 -0.115698685735 -810.538960016819 -0.266766867363 -810.542815550595 -0.003855533776 -810.549685152073 -0.006869601478 -810.550258362852 -0.000573210779 -810.550299636856 -0.000041274004 -810.550303087784 -0.000003450928 -810.550692776858 -0.000389689074 -810.550693391419 -0.000000614561 -810.550693320975 0.000000070444 -810.550693483124 -0.000000162149 -810.550693484852 -0.000000001728 -810.550693485138 -0.000000000285 -810.550693485248 -0.000000000111 -810.550693485203 0.000000000045 -810.550693485 16 8.072825065851e+02 -4.996866610321e+03 1.825934124147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23079213e+00 2.19185031e-01 -2.81209421e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005648824 -0.003889765 -0.019596779 -0.018716942 0.005027252 0.012855359 -0.000572898 -0.007974675 0.026008842 0.012383836 0.002546900 0.001482651 -0.003856686 0.008581907 -0.007731465 -0.012240485 -0.001043205 0.001101945 -0.005973563 -0.012908448 0.001714099 0.005346000 -0.006957344 0.003897218 -0.005813874 -0.001703648 -0.008998904 -0.005519364 -0.007179021 -0.007417960 0.000361451 0.003184714 -0.005098349 0.000244485 -0.004907945 -0.010523414 0.003805104 0.018071381 0.007422307 0.007292360 0.008678427 0.004592638 0.001087042 0.002054414 0.004366937 -0.000851182 -0.001597871 -0.007703741 0.010362636 -0.005806196 -0.008194807 0.003873608 -0.001112325 0.014224627 -0.001333823 0.000920595 -0.004107588 -0.000972712 0.001215923 -0.000695249 0.004047881 0.004153239 -0.005842189 -0.000477830 0.000335988 -0.001295411 -0.000718674 0.001726095 0.000682524 -0.001768369 -0.001681394 0.001666857 0.001263721 -0.001818783 0.001167331 -0.000986381 0.005543413 -0.001362043 0.002664732 -0.002498153 0.000112416 0.003086303 -0.000942195 -0.002288556 -0.003135403 -0.001849487 0.001692053 0.000014968 0.000489825 0.001266849 -0.000608667 0.000824762 -0.001974530 -0.001788454 0.006142278 -0.002757302 0.001423497 0.000586148 0.001925687 -0.006073924 -0.003410640 -0.002310725 0.000984977 0.006161105 -0.000861090 -0.007963068 -0.003065481 0.001566916 -0.005167176 0.000767677 -0.000738432 0.006219432 -0.002528281 0.004855445 0.005262621 -0.002081194 0.004357959 0.006441991 -0.002124547 0.000553112 0.007569986 -0.002512142 0.000915638 0.006451670 0.002580698 0.001069125 0.026008842 0.006098056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -810.567093516748 -810.567188232870 -0.000094716122 -810.567181413416 0.000006819454 -810.567190780124 -0.000009366708 -810.567412399954 -0.000221619830 -810.567412572774 -0.000000172821 -810.567412710218 -0.000000137444 -810.567412970625 -0.000000260407 -810.567412976956 -0.000000006331 -810.567412977240 -0.000000000284 -810.567412977302 -0.000000000062 -810.567412977279 0.000000000024 -810.567412977 12 8.064331889187e+02 -4.976804442328e+03 1.816450470275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 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 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 -18.774956 -18.769336 -18.736719 -9.998603 -9.957529 -9.954951 -9.934091 -9.917753 -9.910904 -9.899499 -9.896802 -9.893784 -9.888328 -9.883606 -9.883482 -9.879959 -9.878341 -9.871062 -0.983514 -0.905818 -0.897104 -0.773758 -0.732210 -0.711639 -0.687655 -0.670469 -0.643554 -0.606904 -0.599674 -0.598232 -0.574179 -0.549064 -0.541678 -0.501910 -0.490764 -0.464218 -0.445260 -0.432569 -0.424226 -0.419178 -0.411626 -0.407536 -0.392431 -0.389296 -0.381761 -0.370940 -0.368595 -0.362813 -0.341776 -0.341461 -0.335781 -0.333446 -0.330840 -0.324041 -0.316181 -0.311519 -0.304677 -0.302880 -0.294327 -0.290558 -0.281391 -0.275540 -0.266458 -0.256401 -0.248005 -0.220661 -0.209890 -0.201542 -0.194613 -0.013783 0.031567 0.051123 0.069803 0.082517 0.085018 0.091011 0.099758 0.103998 0.109406 0.110785 0.119869 0.125184 0.132563 0.137034 0.138067 0.140855 0.143295 0.146377 0.149224 0.151815 0.159201 0.161319 0.170057 0.176583 0.177673 0.181302 0.185770 0.192098 0.194997 0.202296 0.206750 0.208022 0.216307 0.219682 0.221211 0.228824 0.235961 0.237641 0.246564 0.253103 0.255780 0.264945 0.271058 0.285805 0.289615 0.302014 0.308032 0.313440 0.322429 0.325160 0.334447 0.340702 0.345306 0.360160 0.368396 0.371018 0.375407 0.377801 0.393549 0.403384 0.405532 0.412463 0.423151 0.426200 0.434400 0.436454 0.444814 0.456209 0.459184 0.471903 0.482990 0.498135 0.508698 0.524811 0.533571 0.548781 0.567162 0.579041 0.591242 0.591902 0.615980 0.619791 0.644742 0.649190 0.683624 0.689260 0.735306 0.741698 0.761723 0.811396 0.820605 0.858299 0.864750 0.873617 0.885496 0.896131 0.907512 0.921960 0.941202 0.948026 0.964299 0.976889 0.993696 0.999988 1.010734 1.025994 1.041832 1.048763 1.068094 1.078538 1.088626 1.099848 1.103366 1.106090 1.118114 1.126625 1.136038 1.159444 1.166245 1.173373 1.184296 1.193469 1.199908 1.211737 1.232060 1.252136 1.263305 1.282818 1.293082 1.313264 1.330409 1.374084 1.406552 1.465274 1.483179 1.493090 1.518255 1.753908 1.823510 1.841814 22.401975 22.482342 22.554222 22.577870 22.593081 22.613015 22.630702 22.645533 22.663979 22.676063 22.680143 22.713301 22.731712 22.778499 22.787692 41.552809 41.586589 41.600660 29.116851 29.116743 29.118246 15.960468 15.958303 15.958389 15.959644 15.957822 15.959007 15.955123 15.957232 15.955303 15.954675 15.956743 15.955821 15.956006 15.955422 15.955886 2.240984 2.480376 2.771661 1.418752 1.456715 1.393872 1.582126 1.484348 1.547582 1.371956 1.477845 1.500024 1.610802 1.443063 1.482809 1.457635 1.624290 1.201951 1.384773 1.234196 1.237082 1.172999 0.994536 1.394269 1.345880 1.206875 1.241487 1.187176 1.113852 1.236062 1.245356 1.194278 1.108363 1.292069 1.222165 1.345482 1.322197 1.287393 1.412636 1.362241 1.476782 1.302844 1.988266 1.637144 1.654339 1.599362 1.839699 2.245916 1.934795 2.010839 1.730763 1.448535 1.867671 2.003556 1.568732 1.352889 1.225743 1.364508 1.164952 1.553590 1.380248 1.272374 1.396840 1.206593 1.195854 1.290864 1.331448 1.573342 1.178101 1.379704 1.324651 1.355218 1.407253 1.518685 1.270938 1.484475 1.190054 1.308128 1.217899 1.276663 1.438409 1.223150 1.203588 1.259368 1.730571 1.443480 1.395440 1.625684 1.315956 1.472046 1.416558 1.501452 1.437069 1.631427 1.622787 1.413587 1.715709 1.456086 1.626690 2.014550 2.095093 1.508538 1.655227 1.709457 1.757102 1.733563 1.598911 2.251743 2.017200 1.759390 2.090416 2.237612 2.346379 2.241850 1.931975 2.152162 2.104835 2.325210 2.088376 2.078784 1.837492 2.210508 1.895292 1.778403 2.145691 2.254429 2.175461 2.072718 1.879278 2.252288 2.000657 2.301845 2.364332 1.846956 1.946165 2.488989 2.080608 2.208137 2.223331 2.212726 2.224606 2.630395 2.309730 2.636366 2.626523 2.696155 2.665598 2.750483 2.930307 2.944072 3.008590 3.015436 2.929268 3.090961 2.892728 2.904495 2.798927 2.908538 2.912723 3.049290 2.869767 2.738270 2.730554 2.909236 2.708031 2.765320 2.843718 2.826719 2.785317 2.755418 2.712731 2.832542 2.734729 2.824690 2.782187 2.783933 3.090226 2.876697 2.874658 2.787356 2.768740 2.811925 3.060757 2.922781 3.056446 3.173798 3.180096 3.004927 3.270278 5.080637 5.344504 5.430250 57.412720 57.409599 57.411840 57.382755 57.409755 57.398745 57.401630 57.393207 57.399581 57.394523 57.391667 57.382811 57.395928 57.398328 57.408737 105.847036 105.841347 105.840968 8.064331889187D+02 PT11601.400S 2018-04-10T06:02:40.000+02:00 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.292493 -0.290704 -0.439359 0.187588 0.290290 0.140834 0.417882 -0.532932 -0.137973 -0.489619 -0.516588 -0.787405 -0.422632 -0.426887 -0.756799 -0.746289 -0.341814 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13242 0.85927 0.94322 0.94302 1.12486 1.15024 1.12465 0.31749 0.31271 0.38018 1.13242 0.85927 0.94307 0.94489 1.07023 1.28512 1.04349 0.29268 0.43818 0.28530 1.13235 0.85945 0.94394 0.92087 1.09441 1.28232 1.05892 0.31271 0.49467 0.36125 1.17436 0.81373 0.71597 0.61971 0.84372 0.87002 0.85912 -0.07105 0.00357 -0.02460 1.17471 0.81362 0.75712 0.52456 0.84469 0.87536 0.68464 0.02593 0.04202 0.00377 1.17438 0.81387 0.72107 0.55644 0.84945 0.86160 0.85833 -0.00327 0.03795 -0.00811 1.17445 0.81379 0.74471 0.45116 0.86889 0.88374 0.79962 -0.17516 -0.05308 0.10955 1.17426 0.81411 0.71702 0.67375 0.87982 0.85132 0.93705 0.10872 0.11122 0.25390 1.17450 0.81397 0.73829 0.59473 0.91276 0.88832 0.72384 0.17544 0.07290 0.02917 1.17427 0.81414 0.72087 0.64618 0.86295 0.90509 0.90230 0.08385 0.20468 0.15656 1.17425 0.81411 0.72231 0.64900 0.90443 0.85468 0.92118 0.18155 0.06699 0.22563 1.17425 0.81417 0.72166 0.73714 0.93586 0.92445 0.84576 0.24918 0.24973 0.14673 1.17439 0.81400 0.74101 0.61179 0.89457 0.90014 0.80508 0.08970 0.14279 0.24739 1.17425 0.81421 0.72210 0.65240 0.86381 0.90240 0.91113 0.05688 0.15988 0.16446 1.17425 0.81421 0.72353 0.71584 0.89971 0.90171 0.90303 0.23376 0.19034 0.19355 1.17427 0.81421 0.72365 0.71401 0.90167 0.92255 0.87606 0.20854 0.24344 0.16260 1.17442 0.81416 0.74928 0.60623 0.92596 0.87314 0.78726 0.18370 0.12604 0.07287 1.17442 0.81415 0.74981 0.60832 0.75106 0.90783 0.92799 0.09376 0.16806 0.14130 0.51355 0.24794 0.51481 0.25863 0.52027 0.25891 0.51501 0.28209 0.51246 0.26366 0.51351 0.24501 0.51347 0.26450 0.51257 0.26524 0.50786 0.23111 0.51433 0.27273 0.51868 0.25362 0.51170 0.27828 0.50894 0.26462 0.51290 0.28645 0.50979 0.24651 0.51130 0.27671 0.51023 0.27104 0.51064 0.27506 0.51655 0.26132 0.51393 0.26167 0.51574 0.27099 0.51383 0.25019 0.51515 0.27495 0.48216 0.16339 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.288059 -0.294644 -0.460917 0.195447 0.253603 0.138291 0.382349 -0.521170 -0.123904 -0.470874 -0.514130 -0.798932 -0.420849 -0.421515 -0.749922 -0.741010 -0.313058 -0.336709 0.238507 0.226552 0.220816 0.202903 0.223885 0.241476 0.222030 0.222191 0.261024 0.212946 0.227708 0.210019 0.226437 0.200650 0.243704 0.211994 0.218730 0.214302 0.222132 0.224404 0.213263 0.235980 0.209900 0.354449 0.00000 9.17272252e-01 2.46324423e-01 -3.14825892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3315 0.6261 -0.8002 2.5432 -102.1909 -106.3484 -115.7630 -4.9517 11.1086 2.7285 5.9099 1.7523 -7.6622 -4.9517 11.1086 2.7285 46.5055 2.3669 3.8990 20.6728 -12.5727 15.4715 18.5329 5.3263 -1.0732 -15.5968 -2874.3957 -1318.0264 -945.9153 -7.3059 72.0925 14.1252 7.0881 26.7668 8.1518 -712.0696 -703.4354 -391.7860 5.1638 13.7607 -11.8365 0 -810.567413 5.046E-9 8.301E-5 4.3938534,1.3028206,-5.696674,-3.6814508,8.2589392,2.0285829 C01 [X(C15H24O3)] 0.9172723 0.2463244 -0.3148259 @ -0.000172829 0.000130351 0.000267708 0.000128562 -0.000323196 0.000100835 0.000080711 -0.000028145 -0.000089724 -0.000081118 0.000015560 -0.000024121 0.000206237 -0.000065571 -0.000390821 -0.000030533 0.000071271 -0.000070139 -0.000010325 0.000034698 0.000039135 0.000114052 0.000050807 0.000062956 0.000006602 -0.000009771 0.000209987 0.000025172 -0.000006861 -0.000025266 -0.000038670 0.000113681 0.000019718 0.000015048 0.000033482 0.000018493 0.000038807 0.000026202 -0.000005589 0.000016341 -0.000063002 -0.000035585 0.000015860 -0.000050170 -0.000131411 -0.000032080 -0.000035187 0.000058505 -0.000189671 0.000036059 -0.000106038 -0.000298737 0.000103415 0.000057339 -0.000006482 0.000002234 -0.000064252 0.000032112 -0.000002656 -0.000031382 -0.000014261 0.000054844 0.000038885 0.000015797 -0.000001835 0.000009548 0.000022494 -0.000040608 0.000000234 -0.000002411 0.000020884 0.000048964 0.000025155 0.000000554 0.000034040 0.000002204 -0.000026450 0.000009345 0.000022464 0.000010847 -0.000012638 -0.000016963 -0.000014393 -0.000028317 0.000056395 -0.000027072 0.000005902 -0.000014280 0.000016603 -0.000011165 0.000028200 -0.000007110 0.000008022 -0.000034186 -0.000084069 0.000030358 0.000061245 -0.000013139 0.000043848 -0.000031863 -0.000000841 -0.000039871 -0.000017167 0.000019158 -0.000002700 0.000010928 0.000004633 -0.000012205 0.000009002 0.000037923 0.000004935 0.000038808 0.000002366 0.000048629 0.000026867 -0.000027645 0.000037322 0.000091659 0.000009091 -0.000038069 0.000101870 0.000030006 -0.000007884 -0.000201020 0.000003051 -0.000027531 228.1586999999999 AuxInfo=1/0/N:15,16,12,14,13,10,11,8,17,18,7,9,6,4,5,3,1,2/E:(1,2)(9,10)(17,18)/CRV:5.3,11.3/rA:42OOOCCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;;s4s6;s4;s3s6;s8s9;s5;s4;s7;s11s13;s6;s6;s1;s2s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000292267 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:15,16,12,14,13,10,11,8,17,18,7,9,6,4,5,3,1,2/E:(1,2)(9,10)(17,18)/CRV:5.3,11.3/rA:42OOOCCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;;s4s6;s4;s3s6;s8s9;s5;s4;s7;s11s13;s6;s6;s1;s2s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28761.inp" -scrdir="/scratch/" chk=000292267-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 000292267 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000446 0.000100 0.029859 0.007431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.893125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.3533963021 228 528 228 69 69 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 0 228.1586999999999 AuxInfo=1/0/N:15,16,12,14,13,10,11,8,17,18,7,9,6,4,5,3,1,2/E:(1,2)(9,10)(17,18)/CRV:5.3,11.3/rA:42OOOCCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;;s4s6;s4;s3s6;s8s9;s5;s4;s7;s11s13;s6;s6;s1;s2s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375402 0.000000 5.330898 3.765760 0.000000 2.520485 2.485368 3.514682 0.000000 1.493182 1.488371 4.310705 1.567663 0.000000 5.163157 4.211959 2.509327 2.682969 3.948523 0.000000 3.864007 2.996677 3.027413 1.558462 2.528602 1.552086 0.000000 2.961218 2.871354 2.960169 1.564872 2.535178 3.067647 2.612530 0.000000 5.229277 4.222769 1.479205 3.000351 4.250930 1.565945 2.526479 2.528399 0.000000 4.484764 4.126834 2.477358 2.604262 3.910146 2.579720 2.972400 1.540014 1.541193 0.000000 2.452034 2.470815 5.345598 2.585402 1.530806 4.516246 2.964948 3.927297 5.243256 5.147937 0.000000 2.925877 3.842348 4.842407 1.564399 2.534381 3.453316 2.570615 2.536061 3.969436 3.308416 3.076968 0.000000 4.266113 3.153782 3.887485 2.533787 2.804987 2.535186 1.363544 3.801167 3.695952 4.312341 2.558794 3.394892 0.000000 3.820921 2.935258 5.000672 3.050294 2.516332 3.981956 2.571339 4.441991 4.981797 5.339926 1.544756 3.762900 1.514950 0.000000 6.372036 4.995044 2.894755 4.016973 5.008780 1.553644 2.588231 4.453748 2.521873 3.916249 5.328534 4.873890 2.893063 4.377358 0.000000 5.856206 5.435717 3.868706 3.371280 4.821350 1.561406 2.570393 3.802915 2.559930 3.101049 5.255265 3.435931 3.477939 4.842137 2.497236 0.000000 1.479035 2.358148 5.417516 3.482683 2.407803 5.899546 4.719386 3.404178 5.652816 4.905612 3.483181 4.223675 5.126102 4.681946 7.006754 6.811443 0.000000 2.366452 1.478375 4.910926 3.636391 2.379369 5.633629 4.428755 3.745334 5.468105 5.129122 3.235403 4.767586 4.559434 4.044663 6.451799 6.805579 1.539161 0.000000 3.009232 2.325587 2.654881 2.190493 2.585715 3.544695 3.029546 1.104541 2.812890 2.155458 4.061600 3.456632 4.021518 4.533106 4.693774 4.584798 2.983864 3.053750 0.000000 2.755266 3.444696 3.987811 2.180901 2.898347 4.036367 3.525410 1.105860 3.492352 2.185728 4.300586 2.580642 4.664877 5.111856 5.491202 4.507013 3.192261 3.972996 1.775434 0.000000 6.298085 5.301389 2.045489 4.050654 5.351582 2.191078 3.487524 3.492648 1.105503 2.187959 6.310332 4.850707 4.585276 5.959826 2.725471 2.763000 6.695619 6.522269 3.780947 4.344295 0.000000 4.900962 4.933669 3.433905 2.958953 4.424114 2.829743 3.347931 2.203308 2.182927 1.106733 5.530238 3.122776 4.705477 5.764775 4.245890 2.744819 5.536122 5.939954 3.087036 2.505453 2.536889 0.000000 5.051958 4.663137 2.702277 3.543401 4.662515 3.524599 3.989459 2.172783 2.165655 1.105930 6.020065 4.268644 5.290649 6.272906 4.685854 4.061841 5.200951 5.466529 2.422529 2.550931 2.477611 1.776770 0.000000 2.699320 3.417885 5.994175 2.813808 2.153365 4.795598 3.317151 4.241347 5.636984 5.402771 1.103983 2.694320 3.033237 2.198910 5.728350 5.212692 4.004332 4.106223 4.618669 4.444214 6.660963 5.571306 6.337256 0.000000 2.631455 2.723563 6.094292 3.531414 2.163016 5.537103 3.988752 4.697316 6.165559 6.029837 1.104946 4.030915 3.479330 2.198943 6.269934 6.349247 3.372657 3.012868 4.654725 4.971294 7.251548 6.483164 6.814036 1.775104 0.000000 3.520260 4.315762 5.432426 2.228103 2.950234 3.659643 2.703531 3.506503 4.545613 4.171348 2.925333 1.103559 3.154353 3.412559 4.888899 3.473017 4.921332 5.311947 4.355606 3.670363 5.386424 3.933382 5.203623 2.290567 3.916021 0.000000 2.412358 4.001887 5.558169 2.194283 2.624593 4.479966 3.501395 2.876735 4.805996 3.904493 3.215656 1.104573 4.223345 4.276451 5.912871 4.507363 3.751663 4.602551 3.691855 2.518821 5.710972 3.747579 4.705018 2.730603 3.952773 1.799762 0.000000 3.817330 4.645972 4.867129 2.209897 3.487560 3.375124 2.991834 2.662446 3.741937 2.943982 4.148511 1.103079 4.033636 4.677035 4.870015 2.984277 4.989294 5.600808 3.737822 2.630395 4.439185 2.416008 3.870094 3.769482 5.123280 1.780551 1.783325 0.000000 5.354134 4.045686 4.143336 3.533079 3.881420 2.710316 2.122401 4.672942 4.009069 4.927696 3.536625 4.333799 1.096639 2.209158 2.455836 3.603580 6.153414 5.456363 4.857044 5.608680 4.716561 5.298485 5.879700 3.979238 4.365107 3.993649 5.236359 4.837925 0.000000 4.622114 4.016602 5.952117 3.904716 3.456384 4.627620 3.338555 5.389139 5.817107 6.217078 2.189952 4.293199 2.162108 1.108555 4.883463 5.253208 5.596560 5.028513 5.583415 6.005958 6.730348 6.516344 7.205950 2.427820 2.675481 3.673529 4.802962 5.184693 2.507918 0.000000 4.231042 2.833696 5.058691 3.728695 2.962898 4.513070 3.209783 4.912327 5.351047 5.828055 2.178172 4.689878 2.132699 1.109618 4.677284 5.595257 4.776877 3.810377 4.756270 5.642564 6.319792 6.411845 6.656625 3.073443 2.396928 4.466410 5.144020 5.598631 2.555454 1.770832 0.000000 6.762831 5.498603 3.951629 4.448369 5.354494 2.214788 2.922505 5.176610 3.504968 4.771074 5.370116 5.097008 2.835576 4.244712 1.105345 2.710215 7.542308 6.974206 5.501174 6.166345 3.721119 4.959711 5.637172 5.662864 6.314170 4.867232 6.165370 5.153332 2.108623 4.502932 4.617390 0.000000 6.335761 4.608102 2.585720 4.217642 4.931792 2.213030 2.831344 4.592067 2.811151 4.240799 5.264966 5.338061 2.905907 4.233604 1.102190 3.485092 6.782042 6.014850 4.572165 5.686799 3.132985 4.807488 4.895992 5.857950 6.080535 5.414595 6.295738 5.492371 2.430398 4.842341 4.269398 1.798641 0.000000 7.239522 5.893342 3.144778 4.827320 5.944847 2.182596 3.529885 5.010446 2.694279 4.153352 6.378258 5.606813 3.986641 5.479031 1.106101 2.738821 7.820926 7.316842 5.265601 6.015284 2.427815 4.394642 4.762922 6.744599 7.332982 5.691760 6.653070 5.415082 3.538022 5.974541 5.766935 1.782491 1.781301 0.000000 6.198198 5.819919 4.683397 3.804337 5.094984 2.194740 2.835057 4.578022 3.519805 4.108855 5.204804 3.684101 3.348460 4.631773 2.723155 1.105036 7.281571 7.218882 5.352672 5.260475 3.765185 3.753833 5.117614 5.051332 6.298149 3.375448 4.771006 3.391031 3.308277 4.813236 5.456090 2.468323 3.737707 3.101428 0.000000 6.829402 6.306027 4.108185 4.339535 5.817610 2.202566 3.529262 4.501836 2.787178 3.468420 6.326975 4.441001 4.420740 5.850883 2.711769 1.107385 7.694916 7.671806 5.228791 5.196105 2.530171 3.043480 4.230610 6.317489 7.412516 4.539443 5.474948 3.843009 4.387214 6.260536 6.530321 3.001376 3.748730 2.485321 1.789949 0.000000 5.438865 5.454596 4.276741 3.116165 4.641804 2.240870 2.847191 3.440921 2.870080 2.821436 5.189848 2.796889 3.917447 5.096634 3.495029 1.100896 6.464031 6.705055 4.398378 3.907693 3.170307 2.160123 3.786595 4.999547 6.278367 2.981525 3.781131 2.086977 4.294415 5.533131 5.945753 3.752913 4.392074 3.758059 1.779629 1.785529 0.000000 2.094233 3.317362 6.514049 4.446872 3.277587 6.951282 5.714360 4.430304 6.742052 5.933611 4.065463 4.973741 6.024095 5.387582 8.063250 7.800543 1.102239 2.226027 4.060305 4.068139 7.781166 6.497800 6.194542 4.470164 3.710429 5.600994 4.322491 5.766874 7.059370 6.198813 5.455200 8.550945 7.835571 8.900384 8.221464 8.710703 7.396191 0.000000 2.131641 2.815186 5.100308 3.602476 2.962244 5.849417 4.900673 3.030213 5.326686 4.407045 4.287950 4.366380 5.553598 5.381327 7.027859 6.734593 1.106855 2.201662 2.535724 2.668885 6.289597 5.064281 4.498757 4.765306 4.357933 5.241384 3.922041 4.921619 6.558514 6.356584 5.510800 7.690422 6.836557 7.721078 7.353059 7.513472 6.330447 1.810742 0.000000 3.325215 2.087096 4.803181 4.317605 3.291753 6.000084 4.990535 4.111111 5.603067 5.330857 4.238036 5.581501 5.189407 4.843581 6.708853 7.284511 2.231929 1.101434 3.192696 4.391656 6.580047 6.258871 5.477007 5.153614 4.044305 6.205734 5.473868 6.306889 5.985018 5.869332 4.463290 7.344728 6.152989 7.483221 7.795235 8.050045 7.245929 2.838039 2.469596 0.000000 2.826747 2.135095 5.778570 4.311066 2.845557 6.309854 4.978549 4.697397 6.341794 6.100590 3.178487 5.322009 4.823624 3.979570 7.016390 7.467869 2.203911 1.107946 4.094595 4.919304 7.412863 6.866458 6.517000 4.068249 2.597920 5.688279 5.115915 6.265193 5.671935 4.824138 3.602889 7.408491 6.537232 7.957162 7.747489 8.391128 7.408108 2.465432 3.105878 1.810770 0.000000 4.590676 2.819223 0.994778 3.000704 3.509331 2.626484 2.597243 2.678105 2.026005 2.746931 4.516804 4.480917 3.296425 4.214551 3.094059 4.111734 4.645002 4.001662 2.195782 3.732214 2.874106 3.747798 3.126060 5.263597 5.189710 5.038334 5.125226 4.726926 3.690735 5.226174 4.191350 4.017291 2.635019 3.640908 4.796987 4.580249 4.468719 5.733279 4.470311 3.948837 4.819583 0.000000 C15H24O3 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 0 228.1586999999999 AuxInfo=1/0/N:15,16,12,14,13,10,11,8,17,18,7,9,6,4,5,3,1,2/E:(1,2)(9,10)(17,18)/CRV:5.3,11.3/rA:42OOOCCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;;s4s6;s4;s3s6;s8s9;s5;s4;s7;s11s13;s6;s6;s1;s2s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6873846 0.3617344 0.3278893 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 11576 LenP2D= 38303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.80D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 226 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -810.194347927078 -810.302617390920 -0.108269463843 -810.555080123648 -0.252462732728 -810.560901737990 -0.005821614342 -810.567030067475 -0.006128329485 -810.567217037070 -0.000186969595 -810.567269974831 -0.000052937761 -810.567274642700 -0.000004667869 -810.567432796599 -0.000158153899 -810.567433100563 -0.000000303964 -810.567433183179 -0.000000082616 -810.567433329059 -0.000000145880 -810.567433336043 -0.000000006984 -810.567433336584 -0.000000000541 -810.567433336581 0.000000000003 -810.567433336609 -0.000000000029 -810.567433337 16 8.064330820132e+02 -4.976804435805e+03 1.816450524153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791220. 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= 26106 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= 1.10D-14 1.00D-09 XBig12= 1.87D+02 6.06D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 3.15D+01 1.73D+00. 126 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 6.55D-02 1.60D-02. 126 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.66D-05 2.49D-04. 62 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.07D-09 2.22D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 7.10D-14 2.09D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.68D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 570 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.767 -0.757 162.742 4.749 -5.751 142.945 267.696 -8.184 282.863 7.368 -14.932 257.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4255.300S 2018-04-10T06:20:36.000+02:00 -18.77496 -18.76934 -18.73672 -9.99860 -9.95753 -9.95495 -9.93409 -9.91775 -9.91091 -9.89950 -9.89680 -9.89379 -9.88833 -9.88360 -9.88348 -9.87996 -9.87834 -9.87106 -0.98352 -0.90582 -0.89710 -0.77376 -0.73221 -0.71164 -0.68766 -0.67047 -0.64355 -0.60690 -0.59967 -0.59823 -0.57418 -0.54906 -0.54168 -0.50191 -0.49076 -0.46422 -0.44526 -0.43257 -0.42423 -0.41918 -0.41163 -0.40754 -0.39243 -0.38930 -0.38176 -0.37094 -0.36859 -0.36281 -0.34178 -0.34146 -0.33578 -0.33345 -0.33084 -0.32404 -0.31618 -0.31152 -0.30468 -0.30288 -0.29433 -0.29056 -0.28139 -0.27554 -0.26646 -0.25640 -0.24800 -0.22066 -0.20989 -0.20154 -0.19461 -0.01379 0.03156 0.05112 0.06980 0.08251 0.08502 0.09101 0.09976 0.10399 0.10941 0.11079 0.11987 0.12519 0.13256 0.13703 0.13807 0.14086 0.14329 0.14637 0.14922 0.15181 0.15920 0.16132 0.17006 0.17659 0.17767 0.18130 0.18577 0.19210 0.19500 0.20229 0.20675 0.20802 0.21631 0.21968 0.22121 0.22882 0.23596 0.23764 0.24656 0.25310 0.25579 0.26494 0.27106 0.28580 0.28961 0.30202 0.30803 0.31344 0.32243 0.32516 0.33444 0.34070 0.34531 0.36016 0.36839 0.37102 0.37540 0.37780 0.39355 0.40338 0.40553 0.41246 0.42315 0.42620 0.43440 0.43645 0.44481 0.45621 0.45919 0.47190 0.48300 0.49814 0.50868 0.52481 0.53357 0.54877 0.56715 0.57903 0.59124 0.59190 0.61598 0.61980 0.64474 0.64919 0.68361 0.68926 0.73529 0.74169 0.76172 0.81139 0.82060 0.85829 0.86475 0.87361 0.88549 0.89613 0.90751 0.92196 0.94120 0.94802 0.96430 0.97689 0.99370 0.99999 1.01073 1.02599 1.04184 1.04876 1.06809 1.07854 1.08862 1.09985 1.10337 1.10609 1.11811 1.12662 1.13604 1.15945 1.16625 1.17337 1.18430 1.19347 1.19991 1.21173 1.23206 1.25214 1.26331 1.28282 1.29308 1.31326 1.33040 1.37408 1.40655 1.46528 1.48319 1.49309 1.51825 1.75391 1.82351 1.84181 22.40197 22.48234 22.55422 22.57786 22.59308 22.61302 22.63070 22.64553 22.66398 22.67606 22.68014 22.71330 22.73171 22.77850 22.78769 41.55281 41.58659 41.60066 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.288040 -0.294624 -0.460931 0.195368 0.253642 0.138296 0.382334 -0.521030 -0.123796 -0.471052 -0.514224 -0.798962 -0.420905 -0.421504 -0.749975 -0.741023 -0.313030 -0.336752 0.238494 0.226528 0.220803 0.202944 0.223904 0.241527 0.222029 0.222214 0.261041 0.212956 0.227729 0.210020 0.226439 0.200661 0.243723 0.212002 0.218732 0.214299 0.222139 0.224389 0.213277 0.235999 0.209909 0.354452 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 O O O C C C C C C C C C C C C C C C -0.288040 -0.294624 -0.106479 0.195368 0.253642 0.138296 0.382334 -0.056008 0.097006 -0.044204 -0.050668 -0.102751 -0.193176 0.014955 -0.093589 -0.085854 0.124635 0.109156 0.00000 -9.04847573e-01 2.84527223e-01 3.18800213e-01 1.79767052e+02 -7.57291998e-01 1.62741913e+02 4.74895039e+00 -5.75079575e+00 1.42944868e+02 -16.3669 0.0004 0.0005 0.0007 4.9282 15.0052 38.7555 61.2248 89.9447 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 38.6780 60.7038 89.9250 136.3204 158.8888 165.6779 178.2119 187.8497 234.3981 243.1444 244.9841 255.7420 268.4679 280.7726 301.5075 313.7298 344.5010 348.1783 355.0430 373.5058 383.1253 401.1570 431.2772 449.8321 482.1249 497.3624 535.8326 548.9520 615.8068 635.5948 665.8470 677.2323 684.8814 739.3354 771.5124 800.5034 828.9257 852.2863 859.7967 879.2218 906.8287 911.8323 919.1096 928.1156 931.8817 943.3886 964.4293 980.0178 984.6318 993.4096 1000.6085 1016.1365 1032.6087 1059.6708 1075.3970 1078.9744 1104.2729 1112.8776 1128.5617 1147.1560 1158.2887 1163.5455 1169.8003 1188.8236 1194.5328 1201.9303 1207.8601 1232.0220 1236.7311 1263.2109 1276.6538 1305.2824 1312.6276 1322.1747 1328.2254 1337.7733 1341.3182 1347.1730 1352.7046 1366.5711 1375.5490 1379.3412 1396.5306 1451.9137 1456.0761 1459.7408 1463.8485 1467.0911 1471.6615 1476.9263 1481.7377 1481.8535 1488.3162 1494.9860 1497.5841 1660.9610 2965.5547 2975.9854 2982.4785 2985.0951 2988.0445 2990.9558 2993.9259 3001.6845 3005.0791 3016.9723 3030.6920 3044.1453 3060.8776 3062.4257 3069.1619 3070.7036 3083.3183 3088.4956 3089.1528 3096.6864 3099.5176 3104.9974 3127.9104 3498.7505 4.2040 3.7450 3.2621 2.8471 1.3017 2.3100 2.4673 2.2893 1.8371 1.9579 2.3735 3.5220 1.3530 2.2822 1.8187 2.9277 2.8769 2.1232 2.6313 3.0182 2.9030 1.3477 3.5720 3.1931 2.9060 3.1183 4.5306 3.4428 2.4134 3.7591 3.3983 2.6276 4.4439 4.2955 1.8137 1.8397 2.1131 3.1203 2.2350 1.7316 2.7871 2.2350 2.7556 2.2339 1.5462 1.9971 2.2157 2.2750 2.5759 1.8062 2.4276 1.7547 2.2679 2.1437 2.1470 1.8355 1.8798 1.8414 1.6289 2.8479 2.6031 1.1520 1.7597 2.2596 1.3231 2.5732 1.4134 1.6975 1.9753 1.7471 1.6844 1.5206 1.5242 1.3773 1.2531 1.4619 1.5099 1.4765 1.4157 1.1623 1.2197 1.2026 1.1960 1.0842 1.0744 1.0530 1.0797 1.0728 1.0792 1.0866 1.0656 1.0544 1.0611 1.0634 1.0641 7.4021 1.0605 1.0382 1.0368 1.0676 1.0357 1.0602 1.0617 1.0615 1.0931 1.0671 1.0872 1.0991 1.1013 1.0990 1.0980 1.1018 1.0998 1.0995 1.1001 1.1030 1.0987 1.0959 1.0887 1.0660 0.0037 0.0081 0.0155 0.0312 0.0194 0.0374 0.0462 0.0476 0.0595 0.0682 0.0839 0.1357 0.0575 0.1060 0.0974 0.1698 0.2012 0.1516 0.1954 0.2481 0.2511 0.1278 0.3915 0.3807 0.3980 0.4545 0.7664 0.6113 0.5392 0.8947 0.8877 0.7100 1.2281 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