Gaussian 09 GINC-KIMIK2031 CBGUSER 000189903 EM64L-G09RevD.01 24-Oct-2017 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 262.19809999999984 0 1 AuxInfo=1/0/N:21,11,12,20,17,16,19,7,14,9,8,15,13,18,10,6,4,5,3,2,1/E:(2,3)/CRV:1.2,4.2,6.3,7.3,12.3,13.3,14.3,15.3/rA:44OONCCCCCCC3CCC3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s6;s3s7;s5;s4;s4;s8s10;s3;s10;s13;s14;s2s15;s16s18;s17;s20;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s1;s15;s16;s17;s17;s19;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16401.inp" -scrdir="/scratch/" chk=000189903.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 000189903 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 5 37 18 43 6 9 14 5 6 11 12 7 10 8 22 9 23 24 13 25 26 27 28 13 15 29 30 31 32 33 34 16 17 35 36 18 38 19 39 20 40 41 19 42 21 44 1.4406 0.9798 1.3774 0.9866 1.4999 1.501 1.4987 1.5644 1.5627 1.5352 1.5368 1.5454 1.5208 1.5495 1.122 1.534 1.1072 1.1063 1.5033 1.1114 1.1116 1.1122 1.1129 1.4137 1.393 1.0964 1.0977 1.0937 1.0995 1.0956 1.0948 1.4012 1.5454 1.1134 1.1121 1.404 1.0924 1.398 1.0897 1.4406 1.119 1.1141 1.3998 1.084 1.2053 1.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 18 6 6 9 5 5 5 6 6 11 1 1 1 4 4 7 3 3 3 4 4 8 5 5 5 9 9 23 6 6 6 13 13 25 3 3 3 7 7 27 5 5 13 4 4 4 29 29 30 4 4 4 32 32 33 8 8 10 3 3 3 17 17 35 10 10 18 13 13 19 14 14 14 20 20 40 2 2 15 16 16 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 37 43 9 14 14 6 11 12 11 12 12 4 7 10 7 10 10 4 8 22 8 22 22 9 23 24 23 24 24 13 25 26 25 26 26 7 27 28 27 28 28 13 15 15 29 30 31 30 31 31 32 33 34 33 34 34 10 16 16 17 35 36 35 36 36 18 38 38 19 39 39 20 40 41 40 41 41 15 19 19 18 42 42 110.3431 111.9203 112.9599 112.5596 110.5871 105.1266 110.5096 111.2247 111.1703 110.788 108.0449 111.2154 107.9425 105.7201 110.8088 111.4051 109.568 108.6918 114.2297 106.5519 111.0703 108.081 107.9534 111.3768 109.4369 109.5708 110.1562 110.3813 105.7613 115.6527 109.0606 108.3149 109.8066 108.5145 104.9414 110.4976 107.6831 112.5754 109.203 109.6269 107.1329 119.5973 119.7287 120.6342 112.6601 110.6299 111.7242 105.9751 107.6379 107.9264 111.6734 111.0967 111.5947 106.4112 108.2799 107.546 121.9354 118.7953 119.2401 109.7529 113.0289 108.5652 110.3847 108.4382 106.5102 118.5623 120.9674 120.4629 121.1909 119.8483 118.9604 112.8221 109.4087 109.3428 110.0772 109.7227 105.183 115.2105 122.5931 122.195 118.1696 120.5372 121.2925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A84 A85 A86 A87 17 20 17 20 20 21 20 21 21 44 21 44 2 2 2 2 -1 -1 -2 -2 180.1414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3388 179.9789 179.9628 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 37 37 37 43 43 9 9 9 14 14 14 6 6 6 14 14 14 6 6 6 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 11 11 11 1 1 1 4 4 4 10 10 10 1 1 4 4 7 7 3 3 3 4 4 4 22 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 26 26 5 5 15 15 5 5 13 13 8 8 10 10 3 3 3 35 35 35 36 36 36 10 10 38 38 13 13 39 39 2 2 15 15 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 5 5 5 18 18 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 7 10 15 19 4 8 22 4 8 22 7 27 28 7 27 28 17 35 36 17 35 36 1 7 10 1 7 10 1 7 10 3 8 22 3 8 22 3 8 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 23 24 9 23 24 9 23 24 13 15 13 15 13 15 13 25 26 13 25 26 13 25 26 3 27 28 3 27 28 3 27 28 10 16 10 16 10 16 8 16 8 16 18 38 18 38 19 39 19 39 20 40 41 20 40 41 20 40 41 2 19 2 19 18 42 18 42 16 42 16 42 -43.9838 77.7691 -165.0458 179.2235 -1.1861 63.259 -61.3835 179.5133 -170.6176 64.7399 -54.3633 -55.726 -174.9187 67.2153 177.1022 57.9096 -59.9564 75.8268 -47.8692 -165.8068 -156.7808 79.5232 -38.4144 -178.736 61.1949 -61.0688 -58.7003 -178.7694 58.9669 61.3046 -58.7646 178.9717 -63.5028 62.9838 -178.7691 176.9003 -56.613 61.634 56.7459 -176.7674 -58.5204 -57.2043 61.2104 -178.5227 59.1326 177.5473 -62.1858 -179.1011 -60.6864 59.5805 66.7687 -174.5991 -54.5839 -49.7744 68.8578 -171.127 -171.7763 -53.1441 66.8711 -178.4818 59.477 -56.0643 -56.4777 -178.519 65.9397 66.8512 -55.1901 -170.7313 154.6383 -27.6403 33.6995 -148.5792 -89.2771 88.4443 86.3311 -37.9763 -151.6614 -37.0363 -161.3437 84.9712 -155.3605 80.3321 -33.353 51.2536 169.5215 -73.3881 172.8778 -68.8542 48.2361 -70.6957 47.5723 164.6626 6.8272 -175.1515 130.7461 -51.2326 -115.0737 62.9476 -5.1949 176.7924 177.1048 -0.9079 -177.1577 3.8307 0.5396 -178.472 -177.6282 2.1557 0.4474 -179.7687 -97.3007 25.5975 140.3042 27.9291 150.8273 -94.4659 144.2543 -92.8475 21.8592 179.8916 0.2994 -1.0917 179.3161 0.3597 -179.9179 -179.4261 0.2963 179.6925 -0.0277 -0.7454 179.5344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75201 LenC2= 13644 LenP2D= 44351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.17D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00279 0.00298 0.00324 0.00442 0.00526 0.00642 0.01008 0.01228 0.01337 0.01577 0.01674 0.01988 0.02037 0.02057 0.02079 0.02091 0.02102 0.02105 0.02121 0.02881 0.02907 0.03150 0.03541 0.04211 0.04381 0.04534 0.04585 0.04821 0.04950 0.05187 0.05282 0.05324 0.05395 0.05537 0.05633 0.05648 0.05658 0.05724 0.05850 0.06148 0.06462 0.07150 0.07294 0.07949 0.08151 0.08303 0.08651 0.08978 0.09249 0.09463 0.09809 0.10496 0.10795 0.11211 0.12977 0.14971 0.15254 0.15693 0.15774 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16023 0.16041 0.16137 0.16166 0.16968 0.16996 0.19284 0.22235 0.22456 0.22799 0.23035 0.23805 0.24520 0.24717 0.25079 0.25442 0.27001 0.27604 0.27741 0.28536 0.28776 0.29032 0.29532 0.30694 0.31079 0.31433 0.31757 0.32077 0.32143 0.32265 0.32348 0.32393 0.32435 0.32571 0.32618 0.32916 0.33187 0.33776 0.33994 0.34138 0.34188 0.34269 0.34376 0.34549 0.34871 0.35230 0.35563 0.38989 0.39386 0.39728 0.41648 0.42787 0.44201 0.45382 0.45509 0.47204 0.49632 0.50483 0.51367 1.03138 RFO step: Lambda=-6.42438690D-07. 1 2 3 0.00182826 0.00000194 0.00000000 0.00000099 0.00000008 0.00000008 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 R46 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 2.79662 1.87164 2.66476 1.86945 2.82890 2.80713 2.79182 2.96810 2.96127 2.93006 2.93052 2.94475 2.89659 2.94611 2.08772 2.91334 2.08927 2.09273 2.88388 2.09446 2.09497 2.09248 2.11046 2.69232 2.66725 2.08329 2.08679 2.09114 2.08204 2.09046 2.09332 2.67428 2.94414 2.11329 2.09185 2.66371 2.06392 2.66520 2.07338 2.78859 2.09240 2.09376 2.67500 2.07519 2.33268 2.03100 1.88317 1.92978 1.97671 2.02387 1.96223 1.84481 1.93389 1.95729 1.93618 1.91558 1.87694 1.94836 1.89973 1.86051 1.91868 1.93679 1.89810 1.91353 1.99528 1.86027 1.93385 1.87672 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2.02400 1.96223 1.84486 1.93338 1.95800 1.93576 1.91575 1.87694 1.94825 1.89975 1.86053 1.91939 1.93622 1.89802 1.91361 1.99542 1.86026 1.93363 1.87665 1.87884 1.95765 1.89646 1.90468 1.91493 1.90667 1.88191 2.00459 1.90851 1.88511 1.92342 1.89916 1.83497 1.93119 1.88694 1.96153 1.90938 1.90826 1.86477 2.09422 2.08687 2.09991 1.97026 1.91467 1.92337 1.86981 1.89258 1.89084 1.95749 1.90796 1.94517 1.87337 1.91470 1.86122 2.12416 2.09083 2.06719 1.98561 1.98370 1.85799 1.89826 1.87215 1.85806 2.09733 2.09368 2.09196 2.12470 2.07862 2.07986 2.01802 1.88345 1.88700 1.92216 1.88233 1.86490 2.04075 2.14034 2.10209 2.07511 2.10064 2.10743 3.16811 3.13704 3.15865 3.13710 -1.20473 0.91713 2.96161 3.12492 -0.01917 1.09189 -1.09145 3.11816 -2.88483 1.21501 -0.85856 -0.96217 -3.05280 1.17657 2.98478 0.89416 -1.15967 1.12753 -1.05785 -3.09757 -2.84256 1.25524 -0.78448 -3.13293 1.03980 -1.06063 -1.03486 3.13787 1.03744 1.06279 -1.04767 3.13509 -1.09432 1.12423 -3.11019 3.09235 -0.97229 1.07648 1.02076 -3.04388 -0.99511 -0.96036 1.12346 -3.07932 1.08260 -3.11677 -1.03636 -3.10571 -1.02189 1.05852 1.15513 -3.05241 -0.99939 -0.89041 1.18524 -3.04492 -2.99793 -0.92228 1.13075 -3.10894 1.05417 -0.99363 -0.96958 -3.08966 1.14573 1.15378 -0.96630 -3.01409 2.71143 -0.50097 0.58693 -2.62546 -1.52613 1.54466 1.48226 -0.69028 -2.67823 -0.69047 -2.86301 1.43223 -2.73790 1.37275 -0.61520 0.89459 2.97170 -1.27490 3.00404 -1.20204 0.83454 -1.21957 0.85753 2.89412 0.17602 -3.01451 2.34068 -0.84985 -1.93902 1.15364 -0.12681 3.06308 3.08612 -0.00717 -3.06666 0.09686 0.00390 -3.11577 -3.09212 0.04500 0.00212 3.13924 -1.49378 0.66685 2.67805 0.73643 2.89706 -1.37492 2.73950 -1.38306 0.62814 -3.13945 0.00458 -0.01976 3.12427 0.00615 -3.13959 -3.13097 0.00648 3.13467 -0.00276 -0.00951 3.13624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000034 0.009763 0.001829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037852e-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 R45 R46 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 5 37 18 43 6 9 14 5 6 11 12 7 10 8 22 9 23 24 13 25 26 27 28 13 15 29 30 31 32 33 34 16 17 35 36 18 38 19 39 20 40 41 19 42 21 44 1.4799 0.9904 1.4101 0.9893 1.497 1.4855 1.4774 1.5706 1.567 1.5505 1.5508 1.5583 1.5328 1.559 1.1048 1.5417 1.1056 1.1074 1.5261 1.1083 1.1086 1.1073 1.1168 1.4247 1.4114 1.1024 1.1043 1.1066 1.1018 1.1062 1.1077 1.4152 1.558 1.1183 1.107 1.4096 1.0922 1.4104 1.0972 1.4757 1.1073 1.108 1.4155 1.0981 1.2344 1.0748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 = 0.0001|-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 = -0.0002|-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 5 18 6 6 9 5 5 5 6 6 11 1 1 1 4 4 7 3 3 3 4 4 8 5 5 5 9 9 23 6 6 6 13 13 25 3 3 3 7 7 27 5 5 13 4 4 4 29 29 30 4 4 4 32 32 33 8 8 10 3 3 3 17 17 35 10 10 18 13 13 19 14 14 14 20 20 40 2 2 15 16 16 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 37 43 9 14 14 6 11 12 11 12 12 4 7 10 7 10 10 4 8 22 8 22 22 9 23 24 23 24 24 13 25 26 25 26 26 7 27 28 27 28 28 13 15 15 29 30 31 30 31 31 32 33 34 33 34 34 10 16 16 17 35 36 35 36 36 18 38 38 19 39 39 20 40 41 40 41 41 15 19 19 18 42 42 107.8976 110.5683 113.2573 115.9593 112.4273 105.6999 110.8039 112.1442 110.9348 109.7546 107.541 111.6329 108.8463 106.5993 109.9322 110.9702 108.7533 109.6375 114.321 106.5856 110.8016 107.5279 107.6462 112.1584 108.6692 109.123 109.7093 109.2566 107.8243 114.8525 109.3467 108.004 110.2002 108.8304 105.1332 110.6468 108.1116 112.3772 109.4023 109.3385 106.8523 119.9901 119.5696 120.3146 112.895 109.7108 110.2012 107.1187 108.4344 108.3365 112.1474 109.3228 111.4519 107.3344 109.6915 106.6583 121.7038 119.7924 118.4456 113.7814 113.6585 106.4535 108.7624 107.2547 106.4545 120.1658 119.9619 119.8604 121.7331 119.0979 119.1685 115.6566 107.9311 108.0978 110.107 107.8504 106.8414 116.9197 122.636 120.4441 118.8941 120.3607 120.7447 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 A85 A86 17 20 17 20 21 20 21 44 21 2 2 2 -1 -1 -2 181.5039 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 179.7003 180.9321 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 37 37 37 43 43 9 9 9 14 14 14 6 6 6 14 14 14 6 6 6 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 11 11 11 1 1 1 4 4 4 10 10 10 1 1 4 4 7 7 3 3 3 4 4 4 22 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 26 26 5 5 15 15 5 5 13 13 8 8 10 10 3 3 3 35 35 35 36 36 36 10 10 38 38 13 13 39 39 2 2 15 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 5 5 5 18 18 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 7 10 15 19 4 8 22 4 8 22 7 27 28 7 27 28 17 35 36 17 35 36 1 7 10 1 7 10 1 7 10 3 8 22 3 8 22 3 8 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 23 24 9 23 24 9 23 24 13 15 13 15 13 15 13 25 26 13 25 26 13 25 26 3 27 28 3 27 28 3 27 28 10 16 10 16 10 16 8 16 8 16 18 38 18 38 19 39 19 39 20 40 41 20 40 41 20 40 41 2 19 2 19 18 42 18 42 16 42 16 -68.9753 52.5506 169.6947 179.0591 -1.0873 62.522 -62.5814 178.6212 -165.3264 69.5702 -49.2272 -55.1051 -174.8903 67.4309 171.0413 51.2561 -66.4227 64.5999 -60.6259 -177.4875 -162.8648 71.9094 -44.9522 -179.4675 59.6374 -60.7087 -59.2134 179.8914 59.5454 60.9657 -59.9295 179.7245 -62.7169 64.3917 -178.218 177.1148 -55.7767 61.6136 58.4127 -174.4788 -57.0885 -54.9754 64.4121 -176.3849 62.1077 -178.5049 -59.3019 -177.8626 -58.4751 60.7279 66.1155 -174.9635 -57.3071 -51.0501 67.8709 -174.4728 -171.8258 -52.9047 64.7516 -178.1836 60.352 -56.9786 -55.6264 -177.0907 65.5787 66.0519 -55.4124 -172.743 155.3447 -28.7185 33.5937 -150.4696 -87.4495 88.4873 84.8807 -39.5871 -153.481 -39.6056 -164.0735 82.0326 -156.9235 78.6087 -35.2853 51.2915 170.2988 -72.9997 172.1574 -68.8354 47.8662 -69.8366 49.1707 165.8722 10.1444 -172.6742 134.1616 -48.6571 -111.0432 66.1381 -7.2803 175.5016 176.8135 -0.4045 -175.7091 5.5476 0.2142 -178.5291 -177.1522 2.5917 0.1206 179.8645 -85.4846 38.3141 153.5355 42.3092 166.108 -78.6707 157.0654 -79.1358 36.0855 -179.8739 0.2691 -1.1293 179.0137 0.3507 -179.8824 -179.393 0.3739 179.6054 -0.1605 -0.546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 0 262.19809999999984 AuxInfo=1/0/N:21,11,12,20,17,16,19,7,14,9,8,15,13,18,10,6,4,5,3,2,1/E:(2,3)/CRV:1.2,4.2,6.3,7.3,12.3,13.3,14.3,15.3/rA:44OONCCCCCCC3CCC3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s6;s3s7;s5;s4;s4;s8s10;s3;s10;s13;s14;s2s15;s16s18;s17;s20;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s1;s15;s16;s17;s17;s19;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818043 0.000000 4.223190 6.998082 0.000000 2.480633 6.088233 2.488750 0.000000 1.440579 4.868093 2.897386 1.564364 0.000000 3.787759 6.495750 1.499902 1.562653 2.482932 0.000000 2.415608 5.486065 2.493781 2.559913 1.545393 2.935748 0.000000 4.275371 5.662644 2.560947 2.565935 2.962795 1.549545 3.601279 0.000000 3.785109 6.119629 1.501035 2.991461 2.543557 2.501860 1.534022 3.072785 0.000000 2.361215 3.627321 3.546761 2.548861 1.520820 2.932665 2.505086 2.550907 3.052389 0.000000 2.957630 6.097716 3.857235 1.535167 2.546922 2.555645 3.916194 3.002169 4.419807 3.005695 0.000000 2.998112 7.353518 2.923345 1.536822 2.559256 2.551148 3.019988 3.925121 3.555417 3.908073 2.485999 0.000000 3.650150 4.160216 3.376300 2.904726 2.536809 2.584189 3.328003 1.503333 3.223143 1.413746 3.223093 4.405046 0.000000 5.691105 7.935126 1.498737 3.844925 4.319332 2.494143 3.826263 3.097040 2.466053 4.692792 5.037608 4.246969 4.158283 0.000000 2.680333 2.348587 4.837731 3.786041 2.520822 4.324782 3.307046 3.825967 4.078664 1.393022 4.028376 5.019078 2.438484 5.960515 0.000000 4.757473 3.684492 4.597441 4.280265 3.819829 3.872288 4.525610 2.500566 4.331552 2.428469 4.368916 5.795776 1.401238 5.118346 2.808201 0.000000 6.554535 9.249014 2.489999 4.398910 5.276984 3.128759 4.941121 3.981762 3.787239 5.835718 5.419484 4.444153 5.283915 1.545417 7.181239 6.287651 0.000000 4.066079 1.377384 5.738216 4.905728 3.802838 5.175132 4.507717 4.286937 4.989574 2.404569 4.975102 6.263897 2.784753 6.643232 1.404008 2.400303 7.924387 0.000000 4.946105 2.435908 5.664350 5.133091 4.335888 5.022320 5.030269 3.799129 5.117291 2.816105 5.145768 6.616335 2.438648 6.306786 2.454544 1.398025 7.560386 1.399763 0.000000 7.063021 9.489144 3.323325 4.692462 5.779625 3.343366 5.788551 3.883931 4.714313 6.139423 5.345959 4.934803 5.352781 2.488101 7.511304 6.216851 1.440587 8.120626 7.580376 0.000000 7.674568 9.851509 4.277778 5.240299 6.424126 3.942775 6.657858 4.201532 5.659228 6.630050 5.579336 5.603970 5.699589 3.545292 7.981678 6.413643 2.645859 8.474373 7.807022 1.205274 0.000000 4.639378 7.481039 2.113600 2.188363 3.466537 1.121954 3.944866 2.175234 3.438595 3.958972 2.795295 2.763122 3.476798 2.659206 5.344944 4.649172 2.704941 6.146657 5.886450 2.582036 3.053430 0.000000 2.659568 4.948080 3.452037 3.518502 2.180107 3.913412 1.107188 4.298294 2.179357 2.703189 4.720110 4.035299 3.685905 4.637306 3.042003 4.655678 5.880721 4.170396 4.874958 6.755452 7.622419 4.973699 0.000000 2.634046 6.395012 2.840036 2.844524 2.181144 3.425405 1.106262 4.414853 2.181531 3.459834 4.237946 2.700420 4.325526 4.183279 4.211401 5.583262 5.060361 5.495004 6.095590 6.030783 6.970194 4.255528 1.764961 0.000000 5.185658 6.147182 2.664608 3.500626 3.799391 2.181995 4.082060 1.111398 3.155040 3.327996 4.085501 4.715078 2.151163 2.650613 4.506468 2.742385 3.646829 4.786136 4.093426 3.539010 3.884115 2.639340 4.706196 4.918261 0.000000 4.836240 6.079040 3.442025 3.004153 3.686040 2.172394 4.566857 1.111604 4.146005 3.225508 2.901448 4.330191 2.134708 3.852219 4.401581 2.801593 4.422376 4.728476 4.106765 3.963072 3.961731 2.325896 5.289909 5.311092 1.762934 0.000000 4.575015 6.911258 2.122299 3.937236 3.494772 3.438162 2.170812 4.095896 1.112156 4.089017 5.426136 4.189963 4.291821 2.666259 4.983024 5.309312 3.910161 5.873800 6.034105 5.070055 6.133911 4.227630 2.569109 2.435272 4.008718 5.162343 0.000000 4.179766 5.501577 2.185011 3.527699 2.900646 2.860275 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0.73592 0.53340 0.80357 0.80693 0.99519 0.25027 0.25027 0.18102 0.51274 0.24359 0.51079 0.25587 0.51512 0.26680 0.51171 0.27198 0.51036 0.24996 0.51487 0.27390 0.51460 0.26827 0.51545 0.23259 0.51219 0.26252 0.51575 0.27154 0.50987 0.22709 0.51392 0.25787 0.51988 0.29449 0.51382 0.27921 0.51435 0.27296 0.49193 0.18446 0.50718 0.18365 0.52054 0.23985 0.49823 0.24824 0.50457 0.26501 0.51954 0.25547 0.48691 0.16247 0.51963 0.19082 -1.4180 -1.7055 0.5082 2.2755 -125.8880 -119.1623 -120.2143 -10.0637 9.2927 -2.9809 -4.1331 2.5925 1.5406 -10.0637 9.2927 -2.9809 69.0152 15.7341 -38.8511 13.0338 -61.8152 5.9531 -11.6861 -5.6974 -23.8682 -19.0851 -4894.2336 -1504.7907 -1196.6333 -375.6153 454.8265 -85.3724 151.0831 55.5957 157.6766 -1058.5638 -1039.8933 -457.9863 37.7437 97.9555 -14.4925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,11,12,20,17,16,19,7,14,9,8,15,13,18,10,6,4,5,3,2,1/E:(2,3)/CRV:1.2,4.2,6.3,7.3,12.3,13.3,14.3,15.3/rA:44OONCCCCCCC3CCC3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s6;s3s7;s5;s4;s4;s8s10;s3;s10;s13;s14;s2s15;s16s18;s17;s20;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s1;s15;s16;s17;s17;s19;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911598 0.000000 4.286943 7.064014 0.000000 2.524066 6.183280 2.504658 0.000000 1.479910 4.945289 2.923264 1.570650 0.000000 3.843394 6.590735 1.496990 1.567039 2.500916 0.000000 2.471503 5.542155 2.489657 2.562030 1.558296 2.927114 0.000000 4.348179 5.772561 2.567853 2.573196 2.997670 1.559014 3.618696 0.000000 3.853667 6.175582 1.485468 2.999179 2.572403 2.490728 1.541676 3.086131 0.000000 2.415723 3.706901 3.555634 2.557276 1.532812 2.946140 2.512692 2.577589 3.064846 0.000000 3.010762 6.224556 3.879383 1.550523 2.569237 2.568277 3.940789 3.000201 4.440647 3.029008 0.000000 3.054802 7.470851 2.948315 1.550765 2.589988 2.550137 3.052450 3.934935 3.583531 3.941291 2.501674 0.000000 3.719119 4.247724 3.372895 2.922028 2.561734 2.599867 3.328375 1.526081 3.216244 1.424712 3.253562 4.436746 0.000000 5.755010 8.081877 1.477365 3.855676 4.360107 2.521858 3.815820 3.197766 2.462464 4.764197 5.068329 4.204088 4.248379 0.000000 2.738311 2.403160 4.855788 3.818805 2.544989 4.356263 3.323150 3.868844 4.095590 1.411447 4.084802 5.079048 2.460079 6.040964 0.000000 4.826733 3.746031 4.600442 4.315306 3.848707 3.908438 4.523194 2.545137 4.320707 2.439928 4.424154 5.843874 1.415169 5.236001 2.811348 0.000000 6.635322 9.367344 2.542872 4.410435 5.329041 3.133774 4.991234 3.992110 3.847191 5.880321 5.407813 4.433509 5.313483 1.557974 7.242429 6.332978 0.000000 4.131528 1.410129 5.769661 4.963503 3.843859 5.235347 4.525553 4.363736 5.009456 2.445115 5.062950 6.341608 2.838910 6.761925 1.409575 2.433566 8.007102 0.000000 5.012162 2.478961 5.673153 5.176529 4.366621 5.066153 5.030503 3.855472 5.111850 2.836094 5.217769 6.676412 2.468072 6.423823 2.452087 1.410365 7.618572 1.415550 0.000000 7.053071 9.525155 3.333578 4.615027 5.745726 3.275789 5.775703 3.802232 4.727467 6.092704 5.220357 4.849175 5.296786 2.568209 7.482637 6.187766 1.475657 8.121983 7.563708 0.000000 7.639749 9.857641 4.302898 5.149842 6.372638 3.881718 6.640602 4.100517 5.677123 6.557922 5.415264 5.513416 5.620933 3.672888 7.924249 6.361853 2.709739 8.448583 7.765620 1.234399 0.000000 4.669543 7.569472 2.098969 2.172309 3.461938 1.104774 3.916106 2.166858 3.409922 3.956429 2.788804 2.728455 3.483685 2.663714 5.363333 4.686616 2.676960 6.201025 5.930512 2.490813 2.988363 0.000000 2.705675 4.973530 3.439120 3.515324 2.180277 3.898191 1.105597 4.306073 2.179167 2.694761 4.740225 4.070415 3.668042 4.631021 3.035640 4.625673 5.933457 4.155507 4.843905 6.744001 7.602092 4.939802 0.000000 2.686087 6.463620 2.816318 2.834090 2.187543 3.395764 1.107427 4.415817 2.174693 3.470047 4.255303 2.717156 4.323936 4.111722 4.239989 5.582872 5.078913 5.522878 6.102826 5.995819 6.936165 4.201894 1.788377 0.000000 5.278047 6.265117 2.687218 3.514189 3.854831 2.191759 4.128583 1.108341 3.200665 3.371993 4.077416 4.730148 2.173808 2.796717 4.563557 2.779344 3.665485 4.870748 4.149223 3.472653 3.799230 2.622897 4.746948 4.943764 0.000000 4.866246 6.187253 3.447847 2.978586 3.685771 2.174383 4.561982 1.108610 4.150723 3.227120 2.851036 4.301966 2.156403 3.963926 4.425975 2.873930 4.424506 4.805533 4.183144 3.866098 3.831413 2.325955 5.277321 5.287241 1.760394 0.000000 4.637913 6.942510 2.110776 3.947056 3.518724 3.426782 2.176475 4.103506 1.107293 4.093517 5.448413 4.224961 4.274910 2.627086 4.986934 5.280801 3.987587 5.871961 6.006480 5.118470 6.191391 4.200988 2.568735 2.435258 4.048439 5.165486 0.000000 4.244767 5.542709 2.171873 3.530346 2.924079 2.850708 2.182737 2.841473 1.116808 2.822845 4.770446 4.440224 2.703764 2.815179 3.719420 3.535813 4.322252 4.362808 4.292486 5.019926 5.850197 3.825370 2.437314 3.086063 2.760564 3.949285 1.786161 0.000000 3.325396 5.519479 4.257454 2.224747 2.813055 2.868972 4.266341 2.686303 4.675877 2.668746 1.102431 3.493703 2.666266 5.360667 3.602836 3.607042 5.839234 4.342255 4.357880 5.523815 5.592487 3.211165 4.915004 4.814659 3.772116 2.372809 5.757590 4.747264 0.000000 2.700274 6.287262 4.682275 2.185985 2.841209 3.525555 4.264788 4.020034 5.073876 3.450826 1.104283 2.715408 4.013576 5.973865 4.230016 5.127526 6.323068 5.298469 5.696045 6.221664 6.438572 3.783993 4.956700 4.431918 5.113155 3.910256 6.032200 5.471521 1.775242 0.000000 4.039737 7.235569 4.169667 2.193999 3.532752 2.807408 4.748732 3.338581 5.033021 4.015018 1.106584 2.742879 3.976242 5.153571 5.139012 5.094222 5.172940 6.037692 6.031761 4.770402 4.806632 2.573277 5.650045 4.961552 4.305571 2.934754 5.989029 5.415912 1.792041 1.792438 0.000000 3.521325 7.849433 2.544060 2.215176 2.915439 2.748288 2.776614 4.243380 3.117019 4.317100 3.483597 1.101769 4.791892 3.702690 5.454786 6.201120 3.987073 6.722871 7.051568 4.720728 5.588556 2.982286 3.809546 2.202076 4.844182 4.803956 3.507838 4.133502 4.383323 3.770777 3.725090 0.000000 4.025125 8.307124 3.413092 2.182633 3.539223 2.844302 4.076215 4.232214 4.368237 4.733620 2.664166 1.106225 5.002018 4.417734 5.939396 6.375385 4.263660 7.127485 7.326572 4.459548 4.993708 2.571063 5.127649 3.763104 4.984267 4.372723 4.989071 5.192456 3.712371 2.955982 2.435673 1.778738 0.000000 2.722132 7.497636 3.930953 2.210986 2.837433 3.527445 3.408173 4.772022 4.303077 4.259281 2.796474 1.107739 5.019267 5.249912 5.172740 6.390478 5.521514 6.511250 7.045678 5.941992 6.562444 3.775472 4.259447 2.922423 5.653992 5.098490 4.904213 5.149254 3.807276 2.548966 3.165556 1.806508 1.775776 0.000000 6.199393 7.828541 2.181553 4.342480 4.734506 2.858662 4.313269 2.952126 2.876708 4.780573 5.389836 4.994215 3.984127 1.118305 5.997257 4.716784 2.190590 6.496098 5.948829 2.709895 3.587213 3.052192 4.995141 4.833631 2.200063 3.687166 3.149751 2.783235 5.461901 6.375441 5.495504 4.637871 5.209100 6.036316 0.000000 6.172864 8.485931 2.081915 4.576785 4.850261 3.431835 3.960465 4.135359 2.550998 5.334699 5.928603 4.748495 4.976356 1.106960 6.501723 5.921949 2.162348 7.242680 6.995270 3.442931 4.608033 3.678034 4.640403 4.130943 3.701479 4.994471 2.226870 2.970503 6.264760 6.750216 6.092608 4.031509 5.069009 5.716258 1.782486 0.000000 0.990432 5.811577 4.388306 2.760048 2.017916 4.135411 2.570264 4.930360 4.014364 3.272371 3.416895 2.750361 4.508630 5.857147 3.670630 5.701971 6.635673 5.075539 5.954629 7.177535 7.848716 4.864201 2.894167 2.353363 5.823692 5.474577 4.636091 4.621867 3.977954 3.012077 4.310028 3.089786 3.755595 2.186381 6.458545 6.178881 0.000000 2.370466 2.610361 5.373294 4.156488 2.742928 4.970721 3.425735 4.747915 4.518730 2.173663 4.445320 5.179393 3.449039 6.663998 1.092178 3.903378 7.850077 2.170889 3.439498 8.197144 8.703577 5.973813 2.974631 4.148860 5.497535 5.312831 5.303152 4.328058 4.141526 4.336616 5.547003 5.540373 6.119252 5.054088 6.758947 7.035947 3.217081 0.000000 5.810066 4.640265 4.954563 4.949457 4.729413 4.259053 5.334261 2.732042 4.872128 3.434146 4.998072 6.458924 2.171792 5.311276 3.908519 1.097183 6.294845 3.426440 2.168251 5.975259 6.006248 4.859732 5.520221 6.375102 2.630567 2.850764 5.779917 4.038425 4.158945 5.817549 5.481900 6.794764 6.858887 7.115814 4.607357 6.050422 6.651501 5.000510 0.000000 6.342971 9.621534 2.631661 4.162784 5.187457 3.211226 4.852542 4.407708 3.965316 6.003657 5.195642 3.814014 5.665750 2.171518 7.368914 6.836158 1.107251 8.290325 8.067250 2.127667 3.264696 2.690619 5.865462 4.712963 4.333570 4.822505 4.069544 4.678148 5.818556 5.986688 4.919893 3.288092 3.554037 4.848131 3.081860 2.601539 6.195005 7.849053 6.936572 0.000000 7.619038 10.220367 3.424252 5.479973 6.307064 4.196308 5.799451 4.948983 4.543616 6.833084 6.514490 5.431063 6.233457 2.174241 8.159517 7.162675 1.107969 8.875823 8.440124 2.099408 3.214225 3.779853 6.670537 5.844794 4.462408 5.401196 4.455861 4.967619 6.930650 7.422606 6.270129 4.867833 5.260098 6.495085 2.628342 2.324296 7.583192 8.770626 7.049229 1.778895 0.000000 6.076778 2.748245 6.635821 6.240972 5.464460 6.044345 6.080342 4.726412 6.074823 3.934223 6.207476 7.754242 3.459791 7.260777 3.450180 2.181900 8.448779 2.190671 1.098143 8.321043 8.441115 6.856521 5.835602 7.163453 4.874249 4.953129 6.916944 5.173482 5.282692 6.687927 6.966961 8.127924 8.371986 8.133926 6.670955 7.818029 7.026977 4.350463 2.500188 8.976845 9.218466 0.000000 5.843196 0.989268 7.697550 6.930660 5.772953 7.201043 6.357941 6.218958 6.841045 4.427065 6.908573 8.286144 4.716917 8.606855 3.241216 3.932284 9.895989 1.986783 2.535145 9.976916 10.239141 8.147389 5.803462 7.326196 6.606981 6.565499 7.601491 6.099719 6.108144 7.039185 7.866835 8.670299 9.078760 8.372685 8.239192 9.028278 6.761496 3.580511 4.655127 10.235684 10.718483 2.382096 0.000000 8.261871 10.254809 5.235541 5.786618 7.045097 4.613294 7.474563 4.615700 6.578459 7.109001 5.790863 6.229675 6.090853 4.686763 8.432683 6.693075 3.784459 8.859059 8.087451 2.309143 1.074758 3.708021 8.421726 7.817854 4.353720 4.108819 7.165980 6.672905 5.860263 6.799655 5.081027 6.438191 5.635307 7.226606 4.489506 5.646294 8.530621 9.251231 6.231501 4.297830 4.241111 8.684004 10.575142 0.000000 0.5375575 0.2191037 0.1937206 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= 247 248 248 248 249 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75201 LenC2= 13626 LenP2D= 44212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.36D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 248 248 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.206361078124 -903.334957409062 -0.128596330938 -903.590015447622 -0.255058038560 -903.599479873635 -0.009464426013 -903.611533921024 -0.012054047389 -903.612712907753 -0.001178986729 -903.612763575101 -0.000050667348 -903.612779592254 -0.000016017153 -903.613444344134 -0.000664751879 -903.613446001474 -0.000001657340 -903.613445465857 0.000000535617 -903.613446671618 -0.000001205761 -903.613446761879 -0.000000090261 -903.613446766156 -0.000000004277 -903.613446767485 -0.000000001329 -903.613446767583 -0.000000000097 -903.613446767563 0.000000000020 -903.613446768 17 8.997488698295e+02 -5.670026297200e+03 2.084006594787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.57888931e-01 -6.70995401e-01 1.99927718e-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 44 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019262974 0.014297742 -0.002615456 0.024969819 0.000597416 -0.006056669 0.002444402 -0.017044579 -0.004271165 -0.001590455 -0.006223561 0.001615357 -0.003005882 -0.002591024 -0.000075224 -0.008726077 0.006311348 0.002622605 -0.001806919 -0.003050798 -0.004963249 -0.009491070 -0.001419344 0.007990485 -0.005681594 0.000996591 -0.003247222 -0.010612886 0.001483618 0.000995668 0.006185983 -0.000385017 0.003137497 -0.006057260 -0.006827658 -0.005688115 -0.001252333 -0.001408230 -0.001434318 0.002663143 0.008668034 -0.012112231 0.003941669 -0.000501006 -0.001283852 0.000468578 -0.003742517 0.003220870 -0.010263801 0.001405804 -0.017828082 -0.003060975 0.005104284 -0.004690434 -0.002728209 -0.000476476 0.001295292 -0.001749627 0.002135361 -0.033987227 -0.001633894 -0.000558263 0.022206602 0.006985216 -0.002115851 -0.005758189 0.000496986 -0.000603729 0.002780858 -0.001631673 0.000157815 0.001625082 0.000793298 0.002101762 0.001351856 -0.001029881 -0.000536843 -0.001465853 0.000744863 0.000115572 0.003410069 0.000723633 -0.001226723 0.000972834 0.002617245 -0.002802854 0.002081156 0.001531381 0.004437859 -0.001939446 -0.007501157 0.001555433 0.003385517 -0.000665307 -0.001179281 -0.001117401 -0.002467727 0.003001492 0.005631128 0.002561279 0.009045994 -0.001701072 -0.001599044 -0.000710000 -0.000587377 0.002789840 0.004493236 0.001944908 -0.005119997 0.004507353 -0.003960020 0.000280840 -0.000757314 0.000989164 -0.002839053 -0.002636583 0.003313346 0.004106376 -0.007128347 0.000753379 0.002138990 0.000867310 0.003213683 0.006418769 -0.005645568 0.003619475 0.001127515 -0.001082243 0.000735010 -0.002737977 -0.000630215 0.035890761 0.035890761 0.007103170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -903.625968693900 -903.626014102420 -0.000045408519 -903.626013860320 0.000000242100 -903.626785987113 -0.000772126793 -903.626787798753 -0.000001811640 -903.626786477423 0.000001321330 -903.626788588717 -0.000002111294 -903.626788646732 -0.000000058016 -903.626788652068 -0.000000005336 -903.626788653211 -0.000000001143 -903.626788653239 -0.000000000027 -903.626788653264 -0.000000000025 -903.626788653 12 8.989510066847e+02 -5.642238773340e+03 2.070598134926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783317 -18.753057 -13.987432 -9.957458 -9.955810 -9.930397 -9.926813 -9.921907 -9.918818 -9.915961 -9.908005 -9.904194 -9.902358 -9.902179 -9.901549 -9.899507 -9.894504 -9.892297 -9.887486 -9.876257 -9.869708 -0.959891 -0.924116 -0.844828 -0.777403 -0.742507 -0.720350 -0.704030 -0.687765 -0.672460 -0.657565 -0.629168 -0.610590 -0.607905 -0.580995 -0.554306 -0.542135 -0.529805 -0.522289 -0.486595 -0.477625 -0.462030 -0.448779 -0.433247 -0.427992 -0.420141 -0.411024 -0.407123 -0.401987 -0.387470 -0.383572 -0.370635 -0.368049 -0.363464 -0.361468 -0.347700 -0.344873 -0.341247 -0.332034 -0.328701 -0.322850 -0.319502 -0.313193 -0.310731 -0.302540 -0.291844 -0.287616 -0.279829 -0.273083 -0.266810 -0.255010 -0.237534 -0.234901 -0.220155 -0.207334 -0.184412 -0.161444 -0.032980 -0.018112 0.004689 0.009490 0.039043 0.043316 0.074543 0.086226 0.090892 0.093606 0.097575 0.101256 0.103775 0.108266 0.114010 0.116544 0.121728 0.124406 0.133009 0.142669 0.146469 0.147738 0.157154 0.158428 0.160128 0.170687 0.174291 0.176630 0.179797 0.181918 0.185813 0.188412 0.198099 0.205351 0.207252 0.207750 0.210606 0.219415 0.222508 0.231763 0.237907 0.240898 0.247517 0.255612 0.263706 0.269380 0.273365 0.278463 0.284151 0.293828 0.299996 0.304101 0.310798 0.313873 0.326544 0.333990 0.336638 0.343256 0.349285 0.349465 0.357052 0.359415 0.369128 0.373192 0.380715 0.389923 0.396837 0.402863 0.404609 0.414914 0.419130 0.423873 0.432880 0.435798 0.440537 0.445572 0.455717 0.459917 0.473118 0.481285 0.498220 0.500683 0.503409 0.514602 0.522953 0.536693 0.549485 0.551109 0.561202 0.573185 0.578191 0.588483 0.606536 0.622786 0.627225 0.639629 0.663340 0.668545 0.684670 0.690924 0.718771 0.727176 0.732929 0.757107 0.770662 0.780163 0.802723 0.830519 0.840147 0.846515 0.871666 0.889836 0.893674 0.903265 0.905478 0.930359 0.948564 0.950022 0.957000 0.965713 0.974966 0.984060 1.001395 1.010626 1.040180 1.044265 1.053969 1.071876 1.076465 1.084964 1.098233 1.113346 1.132207 1.147280 1.153319 1.171250 1.174676 1.186211 1.189483 1.194492 1.210818 1.241321 1.253623 1.262870 1.290862 1.307840 1.327067 1.337445 1.359461 1.374999 1.401941 1.411713 1.465291 1.497323 1.590999 1.640373 1.745883 1.832757 22.335917 22.387424 22.516247 22.562997 22.583036 22.597853 22.611947 22.643210 22.663093 22.675768 22.678285 22.695722 22.721392 22.732291 22.747677 22.760329 22.770620 22.817822 31.574055 41.531015 41.590121 29.116994 29.117198 22.048375 15.956774 15.959189 15.958395 15.957048 15.957853 15.957892 15.953365 15.958294 15.952623 15.953939 15.954530 15.955369 15.954472 15.955370 15.955559 15.952783 15.955581 15.955670 2.580746 2.470890 1.666823 1.540419 1.480357 1.514493 1.550703 1.555614 1.602735 1.684890 1.624350 1.536690 1.345632 1.554397 1.454957 1.571466 1.455682 1.498026 1.557396 1.249595 1.430778 1.101214 1.227268 1.275563 1.190972 1.313597 1.344560 1.229312 1.258882 1.319797 1.226372 1.152337 1.123441 1.218738 1.252654 1.236525 1.271828 1.279572 1.467251 1.237261 1.311322 1.625853 1.262565 1.331554 1.704246 1.707011 1.468804 1.522053 1.482475 1.722499 1.178194 1.285277 1.559705 1.797193 1.644604 1.731096 1.407907 1.617577 1.346423 1.295733 1.472941 1.409425 1.248425 1.223852 1.460255 1.611481 1.267669 1.435985 1.245605 1.147666 1.461822 1.277404 1.414190 1.305738 1.351947 1.271813 1.175694 1.262706 1.354077 1.577694 1.330048 1.304577 1.282661 1.207912 1.343760 1.386606 1.167774 1.525131 1.396640 1.434279 1.350545 1.430529 1.712816 1.325714 1.387621 1.409638 1.278620 1.438495 1.614320 1.590335 1.498871 1.676200 1.700691 1.706840 1.494412 1.607071 1.475401 1.507890 1.730369 1.536678 1.520111 1.594230 2.040452 1.722103 1.625362 1.920004 1.543230 1.909087 1.764919 1.890233 1.856805 2.050297 1.733074 1.935809 2.569722 2.270527 1.978777 2.045746 1.926920 2.020679 2.023276 2.057105 1.737936 1.988082 2.009084 2.192265 2.187726 1.824401 1.884231 1.887641 2.189086 2.084118 2.076456 2.103004 1.999836 1.923135 1.884978 2.336717 2.112348 2.244054 2.956768 2.033902 2.708555 2.149167 2.147732 2.167528 2.475627 2.421283 2.432710 2.127239 2.274599 2.407217 2.292075 2.647360 3.262311 2.861555 2.844854 2.588259 2.947702 3.009494 3.010418 2.792048 2.870626 2.704065 3.101101 3.003064 3.058682 2.887897 2.976137 2.856778 2.771381 2.902808 2.850086 2.641634 2.732491 2.740151 2.782679 2.841401 2.810785 2.853957 2.747367 2.733562 2.835161 2.620351 2.654137 2.738233 2.821848 2.875157 2.871250 3.032147 3.076402 3.022134 3.133693 3.051677 2.746301 2.976309 3.249124 3.138398 3.005296 3.111499 3.189708 4.193413 5.008159 5.173961 57.409155 57.372960 57.409677 57.399796 57.405522 57.410289 57.404316 57.390301 57.395646 57.398465 57.400557 57.380126 57.403369 57.401008 57.406093 57.418940 57.410777 57.390549 80.071668 105.845335 105.843099 8.989510066847D+02 PT5852.100S 2017-10-24T01:04:21.000+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 43 44 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.468624 -0.429974 -0.105430 0.262207 0.110779 -0.161269 -0.522116 -0.625630 -0.411531 0.290297 -0.783794 -0.804043 0.309227 -0.353796 -0.553292 -0.379685 -0.533600 0.319149 -0.452529 0.251317 -0.545076 0.243667 0.233336 0.218082 0.216302 0.239686 0.211232 0.217123 0.251955 0.225290 0.212713 0.263041 0.228209 0.185630 0.206963 0.212689 0.323609 0.309173 0.239611 0.253525 0.230420 0.224989 0.350618 0.289552 0.00000 -9.93040 -9.92681 -9.92191 -9.91882 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22.73229 22.74768 22.76033 22.77062 22.81782 31.57405 41.53101 41.59012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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0.00365 0.00060 0.00024 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|43 H 1S|2S|44 H 1S|2S 1.13235 0.85938 0.94300 0.93629 1.15522 1.06523 1.21547 0.41583 0.32191 0.42161 1.13231 0.85943 0.94881 0.90014 1.00000 1.20842 1.24346 0.25600 0.42149 0.46749 1.15936 0.83088 0.82327 0.77194 0.98331 1.06952 0.96831 0.12792 0.24890 0.11390 1.17437 0.81386 0.71949 0.52416 0.85592 0.85195 0.86113 -0.03106 -0.02791 -0.05168 1.17448 0.81369 0.73136 0.60738 0.85166 0.76767 0.88220 0.08972 0.01797 -0.01032 1.17437 0.81392 0.72025 0.65485 0.90863 0.85640 0.81827 0.15634 0.01715 0.04007 1.17428 0.81403 0.72147 0.66156 0.91250 0.88029 0.87229 0.17466 0.13833 0.17223 1.17422 0.81407 0.71582 0.69376 0.86412 0.91317 0.90717 0.11630 0.21347 0.21052 1.17432 0.81418 0.72936 0.64197 0.85846 0.90010 0.87474 0.12999 0.14755 0.13447 1.17436 0.81368 0.74950 0.45566 0.91175 0.84785 0.83425 -0.08373 -0.00105 0.00957 1.17423 0.81422 0.72087 0.72885 0.91971 0.91685 0.87664 0.21704 0.22934 0.17678 1.17424 0.81419 0.72104 0.72795 0.89460 0.89666 0.91874 0.21392 0.19685 0.24377 1.17434 0.81383 0.74717 0.42197 0.89595 0.86064 0.84062 -0.05720 -0.02552 0.01828 1.17434 0.81418 0.73357 0.62736 0.83136 0.85472 0.93761 0.04502 0.14027 0.18542 1.17429 0.81398 0.74550 0.57778 0.91332 0.87267 0.85798 0.14118 0.19956 0.25122 1.17437 0.81401 0.74910 0.55729 0.91083 0.86561 0.84276 0.05095 0.19584 0.22367 1.17424 0.81420 0.72657 0.66079 0.90130 0.94543 0.84552 0.13941 0.20699 0.10069 1.17446 0.81398 0.77302 0.32909 0.76232 0.89999 0.86574 -0.00700 0.01885 0.07147 1.17432 0.81412 0.74162 0.55615 0.91985 0.86586 0.85062 0.14796 0.17265 0.17849 1.17460 0.81396 0.76249 0.28442 0.78958 0.78414 0.94708 0.16276 0.16767 -0.12196 1.17450 0.81413 0.73520 0.57329 0.79320 0.79708 0.97125 0.25638 0.25713 0.16124 0.51877 0.23742 0.51113 0.25741 0.51454 0.27665 0.51219 0.26337 0.51088 0.24900 0.51641 0.27386 0.51277 0.26946 0.51323 0.24117 0.50882 0.25728 0.51104 0.28611 0.50981 0.23859 0.51036 0.26952 0.51182 0.29285 0.51187 0.29349 0.51626 0.27554 0.48946 0.18098 0.50750 0.18734 0.51685 0.24852 0.50377 0.24949 0.50633 0.26390 0.51381 0.26981 0.48641 0.16338 0.49923 0.22362 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 44 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.466304 -0.437555 -0.097314 0.309763 0.074182 -0.160250 -0.521646 -0.622613 -0.405133 0.288157 -0.774525 -0.801958 0.309910 -0.343867 -0.547487 -0.384430 -0.515141 0.298071 -0.421651 0.235247 -0.533409 0.243811 0.231462 0.208809 0.224441 0.240121 0.209727 0.217766 0.245594 0.233892 0.202851 0.251605 0.220121 0.195324 0.194644 0.208196 0.329563 0.305161 0.234626 0.246742 0.229766 0.216373 0.350206 0.277152 0.00000 -7.12798741e-01 -8.32530218e-01 -1.80349403e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8118 -2.1161 -0.0458 2.7861 -126.2350 -121.5341 -118.0288 -9.9528 8.6290 -4.2978 -4.3024 0.3985 3.9038 -9.9528 8.6290 -4.2978 51.6328 4.6627 -44.2241 11.3827 -66.8241 4.0986 -12.9246 -1.2676 -27.4735 -21.6548 -4983.1312 -1542.0218 -1202.3894 -355.3224 465.3349 -75.0877 138.4397 37.1242 138.7463 -1066.7441 -1055.9767 -454.9783 31.7947 95.3795 -4.8654 0 -903.6267887 7.196E-9 4.873E-5 -3.1987007,0.2962912,2.9024096,-7.3996746,6.4154687,-3.1953292 C01 [X(C18H23N1O2)] -0.7127987 -0.8325302 -0.0180349 @ -0.000003513 -0.000021724 0.000030510 0.000066489 0.000030171 -0.000041322 -0.000024260 0.000003737 -0.000069638 0.000011139 -0.000054944 0.000018204 0.000058251 -0.000041283 0.000068069 0.000096583 0.000114064 0.000053082 0.000076485 -0.000015018 -0.000129988 -0.000038531 -0.000003152 0.000005343 -0.000053440 -0.000001791 0.000048983 -0.000075661 0.000028913 -0.000004820 0.000041409 -0.000043837 0.000051413 -0.000140133 -0.000022637 -0.000051233 0.000040685 0.000040703 0.000037370 0.000051518 -0.000058445 0.000046550 0.000022818 -0.000025514 0.000040505 0.000036436 0.000007587 -0.000017220 -0.000194508 0.000026584 -0.000061772 -0.000127573 0.000055541 -0.000017905 0.000020552 -0.000007985 -0.000013977 0.000051029 -0.000029011 0.000193105 0.000055945 -0.000032218 -0.000049529 -0.000006907 0.000019098 0.000012735 -0.000001447 0.000036908 0.000025230 0.000026154 -0.000047009 0.000017658 0.000013655 0.000021235 -0.000010717 0.000045561 -0.000019706 0.000010802 0.000014329 0.000000669 -0.000009472 -0.000006841 0.000023445 -0.000058415 -0.000034479 -0.000033206 -0.000011302 -0.000034901 -0.000032387 0.000002022 0.000004681 -0.000011455 0.000000432 -0.000002765 0.000044107 0.000087390 0.000014062 0.000018651 0.000005936 -0.000022467 0.000017864 0.000055618 -0.000017336 0.000024367 -0.000035196 -0.000007635 -0.000028612 -0.000068697 -0.000011445 0.000054406 -0.000007835 -0.000009005 0.000026384 0.000001421 0.000010743 0.000009337 -0.000027462 0.000037194 -0.000030515 -0.000029250 0.000017917 0.000001920 0.000019873 -0.000011491 0.000018223 -0.000021112 0.000041196 -0.000019194 0.000019624 -0.000030496 -0.000044270 -0.000115015 262.19809999999984 AuxInfo=1/0/N:21,11,12,20,17,16,19,7,14,9,8,15,13,18,10,6,4,5,3,2,1/E:(2,3)/CRV:1.2,4.2,6.3,7.3,12.3,13.3,14.3,15.3/rA:44OONCCCCCCC3CCC3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s6;s3s7;s5;s4;s4;s8s10;s3;s10;s13;s14;s2s15;s16s18;s17;s20;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s1;s15;s16;s17;s17;s19;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000189903 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,11,12,20,17,16,19,7,14,9,8,15,13,18,10,6,4,5,3,2,1/E:(2,3)/CRV:1.2,4.2,6.3,7.3,12.3,13.3,14.3,15.3/rA:44OONCCCCCCC3CCC3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s6;s3s7;s5;s4;s4;s8s10;s3;s10;s13;s14;s2s15;s16s18;s17;s20;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s1;s15;s16;s17;s17;s19;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17178.inp" -scrdir="/scratch/" chk=000189903-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 000189903 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001110 0.000187 0.099042 0.026066 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.911869e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.0628276160 256 596 256 77 77 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 44 44 44 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 0 262.19809999999984 AuxInfo=1/0/N:21,11,12,20,17,16,19,7,14,9,8,15,13,18,10,6,4,5,3,2,1/E:(2,3)/CRV:1.2,4.2,6.3,7.3,12.3,13.3,14.3,15.3/rA:44OONCCCCCCC3CCC3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s6;s3s7;s5;s4;s4;s8s10;s3;s10;s13;s14;s2s15;s16s18;s17;s20;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s1;s15;s16;s17;s17;s19;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911598 0.000000 4.286943 7.064014 0.000000 2.524066 6.183280 2.504658 0.000000 1.479909 4.945289 2.923264 1.570650 0.000000 3.843394 6.590736 1.496990 1.567039 2.500917 0.000000 2.471503 5.542155 2.489657 2.562030 1.558296 2.927115 0.000000 4.348178 5.772561 2.567852 2.573196 2.997669 1.559013 3.618696 0.000000 3.853667 6.175583 1.485467 2.999179 2.572403 2.490728 1.541676 3.086130 0.000000 2.415723 3.706902 3.555634 2.557276 1.532811 2.946140 2.512691 2.577588 3.064846 0.000000 3.010763 6.224556 3.879383 1.550524 2.569237 2.568276 3.940789 3.000201 4.440647 3.029008 0.000000 3.054803 7.470852 2.948316 1.550766 2.589989 2.550138 3.052451 3.934935 3.583532 3.941292 2.501674 0.000000 3.719118 4.247725 3.372895 2.922028 2.561733 2.599867 3.328375 1.526081 3.216245 1.424712 3.253561 4.436746 0.000000 5.755009 8.081878 1.477365 3.855676 4.360108 2.521858 3.815820 3.197766 2.462465 4.764197 5.068329 4.204089 4.248380 0.000000 2.738311 2.403161 4.855788 3.818805 2.544988 4.356262 3.323149 3.868844 4.095590 1.411447 4.084802 5.079048 2.460079 6.040964 0.000000 4.826733 3.746032 4.600441 4.315306 3.848707 3.908438 4.523194 2.545137 4.320707 2.439928 4.424154 5.843874 1.415169 5.236001 2.811348 0.000000 6.635321 9.367344 2.542872 4.410434 5.329041 3.133774 4.991233 3.992109 3.847190 5.880321 5.407812 4.433508 5.313483 1.557973 7.242429 6.332978 0.000000 4.131528 1.410129 5.769661 4.963504 3.843859 5.235347 4.525553 4.363737 5.009457 2.445116 5.062950 6.341609 2.838911 6.761926 1.409575 2.433567 8.007102 0.000000 5.012162 2.478962 5.673153 5.176529 4.366621 5.066154 5.030503 3.855472 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3.086062 2.760565 3.949285 1.786160 0.000000 3.325396 5.519480 4.257453 2.224747 2.813054 2.868971 4.266340 2.686303 4.675877 2.668745 1.102430 3.493703 2.666266 5.360667 3.602836 3.607042 5.839233 4.342256 4.357880 5.523815 5.592486 3.211165 4.915004 4.814659 3.772115 2.372809 5.757590 4.747264 0.000000 2.700275 6.287262 4.682275 2.185985 2.841209 3.525555 4.264788 4.020034 5.073876 3.450827 1.104284 2.715408 4.013576 5.973865 4.230015 5.127527 6.323067 5.298470 5.696045 6.221664 6.438572 3.783993 4.956699 4.431918 5.113155 3.910257 6.032201 5.471521 1.775242 0.000000 4.039737 7.235570 4.169667 2.193999 3.532752 2.807408 4.748732 3.338581 5.033021 4.015018 1.106584 2.742879 3.976241 5.153571 5.139012 5.094222 5.172939 6.037693 6.031762 4.770402 4.806631 2.573277 5.650044 4.961552 4.305571 2.934754 5.989029 5.415912 1.792041 1.792438 0.000000 3.521324 7.849434 2.544059 2.215176 2.915439 2.748288 2.776614 4.243379 3.117018 4.317100 3.483597 1.101769 4.791891 3.702690 5.454785 6.201119 3.987072 6.722871 7.051567 4.720727 5.588555 2.982286 3.809546 2.202077 4.844182 4.803955 3.507839 4.133501 4.383322 3.770777 3.725089 0.000000 4.025125 8.307124 3.413092 2.182632 3.539222 2.844301 4.076215 4.232213 4.368236 4.733619 2.664165 1.106224 5.002017 4.417733 5.939395 6.375384 4.263659 7.127485 7.326572 4.459548 4.993708 2.571062 5.127648 3.763104 4.984266 4.372723 4.989071 5.192455 3.712370 2.955982 2.435672 1.778737 0.000000 2.722133 7.497637 3.930953 2.210986 2.837433 3.527444 3.408173 4.772022 4.303077 4.259281 2.796475 1.107739 5.019267 5.249912 5.172739 6.390478 5.521513 6.511250 7.045678 5.941992 6.562443 3.775471 4.259447 2.922423 5.653992 5.098490 4.904213 5.149253 3.807276 2.548966 3.165556 1.806508 1.775775 0.000000 6.199393 7.828542 2.181553 4.342479 4.734506 2.858662 4.313269 2.952127 2.876708 4.780574 5.389836 4.994215 3.984127 1.118304 5.997257 4.716784 2.190590 6.496099 5.948830 2.709895 3.587213 3.052192 4.995141 4.833632 2.200063 3.687166 3.149752 2.783235 5.461901 6.375441 5.495504 4.637870 5.209099 6.036316 0.000000 6.172864 8.485931 2.081915 4.576784 4.850260 3.431835 3.960465 4.135358 2.550998 5.334698 5.928602 4.748495 4.976356 1.106960 6.501722 5.921948 2.162348 7.242680 6.995270 3.442932 4.608034 3.678034 4.640402 4.130943 3.701479 4.994471 2.226869 2.970503 6.264759 6.750216 6.092607 4.031508 5.069008 5.716258 1.782486 0.000000 0.990432 5.811578 4.388306 2.760049 2.017917 4.135412 2.570264 4.930360 4.014364 3.272372 3.416895 2.750361 4.508630 5.857148 3.670629 5.701972 6.635672 5.075539 5.954630 7.177536 7.848716 4.864201 2.894167 2.353363 5.823692 5.474577 4.636091 4.621867 3.977954 3.012077 4.310029 3.089786 3.755595 2.186381 6.458546 6.178881 0.000000 2.370466 2.610361 5.373294 4.156489 2.742928 4.970722 3.425736 4.747915 4.518731 2.173664 4.445321 5.179394 3.449039 6.663999 1.092178 3.903378 7.850077 2.170888 3.439499 8.197145 8.703577 5.973813 2.974631 4.148860 5.497535 5.312831 5.303152 4.328058 4.141526 4.336617 5.547004 5.540374 6.119252 5.054089 6.758947 7.035947 3.217082 0.000000 5.810066 4.640266 4.954563 4.949457 4.729413 4.259053 5.334261 2.732042 4.872129 3.434146 4.998072 6.458925 2.171793 5.311276 3.908519 1.097183 6.294845 3.426441 2.168250 5.975259 6.006248 4.859732 5.520221 6.375103 2.630567 2.850764 5.779918 4.038425 4.158946 5.817549 5.481901 6.794764 6.858886 7.115815 4.607358 6.050422 6.651502 5.000510 0.000000 6.342971 9.621534 2.631662 4.162783 5.187457 3.211226 4.852543 4.407708 3.965316 6.003657 5.195642 3.814014 5.665750 2.171518 7.368913 6.836157 1.107250 8.290325 8.067250 2.127667 3.264696 2.690619 5.865462 4.712963 4.333570 4.822505 4.069545 4.678148 5.818556 5.986688 4.919892 3.288092 3.554037 4.848130 3.081860 2.601540 6.195005 7.849054 6.936573 0.000000 7.619037 10.220367 3.424252 5.479973 6.307064 4.196308 5.799451 4.948983 4.543616 6.833083 6.514489 5.431063 6.233457 2.174241 8.159516 7.162674 1.107970 8.875824 8.440123 2.099408 3.214225 3.779853 6.670536 5.844794 4.462408 5.401195 4.455861 4.967619 6.930649 7.422606 6.270128 4.867832 5.260098 6.495085 2.628342 2.324296 7.583192 8.770626 7.049229 1.778894 0.000000 6.076777 2.748246 6.635820 6.240972 5.464460 6.044344 6.080342 4.726412 6.074823 3.934223 6.207476 7.754243 3.459791 7.260777 3.450180 2.181900 8.448778 2.190671 1.098142 8.321043 8.441114 6.856521 5.835602 7.163452 4.874249 4.953130 6.916944 5.173482 5.282692 6.687927 6.966961 8.127923 8.371985 8.133926 6.670955 7.818028 7.026977 4.350462 2.500187 8.976845 9.218466 0.000000 5.843196 0.989268 7.697550 6.930661 5.772953 7.201044 6.357941 6.218958 6.841046 4.427066 6.908573 8.286144 4.716918 8.606855 3.241217 3.932285 9.895989 1.986783 2.535146 9.976917 10.239141 8.147390 5.803462 7.326195 6.606982 6.565500 7.601491 6.099720 6.108144 7.039186 7.866835 8.670299 9.078760 8.372686 8.239192 9.028278 6.761497 3.580511 4.655127 10.235685 10.718483 2.382097 0.000000 8.261871 10.254809 5.235542 5.786618 7.045096 4.613294 7.474563 4.615700 6.578459 7.109001 5.790863 6.229675 6.090853 4.686763 8.432682 6.693074 3.784459 8.859059 8.087451 2.309143 1.074758 3.708022 8.421726 7.817854 4.353720 4.108819 7.165980 6.672905 5.860263 6.799655 5.081026 6.438190 5.635307 7.226605 4.489506 5.646295 8.530621 9.251231 6.231502 4.297830 4.241112 8.684004 10.575142 0.000000 C18H23NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,11,12,20,17,16,19,7,14,9,8,15,13,18,10,6,4,5,3,2,1/E:(2,3)/CRV:1.2,4.2,6.3,7.3,12.3,13.3,14.3,15.3/rA:44OONCCCCCCC3CCC3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s6;s3s7;s5;s4;s4;s8s10;s3;s10;s13;s14;s2s15;s16s18;s17;s20;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s1;s15;s16;s17;s17;s19;s2;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5375574 0.2191037 0.1937206 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75201 LenC2= 13626 LenP2D= 44212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.36D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 248 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.240195279306 -903.357325745205 -0.117130465898 -903.603343797282 -0.246018052077 -903.614689393660 -0.011345596377 -903.625180151758 -0.010490758098 -903.626531015854 -0.001350864096 -903.626602975578 -0.000071959724 -903.626624813383 -0.000021837805 -903.626765689429 -0.000140876045 -903.626766007214 -0.000000317786 -903.626766324733 -0.000000317519 -903.626766696762 -0.000000372029 -903.626766799687 -0.000000102925 -903.626766804413 -0.000000004726 -903.626766804770 -0.000000000357 -903.626766804800 -0.000000000030 -903.626766804797 0.000000000003 -903.626766805 17 8.989512301496e+02 -5.642238863677e+03 2.070598039107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589887. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.31D+02 1.00D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 9.42D+01 2.79D+00. 132 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.24D-01 6.51D-02. 132 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.54D-04 1.04D-03. 74 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.08D-08 2.12D-05. 6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.36D-12 3.10D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.19D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 611 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.592 -4.576 195.725 -8.926 -13.296 160.096 388.696 6.028 370.515 -22.914 -44.649 284.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5355S 2017-10-24T01:26:51.000+02:00 -18.78332 -18.75307 -13.98743 -9.95745 -9.95582 -9.93040 -9.92682 -9.92189 -9.91881 -9.91596 -9.90800 -9.90420 -9.90236 -9.90218 -9.90154 -9.89951 -9.89449 -9.89228 -9.88749 -9.87627 -9.86970 -0.95989 -0.92412 -0.84482 -0.77740 -0.74251 -0.72035 -0.70403 -0.68776 -0.67246 -0.65756 -0.62916 -0.61059 -0.60791 -0.58099 -0.55431 -0.54214 -0.52980 -0.52229 -0.48659 -0.47762 -0.46203 -0.44878 -0.43324 -0.42799 -0.42014 -0.41102 -0.40712 -0.40198 -0.38747 -0.38357 -0.37064 -0.36804 -0.36347 -0.36147 -0.34770 -0.34487 -0.34125 -0.33203 -0.32871 -0.32285 -0.31950 -0.31319 -0.31073 -0.30254 -0.29185 -0.28762 -0.27983 -0.27309 -0.26681 -0.25501 -0.23753 -0.23490 -0.22016 -0.20734 -0.18441 -0.16146 -0.03298 -0.01811 0.00469 0.00949 0.03904 0.04331 0.07455 0.08623 0.09090 0.09361 0.09757 0.10125 0.10378 0.10827 0.11401 0.11655 0.12172 0.12441 0.13301 0.14266 0.14647 0.14773 0.15715 0.15843 0.16012 0.17069 0.17430 0.17662 0.17980 0.18192 0.18581 0.18841 0.19810 0.20535 0.20724 0.20776 0.21061 0.21942 0.22251 0.23177 0.23791 0.24090 0.24753 0.25562 0.26371 0.26937 0.27336 0.27844 0.28415 0.29383 0.29999 0.30410 0.31082 0.31386 0.32655 0.33400 0.33665 0.34327 0.34928 0.34947 0.35707 0.35942 0.36913 0.37317 0.38071 0.38992 0.39682 0.40284 0.40462 0.41492 0.41911 0.42387 0.43289 0.43578 0.44054 0.44557 0.45572 0.45991 0.47311 0.48126 0.49824 0.50067 0.50341 0.51461 0.52295 0.53667 0.54954 0.55113 0.56121 0.57321 0.57823 0.58848 0.60655 0.62283 0.62724 0.63967 0.66334 0.66855 0.68471 0.69089 0.71877 0.72717 0.73295 0.75710 0.77069 0.78013 0.80273 0.83057 0.84016 0.84651 0.87167 0.88984 0.89367 0.90327 0.90548 0.93039 0.94858 0.95004 0.95700 0.96573 0.97493 0.98408 1.00139 1.01061 1.04017 1.04426 1.05398 1.07190 1.07647 1.08498 1.09824 1.11335 1.13221 1.14730 1.15333 1.17125 1.17468 1.18620 1.18949 1.19449 1.21083 1.24131 1.25360 1.26288 1.29091 1.30784 1.32703 1.33743 1.35946 1.37498 1.40194 1.41170 1.46531 1.49731 1.59100 1.64036 1.74587 1.83273 22.33592 22.38743 22.51625 22.56300 22.58304 22.59786 22.61195 22.64321 22.66310 22.67576 22.67829 22.69573 22.72139 22.73229 22.74768 22.76033 22.77062 22.81782 31.57406 41.53101 41.59011 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 44 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.466219 -0.437581 -0.097370 0.309832 0.073326 -0.159552 -0.520982 -0.622713 -0.405485 0.288149 -0.774561 -0.802073 0.310167 -0.343743 -0.547583 -0.384504 -0.515194 0.298244 -0.421790 0.235276 -0.533422 0.243671 0.231412 0.208715 0.224444 0.240111 0.209713 0.217841 0.245607 0.233865 0.202862 0.251604 0.220114 0.195325 0.194649 0.208153 0.329581 0.305223 0.234640 0.246753 0.229779 0.216374 0.350204 0.277136 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.136637 -0.087377 -0.097370 0.309832 0.073326 0.084119 -0.080854 -0.158158 0.022069 0.288149 -0.092227 -0.135030 0.310167 0.059060 -0.242360 -0.149864 -0.038662 0.298244 -0.205416 0.235276 -0.256286 0.00000 -7.29526931e-01 -6.30087137e-01 -5.21547698e-01 2.37591733e+02 -4.57574078e+00 1.95725027e+02 -8.92557638e+00 -1.32964967e+01 1.60096466e+02 -6.0235 -0.0009 -0.0008 -0.0007 8.2342 13.5950 24.7947 46.8362 65.4045 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4548 46.7506 65.3977 98.4127 104.7783 139.3253 159.4329 176.1485 194.1923 204.9734 217.8428 234.7749 251.1287 274.2144 286.8634 296.5050 314.0440 323.9112 330.0873 337.6230 339.2301 346.6511 366.2088 381.7311 412.8240 427.6793 441.6358 473.8753 477.6662 486.4484 511.6792 544.0281 547.0272 585.5324 629.0303 630.4607 644.3384 669.4213 685.1634 700.0781 729.7237 757.1421 788.1034 797.3748 829.7513 857.4082 861.9614 906.3358 910.9431 927.4481 934.4038 943.2836 951.0676 958.1799 979.5694 1005.6365 1020.3134 1024.6757 1033.7654 1044.0765 1061.0789 1088.3602 1104.2357 1120.3249 1131.5066 1146.9195 1160.8162 1171.7269 1185.3542 1194.1434 1204.9210 1209.4228 1216.7721 1230.6529 1239.0839 1249.6054 1261.0348 1283.5235 1297.9053 1309.1442 1314.9472 1336.7678 1339.0184 1357.2311 1371.6889 1372.8683 1388.3772 1390.5041 1396.3832 1443.3905 1445.0716 1450.9599 1457.4818 1460.8233 1470.2364 1475.8245 1488.7205 1490.9921 1498.2067 1500.9863 1589.1989 1630.0110 2133.3800 2869.2119 2889.2006 2967.8343 2970.0882 2980.3208 2983.5337 2987.4525 3006.3570 3011.1320 3015.4890 3027.8628 3036.6106 3051.2796 3055.9758 3076.0290 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