Gaussian 09 GINC-KIMIK2032 CBGUSER 000257690 EM64L-G09RevD.01 22-Feb-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:18,16,17,14,15,9,10,11,4,5,8,6,7,12,13,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)/CRV:8.3,11.3,14.3,15.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s8;s1s2s6;s1s3s7;s11;s11;s14;s15;s16s17;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4741.inp" -scrdir="/scratch/" chk=000257690.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 000257690 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 12 13 12 13 6 8 9 19 7 8 10 20 7 12 21 13 22 11 10 23 24 25 26 14 15 16 27 28 17 29 30 18 31 32 18 33 34 35 36 1.4192 1.4192 1.193 1.193 1.5637 1.525 1.5557 1.0973 1.5637 1.525 1.5557 1.0973 1.5622 1.5169 1.1072 1.5169 1.1072 1.3325 1.5549 1.0986 1.1016 1.1016 1.0986 1.5064 1.5064 1.5375 1.1097 1.1074 1.5375 1.1074 1.1097 1.5344 1.1056 1.1089 1.5344 1.1089 1.1056 1.1064 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 12 5 5 5 6 6 13 4 4 5 4 4 4 10 10 23 5 5 5 9 9 25 8 8 14 1 1 2 1 1 3 11 11 11 16 16 27 11 11 11 17 17 29 14 14 14 18 18 31 15 15 15 18 18 33 16 16 16 17 17 35 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 13 8 9 19 9 19 19 8 10 20 10 20 20 7 12 21 12 21 21 6 13 22 13 22 22 5 11 11 10 23 24 23 24 24 9 25 26 25 26 26 14 15 15 2 6 6 3 7 7 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 18 33 34 33 34 34 17 35 36 35 36 36 111.6206 100.6316 107.316 113.7634 101.0488 117.6063 114.7469 100.6304 107.317 113.7631 101.0494 117.6061 114.7472 103.3136 112.1782 112.0473 105.0102 113.5553 110.3865 103.3136 112.1764 112.0473 105.0103 113.5551 110.3883 96.8866 131.5518 131.5517 103.5206 112.4958 110.4897 112.3052 111.2752 106.8361 103.5207 110.4892 112.4964 111.2747 112.3055 106.8361 122.6777 122.6775 114.6429 118.3549 109.1438 132.4978 118.3545 109.1436 132.4981 110.632 109.0331 111.7442 109.9459 109.5699 105.7982 110.6319 111.7441 109.0334 109.5699 109.9456 105.7984 111.3914 109.8078 109.4592 110.2132 109.7434 106.0839 111.3918 109.4593 109.8077 109.7433 110.2131 106.0837 110.9368 109.9787 109.8607 109.9785 109.8606 106.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 8 8 8 9 9 9 19 19 19 6 6 9 9 19 19 6 6 6 8 8 8 19 19 19 8 8 8 10 10 10 20 20 20 7 7 10 10 20 20 7 7 7 8 8 8 20 20 20 4 4 4 12 12 12 21 21 21 4 4 7 7 21 21 5 5 6 6 22 22 4 4 5 5 4 4 4 23 23 23 24 24 24 8 8 8 15 15 15 8 8 8 14 14 14 11 11 11 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 15 15 15 33 33 33 34 34 34 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 6 3 7 7 12 21 7 12 21 7 12 21 5 11 5 11 5 11 10 23 24 10 23 24 10 23 24 6 13 22 6 13 22 6 13 22 4 11 4 11 4 11 9 25 26 9 25 26 9 25 26 5 13 22 5 13 22 5 13 22 1 2 1 2 1 2 1 3 1 3 1 3 14 15 14 15 5 25 26 5 25 26 5 25 26 16 27 28 16 27 28 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 18 33 34 18 33 34 18 33 34 17 35 36 17 35 36 17 35 36 16 35 36 16 35 36 16 35 36 177.8713 -2.7264 -177.8884 2.7303 34.2241 -78.3498 156.8334 -71.0107 176.4154 51.5986 160.9376 48.3637 -76.4531 -55.6005 123.3275 54.5944 -126.4777 -179.7141 -0.7861 71.1507 -50.3218 -169.6237 -33.7877 -155.2602 85.4378 -161.3696 77.158 -42.144 -34.2302 78.343 -156.8392 71.005 -176.4218 -51.604 -160.9424 -48.3692 76.4486 55.6027 -123.3253 -54.5931 126.479 179.7148 0.7868 -71.1532 169.6221 50.32 33.7844 -85.4404 155.2576 161.3665 42.1417 -77.1603 0.0037 -117.7091 121.6024 117.7185 0.0057 -120.6829 -121.5951 120.6921 0.0036 113.0987 -67.6147 1.5821 -179.1314 -121.1729 58.1136 -113.1076 67.6309 -1.5917 179.1467 121.1641 -58.0975 -179.0281 0.4451 -0.4503 179.0228 0.002 118.6852 -121.5994 121.6025 -119.7143 0.0011 -118.6819 0.0012 119.7167 125.8075 -113.163 3.4298 -53.7046 67.3248 -176.0824 -125.8079 -3.4303 113.1628 53.7042 176.0818 -67.325 53.6944 176.0724 -67.8516 -66.7922 55.5858 171.6617 177.3341 -60.2879 55.7881 -53.6937 67.8525 -176.0718 -177.3332 -55.787 60.2887 66.793 -171.6608 -55.5851 -55.6315 66.2618 -177.2966 -177.7756 -55.8823 60.5592 65.7492 -172.3576 -55.916 55.6313 -66.2621 177.2965 -65.7496 172.3569 55.9156 177.7755 55.8821 -60.5593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9800 LenP2D= 32793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.77D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00322 0.00377 0.00516 0.00548 0.00642 0.00950 0.01316 0.01911 0.02157 0.02225 0.02700 0.02892 0.02977 0.03185 0.03305 0.03442 0.03944 0.04180 0.04242 0.04337 0.04410 0.04814 0.04844 0.04957 0.04975 0.04993 0.05088 0.05105 0.05189 0.05484 0.05511 0.05569 0.05987 0.06114 0.06724 0.06779 0.06855 0.06942 0.07628 0.08033 0.08054 0.08093 0.08180 0.08731 0.09021 0.09053 0.09409 0.09417 0.10774 0.11047 0.11982 0.12059 0.12299 0.16025 0.16052 0.16494 0.20338 0.22085 0.22390 0.23421 0.23862 0.24927 0.24945 0.24994 0.25133 0.25813 0.26173 0.26615 0.27156 0.27456 0.28043 0.28131 0.28347 0.29151 0.29467 0.31106 0.31535 0.32093 0.32628 0.32660 0.32714 0.32824 0.32876 0.32892 0.32907 0.32973 0.32999 0.33073 0.33075 0.33276 0.33502 0.33606 0.33839 0.33981 0.33987 0.34599 0.39210 0.41528 0.59815 0.94861 1.08411 RFO step: Lambda=-4.43952084D-08. 1 2 3 0.00470861 0.00000922 0.00000000 0.00000533 0.00000139 0.00000139 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 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 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 2.73559 2.73553 2.33125 2.33124 2.97645 2.89851 2.95245 2.07611 2.97594 2.89889 2.95196 2.07615 2.95306 2.88136 2.08450 2.88162 2.08458 2.56754 2.98017 2.08841 2.08543 2.08545 2.08847 2.87885 2.87906 2.94179 2.09961 2.08642 2.94193 2.08642 2.09954 2.92299 2.09184 2.09406 2.92298 2.09405 2.09181 2.09832 2.09157 1.92010 1.75553 1.85968 1.97382 1.77371 2.06573 2.00502 1.75444 1.86017 1.97354 1.77438 2.06561 2.00534 1.80546 1.95360 1.94702 1.83946 2.00754 1.90746 1.80588 1.95309 1.94767 1.83918 2.00727 1.90738 1.69106 2.29537 2.29610 1.80279 1.95635 1.91887 1.96724 1.93831 1.88043 1.80300 1.91903 1.95635 1.93830 1.96735 1.87999 2.15155 2.15120 1.97862 2.10955 1.91294 2.26049 2.10962 1.91304 2.26032 1.93151 1.90152 1.94899 1.88864 1.92135 1.86971 1.93073 1.94900 1.90242 1.92112 1.88861 1.86988 1.94146 1.91144 1.90312 1.92597 1.91178 1.86850 1.94107 1.90336 1.91141 1.91169 1.92609 1.86867 1.94360 1.90613 1.92103 1.90555 1.92114 1.86458 3.13159 0.00977 -3.12982 -0.00767 0.59448 -1.37748 2.76215 -1.24910 3.06213 0.91857 2.81498 0.84303 -1.30053 -0.96718 2.13814 0.94451 -2.23336 -3.12545 -0.02013 1.24413 -0.87831 -2.96936 -0.58636 -2.70881 1.48333 -2.83864 1.32210 -0.76895 -0.59866 1.37298 -2.76664 1.24538 -3.06617 -0.92260 -2.81812 -0.84648 1.29709 0.96859 -2.13670 -0.94349 2.23440 3.12558 0.02029 -1.24642 2.96689 0.87629 0.58327 -1.48660 2.70598 2.83611 0.76623 -1.32437 0.00263 -2.05035 2.13121 2.05611 0.00312 -2.09850 -2.12499 2.10521 0.00359 1.94289 -1.17670 -0.00782 -3.12741 -2.17444 0.98916 -1.94828 1.17169 0.00255 3.12252 2.16862 -0.99460 -3.08604 -0.01341 0.00742 3.08005 0.00184 2.05828 -2.11344 2.11692 -2.10982 0.00164 -2.05430 0.00215 2.11361 2.11223 -2.09646 -0.03474 -0.96654 1.10795 -3.11351 -2.11124 0.03489 2.09740 0.96755 3.11368 -1.10699 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0.00000 -0.00003 -0.00035 -0.00032 -0.00035 -0.00006 -0.00004 -0.00007 0.00004 0.00039 0.00026 -0.00031 0.00004 -0.00009 -0.00017 0.00018 0.00005 -0.00051 -0.00023 -0.00032 -0.00004 -0.00039 -0.00012 0.00045 0.00018 0.00025 -0.00002 0.00032 0.00005 0.00382 0.00190 -0.00177 -0.00369 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00005 0.00005 0.00006 -0.00354 -0.00366 -0.00328 -0.00181 -0.00192 -0.00154 0.00350 0.00327 0.00361 0.00177 0.00154 0.00188 0.00061 0.00064 0.00063 0.00066 0.00068 0.00068 0.00046 0.00048 0.00047 -0.00050 -0.00051 -0.00051 -0.00038 -0.00038 -0.00038 -0.00059 -0.00059 -0.00059 0.00034 0.00037 0.00035 0.00029 0.00032 0.00030 0.00023 0.00026 0.00024 -0.00042 -0.00044 -0.00041 -0.00034 -0.00037 -0.00034 -0.00038 -0.00041 -0.00038 2.73562 2.73554 2.33128 2.33128 2.97658 2.89846 2.95233 2.07611 2.97603 2.89886 2.95185 2.07614 2.95320 2.88134 2.08450 2.88159 2.08457 2.56751 2.98011 2.08839 2.08542 2.08545 2.08845 2.87879 2.87899 2.94192 2.09956 2.08641 2.94205 2.08641 2.09950 2.92303 2.09182 2.09410 2.92302 2.09409 2.09180 2.09832 2.09157 1.92006 1.75507 1.85978 1.97376 1.77412 2.06571 2.00505 1.75397 1.86028 1.97349 1.77478 2.06559 2.00535 1.80542 1.95331 1.94719 1.83943 2.00757 1.90758 1.80584 1.95280 1.94787 1.83916 2.00728 1.90749 1.69107 2.29527 2.29602 1.80279 1.95635 1.91886 1.96724 1.93827 1.88047 1.80303 1.91904 1.95633 1.93826 1.96735 1.88002 2.15167 2.15128 1.97832 2.10949 1.91299 2.26050 2.10958 1.91309 2.26032 1.93090 1.90172 1.94918 1.88875 1.92137 1.86982 1.93018 1.94919 1.90256 1.92114 1.88872 1.86999 1.94144 1.91149 1.90301 1.92597 1.91184 1.86852 1.94105 1.90328 1.91145 1.91174 1.92609 1.86868 1.94371 1.90611 1.92099 1.90552 1.92110 1.86459 3.13184 0.01027 -3.13005 -0.00814 0.59478 -1.37699 2.76255 -1.24910 3.06231 0.91867 2.81492 0.84315 -1.30049 -0.96791 2.13319 0.94386 -2.23822 -3.12573 -0.02463 1.24410 -0.87834 -2.96943 -0.58607 -2.70851 1.48358 -2.83865 1.32209 -0.76900 -0.59903 1.37243 -2.76710 1.24530 -3.06641 -0.92277 -2.81813 -0.84666 1.29698 0.96936 -2.13172 -0.94281 2.23930 3.12593 0.02485 -1.24645 2.96689 0.87626 0.58292 -1.48693 2.70563 2.83604 0.76620 -1.32443 0.00267 -2.04996 2.13147 2.05580 0.00316 -2.09859 -2.12516 2.10539 0.00364 1.94238 -1.17693 -0.00814 -3.12745 -2.17483 0.98904 -1.94783 1.17187 0.00281 3.12251 2.16893 -0.99455 -3.08222 -0.01151 0.00565 3.07636 0.00187 2.05831 -2.11340 2.11696 -2.10979 0.00169 -2.05425 0.00220 2.11367 2.10869 -2.10011 -0.03802 -0.96835 1.10603 -3.11506 -2.10774 0.03816 2.10101 0.96932 3.11522 -1.10512 0.94845 3.08210 -1.16179 -1.13378 0.99987 3.03916 3.11121 -1.03832 1.00097 -0.95055 1.15950 -3.08407 -3.11267 -1.00262 1.03700 1.13226 -3.04088 -1.00126 -0.95807 1.14778 -3.09363 -3.08332 -0.97747 1.06431 1.14698 -3.03035 -0.98857 0.95922 -1.14698 3.09471 -1.14586 3.03113 0.98963 3.08424 0.97804 -1.06345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.022868 0.004710 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.319325e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 12 13 12 13 6 8 9 19 7 8 10 20 7 12 21 13 22 11 10 23 24 25 26 14 15 16 27 28 17 29 30 18 31 32 18 33 34 35 36 1.4476 1.4476 1.2336 1.2336 1.5751 1.5338 1.5624 1.0986 1.5748 1.534 1.5621 1.0986 1.5627 1.5248 1.1031 1.5249 1.1031 1.3587 1.577 1.1051 1.1036 1.1036 1.1052 1.5234 1.5235 1.5567 1.1111 1.1041 1.5568 1.1041 1.111 1.5468 1.107 1.1081 1.5468 1.1081 1.1069 1.1104 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 12 5 5 5 6 6 13 4 4 5 4 4 4 10 10 23 5 5 5 9 9 25 8 8 14 1 1 2 1 1 3 11 11 11 16 16 27 11 11 11 17 17 29 14 14 14 18 18 31 15 15 15 18 18 33 16 16 16 17 17 35 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 13 8 9 19 9 19 19 8 10 20 10 20 20 7 12 21 12 21 21 6 13 22 13 22 22 5 11 11 10 23 24 23 24 24 9 25 26 25 26 26 14 15 15 2 6 6 3 7 7 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 18 33 34 33 34 34 17 35 36 35 36 36 110.0137 100.5846 106.5516 113.0914 101.6261 118.3579 114.8794 100.5219 106.5798 113.0753 101.6645 118.3508 114.8975 103.4451 111.9328 111.5558 105.3934 115.0238 109.2893 103.4696 111.9038 111.5935 105.3775 115.0079 109.2846 96.8903 131.5151 131.5571 103.2923 112.0905 109.9429 112.7148 111.0568 107.741 103.3045 109.9526 112.0906 111.0563 112.7209 107.7154 123.275 123.2546 113.3666 120.8682 109.6034 129.5167 120.8726 109.6092 129.5069 110.6674 108.9492 111.6686 108.2113 110.0851 107.1264 110.6229 111.6697 109.0004 110.072 108.2094 107.1362 111.2374 109.5172 109.0408 110.3498 109.5371 107.0571 111.2152 109.0546 109.5156 109.5315 110.3571 107.0667 111.3599 109.2132 110.0666 109.1801 110.0732 106.8327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 13 13 12 12 8 8 8 9 9 9 19 19 19 6 6 9 9 19 19 6 6 6 8 8 8 19 19 19 8 8 8 10 10 10 20 20 20 7 7 10 10 20 20 7 7 7 8 8 8 20 20 20 4 4 4 12 12 12 21 21 21 4 4 7 7 21 21 5 5 6 6 22 22 4 4 5 5 4 4 4 23 23 23 24 24 24 8 8 8 15 15 15 8 8 8 14 14 14 11 11 11 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 15 15 15 33 33 33 34 34 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 6 3 7 7 12 21 7 12 21 7 12 21 5 11 5 11 5 11 10 23 24 10 23 24 10 23 24 6 13 22 6 13 22 6 13 22 4 11 4 11 4 11 9 25 26 9 25 26 9 25 26 5 13 22 5 13 22 5 13 22 1 2 1 2 1 2 1 3 1 3 1 3 14 15 14 15 5 25 26 5 25 26 5 25 26 16 27 28 16 27 28 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 18 33 34 18 33 34 18 33 34 17 35 36 17 35 36 17 35 36 16 35 36 16 35 36 16 35 179.4268 0.56 -179.3257 -0.4393 34.0609 -78.9237 158.2593 -71.5683 175.4471 52.63 161.2867 48.3021 -74.5149 -55.4153 122.5064 54.1164 -127.9619 -179.0749 -1.1532 71.2836 -50.3236 -170.1318 -33.596 -155.2032 84.9886 -162.6422 75.7506 -44.0577 -34.301 78.6658 -158.5168 71.3548 -175.6784 -52.861 -161.4666 -48.4998 74.3176 55.4962 -122.4242 -54.0578 128.0219 179.0826 1.1623 -71.4148 169.9901 50.2074 33.4189 -85.1762 155.0412 162.4971 43.902 -75.8807 0.1507 -117.4765 122.1093 117.8062 0.179 -120.2352 -121.7529 120.6199 0.2057 111.3195 -67.4197 -0.4482 -179.1874 -124.5862 56.6746 -111.6283 67.1329 0.1462 178.9074 124.2526 -56.9862 -176.8172 -0.7686 0.425 176.4736 0.1052 117.9309 -121.0914 121.2908 -120.8836 0.0941 -117.7025 0.1232 121.1009 121.022 -120.1181 -1.9903 -55.3789 63.4809 -178.3912 -120.9653 1.9989 120.1721 55.4364 178.4007 -63.4261 54.3072 176.5551 -66.6016 -64.9987 57.2493 174.0925 178.2331 -59.519 57.3242 -54.4336 66.4633 -176.6749 -178.3209 -57.424 59.4378 64.9074 -174.1957 -57.3339 -54.9132 65.742 -177.2716 -176.678 -56.0228 60.9636 65.7038 -173.641 -56.6545 54.9829 -65.6918 177.3375 -65.6335 173.6919 56.7211 176.7357 56.061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 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:18,16,17,14,15,9,10,11,4,5,8,6,7,12,13,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)/CRV:8.3,11.3,14.3,15.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s8;s1s2s6;s1s3s7;s11;s11;s14;s15;s16s17;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246270 0.000000 2.246269 4.464390 0.000000 3.469282 3.222857 4.536108 0.000000 3.469335 4.536133 3.222925 2.282364 0.000000 2.393124 2.483819 3.625395 1.563741 2.451674 0.000000 2.393123 3.625392 2.483820 2.451677 1.563738 1.562166 0.000000 3.365269 3.862723 3.862701 1.525035 1.525032 2.377176 2.377151 0.000000 4.704322 4.623914 5.321941 1.555707 2.443185 2.512701 2.956843 2.378091 0.000000 4.704337 5.321888 4.623998 2.443179 1.555711 2.956789 2.512718 2.378102 1.554927 0.000000 3.886546 4.348265 4.348202 2.607137 2.607135 3.509484 3.509444 1.332521 3.530464 3.530483 0.000000 1.419207 1.193029 3.450392 2.556762 3.449058 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0.3017 0.0127 -6.9095 0 0 0 0 0 0 0 0 0 0 0 0 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:18,16,17,14,15,9,10,11,4,5,8,6,7,12,13,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)/CRV:8.3,11.3,14.3,15.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s8;s1s2s6;s1s3s7;s11;s11;s14;s15;s16s17;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334518 0.000000 2.334533 4.623312 0.000000 3.492385 3.220443 4.577421 0.000000 3.494794 4.582545 3.217695 2.295738 0.000000 2.429311 2.498104 3.669419 1.575071 2.463422 0.000000 2.429480 3.669619 2.498125 2.463220 1.574800 1.562692 0.000000 3.374416 3.897005 3.888604 1.533824 1.534027 2.391862 2.390718 0.000000 4.736572 4.612636 5.344278 1.562367 2.461922 2.514742 2.965574 2.399891 0.000000 4.736928 5.345058 4.612206 2.461916 1.562109 2.963484 2.514778 2.400500 1.577036 0.000000 3.877910 4.391394 4.379328 2.638416 2.639035 3.541704 3.540236 1.358683 3.584769 3.585960 0.000000 1.447614 1.233645 3.533769 2.569007 3.472125 1.524752 2.455980 3.056384 3.895247 4.348944 3.762501 0.000000 1.447578 3.533749 1.233641 3.468588 2.568452 2.455827 1.524886 3.051631 4.348900 3.895194 3.756167 2.371802 0.000000 4.526074 5.559976 4.360240 4.021679 3.214615 4.699156 4.253218 2.537344 4.772184 4.332486 1.523422 4.836628 4.158757 0.000000 4.518207 4.367703 5.542434 3.213269 4.021895 4.251758 4.694996 2.537201 4.332571 4.774792 1.523535 4.159218 4.824869 2.546182 0.000000 4.480743 5.617824 4.422557 4.963328 4.331137 5.367484 4.978528 3.613875 5.996886 5.651022 2.533429 5.057783 4.408245 1.556729 2.988268 0.000000 4.470918 4.434667 5.593742 4.330789 4.960932 4.977567 5.360709 3.612815 5.651242 5.997200 2.532902 4.410234 5.041951 2.987993 1.556802 2.554966 0.000000 5.052673 5.605803 5.587013 5.307407 5.306777 5.877134 5.874284 4.214749 6.492200 6.492621 2.959695 5.369880 5.360698 2.561323 2.561041 1.546777 1.546773 0.000000 3.932345 2.999427 5.394945 1.098629 3.348821 2.246146 3.443031 2.271646 2.256599 3.459406 2.956708 2.784464 4.251206 4.466439 2.974449 5.264135 4.069676 5.286853 0.000000 3.936482 5.401711 2.996705 3.348779 1.098650 3.443537 2.245721 2.271765 3.459197 2.256602 2.957533 4.255987 2.784780 2.976251 4.467056 4.068433 5.260996 5.285435 4.359144 0.000000 3.193020 2.837574 4.428241 2.230311 3.270619 1.103070 2.262091 3.363983 2.704257 3.351894 4.566899 2.157042 3.252773 5.766465 5.184270 6.469730 5.953302 6.938165 2.708180 4.266331 0.000000 3.191010 4.424806 2.839095 3.272821 2.230578 2.261930 1.103110 3.364145 3.358033 2.706887 4.566210 3.250182 2.157128 5.185257 5.763668 5.952522 6.462906 6.934420 4.268258 2.707011 2.495621 0.000000 5.097526 4.750970 5.817739 2.227328 3.247301 2.691233 3.324909 3.365944 1.105138 2.248188 4.601684 4.121215 4.771721 5.820255 5.262142 6.978680 6.517862 7.452806 2.737517 4.254104 2.409672 3.451279 0.000000 5.615642 5.306963 6.251910 2.198864 3.204714 3.484519 3.980979 2.848491 1.103560 2.226091 3.742759 4.731325 5.290866 4.927062 4.275017 6.243407 5.740469 6.595627 2.519555 4.082650 3.692600 4.424793 1.783935 0.000000 5.617313 6.255951 5.305180 3.206454 2.198771 3.980145 3.484343 2.851017 2.226095 1.103573 3.746533 5.293130 4.731034 4.275331 4.934295 5.740276 6.247734 6.598412 4.085105 2.518996 4.419383 3.693929 2.989818 2.370035 0.000000 5.096548 5.813641 4.753715 3.245972 2.227125 3.320169 2.690564 3.365960 2.248288 1.105170 4.602581 4.768301 4.122100 5.263064 5.821700 6.517898 6.977377 7.452676 4.252806 2.738383 3.441500 2.411813 2.430643 2.991043 1.783681 0.000000 5.604734 6.459290 5.424048 4.656887 3.957232 5.564346 5.180894 3.241562 5.216941 4.805110 2.157445 5.802533 5.231465 1.111064 2.817869 2.176916 3.386925 2.824685 5.007313 3.691475 6.590850 6.072583 6.311283 5.147470 4.507027 5.785180 0.000000 4.520723 5.901867 3.819574 4.207295 2.776450 4.683313 3.888161 2.679062 4.740963 3.952107 2.186763 4.993407 3.815267 1.104087 3.507960 2.196113 3.993170 3.517574 4.880660 2.201222 5.716437 4.669396 5.750588 5.023764 3.866350 4.742866 1.782121 0.000000 4.507350 3.819833 5.883034 2.774716 4.206990 3.883982 4.677426 2.678802 3.953639 4.744176 2.186875 3.809670 4.979000 3.507947 1.104085 3.993733 2.196008 3.517289 2.198971 4.880729 4.666378 5.712577 4.742486 3.869923 5.032501 5.751847 3.826683 4.354257 0.000000 5.598320 5.429525 6.444690 3.955218 4.659533 5.179440 5.562271 3.242337 4.804956 5.221908 2.158182 5.231533 5.793344 2.818216 1.111031 3.386276 2.176930 2.823515 3.687164 5.011370 6.070701 6.590726 5.783374 4.505725 5.157925 6.315731 2.634115 3.827262 1.782206 0.000000 5.345352 6.664921 4.905570 5.958098 5.048244 6.333883 5.768352 4.532961 6.877344 6.358330 3.487361 6.060601 5.128048 2.190929 3.987289 1.106952 3.516090 2.192876 6.320652 4.575319 7.435620 6.660358 7.881321 7.100755 6.334386 7.177566 2.486188 2.526369 5.036101 4.202168 0.000000 3.614703 5.017633 3.545977 4.830541 4.140965 4.906487 4.454085 3.594818 5.974626 5.608029 2.823947 4.415812 3.611118 2.185619 3.407644 1.108131 2.842847 2.183317 5.197208 3.906748 5.995473 5.401640 6.858887 6.404550 5.887373 6.362954 3.089158 2.505543 4.238779 4.075631 1.781266 0.000000 3.601026 3.561678 4.988015 4.141586 4.824888 4.452978 4.896514 3.592462 5.608615 5.972344 2.822300 3.613323 4.395246 3.405813 2.185859 2.842169 1.108125 2.183238 3.911352 5.189503 5.403627 5.984690 6.364026 5.888804 6.405675 6.854231 4.074868 4.236306 2.506255 3.089351 3.855194 2.681799 0.000000 5.330827 4.911593 6.638936 5.046790 5.955780 5.764940 6.325713 4.531745 6.358656 6.878396 3.487056 5.125088 6.042436 3.987613 2.190963 3.516162 1.106939 2.192956 4.574962 6.318099 6.658879 7.427680 7.176843 6.335869 7.107038 7.880400 4.203857 5.036083 2.525682 2.486729 4.359281 3.855525 1.781361 0.000000 6.056653 6.504027 6.488752 5.845825 5.846878 6.627503 6.625846 4.722246 6.881455 6.883109 3.373859 6.273569 6.266360 2.843537 2.842247 2.180799 2.180365 1.110382 5.781462 5.783234 7.675756 7.673989 7.896053 6.817992 6.822678 7.897784 2.654320 3.845146 3.843542 2.651905 2.497408 3.094773 3.094444 2.497233 0.000000 5.375216 5.960525 5.939377 6.164806 6.163317 6.556974 6.553410 5.137279 7.439350 7.439129 3.963915 5.834784 5.824512 3.521659 3.521557 2.189146 2.189226 1.106810 6.108782 6.105735 7.604946 7.599720 8.354961 7.607216 7.609045 8.353842 3.834415 4.359379 4.359330 3.833278 2.540377 2.500916 2.501345 2.540227 1.780380 0.000000 0.5635605 0.3754830 0.3449079 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9790 LenP2D= 32725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.69D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.589632960631 -806.465311186021 0.124321774610 -806.864247542759 -0.398936356738 -806.850655880237 0.013591662521 -806.933020342934 -0.082364462697 -807.012011035230 -0.078990692296 -807.013965273180 -0.001954237950 -807.014012288296 -0.000047015116 -807.014022060639 -0.000009772343 -807.013487570242 0.000534490397 -807.013487558740 0.000000011502 -807.013488113668 -0.000000554928 -807.013488364012 -0.000000250344 -807.013488409473 -0.000000045461 -807.013488411659 -0.000000002186 -807.013488411781 -0.000000000121 -807.013488411817 -0.000000000036 -807.013488411839 -0.000000000022 -807.013488412 18 8.038555122524e+02 -4.698654193619e+03 1.679014145734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50397131e-01 2.15377391e+00 -2.37915489e-02 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 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 0.006008100 -0.011176165 0.000108774 0.010027855 -0.020766830 -0.068059443 0.010472863 -0.019213888 0.068448213 0.001154639 0.001719346 -0.005154822 0.001040638 0.001888620 0.005105505 -0.005622369 0.005355526 -0.001371477 -0.005599150 0.005375227 0.001304795 -0.022476709 0.001681385 0.000052619 -0.000486122 0.002689443 -0.007294190 -0.000440784 0.002696112 0.007195001 0.014277279 0.002438440 -0.000066221 -0.012986979 0.019395981 0.046368853 -0.013318080 0.018344186 -0.046727514 -0.001418291 0.003875667 0.009811903 -0.001455518 0.003631623 -0.009882948 0.004307310 -0.004971719 0.006796399 0.004272571 -0.005162089 -0.006726208 0.004765489 -0.006061298 0.000055632 -0.000971567 -0.000511153 -0.001139921 -0.000961759 -0.000486555 0.001176832 0.002896395 -0.001327898 -0.000959658 0.002899008 -0.001328615 0.000973961 -0.004002736 -0.000786892 -0.002371198 0.001832830 0.000276833 -0.000733005 0.001829828 0.000292834 0.000716301 -0.003991680 -0.000707030 0.002444769 0.002870537 -0.000691767 -0.000869720 0.000319753 0.000007314 -0.002007446 0.000324381 0.000035334 0.001991964 0.002884216 -0.000660994 0.000851075 0.000856527 0.000393766 0.001051268 -0.000396450 0.000638060 -0.001154187 -0.000386935 0.000659942 0.001170492 0.000843809 0.000370609 -0.001065337 0.000333149 0.002722474 -0.000047873 0.000297951 -0.000635827 0.000006811 0.068448213 0.012726769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.024225219277 -807.024562845577 -0.000337626300 -807.024554182664 0.000008662912 -807.024565565147 -0.000011382483 -807.024121519065 0.000444046083 -807.024120734522 0.000000784542 -807.024122061955 -0.000001327433 -807.024122355525 -0.000000293570 -807.024122399482 -0.000000043957 -807.024122402096 -0.000000002614 -807.024122402333 -0.000000000236 -807.024122402369 -0.000000000037 -807.024122402346 0.000000000024 -807.024122402 13 8.030522350884e+02 -4.677639316117e+03 1.669025818913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 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 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-0.00600 0.01962 -0.00008 -0.08512 -0.00027 0.00028 0.02236 0.00341 0.01720 0.00033 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 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 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 1.13252 0.85909 0.96630 0.89143 1.19734 1.19217 0.99528 0.44932 0.36928 0.14646 1.13256 0.85909 0.98364 0.84708 1.04096 1.23051 1.09830 0.35480 0.37851 0.23890 1.13256 0.85909 0.98363 0.84711 1.04040 1.23339 1.09599 0.35388 0.38215 0.23626 1.17435 0.81398 0.72227 0.65260 0.85108 0.83280 0.92615 0.11228 0.04214 0.22023 1.17435 0.81398 0.72228 0.65245 0.85133 0.83246 0.92636 0.11328 0.04077 0.22024 1.17431 0.81403 0.72521 0.60736 0.91263 0.85558 0.86683 0.18203 0.06547 0.05496 1.17431 0.81403 0.72523 0.60739 0.91208 0.85634 0.86657 0.18079 0.06752 0.05498 1.17440 0.81380 0.73822 0.43219 0.91874 0.81011 0.84449 -0.15082 0.28774 -0.14338 1.17433 0.81420 0.72336 0.64451 0.91002 0.87921 0.85501 0.20060 0.15098 0.11381 1.17433 0.81420 0.72334 0.64449 0.90980 0.88039 0.85422 0.19978 0.15222 0.11272 1.17444 0.81381 0.74541 0.50100 0.91301 0.75081 0.89112 -0.06585 0.16321 -0.14293 1.17469 0.81382 0.80677 0.29049 0.73671 0.86205 0.81909 0.15176 0.14918 0.03625 1.17469 0.81382 0.80676 0.29052 0.73758 0.85933 0.82086 0.15140 0.14997 0.03545 1.17426 0.81416 0.72084 0.67987 0.90473 0.88194 0.88799 0.18509 0.14177 0.16813 1.17426 0.81416 0.72084 0.67996 0.90523 0.88166 0.88771 0.18576 0.14104 0.16799 1.17431 0.81424 0.72328 0.63297 0.89313 0.86825 0.88945 0.14660 0.12667 0.13183 1.17431 0.81424 0.72327 0.63305 0.89278 0.86819 0.88983 0.14583 0.12723 0.13211 1.17430 0.81427 0.72273 0.63094 0.88175 0.91949 0.85216 0.14581 0.19836 0.05046 0.51630 0.19841 0.51628 0.19846 0.51097 0.20950 0.51095 0.20928 0.51561 0.27212 0.51462 0.24203 0.51462 0.24223 0.51560 0.27220 0.51099 0.28629 0.51694 0.26848 0.51695 0.26851 0.51100 0.28634 0.51511 0.27973 0.51225 0.26393 0.51225 0.26395 0.51511 0.27964 0.51321 0.30144 0.51448 0.27177 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 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 -0.199205 -0.164341 -0.164449 -0.347880 -0.347504 -0.258413 -0.259239 0.274499 -0.466018 -0.465468 0.255972 0.159181 0.159611 -0.558773 -0.558602 -0.400735 -0.400828 -0.390260 0.285285 0.285261 0.279527 0.279776 0.212270 0.243351 0.243149 0.212199 0.202724 0.214586 0.214542 0.202654 0.205157 0.223822 0.223804 0.205245 0.185353 0.213747 0.00000 -1.99924442e-01 2.08218948e+00 -1.74314554e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5082 5.2924 -0.0443 5.3169 -93.5656 -115.8672 -116.1478 -4.8042 -0.0842 0.0009 14.9612 -7.3403 -7.6209 -4.8042 -0.0842 0.0009 -49.3785 10.5427 -1.3148 -3.1544 -4.0849 0.1809 3.2364 25.8626 0.3004 0.2935 -2618.3566 -1467.2130 -1181.1861 99.9078 -0.7566 67.4338 -0.3949 0.0132 1.7526 -682.9699 -632.1935 -471.4428 -0.2967 -0.8975 -1.3224 0 -807.0241224 3.743E-9 7.805E-6 11.123323,-5.4573585,-5.6659646,-3.5717897,-0.0625947,0.0006807 C01 [X(C15H18O3)] -0.1999244 2.0821895 -0.0174315 @ 0.000002638 0.000000683 0.000002880 0.000003187 -0.000004659 -0.000006166 0.000001504 -0.000001732 0.000011103 0.000001369 -0.000008826 0.000003038 -0.000000774 -0.000005044 -0.000004361 0.000017974 -0.000001425 -0.000004021 0.000017537 -0.000012703 0.000005087 0.000001205 0.000021840 -0.000002062 -0.000011763 0.000004419 -0.000016853 -0.000015591 0.000002318 0.000008993 -0.000022335 -0.000030283 -0.000003571 0.000002987 0.000008807 0.000015134 0.000000953 0.000013767 -0.000015907 -0.000000681 0.000016595 -0.000001073 0.000004105 0.000009606 0.000005858 -0.000000156 0.000002015 0.000005410 -0.000003166 0.000000432 -0.000004103 0.000023207 0.000002882 0.000001581 -0.000001991 -0.000002063 -0.000001139 -0.000003075 0.000003633 -0.000000292 0.000001035 -0.000001306 -0.000003093 0.000002352 0.000003128 0.000002756 0.000002710 -0.000005081 0.000001720 -0.000001964 -0.000000471 0.000000282 -0.000001033 0.000000652 -0.000006071 0.000002811 -0.000002437 -0.000005348 0.000001095 -0.000002306 -0.000002631 0.000003260 0.000002592 -0.000001574 0.000002509 -0.000002956 0.000002407 -0.000001897 -0.000000733 0.000001935 -0.000001817 0.000004636 0.000000299 -0.000008510 -0.000008067 0.000007810 -0.000008820 -0.000013295 -0.000002236 -0.000000354 0.000001826 0.000001791 -0.000012337 0.000003427 0.000000317 0.000003827 0.000000129 0.000002101 228.1586999999999 AuxInfo=1/0/N:18,16,17,14,15,9,10,11,4,5,8,6,7,12,13,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)/CRV:8.3,11.3,14.3,15.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s8;s1s2s6;s1s3s7;s11;s11;s14;s15;s16s17;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000257690 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,9,10,11,4,5,8,6,7,12,13,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)/CRV:8.3,11.3,14.3,15.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s8;s1s2s6;s1s3s7;s11;s11;s14;s15;s16s17;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23934.inp" -scrdir="/scratch/" chk=000257690-Freq.chk nprocshared=4 mem=3GB #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 000257690 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000444 0.000094 0.081408 0.025554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424133e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.5371441932 216 504 216 66 66 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 36 36 36 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 0 228.1586999999999 AuxInfo=1/0/N:18,16,17,14,15,9,10,11,4,5,8,6,7,12,13,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)/CRV:8.3,11.3,14.3,15.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s8;s1s2s6;s1s3s7;s11;s11;s14;s15;s16s17;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334518 0.000000 2.334534 4.623312 0.000000 3.492385 3.220443 4.577421 0.000000 3.494795 4.582545 3.217696 2.295738 0.000000 2.429312 2.498104 3.669420 1.575071 2.463421 0.000000 2.429480 3.669618 2.498126 2.463220 1.574800 1.562692 0.000000 3.374417 3.897005 3.888604 1.533825 1.534027 2.391862 2.390718 0.000000 4.736572 4.612636 5.344278 1.562368 2.461922 2.514741 2.965574 2.399891 0.000000 4.736928 5.345057 4.612206 2.461917 1.562109 2.963483 2.514778 2.400500 1.577036 0.000000 3.877910 4.391394 4.379328 2.638415 2.639035 3.541704 3.540236 1.358682 3.584769 3.585960 0.000000 1.447614 1.233645 3.533769 2.569006 3.472124 1.524752 2.455980 3.056384 3.895247 4.348943 3.762500 0.000000 1.447579 3.533748 1.233642 3.468588 2.568452 2.455827 1.524886 3.051631 4.348900 3.895194 3.756166 2.371801 0.000000 4.526075 5.559977 4.360240 4.021679 3.214616 4.699156 4.253219 2.537344 4.772185 4.332486 1.523423 4.836628 4.158757 0.000000 4.518207 4.367703 5.542434 3.213269 4.021894 4.251758 4.694996 2.537201 4.332571 4.774792 1.523535 4.159217 4.824869 2.546183 0.000000 4.480742 5.617823 4.422556 4.963327 4.331137 5.367484 4.978527 3.613874 5.996886 5.651022 2.533429 5.057782 4.408245 1.556729 2.988268 0.000000 4.470919 4.434668 5.593742 4.330789 4.960932 4.977568 5.360709 3.612815 5.651243 5.997200 2.532902 4.410234 5.041951 2.987993 1.556802 2.554965 0.000000 5.052673 5.605803 5.587012 5.307407 5.306777 5.877134 5.874284 4.214749 6.492200 6.492621 2.959696 5.369880 5.360698 2.561323 2.561041 1.546777 1.546773 0.000000 3.932345 2.999427 5.394945 1.098628 3.348820 2.246146 3.443031 2.271646 2.256599 3.459406 2.956708 2.784463 4.251206 4.466439 2.974449 5.264135 4.069677 5.286853 0.000000 3.936483 5.401711 2.996705 3.348780 1.098651 3.443538 2.245721 2.271765 3.459197 2.256603 2.957532 4.255987 2.784780 2.976251 4.467057 4.068433 5.260996 5.285435 4.359145 0.000000 3.193020 2.837574 4.428242 2.230311 3.270619 1.103070 2.262091 3.363983 2.704257 3.351894 4.566899 2.157042 3.252773 5.766465 5.184270 6.469730 5.953302 6.938164 2.708179 4.266331 0.000000 3.191011 4.424807 2.839096 3.272822 2.230578 2.261931 1.103110 3.364145 3.358033 2.706887 4.566209 3.250182 2.157128 5.185258 5.763668 5.952522 6.462907 6.934421 4.268259 2.707011 2.495622 0.000000 5.097526 4.750970 5.817739 2.227329 3.247300 2.691232 3.324909 3.365945 1.105138 2.248188 4.601684 4.121214 4.771720 5.820255 5.262142 6.978680 6.517863 7.452806 2.737517 4.254104 2.409672 3.451279 0.000000 5.615642 5.306964 6.251910 2.198865 3.204714 3.484519 3.980979 2.848491 1.103559 2.226091 3.742759 4.731324 5.290866 4.927063 4.275017 6.243408 5.740469 6.595627 2.519555 4.082651 3.692600 4.424793 1.783935 0.000000 5.617313 6.255951 5.305180 3.206455 2.198771 3.980145 3.484343 2.851017 2.226095 1.103574 3.746533 5.293129 4.731034 4.275332 4.934295 5.740276 6.247734 6.598412 4.085105 2.518996 4.419384 3.693929 2.989818 2.370036 0.000000 5.096549 5.813641 4.753716 3.245973 2.227124 3.320168 2.690564 3.365960 2.248288 1.105169 4.602581 4.768301 4.122100 5.263064 5.821700 6.517898 6.977376 7.452676 4.252806 2.738384 3.441501 2.411813 2.430642 2.991042 1.783681 0.000000 5.604735 6.459291 5.424048 4.656887 3.957233 5.564346 5.180894 3.241562 5.216941 4.805110 2.157445 5.802533 5.231465 1.111064 2.817870 2.176916 3.386924 2.824685 5.007314 3.691476 6.590850 6.072584 6.311284 5.147470 4.507027 5.785180 0.000000 4.520724 5.901867 3.819574 4.207295 2.776451 4.683314 3.888162 2.679062 4.740964 3.952107 2.186763 4.993407 3.815267 1.104087 3.507960 2.196113 3.993170 3.517574 4.880660 2.201222 5.716437 4.669396 5.750588 5.023765 3.866350 4.742866 1.782121 0.000000 4.507350 3.819834 5.883034 2.774715 4.206990 3.883982 4.677426 2.678802 3.953639 4.744176 2.186875 3.809670 4.979000 3.507947 1.104085 3.993733 2.196008 3.517289 2.198971 4.880729 4.666378 5.712578 4.742487 3.869923 5.032501 5.751847 3.826683 4.354257 0.000000 5.598320 5.429526 6.444690 3.955217 4.659533 5.179440 5.562271 3.242337 4.804956 5.221908 2.158182 5.231532 5.793344 2.818216 1.111031 3.386277 2.176929 2.823515 3.687164 5.011371 6.070701 6.590727 5.783375 4.505726 5.157925 6.315731 2.634116 3.827263 1.782206 0.000000 5.345352 6.664921 4.905569 5.958098 5.048244 6.333882 5.768352 4.532960 6.877343 6.358330 3.487360 6.060601 5.128047 2.190928 3.987289 1.106952 3.516089 2.192876 6.320651 4.575318 7.435620 6.660357 7.881320 7.100755 6.334385 7.177566 2.486188 2.526369 5.036101 4.202168 0.000000 3.614703 5.017633 3.545977 4.830540 4.140965 4.906488 4.454085 3.594818 5.974626 5.608029 2.823946 4.415812 3.611117 2.185619 3.407644 1.108130 2.842847 2.183317 5.197208 3.906747 5.995473 5.401640 6.858887 6.404550 5.887373 6.362954 3.089158 2.505543 4.238779 4.075631 1.781266 0.000000 3.601026 3.561678 4.988015 4.141586 4.824888 4.452978 4.896514 3.592462 5.608616 5.972344 2.822300 3.613323 4.395246 3.405813 2.185859 2.842169 1.108126 2.183237 3.911352 5.189503 5.403627 5.984690 6.364027 5.888804 6.405676 6.854231 4.074868 4.236306 2.506255 3.089351 3.855193 2.681799 0.000000 5.330827 4.911593 6.638936 5.046789 5.955779 5.764940 6.325713 4.531745 6.358656 6.878396 3.487056 5.125087 6.042435 3.987613 2.190963 3.516162 1.106939 2.192956 4.574962 6.318099 6.658878 7.427680 7.176843 6.335869 7.107038 7.880400 4.203857 5.036083 2.525681 2.486728 4.359281 3.855524 1.781361 0.000000 6.056653 6.504027 6.488751 5.845824 5.846878 6.627502 6.625846 4.722246 6.881455 6.883109 3.373859 6.273568 6.266359 2.843536 2.842247 2.180799 2.180364 1.110382 5.781462 5.783234 7.675755 7.673989 7.896053 6.817992 6.822677 7.897784 2.654319 3.845146 3.843541 2.651904 2.497408 3.094773 3.094444 2.497232 0.000000 5.375216 5.960526 5.939377 6.164805 6.163317 6.556974 6.553410 5.137278 7.439350 7.439129 3.963915 5.834784 5.824512 3.521659 3.521557 2.189145 2.189226 1.106810 6.108782 6.105735 7.604945 7.599721 8.354961 7.607216 7.609045 8.353842 3.834414 4.359379 4.359330 3.833278 2.540377 2.500916 2.501345 2.540227 1.780379 0.000000 C15H18O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,16,17,14,15,9,10,11,4,5,8,6,7,12,13,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)/CRV:8.3,11.3,14.3,15.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s8;s1s2s6;s1s3s7;s11;s11;s14;s15;s16s17;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5635605 0.3754831 0.3449080 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= 10440 NPrTT= 53082 LenC2= 9790 LenP2D= 32725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.69D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.603521683467 -806.376573614151 0.226948069316 -806.835249127809 -0.458675513658 -806.897600397099 -0.062351269290 -806.956894118363 -0.059293721264 -807.017712779753 -0.060818661390 -807.023965489884 -0.006252710131 -807.024113785661 -0.000148295776 -807.024157716721 -0.000043931060 -807.024162579924 -0.000004863203 -807.024221109573 -0.000058529649 -807.024222281015 -0.000001171441 -807.024222135558 0.000000145457 -807.024222325109 -0.000000189551 -807.024222333072 -0.000000007963 -807.024222333519 -0.000000000447 -807.024222333501 0.000000000017 -807.024222333519 -0.000000000018 -807.024222334 18 8.030517667270e+02 -4.677638610799e+03 1.669025477545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754381. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 2.15D+02 1.03D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.22D+02 3.60D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 4.23D-01 1.21D-01. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 1.61D-04 1.16D-03. 67 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.30D-08 1.03D-05. 7 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 9.91D-13 1.69D-07. 3 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 7.64D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 509 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.384 -10.105 140.163 -0.136 -0.186 154.915 285.208 -12.682 234.253 -0.420 -0.569 304.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2966.200S 2018-02-22T21:53:27.000+01:00 -18.83001 -18.78737 -18.78735 -10.04961 -10.04958 -9.94762 -9.94755 -9.93167 -9.93164 -9.91662 -9.91356 -9.91350 -9.91153 -9.89871 -9.89870 -9.89141 -9.89140 -9.88984 -1.03921 -0.99522 -0.95404 -0.83112 -0.75921 -0.72374 -0.69645 -0.68943 -0.67124 -0.63308 -0.62214 -0.56981 -0.56683 -0.55195 -0.52223 -0.51144 -0.50315 -0.49189 -0.46491 -0.44407 -0.43022 -0.42246 -0.40717 -0.40207 -0.39447 -0.39020 -0.38766 -0.38185 -0.37595 -0.37064 -0.36002 -0.35484 -0.33944 -0.33234 -0.32981 -0.32782 -0.32315 -0.31336 -0.30501 -0.29682 -0.28781 -0.28549 -0.28429 -0.27353 -0.26008 -0.25964 -0.23630 -0.21308 -0.08427 -0.06388 -0.02449 0.04873 0.07417 0.07682 0.07990 0.08098 0.09308 0.09329 0.10409 0.10460 0.10901 0.11372 0.12056 0.12342 0.13034 0.13375 0.14467 0.14762 0.15716 0.16005 0.16852 0.17211 0.17489 0.18119 0.18399 0.19258 0.20352 0.20435 0.20691 0.21480 0.22352 0.22893 0.23222 0.23465 0.23625 0.24713 0.26199 0.26755 0.26843 0.28203 0.28498 0.28516 0.29649 0.30566 0.30967 0.31406 0.32314 0.32796 0.34297 0.34679 0.35828 0.36322 0.36977 0.38238 0.39222 0.39746 0.40259 0.41448 0.41752 0.42210 0.43112 0.44072 0.44951 0.46172 0.46628 0.47354 0.48866 0.48960 0.49667 0.50534 0.50981 0.51651 0.52928 0.53130 0.55997 0.56595 0.58103 0.59647 0.60943 0.64473 0.66174 0.69348 0.70104 0.70867 0.73257 0.74879 0.78478 0.79125 0.82065 0.82454 0.84183 0.86044 0.86158 0.88123 0.88773 0.89024 0.90362 0.94742 0.96180 0.96753 0.98856 0.99932 1.01722 1.03556 1.03906 1.06139 1.06454 1.09062 1.09586 1.11488 1.12071 1.12889 1.15791 1.17955 1.18799 1.20994 1.21080 1.23038 1.23458 1.24356 1.29332 1.31857 1.35792 1.40754 1.45431 1.48431 1.55720 1.65643 1.70543 1.70702 22.33551 22.44683 22.44964 22.52554 22.56515 22.58495 22.60986 22.62324 22.63255 22.63948 22.65975 22.66928 22.69393 22.70304 22.82848 41.48270 41.52234 41.52640 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 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 -0.198995 -0.164266 -0.164378 -0.348095 -0.347816 -0.258116 -0.258999 0.275001 -0.466011 -0.465438 0.255167 0.158862 0.159323 -0.558387 -0.558364 -0.400966 -0.400946 -0.390163 0.285326 0.285326 0.279468 0.279728 0.212303 0.243352 0.243153 0.212233 0.202711 0.214519 0.214507 0.202672 0.205180 0.223898 0.223858 0.205253 0.185347 0.213751 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 -0.198995 -0.164266 -0.164378 -0.062769 -0.062490 0.021352 0.020730 0.275001 -0.010356 -0.010053 0.255167 0.158862 0.159323 -0.141156 -0.141185 0.028112 0.028165 0.008935 0.00000 4.60280899e-01 -2.04105795e+00 -7.49829669e-03 1.75383712e+02 -1.01045050e+01 1.40162730e+02 -1.36360561e-01 -1.85600701e-01 1.54914539e+02 -7.7396 -1.8509 -0.0004 0.0003 0.0006 9.6084 36.0298 37.9619 69.2362 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9029 37.9155 69.1543 96.0907 137.7026 138.3643 178.7234 194.6975 225.0272 243.7023 272.8261 306.2806 354.2054 410.8652 419.0541 446.0973 453.9057 478.2052 510.3678 555.2087 573.5278 617.9407 619.9279 633.4107 704.3417 733.1861 777.6954 788.0950 792.9418 804.6194 819.4915 820.2844 848.0675 853.5841 880.7230 891.4473 895.8154 903.1175 921.5273 924.0451 949.9725 990.8048 998.5678 1021.5088 1031.4773 1035.5179 1063.9778 1082.8902 1088.7834 1089.0417 1113.8027 1115.1132 1132.4526 1138.7263 1159.1354 1160.6418 1178.0795 1201.3740 1216.3960 1230.0546 1237.9763 1245.0148 1250.6273 1252.6939 1267.0703 1274.6020 1287.4817 1295.7268 1307.9022 1308.6691 1319.1894 1338.3339 1344.0206 1351.1033 1458.4289 1463.5223 1464.2617 1466.6542 1471.0211 1476.0116 1480.9797 1692.9824 1731.2206 1762.2016 2955.2914 2960.3039 2965.1581 2981.4464 2981.6148 3003.0041 3017.1028 3032.7796 3039.4710 3044.3664 3047.0703 3051.2100 3055.7086 3058.0276 3061.2633 3084.1625 3096.4885 3102.3822 7.9994 5.2929 3.4333 3.8396 15.0012 2.9704 3.7783 4.5884 2.1204 2.8944 2.0679 2.8799 3.1410 4.5782 2.8493 3.9744 1.8331 4.8999 3.0018 4.4652 11.8748 7.3746 6.0789 3.2816 3.1016 6.6754 2.5847 2.0374 2.8174 3.8385 2.3335 9.1172 2.3620 1.6191 2.4393 2.4601 2.4247 2.6797 3.2152 1.4456 2.1566 2.2892 1.9975 2.0209 2.3671 2.0559 2.5621 1.3187 1.5093 1.5673 3.0209 2.4212 1.6808 2.4735 1.5924 1.3915 1.4253 1.2088 1.6042 1.2679 1.3954 1.6282 1.3613 1.4635 1.3643 1.4929 1.5105 1.5427 1.4063 1.4791 1.4530 1.4166 1.4966 1.4436 1.0940 1.0934 1.0897 1.0796 1.0842 1.0937 1.0914 12.9696 9.5783 12.7639 1.0666 1.0663 1.0640 1.0611 1.0610 1.0592 1.0626 1.0957 1.1009 1.0850 1.0997 1.0960 1.0980 1.0873 1.1044 1.1044 1.0888 1.0925 0.0061 0.0045 0.0097 0.0209 0.1676 0.0335 0.0711 0.1025 0.0633 0.1013 0.0907 0.1592 0.2322 0.4553 0.2948 0.4660 0.2225 0.6602 0.4607 0.8110 2.3014 1.6591 1.3764 0.7757 0.9066 2.1143 0.9210 0.7456 1.0437 1.4642 0.9233 3.6144 1.0009 0.6951 1.1148 1.1518 1.1464 1.2878 1.6087 0.7273 1.1467 1.3241 1.1735 1.2425 1.4838 1.2989 1.7089 0.9111 1.0542 1.0952 2.2080 1.7738 1.2700 1.8898 1.2606 1.1044 1.1655 1.0279 1.3985 1.1303 1.2600 1.4870 1.2544 1.3531 1.2905 1.4290 1.4752 1.5260 1.4174 1.4925 1.4898 1.4950 1.5929 1.5526 1.3710 1.3799 1.3765 1.3683 1.3823 1.4039 1.4104 21.9019 16.9139 23.3532 5.4883 5.5056 5.5118 5.5573 5.5572 5.6278 5.6990 5.9379 5.9921 5.9248 6.0160 6.0117 6.0406 5.9910 6.0980 6.1892 6.1507 6.1953 0.9725 2.5340 0.0714 1.4489 2.2011 0.0066 0.8962 1.9492 1.1437 0.7691 0.5984 3.5011 2.2036 4.0277 0.1159 0.0026 3.4034 0.6780 1.3352 25.5935 2.8144 1.3611 4.2776 5.6812 1.8213 10.9346 27.1431 13.8447 2.2622 0.6411 9.6085 221.4186 6.5038 11.3226 7.6338 29.1168 3.5940 2.6550 0.6688 0.1088 11.5395 10.1592 6.2638 8.5055 0.0900 3.8260 82.9356 0.0083 0.4635 16.0153 0.9189 37.1560 0.3214 117.2518 13.4336 1.9161 0.7236 0.0051 1.3886 6.4839 0.4660 0.1627 3.0891 0.7491 0.9376 1.3281 0.2400 0.4797 3.1034 1.0419 2.7933 0.2020 1.0253 1.1479 9.3893 7.8238 12.3396 3.4009 20.7681 1.5053 9.8545 425.9640 9.2363 98.2463 12.1047 50.6910 41.4362 26.1686 27.2560 30.9021 73.6289 66.8567 53.8053 5.5377 36.5619 16.5207 74.7440 5.1494 0.1739 54.1914 27.2717 2.5427 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 0.01 0.00 -0.13 0.37 0.06 -0.11 -0.37 -0.05 -0.12 0.00 0.01 0.00 0.00 -0.01 0.00 0.05 -0.02 0.01 -0.05 0.02 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.01 0.17 0.02 -0.08 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