Gaussian 09 GINC-KIMIK2035 CBGUSER 000244349 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:17,22,23,13,14,18,19,20,21,9,10,11,12,15,16,4,7,8,3,5,6,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,23.1/rA:40O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s5;s6;s4;s4;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s15;s16;s18s19;s20s21;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2520.inp" -scrdir="/scratch/" chk=000244349.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 000244349 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 5 34 4 5 6 24 9 10 7 8 11 12 15 16 13 25 14 26 18 27 19 28 17 29 17 30 20 31 21 32 33 22 35 22 36 23 37 23 38 39 40 1.2079 1.2855 1.0183 1.5087 1.5224 1.5443 1.1298 1.4032 1.4033 1.4952 1.4949 1.4014 1.4006 1.4012 1.3998 1.3978 1.0887 1.3966 1.092 1.3975 1.0902 1.3979 1.0912 1.3981 1.0889 1.3989 1.0891 1.3975 1.0891 1.3983 1.0935 1.0881 1.3991 1.0892 1.3988 1.0891 1.3993 1.0884 1.3984 1.0885 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 6 3 3 9 2 2 3 1 1 3 5 5 11 6 6 15 4 4 13 4 4 14 7 7 18 7 7 19 9 9 17 10 10 17 8 8 20 8 8 21 13 13 14 11 11 22 12 12 22 15 15 23 16 16 23 18 18 19 20 20 21 2 3 3 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 34 5 6 24 6 24 24 9 10 10 3 7 7 3 8 8 11 12 12 15 16 16 13 25 25 14 26 26 18 27 27 19 28 28 17 29 29 17 30 30 20 31 31 21 32 32 14 33 33 22 35 35 22 36 36 23 37 37 23 38 38 19 39 39 21 40 40 119.2027 111.0011 113.3598 109.1011 110.9973 106.7174 105.2738 119.2667 121.0652 119.6676 120.3003 125.562 114.1362 118.761 122.6876 118.5231 119.5316 120.1012 120.3655 119.6439 119.7818 120.5517 120.0138 120.3547 119.6314 120.047 119.8383 120.1059 119.673 120.1539 120.172 119.6689 120.027 120.3033 120.2323 119.772 119.9957 120.2335 119.769 119.9968 119.5736 120.2788 120.1475 119.5394 119.9445 120.5154 119.8054 120.1079 120.0864 120.1004 119.8753 120.0242 120.1139 119.8476 120.0383 120.0856 119.8692 120.0452 120.1357 119.7765 120.0875 120.0769 119.945 119.978 120.1138 119.9091 119.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 5 5 6 6 24 24 4 4 6 6 24 24 4 4 5 5 24 24 3 3 10 10 3 3 9 9 2 2 3 3 1 1 3 3 5 5 12 12 5 5 11 11 6 6 16 16 6 6 15 15 4 4 25 25 4 4 26 26 7 7 27 27 7 7 28 28 9 9 29 29 10 10 30 30 8 8 31 31 8 8 32 32 11 11 35 35 12 12 36 36 15 15 37 37 16 16 38 38 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 7 9 10 9 10 9 10 2 7 2 7 2 7 1 8 1 8 1 8 13 25 13 25 14 26 14 26 11 12 11 12 15 16 15 16 18 27 18 27 19 28 19 28 20 31 20 31 21 32 21 32 17 29 17 29 17 30 17 30 22 35 22 35 22 36 22 36 14 33 14 33 13 33 13 33 23 37 23 37 23 38 23 38 19 39 19 39 18 39 18 39 21 40 21 40 20 40 20 40 -179.5186 0.0152 -129.1627 50.5858 105.1126 -75.139 -11.8393 167.9091 -98.0112 82.4044 29.021 -150.5634 143.2194 -36.365 -149.0945 29.0206 85.1787 -96.7062 -29.9215 148.1936 179.6947 -0.2533 -0.0573 179.9946 -179.6722 1.4048 0.0753 -178.8477 -75.6509 103.8751 103.908 -76.5661 88.2169 -90.0674 -89.8198 91.8959 179.2521 -1.1039 -0.2726 179.3714 -179.0869 1.2538 0.4351 -179.2242 -178.4338 1.6589 -0.163 179.9297 178.4176 -1.8715 0.1491 179.8601 -0.0592 179.9262 179.8893 -0.1253 0.0231 -179.6893 178.9432 -0.7692 -0.0512 179.891 -179.6951 0.2471 -0.2743 179.8726 179.3841 -0.4691 0.1574 179.9733 -179.8279 -0.0121 -0.1394 -179.9553 179.5724 -0.2435 0.0991 -179.9733 -179.9935 -0.0659 -0.0715 -179.9054 -179.7808 0.3853 0.2109 -179.9031 -179.7312 0.1548 -0.0472 -179.9332 179.8057 -0.0804 -0.0229 179.8809 -179.9503 -0.0466 0.0089 -179.8948 179.8424 -0.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 13253 LenP2D= 42645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.67D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00413 0.00676 0.00951 0.01283 0.01539 0.01846 0.01956 0.02028 0.02050 0.02071 0.02085 0.02091 0.02099 0.02102 0.02103 0.02105 0.02107 0.02108 0.02108 0.02109 0.02110 0.02112 0.02114 0.02116 0.02117 0.02118 0.02120 0.02159 0.02191 0.02250 0.02297 0.02551 0.03274 0.03825 0.05732 0.06494 0.07103 0.15040 0.15753 0.15899 0.15994 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16015 0.16031 0.16060 0.16090 0.16333 0.18475 0.19227 0.21729 0.21973 0.21991 0.22003 0.22032 0.22072 0.22174 0.23594 0.23634 0.23821 0.24620 0.24879 0.25734 0.26043 0.29172 0.30164 0.30707 0.31619 0.33305 0.33956 0.34269 0.34650 0.34700 0.34881 0.34909 0.34911 0.34916 0.34922 0.34937 0.34945 0.34972 0.34993 0.35018 0.35081 0.35116 0.36153 0.39841 0.41661 0.41698 0.41771 0.41861 0.41953 0.42465 0.44507 0.45320 0.45491 0.45543 0.45714 0.45779 0.45850 0.45871 0.45948 0.45985 0.46129 0.46997 0.53391 0.69646 0.91851 RFO step: Lambda=-2.53168189D-07. 1 2 3 0.00179306 0.00000166 0.00000000 0.00000096 0.00000027 0.00000027 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 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 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 2.39330 2.48298 1.97136 2.90719 2.90315 2.96661 2.09068 2.68394 2.67648 2.83980 2.83025 2.68737 2.68559 2.69113 2.68298 2.66662 2.07375 2.67071 2.06997 2.66481 2.07290 2.66676 2.07038 2.67325 2.07083 2.67047 2.07115 2.66042 2.06919 2.66584 2.06216 2.07054 2.67399 2.07014 2.67244 2.07005 2.67678 2.07040 2.67257 2.07031 2.07024 2.07148 1.96134 2.00248 1.98518 1.86862 1.96444 1.85322 1.76545 2.05678 2.15523 2.07097 2.07171 2.16792 2.04353 2.02927 2.10097 2.15069 2.09446 2.11451 2.07402 2.04325 2.15904 2.08082 2.10911 2.08425 2.08982 2.10441 2.09040 2.08837 2.10532 2.08904 2.08815 2.10272 2.09246 2.08762 2.09616 2.09100 2.09602 2.10137 2.08790 2.09392 2.10421 2.06483 2.11414 2.09542 2.08378 2.10209 2.08426 2.09912 2.09980 2.09635 2.09164 2.09513 2.09876 2.08953 2.09489 2.09258 2.09452 2.09608 2.10175 2.08793 2.09350 2.08899 2.09667 2.09749 2.09144 2.09532 2.09641 3.12076 -0.02765 -2.84186 0.27746 1.14442 -2.01944 -0.79042 2.32891 -1.46544 1.68249 0.84135 -2.29391 2.75757 -0.37769 -2.29386 0.77577 1.67401 -1.53954 -0.29682 2.77282 3.13406 -0.01220 0.01362 -3.13263 -3.12471 0.02055 -0.00555 3.13971 -0.58922 2.53068 2.54566 -0.61763 0.29961 -2.82892 -2.76718 0.38747 3.11135 -0.07001 -0.00905 3.09278 -3.09831 0.01349 0.02184 3.13364 3.13790 -0.00399 -0.01614 3.12515 3.13573 0.05981 0.00747 -3.06846 -0.01199 3.13383 3.13428 -0.00309 -0.00416 3.13821 3.13377 -0.00704 -0.00676 3.12151 -3.10861 0.01966 -0.01889 3.12442 -3.13077 0.01254 0.00208 -3.13732 3.13943 0.00003 0.00594 -3.13785 -3.13644 0.00295 0.00985 -3.13214 -3.13143 0.00976 0.00742 -3.12860 3.08265 -0.05337 0.00996 -3.14039 -3.11828 0.01456 0.00281 -3.13003 -3.14051 0.00984 0.00515 3.14108 -3.13604 -0.00011 -0.01382 3.13345 3.12219 -0.01373 0.00011 -0.00010 -0.00001 0.00001 0.00008 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00008 -0.00008 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00015 -0.00002 -0.00010 0.00003 -0.00002 -0.00005 0.00006 -0.00001 -0.00002 -0.00007 0.00009 -0.00006 0.00002 0.00003 -0.00007 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00005 -0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 -0.00017 -0.00009 0.00003 -0.00005 -0.00009 -0.00017 0.00000 0.00033 -0.00010 0.00024 0.00018 -0.00016 0.00010 -0.00023 0.00023 -0.00014 -0.00001 0.00007 0.00030 -0.00013 -0.00004 0.00007 -0.00004 0.00011 -0.00032 -0.00022 0.00017 0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00007 0.00004 -0.00006 -0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00003 -0.00010 -0.00001 -0.00008 0.00000 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00008 -0.00039 0.00117 -0.00009 -0.00083 0.00013 0.00004 -0.00026 0.00030 -0.00005 -0.00022 -0.00007 0.00029 -0.00035 0.00015 0.00023 -0.00004 0.00008 -0.00004 0.00011 -0.00009 -0.00002 0.00006 0.00000 -0.00006 -0.00001 -0.00004 0.00005 0.00007 0.00005 -0.00013 -0.00002 0.00019 -0.00017 -0.00005 -0.00001 0.00006 0.00007 -0.00006 -0.00001 0.00003 -0.00016 0.00012 0.00000 0.00020 -0.00019 -0.00003 0.00008 -0.00006 0.00000 -0.00003 0.00003 0.00003 -0.00005 0.00002 -0.00002 0.00007 -0.00005 -0.00002 0.00008 -0.00006 -0.00004 -0.00004 0.00008 0.00002 -0.00005 0.00002 0.00004 -0.00035 0.00010 -0.00021 0.00054 0.00023 -0.00003 -0.00035 -0.00095 -0.00059 -0.00043 -0.00007 -0.00070 -0.00034 -0.00164 -0.00106 -0.00139 -0.00081 -0.00123 -0.00065 -0.00027 -0.00033 0.00002 -0.00004 0.00031 0.00020 -0.00001 -0.00012 0.00010 -0.00022 -0.00029 -0.00061 -0.00035 -0.00077 -0.00093 -0.00135 -0.00012 -0.00005 0.00019 0.00026 0.00016 0.00010 -0.00016 -0.00022 -0.00018 -0.00029 0.00023 0.00011 0.00035 0.00025 -0.00008 -0.00018 -0.00002 0.00003 0.00004 0.00009 0.00000 -0.00002 0.00011 0.00009 -0.00007 -0.00004 -0.00014 -0.00011 0.00001 -0.00012 0.00006 -0.00007 0.00001 0.00011 -0.00004 0.00006 0.00000 -0.00010 0.00002 -0.00008 -0.00021 -0.00023 -0.00009 -0.00010 -0.00008 -0.00014 0.00004 -0.00003 -0.00008 -0.00003 -0.00011 -0.00006 0.00011 0.00007 0.00025 0.00020 0.00005 0.00010 0.00007 0.00011 0.00009 0.00005 0.00016 0.00011 2.39354 2.48283 1.97135 2.90726 2.90345 2.96648 2.09064 2.68402 2.67644 2.83991 2.82993 2.68715 2.68576 2.69114 2.68300 2.66666 2.07374 2.67069 2.07000 2.66488 2.07294 2.66670 2.07031 2.67326 2.07082 2.67047 2.07116 2.66038 2.06921 2.66587 2.06206 2.07053 2.67390 2.07014 2.67250 2.07006 2.67678 2.07040 2.67257 2.07030 2.07023 2.07147 1.96142 2.00208 1.98635 1.86853 1.96361 1.85334 1.76549 2.05651 2.15553 2.07092 2.07149 2.16786 2.04382 2.02892 2.10112 2.15092 2.09442 2.11459 2.07397 2.04336 2.15895 2.08081 2.10917 2.08425 2.08976 2.10441 2.09035 2.08842 2.10539 2.08909 2.08803 2.10270 2.09265 2.08745 2.09611 2.09099 2.09607 2.10144 2.08784 2.09390 2.10425 2.06467 2.11427 2.09542 2.08398 2.10190 2.08424 2.09921 2.09974 2.09635 2.09161 2.09516 2.09879 2.08948 2.09491 2.09256 2.09459 2.09603 2.10173 2.08801 2.09344 2.08895 2.09664 2.09756 2.09146 2.09527 2.09643 3.12080 -0.02800 -2.84177 0.27725 1.14496 -2.01921 -0.79045 2.32857 -1.46639 1.68190 0.84091 -2.29399 2.75687 -0.37803 -2.29550 0.77471 1.67262 -1.54035 -0.29805 2.77217 3.13378 -0.01253 0.01364 -3.13268 -3.12440 0.02075 -0.00556 3.13959 -0.58912 2.53046 2.54537 -0.61823 0.29926 -2.82969 -2.76811 0.38612 3.11123 -0.07006 -0.00886 3.09303 -3.09815 0.01359 0.02168 3.13343 3.13772 -0.00428 -0.01592 3.12526 3.13608 0.06006 0.00738 -3.06864 -0.01201 3.13386 3.13432 -0.00300 -0.00416 3.13820 3.13388 -0.00695 -0.00683 3.12146 -3.10875 0.01955 -0.01888 3.12430 -3.13071 0.01247 0.00208 -3.13721 3.13939 0.00009 0.00594 -3.13795 -3.13642 0.00287 0.00964 -3.13237 -3.13152 0.00965 0.00735 -3.12874 3.08269 -0.05340 0.00988 -3.14042 -3.11839 0.01450 0.00292 -3.12996 -3.14026 0.01004 0.00520 3.14117 -3.13597 0.00000 -0.01372 3.13349 3.12235 -0.01362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000025 0.009817 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.324474e-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 1 2 2 3 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 5 34 4 5 6 24 9 10 7 8 11 12 15 16 13 25 14 26 18 27 19 28 17 29 17 30 20 31 21 32 33 22 35 22 36 23 37 23 38 39 40 1.2665 1.3139 1.0432 1.5384 1.5363 1.5699 1.1063 1.4203 1.4163 1.5028 1.4977 1.4221 1.4212 1.4241 1.4198 1.4111 1.0974 1.4133 1.0954 1.4102 1.0969 1.4112 1.0956 1.4146 1.0958 1.4132 1.096 1.4078 1.095 1.4107 1.0912 1.0957 1.415 1.0955 1.4142 1.0954 1.4165 1.0956 1.4143 1.0956 1.0955 1.0962 -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 = 0.0|-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 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 5 4 4 4 5 5 6 3 3 9 2 2 3 1 1 3 5 5 11 6 6 15 4 4 13 4 4 14 7 7 18 7 7 19 9 9 17 10 10 17 8 8 20 8 8 21 13 13 14 11 11 22 12 12 22 15 15 23 16 16 23 18 18 19 20 20 21 2 3 3 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 34 5 6 24 6 24 24 9 10 10 3 7 7 3 8 8 11 12 12 15 16 16 13 25 25 14 26 26 18 27 27 19 28 28 17 29 29 17 30 30 20 31 31 21 32 32 14 33 33 22 35 35 22 36 36 23 37 37 23 38 38 19 39 39 21 40 40 112.3764 114.7334 113.7423 107.0641 112.5543 106.1814 101.1527 117.8445 123.4856 118.6579 118.7003 124.2129 117.0857 116.2689 120.3767 123.2254 120.0036 121.1526 118.8324 117.0695 123.7039 119.2224 120.8431 119.4187 119.7376 120.574 119.771 119.6547 120.6258 119.693 119.6423 120.4771 119.889 119.612 120.1012 119.8053 120.093 120.3994 119.6279 119.9727 120.5626 118.306 121.1315 120.0589 119.392 120.4411 119.4196 120.2709 120.3094 120.1118 119.8419 120.0419 120.2501 119.7213 120.0285 119.8959 120.0074 120.0967 120.4212 119.6293 119.9487 119.6906 120.1305 120.177 119.8306 120.053 120.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 34 34 5 5 6 6 24 24 4 4 6 6 24 24 4 4 5 5 24 24 3 3 10 10 3 3 9 9 2 2 3 3 1 1 3 3 5 5 12 12 5 5 11 11 6 6 16 16 6 6 15 15 4 4 25 25 4 4 26 26 7 7 27 27 7 7 28 28 9 9 29 29 10 10 30 30 8 8 31 31 8 8 32 32 11 11 35 35 12 12 36 36 15 15 37 37 16 16 38 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 3 7 9 10 9 10 9 10 2 7 2 7 2 7 1 8 1 8 1 8 13 25 13 25 14 26 14 26 11 12 11 12 15 16 15 16 18 27 18 27 19 28 19 28 20 31 20 31 21 32 21 32 17 29 17 29 17 30 17 30 22 35 22 35 22 36 22 36 14 33 14 33 13 33 13 33 23 37 23 37 23 38 23 38 19 39 19 39 18 39 18 39 21 40 21 40 20 40 20 178.8063 -1.5842 -162.8269 15.8975 65.5704 -115.7052 -45.2876 133.4368 -83.9634 96.3993 48.2057 -131.4316 157.9973 -21.64 -131.4286 44.4484 95.9138 -88.2092 -17.0063 158.8707 179.5682 -0.699 0.7806 -179.4866 -179.0325 1.1777 -0.3179 179.8923 -33.7599 144.9973 145.8554 -35.3874 17.1663 -162.0854 -158.5479 22.2004 178.2672 -4.011 -0.5188 177.203 -177.52 0.773 1.2515 179.5444 179.7885 -0.2285 -0.9248 179.0582 179.6643 3.4266 0.4278 -175.8099 -0.6871 179.555 179.5809 -0.177 -0.2384 179.8064 179.5516 -0.4035 -0.3873 178.8491 -178.1102 1.1262 -1.0821 179.0162 -179.3798 0.7185 0.1189 -179.7552 179.8761 0.002 0.3401 -179.7858 -179.7049 0.1691 0.5646 -179.4585 -179.4179 0.559 0.4253 -179.2556 176.6231 -3.0578 0.5705 -179.9309 -178.6644 0.8342 0.1609 -179.3375 -179.9377 0.5639 0.2952 179.9704 -179.6816 -0.0064 -0.7917 179.5334 178.8882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:17,22,23,13,14,18,19,20,21,9,10,11,12,15,16,4,7,8,3,5,6,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,23.1/rA:40O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s5;s6;s4;s4;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s15;s16;s18s19;s20s21;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.428254 0.000000 2.374673 2.438264 0.000000 3.602064 3.317328 1.508683 0.000000 3.165890 1.285514 1.522417 2.498037 0.000000 1.207901 2.816769 1.544329 2.551218 2.527375 0.000000 4.280948 2.474634 2.532767 3.238895 1.495182 3.819426 0.000000 2.375768 3.393306 2.612401 2.936128 3.470183 1.494938 4.892164 0.000000 4.364015 4.630721 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13247 0.85915 0.97974 0.83416 1.32617 1.08411 0.98801 0.39558 0.22544 0.29607 1.15971 0.83040 0.88269 0.77456 1.14909 0.87166 0.92842 0.29888 0.28600 0.08712 1.17426 0.81384 0.72384 0.68974 0.88129 0.88571 0.90186 0.11159 0.03112 0.17132 1.17435 0.81384 0.75452 0.38760 0.80679 0.88584 0.91305 0.11654 -0.13062 -0.22847 1.17450 0.81371 0.77222 0.41521 0.90882 0.75112 0.86417 0.17816 0.17534 0.02761 1.17460 0.81360 0.79773 0.37913 0.92907 0.83264 0.71335 0.10890 0.08360 0.17262 1.17432 0.81382 0.75416 0.40494 0.90526 0.92852 0.79010 -0.12233 -0.19182 0.21573 1.17430 0.81382 0.75793 0.40695 0.88962 0.82791 0.91483 -0.06650 0.09497 -0.15551 1.17436 0.81399 0.75170 0.54839 0.79941 0.92006 0.91202 0.23771 0.10038 0.20520 1.17434 0.81392 0.75241 0.55051 0.78868 0.92795 0.91814 0.18448 0.04607 0.20680 1.17436 0.81399 0.75130 0.54321 0.91964 0.93799 0.77138 0.04095 0.21942 0.23372 1.17436 0.81395 0.75329 0.54564 0.93859 0.92369 0.76707 0.08848 0.13599 0.23411 1.17438 0.81411 0.75509 0.51812 0.78750 0.92036 0.91495 0.18976 0.05674 0.10128 1.17438 0.81407 0.75431 0.52657 0.78940 0.91925 0.91517 0.22750 0.01633 0.11076 1.17435 0.81399 0.75352 0.53369 0.90044 0.80582 0.92320 0.05146 0.19163 0.21784 1.17436 0.81396 0.75383 0.55210 0.91836 0.80542 0.90365 0.07449 0.23679 0.13479 1.17439 0.81413 0.75500 0.53073 0.78941 0.93459 0.89741 0.20199 0.14586 0.00641 1.17439 0.81412 0.75582 0.51158 0.92957 0.92976 0.76097 0.06436 0.04816 0.23693 1.17439 0.81409 0.75551 0.51379 0.92182 0.94001 0.75891 -0.01443 0.13968 0.23364 1.17438 0.81411 0.75496 0.51456 0.90727 0.80620 0.90868 0.09142 0.22139 0.04438 1.17438 0.81409 0.75439 0.51630 0.90079 0.80077 0.92085 0.01561 0.18408 0.17025 1.17439 0.81413 0.75570 0.52473 0.94271 0.91525 0.76162 0.13924 -0.01876 0.23090 1.17439 0.81413 0.75564 0.52353 0.91724 0.80091 0.90190 0.15262 0.18268 0.01340 0.50072 0.22903 0.51988 0.23597 0.51537 0.20691 0.51705 0.22212 0.51586 0.22023 0.51935 0.25028 0.51919 0.24847 0.51876 0.24088 0.51045 0.20112 0.51935 0.24794 0.50840 0.25001 0.51869 0.24561 0.51875 0.24448 0.51952 0.24902 0.51965 0.24809 0.51873 0.24600 0.51954 0.25042 -1.7971 -3.3253 -1.1493 3.9507 -117.2572 -134.8228 -128.0008 -8.4766 -3.2693 -8.3057 9.4364 -8.1292 -1.3072 -8.4766 -3.2693 -8.3057 -42.6290 -89.0894 -73.7212 -33.1322 -16.6826 -32.2681 14.8273 -22.3326 -43.8321 -11.7374 -5828.8420 -2248.4060 -879.8621 -118.7040 -167.5478 -149.3242 57.9901 -103.4924 83.6129 -1456.4445 -1272.8433 -535.1581 41.9541 -57.3879 -9.4143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:17,22,23,13,14,18,19,20,21,9,10,11,12,15,16,4,7,8,3,5,6,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,23.1/rA:40O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s5;s6;s4;s4;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s15;s16;s18s19;s20s21;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.853801 0.000000 2.414195 2.454656 0.000000 3.598702 3.292925 1.538417 0.000000 3.321324 1.313935 1.536280 2.589323 0.000000 1.266482 2.978691 1.569862 2.603065 2.583547 0.000000 4.218519 2.491011 2.592451 3.516081 1.502757 3.798226 0.000000 2.401139 3.400094 2.698922 3.176992 3.514322 1.497704 4.936032 0.000000 3.924404 4.653388 2.534763 1.420281 3.868347 3.190631 4.640846 3.701560 0.000000 4.824670 3.342045 2.603278 1.416333 2.991495 3.694133 3.854413 3.933445 2.439801 0.000000 5.013436 3.031593 3.829301 4.884970 2.533365 4.761687 1.422096 5.842298 6.039788 5.133460 0.000000 4.832327 3.699415 3.044052 3.548420 2.547073 4.468254 1.421153 5.696928 4.390671 3.905499 2.447713 0.000000 5.286287 5.711857 3.847992 2.462415 5.034581 4.503290 5.753573 4.743425 1.411115 2.823211 7.170060 5.349312 0.000000 5.987446 4.705326 3.892697 2.457573 4.395009 4.875507 5.136144 4.931400 2.816499 1.413280 6.421557 4.952330 2.441732 0.000000 2.813746 4.729729 3.932954 4.385860 4.841592 2.492457 6.200568 1.424085 4.577312 5.227270 7.041115 6.936001 5.523751 6.079269 0.000000 3.688648 3.152035 3.184801 3.271689 3.641780 2.572693 5.142397 1.419771 4.037414 3.489329 6.026311 5.956297 4.818668 4.375081 2.453147 0.000000 6.186129 5.738900 4.385852 2.848793 5.252575 5.211128 5.966007 5.280547 2.448408 2.452673 7.339608 5.594270 1.414623 1.413152 6.213098 4.969801 0.000000 6.152915 4.412384 4.999549 5.948582 3.832260 6.019981 2.460506 7.187382 6.996175 6.164708 1.410156 2.826016 8.060315 7.345324 8.365640 7.404917 8.219192 0.000000 6.013744 4.892747 4.429684 4.910717 3.840770 5.795253 2.458757 7.072579 5.636601 5.182782 2.822984 1.411187 6.494696 6.097631 8.281774 7.347916 6.704038 2.446338 0.000000 4.215557 5.610716 5.130405 5.364344 5.939595 3.800317 7.373121 2.459450 5.526221 5.974207 8.184094 8.151055 6.241559 6.648718 1.407836 2.833269 6.773029 9.548902 9.523940 0.000000 4.840626 4.361287 4.582973 4.503546 5.009381 3.851271 6.508548 2.451992 5.093575 4.537566 7.327844 7.337543 5.634626 5.144361 2.821716 1.410702 5.662507 8.718724 8.726230 2.449411 0.000000 6.592998 5.185235 5.247095 5.963305 4.346806 6.463580 2.844519 7.726250 6.830201 6.187935 2.448045 2.449931 7.772180 7.207765 8.922144 7.984357 7.945311 1.415013 1.414196 10.157296 9.345117 0.000000 5.057097 5.461751 5.396183 5.414005 6.011627 4.333913 7.507939 2.837995 5.748534 5.685220 8.312696 8.328036 6.290461 6.240276 2.444659 2.451666 6.525700 9.709412 9.723645 1.416492 1.414263 10.349411 0.000000 2.367795 3.294916 1.106343 2.142336 2.128724 2.088143 2.582878 3.473940 2.685087 3.350416 3.807574 2.691845 4.047599 4.514627 4.500228 4.197308 4.800054 4.776175 3.950616 5.807602 5.577384 4.839906 6.260863 0.000000 3.429350 5.078643 2.708257 2.180036 4.193045 3.035129 4.893803 3.729211 1.097379 3.434549 6.239272 4.638287 2.175251 3.913863 4.366761 4.420424 3.440901 7.161356 5.824967 5.438922 5.486594 6.989840 5.926215 2.525452 0.000000 5.082703 2.678458 2.828688 2.178653 2.632446 3.926424 3.483992 4.131088 3.435704 1.095381 4.583370 3.798926 3.918557 2.174652 5.514701 3.490927 3.441351 5.651118 5.029629 6.223150 4.531588 5.839932 5.812796 3.685417 4.343829 0.000000 4.998484 2.799743 4.125829 5.303013 2.740290 4.760466 2.184273 5.677509 6.528799 5.533040 1.096929 3.443054 7.705438 6.879920 6.812051 5.815974 7.862491 2.172988 3.919474 7.874821 7.027798 3.439364 7.972871 4.276903 6.716248 4.881861 0.000000 4.706500 3.972698 2.743022 2.843640 2.765072 4.248973 2.184446 5.423864 3.481196 3.276047 3.443678 1.095600 4.340895 4.170771 6.638780 5.688242 4.639870 3.921549 2.172491 7.829796 7.045311 3.439315 8.008027 2.360504 3.786746 3.454992 4.353369 0.000000 5.828993 6.723968 4.709361 3.451635 5.997273 5.205119 6.666282 5.428977 2.174705 3.919026 8.085720 6.169507 1.095835 3.437208 5.998520 5.636479 2.180954 8.926167 7.237889 6.668074 6.352109 8.558086 6.829320 4.757190 2.500139 5.014381 8.647130 5.124512 0.000000 6.933056 5.154070 4.775326 3.446243 5.024182 5.772845 5.698642 5.721552 3.912480 2.174879 6.875720 5.547800 3.436790 1.096007 6.891084 4.953411 2.178480 7.750406 6.593583 7.337795 5.565509 7.627674 6.749702 5.454776 5.009837 2.497080 7.304293 4.865812 4.346064 0.000000 2.459814 5.264275 4.173519 4.791980 5.179668 2.650757 6.393651 2.169282 4.816236 5.835778 7.201916 7.058314 5.852109 6.721688 1.094970 3.435722 6.733526 8.453257 8.337581 2.185160 3.916415 8.966958 3.445356 4.485092 4.356617 6.190778 7.010384 6.774736 6.208112 7.618014 0.000000 4.024355 2.395357 2.867906 2.868716 2.993842 2.802759 4.454293 2.174241 3.929505 2.762824 5.337875 5.275786 4.684549 3.763721 3.439655 1.091247 4.621430 6.692501 6.641047 3.923234 2.177339 7.256476 3.441515 3.967212 4.502936 2.524740 5.181818 5.061060 5.636729 4.236332 4.330678 0.000000 7.233878 6.763542 5.481412 3.944473 6.319940 6.270108 6.989387 6.248312 3.442398 3.446148 8.350651 6.543578 2.182734 2.181821 7.096870 5.864425 1.095682 9.179006 7.568847 7.533872 6.395347 8.835252 7.210720 5.870590 4.346741 4.345980 8.893694 5.570263 2.516402 2.513664 7.633141 5.542282 0.000000 4.719725 1.043198 3.367853 4.180058 1.964257 3.962754 2.571282 4.392194 5.570517 4.048923 2.652195 3.865911 6.582190 5.355288 5.678337 4.060107 6.497470 3.954103 4.847904 6.505588 5.150857 4.888841 6.284568 4.074629 6.022899 3.205841 2.245350 4.359145 7.618257 5.655416 6.200970 3.247750 7.486421 0.000000 6.900883 5.100820 5.944666 6.964848 4.706104 6.837057 3.450582 7.957010 8.043916 7.153761 2.173935 3.921304 9.129797 8.351654 9.089766 8.161444 9.271952 1.095471 3.440120 10.244154 9.428480 2.180456 10.400171 5.749868 8.187299 6.564889 2.497867 5.016876 10.003797 8.709936 9.162838 7.461560 10.232403 4.498258 0.000000 6.689164 5.824906 5.081695 5.336161 4.718184 6.488632 3.448356 7.775464 5.848782 5.594991 3.918393 2.173524 6.545980 6.311802 8.957762 8.068739 6.761225 3.440206 1.095423 10.206765 9.439362 2.179536 10.424644 4.508523 6.022219 5.586157 5.014889 2.495670 7.183136 6.798493 8.980723 7.376358 7.528658 5.844621 4.347260 0.000000 4.866684 6.642166 6.072780 6.329569 6.935189 4.665913 8.334458 3.451413 6.351434 7.005979 9.118326 9.094709 7.023934 7.628504 2.173737 3.928875 7.639080 10.466350 10.450040 1.095607 3.443154 11.077832 2.182489 6.652719 6.144942 7.300167 8.787626 8.763511 7.325452 8.335038 2.521908 5.018747 8.348652 7.524821 11.138917 11.116927 0.000000 5.808352 4.687209 5.240410 5.003926 5.478083 4.740422 6.939017 3.442571 5.680795 4.725401 7.715233 7.769820 6.054551 5.175429 3.917195 2.172211 5.827248 9.087429 9.131408 3.442405 1.095563 9.725771 2.178855 6.295873 6.226795 4.585521 7.399240 7.492234 6.819196 5.381523 5.011826 2.505752 6.456619 5.342346 9.773575 9.842274 4.348993 0.000000 7.593370 6.258709 6.313481 6.986509 5.442294 7.524711 3.940041 8.809851 7.786948 7.185921 3.440800 3.442633 8.673937 8.131704 9.988161 9.079364 8.834780 2.181450 2.181213 11.237318 10.438846 1.095523 11.444092 5.846937 7.922064 6.847568 4.343368 4.343059 9.415184 8.509442 9.996645 8.343572 9.676477 5.906052 2.513401 2.513087 12.146389 10.807390 0.000000 6.127480 6.418721 6.469612 6.404994 7.045319 5.429933 8.546283 3.934166 6.693324 6.566003 9.323364 9.375889 7.101659 6.989884 3.437972 3.443924 7.247507 10.726122 10.772454 2.182492 2.181157 11.389983 1.096179 7.347215 6.899431 6.673439 8.943963 9.045760 7.585233 7.401037 4.354364 4.346947 7.826310 7.184362 11.393488 11.471101 2.514863 2.511232 12.485274 0.000000 0.3947688 0.1782026 0.1452232 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 13096 LenP2D= 41754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.96D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 254 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.748201602425 -938.799597744101 -0.051396141676 -938.986652574556 -0.187054830455 -938.347435716557 0.639216857999 -939.048519023420 -0.701083306863 -939.101276925589 -0.052757902169 -939.103034941505 -0.001758015916 -939.103165388381 -0.000130446876 -939.103188525321 -0.000023136940 -939.103192785172 -0.000004259851 -939.103056567385 0.000136217787 -939.103057020322 -0.000000452937 -939.103056887746 0.000000132577 -939.103057140655 -0.000000252910 -939.103057149330 -0.000000008675 -939.103057150435 -0.000000001105 -939.103057150564 -0.000000000129 -939.103057150603 -0.000000000039 -939.103057151 18 9.353543717591e+02 -5.742481018149e+03 2.088858303053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.07028877e-01 -1.30828831e+00 -4.52167549e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009167284 0.065127772 0.037182693 0.029962759 0.012049976 -0.003105777 -0.007623015 0.002280630 0.012952267 -0.006260136 0.003349347 0.002713972 -0.013909461 -0.005168140 0.008546821 0.005385458 -0.052288758 -0.030254546 0.010778706 0.003760275 -0.004236873 -0.004838542 0.003813248 0.001294589 -0.001136143 0.000828050 0.003799666 0.002365934 0.003638880 -0.007685869 0.000014450 0.009224558 0.000604377 0.004199511 -0.009993216 -0.000811918 -0.001376199 -0.006356254 0.009258219 0.004206973 -0.002631423 -0.008719989 -0.000536782 -0.001657419 0.006745969 -0.003452927 0.007836360 -0.009312067 0.002772099 -0.010298435 -0.000092147 -0.007186627 0.007276372 0.002026297 -0.002582903 -0.009368539 -0.001323193 0.005782948 -0.004468092 0.005847771 0.002041342 0.002581563 -0.007610853 -0.011181329 -0.002627474 0.000802094 0.010282054 -0.003448823 -0.003679240 0.007696105 -0.001422807 -0.010646688 -0.002726737 0.002994278 0.003590397 -0.001019258 0.000897844 -0.001796681 0.001666472 0.003519169 0.000377932 0.001429864 -0.001611743 -0.000861508 -0.000824157 -0.002981107 0.003738332 0.002017320 -0.001699312 -0.003660424 -0.001294655 -0.001213967 0.004172475 -0.001607849 -0.001158482 0.001122492 0.001287865 -0.005156707 -0.000006686 -0.015603261 -0.001104447 -0.008140975 -0.003032393 0.003098877 0.000860025 -0.001268630 -0.004167658 -0.000717702 0.003154647 -0.002526857 0.002930476 0.001434883 0.001520766 -0.004557295 -0.004391477 -0.001051658 0.000339349 0.004540374 -0.001396645 -0.001685782 0.065127772 0.010589583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.125307646322 -939.125330647026 -0.000023000705 -939.125328319014 0.000002328013 -939.125331047956 -0.000002728942 -939.125331104992 -0.000000057035 -939.125331117425 -0.000000012433 -939.125331119173 -0.000000001748 -939.125331119288 -0.000000000115 -939.125331119287 0.000000000001 -939.125331119 9 9.342145814082e+02 -5.650260974912e+03 2.043440963519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751806 -13.996978 -9.989817 -9.969494 -9.932236 -9.925534 -9.925087 -9.923211 -9.921898 -9.921295 -9.921058 -9.920486 -9.913931 -9.911054 -9.910544 -9.910206 -9.909544 -9.908639 -9.907386 -9.906292 -9.905251 -9.904863 -9.902637 -0.948275 -0.847255 -0.787636 -0.783364 -0.775691 -0.722367 -0.696520 -0.689458 -0.684562 -0.678184 -0.673508 -0.650044 -0.585935 -0.566210 -0.559015 -0.551837 -0.543808 -0.538858 -0.514608 -0.491849 -0.486044 -0.470717 -0.447001 -0.437787 -0.424797 -0.417376 -0.411141 -0.408592 -0.399987 -0.392392 -0.388573 -0.388102 -0.381375 -0.376669 -0.371206 -0.361576 -0.352445 -0.342759 -0.339805 -0.326961 -0.323132 -0.316328 -0.314858 -0.309525 -0.305441 -0.301327 -0.294685 -0.288346 -0.242172 -0.237842 -0.232638 -0.230114 -0.226742 -0.223585 -0.215623 -0.196984 -0.091218 -0.086616 -0.053661 -0.045036 -0.039980 -0.032523 -0.020340 -0.002486 0.071769 0.082540 0.084908 0.089333 0.095277 0.106232 0.109301 0.118865 0.122292 0.125998 0.128959 0.131855 0.136286 0.136592 0.140515 0.148684 0.152039 0.161083 0.163686 0.173391 0.181651 0.189306 0.198874 0.203128 0.208372 0.211687 0.214678 0.216430 0.227505 0.230106 0.241330 0.252359 0.257290 0.262679 0.265141 0.270256 0.274819 0.278184 0.281028 0.285642 0.292716 0.296389 0.306628 0.310927 0.318047 0.331984 0.333848 0.336106 0.341761 0.343057 0.352302 0.355360 0.357455 0.363277 0.364637 0.368327 0.370761 0.376482 0.384798 0.387638 0.389636 0.392913 0.395272 0.401471 0.406099 0.409637 0.410571 0.420563 0.424655 0.427841 0.431774 0.433316 0.440025 0.449990 0.451954 0.458133 0.463829 0.476517 0.479444 0.490870 0.493044 0.506514 0.511177 0.521111 0.533262 0.539311 0.551447 0.565541 0.571039 0.591352 0.596387 0.600409 0.610404 0.613629 0.624050 0.625038 0.632043 0.638662 0.646620 0.649643 0.660782 0.671596 0.679310 0.689963 0.705383 0.711815 0.726149 0.748718 0.756248 0.774602 0.794386 0.825232 0.845872 0.885976 0.890537 0.899768 0.909611 0.914508 0.916284 0.924745 0.929765 0.948485 0.959100 0.970424 0.975186 0.994984 0.997627 1.000303 1.040006 1.042837 1.054679 1.063197 1.086046 1.106483 1.116939 1.124978 1.127737 1.160127 1.169467 1.184921 1.210861 1.220436 1.269000 1.299392 1.330627 1.339277 1.358519 1.376176 1.447615 1.477692 1.496214 1.513641 1.555197 1.725716 22.272266 22.367153 22.382722 22.508978 22.528435 22.540848 22.552924 22.558905 22.566425 22.602768 22.610481 22.646694 22.662541 22.674020 22.682482 22.692012 22.702016 22.718776 22.765935 22.776250 22.785491 31.538506 41.560611 29.116722 22.046379 15.955618 15.954735 15.953851 15.955449 15.954061 15.954518 15.955766 15.955796 15.954285 15.955614 15.953441 15.956028 15.955636 15.955498 15.956226 15.954582 15.954256 15.955560 15.954468 15.955290 15.953479 2.608606 1.842413 1.533325 1.508353 1.508731 1.563874 1.641442 1.621148 1.654588 1.604361 1.621540 1.632260 1.593824 1.576012 1.473137 1.433756 1.466586 1.503484 1.521710 1.268821 1.147575 1.017928 1.255256 1.408586 1.353864 1.397346 1.323061 1.382711 1.392518 1.392168 1.237189 1.248179 1.361214 1.212592 1.195295 1.780814 1.316860 1.176498 1.372856 1.365550 1.128558 1.263061 1.384251 1.405919 1.445098 1.425735 1.453677 1.436985 1.149238 1.328451 1.278302 1.194346 1.339627 1.265500 1.699334 2.175921 1.804947 1.587306 1.364266 1.405033 1.415611 1.426979 1.641736 1.720012 1.279082 1.561196 1.459147 1.402076 1.208487 1.661249 1.305447 1.231226 1.188021 1.131832 1.217931 1.215990 1.203995 1.245541 1.247866 1.462221 1.421606 1.370105 1.360415 1.477065 1.418367 1.738318 1.442177 1.056876 0.996295 1.324311 1.415074 1.217429 1.178149 1.207227 1.303678 1.239471 1.424302 1.295672 1.389650 1.350240 1.402770 1.539847 1.501271 1.388795 1.408125 1.815267 1.415116 1.407546 1.528535 1.792807 1.578610 1.728115 1.513651 1.863206 1.784335 1.643307 1.642695 1.667388 1.564318 1.578584 1.701348 1.688959 1.757428 1.780226 1.698592 1.574717 1.974868 1.763067 1.841354 1.860280 1.832145 1.829136 1.998263 1.871642 2.208896 2.164747 2.054074 2.206643 1.942013 2.005193 1.897490 2.113063 2.039240 1.814283 2.017148 1.938577 1.774342 2.072366 2.386108 1.884447 2.265646 2.325101 2.622846 2.085819 2.178539 1.936334 2.072403 3.134418 2.926721 2.539830 2.647590 2.091279 1.955413 2.136975 2.209146 2.242202 2.227434 2.284327 2.597318 2.652152 2.804466 2.436197 2.365348 2.376009 2.301527 2.568803 2.480371 2.716884 2.716450 2.785317 2.910796 2.747164 2.888715 2.881583 2.896902 2.811383 2.850520 2.891755 2.907720 2.912407 2.923312 2.962158 3.039176 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5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13254 0.85913 0.97671 0.86533 1.29574 1.04138 1.02713 0.42662 0.32715 0.25799 1.15986 0.83023 0.88945 0.82986 1.13456 0.85597 0.90663 0.29859 0.26097 0.13366 1.17426 0.81382 0.71549 0.73440 0.88378 0.86278 0.91210 0.12838 0.01930 0.11358 1.17441 0.81391 0.75219 0.43060 0.78454 0.86735 0.92273 0.16567 -0.08265 -0.26716 1.17454 0.81370 0.77135 0.43064 0.90199 0.76911 0.83802 0.13405 0.17825 0.04687 1.17469 0.81362 0.79132 0.40536 0.90107 0.74055 0.79189 0.04055 0.12388 0.11101 1.17438 0.81386 0.75375 0.44618 0.89629 0.89891 0.80228 -0.12506 -0.19224 0.16859 1.17436 0.81385 0.75232 0.47502 0.88883 0.80747 0.91083 -0.07741 0.17265 -0.18735 1.17438 0.81403 0.75039 0.56863 0.77922 0.90527 0.93064 0.21804 0.06056 0.20460 1.17437 0.81400 0.75092 0.56207 0.77919 0.91256 0.92580 0.22687 0.07548 0.17117 1.17439 0.81401 0.75160 0.55287 0.92426 0.90864 0.77608 0.07189 0.16606 0.24288 1.17439 0.81397 0.75358 0.57067 0.92813 0.90661 0.77550 0.04726 0.17296 0.22571 1.17442 0.81413 0.75525 0.53105 0.77096 0.90623 0.92659 0.22968 0.06656 0.05180 1.17441 0.81412 0.75467 0.53262 0.76885 0.90202 0.93317 0.21868 0.02391 0.11449 1.17441 0.81400 0.75550 0.55576 0.91460 0.75079 0.93639 0.04158 0.21146 0.21452 1.17441 0.81387 0.76075 0.56445 0.94526 0.74377 0.91456 0.03233 0.19969 0.12444 1.17442 0.81415 0.75498 0.54178 0.77402 0.92039 0.90817 0.22948 0.14948 -0.02134 1.17441 0.81412 0.75463 0.53585 0.92037 0.90653 0.77775 0.03114 0.10902 0.21638 1.17441 0.81409 0.75441 0.53354 0.91912 0.90702 0.77832 0.01956 0.12136 0.22298 1.17440 0.81414 0.75357 0.53400 0.92587 0.77838 0.90463 0.08111 0.23357 0.03716 1.17440 0.81410 0.75326 0.53363 0.91218 0.77604 0.92272 -0.00945 0.23354 0.16229 1.17443 0.81414 0.75734 0.53566 0.94244 0.88435 0.77035 0.14542 0.00951 0.19771 1.17445 0.81413 0.75861 0.53777 0.93471 0.75681 0.90032 0.13613 0.20795 0.00701 0.50783 0.23498 0.51565 0.24149 0.51535 0.22632 0.51476 0.24410 0.51500 0.22887 0.51591 0.25748 0.51614 0.25736 0.51149 0.21609 0.51157 0.21418 0.51576 0.25486 0.50398 0.26378 0.51554 0.25184 0.51540 0.25209 0.51587 0.25442 0.51611 0.25512 0.51527 0.25017 0.51591 0.25526 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.209718 -0.299796 -0.357886 0.438400 -0.058518 0.106067 0.363054 0.269431 -0.405756 -0.392415 -0.382674 -0.368782 -0.226660 -0.236928 -0.369020 -0.273524 -0.245525 -0.240210 -0.244806 -0.236844 -0.272697 -0.231352 -0.227884 0.257192 0.242862 0.258338 0.241135 0.256124 0.226611 0.226493 0.272420 0.274254 0.229385 0.232236 0.232622 0.232504 0.229707 0.228775 0.234561 0.228824 0.00000 -6.33927033e-01 -8.29021343e-01 -8.19059568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6113 -2.1072 -2.0818 3.3720 -109.9991 -129.4621 -132.7180 -3.8979 1.7608 -7.5211 14.0607 -5.4024 -8.6583 -3.8979 1.7608 -7.5211 -39.7313 -49.6451 -103.1262 -13.5306 37.2224 -26.8602 19.0776 -25.7945 -42.7380 22.1678 -5805.7559 -2554.4976 -1056.5174 136.6524 -252.2684 -128.6050 -51.5145 -239.0143 -51.0335 -1533.7472 -1316.2728 -604.4746 -30.3969 -22.2905 17.3245 0 -939.1253311 8.033E-9 4.059E-5 10.4537623,-4.0165456,-6.4372167,-2.8979639,1.3090984,-5.5917599 C01 [X(C21H17N1O1)] -0.633927 -0.8290213 -0.8190596 @ -0.000059649 0.000051787 0.000081886 -0.000070014 -0.000016869 0.000073059 0.000146988 -0.000089526 0.000157976 -0.000081893 0.000013641 -0.000117453 0.000049669 0.000065825 -0.000118621 0.000092160 0.000001715 -0.000146699 -0.000052546 0.000081332 -0.000021053 -0.000076349 0.000011850 0.000029018 -0.000008409 0.000000657 0.000020052 0.000010505 -0.000032072 0.000019137 0.000078222 -0.000082265 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-0.000004250 0.000009087 0.000005205 0.000006944 -0.000007340 -0.000000375 -0.000004052 0.000011288 282.2307999999998 AuxInfo=1/0/N:17,22,23,13,14,18,19,20,21,9,10,11,12,15,16,4,7,8,3,5,6,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,23.1/rA:40O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s5;s6;s4;s4;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s15;s16;s18s19;s20s21;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000244349 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:17,22,23,13,14,18,19,20,21,9,10,11,12,15,16,4,7,8,3,5,6,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,23.1/rA:40O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s5;s6;s4;s4;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s15;s16;s18s19;s20s21;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3577.inp" -scrdir="/scratch/" chk=000244349-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 000244349 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000347 0.000072 0.087289 0.024452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.384706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1733.4800730687 264 620 264 79 79 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 40 40 40 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 0 282.2307999999998 AuxInfo=1/0/N:17,22,23,13,14,18,19,20,21,9,10,11,12,15,16,4,7,8,3,5,6,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,23.1/rA:40O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s5;s6;s4;s4;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s15;s16;s18s19;s20s21;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.853801 0.000000 2.414194 2.454655 0.000000 3.598703 3.292925 1.538418 0.000000 3.321324 1.313935 1.536280 2.589324 0.000000 1.266482 2.978690 1.569862 2.603065 2.583547 0.000000 4.218519 2.491012 2.592452 3.516082 1.502758 3.798227 0.000000 2.401139 3.400093 2.698921 3.176992 3.514322 1.497704 4.936032 0.000000 3.924405 4.653387 2.534764 1.420281 3.868348 3.190631 4.640847 3.701560 0.000000 4.824670 3.342045 2.603278 1.416332 2.991495 3.694133 3.854413 3.933445 2.439801 0.000000 5.013435 3.031593 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2.142337 2.128724 2.088144 2.582878 3.473940 2.685087 3.350416 3.807573 2.691845 4.047600 4.514628 4.500229 4.197309 4.800055 4.776175 3.950615 5.807603 5.577384 4.839905 6.260864 0.000000 3.429350 5.078643 2.708258 2.180036 4.193045 3.035129 4.893804 3.729211 1.097379 3.434549 6.239273 4.638288 2.175250 3.913864 4.366761 4.420425 3.440902 7.161356 5.824967 5.438922 5.486594 6.989841 5.926215 2.525453 0.000000 5.082703 2.678458 2.828688 2.178653 2.632446 3.926424 3.483992 4.131088 3.435705 1.095381 4.583369 3.798926 3.918558 2.174652 5.514702 3.490927 3.441352 5.651117 5.029629 6.223151 4.531588 5.839931 5.812796 3.685418 4.343829 0.000000 4.998484 2.799744 4.125829 5.303014 2.740291 4.760466 2.184274 5.677509 6.528799 5.533040 1.096928 3.443053 7.705439 6.879920 6.812052 5.815975 7.862491 2.172987 3.919474 7.874822 7.027799 3.439364 7.972871 4.276904 6.716249 4.881861 0.000000 4.706500 3.972697 2.743022 2.843640 2.765072 4.248972 2.184446 5.423863 3.481196 3.276047 3.443678 1.095601 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2.802759 4.454294 2.174241 3.929505 2.762824 5.337875 5.275785 4.684549 3.763721 3.439655 1.091246 4.621431 6.692501 6.641047 3.923233 2.177338 7.256476 3.441515 3.967213 4.502936 2.524740 5.181819 5.061060 5.636729 4.236332 4.330678 0.000000 7.233879 6.763542 5.481412 3.944473 6.319940 6.270108 6.989388 6.248313 3.442398 3.446148 8.350652 6.543578 2.182734 2.181821 7.096870 5.864425 1.095681 9.179006 7.568847 7.533873 6.395348 8.835252 7.210721 5.870590 4.346741 4.345981 8.893695 5.570263 2.516402 2.513665 7.633141 5.542283 0.000000 4.719725 1.043198 3.367852 4.180058 1.964256 3.962754 2.571282 4.392193 5.570517 4.048923 2.652194 3.865911 6.582190 5.355287 5.678337 4.060107 6.497470 3.954103 4.847903 6.505588 5.150857 4.888841 6.284569 4.074629 6.022899 3.205840 2.245351 4.359144 7.618257 5.655415 6.200970 3.247750 7.486421 0.000000 6.900882 5.100820 5.944666 6.964848 4.706104 6.837057 3.450581 7.957009 8.043916 7.153760 2.173935 3.921303 9.129797 8.351654 9.089766 8.161444 9.271952 1.095471 3.440120 10.244154 9.428479 2.180455 10.400171 5.749867 8.187299 6.564888 2.497866 5.016875 10.003796 8.709936 9.162838 7.461560 10.232403 4.498258 0.000000 6.689164 5.824906 5.081695 5.336162 4.718184 6.488632 3.448355 7.775464 5.848782 5.594991 3.918393 2.173524 6.545980 6.311802 8.957762 8.068739 6.761225 3.440205 1.095422 10.206765 9.439361 2.179536 10.424644 4.508523 6.022220 5.586157 5.014888 2.495670 7.183136 6.798493 8.980722 7.376358 7.528658 5.844621 4.347259 0.000000 4.866685 6.642165 6.072780 6.329569 6.935189 4.665913 8.334458 3.451413 6.351434 7.005979 9.118326 9.094709 7.023934 7.628504 2.173737 3.928875 7.639080 10.466350 10.450039 1.095606 3.443153 11.077832 2.182488 6.652719 6.144942 7.300168 8.787627 8.763510 7.325452 8.335038 2.521908 5.018746 8.348653 7.524820 11.138917 11.116926 0.000000 5.808352 4.687209 5.240410 5.003926 5.478083 4.740422 6.939017 3.442571 5.680794 4.725401 7.715233 7.769820 6.054551 5.175429 3.917195 2.172210 5.827248 9.087429 9.131408 3.442405 1.095563 9.725771 2.178855 6.295873 6.226795 4.585521 7.399241 7.492234 6.819196 5.381523 5.011827 2.505752 6.456619 5.342346 9.773575 9.842274 4.348992 0.000000 7.593369 6.258709 6.313481 6.986509 5.442294 7.524710 3.940040 8.809850 7.786948 7.185921 3.440800 3.442632 8.673937 8.131704 9.988161 9.079364 8.834780 2.181449 2.181213 11.237318 10.438845 1.095523 11.444092 5.846936 7.922064 6.847567 4.343368 4.343059 9.415183 8.509442 9.996645 8.343571 9.676477 5.906052 2.513401 2.513086 12.146388 10.807390 0.000000 6.127481 6.418721 6.469612 6.404994 7.045319 5.429934 8.546284 3.934167 6.693324 6.566004 9.323364 9.375889 7.101660 6.989884 3.437972 3.443924 7.247508 10.726123 10.772454 2.182493 2.181157 11.389983 1.096179 7.347216 6.899432 6.673439 8.943964 9.045760 7.585234 7.401037 4.354365 4.346947 7.826311 7.184362 11.393488 11.471101 2.514864 2.511232 12.485274 0.000000 C21H17NO 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 0 282.2307999999998 AuxInfo=1/0/N:17,22,23,13,14,18,19,20,21,9,10,11,12,15,16,4,7,8,3,5,6,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,23.1/rA:40O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s5;s6;s4;s4;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s15;s16;s18s19;s20s21;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3947688 0.1782026 0.1452232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 13096 LenP2D= 41754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.96D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 254 254 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.794680984205 -938.903906141461 -0.109225157256 -938.980878763463 -0.076972622002 -938.167273931168 0.813604832294 -939.038913135240 -0.871639204072 -939.090617349757 -0.051704214517 -939.124423308491 -0.033805958734 -939.125065783287 -0.000642474796 -939.125178646132 -0.000112862845 -939.125211178788 -0.000032532656 -939.125300953477 -0.000089774689 -939.125300549717 0.000000403759 -939.125301419193 -0.000000869475 -939.125301486720 -0.000000067527 -939.125301543045 -0.000000056325 -939.125301545105 -0.000000002060 -939.125301545341 -0.000000000236 -939.125301545437 -0.000000000096 -939.125301545450 -0.000000000013 -939.125301545 19 9.342147788677e+02 -5.650261295583e+03 2.043441142101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134274. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.66D+02 1.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.46D+02 1.97D+00. 120 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.11D-01 5.72D-02. 120 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.64D-04 9.90D-04. 92 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.85D-08 1.62D-05. 10 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 4.31D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.74D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 585 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.979 -2.288 211.997 10.965 2.214 190.416 496.222 -8.263 397.566 45.163 -1.445 448.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4553.900S 2018-01-24T16:53:48.000+01:00 -18.75180 -13.99698 -9.98981 -9.96949 -9.93223 -9.92553 -9.92508 -9.92321 -9.92190 -9.92130 -9.92106 -9.92049 -9.91393 -9.91105 -9.91054 -9.91021 -9.90954 -9.90863 -9.90739 -9.90629 -9.90525 -9.90486 -9.90263 -0.94827 -0.84726 -0.78764 -0.78336 -0.77570 -0.72236 -0.69652 -0.68946 -0.68456 -0.67818 -0.67351 -0.65004 -0.58594 -0.56621 -0.55901 -0.55183 -0.54381 -0.53886 -0.51461 -0.49185 -0.48605 -0.47072 -0.44700 -0.43779 -0.42479 -0.41737 -0.41114 -0.40859 -0.39998 -0.39239 -0.38857 -0.38810 -0.38137 -0.37667 -0.37121 -0.36157 -0.35244 -0.34276 -0.33980 -0.32696 -0.32313 -0.31633 -0.31486 -0.30952 -0.30544 -0.30133 -0.29468 -0.28835 -0.24217 -0.23784 -0.23264 -0.23011 -0.22674 -0.22358 -0.21562 -0.19698 -0.09121 -0.08662 -0.05366 -0.04503 -0.03998 -0.03252 -0.02034 -0.00248 0.07177 0.08254 0.08491 0.08933 0.09528 0.10624 0.10931 0.11887 0.12230 0.12600 0.12896 0.13186 0.13629 0.13660 0.14052 0.14869 0.15204 0.16108 0.16369 0.17339 0.18165 0.18931 0.19888 0.20313 0.20837 0.21169 0.21469 0.21644 0.22751 0.23012 0.24134 0.25236 0.25730 0.26270 0.26517 0.27027 0.27483 0.27819 0.28103 0.28567 0.29273 0.29640 0.30665 0.31095 0.31805 0.33198 0.33385 0.33611 0.34176 0.34306 0.35231 0.35536 0.35746 0.36327 0.36463 0.36833 0.37075 0.37649 0.38479 0.38764 0.38964 0.39293 0.39526 0.40147 0.40610 0.40964 0.41060 0.42057 0.42466 0.42787 0.43177 0.43330 0.44004 0.44998 0.45197 0.45813 0.46383 0.47652 0.47944 0.49088 0.49304 0.50652 0.51118 0.52112 0.53325 0.53931 0.55146 0.56554 0.57104 0.59136 0.59639 0.60042 0.61040 0.61363 0.62404 0.62503 0.63203 0.63866 0.64663 0.64962 0.66076 0.67155 0.67928 0.68996 0.70537 0.71181 0.72615 0.74872 0.75626 0.77460 0.79440 0.82524 0.84586 0.88599 0.89054 0.89978 0.90962 0.91453 0.91628 0.92475 0.92978 0.94849 0.95912 0.97043 0.97520 0.99501 0.99764 1.00031 1.04001 1.04285 1.05468 1.06321 1.08608 1.10650 1.11692 1.12498 1.12776 1.16014 1.16947 1.18493 1.21086 1.22044 1.26899 1.29939 1.33062 1.33927 1.35853 1.37617 1.44762 1.47769 1.49621 1.51363 1.55520 1.72571 22.27227 22.36715 22.38273 22.50898 22.52844 22.54085 22.55293 22.55891 22.56643 22.60277 22.61048 22.64670 22.66254 22.67402 22.68249 22.69202 22.70202 22.71878 22.76594 22.77625 22.78549 31.53850 41.56061 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.209746 -0.299828 -0.357705 0.438412 -0.058535 0.106215 0.363059 0.269536 -0.405758 -0.392479 -0.382770 -0.368690 -0.226618 -0.236914 -0.368989 -0.273706 -0.245584 -0.240228 -0.244784 -0.236831 -0.272781 -0.231351 -0.227862 0.257138 0.242837 0.258328 0.241118 0.256114 0.226592 0.226478 0.272435 0.274238 0.229417 0.232230 0.232629 0.232504 0.229704 0.228806 0.234558 0.228812 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.209746 -0.067598 -0.100567 0.438412 -0.058535 0.106215 0.363059 0.269536 -0.162921 -0.134150 -0.141653 -0.112576 -0.000026 -0.010436 -0.096555 0.000532 -0.016167 -0.007598 -0.012280 -0.007126 -0.043975 0.003207 0.000950 0.00000 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