Gaussian 09 GINC-KIMIK2027 CBGUSER 000264407 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 266.23139999999984 0 1 AuxInfo=1/0/N:22,21,17,16,4,20,19,11,10,2,14,18,7,12,8,9,15,13,6,5,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:41N2CC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s5;s1s4;s6;s8;s5;s6;s9;s12;s9;s13;s10;s11s16;s14s15;s13;s15;s19;s20s21;s2;s2;s4;s4;s7;s7;s8;s8;s10;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11448.inp" -scrdir="/scratch/" chk=000264407.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 000264407 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 3 7 3 4 23 24 5 7 25 26 6 10 8 11 27 28 9 29 30 12 14 16 31 17 32 13 33 15 19 18 34 18 20 17 35 36 37 21 38 22 39 22 40 41 1.298 1.4857 1.5263 1.5434 1.1026 1.1023 1.4757 1.5549 1.1009 1.1008 1.4067 1.4051 1.5063 1.4059 1.1082 1.1081 1.5081 1.1109 1.1126 1.3765 1.4302 1.3946 1.0896 1.3945 1.0897 1.4284 1.095 1.4194 1.4325 1.3719 1.0879 1.4307 1.4313 1.4001 1.0881 1.0891 1.0888 1.3718 1.0897 1.3722 1.0884 1.4265 1.0885 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 23 1 1 2 2 2 2 7 7 25 3 3 6 5 5 8 1 1 1 4 4 27 6 6 6 9 9 29 8 8 12 5 5 16 6 6 17 9 9 13 12 12 15 9 9 18 13 13 18 10 10 17 11 11 16 14 14 15 13 13 21 15 15 22 19 19 22 20 20 21 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 7 4 23 24 23 24 24 2 5 5 7 25 26 25 26 26 6 10 10 8 11 11 4 27 28 27 28 28 9 29 30 29 30 30 12 14 14 16 31 31 17 32 32 13 33 33 15 19 19 18 34 34 18 20 20 17 35 35 16 36 36 15 37 37 21 38 38 22 39 39 22 40 40 21 41 41 109.8771 102.9546 111.2966 111.2982 112.3951 112.4738 106.5372 115.2252 124.8981 119.8732 104.7368 111.4894 111.5171 111.2363 111.2568 106.7001 121.8259 118.0914 120.0815 122.0259 119.0321 118.942 107.2055 108.9874 109.0333 112.2331 112.2789 107.0413 111.1249 109.4622 111.4817 111.0577 108.8796 104.6619 120.6631 119.2647 120.0713 120.3007 119.6294 120.0667 120.6484 119.3838 119.9607 120.4975 120.6506 118.8512 119.4177 121.4701 119.1122 120.4021 119.007 120.5908 118.9776 119.2431 121.7793 119.8115 120.0971 120.0904 120.1254 119.9475 119.9263 120.6334 120.755 118.6116 120.4145 118.4404 121.145 120.4024 118.6576 120.94 120.4383 120.897 118.6647 120.3894 120.9387 118.6719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 3 3 3 4 4 23 23 24 24 3 3 3 23 23 23 24 24 24 1 1 2 2 2 2 2 25 25 25 26 26 26 3 3 10 10 3 3 6 6 5 5 5 11 11 11 5 5 8 8 6 6 29 29 30 30 8 8 14 14 8 8 12 12 5 5 31 31 6 6 32 32 9 9 33 33 12 12 19 19 12 12 15 15 9 9 34 34 13 13 20 20 13 13 18 18 10 10 35 35 13 13 38 38 15 15 39 39 19 19 40 40 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 3 3 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 2 5 4 27 28 1 5 1 5 1 5 7 25 26 7 25 26 7 25 26 6 10 6 10 1 27 28 1 27 28 1 27 28 8 11 8 11 16 31 16 31 9 29 30 9 29 30 17 32 17 32 12 14 12 14 12 14 13 33 13 33 18 34 18 34 17 35 17 35 16 36 16 36 15 19 15 19 18 20 18 20 21 38 21 38 15 37 15 37 14 37 14 37 22 39 22 39 11 36 11 36 22 40 22 40 21 41 21 41 20 41 20 41 0.0284 179.3395 0.1563 -121.5416 121.9359 -0.1985 -179.5469 120.4165 -58.932 -120.9072 59.7443 0.2675 120.67 -120.1744 -119.5919 0.8106 119.9662 120.1682 -119.4293 -0.2737 79.236 -101.1729 -101.4827 78.1084 -0.2673 119.3719 -119.99 -120.838 -1.1987 119.4394 120.3474 -120.0133 0.6248 -0.528 179.3933 179.8889 -0.1898 -179.3385 1.3064 0.2601 -179.0951 -110.8171 126.1534 10.8404 69.2615 -53.768 -169.081 0.0384 179.0719 179.9621 -1.0043 67.2141 -113.1343 -170.6784 8.9732 -55.9499 123.7017 179.5146 -0.8083 -0.1342 179.5429 -179.4346 0.5715 0.2191 -179.7748 -0.1754 -179.7969 179.177 -0.4445 0.0453 179.7234 -178.9827 0.6954 -0.0503 179.9637 -179.7331 0.2809 0.1522 -179.8988 -179.8614 0.0876 179.9177 -0.1693 -0.0684 179.8446 -0.1149 179.9408 179.879 -0.0654 -0.0696 179.8759 179.9827 -0.0717 -0.0437 179.981 179.9038 -0.0714 0.023 -179.6552 179.6445 -0.0337 0.004 179.9635 -179.9067 0.0529 -0.0212 -179.984 179.9535 -0.0094 0.0416 -179.9947 -179.9188 0.0449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12782 LenP2D= 40720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.32D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00259 0.00507 0.00788 0.00944 0.01442 0.01476 0.01709 0.01724 0.01731 0.01791 0.01890 0.01916 0.01931 0.01944 0.02007 0.02051 0.02068 0.02071 0.02083 0.02095 0.02098 0.02120 0.02130 0.02140 0.02158 0.02185 0.02214 0.02274 0.02619 0.03368 0.03617 0.04834 0.05143 0.05462 0.05721 0.06068 0.06475 0.06761 0.07897 0.08075 0.09688 0.10009 0.11194 0.11864 0.13240 0.13859 0.15903 0.15979 0.15996 0.16000 0.16000 0.16001 0.16004 0.16006 0.16051 0.16129 0.20716 0.21519 0.21913 0.22000 0.22052 0.22288 0.22528 0.23326 0.23570 0.24009 0.24326 0.24481 0.24750 0.25126 0.26115 0.27536 0.27790 0.28307 0.30801 0.31733 0.32093 0.32438 0.32773 0.32792 0.32930 0.33316 0.33444 0.33588 0.33640 0.34295 0.34601 0.34848 0.34859 0.34926 0.34963 0.34992 0.34999 0.35016 0.35035 0.35074 0.35371 0.36746 0.38076 0.38667 0.39161 0.39699 0.39784 0.40958 0.41427 0.42215 0.43651 0.45689 0.45947 0.46845 0.48035 0.48616 0.49804 0.50730 0.52213 0.64194 RFO step: Lambda=-3.18396422D-08. 1 2 0.00097605 0.00000036 0.00000238 0.00000237 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 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 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 2.49136 2.82606 2.91623 2.93412 2.09545 2.08580 2.81126 2.94872 2.08390 2.08764 2.71295 2.69841 2.89735 2.68204 2.09504 2.08668 2.89401 2.09209 2.07954 2.64722 2.71462 2.65819 2.06879 2.66303 2.07226 2.70725 2.07219 2.74013 2.71310 2.63834 2.07396 2.70830 2.71115 2.67074 2.06993 2.07064 2.07299 2.63936 2.07247 2.63948 2.07322 2.70761 2.07080 2.07081 1.90902 1.78804 1.91370 1.96418 1.94564 1.97987 1.87260 1.98675 2.17251 2.12307 1.79965 1.97239 1.92023 1.96766 1.91975 1.88352 2.17519 2.03732 2.07053 2.17165 2.06417 2.04711 1.86233 1.88360 1.90948 1.95762 1.98048 1.86821 1.97211 1.88450 1.91250 1.89577 1.90135 1.89620 2.10887 2.09961 2.07468 2.13033 2.07972 2.07304 2.13610 2.06501 2.08206 2.11777 2.07061 2.09479 2.08308 2.12810 2.07201 2.11515 2.07634 2.09161 2.06822 2.08004 2.13491 2.08109 2.09753 2.10456 2.08390 2.09709 2.10219 2.10740 2.10030 2.07547 2.10993 2.07172 2.10154 2.10751 2.07508 2.10060 2.09952 2.09801 2.08565 2.09736 2.09875 2.08708 0.01434 3.11185 0.22176 -1.88539 2.37088 -0.24103 2.94325 1.82691 -1.27199 -2.37352 0.81076 0.34406 2.47357 -1.70307 -1.70118 0.42833 2.53488 2.46585 -1.68783 0.41872 0.40715 -2.75349 -2.78181 0.34073 -0.35503 1.70409 -2.45926 -2.48772 -0.42860 1.69123 1.69244 -2.53162 -0.41179 0.01753 3.13417 -3.10468 0.01196 3.13553 0.00891 -0.02392 3.13265 -1.90555 2.28059 0.21812 1.26078 -0.83628 -2.89874 0.00633 -3.14062 3.12476 -0.02218 1.40389 -1.72967 -2.78871 0.36092 -0.72605 2.42358 -3.12229 0.02565 0.01138 -3.12386 3.12349 -0.03199 -0.01023 3.11748 0.01703 -3.12719 -3.13949 -0.00052 -0.01344 3.13382 3.13355 -0.00237 -0.00313 3.13981 3.13204 -0.00822 -0.00646 3.14125 3.13383 -0.00164 -3.14083 -0.00033 0.00210 -3.14059 0.00063 3.13637 -3.12696 0.00878 0.00767 -3.12816 -3.14025 0.00711 0.00012 3.14124 -3.13511 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0.00002 -0.00001 0.00003 0.00001 -0.00009 -0.00028 0.00007 -0.00002 -0.00003 0.00000 -0.00006 0.00020 -0.00002 -0.00004 0.00000 0.00000 0.00012 -0.00005 -0.00004 0.00004 -0.00008 0.00001 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00017 0.00006 0.00013 -0.00019 -0.00003 0.00001 0.00002 0.00002 -0.00006 0.00003 0.00013 -0.00006 -0.00001 -0.00016 -0.00003 0.00013 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00011 0.00006 0.00007 -0.00008 -0.00012 -0.00003 0.00002 -0.00011 -0.00005 0.00009 0.00001 0.00005 -0.00002 0.00004 -0.00002 -0.00003 0.00007 -0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00053 0.00039 -0.00114 -0.00114 -0.00118 0.00028 0.00042 0.00034 0.00047 0.00033 0.00046 -0.00094 -0.00108 -0.00097 -0.00110 -0.00125 -0.00113 -0.00112 -0.00127 -0.00115 -0.00039 -0.00040 -0.00054 -0.00055 0.00125 0.00135 0.00117 0.00133 0.00143 0.00124 0.00129 0.00140 0.00121 0.00027 0.00012 0.00028 0.00014 -0.00008 -0.00004 -0.00009 -0.00005 -0.00084 -0.00089 -0.00085 -0.00070 -0.00074 -0.00071 -0.00007 -0.00002 -0.00021 -0.00015 -0.00036 -0.00038 -0.00043 -0.00045 -0.00032 -0.00034 -0.00006 -0.00005 -0.00003 -0.00002 0.00009 0.00012 0.00007 0.00010 -0.00002 0.00003 -0.00006 0.00000 -0.00004 0.00006 -0.00010 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00006 0.00004 0.00005 0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00007 -0.00002 -0.00002 -0.00007 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 0.00009 -0.00001 0.00004 -0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 2.49127 2.82578 2.91630 2.93410 2.09542 2.08580 2.81120 2.94892 2.08388 2.08760 2.71295 2.69842 2.89747 2.68200 2.09500 2.08673 2.89393 2.09209 2.07951 2.64725 2.71460 2.65821 2.06878 2.66303 2.07226 2.70722 2.07218 2.74017 2.71310 2.63835 2.07395 2.70828 2.71115 2.67072 2.06992 2.07063 2.07298 2.63935 2.07245 2.63946 2.07321 2.70760 2.07080 2.07080 1.90919 1.78809 1.91382 1.96399 1.94561 1.97989 1.87262 1.98677 2.17245 2.12310 1.79978 1.97233 1.92022 1.96749 1.91972 1.88365 2.17519 2.03731 2.07053 2.17161 2.06420 2.04712 1.86244 1.88366 1.90955 1.95754 1.98036 1.86818 1.97213 1.88438 1.91245 1.89586 1.90136 1.89625 2.10885 2.09965 2.07466 2.13029 2.07980 2.07300 2.13609 2.06500 2.08208 2.11778 2.07058 2.09481 2.08307 2.12812 2.07199 2.11518 2.07635 2.09158 2.06821 2.08004 2.13491 2.08111 2.09753 2.10454 2.08389 2.09710 2.10218 2.10739 2.10028 2.07550 2.10994 2.07173 2.10152 2.10752 2.07508 2.10059 2.09953 2.09802 2.08564 2.09736 2.09876 2.08707 0.01486 3.11223 0.22062 -1.88653 2.36970 -0.24074 2.94367 1.82725 -1.27152 -2.37319 0.81122 0.34313 2.47249 -1.70403 -1.70229 0.42708 2.53374 2.46473 -1.68909 0.41757 0.40676 -2.75390 -2.78235 0.34018 -0.35378 1.70545 -2.45809 -2.48639 -0.42717 1.69248 1.69373 -2.53023 -0.41058 0.01780 3.13429 -3.10440 0.01210 3.13545 0.00887 -0.02401 3.13259 -1.90639 2.27970 0.21727 1.26008 -0.83702 -2.89945 0.00625 -3.14064 3.12455 -0.02234 1.40353 -1.73005 -2.78914 0.36046 -0.72636 2.42324 -3.12235 0.02560 0.01135 -3.12389 3.12358 -0.03187 -0.01016 3.11758 0.01700 -3.12716 -3.13955 -0.00053 -0.01349 3.13388 3.13345 -0.00237 -0.00315 3.13979 3.13199 -0.00825 -0.00640 3.14129 3.13388 -0.00161 -3.14087 -0.00035 0.00207 -3.14060 0.00059 3.13637 -3.12703 0.00876 0.00765 -3.12822 -3.14025 0.00706 0.00010 3.14125 -3.13514 0.00600 0.00184 3.13764 -3.13717 -0.00137 -0.00100 3.14074 -3.14150 0.00024 0.00099 -3.14116 -3.14014 0.00089 -0.00056 -3.14159 3.14089 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.004646 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.327360e-08 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 1 1 2 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 3 7 3 4 23 24 5 7 25 26 6 10 8 11 27 28 9 29 30 12 14 16 31 17 32 13 33 15 19 18 34 18 20 17 35 36 37 21 38 22 39 22 40 41 1.3184 1.4955 1.5432 1.5527 1.1089 1.1038 1.4877 1.5604 1.1028 1.1047 1.4356 1.4279 1.5332 1.4193 1.1086 1.1042 1.5314 1.1071 1.1004 1.4008 1.4365 1.4067 1.0948 1.4092 1.0966 1.4326 1.0966 1.45 1.4357 1.3962 1.0975 1.4332 1.4347 1.4133 1.0954 1.0957 1.097 1.3967 1.0967 1.3968 1.0971 1.4328 1.0958 1.0958 -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 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 3 3 3 3 4 4 23 1 1 2 2 2 2 7 7 25 3 3 6 5 5 8 1 1 1 4 4 27 6 6 6 9 9 29 8 8 12 5 5 16 6 6 17 9 9 13 12 12 15 9 9 18 13 13 18 10 10 17 11 11 16 14 14 15 13 13 21 15 15 22 19 19 22 20 20 21 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 7 4 23 24 23 24 24 2 5 5 7 25 26 25 26 26 6 10 10 8 11 11 4 27 28 27 28 28 9 29 30 29 30 30 12 14 14 16 31 31 17 32 32 13 33 33 15 19 19 18 34 34 18 20 20 17 35 35 16 36 36 15 37 37 21 38 38 22 39 39 22 40 40 21 41 41 109.3785 102.4469 109.6467 112.539 111.4771 113.4383 107.2923 113.8322 124.4756 121.6429 103.1124 113.0094 110.021 112.7384 109.9933 107.9178 124.629 116.7296 118.6327 124.4262 118.2685 117.2908 106.7037 107.9221 109.4052 112.1633 113.473 107.0405 112.9937 107.9738 109.578 108.6196 108.9393 108.6444 120.8293 120.2987 118.8705 122.0588 119.1594 118.7763 122.3896 118.3163 119.2933 121.339 118.6373 120.0227 119.3516 121.931 118.7173 121.1894 118.9655 119.8403 118.5003 119.1776 122.3211 119.2377 120.1799 120.5823 119.3984 120.1542 120.4466 120.7449 120.3384 118.9158 120.8899 118.7007 120.4094 120.7515 118.8932 120.3553 120.2936 120.2073 119.4991 120.1699 120.2492 119.5808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 3 3 3 4 4 23 23 24 24 3 3 3 23 23 23 24 24 24 1 1 2 2 2 2 2 25 25 25 26 26 26 3 3 10 10 3 3 6 6 5 5 5 11 11 11 5 5 8 8 6 6 29 29 30 30 8 8 14 14 8 8 12 12 5 5 31 31 6 6 32 32 9 9 33 33 12 12 19 19 12 12 15 15 9 9 34 34 13 13 20 20 13 13 18 18 10 10 35 35 13 13 38 38 15 15 39 39 19 19 40 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 3 3 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 2 5 4 27 28 1 5 1 5 1 5 7 25 26 7 25 26 7 25 26 6 10 6 10 1 27 28 1 27 28 1 27 28 8 11 8 11 16 31 16 31 9 29 30 9 29 30 17 32 17 32 12 14 12 14 12 14 13 33 13 33 18 34 18 34 17 35 17 35 16 36 16 36 15 19 15 19 18 20 18 20 21 38 21 38 15 37 15 37 14 37 14 37 22 39 22 39 11 36 11 36 22 40 22 40 21 41 21 41 20 41 20 0.8214 178.2956 12.7058 -108.025 135.8412 -13.8098 168.6359 104.6745 -72.8798 -135.9927 46.453 19.7133 141.7253 -97.5785 -97.4705 24.5415 145.2377 141.2827 -96.7053 23.9909 23.3279 -157.7636 -159.3861 19.5224 -20.3419 97.6373 -140.9053 -142.536 -24.5569 96.9006 96.9695 -145.0514 -23.5939 1.0043 179.5747 -177.885 0.6854 179.6526 0.5108 -1.3707 179.4875 -109.1798 130.668 12.4975 72.2371 -47.9152 -166.0857 0.3625 -179.9441 179.0355 -1.2711 80.437 -99.1028 -159.7812 20.679 -41.5994 138.8608 -178.894 1.4696 0.6523 -178.9842 178.9627 -1.8328 -0.586 178.6185 0.9757 -179.175 -179.8793 -0.03 -0.7703 179.5545 179.5392 -0.136 -0.1791 179.8978 179.4524 -0.4707 -0.3701 179.9805 179.5554 -0.0939 -179.9564 -0.0189 0.1201 -179.9424 0.0361 179.7009 -179.1615 0.5033 0.4394 -179.2301 -179.9229 0.4076 0.0066 179.9797 -179.6287 0.3444 0.1001 179.7743 -179.7486 -0.0744 -0.0578 179.9503 -179.9942 0.0139 0.0575 -179.9759 -179.9152 0.0514 -0.0325 -179.9994 179.9594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 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4.626270 5.458231 6.102986 5.030722 7.172515 6.737970 2.520411 5.989483 8.335883 8.150476 5.617398 0.000000 8.096536 10.145410 8.676879 10.507389 8.205434 7.202761 9.203651 6.454484 4.946362 9.090545 7.237605 4.671425 3.477858 4.132118 2.187002 9.103849 8.218810 2.742521 3.936400 1.097102 3.451332 2.168724 10.328036 10.853648 11.229117 11.068530 9.072559 9.332263 6.747562 7.004752 9.941775 6.696908 5.634540 4.837154 9.955728 8.470029 2.514709 5.033097 0.000000 7.114139 9.033052 7.937445 9.033234 8.090395 7.773209 7.651970 7.221421 5.910391 8.958520 8.378572 4.670789 3.458069 6.190090 3.946161 9.474248 9.200653 5.378970 2.166028 3.438526 1.095821 2.190895 8.949714 10.026531 9.377867 9.831557 7.026274 7.857347 8.035129 7.262827 9.411472 8.404157 4.851371 7.269906 10.260363 9.807050 6.002949 2.503156 4.348620 0.000000 8.526137 10.557702 9.251912 10.737327 9.072010 8.388797 9.352057 7.725744 6.217110 9.933601 8.671974 5.384753 3.952272 5.900558 3.456243 10.157922 9.554113 4.675079 3.440118 2.166533 2.191786 1.095824 10.575281 11.436424 11.255758 11.441806 8.932800 9.506118 8.289389 8.039074 10.594702 8.388266 6.018844 6.828874 10.957791 9.941548 4.841980 4.349863 2.503221 2.513353 0.000000 0.4352337 0.1714830 0.1387275 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= 255 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12694 LenP2D= 40251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.54D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.877452507697 -864.998052901866 -0.120600394169 -865.160996134927 -0.162943233061 -864.885643254635 0.275352880291 -865.157790925282 -0.272147670647 -865.192780887505 -0.034989962223 -865.192787707319 -0.000006819814 -865.192811339098 -0.000023631779 -865.192810974403 0.000000364696 -865.192809389484 0.000001584918 -865.192811588136 -0.000002198652 -865.192811568134 0.000000020002 -865.192811620033 -0.000000051898 -865.192811624130 -0.000000004097 -865.192811624158 -0.000000000027 -865.192811624184 -0.000000000027 -865.192811624238 -0.000000000054 -865.192811624 17 8.615004151331e+02 -5.254308979489e+03 1.905132866147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.58295772e-01 8.08612645e-02 -4.79447087e-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 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 1 1 -0.013838118 0.004534837 0.006941467 0.004447725 0.000890527 -0.001324181 0.009906651 0.000579662 -0.007141291 0.006138529 0.007673662 -0.004671559 -0.001855241 0.003813401 0.003526098 0.001691655 -0.000216638 -0.005325671 -0.002070357 0.005655729 0.000939954 0.006415111 0.007408758 -0.013731430 0.002263361 -0.008413698 -0.015633661 0.005396758 0.003040733 0.002738362 -0.003310211 -0.002079833 -0.002449501 -0.006051345 0.010024091 0.012458532 0.011471369 0.009338862 0.007525021 0.011954746 0.000833353 -0.001437467 -0.011555425 -0.009895127 -0.007819278 0.005706802 -0.004267874 0.007860231 -0.001540009 -0.010876027 0.002431308 -0.016493794 0.000431680 0.004661044 0.015950775 -0.000845342 -0.004406881 0.005357784 -0.009656337 -0.011342193 -0.014912228 0.002979491 0.006342568 -0.007852344 0.009099491 0.011232115 0.001557100 -0.002556609 0.001263283 -0.000648073 -0.002971019 -0.001517364 0.001310461 0.000682285 0.000896407 -0.000372463 0.000309611 -0.001699153 -0.001827376 -0.001266253 -0.000626585 -0.000052015 -0.000875991 0.002002596 -0.003294198 -0.000900675 0.002804772 0.000364262 -0.003299252 0.004018554 0.002896208 0.002560270 0.002116899 -0.002902532 -0.002262789 -0.002520980 0.002318469 0.001101129 -0.000100630 0.001984209 -0.003318763 -0.004621578 0.002749276 -0.002026356 0.003874444 -0.000323668 -0.004546476 0.001099157 -0.003765567 -0.003145323 -0.002563451 0.002811463 0.002695428 0.002217210 -0.004009372 -0.003233706 -0.002514428 -0.000722828 0.003388874 0.003739902 -0.005295552 -0.000387786 0.000757361 0.016493794 0.005900240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -865.204544520979 -865.204595140324 -0.000050619345 -865.204595159014 -0.000000018691 -865.204641819708 -0.000046660693 -865.204640627795 0.000001191912 -865.204642392111 -0.000001764316 -865.204642442442 -0.000000050331 -865.204642479702 -0.000000037260 -865.204642480421 -0.000000000719 -865.204642480563 -0.000000000143 -865.204642480523 0.000000000040 -865.204642480591 -0.000000000067 -865.204642481 12 8.606076291001e+02 -5.209463229875e+03 1.883298940218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -13.992430 -9.947893 -9.921457 -9.920901 -9.920087 -9.909481 -9.909076 -9.909031 -9.907248 -9.904832 -9.904189 -9.903994 -9.903887 -9.902829 -9.897649 -9.897376 -9.896805 -9.896309 -9.895748 -9.895286 -9.889414 -9.884642 -0.859751 -0.785150 -0.779590 -0.740333 -0.706113 -0.698054 -0.693289 -0.686768 -0.663363 -0.645242 -0.640048 -0.607185 -0.559040 -0.554428 -0.546140 -0.531888 -0.526358 -0.517799 -0.483280 -0.450704 -0.446136 -0.443195 -0.436954 -0.427665 -0.423464 -0.408813 -0.395408 -0.387157 -0.384517 -0.371266 -0.368665 -0.365605 -0.359588 -0.357590 -0.349298 -0.336071 -0.334934 -0.331024 -0.328138 -0.316959 -0.312226 -0.308995 -0.304650 -0.295356 -0.285430 -0.277400 -0.273962 -0.260638 -0.243243 -0.223219 -0.213801 -0.207718 -0.204626 -0.181015 -0.073428 -0.059154 -0.041116 -0.027383 -0.000956 0.003528 0.057991 0.076750 0.079241 0.092016 0.100140 0.107327 0.111536 0.116753 0.118130 0.125338 0.127927 0.132385 0.134355 0.138949 0.140675 0.146270 0.149751 0.156295 0.159713 0.167804 0.172834 0.173118 0.188147 0.191079 0.198903 0.207336 0.214789 0.217031 0.218676 0.227457 0.231390 0.237330 0.241211 0.245646 0.248081 0.261978 0.262859 0.270386 0.272662 0.279740 0.284216 0.287503 0.289401 0.300129 0.306284 0.311995 0.318185 0.321411 0.328562 0.337514 0.340487 0.347175 0.350705 0.352719 0.358480 0.362591 0.366001 0.370467 0.372983 0.379669 0.381914 0.383829 0.386947 0.388813 0.391339 0.397967 0.402103 0.408094 0.410164 0.414834 0.418407 0.424933 0.427174 0.431035 0.438311 0.442732 0.447406 0.450660 0.467071 0.473607 0.483774 0.489671 0.491713 0.497906 0.506779 0.519055 0.532033 0.539746 0.554086 0.560106 0.571759 0.585846 0.590558 0.601055 0.615836 0.623988 0.628460 0.644335 0.651312 0.657950 0.671603 0.681216 0.693371 0.724000 0.726759 0.746161 0.758437 0.778773 0.787430 0.803575 0.814622 0.820784 0.854206 0.891798 0.902972 0.929045 0.931973 0.936516 0.944408 0.957888 0.965132 0.975386 0.975761 0.983501 1.002973 1.005170 1.019932 1.041734 1.055869 1.059982 1.076929 1.098250 1.111695 1.143629 1.156148 1.173023 1.179686 1.182927 1.195113 1.204549 1.210713 1.227210 1.238267 1.261909 1.298131 1.300345 1.348521 1.365484 1.404971 1.446568 1.454063 1.483115 1.505138 1.543551 22.279574 22.355563 22.490371 22.533066 22.545121 22.577145 22.580134 22.586478 22.601990 22.616827 22.651352 22.660068 22.684651 22.695573 22.704420 22.708664 22.717150 22.765854 22.775986 22.788842 22.820298 31.568277 22.046268 15.953627 15.957518 15.954186 15.955257 15.954098 15.955447 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0.00184 0.04347 0.04410 -0.00810 -0.06669 -0.06446 0.02287 -0.01872 0.00043 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15987 0.83016 0.88636 0.81053 1.11138 0.90593 0.85920 0.29639 -0.01417 0.26596 1.17428 0.81415 0.72420 0.65565 0.89174 0.86556 0.91541 0.18140 0.12249 0.19661 1.17452 0.81369 0.77143 0.43549 0.86479 0.91267 0.74614 0.08628 -0.07055 0.21135 1.17430 0.81422 0.72427 0.63071 0.86870 0.87351 0.91604 0.11134 0.13921 0.21958 1.17435 0.81382 0.74901 0.49680 0.86844 0.89102 0.84451 -0.02518 -0.04995 0.03138 1.17445 0.81382 0.75720 0.42885 0.83099 0.90958 0.81574 -0.01520 -0.10671 0.00341 1.17437 0.81416 0.73799 0.64194 0.85573 0.82483 0.94617 0.12349 0.10572 0.25240 1.17418 0.81409 0.71369 0.79028 0.86053 0.96308 0.88093 0.09842 0.28126 0.17041 1.17442 0.81393 0.75558 0.40308 0.87925 0.87537 0.81599 -0.12154 -0.14352 0.03614 1.17438 0.81397 0.75192 0.56481 0.86036 0.92289 0.82773 0.19706 0.04705 0.19226 1.17438 0.81399 0.75253 0.55503 0.86343 0.91613 0.83608 0.18840 0.07625 0.19052 1.17435 0.81383 0.74818 0.61180 0.91258 0.89675 0.81274 0.13348 0.26318 0.22042 1.17436 0.81380 0.75495 0.44505 0.91046 0.87298 0.82126 -0.17221 -0.11026 0.10498 1.17439 0.81401 0.74978 0.56713 0.90978 0.87456 0.82693 0.09862 0.19797 0.24106 1.17436 0.81384 0.75533 0.45254 0.90596 0.87583 0.82470 -0.15752 -0.11546 0.09269 1.17439 0.81411 0.75166 0.54853 0.86140 0.91327 0.83785 0.14284 0.03409 0.19420 1.17442 0.81411 0.75651 0.52934 0.84674 0.93408 0.82139 0.08500 0.14914 0.13104 1.17437 0.81399 0.75077 0.55545 0.92057 0.87719 0.81650 0.18414 0.15529 0.18585 1.17438 0.81401 0.75297 0.54930 0.91959 0.87892 0.81273 0.14831 0.18413 0.19471 1.17438 0.81402 0.75287 0.54424 0.90438 0.88868 0.81840 0.11593 0.19695 0.20202 1.17441 0.81415 0.75367 0.52928 0.90401 0.87977 0.82090 0.00853 0.14416 0.21768 1.17441 0.81416 0.75352 0.53149 0.91821 0.86945 0.81750 0.14960 0.04295 0.17497 0.50986 0.26272 0.51192 0.23808 0.51384 0.25993 0.51469 0.25431 0.51171 0.26264 0.51454 0.25160 0.51314 0.27180 0.50619 0.22663 0.51946 0.24336 0.51666 0.25205 0.50966 0.19695 0.51704 0.26035 0.51608 0.25542 0.51592 0.25570 0.51625 0.25289 0.51638 0.24448 0.51625 0.24937 0.51654 0.25964 0.51646 0.25958 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 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 H H -0.111625 -0.541490 0.054179 -0.471878 0.205814 0.387879 -0.476815 -0.746876 0.511281 -0.352455 -0.366745 -0.587308 0.384636 -0.454253 0.377714 -0.272344 -0.241767 -0.434121 -0.429059 -0.411885 -0.246550 -0.246256 0.227423 0.249997 0.226230 0.231000 0.225653 0.233858 0.215061 0.267184 0.237179 0.231290 0.293391 0.222608 0.228499 0.228379 0.230858 0.239149 0.234380 0.223823 0.223960 0.00000 1.13544716e+00 1.51088732e-01 1.83412539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8860 0.3840 0.4662 2.9485 -113.9496 -114.0312 -128.6442 7.3349 1.2957 4.6377 4.9254 4.8438 -9.7692 7.3349 1.2957 4.6377 -5.5913 -10.7748 30.5895 14.8513 4.4506 49.0825 10.2586 -0.0927 16.5079 -29.1726 -6981.8599 -2477.9736 -844.1854 66.2582 107.6740 -51.3334 -44.0211 162.9186 -35.8537 -1598.0220 -1363.1175 -545.7025 13.0738 75.2426 -40.1122 0 -865.2046425 2.861E-9 1.688E-5 3.661885,3.6012649,-7.2631499,5.4533251,0.9632985,3.4480162 C01 [X(C21H19N1)] 1.1354472 0.1510887 0.1834125 @ 0.000060974 0.000030524 0.000047620 0.000021428 0.000019866 0.000017003 -0.000036006 -0.000012694 -0.000045295 0.000049097 -0.000003680 0.000026200 -0.000007260 0.000018895 -0.000009223 0.000010405 -0.000030800 0.000019069 -0.000074076 -0.000065357 -0.000020683 -0.000033536 0.000032225 -0.000018597 0.000012453 -0.000009019 -0.000008416 0.000005984 0.000016512 -0.000007998 -0.000006016 0.000013844 -0.000008843 -0.000021865 0.000010117 0.000013749 0.000020381 0.000008543 -0.000001200 0.000008818 0.000012738 -0.000000038 -0.000013543 -0.000016496 -0.000006145 -0.000004625 -0.000015156 -0.000014374 0.000002622 0.000004158 0.000006361 -0.000008127 0.000008813 0.000002938 -0.000002238 -0.000004603 0.000003509 0.000000836 0.000005931 0.000002208 0.000000879 -0.000002460 0.000003300 0.000002044 -0.000001062 0.000000660 0.000007411 0.000008977 -0.000003660 -0.000010295 -0.000008098 -0.000002106 -0.000012274 -0.000005672 0.000010039 -0.000010028 -0.000012806 0.000003692 0.000011230 -0.000003670 0.000003271 0.000008492 0.000012781 -0.000002407 0.000009602 0.000000836 -0.000000954 -0.000003107 -0.000002466 0.000003208 0.000002584 -0.000009100 -0.000001362 0.000002135 0.000003591 -0.000004979 0.000005036 -0.000008431 -0.000003243 -0.000006123 0.000001743 0.000001555 -0.000003880 -0.000002714 -0.000006073 0.000001669 0.000000606 -0.000009333 0.000004936 0.000003922 -0.000003147 -0.000003529 -0.000002793 0.000004831 0.000001777 0.000006102 0.000002759 0.000002487 -0.000003407 0.000003633 0.000003245 -0.000000240 0.000002469 266.23139999999984 AuxInfo=1/0/N:22,21,17,16,4,20,19,11,10,2,14,18,7,12,8,9,15,13,6,5,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:41N2CC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s5;s1s4;s6;s8;s5;s6;s9;s12;s9;s13;s10;s11s16;s14s15;s13;s15;s19;s20s21;s2;s2;s4;s4;s7;s7;s8;s8;s10;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264407 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:22,21,17,16,4,20,19,11,10,2,14,18,7,12,8,9,15,13,6,5,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:41N2CC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s5;s1s4;s6;s8;s5;s6;s9;s12;s9;s13;s10;s11s16;s14s15;s13;s15;s19;s20s21;s2;s2;s4;s4;s7;s7;s8;s8;s10;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12372.inp" -scrdir="/scratch/" chk=000264407-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 000264407 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000160 0.000037 0.016243 0.006491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.761818e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.3519808568 258 604 258 76 76 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 41 41 41 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 0 266.23139999999984 AuxInfo=1/0/N:22,21,17,16,4,20,19,11,10,2,14,18,7,12,8,9,15,13,6,5,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:41N2CC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s5;s1s4;s6;s8;s5;s6;s9;s12;s9;s13;s10;s11s16;s14s15;s13;s15;s19;s20s21;s2;s2;s4;s4;s7;s7;s8;s8;s10;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400771 0.000000 1.318369 1.543205 0.000000 2.452087 1.552669 2.413533 0.000000 2.484268 2.646395 1.487652 3.838565 0.000000 3.085406 3.964587 2.588716 4.945443 1.435634 0.000000 1.495485 2.438212 2.298469 1.560393 3.743110 4.538452 0.000000 3.012066 4.641208 3.148135 5.202764 2.626892 1.533209 4.431075 0.000000 3.687450 5.634437 4.092939 6.106650 3.626057 2.555477 5.059006 1.531443 0.000000 3.694064 2.972352 2.482548 4.456632 1.427940 2.462670 4.730762 3.906199 4.816132 0.000000 4.481940 5.074215 3.852595 6.223269 2.450587 1.419276 5.926012 2.522011 3.199050 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4.215711 5.118899 3.054672 5.106100 3.428246 2.168092 4.174300 6.402732 6.378181 7.420935 7.411041 6.446717 6.125890 8.068012 7.372138 7.200659 7.109124 2.532074 3.725091 4.983401 0.000000 2.528244 4.689975 3.334277 4.881290 3.551031 3.303900 3.603887 2.734212 2.153419 4.754434 4.380114 1.096555 2.197007 3.434251 3.485049 5.551895 5.392805 3.932539 2.753803 4.680700 4.144257 4.940818 4.981604 5.538006 5.604997 5.511473 3.577554 3.935398 3.756070 2.553256 5.317616 4.706738 0.000000 5.647832 7.345415 5.833653 7.948549 5.018426 3.617462 7.046058 2.764684 2.189767 5.978864 3.486013 3.431452 3.937139 1.097492 3.453047 5.896718 4.777128 2.163004 5.372619 4.671894 6.191601 5.898746 7.875232 7.655795 8.948938 8.171850 7.497447 7.162912 2.399781 3.666983 7.020683 2.677064 4.330819 0.000000 5.847373 4.960231 4.656802 6.501696 3.467746 3.958802 6.888835 5.488679 6.243461 2.174316 3.435135 6.700925 7.698488 6.897541 8.236522 1.095359 2.184593 7.849524 8.465206 9.400463 9.572280 10.003552 4.760027 4.696258 7.089332 6.954714 7.289171 7.780142 5.878316 5.994777 2.484347 4.339680 6.537539 6.888676 0.000000 6.326335 6.316944 5.434796 7.703645 3.950721 3.464508 7.680240 4.698510 5.220578 3.430762 2.176659 6.043624 6.894797 5.375244 7.007475 2.183458 1.095734 6.286529 7.956428 8.142227 8.938722 9.023375 6.408575 6.169040 8.514567 8.061428 8.153748 8.376525 4.763702 5.572954 4.329500 2.496196 6.296594 5.109411 2.525833 0.000000 7.106164 9.040872 7.502537 9.548217 6.805249 5.549789 8.409957 4.741763 3.462936 7.714017 5.404366 3.933071 3.470508 2.167901 2.185795 7.599712 6.512075 1.096979 4.664185 2.742290 4.924663 4.132410 9.398161 9.550499 10.434546 9.941457 8.577566 8.522304 4.725719 5.494362 8.700369 4.649686 5.029430 2.496357 8.512502 6.711798 0.000000 4.620884 6.567721 5.482797 6.554587 5.797370 5.654664 5.180945 5.156513 4.127816 6.764625 6.510036 2.731916 2.185482 4.909774 3.472738 7.484004 7.367786 4.659548 1.096701 3.936001 2.168911 3.452353 6.566815 7.564731 6.965767 7.344716 4.626270 5.458231 6.102986 5.030722 7.172515 6.737970 2.520412 5.989483 8.335883 8.150476 5.617397 0.000000 8.096535 10.145409 8.676879 10.507389 8.205433 7.202760 9.203650 6.454484 4.946361 9.090544 7.237605 4.671425 3.477857 4.132118 2.187001 9.103849 8.218809 2.742520 3.936400 1.097101 3.451332 2.168723 10.328036 10.853647 11.229117 11.068530 9.072559 9.332262 6.747562 7.004751 9.941774 6.696908 5.634540 4.837154 9.955728 8.470029 2.514708 5.033096 0.000000 7.114140 9.033053 7.937445 9.033235 8.090395 7.773210 7.651971 7.221423 5.910392 8.958521 8.378573 4.670790 3.458070 6.190091 3.946162 9.474249 9.200654 5.378971 2.166029 3.438527 1.095821 2.190895 8.949714 10.026531 9.377867 9.831557 7.026274 7.857347 8.035129 7.262827 9.411473 8.404157 4.851373 7.269906 10.260364 9.807051 6.002949 2.503156 4.348620 0.000000 8.526138 10.557702 9.251913 10.737328 9.072010 8.388797 9.352057 7.725745 6.217110 9.933601 8.671975 5.384753 3.952272 5.900559 3.456244 10.157923 9.554113 4.675079 3.440119 2.166533 2.191786 1.095824 10.575281 11.436424 11.255758 11.441806 8.932800 9.506119 8.289389 8.039074 10.594702 8.388266 6.018845 6.828874 10.957791 9.941549 4.841980 4.349863 2.503221 2.513353 0.000000 C21H19N 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 0 266.23139999999984 AuxInfo=1/0/N:22,21,17,16,4,20,19,11,10,2,14,18,7,12,8,9,15,13,6,5,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:41N2CC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s5;s1s4;s6;s8;s5;s6;s9;s12;s9;s13;s10;s11s16;s14s15;s13;s15;s19;s20s21;s2;s2;s4;s4;s7;s7;s8;s8;s10;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4352337 0.1714829 0.1387275 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= 14535 NPrTT= 74439 LenC2= 12694 LenP2D= 40251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.54D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.911097150148 -865.021980976856 -0.110883826708 -865.172021564688 -0.150040587832 -864.885951817991 0.286069746697 -865.168482539955 -0.282530721964 -865.204699038156 -0.036216498201 -865.204706813241 -0.000007775085 -865.204733035293 -0.000026222052 -865.204735677477 -0.000002642185 -865.204604653946 0.000131023532 -865.204604859463 -0.000000205517 -865.204605007223 -0.000000147761 -865.204605205121 -0.000000197897 -865.204605223187 -0.000000018067 -865.204605224262 -0.000000001075 -865.204605224389 -0.000000000126 -865.204605224415 -0.000000000027 -865.204605224393 0.000000000022 -865.204605224 18 8.606078818336e+02 -5.209463876228e+03 1.883299408313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863153. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 6.25D+02 1.28D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.71D+02 2.13D+00. 123 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 5.26D-01 6.20D-02. 123 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.75D-04 8.95D-04. 81 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 4.28D-08 2.54D-05. 4 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 4.40D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.20D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 580 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.485 7.958 260.441 2.417 13.847 160.103 510.205 19.686 535.905 3.740 52.227 319.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4233.400S 2018-02-27T01:29:46.000+01:00 -13.99242 -9.94789 -9.92146 -9.92089 -9.92008 -9.90947 -9.90907 -9.90903 -9.90724 -9.90482 -9.90419 -9.90400 -9.90388 -9.90282 -9.89764 -9.89737 -9.89680 -9.89630 -9.89574 -9.89528 -9.88941 -9.88464 -0.85975 -0.78515 -0.77959 -0.74033 -0.70611 -0.69805 -0.69329 -0.68676 -0.66336 -0.64524 -0.64005 -0.60718 -0.55904 -0.55442 -0.54614 -0.53189 -0.52636 -0.51780 -0.48328 -0.45070 -0.44613 -0.44319 -0.43695 -0.42766 -0.42346 -0.40881 -0.39540 -0.38715 -0.38451 -0.37126 -0.36867 -0.36560 -0.35958 -0.35759 -0.34929 -0.33607 -0.33492 -0.33102 -0.32814 -0.31696 -0.31223 -0.30899 -0.30465 -0.29535 -0.28543 -0.27740 -0.27396 -0.26064 -0.24324 -0.22321 -0.21380 -0.20772 -0.20462 -0.18101 -0.07342 -0.05915 -0.04111 -0.02738 -0.00095 0.00353 0.05799 0.07677 0.07925 0.09202 0.10013 0.10733 0.11154 0.11676 0.11814 0.12534 0.12794 0.13239 0.13436 0.13895 0.14068 0.14627 0.14975 0.15631 0.15971 0.16780 0.17284 0.17312 0.18813 0.19108 0.19891 0.20735 0.21480 0.21705 0.21869 0.22746 0.23138 0.23735 0.24121 0.24566 0.24809 0.26199 0.26286 0.27041 0.27267 0.27977 0.28426 0.28753 0.28942 0.30015 0.30629 0.31201 0.31820 0.32142 0.32857 0.33753 0.34050 0.34717 0.35071 0.35272 0.35849 0.36260 0.36600 0.37048 0.37298 0.37969 0.38194 0.38385 0.38697 0.38881 0.39135 0.39799 0.40212 0.40812 0.41020 0.41486 0.41842 0.42494 0.42719 0.43104 0.43830 0.44274 0.44740 0.45067 0.46706 0.47362 0.48377 0.48964 0.49171 0.49790 0.50677 0.51905 0.53201 0.53975 0.55409 0.56011 0.57176 0.58583 0.59055 0.60105 0.61582 0.62398 0.62846 0.64433 0.65131 0.65796 0.67165 0.68120 0.69337 0.72402 0.72676 0.74617 0.75843 0.77879 0.78741 0.80359 0.81462 0.82079 0.85421 0.89180 0.90299 0.92905 0.93198 0.93652 0.94441 0.95790 0.96515 0.97543 0.97576 0.98350 1.00299 1.00521 1.01993 1.04173 1.05588 1.05997 1.07693 1.09823 1.11171 1.14365 1.15614 1.17304 1.17972 1.18294 1.19512 1.20457 1.21074 1.22723 1.23831 1.26193 1.29814 1.30036 1.34850 1.36547 1.40497 1.44657 1.45405 1.48311 1.50515 1.54355 22.27958 22.35557 22.49038 22.53307 22.54512 22.57715 22.58014 22.58648 22.60199 22.61683 22.65136 22.66006 22.68466 22.69558 22.70443 22.70867 22.71716 22.76586 22.77599 22.78885 22.82030 31.56828 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 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 H H -0.111588 -0.541458 0.054141 -0.472025 0.205951 0.387831 -0.476689 -0.746952 0.511374 -0.352472 -0.366740 -0.587483 0.384711 -0.454248 0.377784 -0.272374 -0.241732 -0.434142 -0.429088 -0.411907 -0.246557 -0.246298 0.227400 0.249984 0.226240 0.231012 0.225635 0.233842 0.215079 0.267180 0.237182 0.231281 0.293453 0.222623 0.228497 0.228348 0.230863 0.239154 0.234380 0.223826 0.223979 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 N C C C C C C C C C C C C C C C C C C C C C -0.111588 -0.064073 0.054141 -0.014773 0.205951 0.387831 -0.017213 -0.264693 0.511374 -0.115290 -0.135459 -0.294030 0.384711 -0.231625 0.377784 -0.043876 -0.013384 -0.203279 -0.189933 -0.177528 -0.022731 -0.022320 0.00000 1.13053494e+00 -1.17603655e-01 -2.31640465e-01 2.91485310e+02 7.95843682e+00 2.60441198e+02 2.41742111e+00 1.38465089e+01 1.60102681e+02 -6.7419 -4.9095 -0.0008 -0.0002 0.0002 5.8632 21.1096 30.1708 38.0227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0718 30.1101 38.0092 53.6020 83.3200 115.8280 136.8862 142.1028 179.8541 184.4298 216.4870 277.8637 281.0213 321.0706 358.2670 394.8549 406.9153 409.8548 439.6963 472.0900 481.5437 503.4766 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