Gaussian 09 GINC-KIMIK2019 CBGUSER 000278213 EM64L-G09RevD.01 25-Mar-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 216.1479999999999 0 1 AuxInfo=1/0/N:17,12,13,15,10,14,8,7,11,6,9,16,4,5,3,2,1/CRV:1.3,9.3,12.3,15.1/rA:37OOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s5s6;s1s6s7;s4;s5;s4;s10;s6;s11s13;s1s3s14;s11;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s2;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27520.inp" -scrdir="/scratch/" chk=000278213.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 000278213 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 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 9 16 5 35 16 5 7 10 12 8 11 8 9 14 18 9 19 20 21 22 23 13 24 25 15 17 26 27 28 15 29 30 16 31 32 33 34 36 37 1.4791 1.3875 1.4506 0.9751 1.2006 1.5679 1.5454 1.5501 1.5338 1.539 1.5286 1.5336 1.5529 1.543 1.1136 1.5177 1.1135 1.1108 1.1105 1.1067 1.1156 1.5319 1.1046 1.1104 1.5063 1.3329 1.0948 1.0961 1.0993 1.5358 1.1072 1.1064 1.5143 1.1048 1.1064 1.1064 1.112 1.078 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 5 7 7 10 2 2 2 4 4 8 8 8 8 9 9 14 4 4 4 9 9 19 5 5 5 6 6 21 1 1 1 6 6 7 4 4 4 13 13 24 5 5 15 4 4 4 26 26 27 10 10 10 15 15 29 6 6 6 16 16 31 11 11 11 13 13 33 1 1 3 11 11 36 1 2 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 16 35 7 10 12 10 12 12 4 8 11 8 11 11 9 14 18 14 18 18 9 19 20 19 20 20 6 21 22 21 22 22 6 7 23 7 23 23 13 24 25 24 25 25 15 17 17 26 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 3 14 14 36 37 37 110.1433 110.4282 108.4477 108.8448 110.3884 108.3813 110.168 110.5512 104.4295 108.246 107.6405 111.3527 111.1374 113.5135 114.874 110.5778 108.6582 102.4412 108.7217 111.494 115.9 108.4223 109.2791 107.6491 108.6105 106.583 113.0206 108.3872 110.181 110.2607 108.97 105.7705 105.33 108.0859 103.5063 118.7564 110.1169 109.842 112.2901 109.9288 108.7735 110.1193 109.0899 106.4549 113.36 124.6389 122.0006 112.2492 111.1949 111.5462 107.3033 108.2043 106.044 110.8604 110.3283 109.8344 109.9083 109.758 106.0381 104.6235 113.4955 112.1675 111.1576 110.1929 105.3148 110.6784 111.4771 108.7734 110.0698 109.6146 106.1051 119.4777 109.9059 130.6162 125.0551 122.9211 112.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 35 35 35 7 7 7 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 10 10 10 2 2 2 4 4 4 11 11 11 2 2 4 4 8 8 9 9 9 14 14 14 18 18 18 8 8 8 14 14 14 18 18 18 8 8 8 9 9 9 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 24 24 24 25 25 25 5 5 5 17 17 17 5 5 15 15 10 10 10 29 29 29 30 30 30 6 6 31 31 32 32 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 16 16 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 6 7 23 3 14 4 8 11 2 8 11 2 8 11 2 8 11 9 19 20 9 19 20 9 19 20 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 6 21 22 6 21 22 6 21 22 15 17 15 17 15 17 5 21 22 5 21 22 5 21 22 1 7 23 1 7 23 1 7 23 16 31 32 16 31 32 16 31 32 1 6 23 1 6 23 1 6 23 15 29 30 15 29 30 15 29 30 13 33 34 13 33 34 36 37 36 37 11 33 34 11 33 34 11 33 34 1 3 1 3 1 3 -18.9261 -146.8264 96.7075 -177.6153 2.5458 174.263 -67.006 56.0631 55.6826 -60.9146 171.4657 -62.0342 -178.6314 53.7489 176.4612 59.8639 -67.7557 48.5068 -72.6234 171.5785 166.5188 45.3886 -70.4094 -72.4082 166.4617 50.6636 -55.7334 -178.6939 65.1082 -173.4922 63.5473 -52.6506 65.6719 -57.2886 -173.4865 45.6574 165.8763 -75.9721 165.4029 -74.3781 43.7735 -74.8303 45.3886 163.5402 -56.3747 -178.9045 65.7981 57.868 -64.6618 -179.9592 -175.8087 61.6616 -53.6359 58.3609 -121.3963 -55.4232 124.8196 178.1399 -1.6173 -39.7618 81.7166 -162.6104 -155.0844 -33.6059 82.067 82.2417 -156.2798 -40.6069 -93.1698 28.0025 155.8336 26.7655 147.9377 -84.2312 144.8611 -93.9666 33.8645 97.877 -23.4665 -142.6826 -25.0059 -146.3494 94.4345 -141.1184 97.5382 -21.6779 86.2083 -33.5577 -161.5172 -152.248 87.986 -39.9735 -37.2135 -156.9795 75.061 57.2071 -64.7836 178.6755 -179.9396 58.0696 -58.4712 -63.452 174.5573 58.0164 55.5337 178.399 -64.948 -124.7018 -1.8365 114.8164 -0.2447 -179.6563 -179.9819 0.6065 -55.4302 -179.109 64.5491 66.8057 -56.8732 -173.2151 -176.9435 59.3777 -56.9642 14.9364 -164.8789 137.8101 -42.0052 -105.8239 74.3608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9592 LenP2D= 32400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.57D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00353 0.00504 0.00536 0.00657 0.00769 0.00790 0.01001 0.01133 0.01762 0.02263 0.02348 0.02813 0.02977 0.02981 0.03092 0.03414 0.03656 0.03958 0.04136 0.04237 0.04377 0.04774 0.04790 0.04874 0.05012 0.05076 0.05082 0.05310 0.05530 0.05667 0.05769 0.05940 0.06198 0.06350 0.06522 0.07330 0.07710 0.08004 0.08220 0.08297 0.08465 0.08480 0.08803 0.08950 0.09182 0.09471 0.09832 0.10125 0.11439 0.11937 0.13154 0.13841 0.14913 0.15584 0.15983 0.16001 0.16006 0.16058 0.16256 0.16931 0.18164 0.20081 0.20241 0.22699 0.24987 0.25192 0.26038 0.26804 0.26995 0.27486 0.27725 0.28158 0.28309 0.28802 0.29159 0.29537 0.30043 0.30841 0.31139 0.32049 0.32222 0.32278 0.32387 0.32512 0.32527 0.32620 0.32909 0.32935 0.32946 0.32975 0.32985 0.33172 0.33198 0.33368 0.34052 0.34215 0.34448 0.35947 0.36094 0.36663 0.45561 0.52093 0.59124 0.96996 RFO step: Lambda=-7.93121436D-07. 1 2 3 0.00190629 0.00000200 0.00000000 0.00000608 0.00000594 0.00000594 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 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 2.86460 2.67197 2.84499 1.87376 2.34643 2.97634 2.93964 2.94715 2.94006 2.91795 2.89950 2.92658 2.93318 2.92216 2.08426 2.89305 2.09080 2.09205 2.09065 2.09383 2.09441 2.91843 2.09421 2.09106 2.88005 2.56853 2.08599 2.08954 2.08134 2.93663 2.09158 2.09178 2.90516 2.08243 2.09249 2.08888 2.09498 2.06953 2.07203 1.89932 1.87248 1.90275 1.89663 1.93097 1.89419 1.92518 1.91348 1.82926 1.87683 1.87480 1.93852 1.92838 2.00554 1.96748 1.94637 1.90500 1.77455 1.90151 1.96674 2.03008 1.89134 1.91150 1.85594 1.89777 1.87044 1.95903 1.90979 1.91531 1.92221 1.89370 1.86117 1.81182 1.93981 1.83424 2.04076 1.91754 1.90727 1.96908 1.89653 1.89659 1.92274 1.90015 1.87636 1.99063 2.16023 2.13233 1.95479 1.90581 1.95761 1.88394 1.89350 1.86463 1.93329 1.92706 1.91601 1.91348 1.90840 1.86428 1.81424 2.00150 1.95484 1.92187 1.88969 1.87884 1.94577 1.92137 1.90423 1.93246 1.88114 1.87692 2.13214 1.89982 2.25123 2.14529 2.10968 2.02809 -0.44006 -2.64818 1.57386 -3.06697 0.07686 2.99513 -1.22400 0.94366 1.01441 -1.00732 3.02894 -1.04712 -3.06885 0.96741 3.13444 1.11272 -1.13421 0.82465 -1.26381 2.98440 2.88771 0.79926 -1.23572 -1.29890 2.89583 0.86085 -0.99778 -3.13531 1.11114 -3.06472 1.08094 -0.95580 1.11463 -1.02290 -3.05963 0.82732 2.91304 -1.30670 2.93406 -1.26340 0.80004 -1.26422 0.82151 2.88495 -0.93824 -3.07776 1.16891 1.05389 -1.08563 -3.12215 -3.02439 1.11927 -0.91725 1.01532 -2.12775 -0.97048 2.16964 3.10260 -0.04047 -0.85484 1.27764 -2.97441 -2.83823 -0.70575 1.32539 1.26062 -2.89008 -0.85895 -1.47495 0.66799 2.85417 0.61096 2.75391 -1.34310 2.69078 -1.44946 0.73672 1.53696 -0.56216 -2.71002 -0.56386 -2.66298 1.47235 -2.59668 1.58739 -0.56047 1.39579 -0.67962 -2.87094 -2.77994 1.42783 -0.76349 -0.77104 -2.84645 1.24541 0.97376 -1.14926 3.08305 3.09653 0.97351 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1.90529 1.77429 1.90163 1.96689 2.02991 1.89126 1.91137 1.85603 1.89811 1.87039 1.95832 1.91021 1.91522 1.92252 1.89350 1.86151 1.81114 1.94018 1.83435 2.04028 1.91801 1.90750 1.96923 1.89648 1.89652 1.92257 1.90022 1.87642 1.99077 2.16011 2.13230 1.95481 1.90585 1.95762 1.88404 1.89339 1.86458 1.93348 1.92709 1.91598 1.91351 1.90821 1.86424 1.81378 2.00179 1.95487 1.92217 1.88931 1.87901 1.94583 1.92123 1.90442 1.93235 1.88129 1.87677 2.13230 1.89948 2.25140 2.14535 2.10979 2.02793 -0.44112 -2.64843 1.57307 -3.06776 0.07634 2.99404 -1.22582 0.94156 1.01169 -1.00870 3.02687 -1.04972 -3.07011 0.96547 3.13086 1.11047 -1.13714 0.82605 -1.26235 2.98603 2.88939 0.80098 -1.23382 -1.29700 2.89779 0.86298 -0.99620 -3.13358 1.11286 -3.06246 1.08334 -0.95340 1.11710 -1.02028 -3.05703 0.82853 2.91442 -1.30537 2.93410 -1.26320 0.80020 -1.26416 0.82173 2.88512 -0.93613 -3.07586 1.17021 1.05563 -1.08410 -3.12121 -3.02176 1.12169 -0.91541 1.01765 -2.12498 -0.96902 2.17154 3.10367 -0.03895 -0.85676 1.27598 -2.97561 -2.83963 -0.70688 1.32471 1.25869 -2.89175 -0.86016 -1.47258 0.67003 2.85656 0.61315 2.75576 -1.34089 2.69307 -1.44751 0.73902 1.53367 -0.56568 -2.71401 -0.56646 -2.66581 1.46904 -2.59933 1.58451 -0.56383 1.39280 -0.68166 -2.87345 -2.78307 1.42566 -0.76613 -0.77401 -2.84847 1.24293 0.97349 -1.14972 3.08265 3.09619 0.97298 -1.07784 -1.13346 3.02652 0.97570 0.93503 3.08657 -1.14093 -2.20554 -0.05401 2.00168 -0.01927 3.13943 3.12121 -0.00328 -0.91058 -3.05577 1.17911 1.22058 -0.92460 -2.97291 -3.02433 1.11366 -0.93464 0.31993 -2.81894 2.47225 -0.66662 -1.76092 1.38340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000033 0.007409 0.001906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.044726e-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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 9 16 5 35 16 5 7 10 12 8 11 8 9 14 18 9 19 20 21 22 23 13 24 25 15 17 26 27 28 15 29 30 16 31 32 33 34 36 37 1.5159 1.4139 1.5055 0.9916 1.2417 1.575 1.5556 1.5596 1.5558 1.5441 1.5344 1.5487 1.5522 1.5463 1.1029 1.5309 1.1064 1.1071 1.1063 1.108 1.1083 1.5444 1.1082 1.1065 1.5241 1.3592 1.1039 1.1057 1.1014 1.554 1.1068 1.1069 1.5373 1.102 1.1073 1.1054 1.1086 1.0952 1.0965 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 5 5 7 7 10 2 2 2 4 4 8 8 8 8 9 9 14 4 4 4 9 9 19 5 5 5 6 6 21 1 1 1 6 6 7 4 4 4 13 13 24 5 5 15 4 4 4 26 26 27 10 10 10 15 15 29 6 6 6 16 16 31 11 11 11 13 13 33 1 1 3 11 11 36 1 2 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 16 35 7 10 12 10 12 12 4 8 11 8 11 11 9 14 18 14 18 18 9 19 20 19 20 20 6 21 22 21 22 22 6 7 23 7 23 23 13 24 25 24 25 25 15 17 17 26 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 3 14 14 36 37 37 108.8232 107.2853 109.0196 108.6689 110.6364 108.5289 110.305 109.6346 104.8089 107.5343 107.4181 111.0692 110.4878 114.9091 112.7284 111.5187 109.1486 101.6741 108.9488 112.6859 116.3147 108.3659 109.521 106.3374 108.7343 107.1682 112.2444 109.4229 109.7393 110.1345 108.5011 106.6374 103.8098 111.1427 105.0942 116.9267 109.8672 109.2783 112.8202 108.6631 108.6666 110.1649 108.8703 107.5073 114.0546 123.7722 122.1732 112.0012 109.1951 112.1629 107.9419 108.4897 106.8357 110.7696 110.4124 109.7793 109.6342 109.343 106.8154 103.9484 114.6773 112.0043 110.1149 108.2713 107.6497 111.4843 110.0862 109.1046 110.7216 107.7816 107.5398 122.1624 108.8517 128.9858 122.9161 120.8758 116.2012 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 16 16 16 9 9 35 35 35 7 7 7 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 10 10 10 2 2 2 4 4 4 11 11 11 2 2 4 4 8 8 9 9 9 14 14 14 18 18 18 8 8 8 14 14 14 18 18 18 8 8 8 9 9 9 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 24 24 24 25 25 25 5 5 5 17 17 17 5 5 15 15 10 10 10 29 29 29 30 30 30 6 6 31 31 32 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 9 9 9 16 16 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 6 7 23 3 14 4 8 11 2 8 11 2 8 11 2 8 11 9 19 20 9 19 20 9 19 20 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 6 21 22 6 21 22 6 21 22 15 17 15 17 15 17 5 21 22 5 21 22 5 21 22 1 7 23 1 7 23 1 7 23 16 31 32 16 31 32 16 31 32 1 6 23 1 6 23 1 6 23 15 29 30 15 29 30 15 29 30 13 33 34 13 33 34 36 37 36 37 11 33 34 11 33 34 11 33 34 1 3 1 3 1 -25.2134 -151.7293 90.1755 -175.7245 4.4038 171.6084 -70.13 54.068 58.1212 -57.7153 173.5454 -59.9956 -175.8321 55.4286 179.5904 63.7539 -64.9854 47.2487 -72.4107 170.9937 165.4536 45.7942 -70.8014 -74.4218 165.9188 49.3232 -57.1685 -179.6399 63.6638 -175.5955 61.9331 -54.7632 63.8635 -58.6079 -175.3041 47.4018 166.9051 -74.8686 168.1093 -72.3874 45.8389 -72.4342 47.0691 165.2954 -53.757 -176.3427 66.9734 60.3835 -62.2022 -178.886 -173.285 64.1293 -52.5546 58.1735 -121.9113 -55.6042 124.311 177.766 -2.3188 -48.979 73.2032 -170.4214 -162.6184 -40.4362 75.9392 72.2282 -165.5896 -49.2142 -84.5087 38.2731 163.5319 35.0054 157.7872 -76.954 154.1705 -83.0477 42.2111 88.061 -32.2097 -155.2727 -32.3069 -152.5776 84.3594 -148.7786 90.9507 -32.1123 79.9728 -38.9395 -164.4929 -159.2788 81.8089 -43.7445 -44.1775 -163.0897 71.3569 55.7924 -65.8478 176.6455 177.4183 55.7781 -61.7286 -64.9237 173.4361 55.9294 53.5853 176.8701 -65.3389 -126.3314 -3.0466 114.7443 -1.1188 179.8739 178.7897 -0.2176 -52.1426 -175.0649 67.5672 69.9537 -52.9685 -170.3364 -173.254 63.8238 -53.5441 18.2234 -161.6368 141.5288 -38.3315 -101.0225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 0 216.1479999999999 AuxInfo=1/0/N:17,12,13,15,10,14,8,7,11,6,9,16,4,5,3,2,1/CRV:1.3,9.3,12.3,15.1/rA:37OOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s5s6;s1s6s7;s4;s5;s4;s10;s6;s11s13;s1s3s14;s11;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s2;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516785 0.000000 2.237441 6.229786 0.000000 3.268545 2.386649 5.079595 0.000000 3.871714 1.450618 5.366490 1.567891 0.000000 2.411159 2.908590 3.591449 3.045354 2.562504 0.000000 2.425833 2.765726 4.588879 1.545423 2.525889 2.642457 0.000000 3.300449 2.422992 4.308943 2.565945 1.539024 1.533576 3.001833 0.000000 1.479062 3.228567 3.479836 2.596275 2.949515 1.552925 1.517671 2.601325 0.000000 4.639519 2.845684 6.551927 1.550071 2.535948 4.459504 2.510350 3.914364 3.899749 0.000000 5.199348 2.405208 6.453782 2.554133 1.528643 3.931696 3.888282 2.565652 4.442617 2.928258 0.000000 3.171979 3.760623 4.514707 1.533783 2.546833 3.617925 2.524933 3.023536 3.200091 2.534642 3.096578 0.000000 5.787290 3.449436 7.450476 2.559478 2.966358 5.357570 3.891947 4.410144 5.123574 1.531940 2.502266 3.085620 0.000000 2.376745 4.424107 2.470162 4.221013 3.869747 1.543001 3.778790 2.529057 2.413478 5.736939 5.067938 4.321077 6.589737 0.000000 6.133187 2.898192 7.636448 2.999767 2.536078 5.096439 4.362212 3.913044 5.299603 2.526067 1.506303 3.691548 1.535775 6.365794 0.000000 1.387492 5.087764 1.200631 4.149577 4.339427 2.419445 3.580423 3.295107 2.350782 5.650556 5.550427 3.882283 6.611598 1.514286 6.721280 0.000000 5.815286 3.481877 6.653707 3.647539 2.535660 4.442731 4.952177 2.917500 5.241239 4.184488 1.332883 3.790311 3.575075 5.291849 2.484638 5.876605 0.000000 3.302102 2.800307 4.483301 3.692058 2.987395 1.113579 3.169990 2.164396 2.182144 4.910790 4.322575 4.545901 5.816873 2.209086 5.396898 3.320924 4.869512 0.000000 3.331667 2.494976 5.516983 2.171621 2.849273 3.106476 1.113529 3.529901 2.137294 2.605894 4.176842 3.468804 4.037914 4.419416 4.427462 4.444823 5.358061 3.259371 0.000000 2.482473 3.819239 4.644992 2.180806 3.492427 3.529939 1.110840 3.955829 2.147867 2.827307 4.718995 2.686435 4.265650 4.402264 5.045071 3.827668 5.773443 4.135153 1.783248 0.000000 3.245546 3.376930 3.831677 2.824597 2.163342 2.182795 3.443916 1.110509 3.042877 4.234260 2.814065 2.673384 4.584059 2.592138 4.217836 3.042416 2.857582 3.063323 4.211023 4.195740 0.000000 4.267166 2.728436 5.004637 3.528992 2.183716 2.163358 3.999634 1.106714 3.518440 4.715255 2.778787 4.028001 5.006504 2.949117 4.186911 4.039414 2.787734 2.364861 4.359048 5.007528 1.768079 0.000000 2.050096 3.787430 3.908482 3.523195 3.855981 2.201772 2.167308 3.515330 1.115587 4.628160 5.381584 4.246129 5.962672 2.863371 6.150543 2.849651 6.224224 2.374348 2.347547 2.589621 4.067082 4.281836 0.000000 4.773243 3.844049 6.719337 2.188597 3.504357 5.105420 2.774754 4.740349 4.255423 1.104561 3.943553 2.757753 2.175085 6.263745 3.486774 5.925452 5.133693 5.633129 2.935045 2.639237 4.940521 5.641332 4.902214 0.000000 5.040973 2.503518 7.087121 2.177981 2.796540 4.582353 2.668377 4.205411 4.034333 1.110410 3.318374 3.485745 2.166226 6.001940 2.788868 6.081339 4.648307 4.787456 2.281135 3.118019 4.770442 4.889398 4.555875 1.774236 0.000000 4.076167 4.063894 5.095416 2.196038 2.706955 4.174375 3.483107 3.206735 4.086612 2.928469 2.694246 1.094773 2.909450 4.824772 3.319291 4.543211 3.115277 5.079355 4.332305 3.755001 2.674794 4.025095 5.174444 3.293660 3.932819 0.000000 3.567772 4.560023 4.945504 2.183969 3.499960 4.504835 2.901095 4.084318 3.781107 2.681311 3.980214 1.096148 3.289146 5.145685 4.267796 4.457498 4.726951 5.421530 3.802666 2.636603 3.738938 5.110450 4.708679 2.449143 3.696294 1.764630 0.000000 2.385093 4.167349 3.435651 2.190749 2.940373 3.171844 2.666515 2.840797 2.806666 3.486707 3.709943 1.099298 4.146614 3.523266 4.580269 2.898274 4.200860 4.227873 3.745541 2.801942 2.289445 3.872960 3.861860 3.686708 4.317658 1.777339 1.753870 0.000000 5.825888 4.223298 7.272646 2.852871 3.398407 5.666080 4.279826 4.639000 5.428347 2.179758 2.809058 2.783376 1.107236 6.712494 2.177762 6.577231 3.594250 6.293138 4.670470 4.508760 4.543524 5.288845 6.366585 2.507731 3.089598 2.353147 2.849781 3.852536 0.000000 6.722444 4.194693 8.472371 3.514471 3.967276 6.343316 4.677515 5.457499 6.016391 2.172847 3.458759 4.078071 1.106433 7.627585 2.175234 7.629867 4.486056 6.722777 4.652019 4.943364 5.683836 6.013075 6.765170 2.502344 2.486495 3.930922 4.093092 5.160455 1.768358 0.000000 3.232008 4.827729 2.785284 4.685489 4.108552 2.227277 4.562934 2.604245 3.355233 6.209420 5.041901 4.604298 6.842765 1.104821 6.461844 2.172875 4.980752 2.845146 5.248292 5.227009 2.395371 2.742005 3.931218 6.813509 6.559226 4.873240 5.512543 3.796888 6.872032 7.921231 0.000000 3.021501 5.034337 2.927344 5.119107 4.730967 2.212101 4.458660 3.420331 2.976078 6.583906 5.980782 5.354218 7.518288 1.106438 7.253412 2.161931 6.217170 2.400017 4.932229 5.058894 3.640946 3.651897 3.024524 7.101222 6.719822 5.908447 6.135638 4.566190 7.720533 8.523391 1.758001 0.000000 7.090424 3.913530 8.447686 4.007932 3.500827 6.037017 5.430817 4.732236 6.335481 3.487194 2.171042 4.457467 2.179201 7.223727 1.106399 7.595728 2.619887 6.348108 5.531087 6.071381 4.906623 4.869148 7.220380 4.329680 3.795438 3.864979 4.980918 5.348430 2.497352 2.510688 7.196209 8.137340 0.000000 6.495902 2.585289 8.144160 3.413436 2.815819 5.239392 4.514581 4.221227 5.452496 2.807587 2.140913 4.437261 2.177524 6.639488 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6.181240 6.288541 4.830145 7.865736 8.541656 1.783367 0.000000 7.055239 3.960912 8.490644 4.010245 3.513115 6.058234 5.466332 4.759355 6.373507 3.513220 2.168360 4.399073 2.202811 7.302272 1.105388 7.618877 2.630478 6.274494 5.600806 6.093796 4.970432 4.890985 7.286179 4.361911 3.838534 3.753229 4.934584 5.275521 2.495200 2.559544 7.364803 8.211724 0.000000 6.546689 2.631741 8.241913 3.446224 2.854357 5.262719 4.594268 4.269163 5.540826 2.826793 2.158186 4.438126 2.167065 6.694160 1.108614 7.196057 3.200846 5.221744 4.413994 5.347797 4.846233 4.424961 6.278735 3.832773 2.642579 4.208164 5.003856 5.290474 3.081988 2.449269 6.926338 7.443555 1.785925 0.000000 5.275387 0.991553 6.757458 3.304424 2.033917 3.273921 3.786052 2.692275 4.043480 3.703509 2.553011 4.575813 4.040206 4.675385 3.131382 5.607722 3.387759 2.868133 3.502043 4.855029 3.698197 2.572776 4.604470 4.752287 3.311328 4.710785 5.434012 4.953841 4.838966 4.699333 4.907193 5.221172 3.982796 2.683130 0.000000 5.377689 3.903176 5.900864 4.005478 2.829828 4.132501 5.128578 2.613943 5.095425 4.889525 2.159760 3.976826 4.549849 4.752510 3.539878 5.248887 1.095150 4.609126 5.648796 5.958532 2.407803 2.291571 6.101595 5.797711 5.355187 3.398972 5.024625 4.053025 4.533502 5.531441 4.357998 5.749271 3.724696 4.152579 3.704456 0.000000 6.738308 4.422299 7.552703 4.540646 3.551420 5.583351 5.945718 4.048761 6.329035 4.854835 2.139929 4.550496 3.956705 6.450374 2.755609 6.865594 1.096469 5.944436 6.336294 6.702412 3.974945 3.836105 7.343345 5.765658 5.321929 3.714707 5.406897 5.008726 3.898843 4.710889 6.169335 7.437163 2.394396 3.457198 4.188292 1.860635 0.000000 0.9287506 0.3393989 0.3154010 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= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9572 LenP2D= 32234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.10D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.741361221088 -769.769247776505 -0.027886555417 -770.033410341617 -0.264162565112 -769.911149601858 0.122260739759 -770.129210542872 -0.218060941014 -770.144847801264 -0.015637258392 -770.145510587700 -0.000662786436 -770.145682327189 -0.000171739489 -770.145688393073 -0.000006065884 -770.145989994493 -0.000301601420 -770.145990413045 -0.000000418551 -770.145990423605 -0.000000010560 -770.145990701127 -0.000000277522 -770.145990741934 -0.000000040807 -770.145990744118 -0.000000002184 -770.145990744254 -0.000000000136 -770.145990744259 -0.000000000005 -770.145990744292 -0.000000000033 -770.145990744 18 7.670612094900e+02 -4.505545805221e+03 1.613711356200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38743899e+00 -1.00498936e+00 -1.22049732e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 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 0.004391579 0.009093450 0.003065909 0.001608910 0.015060493 -0.022015035 -0.050750874 -0.005533562 0.050063744 -0.000152665 0.001800777 -0.003469094 -0.003480564 -0.007211040 0.012680249 -0.001151340 -0.004008741 -0.011572841 0.008195009 0.007721330 -0.010665818 0.002765830 0.000259016 0.011597170 -0.004264357 0.006817539 -0.012061110 0.001213190 0.002541483 -0.005258844 0.000124835 0.016328282 -0.007779633 -0.005094685 -0.002168197 0.005831942 0.005963028 0.007324506 0.002451233 -0.000805696 -0.012162883 -0.009084650 0.011348135 -0.002685939 -0.002870141 0.027394698 -0.000513480 -0.030160061 -0.000929290 -0.020242606 0.011496708 -0.000016037 0.003133863 0.005636635 -0.001623894 -0.001527426 0.004330337 -0.000428722 -0.002507036 -0.000936929 0.000044203 0.000507775 -0.002344993 0.000936708 -0.000231523 -0.001117588 0.005571811 -0.003426395 0.000233078 -0.002237008 0.001613765 0.001803419 -0.000116518 -0.001173183 0.001985133 0.003596974 -0.004162213 0.003544235 0.001102198 0.006268256 0.000414030 -0.000847751 -0.000576138 0.001597415 -0.000246962 -0.001001739 0.000176588 0.000629047 0.000170040 -0.000673254 0.000195373 0.002319853 0.001376202 -0.001760359 0.003529239 0.000485636 -0.001860830 -0.001753564 0.000911868 -0.000706959 0.003081045 0.001570668 0.002853371 -0.012593526 -0.003588659 -0.013688982 -0.003206489 -0.000108344 0.012228590 -0.000885033 0.002454794 0.050750874 0.009877140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.157413927278 -770.157504372400 -0.000090445123 -770.157497309229 0.000007063171 -770.157505305672 -0.000007996443 -770.157740388829 -0.000235083157 -770.157740768218 -0.000000379388 -770.157740715652 0.000000052566 -770.157740899486 -0.000000183834 -770.157740921146 -0.000000021660 -770.157740921840 -0.000000000694 -770.157740921972 -0.000000000132 -770.157740921965 0.000000000007 -770.157740921964 0.000000000001 -770.157740922 13 7.663126774864e+02 -4.477375215017e+03 1.600095542708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 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 -18.797180 -18.766773 -18.755586 -10.023728 -9.966826 -9.965472 -9.925473 -9.922099 -9.918600 -9.918253 -9.907707 -9.899150 -9.899062 -9.897094 -9.894637 -9.888171 -9.876361 -0.997959 -0.934576 -0.932308 -0.777693 -0.749945 -0.725375 -0.696463 -0.677729 -0.653748 -0.611062 -0.605349 -0.578488 -0.554457 -0.526875 -0.506554 -0.493521 -0.476455 -0.460071 -0.438012 -0.434118 -0.429990 -0.412445 -0.399559 -0.393497 -0.386415 -0.380264 -0.372334 -0.363458 -0.357160 -0.353671 -0.347770 -0.345711 -0.331247 -0.323276 -0.318238 -0.310532 -0.306485 -0.302480 -0.295792 -0.290862 -0.281034 -0.268889 -0.259212 -0.241860 -0.232082 -0.223544 -0.218954 -0.043528 -0.037660 0.037407 0.047258 0.076363 0.078105 0.086098 0.093093 0.100555 0.107106 0.115324 0.117219 0.118390 0.122650 0.129604 0.134990 0.138650 0.142300 0.144926 0.150746 0.158658 0.161779 0.167244 0.171075 0.178252 0.185679 0.189106 0.194054 0.197769 0.205542 0.213006 0.217636 0.219521 0.231996 0.237622 0.240809 0.248638 0.252795 0.260344 0.271288 0.279402 0.287273 0.292803 0.309665 0.310648 0.325567 0.341943 0.348086 0.350448 0.355504 0.374161 0.379726 0.381929 0.387996 0.396399 0.405639 0.408467 0.413950 0.421377 0.429277 0.437334 0.453970 0.458421 0.473829 0.481201 0.490564 0.501916 0.512774 0.517102 0.523809 0.543578 0.549541 0.562180 0.569032 0.591560 0.594807 0.612562 0.634114 0.650645 0.680349 0.701158 0.710546 0.758916 0.770086 0.793496 0.797704 0.807639 0.842110 0.852339 0.893275 0.896189 0.914380 0.923537 0.932381 0.941751 0.960942 0.967566 0.988906 0.999277 1.017454 1.027609 1.044834 1.055222 1.070279 1.075008 1.104988 1.119039 1.129682 1.143495 1.164474 1.173342 1.176848 1.198860 1.217336 1.222085 1.252152 1.270234 1.275730 1.286142 1.325737 1.347852 1.364943 1.421869 1.486095 1.494582 1.531949 1.664410 1.764727 1.813379 22.391118 22.434728 22.532566 22.562455 22.595667 22.616894 22.642427 22.656205 22.673164 22.683896 22.689292 22.702539 22.737687 22.741941 41.516953 41.558251 41.564509 29.115531 29.117687 29.116948 15.957019 15.958905 15.958668 15.957321 15.955218 15.954927 15.959018 15.955312 15.955556 15.956776 15.954908 15.957962 15.956835 15.955404 2.461146 2.567412 2.613013 1.512792 1.472363 1.447831 1.459053 1.569402 1.536215 1.400008 1.515281 1.499110 1.415710 1.496668 1.585087 1.501364 1.414652 1.275698 1.075066 1.129177 1.254494 1.416115 1.234573 1.338933 1.237470 1.186276 1.694351 1.285417 1.429123 1.224591 1.450917 1.375181 1.350120 1.405020 1.502458 1.432628 1.373197 1.457527 1.399570 1.767322 1.325661 1.727247 1.674189 2.115273 1.728628 1.693005 2.386012 2.196579 1.526101 1.418491 1.995833 1.380849 1.435472 1.127133 1.203066 1.218020 1.534354 1.273941 1.146537 1.327636 1.383271 1.311620 1.665645 1.271897 1.300679 1.348263 1.365343 1.254594 1.411473 1.247323 1.374641 1.401025 1.261197 1.209482 1.611065 1.272082 1.412466 1.391738 1.434095 1.450062 1.416841 1.420789 1.427902 1.598704 1.521952 1.661335 1.782885 1.394656 1.392864 1.658334 1.412425 1.806479 1.949307 1.768036 2.202344 1.971517 1.775700 2.113488 1.843163 2.156886 1.873084 1.844346 2.612793 2.084260 2.367993 2.107429 1.807502 1.888579 1.872702 2.346395 1.915293 2.037623 2.162460 1.937326 2.564492 1.930717 2.296112 2.266594 2.184980 2.147872 2.525054 2.177242 2.226752 1.919673 2.035293 2.024180 2.307158 2.319700 2.153573 2.144253 2.615916 2.656311 2.498598 2.689239 2.693390 2.840038 2.765913 2.792319 2.715646 2.853306 2.734553 2.933352 2.976684 2.895373 2.972399 3.074799 2.939643 3.003938 3.009823 2.963765 3.071457 2.812099 2.669898 2.663302 2.695815 2.864329 2.715710 2.818583 2.775580 2.794218 2.782582 2.787930 2.941186 2.764406 2.818437 2.898610 2.861980 2.943978 2.907867 3.193089 3.203086 3.212458 3.088305 5.033858 5.154758 5.304379 57.411544 57.405548 57.409413 57.411759 57.411686 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0.39006 0.62069 -0.57729 -0.91018 0.96720 0.87636 0.19717 -0.07661 0.03846 -0.32958 -0.04605 0.01695 0.04450 0.06611 -0.01200 0.08863 -0.10065 0.04791 -0.05834 -0.01451 -0.02064 -0.04772 0.10179 0.15016 -0.00012 -0.00050 0.03367 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13248 0.85917 0.95721 0.90776 1.11946 1.15414 1.11849 0.32927 0.32509 0.32238 1.13237 0.85940 0.94155 0.94743 1.32398 1.09542 1.00883 0.52172 0.32892 0.32098 1.13254 0.85914 0.98072 0.84208 1.04241 1.26199 1.07045 0.29214 0.43044 0.28802 1.17438 0.81390 0.72068 0.53498 0.86826 0.83536 0.86172 -0.03762 -0.06363 -0.05591 1.17450 0.81364 0.73152 0.63753 0.88835 0.91233 0.69394 -0.03136 0.09056 -0.03559 1.17431 0.81406 0.72201 0.57685 0.85479 0.84713 0.92260 -0.00448 -0.00657 0.20530 1.17425 0.81410 0.72126 0.67393 0.85936 0.89658 0.92381 0.06484 0.17151 0.19933 1.17425 0.81406 0.71718 0.68960 0.86506 0.89793 0.91312 0.08545 0.20405 0.25436 1.17451 0.81390 0.74208 0.62033 0.85991 0.91060 0.75352 0.11392 0.05573 0.06190 1.17429 0.81413 0.72096 0.65996 0.85128 0.88919 0.91891 0.06694 0.18156 0.19874 1.17447 0.81386 0.75548 0.37979 0.87867 0.87579 0.79655 -0.20844 -0.05524 0.09395 1.17421 0.81421 0.71875 0.74267 0.93750 0.92281 0.85797 0.24559 0.25030 0.14798 1.17429 0.81422 0.72185 0.64017 0.89336 0.85187 0.90983 0.15282 0.07145 0.20042 1.17424 0.81416 0.72438 0.67203 0.88658 0.91230 0.88983 0.11948 0.21691 0.17226 1.17426 0.81415 0.72135 0.67555 0.87590 0.87258 0.92517 0.14231 0.13027 0.22756 1.17468 0.81394 0.80291 0.27030 0.78103 0.80447 0.83814 0.10380 0.12969 0.10271 1.17439 0.81414 0.74450 0.67677 0.93359 0.88135 0.81386 0.28900 0.19226 0.25615 0.51486 0.23428 0.50962 0.25823 0.50955 0.26422 0.51267 0.24760 0.51376 0.25861 0.51867 0.25054 0.51448 0.27637 0.51204 0.26352 0.51211 0.25464 0.51103 0.27028 0.51136 0.22515 0.51559 0.26456 0.51477 0.27605 0.50875 0.23420 0.50643 0.23495 0.51439 0.27275 0.50982 0.27474 0.48809 0.17674 0.51592 0.25143 0.51267 0.26256 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 O O O 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 -0.225455 -0.480596 -0.199923 0.347879 0.124582 -0.105993 -0.498967 -0.615076 -0.106408 -0.475966 0.495120 -0.811988 -0.430282 -0.582163 -0.559105 0.178324 -0.776006 0.250860 0.232153 0.226232 0.239734 0.227631 0.230787 0.209154 0.224442 0.233248 0.218684 0.263493 0.219853 0.209184 0.257051 0.258617 0.212860 0.215444 0.335172 0.232656 0.224770 0.00000 1.46350283e+00 -7.02210548e-01 -1.30022846e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7199 -1.7848 -3.3049 5.2863 -116.4628 -97.5207 -104.6480 2.5298 14.7776 1.1242 -10.2523 8.6898 1.5625 2.5298 14.7776 1.1242 78.0189 -4.0132 -16.1829 -4.2194 -9.6133 -55.6587 4.6155 -6.6617 -5.0646 2.6281 -3693.8513 -1024.9529 -679.9219 -29.2724 210.6881 -9.5125 0.4077 -0.9017 21.4777 -733.6094 -718.9151 -267.9077 1.1416 1.4226 -25.7549 0 -770.1577409 2.962E-9 5.04E-5 -7.6223232,6.4606349,1.1616883,1.8808738,10.9867792,0.8357816 C01 [X(C14H20O3)] 1.4635028 -0.7022105 -1.3002285 @ 0.000119381 -0.000012565 -0.000003271 -0.000154907 -0.000030257 -0.000056951 -0.000002581 -0.000042266 -0.000003013 0.000004803 0.000105967 0.000093609 -0.000074212 -0.000011474 0.000010539 0.000119158 0.000070000 0.000035315 0.000049951 -0.000155030 0.000021078 0.000118499 0.000124709 0.000086973 -0.000048533 -0.000015863 -0.000088469 0.000025650 0.000060199 -0.000032770 0.000002914 -0.000083666 0.000045649 -0.000067021 -0.000002881 -0.000061112 0.000009105 -0.000028227 -0.000029955 -0.000025533 0.000051415 -0.000002281 0.000017368 0.000081290 -0.000000443 -0.000086418 -0.000151823 0.000008399 0.000002212 0.000099734 -0.000088565 -0.000012671 0.000035281 0.000006303 0.000044970 0.000016273 -0.000023624 0.000015795 -0.000011987 0.000016584 -0.000005299 0.000022730 -0.000002992 0.000020673 -0.000013046 -0.000049867 0.000013793 -0.000006223 0.000025358 0.000000235 0.000003998 0.000035909 -0.000015065 0.000012666 0.000048036 -0.000047073 -0.000013822 -0.000003364 -0.000014950 0.000026553 0.000017761 -0.000050538 -0.000048331 0.000009250 0.000006156 0.000008824 0.000014841 -0.000002551 -0.000010418 0.000007632 -0.000003649 -0.000007606 -0.000010394 -0.000029821 0.000032314 0.000020201 -0.000000060 0.000000508 -0.000001843 0.000025226 0.000006007 -0.000013952 0.000031154 -0.000051837 -0.000029797 -0.000011345 -0.000040368 -0.000014937 0.000025187 -0.000020774 0.000014167 216.1479999999999 AuxInfo=1/0/N:17,12,13,15,10,14,8,7,11,6,9,16,4,5,3,2,1/CRV:1.3,9.3,12.3,15.1/rA:37OOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s5s6;s1s6s7;s4;s5;s4;s10;s6;s11s13;s1s3s14;s11;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s2;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000278213 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,12,13,15,10,14,8,7,11,6,9,16,4,5,3,2,1/CRV:1.3,9.3,12.3,15.1/rA:37OOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s5s6;s1s6s7;s4;s5;s4;s10;s6;s11s13;s1s3s14;s11;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s2;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28077.inp" -scrdir="/scratch/" chk=000278213-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 000278213 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 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000336 0.000070 0.012870 0.003197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.783979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.8092477339 210 488 210 64 64 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 37 37 37 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 0 216.1479999999999 AuxInfo=1/0/N:17,12,13,15,10,14,8,7,11,6,9,16,4,5,3,2,1/CRV:1.3,9.3,12.3,15.1/rA:37OOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s5s6;s1s6s7;s4;s5;s4;s10;s6;s11s13;s1s3s14;s11;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s2;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.589378 0.000000 2.325974 6.307796 0.000000 3.303737 2.441171 5.261971 0.000000 3.843210 1.505502 5.405973 1.575009 0.000000 2.414622 2.891224 3.629881 3.066607 2.567724 0.000000 2.513124 2.846978 4.774264 1.555588 2.549004 2.627774 0.000000 3.180704 2.459990 4.231165 2.571673 1.544110 1.548681 2.988211 0.000000 1.515880 3.318629 3.570109 2.622037 2.979125 1.552170 1.530937 2.581693 0.000000 4.718154 2.863126 6.777835 1.559563 2.546650 4.455930 2.528635 3.926712 3.930685 0.000000 5.142417 2.450247 6.467140 2.554713 1.534350 3.957663 3.910063 2.595040 4.470287 2.942364 0.000000 3.211296 3.842832 4.798287 1.555815 2.574577 3.746136 2.553453 3.084565 3.260779 2.546259 3.081154 0.000000 5.844587 3.487987 7.663970 2.585647 3.006583 5.399577 3.927628 4.468311 5.177131 1.544368 2.544107 3.086308 0.000000 2.401546 4.407732 2.511386 4.326157 3.915163 1.546339 3.811666 2.558596 2.402441 5.820470 5.145164 4.587362 6.726493 0.000000 6.143158 2.946899 7.732005 3.020051 2.565797 5.128292 4.413820 3.958088 5.359208 2.549914 1.524059 3.673347 1.553996 6.455782 0.000000 1.413946 5.130857 1.241676 4.262530 4.351459 2.429128 3.683483 3.214261 2.383328 5.785308 5.552854 4.095386 6.751450 1.537346 6.783282 0.000000 5.702723 3.544944 6.576236 3.661275 2.553487 4.488061 4.976514 2.953137 5.260691 4.225323 1.359206 3.775773 3.649807 5.380124 2.525129 5.826043 0.000000 3.343993 2.645206 4.559898 3.598749 2.905893 1.102944 3.063560 2.176117 2.176589 4.758262 4.271551 4.579244 5.717797 2.218833 5.317458 3.368203 4.880895 0.000000 3.411921 2.558029 5.647762 2.174529 2.866885 3.016801 1.106404 3.495168 2.126223 2.623551 4.209910 3.489629 4.080504 4.347629 4.500944 4.489669 5.397670 3.053170 0.000000 2.625407 3.893023 4.925608 2.190058 3.510376 3.534917 1.107062 3.943466 2.158253 2.849982 4.730994 2.703952 4.292591 4.477244 5.085598 3.996190 5.785844 4.049445 1.781240 0.000000 2.996330 3.425621 3.679586 2.821339 2.178158 2.191328 3.380899 1.106324 2.943799 4.262600 2.881443 2.725843 4.680054 2.665954 4.298564 2.894222 2.937266 3.083984 4.139707 4.130034 0.000000 4.140727 2.757380 4.834218 3.533496 2.183491 2.171432 4.001890 1.108009 3.517127 4.725010 2.799364 4.072011 5.058210 2.920190 4.224561 3.902489 2.810465 2.424107 4.346729 5.006617 1.775830 0.000000 2.097916 3.909059 3.956147 3.541159 3.906755 2.192451 2.166222 3.516981 1.108312 4.650094 5.433432 4.281087 6.012829 2.773517 6.233023 2.838259 6.270777 2.407114 2.343602 2.562377 3.974164 4.317536 0.000000 4.861923 3.859044 6.995602 2.183232 3.508634 5.092233 2.760730 4.740837 4.259588 1.108209 3.956946 2.754210 2.189332 6.352737 3.514429 6.084300 5.171974 5.470031 2.921499 2.631070 4.949874 5.642393 4.880826 0.000000 5.133676 2.484024 7.274235 2.182051 2.789931 4.530175 2.699819 4.189213 4.065972 1.106541 3.322355 3.499269 2.171386 6.007626 2.817221 6.179469 4.679053 4.573928 2.322604 3.162522 4.768169 4.873340 4.595045 1.786156 0.000000 4.112067 4.141946 5.379366 2.219419 2.747850 4.344019 3.520524 3.319909 4.170026 2.917993 2.673245 1.103857 2.874369 5.150735 3.259141 4.771088 3.106442 5.153705 4.358468 3.776952 2.830553 4.113217 5.237667 3.273929 3.920044 0.000000 3.639891 4.615859 5.319052 2.185052 3.519130 4.606922 2.888694 4.135712 3.811214 2.669987 3.976828 1.105736 3.277123 5.409506 4.251121 4.714286 4.738680 5.414176 3.780559 2.611843 3.793429 5.152491 4.695824 2.415805 3.685919 1.786940 0.000000 2.418540 4.272600 3.736395 2.219570 2.968289 3.357010 2.720503 2.902181 2.898491 3.510451 3.680182 1.101396 4.151181 3.860923 4.559706 3.151347 4.147722 4.349156 3.790032 2.845806 2.296209 3.913841 3.927353 3.695143 4.349984 1.789611 1.772336 0.000000 5.880824 4.289634 7.534291 2.889588 3.462892 5.760087 4.312395 4.737214 5.490504 2.191452 2.873164 2.788329 1.106817 6.930374 2.189939 6.762047 3.695186 6.255408 4.704217 4.523283 4.688058 5.379916 6.412416 2.508334 3.093002 2.328586 2.841788 3.855192 0.000000 6.797859 4.191044 8.705749 3.537015 3.989787 6.355292 4.707218 5.497500 6.060037 2.183423 3.491194 4.091393 1.106924 7.735787 2.186251 7.773897 4.561044 6.574419 4.683921 4.975218 5.772111 6.044520 6.802526 2.536763 2.478569 3.907582 4.098702 5.177111 1.777408 0.000000 3.265176 4.823597 2.777029 4.885454 4.218304 2.242410 4.658479 2.695384 3.376402 6.390396 5.204433 5.010131 7.094537 1.101976 6.635900 2.177847 5.159713 2.825896 5.220290 5.376646 2.627777 2.710238 3.854318 7.014166 6.630840 5.366482 5.930567 4.264191 7.237708 8.141345 0.000000 2.985995 4.985578 2.959689 5.139418 4.761787 2.213677 4.370819 3.494847 2.869626 6.562847 6.068191 5.538808 7.580668 1.107301 7.320666 2.157997 6.363495 2.452673 4.729552 4.985345 3.749761 3.743559 2.805089 7.057689 6.617504 6.181240 6.288541 4.830145 7.865736 8.541656 1.783366 0.000000 7.055239 3.960912 8.490643 4.010245 3.513114 6.058234 5.466332 4.759354 6.373507 3.513220 2.168359 4.399073 2.202811 7.302271 1.105388 7.618876 2.630478 6.274494 5.600806 6.093796 4.970432 4.890985 7.286179 4.361911 3.838533 3.753228 4.934584 5.275521 2.495200 2.559544 7.364803 8.211723 0.000000 6.546690 2.631741 8.241914 3.446225 2.854357 5.262719 4.594268 4.269163 5.540826 2.826793 2.158186 4.438126 2.167065 6.694160 1.108614 7.196058 3.200846 5.221745 4.413995 5.347798 4.846233 4.424961 6.278736 3.832774 2.642579 4.208163 5.003856 5.290474 3.081988 2.449269 6.926339 7.443556 1.785925 0.000000 5.275388 0.991554 6.757458 3.304425 2.033917 3.273921 3.786052 2.692276 4.043480 3.703508 2.553011 4.575813 4.040206 4.675385 3.131382 5.607722 3.387760 2.868133 3.502043 4.855028 3.698197 2.572776 4.604471 4.752287 3.311328 4.710786 5.434012 4.953841 4.838966 4.699334 4.907193 5.221172 3.982796 2.683131 0.000000 5.377690 3.903176 5.900865 4.005478 2.829828 4.132501 5.128578 2.613944 5.095426 4.889525 2.159760 3.976827 4.549849 4.752510 3.539878 5.248888 1.095150 4.609127 5.648796 5.958532 2.407803 2.291572 6.101596 5.797711 5.355187 3.398972 5.024626 4.053025 4.533502 5.531441 4.357999 5.749272 3.724696 4.152579 3.704457 0.000000 6.738308 4.422299 7.552703 4.540646 3.551419 5.583351 5.945718 4.048761 6.329036 4.854835 2.139929 4.550496 3.956706 6.450374 2.755610 6.865594 1.096469 5.944437 6.336295 6.702412 3.974945 3.836105 7.343346 5.765659 5.321929 3.714706 5.406897 5.008726 3.898844 4.710889 6.169335 7.437163 2.394396 3.457198 4.188293 1.860634 0.000000 C14H20O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,12,13,15,10,14,8,7,11,6,9,16,4,5,3,2,1/CRV:1.3,9.3,12.3,15.1/rA:37OOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s5s6;s1s6s7;s4;s5;s4;s10;s6;s11s13;s1s3s14;s11;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s2;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9287506 0.3393989 0.3154010 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= 10153 NPrTT= 51138 LenC2= 9572 LenP2D= 32234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.10D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.765003986946 -769.754518269634 0.010485717311 -770.010218167895 -0.255699898261 -769.837676217494 0.172541950402 -770.119991717937 -0.282315500443 -770.155930255103 -0.035938537167 -770.157267979193 -0.001337724090 -770.157555347888 -0.000287368695 -770.157578989126 -0.000023641237 -770.157584190326 -0.000005201200 -770.157725935472 -0.000141745146 -770.157726363473 -0.000000428001 -770.157726349806 0.000000013667 -770.157726463245 -0.000000113439 -770.157726476541 -0.000000013296 -770.157726476792 -0.000000000251 -770.157726476955 -0.000000000163 -770.157726476948 0.000000000007 -770.157726477 18 7.663127455154e+02 -4.477375166828e+03 1.600095447102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140747. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 1.77D+02 5.66D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 3.23D+01 1.54D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 1.35D-01 3.97D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 6.66D-05 5.53D-04. 59 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 4.77D-09 4.45D-06. 4 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 2.52D-13 5.10D-08. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 3.53D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 509 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.027 -5.461 148.014 3.496 -8.644 131.035 245.740 -15.972 263.579 24.103 -30.655 251.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3152S 2018-03-25T17:09:47.000+02:00 -18.79718 -18.76677 -18.75559 -10.02373 -9.96683 -9.96547 -9.92547 -9.92210 -9.91860 -9.91825 -9.90771 -9.89915 -9.89906 -9.89709 -9.89464 -9.88817 -9.87636 -0.99796 -0.93458 -0.93231 -0.77769 -0.74995 -0.72538 -0.69646 -0.67773 -0.65375 -0.61106 -0.60535 -0.57849 -0.55446 -0.52687 -0.50656 -0.49352 -0.47645 -0.46007 -0.43801 -0.43412 -0.42999 -0.41245 -0.39956 -0.39350 -0.38642 -0.38026 -0.37233 -0.36346 -0.35716 -0.35367 -0.34777 -0.34571 -0.33125 -0.32328 -0.31824 -0.31053 -0.30649 -0.30248 -0.29579 -0.29086 -0.28103 -0.26889 -0.25921 -0.24186 -0.23208 -0.22354 -0.21895 -0.04353 -0.03766 0.03741 0.04726 0.07636 0.07810 0.08610 0.09310 0.10056 0.10710 0.11532 0.11722 0.11839 0.12265 0.12960 0.13499 0.13865 0.14230 0.14492 0.15075 0.15866 0.16178 0.16725 0.17107 0.17825 0.18568 0.18911 0.19405 0.19777 0.20554 0.21301 0.21763 0.21952 0.23200 0.23762 0.24081 0.24864 0.25279 0.26034 0.27129 0.27940 0.28728 0.29280 0.30967 0.31065 0.32556 0.34195 0.34808 0.35045 0.35551 0.37416 0.37972 0.38193 0.38800 0.39640 0.40564 0.40847 0.41395 0.42138 0.42928 0.43734 0.45398 0.45843 0.47384 0.48120 0.49057 0.50192 0.51278 0.51710 0.52382 0.54358 0.54955 0.56219 0.56903 0.59156 0.59480 0.61256 0.63411 0.65065 0.68035 0.70116 0.71054 0.75893 0.77009 0.79350 0.79770 0.80764 0.84212 0.85234 0.89328 0.89619 0.91438 0.92353 0.93238 0.94175 0.96094 0.96756 0.98891 0.99927 1.01745 1.02760 1.04483 1.05522 1.07028 1.07501 1.10499 1.11904 1.12968 1.14350 1.16447 1.17334 1.17685 1.19886 1.21733 1.22209 1.25216 1.27023 1.27573 1.28613 1.32574 1.34785 1.36494 1.42187 1.48609 1.49458 1.53195 1.66441 1.76473 1.81338 22.39112 22.43473 22.53257 22.56245 22.59567 22.61689 22.64243 22.65620 22.67316 22.68390 22.68929 22.70254 22.73769 22.74194 41.51695 41.55825 41.56451 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 O O O 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 -0.225467 -0.480611 -0.199927 0.347755 0.124495 -0.106058 -0.498753 -0.615004 -0.106431 -0.475943 0.495217 -0.811970 -0.430289 -0.582181 -0.559136 0.178345 -0.775961 0.250876 0.232092 0.226210 0.239721 0.227620 0.230796 0.209156 0.224442 0.233239 0.218679 0.263484 0.219850 0.209183 0.257051 0.258622 0.212861 0.215442 0.335176 0.232655 0.224763 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 O O O C C C C C C C C C C C C C C -0.225467 -0.145435 -0.199927 0.347755 0.124495 0.144818 -0.040451 -0.147663 0.124364 -0.042345 0.495217 -0.096567 -0.001256 -0.066507 -0.130834 0.178345 -0.318543 0.00000 1.45051778e+00 7.40180043e-01 1.29372087e+00 1.68026828e+02 -5.46098609e+00 1.48013596e+02 3.49562007e+00 -8.64383257e+00 1.31035068e+02 -21.9748 -11.2029 -0.0011 -0.0008 -0.0004 5.1914 65.9286 72.0562 120.6135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.8464 72.0096 120.5882 140.6136 173.1997 178.4315 189.7388 230.6058 243.2930 277.2739 295.6386 309.8248 323.7920 341.7752 352.2740 368.7369 404.7286 407.1756 445.1788 473.7298 490.0929 513.7273 520.8946 545.0908 607.3228 614.0964 653.7921 678.3731 693.6766 726.6156 769.4152 794.4028 818.0570 843.2281 846.7905 861.9954 874.0850 892.6610 916.2628 930.2038 939.2422 942.4810 969.7703 996.5394 1007.9149 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