Gaussian 09 GINC-KIMIK2024 CBGUSER 000118776 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:16,18,15,14,13,12,10,8,6,4,3,5,7,9,11,17,2,1/CRV:5.3,6.3,16.3,17.1/rA:48OO1CCCCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s13;s14;s15;s1s2;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-903.inp" -scrdir="/scratch/" chk=000118776.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 000118776 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 11 17 17 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 35 36 13 37 14 38 15 39 40 16 41 42 43 44 45 18 46 47 48 1.4685 1.3763 1.2087 1.5347 1.5346 1.1072 1.1072 1.5347 1.1072 1.1072 1.5346 1.1074 1.1074 1.5342 1.1072 1.1071 1.5326 1.1078 1.1078 1.5366 1.1075 1.107 1.5242 1.1089 1.1089 1.5002 1.1104 1.1085 1.1029 1.1028 1.3363 1.0898 1.5001 1.0901 1.5373 1.111 1.1087 1.5267 1.1078 1.1077 1.0957 1.0972 1.0949 1.4891 1.1013 1.1009 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 11 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 1 1 1 9 9 35 10 10 13 12 12 14 13 13 13 15 15 39 14 14 14 16 16 41 15 15 15 43 43 44 1 1 2 17 17 17 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 17 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 13 37 37 14 38 38 15 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 2 18 18 46 47 48 47 48 48 116.902 111.3835 109.8409 109.8446 109.9177 109.9203 105.782 111.4179 109.8984 109.8991 109.8571 109.8387 105.7755 111.36 109.8671 109.8645 109.9156 109.9147 105.7678 111.3772 109.8652 109.8904 109.8822 109.891 105.7833 111.1834 109.7975 109.7989 110.021 110.0216 105.8822 111.4467 110.0813 109.9917 109.488 109.9008 105.7755 110.8173 110.6951 110.6943 109.6644 109.6577 105.1615 111.1953 110.0239 109.7315 108.9982 111.271 105.4611 103.4089 107.8844 107.8399 113.7325 113.7318 109.7406 123.3696 114.7389 121.8897 123.3369 121.8726 114.7881 112.4172 108.6465 111.1482 109.4192 109.4927 105.4672 112.3199 109.1717 109.8784 109.6752 109.7606 105.826 111.5896 111.1978 111.3967 107.0712 107.6718 107.6993 121.6379 109.1686 129.1935 111.468 110.8832 111.4892 108.1221 106.553 108.1364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 33 33 34 34 10 10 37 37 12 12 12 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 9 35 36 2 18 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 13 37 13 37 13 37 14 38 14 38 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 179.6325 58.8565 -59.6131 -0.0258 179.9746 179.9977 -57.9955 58.0135 57.9766 179.9835 -64.0075 -57.9755 64.0314 -179.9597 179.9999 57.9793 -57.9823 -58.0236 179.9558 63.9942 58.0168 -64.0038 -179.9654 -179.9555 -57.9669 58.0274 58.0138 -179.9976 -64.0033 -57.9364 64.0522 -179.9535 179.9963 58.0081 -58.0138 -58.0111 -179.9993 63.9788 58.0076 -63.9806 179.9975 -179.9456 58.3699 -57.7995 58.0756 -63.6089 -179.7783 -57.9288 -179.6133 64.2173 179.9757 58.0732 -58.1308 -58.1661 179.9314 63.7275 58.1153 -63.7873 -179.9912 -179.8491 59.2907 -56.3133 -57.8212 -178.6814 65.7146 57.9523 -62.9079 -178.5119 179.8524 -63.4245 63.1829 -57.6436 59.0795 -174.3131 57.3539 174.077 -59.3156 127.2994 -53.1716 -111.2394 68.2896 4.6469 -175.8241 178.21 -1.2 -1.2862 179.3038 137.2464 -101.5031 14.1118 -43.3055 77.945 -166.4401 -68.346 169.7793 54.138 170.8466 48.9718 -66.6694 55.7115 -66.1632 178.1955 -61.9337 57.5445 177.6893 59.6538 179.132 -60.7232 175.5156 -65.0061 55.1386 -59.8318 179.6527 59.1046 120.1687 -0.3469 -120.8949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 288 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 9809 LenP2D= 30243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.23D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00276 0.00292 0.00307 0.00309 0.00310 0.00330 0.00330 0.00338 0.00402 0.00446 0.00690 0.00786 0.00910 0.01648 0.01724 0.02011 0.03196 0.03411 0.03418 0.03427 0.03446 0.03463 0.03473 0.03596 0.03652 0.04028 0.04073 0.04307 0.04771 0.04772 0.04774 0.04776 0.04784 0.04797 0.04825 0.04856 0.05318 0.05425 0.05465 0.05509 0.05574 0.05656 0.07511 0.07553 0.08110 0.08339 0.08352 0.08402 0.08413 0.08427 0.08432 0.08442 0.09458 0.09496 0.11098 0.12095 0.12220 0.12231 0.12261 0.12266 0.12277 0.12288 0.12329 0.12876 0.12940 0.13530 0.14986 0.15969 0.15996 0.16002 0.16005 0.16032 0.16049 0.16550 0.21383 0.21591 0.21901 0.21905 0.21909 0.21911 0.21915 0.21943 0.21972 0.22012 0.22059 0.22107 0.23593 0.24299 0.25738 0.26197 0.28685 0.28817 0.28996 0.28999 0.29000 0.29025 0.29054 0.29714 0.29812 0.31257 0.32376 0.32522 0.32574 0.32674 0.32715 0.32733 0.32759 0.32828 0.32833 0.32835 0.32846 0.32872 0.32881 0.32885 0.32894 0.32897 0.32899 0.32903 0.32911 0.32922 0.33102 0.33181 0.33369 0.33433 0.33541 0.33566 0.33597 0.33743 0.34034 0.34204 0.34309 0.34749 0.34833 0.37617 0.49375 0.58661 0.91165 RFO step: Lambda=-4.82657374D-08. 1 2 3 0.00194396 0.00000175 0.00000000 0.00000106 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.82482 2.64357 2.36638 2.92030 2.91971 2.09799 2.09808 2.91997 2.09799 2.09783 2.92007 2.09750 2.09755 2.91961 2.09806 2.09857 2.92301 2.09747 2.09760 2.93359 2.09508 2.09753 2.88813 2.09208 2.09209 2.86223 2.10043 2.09425 2.09022 2.09014 2.56833 2.08421 2.86362 2.08492 2.93946 2.09910 2.09443 2.91707 2.09431 2.09612 2.09124 2.08849 2.08949 2.86142 2.08587 2.07743 2.08578 2.02545 1.97806 1.90626 1.90680 1.90743 1.90717 1.85401 1.97605 1.90740 1.90804 1.90704 1.90728 1.85405 1.97498 1.90790 1.90750 1.90720 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-0.00031 -0.00023 -0.00025 0.00016 0.00010 0.00011 0.00009 0.00003 0.00004 0.00012 0.00007 0.00008 0.00037 0.00027 0.00032 0.00030 0.00021 0.00026 0.00032 0.00022 0.00027 -0.00019 -0.00017 -0.00016 -0.00015 -0.00013 -0.00012 -0.00016 -0.00014 -0.00012 -0.00026 -0.00023 -0.00020 -0.00017 -0.00014 -0.00011 -0.00022 -0.00019 -0.00016 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 0.00000 -0.00001 -0.00003 0.00075 0.00065 0.00061 0.00070 0.00059 0.00056 0.00071 0.00061 0.00058 -0.00004 -0.00002 -0.00009 -0.00002 0.00000 -0.00008 -0.00005 -0.00003 -0.00011 0.00184 0.00151 0.00195 0.00162 0.00192 0.00159 -0.00018 -0.00014 0.00015 0.00020 -0.00036 -0.00031 -0.00024 -0.00040 -0.00035 -0.00028 -0.00067 -0.00062 -0.00062 -0.00070 -0.00064 -0.00064 -0.00076 -0.00071 -0.00071 -0.00053 -0.00059 -0.00057 -0.00060 -0.00065 -0.00063 -0.00055 -0.00060 -0.00058 -0.00012 -0.00013 -0.00016 -0.00015 -0.00015 -0.00018 -0.00011 0.00025 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00008 0.00001 0.00000 -0.00009 0.00001 0.00000 0.00007 0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00005 0.00001 0.00006 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00005 -0.00002 0.00003 -0.00003 0.00004 0.00002 0.00004 0.00000 -0.00003 0.00004 -0.00007 0.00001 0.00003 0.00002 -0.00004 0.00001 -0.00003 0.00001 -0.00008 -0.00004 0.00007 -0.00001 0.00006 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00006 -0.00002 0.00008 -0.00008 -0.00001 -0.00005 0.00004 0.00002 0.00007 0.00002 0.00003 -0.00003 -0.00008 -0.00002 -0.00007 0.00013 -0.00002 0.00006 -0.00008 -0.00002 -0.00003 0.00006 0.00007 -0.00004 -0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00006 -0.00006 0.00000 -0.00019 0.00008 0.00003 0.00012 -0.00007 0.00005 -0.00013 -0.00001 0.00003 0.00003 0.00010 0.00000 -0.00002 -0.00009 0.00009 0.00000 0.00000 0.00002 -0.00004 -0.00012 0.00015 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-0.00083 -0.00080 -0.00019 -0.00018 -0.00022 -0.00016 -0.00015 -0.00019 2.82470 2.64382 2.36631 2.92030 2.91970 2.09799 2.09808 2.91998 2.09799 2.09784 2.92010 2.09750 2.09755 2.91960 2.09805 2.09856 2.92292 2.09748 2.09761 2.93350 2.09509 2.09753 2.88820 2.09209 2.09210 2.86228 2.10044 2.09425 2.09023 2.09015 2.56833 2.08424 2.86367 2.08493 2.93952 2.09906 2.09443 2.91707 2.09430 2.09612 2.09126 2.08849 2.08949 2.86141 2.08586 2.07743 2.08577 2.02538 1.97802 1.90625 1.90683 1.90740 1.90721 1.85404 1.97609 1.90740 1.90801 1.90708 1.90721 1.85406 1.97501 1.90792 1.90746 1.90721 1.90754 1.85484 1.97866 1.90734 1.90693 1.90659 1.90660 1.85356 1.96837 1.90546 1.90588 1.91266 1.91262 1.85541 1.96944 1.91586 1.90904 1.90396 1.90602 1.85606 1.94936 1.91794 1.91777 1.90568 1.90564 1.86547 1.97476 1.88600 1.91168 1.91265 1.91534 1.85969 1.87046 1.89286 1.89348 1.95994 1.96000 1.88514 2.18851 2.02390 2.07076 2.19247 2.07039 2.02032 1.97836 1.90526 1.91495 1.88887 1.90991 1.86277 1.97570 1.89985 1.90182 1.91280 1.91263 1.85724 1.93508 1.93561 1.94280 1.87691 1.88264 1.88841 2.14704 1.92730 2.20885 1.92223 1.91436 1.92248 1.91590 1.87207 1.91642 -3.13630 1.02724 -1.01622 -0.00026 3.14114 -3.14015 -1.01009 1.01237 1.01210 -3.14103 -1.11856 -1.00903 1.12103 -3.13969 -3.13974 1.01358 -1.00979 -1.00945 -3.13931 1.12050 1.01254 -1.11732 -3.14070 -3.14013 -1.00900 1.01222 1.01282 -3.13924 -1.11802 -1.00902 1.12211 -3.13985 3.13994 1.00937 -1.01243 -1.01299 3.13963 1.11782 1.01004 -1.12053 3.14085 -3.13992 1.01566 -1.01456 1.01172 -1.11589 3.13708 -1.00890 -3.13651 1.11646 3.13981 1.02210 -1.02585 -1.01688 -3.13458 1.10066 1.01280 -1.10491 3.13033 3.09450 0.97351 -1.04580 -1.05439 3.10781 1.08850 0.96744 -1.15356 3.11032 3.13691 -1.06940 1.05925 -1.02148 1.05539 -3.09915 1.01237 3.08924 -1.06530 2.12881 -1.00913 -2.04844 1.09681 -0.01204 3.13321 3.13279 -0.00405 -0.01255 3.13380 2.15707 -2.01936 0.01627 -0.98915 1.11760 -3.12996 -1.15306 2.99847 0.97979 3.01413 0.88247 -1.13620 0.99053 -1.14113 3.12338 -1.06979 1.01408 3.11757 1.05462 3.13849 -1.04120 3.08658 -1.11273 0.99076 -1.03635 3.13637 1.02509 2.10504 -0.00542 -2.11670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000009 0.008534 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.525548e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 11 17 17 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 35 36 13 37 14 38 15 39 40 16 41 42 43 44 45 18 46 47 48 1.4948 1.3989 1.2522 1.5454 1.545 1.1102 1.1103 1.5452 1.1102 1.1101 1.5452 1.1099 1.11 1.545 1.1102 1.1105 1.5468 1.1099 1.11 1.5524 1.1087 1.11 1.5283 1.1071 1.1071 1.5146 1.1115 1.1082 1.1061 1.1061 1.3591 1.1029 1.5154 1.1033 1.5555 1.1108 1.1083 1.5436 1.1083 1.1092 1.1066 1.1052 1.1057 1.5142 1.1038 1.0993 1.1037 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 11 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 1 1 1 9 9 35 10 10 13 12 12 14 13 13 13 15 15 39 14 14 14 16 16 41 15 15 15 43 43 44 1 1 2 17 17 17 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 17 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 13 37 37 14 38 38 15 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 2 18 18 46 47 48 47 48 48 116.0498 113.3347 109.2208 109.2516 109.2875 109.2728 106.2272 113.2196 109.2858 109.3228 109.2653 109.2791 106.2294 113.1582 109.3144 109.2918 109.2748 109.2955 106.2742 113.3734 109.285 109.2549 109.2404 109.2367 106.2 112.7805 109.1755 109.199 109.5872 109.582 106.3081 112.8364 109.775 109.3807 109.0914 109.2046 106.3429 111.6861 109.8886 109.8785 109.1895 109.1897 106.8846 113.1492 108.0525 109.5321 109.5832 109.7452 106.5535 107.1715 108.4491 108.4841 112.2985 112.3019 108.0112 125.3913 115.9622 118.6461 125.6158 118.628 115.7557 113.3627 109.1588 109.7168 108.2172 109.4341 106.7261 113.2068 108.8543 108.9648 109.5935 109.58 106.4121 110.8727 110.9075 111.3088 107.5388 107.8674 108.197 123.0182 110.4326 126.5492 110.1398 109.6835 110.1536 109.7718 107.2591 109.8003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 11 11 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 33 33 34 34 10 10 37 37 12 12 12 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 11 11 11 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 9 35 36 2 18 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 13 37 13 37 13 37 14 38 14 38 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 -179.7038 58.8473 -58.2309 -0.0124 179.9751 -179.8829 -57.8447 58.0343 58.019 -179.9427 -64.0638 -57.7814 64.2569 -179.8642 -179.8946 58.0761 -57.8551 -57.8337 -179.863 64.2058 58.0156 -64.0136 -179.9449 -179.9387 -57.8281 57.9773 58.0116 -179.8778 -64.0725 -57.8315 64.2791 -179.9155 179.9304 57.8568 -57.9858 -58.0181 179.9083 64.0657 57.893 -64.1806 179.9768 -179.8775 58.2159 -58.1086 57.987 -63.9195 179.7559 -57.7834 -179.69 63.9855 179.9037 58.5695 -58.7687 -58.2548 -179.589 63.0728 58.0359 -63.2983 179.3635 177.255 55.7379 -59.9573 -60.454 178.029 62.3338 55.3867 -66.1304 178.1744 179.7433 -61.2625 60.7041 -58.5182 60.476 -177.5574 58.0173 177.0115 -61.0219 121.8777 -57.8989 -117.4705 62.7529 -0.7918 179.4317 179.4933 -0.2189 -0.7356 179.5522 123.7322 -115.5649 1.0608 -56.5483 64.1546 -179.2197 -66.0145 171.8473 56.1861 172.7519 50.6137 -65.0475 56.8132 -65.3249 179.0139 -61.2517 58.1493 178.6691 60.4729 179.8738 -59.6064 176.8915 -63.7075 56.8123 -59.3679 179.7111 58.7458 120.6191 -0.302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:16,18,15,14,13,12,10,8,6,4,3,5,7,9,11,17,2,1/CRV:5.3,6.3,16.3,17.1/rA:48OO1CCCCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s13;s14;s15;s1s2;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258362 0.000000 6.222139 7.678971 0.000000 7.413001 9.051495 1.534651 0.000000 4.878200 6.569481 1.534615 2.535266 0.000000 8.735393 10.206792 2.535858 1.534703 3.900429 0.000000 3.740425 5.160053 2.534870 3.899776 1.534601 5.070728 0.000000 9.947607 11.556424 3.899945 2.534851 5.070116 1.534175 6.396382 0.000000 2.349003 4.157544 3.895922 5.065819 2.530554 6.393024 1.532618 7.600669 0.000000 11.260332 12.739509 5.073359 3.902212 6.399357 2.537501 7.608229 1.536641 8.913570 0.000000 1.468467 2.689382 5.051347 6.377983 3.881435 7.587205 2.516477 8.896174 1.524239 10.124706 0.000000 12.453303 14.041636 6.365812 5.040576 7.575837 3.867744 8.884312 2.505743 10.106390 1.500188 11.391678 0.000000 13.472577 15.036976 7.384899 6.096117 8.611460 4.895186 9.897067 3.608936 11.131170 2.498339 12.400154 1.336326 0.000000 14.728717 16.373214 8.729064 7.363365 9.877326 6.266753 11.223164 4.871546 12.395141 3.898033 13.713930 2.497878 1.500101 0.000000 15.315133 16.987320 9.465319 8.108782 10.545892 7.109537 11.894381 5.756729 13.015704 4.933955 14.342087 3.681351 2.524333 1.537255 0.000000 14.566892 16.331984 9.011407 7.620796 9.929714 6.862881 11.320356 5.513620 12.322969 5.083235 13.691817 3.964324 3.115075 2.544918 1.526705 0.000000 1.376265 1.208693 7.443182 8.703598 6.171789 9.975027 4.916436 11.236596 3.649716 12.510098 2.424741 13.740785 14.752665 16.034361 16.621521 15.888259 0.000000 2.336124 2.439941 8.546472 9.689004 7.164086 11.046852 6.076464 12.217711 4.654724 13.561918 3.711662 14.720111 15.739501 16.962672 17.511278 16.691681 1.489130 0.000000 6.422995 7.699777 1.107226 2.175903 2.176856 2.766426 2.766790 4.193381 4.191540 5.192299 5.172131 6.547679 7.424543 8.827213 9.457965 9.021436 7.569098 8.742947 0.000000 6.423911 7.696548 1.107212 2.175941 2.176879 2.766469 2.766771 4.193900 4.191582 5.192264 5.171938 6.548954 7.634085 9.000370 9.874294 9.566378 7.568115 8.743316 1.765991 0.000000 7.485619 9.232298 2.176594 1.107164 2.766731 2.176110 4.194368 2.765888 5.185390 4.195623 6.562278 5.162635 6.337739 7.488947 8.335355 7.841165 8.802677 9.700847 3.093335 2.539857 0.000000 7.485013 9.235110 2.176650 1.107226 2.766911 2.175921 4.194501 2.765011 5.185539 4.195502 6.562567 5.160893 6.083588 7.279831 7.837640 7.166215 8.803682 9.700708 2.539693 3.093418 1.765876 0.000000 4.987882 6.816506 2.176315 2.766188 1.107369 4.194253 2.176923 5.189271 2.762085 6.582204 4.177381 7.657407 8.784009 9.971136 10.720948 10.099699 6.310794 7.180140 3.093900 2.540407 2.535142 3.089784 0.000000 4.986723 6.820133 2.176292 2.766178 1.107381 4.194206 2.176922 5.188859 2.762049 6.582218 4.177610 7.656320 8.602514 9.815124 10.338768 9.585135 6.311979 7.179719 2.540281 3.093900 3.089537 2.535295 1.766073 0.000000 8.878818 10.221599 2.766722 2.176226 4.194422 1.107180 5.189893 2.175981 6.576675 2.769171 7.667373 4.161648 4.956175 6.404060 7.101046 6.877313 10.068519 11.198759 2.534856 3.089263 3.093180 2.539480 4.735367 4.393763 0.000000 8.880369 10.220196 2.767567 2.176495 4.195162 1.107107 5.190828 2.176039 6.577553 2.768110 7.668214 4.162557 5.263835 6.639596 7.645715 7.576986 10.068724 11.199915 3.090246 2.535863 2.539729 3.093232 4.394379 4.735967 1.765885 0.000000 4.066100 5.191538 2.765035 4.192740 2.175756 5.188919 1.107832 6.578462 2.176878 7.687157 2.751186 9.014617 9.925707 11.298706 11.887456 11.327198 5.105532 6.350266 2.534114 3.089326 4.734621 4.392640 3.093777 2.539452 5.068970 5.369093 0.000000 4.067471 5.186716 2.765100 4.192791 2.175771 5.189008 1.107829 6.578835 2.176884 7.687197 2.750789 9.015591 10.083646 11.434700 12.221732 11.766365 5.104012 6.350689 3.089474 2.534172 4.392614 4.734798 2.539464 3.093791 5.368165 5.070035 1.768134 0.000000 10.007043 11.705802 4.199181 2.772191 5.195659 2.178754 6.585372 1.107481 7.686672 2.173305 9.034661 2.736078 3.582587 4.739685 5.363066 4.861946 11.319745 12.232786 4.396674 4.739696 3.096183 2.540168 5.375328 5.075460 2.540032 3.095248 6.711937 6.941774 0.000000 10.001646 11.698908 4.194932 2.766049 5.189615 2.177211 6.580479 1.106952 7.680739 2.178214 9.029414 2.743324 4.003307 5.058614 6.070138 5.811800 11.313482 12.226726 4.735355 4.395508 2.534671 3.086638 5.069810 5.367167 3.093965 2.542581 6.936696 6.709041 1.765910 0.000000 2.557851 4.529436 4.203746 5.198185 2.774750 6.589860 2.186272 7.693639 1.108901 9.059117 2.165762 10.180650 11.277891 12.482403 13.169596 12.471048 3.869257 4.666284 4.745283 4.405529 5.078544 5.376124 2.543408 3.094907 6.947191 6.720488 3.102651 2.552078 7.821213 7.613200 0.000000 2.555274 4.534265 4.204009 5.198638 2.775208 6.590177 2.186286 7.693818 1.108933 9.059504 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7.802833 7.052393 8.976224 9.982309 2.534928 3.095954 1.775907 0.000000 5.121123 6.935979 2.180268 2.812600 1.109950 4.253079 2.179925 5.285158 2.802078 6.693075 4.219577 7.801235 8.931608 10.146474 10.697889 9.923361 6.445415 7.416124 3.095778 2.534893 2.584269 3.138565 0.000000 5.118946 6.933495 2.179994 2.810525 1.109976 4.252774 2.180213 5.283416 2.801427 6.693208 4.220303 7.815537 8.760413 10.007282 10.351603 9.518362 6.442213 7.411320 2.536069 3.095505 3.132818 2.584246 1.776103 0.000000 9.060014 10.336726 2.808251 2.180226 4.251398 1.110243 5.276084 2.179482 6.682011 2.805807 7.781578 4.231643 5.065353 6.535200 7.192641 6.941972 10.221615 11.443386 2.579091 3.128957 3.095667 2.536559 4.787036 4.446333 0.000000 9.061367 10.340025 2.809052 2.180037 4.250550 1.110514 5.276790 2.179637 6.682141 2.804247 7.782091 4.202520 5.353722 6.743493 7.679144 7.483020 10.224329 11.446510 3.133235 2.578347 2.534681 3.095684 4.443435 4.786083 1.775905 0.000000 4.139638 5.223095 2.805315 4.247599 2.178626 5.274131 1.109934 6.682775 2.185318 7.813825 2.777783 9.175564 10.113760 11.511526 11.998750 11.385872 5.152295 6.461592 2.575178 3.129624 4.783513 4.441475 3.094295 2.534312 5.154263 5.453161 0.000000 4.141257 5.225772 2.806725 4.249789 2.178983 5.275518 1.110005 6.685071 2.185303 7.814827 2.775995 9.164347 10.263403 11.633626 12.299550 11.727169 5.155354 6.465942 3.129392 2.577982 4.444120 4.785886 2.533595 3.094785 5.452242 5.156328 1.776507 0.000000 10.240229 11.890808 4.262064 2.820984 5.294445 2.185216 6.699109 1.108667 7.830452 2.182868 9.180904 2.810790 3.626660 4.830100 5.281215 4.710423 11.541215 12.568096 4.452297 4.793641 3.144597 2.593944 5.476494 5.178185 2.539923 3.098584 6.817873 7.047901 0.000000 10.234220 11.886429 4.255945 2.814478 5.286780 2.181092 6.692597 1.109962 7.823419 2.185299 9.174139 2.773936 4.026370 5.115731 5.933512 5.482679 11.536366 12.563727 4.788558 4.447313 2.587583 3.137377 5.171842 5.466050 3.095955 2.535247 7.039735 6.814526 1.775863 0.000000 2.649289 4.643665 4.257485 5.287722 2.815283 6.693917 2.187073 7.831961 1.107081 9.212162 2.161878 10.368228 11.471914 12.704097 13.194927 12.358049 3.977286 4.860372 4.790943 4.450761 5.170520 5.468198 2.586257 3.136579 7.044528 6.816468 3.102230 2.543240 7.966161 7.758095 0.000000 2.645100 4.637948 4.257638 5.287767 2.816692 6.694228 2.186948 7.831830 1.107088 9.212846 2.161886 10.379982 11.339905 12.594278 12.916887 12.036773 3.971168 4.853045 4.448956 4.792358 5.467427 5.171325 3.140282 2.587089 6.817333 7.044995 2.541631 3.102147 7.765258 7.958919 1.778547 0.000000 11.559521 12.863650 5.236030 4.219370 6.648449 2.771682 7.774302 2.171351 9.156162 1.111499 10.298077 2.158257 3.247553 4.576735 5.769011 5.974457 12.743170 13.946044 5.410082 5.112224 4.421022 4.760240 6.779407 7.005634 3.088038 2.534055 7.889111 7.690129 3.087492 2.536811 9.262082 9.429408 0.000000 11.617321 12.926984 5.296293 4.266931 6.703788 2.827079 7.835841 2.188259 9.213728 1.108230 10.360280 2.157877 2.676993 4.192081 5.032895 5.216381 12.802696 14.001677 5.176494 5.475039 4.801381 4.455766 7.057667 6.827467 2.597433 3.153665 7.751665 7.956426 2.529033 3.100504 9.484478 9.314489 1.779187 0.000000 2.122369 2.701760 5.307671 6.713975 4.274534 7.849175 2.836738 9.230501 2.200476 10.408401 1.106096 11.741685 12.825272 14.182680 14.775864 14.109555 2.713630 4.105815 5.488529 5.190895 6.836156 7.065990 4.460618 4.805866 7.970925 7.769232 3.166954 2.612955 9.500105 9.324319 2.535917 3.102035 10.303075 10.520793 0.000000 2.122788 2.694030 5.303181 6.710332 4.272581 7.844747 2.832347 9.226370 2.200485 10.404269 1.106052 11.747905 12.702279 14.079860 14.523089 13.824555 2.709699 4.103522 5.185149 5.483102 7.061970 6.834446 4.803585 4.462746 7.764237 7.966534 2.609976 3.157367 9.327732 9.489696 3.102172 2.539455 10.449539 10.361633 1.789793 0.000000 12.872890 14.478691 6.756485 5.355903 7.898828 4.315681 9.273104 2.883878 10.454124 2.230056 11.783172 1.102917 2.121508 2.782891 3.964516 4.026784 14.166456 15.209076 7.106513 6.868101 5.236569 5.544342 7.820650 8.028895 4.847133 4.490163 9.527384 9.353377 3.210807 2.649315 10.406861 10.565709 2.597314 3.124992 11.909315 12.045477 0.000000 13.766214 15.185605 7.536052 6.330008 8.829626 5.058680 10.064339 3.937247 11.359055 2.777722 12.579145 2.121622 1.103292 2.228581 2.877966 3.563011 14.993932 16.126310 7.422826 7.822462 6.734138 6.263630 9.125929 8.784195 4.890733 5.479574 9.975920 10.279224 3.818419 4.553931 11.601517 11.334980 3.513063 2.434280 12.819082 12.572155 3.096537 0.000000 15.890994 17.404587 9.643163 8.314903 10.890576 7.086628 12.209120 5.744754 13.461560 4.561318 14.745563 3.233969 2.152917 1.110797 2.175717 3.521559 17.159790 18.246985 9.706085 9.827585 8.455956 8.312812 11.000987 10.890772 7.174025 7.338187 12.254906 12.353947 5.730037 5.941546 13.562270 13.473872 4.989032 4.674375 14.931807 14.846740 3.497835 2.597261 0.000000 15.059769 16.722824 8.983349 7.539451 10.089126 6.515359 11.500957 5.024258 12.644510 4.195809 14.007652 2.681530 2.158230 1.108325 2.189788 2.809921 16.375498 17.376851 9.225076 9.201294 7.484934 7.512998 10.051059 10.070719 6.847065 6.814526 11.686780 11.670623 4.973631 4.936469 12.625936 12.643059 4.694298 4.671601 14.209753 14.221513 2.441638 3.124108 1.780697 0.000000 16.504747 18.202329 10.567574 9.132378 11.613634 8.180084 13.029256 6.729386 14.122873 5.966004 15.496551 4.596339 3.499533 2.182200 1.108261 2.181395 17.825367 18.784209 10.641373 10.967090 9.241778 8.851795 11.702849 11.395946 8.278070 8.692103 13.085083 13.353990 6.332878 6.872233 14.207932 13.957475 6.690312 6.070525 15.832389 15.603275 4.732127 3.852053 2.433215 2.546862 0.000000 15.547774 17.137601 9.587025 8.254160 10.692440 7.240632 12.029626 5.940046 13.177487 5.132397 14.486780 4.048526 2.783202 2.184350 1.109219 2.181935 16.827156 17.840884 9.503815 10.037944 8.561379 7.927147 10.934209 10.443990 7.133069 7.830478 11.959351 12.390659 5.466102 6.355515 13.385489 12.988849 5.966483 4.949732 14.851554 14.489043 4.580999 2.646778 2.530228 3.099248 1.775746 0.000000 14.685760 16.550467 9.111951 7.593856 9.932216 6.982754 11.430083 5.482888 12.359301 5.289728 13.809931 4.042261 3.577800 2.863225 2.196539 1.106639 16.048881 16.892501 9.357530 9.608859 7.530381 7.206655 9.887136 9.640462 7.303559 7.620973 11.622786 11.828693 4.924542 5.390492 12.335143 12.140248 6.140595 5.677265 14.198030 14.025654 3.876814 4.236143 3.823954 2.636593 2.535618 3.107085 0.000000 13.562487 15.332406 7.906777 6.461748 8.792919 5.802190 10.232667 4.422654 11.225716 4.273607 12.625692 3.351989 2.838084 2.838928 2.195880 1.105181 14.893830 15.799985 7.996225 8.483642 6.626442 5.989273 8.917945 8.453158 5.927050 6.568338 10.297911 10.683374 3.690029 4.656242 11.335520 10.975013 5.289994 4.411047 13.052264 12.735672 3.636013 3.146470 3.868853 3.143165 3.105886 2.556803 1.784153 0.000000 15.078056 16.900469 9.622197 8.185210 10.430178 7.584159 11.874491 6.211916 12.793917 5.995415 14.207718 4.930328 4.146756 3.548948 2.201353 1.105711 16.415948 17.256999 9.686332 10.242501 8.326574 7.631729 10.544958 10.003086 7.668947 8.358710 11.922473 12.381183 5.454350 6.393443 12.899217 12.461655 6.975752 6.070445 14.690474 14.302981 5.117966 4.374008 4.358775 3.833331 2.536127 2.518748 1.788322 1.790881 0.000000 2.661744 3.180767 8.830973 9.953397 7.409580 11.349035 6.366234 12.513929 4.910311 13.892879 4.078780 15.065685 16.037603 17.274267 17.548249 16.586333 2.159188 1.103794 8.958596 9.138832 10.020100 9.858131 7.497423 7.277976 11.448103 11.588411 6.545831 6.787813 12.449931 12.571966 5.032957 4.699976 14.046404 13.986622 4.650792 4.292954 15.203563 16.024036 18.168061 17.290103 18.573303 17.615744 16.650671 15.540980 16.929971 0.000000 3.336776 2.630365 9.673253 10.925831 8.343835 12.245719 7.108475 13.508220 5.768720 14.822032 4.595110 16.067044 17.091271 18.379162 18.764036 17.883833 2.150041 1.099330 9.793651 9.798563 10.983550 10.980991 8.417034 8.413031 12.340019 12.343148 7.275690 7.279246 13.564272 13.559863 5.863598 5.857347 14.858337 14.915968 4.786255 4.784333 16.202249 17.073315 19.224470 18.389356 19.804263 18.830189 17.946262 16.828381 18.295325 1.802175 0.000000 2.657178 3.184072 8.831812 9.954105 7.408648 11.350466 6.365943 12.515415 4.907623 13.894491 4.075797 15.059456 16.133156 17.356273 17.755277 16.821662 2.159326 1.103745 9.134543 8.965942 9.861598 10.017225 7.281859 7.489792 11.586736 11.453004 6.783434 6.551799 12.577179 12.446918 4.704643 5.021503 13.937083 14.102687 4.292335 4.646125 15.095241 16.215810 18.235863 17.279165 18.763594 17.911764 16.793802 15.798327 17.255045 1.777510 1.802451 0.000000 1.5753090 0.0540778 0.0528581 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= 218 218 218 218 218 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 9725 LenP2D= 29965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.23D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 216 216 216 217 217 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.552736875936 -776.654239427042 -0.101502551106 -776.952077713795 -0.297838286752 -775.887630454072 1.064447259722 -776.959615860071 -1.071985405999 -777.077125594272 -0.117509734201 -777.078079755636 -0.000954161364 -777.078402236695 -0.000322481059 -777.078422663061 -0.000020426366 -777.078395575397 0.000027087664 -777.078395091385 0.000000484012 -777.078395794390 -0.000000703005 -777.078395799160 -0.000000004771 -777.078395820587 -0.000000021427 -777.078395822274 -0.000000001687 -777.078395822332 -0.000000000058 -777.078395822382 -0.000000000049 -777.078395822 17 7.736587663392e+02 -4.152046344024e+03 1.429212216888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.53042900e-01 4.29977735e-01 -4.23145759e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004902167 0.013068117 -0.011035196 -0.024470399 -0.049310520 0.042077618 0.000346767 0.004927470 -0.004101103 -0.000241347 -0.004796493 0.004159834 -0.000540767 -0.004630852 0.003872349 0.000397025 0.004554758 -0.004234865 0.000269034 0.003184579 -0.002639649 -0.001180292 -0.003368698 0.003119890 0.000319068 -0.003023124 0.002497133 -0.000614669 -0.003049252 0.000010228 0.001524600 0.006090030 -0.005144931 -0.016815051 -0.009558052 0.005252667 0.017139059 0.007653669 -0.004638865 0.009552606 -0.003061814 -0.002657017 0.009333237 0.000058628 0.000008274 -0.002459825 0.003192746 0.002286914 0.014236268 0.036247230 -0.030512757 -0.018637856 0.009370894 -0.005678484 0.000141602 0.001297282 0.001460768 -0.000205261 -0.001186930 -0.001589489 -0.000216578 -0.001294814 -0.001515637 0.000145181 0.001170271 0.001555707 -0.000274132 -0.001324726 -0.001303609 0.000065519 0.001013469 0.001595877 0.000266189 0.001265947 0.001479438 -0.000107968 -0.001424795 -0.001572412 0.000496726 0.000990984 0.001031968 0.000205873 -0.000898310 -0.001252547 0.000186132 0.000395163 0.001384839 -0.000344703 -0.001220297 -0.001722615 -0.000711953 -0.002719831 0.001252320 -0.000577557 -0.001735900 0.002494418 -0.003382226 -0.000535733 -0.001584449 0.001628324 0.001580717 -0.000444900 0.003043813 -0.003029357 0.001916499 0.003123172 -0.002862743 0.002217541 0.003911047 0.002084359 -0.007214526 -0.003621625 -0.002649298 0.007017379 0.001905908 0.000441560 0.001297871 -0.001752139 -0.000235840 0.000521945 0.000522481 0.000718541 -0.000062272 -0.000582846 -0.001223411 0.000856548 0.000453738 0.001341941 -0.006965041 -0.005050487 -0.001368074 0.001793281 0.002515138 0.005679999 0.003689777 0.002506014 0.000765136 0.001232546 0.000367597 -0.001337847 0.001051409 0.002283394 -0.001246785 -0.001264673 0.049310520 0.008226255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -777.089334679327 -777.089482567869 -0.000147888542 -777.089546121558 -0.000063553689 -777.089545351019 0.000000770539 -777.089546466058 -0.000001115039 -777.089546561048 -0.000000094989 -777.089546572936 -0.000000011889 -777.089546582454 -0.000000009517 -777.089546582489 -0.000000000035 -777.089546582496 -0.000000000007 -777.089546582 10 7.728970117786e+02 -4.121623249282e+03 1.414425372619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799429 -18.755981 -10.025932 -9.949969 -9.905872 -9.897974 -9.896424 -9.890965 -9.890582 -9.890171 -9.890055 -9.889886 -9.888962 -9.888303 -9.887096 -9.887017 -9.886575 -9.874387 -1.001095 -0.923984 -0.737656 -0.730053 -0.717700 -0.701934 -0.685934 -0.668391 -0.644301 -0.616194 -0.589348 -0.559481 -0.530101 -0.519925 -0.512146 -0.507790 -0.500245 -0.484097 -0.442924 -0.433283 -0.426482 -0.413496 -0.403437 -0.402579 -0.393625 -0.391530 -0.382735 -0.372125 -0.370943 -0.368650 -0.358774 -0.352489 -0.344948 -0.338101 -0.333452 -0.322178 -0.315891 -0.315052 -0.304081 -0.298705 -0.295993 -0.294932 -0.290365 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30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.242520 -0.222106 -0.392743 -0.395162 -0.389773 -0.385572 -0.393999 -0.382467 -0.392880 -0.468082 -0.303239 -0.200207 -0.200870 -0.443998 -0.371211 -0.688973 0.275492 -0.771917 0.199229 0.199342 0.198429 0.200027 0.200584 0.200853 0.199264 0.195617 0.199971 0.199958 0.212004 0.196883 0.214533 0.214703 0.199796 0.206291 0.230750 0.230600 0.237571 0.234232 0.206515 0.199784 0.203035 0.193565 0.210051 0.232208 0.213745 0.250097 0.240491 0.250098 0.00000 -9.89797 -9.89642 -9.89096 -9.89058 -9.89017 -9.89005 -9.88989 -9.88896 -9.88830 -9.88710 -9.88702 -9.88658 -9.87439 -1.00109 -0.92398 -0.73766 -0.73005 -0.71770 -0.70193 -0.68593 -0.66839 -0.64430 -0.61619 -0.58935 -0.55948 -0.53010 -0.51992 -0.51215 -0.50779 -0.50024 -0.48410 -0.44292 -0.43328 -0.42648 -0.41350 -0.40344 -0.40258 -0.39362 -0.39153 -0.38274 -0.37213 -0.37094 -0.36865 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0.29131 0.51355 0.27795 0.51402 0.29157 0.51224 0.27524 0.51218 0.27521 0.51037 0.29401 0.51360 0.28190 0.51296 0.25932 0.51291 0.25918 0.51585 0.26008 0.51576 0.26322 0.51111 0.28524 0.51304 0.28894 0.51477 0.28300 0.51422 0.29098 0.51067 0.28426 0.51009 0.26105 0.51153 0.27826 0.50333 0.24985 0.50563 0.24989 0.50337 0.24986 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256539 -0.250956 -0.382336 -0.386144 -0.380976 -0.373788 -0.380279 -0.378197 -0.393741 -0.458063 -0.282202 -0.190912 -0.192970 -0.445121 -0.358755 -0.677954 0.285878 -0.751739 0.194252 0.194164 0.193520 0.195537 0.195876 0.196029 0.194641 0.190179 0.195482 0.195340 0.208497 0.194409 0.212519 0.212605 0.195628 0.204494 0.227718 0.227913 0.224067 0.221025 0.203654 0.198023 0.202229 0.194798 0.205062 0.228856 0.210202 0.246811 0.244485 0.246777 0.00000 6.08987847e-01 5.15556452e-01 -3.58323857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5479 1.3104 -0.9108 2.2232 -129.1465 -116.1184 -111.9100 -12.9308 10.2077 2.5861 -10.0882 2.9399 7.1483 -12.9308 10.2077 2.5861 97.2394 -4.5634 0.8139 -27.0760 155.6766 -90.5924 -5.3059 -2.2713 0.0682 -15.1578 -25006.3110 -909.4720 -277.7407 -1344.8223 859.9890 -114.0986 37.3736 -42.8141 17.5748 -4373.0764 -4132.6494 -204.8351 115.2983 -6.4235 -50.6929 0 -777.0895466 3.782E-9 1.728E-5 -7.5003461,2.1857496,5.3145965,-9.6136968,7.5891955,1.9227186 C01 [X(C16H30O2)] 0.6089878 0.5155565 -0.3583239 @ 0.000114798 0.000019306 -0.000028109 0.000017606 0.000003310 -0.000002032 -0.000001909 -0.000003067 0.000002958 0.000001199 0.000003936 -0.000003292 0.000008441 0.000003491 -0.000001972 0.000000420 -0.000006053 0.000003776 -0.000020668 0.000007302 0.000000644 0.000020958 -0.000016279 -0.000003239 0.000025620 0.000003930 0.000000521 -0.000026558 -0.000001912 -0.000016896 -0.000044711 0.000020987 -0.000000609 -0.000017737 0.000021243 0.000028359 0.000007138 -0.000006512 -0.000015423 0.000031628 -0.000019336 -0.000009516 -0.000003965 0.000000548 0.000012355 -0.000003969 0.000012610 -0.000012172 -0.000109374 -0.000023433 0.000054305 -0.000020585 0.000021137 -0.000018758 0.000000617 0.000003566 0.000000603 -0.000001607 0.000001665 0.000004458 -0.000001842 -0.000003139 -0.000000329 0.000001375 0.000000177 0.000000003 0.000000458 -0.000001636 -0.000000456 -0.000000604 -0.000000291 0.000000595 0.000000149 0.000001741 0.000000053 -0.000000875 0.000001016 0.000005187 0.000001195 0.000002332 0.000002586 0.000001926 0.000000065 0.000005933 -0.000001950 0.000001175 0.000000896 -0.000003105 -0.000006997 -0.000000210 0.000000210 -0.000002441 0.000000875 -0.000003106 0.000000861 0.000002096 0.000005254 -0.000011178 0.000015564 0.000001832 0.000010711 0.000001189 0.000002174 -0.000001764 0.000008101 0.000003494 -0.000001443 0.000005440 -0.000000565 0.000009665 -0.000008688 -0.000005960 -0.000008104 0.000003328 -0.000007290 0.000002957 -0.000005417 -0.000001968 -0.000004788 -0.000005337 -0.000003749 -0.000007863 -0.000007015 0.000004336 -0.000001358 -0.000007520 0.000004717 -0.000005058 -0.000009114 0.000003982 -0.000009572 -0.000008107 -0.000004099 -0.000004885 -0.000011208 0.000009490 -0.000003052 0.000005111 0.000008218 -0.000001001 0.000005071 0.000008960 -0.000002568 0.000005413 224.1699999999999 AuxInfo=1/0/N:16,18,15,14,13,12,10,8,6,4,3,5,7,9,11,17,2,1/CRV:5.3,6.3,16.3,17.1/rA:48OO1CCCCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s13;s14;s15;s1s2;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000118776 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:16,18,15,14,13,12,10,8,6,4,3,5,7,9,11,17,2,1/CRV:5.3,6.3,16.3,17.1/rA:48OO1CCCCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s13;s14;s15;s1s2;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17939.inp" -scrdir="/scratch/" chk=000118776-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 000118776 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000032 0.075312 0.024903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.248163e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1157.2113342715 240 552 240 71 71 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:16,18,15,14,13,12,10,8,6,4,3,5,7,9,11,17,2,1/CRV:5.3,6.3,16.3,17.1/rA:48OO1CCCCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s13;s14;s15;s1s2;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331128 0.000000 6.363872 7.774260 0.000000 7.589667 9.184160 1.545356 0.000000 5.007795 6.670418 1.545042 2.582010 0.000000 8.925600 10.340287 2.580418 1.545181 3.963828 0.000000 3.830002 5.222367 2.579292 3.963359 1.545237 5.159706 0.000000 10.172028 11.727013 3.964195 2.582395 5.164401 1.544991 6.508174 0.000000 2.432959 4.248118 3.959273 5.157128 2.575123 6.503107 1.546788 7.739522 0.000000 11.497193 12.910552 5.160805 3.967063 6.510513 2.580424 7.740061 1.552392 9.069442 0.000000 1.494828 2.753356 5.123979 6.472848 3.928939 7.704386 2.544691 9.038165 1.528332 10.284712 0.000000 12.731005 14.255555 6.481433 5.141584 7.723330 3.934077 9.047000 2.559831 10.298374 1.514629 11.584486 0.000000 13.761085 15.271924 7.523484 6.203841 8.768807 4.988862 10.080770 3.662716 11.334355 2.554543 12.612903 1.359102 0.000000 15.047846 16.641237 8.890716 7.500079 10.062699 6.382508 11.430926 4.958404 12.625762 3.976307 13.951763 2.557775 1.515364 0.000000 15.462909 17.131944 9.504926 8.089572 10.567785 7.128658 11.966370 5.706142 13.078083 4.971292 14.436192 3.682374 2.566192 1.555494 0.000000 14.619120 16.410523 8.954638 7.488351 9.844410 6.786987 11.298215 5.348801 12.282965 5.040571 13.695173 3.884457 3.160218 2.587422 1.543648 0.000000 1.398919 1.252233 7.564641 8.866425 6.291296 10.143575 4.988771 11.444735 3.733318 12.723518 2.455228 13.999391 15.025069 16.341084 16.773298 15.958908 0.000000 2.393479 2.473705 8.755808 9.954533 7.377015 11.312556 6.221177 12.534537 4.810580 13.879928 3.782209 15.093146 16.118903 17.383614 17.752661 16.848045 1.514197 0.000000 6.552299 7.771511 1.110208 2.179522 2.180111 2.808769 2.806954 4.250591 4.247919 5.276279 5.241100 6.664992 7.572891 8.999232 9.550787 9.070080 7.670479 8.925310 0.000000 6.555283 7.775709 1.110257 2.179958 2.179957 2.807411 2.808169 4.250535 4.249347 5.274286 5.242151 6.646130 7.768277 9.151593 9.922778 9.491751 7.674747 8.930589 1.775989 0.000000 7.666379 9.380929 2.180364 1.110207 2.810522 2.179945 4.252485 2.812049 5.275243 4.257277 6.654973 5.254648 6.428647 7.608688 8.254989 7.587520 8.978204 9.985072 3.095367 2.536218 0.000000 7.665694 9.378741 2.180781 1.110123 2.812554 2.180061 4.252970 2.810825 5.275970 4.257835 6.655633 5.276915 6.189504 7.423354 7.802833 7.052392 8.976225 9.982309 2.534928 3.095955 1.775907 0.000000 5.121123 6.935979 2.180268 2.812600 1.109949 4.253079 2.179924 5.285157 2.802077 6.693075 4.219577 7.801234 8.931608 10.146474 10.697889 9.923360 6.445415 7.416124 3.095778 2.534892 2.584269 3.138565 0.000000 5.118947 6.933496 2.179995 2.810525 1.109976 4.252774 2.180213 5.283415 2.801427 6.693208 4.220303 7.815536 8.760413 10.007282 10.351602 9.518361 6.442214 7.411320 2.536069 3.095505 3.132817 2.584246 1.776103 0.000000 9.060014 10.336726 2.808251 2.180227 4.251397 1.110243 5.276084 2.179482 6.682011 2.805807 7.781577 4.231643 5.065353 6.535200 7.192641 6.941972 10.221616 11.443386 2.579092 3.128957 3.095668 2.536560 4.787036 4.446333 0.000000 9.061367 10.340025 2.809052 2.180037 4.250549 1.110514 5.276790 2.179637 6.682141 2.804248 7.782091 4.202520 5.353722 6.743493 7.679144 7.483020 10.224329 11.446510 3.133235 2.578347 2.534681 3.095684 4.443435 4.786083 1.775905 0.000000 4.139638 5.223095 2.805315 4.247600 2.178627 5.274132 1.109935 6.682775 2.185318 7.813826 2.777782 9.175564 10.113760 11.511526 11.998751 11.385872 5.152296 6.461592 2.575178 3.129624 4.783514 4.441475 3.094296 2.534313 5.154263 5.453161 0.000000 4.141257 5.225772 2.806725 4.249789 2.178983 5.275519 1.110004 6.685071 2.185303 7.814827 2.775994 9.164347 10.263403 11.633626 12.299550 11.727168 5.155355 6.465942 3.129392 2.577982 4.444120 4.785886 2.533594 3.094785 5.452242 5.156328 1.776507 0.000000 10.240228 11.890808 4.262064 2.820984 5.294444 2.185216 6.699108 1.108667 7.830451 2.182868 9.180904 2.810790 3.626660 4.830100 5.281215 4.710422 11.541215 12.568096 4.452297 4.793642 3.144597 2.593944 5.476494 5.178184 2.539923 3.098584 6.817874 7.047900 0.000000 10.234219 11.886429 4.255944 2.814477 5.286779 2.181092 6.692596 1.109962 7.823418 2.185299 9.174138 2.773936 4.026370 5.115731 5.933512 5.482679 11.536366 12.563727 4.788558 4.447313 2.587583 3.137377 5.171841 5.466050 3.095954 2.535247 7.039735 6.814526 1.775863 0.000000 2.649288 4.643665 4.257485 5.287723 2.815283 6.693918 2.187073 7.831961 1.107081 9.212163 2.161878 10.368228 11.471914 12.704097 13.194927 12.358048 3.977286 4.860371 4.790943 4.450761 5.170520 5.468198 2.586257 3.136580 7.044528 6.816469 3.102230 2.543241 7.966161 7.758095 0.000000 2.645101 4.637948 4.257638 5.287767 2.816693 6.694228 2.186948 7.831829 1.107088 9.212846 2.161886 10.379981 11.339905 12.594278 12.916887 12.036773 3.971169 4.853045 4.448955 4.792358 5.467427 5.171325 3.140281 2.587089 6.817333 7.044994 2.541631 3.102147 7.765257 7.958919 1.778546 0.000000 11.559521 12.863651 5.236030 4.219370 6.648449 2.771681 7.774302 2.171351 9.156162 1.111499 10.298077 2.158257 3.247552 4.576734 5.769011 5.974456 12.743171 13.946044 5.410083 5.112225 4.421023 4.760240 6.779407 7.005634 3.088038 2.534056 7.889111 7.690129 3.087492 2.536810 9.262083 9.429408 0.000000 11.617321 12.926984 5.296293 4.266930 6.703787 2.827078 7.835841 2.188259 9.213728 1.108229 10.360280 2.157877 2.676993 4.192080 5.032894 5.216381 12.802697 14.001677 5.176494 5.475039 4.801381 4.455766 7.057667 6.827466 2.597433 3.153665 7.751665 7.956425 2.529033 3.100504 9.484478 9.314489 1.779186 0.000000 2.122369 2.701760 5.307671 6.713976 4.274535 7.849175 2.836738 9.230501 2.200476 10.408401 1.106096 11.741685 12.825272 14.182680 14.775864 14.109555 2.713629 4.105814 5.488529 5.190895 6.836156 7.065990 4.460618 4.805867 7.970926 7.769232 3.166954 2.612955 9.500105 9.324319 2.535917 3.102035 10.303076 10.520793 0.000000 2.122788 2.694030 5.303182 6.710333 4.272581 7.844747 2.832348 9.226370 2.200485 10.404270 1.106052 11.747904 12.702279 14.079860 14.523089 13.824555 2.709699 4.103522 5.185149 5.483102 7.061970 6.834446 4.803585 4.462747 7.764238 7.966534 2.609976 3.157367 9.327732 9.489696 3.102172 2.539455 10.449539 10.361633 1.789793 0.000000 12.872890 14.478691 6.756485 5.355902 7.898828 4.315681 9.273103 2.883879 10.454123 2.230056 11.783171 1.102917 2.121508 2.782891 3.964516 4.026783 14.166456 15.209076 7.106513 6.868102 5.236570 5.544343 7.820650 8.028895 4.847133 4.490163 9.527385 9.353377 3.210807 2.649316 10.406861 10.565709 2.597314 3.124992 11.909315 12.045477 0.000000 13.766214 15.185605 7.536052 6.330008 8.829625 5.058679 10.064338 3.937247 11.359055 2.777721 12.579144 2.121622 1.103293 2.228581 2.877966 3.563011 14.993932 16.126309 7.422826 7.822462 6.734138 6.263630 9.125929 8.784195 4.890733 5.479574 9.975920 10.279224 3.818419 4.553931 11.601517 11.334980 3.513062 2.434280 12.819082 12.572154 3.096537 0.000000 15.890994 17.404587 9.643163 8.314903 10.890576 7.086628 12.209120 5.744754 13.461560 4.561318 14.745563 3.233969 2.152917 1.110797 2.175717 3.521558 17.159790 18.246985 9.706085 9.827585 8.455957 8.312812 11.000987 10.890771 7.174026 7.338187 12.254906 12.353947 5.730037 5.941546 13.562270 13.473872 4.989032 4.674376 14.931807 14.846741 3.497835 2.597261 0.000000 15.059768 16.722823 8.983349 7.539451 10.089125 6.515358 11.500956 5.024258 12.644509 4.195808 14.007652 2.681530 2.158229 1.108326 2.189788 2.809921 16.375498 17.376850 9.225076 9.201294 7.484934 7.512998 10.051059 10.070718 6.847065 6.814525 11.686780 11.670622 4.973630 4.936469 12.625936 12.643059 4.694297 4.671601 14.209753 14.221513 2.441638 3.124108 1.780697 0.000000 16.504747 18.202329 10.567574 9.132378 11.613634 8.180084 13.029256 6.729386 14.122873 5.966003 15.496551 4.596339 3.499533 2.182200 1.108261 2.181395 17.825368 18.784209 10.641373 10.967090 9.241778 8.851795 11.702849 11.395945 8.278071 8.692103 13.085083 13.353990 6.332878 6.872233 14.207932 13.957475 6.690312 6.070525 15.832389 15.603276 4.732127 3.852054 2.433215 2.546862 0.000000 15.547774 17.137600 9.587025 8.254160 10.692439 7.240632 12.029626 5.940046 13.177487 5.132396 14.486780 4.048526 2.783202 2.184350 1.109219 2.181935 16.827156 17.840884 9.503815 10.037945 8.561380 7.927147 10.934209 10.443990 7.133070 7.830478 11.959352 12.390659 5.466102 6.355515 13.385489 12.988848 5.966482 4.949732 14.851554 14.489044 4.580999 2.646778 2.530229 3.099249 1.775747 0.000000 14.685760 16.550467 9.111951 7.593856 9.932216 6.982754 11.430082 5.482888 12.359301 5.289728 13.809931 4.042261 3.577800 2.863226 2.196540 1.106639 16.048881 16.892501 9.357531 9.608859 7.530381 7.206656 9.887137 9.640462 7.303559 7.620973 11.622787 11.828693 4.924542 5.390492 12.335144 12.140248 6.140595 5.677266 14.198030 14.025654 3.876815 4.236144 3.823954 2.636594 2.535618 3.107085 0.000000 13.562486 15.332406 7.906777 6.461747 8.792919 5.802190 10.232666 4.422654 11.225715 4.273606 12.625691 3.351989 2.838084 2.838928 2.195881 1.105181 14.893830 15.799985 7.996225 8.483642 6.626442 5.989273 8.917944 8.453158 5.927050 6.568337 10.297911 10.683373 3.690029 4.656242 11.335520 10.975013 5.289994 4.411047 13.052264 12.735672 3.636013 3.146470 3.868853 3.143165 3.105887 2.556803 1.784154 0.000000 15.078055 16.900469 9.622197 8.185210 10.430177 7.584158 11.874490 6.211917 12.793916 5.995414 14.207718 4.930328 4.146755 3.548948 2.201353 1.105712 16.415948 17.256998 9.686332 10.242501 8.326574 7.631729 10.544958 10.003085 7.668947 8.358710 11.922473 12.381183 5.454349 6.393443 12.899217 12.461655 6.975752 6.070445 14.690473 14.302981 5.117966 4.374008 4.358775 3.833331 2.536128 2.518747 1.788323 1.790881 0.000000 2.661744 3.180766 8.830973 9.953397 7.409581 11.349036 6.366235 12.513929 4.910312 13.892880 4.078780 15.065685 16.037603 17.274267 17.548250 16.586333 2.159187 1.103793 8.958596 9.138832 10.020099 9.858131 7.497423 7.277976 11.448104 11.588411 6.545831 6.787813 12.449931 12.571966 5.032957 4.699977 14.046405 13.986622 4.650792 4.292954 15.203563 16.024036 18.168061 17.290103 18.573303 17.615745 16.650671 15.540980 16.929971 0.000000 3.336776 2.630365 9.673252 10.925830 8.343835 12.245719 7.108475 13.508219 5.768719 14.822032 4.595110 16.067043 17.091270 18.379161 18.764036 17.883832 2.150040 1.099330 9.793650 9.798563 10.983549 10.980990 8.417033 8.413031 12.340018 12.343147 7.275690 7.279245 13.564272 13.559863 5.863597 5.857347 14.858336 14.915968 4.786254 4.784332 16.202248 17.073314 19.224470 18.389355 19.804262 18.830189 17.946262 16.828380 18.295324 1.802174 0.000000 2.657178 3.184072 8.831813 9.954105 7.408648 11.350466 6.365943 12.515415 4.907623 13.894491 4.075797 15.059456 16.133156 17.356272 17.755276 16.821661 2.159326 1.103746 9.134543 8.965942 9.861597 10.017225 7.281859 7.489793 11.586736 11.453003 6.783434 6.551799 12.577178 12.446918 4.704642 5.021503 13.937083 14.102687 4.292335 4.646124 15.095241 16.215810 18.235863 17.279164 18.763594 17.911764 16.793802 15.798327 17.255045 1.777510 1.802450 0.000000 C16H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:16,18,15,14,13,12,10,8,6,4,3,5,7,9,11,17,2,1/CRV:5.3,6.3,16.3,17.1/rA:48OO1CCCCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s13;s14;s15;s1s2;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5753092 0.0540778 0.0528582 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= 14196 NPrTT= 69846 LenC2= 9725 LenP2D= 29965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.23D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 216 216 217 217 217 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.582786594911 -776.636862542044 -0.054075947133 -776.910240547720 -0.273378005676 -775.671054825145 1.239185722575 -776.963580895542 -1.292526070397 -777.086862960519 -0.123282064976 -777.088742886330 -0.001879925811 -777.089557197944 -0.000814311614 -777.089587406952 -0.000030209008 -777.089496290382 0.000091116570 -777.089494458684 0.000001831699 -777.089496706346 -0.000002247663 -777.089496699870 0.000000006476 -777.089496733138 -0.000000033268 -777.089496735097 -0.000000001959 -777.089496735229 -0.000000000132 -777.089496735252 -0.000000000023 -777.089496735 17 7.728971417510e+02 -4.121623421421e+03 1.414425448663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391034. IVT= 194734 IEndB= 194734 NGot= 939524096 MDV= 521131703 LenX= 521131703 LenY= 521073662 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= 28920 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425210358. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.14D+02 7.65D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 5.37D+01 2.56D+00. 144 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 8.87D-02 3.59D-02. 143 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.81D-05 7.59D-04. 57 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.02D-09 4.92D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.73D-13 6.48D-08. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.21D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 636 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.443 -5.266 158.157 5.774 4.402 145.011 313.482 -21.414 264.259 13.303 11.594 261.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2601.600S Tue Oct 3 10:28:06 2017 -18.79943 -18.75598 -10.02594 -9.94997 -9.90587 -9.89797 -9.89642 -9.89096 -9.89058 -9.89017 -9.89005 -9.88988 -9.88895 -9.88830 -9.88710 -9.88702 -9.88658 -9.87439 -1.00110 -0.92399 -0.73765 -0.73005 -0.71770 -0.70193 -0.68593 -0.66839 -0.64430 -0.61619 -0.58935 -0.55948 -0.53010 -0.51992 -0.51215 -0.50779 -0.50025 -0.48410 -0.44292 -0.43328 -0.42648 -0.41350 -0.40344 -0.40258 -0.39362 -0.39153 -0.38273 -0.37212 -0.37094 -0.36865 -0.35877 -0.35249 -0.34495 -0.33810 -0.33345 -0.32218 -0.31589 -0.31505 -0.30408 -0.29871 -0.29599 -0.29493 -0.29036 -0.28584 -0.28252 -0.27964 -0.27763 -0.27704 -0.27317 -0.26030 -0.25199 -0.22201 -0.20264 -0.04105 -0.00861 0.05200 0.08212 0.08385 0.08509 0.09360 0.10455 0.10876 0.10966 0.11156 0.11596 0.12141 0.12841 0.13287 0.13548 0.13616 0.14269 0.14928 0.15476 0.15714 0.15731 0.16237 0.16802 0.17040 0.17274 0.17471 0.18129 0.18303 0.18584 0.18951 0.19253 0.19317 0.19438 0.19704 0.20299 0.20664 0.21174 0.21323 0.22114 0.22710 0.23284 0.23536 0.23575 0.23979 0.24560 0.25271 0.26244 0.26630 0.26836 0.28040 0.28195 0.28677 0.29368 0.29945 0.30014 0.30585 0.30601 0.31109 0.31243 0.32150 0.33297 0.33492 0.34274 0.35260 0.35586 0.36712 0.37107 0.37671 0.38329 0.38636 0.39738 0.40913 0.41801 0.42932 0.43206 0.44015 0.45478 0.45912 0.47446 0.48048 0.48757 0.49319 0.49792 0.50196 0.50631 0.52211 0.52752 0.54538 0.54791 0.55284 0.56930 0.57713 0.58609 0.62567 0.64378 0.66279 0.68081 0.69486 0.75631 0.79544 0.83217 0.83578 0.84129 0.85797 0.86491 0.87761 0.88457 0.91209 0.92557 0.93702 0.94786 0.96258 0.97246 0.97364 0.98943 0.99561 1.00987 1.01748 1.02468 1.02940 1.03974 1.04924 1.06527 1.08930 1.09412 1.09731 1.09988 1.11089 1.11897 1.12337 1.14137 1.14318 1.16370 1.16747 1.17102 1.17623 1.18694 1.19715 1.23394 1.27565 1.29158 1.31307 1.31769 1.35410 1.37436 1.39969 1.46072 1.55096 1.63069 1.70748 22.37102 22.42601 22.48754 22.53046 22.54330 22.57290 22.60295 22.61087 22.63047 22.64439 22.66296 22.66667 22.67860 22.68745 22.69167 22.74098 41.50459 41.52310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256514 -0.250936 -0.382312 -0.386119 -0.380951 -0.373761 -0.380247 -0.378178 -0.393724 -0.458027 -0.282223 -0.190997 -0.192851 -0.445130 -0.358662 -0.677965 0.285844 -0.751743 0.194236 0.194157 0.193503 0.195529 0.195860 0.196021 0.194622 0.190172 0.195465 0.195331 0.208493 0.194397 0.212507 0.212598 0.195625 0.204480 0.227730 0.227908 0.224084 0.220970 0.203640 0.198012 0.202217 0.194756 0.205056 0.228848 0.210203 0.246811 0.244485 0.246782 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 C C C C C C C C C C C C C C C C -0.256514 -0.250936 0.006081 0.002914 0.010930 0.011033 0.010549 0.024712 0.031380 -0.057922 0.173414 0.033086 0.028119 -0.043478 0.038311 -0.033858 0.285844 -0.013665 0.00000 -6.11822391e-01 5.38046374e-01 3.17758883e-01 2.54443389e+02 -5.26632577e+00 1.58156806e+02 5.77389996e+00 4.40162060e+00 1.45011446e+02 -42.7304 -12.6172 -3.0622 -0.0015 -0.0010 0.0011 3.6290 11.8572 17.5820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.7029 11.0133 17.1330 19.5015 26.8255 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