Gaussian 09 GINC-KIMIK2019 CBGUSER 000232967 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.21339999999987 0 1 AuxInfo=1/0/N:21,19,20,15,17,18,14,12,11,5,10,4,13,16,8,6,7,2,9,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:39OC3C3CCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s2;s3;s1s7;s7;s8s10;s6;s9;s8;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s9;s10;s13;s13;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9650.inp" -scrdir="/scratch/" chk=000232967.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 000232967 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 9 34 3 4 7 6 8 5 22 23 6 24 25 12 9 10 11 14 13 26 11 27 30 15 31 16 28 29 15 32 33 17 18 19 35 20 36 21 37 21 38 39 1.4458 0.9742 1.4318 1.5085 1.3729 1.4325 1.3999 1.564 1.1036 1.1068 1.5082 1.1039 1.1038 1.3688 1.5069 1.4376 1.4325 1.4324 1.5447 1.1141 1.3755 1.0941 1.087 1.4332 1.0847 1.5008 1.1109 1.1083 1.3774 1.0869 1.0903 1.4037 1.4038 1.3971 1.0897 1.3974 1.0875 1.3987 1.0892 1.3983 1.0888 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 6 2 2 2 5 5 22 4 4 4 6 6 24 3 3 5 2 2 9 3 3 11 1 1 1 7 7 13 7 7 11 8 8 10 6 6 15 9 9 9 16 16 28 8 8 15 12 12 14 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 34 4 7 7 6 8 8 5 22 23 22 23 23 6 24 25 24 25 25 5 12 12 9 10 10 11 14 14 7 13 26 13 26 26 11 27 27 10 30 30 15 31 31 16 28 29 28 29 29 15 32 32 14 33 33 17 18 18 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 110.5717 108.1118 118.5787 133.3093 112.3526 124.0248 123.6224 105.7298 111.2867 111.1529 110.9936 110.9241 106.8266 105.6382 110.9426 111.046 111.2669 111.2426 106.7811 108.1675 118.9788 132.8537 122.1077 118.3813 119.5107 116.1369 116.2305 127.6323 105.375 108.2174 107.9712 112.4874 111.5102 110.9706 122.7044 116.7714 120.5171 120.1688 118.9308 120.8998 118.3296 122.4084 119.262 111.5657 109.2212 109.584 111.1167 110.6858 104.4197 120.1195 118.857 121.0234 122.7189 117.4301 119.8509 120.2426 120.1874 119.5685 120.0909 119.9488 119.9579 120.079 120.1312 119.7892 120.2382 119.7766 119.9852 120.2416 119.8247 119.9334 119.7817 120.1014 120.1166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 4 4 7 7 3 3 3 7 7 7 3 3 4 4 2 2 8 8 2 2 6 6 2 2 2 22 22 22 23 23 23 4 4 24 24 25 25 3 3 5 5 2 2 2 10 10 10 2 2 9 9 3 3 14 14 3 3 11 11 1 1 1 7 7 7 26 26 26 7 7 27 27 6 6 31 31 9 9 28 28 29 29 8 8 32 32 13 13 18 18 13 13 17 17 16 16 35 35 16 16 36 36 17 17 37 37 18 18 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 3 3 3 3 4 4 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 13 26 6 8 6 8 5 22 23 5 22 23 9 10 9 10 5 12 5 12 11 14 11 14 6 24 25 6 24 25 6 24 25 3 12 3 12 3 12 15 31 15 31 1 13 26 1 13 26 11 27 11 27 10 30 10 30 15 32 15 32 16 28 29 16 28 29 16 28 29 8 30 8 30 14 33 14 33 17 18 17 18 17 18 12 33 12 33 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 -170.9648 68.4973 -51.6916 0.1044 -179.7127 -179.7305 0.4524 -0.1148 120.4951 -120.5664 179.686 -59.7041 59.2344 178.9644 -0.8334 -0.82 179.3823 -0.0473 179.9986 179.7706 -0.1835 0.1462 179.9983 -179.6506 0.2015 0.0858 -120.6067 120.8061 -120.7149 118.5926 0.0054 120.6866 -0.0058 -118.5931 -0.027 179.9182 120.4536 -59.6012 -120.619 59.3262 0.0564 179.9803 -179.8842 0.0398 146.9925 -95.3143 30.0999 -33.212 84.4812 -150.1045 0.6759 -178.3497 -179.1272 1.8472 -0.3296 179.3824 179.8379 -0.4501 -0.1007 179.9956 179.7317 -0.172 -165.9037 70.8625 -42.9632 78.0985 -45.1353 -158.961 -47.6092 -170.843 75.3313 -0.069 -179.7752 178.9212 -0.785 0.0374 179.9806 -179.8891 0.0542 -96.1187 83.4327 26.0302 -154.4185 141.572 -38.8767 -0.0143 -179.9562 179.8873 -0.0546 179.6867 0.2623 0.1326 -179.2918 -179.6603 0.632 -0.106 -179.8136 -0.1031 179.8893 179.3212 -0.6864 0.0497 -179.7963 179.7583 -0.0877 0.046 179.8484 -179.9464 -0.144 -0.0193 -179.8217 179.8266 0.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 12002 LenP2D= 39170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.78D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00405 0.00564 0.00760 0.01027 0.01318 0.01402 0.01520 0.01585 0.01693 0.01771 0.01827 0.01902 0.01951 0.01985 0.02038 0.02044 0.02084 0.02094 0.02107 0.02108 0.02115 0.02117 0.02118 0.02133 0.02159 0.02233 0.02422 0.03788 0.03956 0.04275 0.05333 0.05626 0.05701 0.05950 0.06083 0.08114 0.08270 0.08314 0.08378 0.09389 0.10643 0.13325 0.14905 0.15987 0.15996 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16657 0.18480 0.19758 0.21979 0.22006 0.22119 0.22501 0.22714 0.23022 0.23518 0.23692 0.24329 0.24823 0.24917 0.25212 0.25963 0.26484 0.29230 0.30333 0.31161 0.32098 0.32205 0.32506 0.32794 0.33157 0.33254 0.33262 0.33275 0.33369 0.34370 0.34733 0.34798 0.34858 0.34916 0.34964 0.35077 0.35093 0.35167 0.35207 0.35421 0.37934 0.38185 0.39062 0.39099 0.40288 0.41484 0.41674 0.41829 0.43222 0.45252 0.45702 0.45909 0.47294 0.47745 0.48401 0.49217 0.50026 0.52611 RFO step: Lambda=-3.25287909D-07. 1 2 3 0.00160427 0.00000183 0.00000000 0.00000116 0.00000044 0.00000044 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 A68 A69 A70 A71 A72 A73 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 2.79498 1.87314 2.69496 2.89066 2.64331 2.69333 2.69980 2.98221 2.09192 2.08866 2.88734 2.09004 2.09032 2.63935 2.87046 2.72525 2.71467 2.71240 2.96214 2.09968 2.64609 2.06948 2.07205 2.71811 2.07099 2.87163 2.08923 2.09748 2.65262 2.07192 2.07220 2.68117 2.68224 2.67007 2.07177 2.67128 2.07444 2.67359 2.07081 2.67299 2.07118 2.07075 1.89917 1.89653 2.07744 2.30922 1.96343 2.16258 2.15716 1.83327 1.94511 1.94333 1.94163 1.93842 1.86378 1.83275 1.93777 1.94389 1.94490 1.94358 1.86273 1.89872 2.07394 2.31051 2.13880 2.06058 2.08330 2.02637 2.03399 2.22280 1.86414 1.90682 1.91674 1.97224 1.91558 1.88812 2.14240 2.04963 2.09060 2.09700 2.09178 2.09436 2.07288 2.12262 2.08769 1.98009 1.87683 1.87682 1.94031 1.91037 1.87548 2.09432 2.09236 2.09651 2.13408 2.06955 2.07956 2.11065 2.10418 2.06795 2.10811 2.08397 2.09107 2.11084 2.08417 2.08815 2.09841 2.08981 2.09497 2.09505 2.09332 2.09480 2.08598 2.09872 2.09846 3.07512 0.93643 -1.13185 -0.00819 3.13954 3.13478 -0.00067 0.01178 2.11626 -2.08786 -3.13144 -1.02696 1.05210 3.10544 -0.00174 -0.03439 -3.14156 0.00075 -3.13683 3.13623 -0.00135 0.00313 3.13700 -3.13166 0.00221 -0.01097 -2.11508 2.09487 -2.11774 2.06133 -0.01191 2.09192 -0.01219 -2.08543 0.00665 -3.13971 2.10604 -1.04031 -2.09939 1.03744 -0.00058 3.13972 -3.13703 0.00327 2.45130 -1.73469 0.37433 -0.72514 1.37205 -2.80212 0.00164 -3.10402 -3.10666 0.07086 -0.00317 3.12843 -3.13607 -0.00447 -0.00116 -3.14023 3.13171 -0.00737 -3.04942 1.08070 -0.93433 1.16118 -0.99189 -3.00691 -0.96337 -3.11644 1.15172 0.00092 -3.13066 3.10577 -0.02581 0.00159 3.14154 -3.13873 0.00123 -1.56171 1.54892 0.55615 -2.61640 2.62533 -0.54723 -0.00068 -3.14063 3.13839 -0.00156 3.10405 -0.02905 -0.00721 -3.14031 -3.10464 0.04481 0.00674 -3.12699 0.00234 -3.14111 3.13541 -0.00804 -0.00138 -3.13754 3.13233 -0.00382 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-0.00036 0.00004 0.00010 0.00006 0.00007 0.00014 0.00012 -0.00002 0.00009 0.00008 0.00004 0.00007 0.00002 0.00005 0.00004 0.00005 0.00008 0.00003 0.00010 0.00007 0.00003 0.00006 0.00005 0.00007 -0.00056 0.00003 -0.00024 0.00021 -0.00001 0.00005 -0.00004 -0.00003 -0.00003 -0.00005 0.00028 0.00000 -0.00016 -0.00004 0.00034 -0.00016 0.00042 -0.00046 -0.00010 0.00002 -0.00008 0.00006 -0.00002 0.00021 -0.00023 0.00019 0.00019 -0.00038 -0.00012 0.00011 0.00022 -0.00061 -0.00016 0.00057 -0.00005 -0.00033 0.00037 -0.00017 -0.00004 0.00021 0.00013 0.00018 -0.00031 0.00065 -0.00013 0.00005 -0.00025 -0.00051 0.00019 -0.00011 -0.00018 0.00029 -0.00008 -0.00025 0.00033 -0.00023 0.00027 -0.00003 0.00007 -0.00020 0.00012 0.00001 0.00003 -0.00004 -0.00009 0.00009 0.00000 -0.00002 -0.00001 0.00003 0.00005 -0.00004 -0.00001 -0.00267 -0.00192 -0.00281 -0.00059 -0.00028 -0.00071 -0.00040 0.00160 0.00191 0.00165 0.00174 0.00204 0.00179 -0.00090 0.00012 -0.00105 -0.00003 -0.00074 -0.00014 -0.00105 -0.00045 0.00042 0.00012 0.00076 0.00046 -0.00196 -0.00262 -0.00262 -0.00206 -0.00272 -0.00272 -0.00204 -0.00270 -0.00270 0.00169 0.00098 0.00231 0.00159 0.00215 0.00144 0.00009 0.00007 0.00086 0.00084 0.00106 0.00076 0.00096 0.00004 -0.00027 -0.00007 0.00011 0.00044 0.00109 0.00142 -0.00018 -0.00038 0.00016 -0.00005 -0.00013 -0.00001 -0.00047 -0.00035 0.00069 0.00067 0.00048 0.00115 0.00113 0.00094 0.00135 0.00133 0.00114 -0.00008 0.00013 -0.00043 -0.00022 0.00022 0.00015 0.00025 0.00017 -0.00309 -0.00263 -0.00298 -0.00252 -0.00322 -0.00276 -0.00020 -0.00012 -0.00032 -0.00024 0.00046 0.00055 0.00000 0.00010 -0.00044 -0.00042 0.00000 0.00003 -0.00001 0.00003 -0.00010 -0.00006 0.00000 0.00010 -0.00003 0.00008 0.00001 -0.00021 -0.00003 -0.00025 0.00000 0.00022 -0.00011 0.00011 2.79468 1.87328 2.69485 2.89069 2.64353 2.69326 2.69979 2.98220 2.09202 2.08872 2.88738 2.09003 2.09042 2.63942 2.87074 2.72519 2.71463 2.71245 2.96178 2.09973 2.64619 2.06953 2.07213 2.71825 2.07111 2.87161 2.08932 2.09756 2.65266 2.07199 2.07222 2.68123 2.68228 2.67012 2.07185 2.67130 2.07454 2.67365 2.07084 2.67306 2.07124 2.07082 1.89861 1.89656 2.07720 2.30942 1.96342 2.16263 2.15712 1.83324 1.94508 1.94328 1.94191 1.93842 1.86362 1.83271 1.93811 1.94373 1.94531 1.94312 1.86263 1.89875 2.07386 2.31057 2.13879 2.06079 2.08307 2.02656 2.03418 2.22242 1.86402 1.90694 1.91696 1.97162 1.91542 1.88868 2.14235 2.04930 2.09097 2.09683 2.09173 2.09457 2.07301 2.12280 2.08738 1.98073 1.87670 1.87687 1.94006 1.90985 1.87567 2.09421 2.09218 2.09680 2.13400 2.06930 2.07989 2.11042 2.10445 2.06792 2.10819 2.08377 2.09120 2.11085 2.08419 2.08811 2.09831 2.08990 2.09497 2.09503 2.09331 2.09483 2.08604 2.09868 2.09845 3.07245 0.93451 -1.13465 -0.00878 3.13926 3.13408 -0.00107 0.01338 2.11817 -2.08621 -3.12970 -1.02492 1.05389 3.10453 -0.00162 -0.03544 3.14159 0.00000 -3.13697 3.13518 -0.00180 0.00355 3.13712 -3.13089 0.00267 -0.01293 -2.11770 2.09225 -2.11980 2.05861 -0.01462 2.08988 -0.01489 -2.08813 0.00834 -3.13873 2.10835 -1.03872 -2.09724 1.03888 -0.00048 3.13978 -3.13616 0.00411 2.45236 -1.73393 0.37528 -0.72511 1.37178 -2.80218 0.00175 -3.10358 -3.10557 0.07228 -0.00335 3.12804 -3.13591 -0.00452 -0.00129 -3.14025 3.13124 -0.00772 -3.04873 1.08137 -0.93384 1.16233 -0.99076 -3.00597 -0.96203 -3.11511 1.15286 0.00085 -3.13053 3.10535 -0.02603 0.00181 -3.14150 -3.13848 0.00140 -1.56480 1.54629 0.55317 -2.61892 2.62211 -0.54998 -0.00088 -3.14075 3.13807 -0.00180 3.10451 -0.02850 -0.00721 -3.14022 -3.10508 0.04439 0.00674 -3.12697 0.00234 -3.14107 3.13531 -0.00810 -0.00139 -3.13744 3.13230 -0.00375 0.00316 3.13761 -3.13662 -0.00216 -0.00362 -3.13808 3.13242 -0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000024 0.007415 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.612323e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 9 34 3 4 7 6 8 5 22 23 6 24 25 12 9 10 11 14 13 26 11 27 30 15 31 16 28 29 15 32 33 17 18 19 35 20 36 21 37 21 38 39 1.479 0.9912 1.4261 1.5297 1.3988 1.4252 1.4287 1.5781 1.107 1.1053 1.5279 1.106 1.1062 1.3967 1.519 1.4421 1.4365 1.4353 1.5675 1.1111 1.4002 1.0951 1.0965 1.4384 1.0959 1.5196 1.1056 1.1099 1.4037 1.0964 1.0966 1.4188 1.4194 1.4129 1.0963 1.4136 1.0977 1.4148 1.0958 1.4145 1.096 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 9 3 3 4 2 2 6 2 2 2 5 5 22 4 4 4 6 6 24 3 3 5 2 2 9 3 3 11 1 1 1 7 7 13 7 7 11 8 8 10 6 6 15 9 9 9 16 16 28 8 8 15 12 12 14 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 34 4 7 7 6 8 8 5 22 23 22 23 23 6 24 25 24 25 25 5 12 12 9 10 10 11 14 14 7 13 26 13 26 26 11 27 27 10 30 30 15 31 31 16 28 29 28 29 29 15 32 32 14 33 33 17 18 18 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 108.8144 108.6629 119.0287 132.3084 112.496 123.9066 123.5964 105.0386 111.4468 111.3444 111.2473 111.0633 106.7869 105.009 111.026 111.3765 111.4343 111.3588 106.7265 108.7888 118.828 132.3827 122.5443 118.0623 119.3645 116.1022 116.5391 127.357 106.8072 109.2529 109.8211 113.0008 109.7544 108.1811 122.7506 117.4352 119.7824 120.1493 119.85 119.9982 118.767 121.6169 119.616 113.4507 107.5343 107.5337 111.1716 109.4561 107.4571 119.9957 119.8833 120.1209 122.2737 118.5764 119.1498 120.9315 120.5605 118.4849 120.7859 119.4027 119.8096 120.9424 119.4139 119.6422 120.2298 119.7371 120.0329 120.0375 119.9384 120.0234 119.518 120.2478 120.2331 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 34 34 34 4 4 7 7 3 3 3 7 7 7 3 3 4 4 2 2 8 8 2 2 6 6 2 2 2 22 22 22 23 23 23 4 4 24 24 25 25 3 3 5 5 2 2 2 10 10 10 2 2 9 9 3 3 14 14 3 3 11 11 1 1 1 7 7 7 26 26 26 7 7 27 27 6 6 31 31 9 9 28 28 29 29 8 8 32 32 13 13 18 18 13 13 17 17 16 16 35 35 16 16 36 36 17 17 37 37 18 18 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 3 3 3 3 4 4 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 13 26 6 8 6 8 5 22 23 5 22 23 9 10 9 10 5 12 5 12 11 14 11 14 6 24 25 6 24 25 6 24 25 3 12 3 12 3 12 15 31 15 31 1 13 26 1 13 26 11 27 11 27 10 30 10 30 15 32 15 32 16 28 29 16 28 29 16 28 29 8 30 8 30 14 33 14 33 17 18 17 18 17 18 12 33 12 33 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 176.1914 53.6534 -64.85 -0.4692 179.8823 179.6099 -0.0387 0.6751 121.2527 -119.6258 -179.4184 -58.8408 60.2807 177.9284 -0.0995 -1.9703 180.0018 0.0428 -179.7272 179.6927 -0.0774 0.1795 179.7369 -179.4307 0.1267 -0.6285 -121.1851 120.027 -121.3378 118.1056 -0.6823 119.8583 -0.6983 -119.4862 0.3807 -179.892 120.6673 -59.6055 -120.2865 59.4408 -0.033 179.8925 -179.7383 0.1872 140.4492 -99.3905 21.4473 -41.5475 78.6127 -160.5495 0.0939 -177.8474 -177.9986 4.06 -0.1815 179.2457 -179.6834 -0.2562 -0.0664 -179.9222 179.4336 -0.4222 -174.7189 61.9195 -53.533 66.5306 -56.831 -172.2835 -55.1972 -178.5588 65.9887 0.0529 -179.3735 177.9477 -1.4786 0.091 -180.0028 -179.8361 0.0702 -89.4795 88.7467 31.8649 -149.9089 150.4201 -31.3537 -0.0389 -179.9446 179.8166 -0.0892 177.8492 -1.6645 -0.413 -179.9268 -177.8829 2.5675 0.386 -179.1636 0.1341 -179.9723 179.6459 -0.4605 -0.0791 -179.7677 179.4694 -0.2191 0.1805 179.784 -179.7128 -0.1093 -0.2075 -179.8111 179.4808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 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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 1 O 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 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0.09483 1.17430 0.81356 0.75194 0.48638 0.89738 0.87842 0.86062 0.13258 0.12684 0.10589 1.17423 0.81410 0.71962 0.66761 0.91088 0.87134 0.90488 0.18097 0.14012 0.18255 1.17424 0.81415 0.72148 0.65789 0.86315 0.90840 0.91164 0.13184 0.19121 0.18986 1.17437 0.81374 0.76130 0.34992 0.90387 0.86512 0.82975 -0.05369 -0.02648 0.02710 1.17428 0.81379 0.74944 0.41527 0.87695 0.89388 0.85737 -0.09712 -0.06800 -0.00759 1.17431 0.81378 0.75774 0.40990 0.89866 0.87918 0.85222 -0.12270 -0.09797 -0.08744 1.17442 0.81392 0.74247 0.62574 0.91362 0.71205 0.93357 0.10788 0.01360 0.20271 1.17435 0.81395 0.75077 0.55091 0.90094 0.89238 0.83261 0.09294 0.21202 0.16408 1.17433 0.81398 0.74821 0.54910 0.90441 0.87209 0.85882 0.18217 0.13684 0.22473 1.17431 0.81406 0.74622 0.56066 0.90242 0.89077 0.85219 0.09563 0.23360 0.18714 1.17425 0.81404 0.72282 0.71341 0.89124 0.88542 0.91035 0.18310 0.15146 0.20802 1.17434 0.81401 0.75096 0.53199 0.88993 0.88197 0.86191 0.12730 0.18613 0.23531 1.17439 0.81412 0.75569 0.50412 0.90324 0.87403 0.83857 0.17568 0.07064 0.10969 1.17437 0.81396 0.75738 0.36590 0.82885 0.91333 0.85787 0.02809 -0.18224 -0.07609 1.17436 0.81400 0.75387 0.53416 0.83691 0.92338 0.86952 0.21838 0.04035 0.23715 1.17435 0.81402 0.75092 0.54514 0.83483 0.93416 0.86407 0.18944 0.14293 0.17887 1.17439 0.81411 0.75574 0.51286 0.82566 0.93710 0.85920 0.15254 0.08793 0.12166 1.17439 0.81412 0.75587 0.51073 0.83213 0.92249 0.86686 0.20682 -0.02899 0.17651 1.17438 0.81415 0.75476 0.52237 0.82616 0.94113 0.85550 0.14323 0.13041 0.08748 0.51342 0.25488 0.50985 0.22692 0.51206 0.25379 0.51252 0.25474 0.51790 0.25430 0.51277 0.21998 0.50999 0.24984 0.51248 0.27004 0.51989 0.24131 0.52136 0.23239 0.52013 0.23821 0.51969 0.26055 0.49703 0.16279 0.51782 0.22643 0.52096 0.24218 0.51914 0.24821 0.51964 0.25196 0.51948 0.24665 2.2150 1.0348 1.2704 2.7552 -115.4881 -117.3179 -117.3684 -8.0423 8.3154 1.9712 1.2367 -0.5931 -0.6436 -8.0423 8.3154 1.9712 -19.1401 34.3969 -7.5671 28.6373 -4.8147 8.6711 -1.5607 -4.9169 1.8407 -15.3196 -5034.0479 -2067.9563 -832.4980 -215.9382 -23.8079 -131.4786 -196.2371 -238.1015 -177.4594 -1064.7020 -944.7172 -470.0758 -17.1447 -37.2870 -15.2679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:21,19,20,15,17,18,14,12,11,5,10,4,13,16,8,6,7,2,9,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:39OC3C3CCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s2;s3;s1s7;s7;s8s10;s6;s9;s8;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s9;s10;s13;s13;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.640727 0.000000 4.759739 1.426113 0.000000 4.480435 1.529672 2.402050 0.000000 5.899308 2.466390 2.401797 1.578119 0.000000 5.950413 2.370765 1.425248 2.464521 1.527916 0.000000 2.407098 1.398781 2.434410 2.678993 3.852822 3.670740 0.000000 5.035529 2.519535 1.428675 3.781682 3.779409 2.515131 2.902082 0.000000 1.479042 2.559277 3.852520 3.249266 4.729605 4.928474 1.518985 4.419409 0.000000 2.821969 2.436042 2.769347 3.928237 4.812619 4.189410 1.442141 2.458647 2.556453 0.000000 4.177314 2.858245 2.431199 4.361870 4.803426 3.775609 2.495064 1.436542 3.863368 1.400250 0.000000 7.151218 3.667457 2.429348 3.849185 2.676236 1.396682 4.854398 2.889440 6.214286 5.083266 4.319140 0.000000 2.484661 3.513494 4.712768 4.082806 5.522553 5.750601 2.573925 5.202949 1.567498 3.317136 4.576177 7.002854 0.000000 6.445254 3.781644 2.435939 4.807706 4.363123 2.860288 4.330986 1.435341 5.849427 3.820377 2.574126 2.489067 6.591873 0.000000 7.341208 4.196951 2.776148 4.816741 3.928939 2.439919 5.096413 2.458683 6.581163 4.909404 3.822385 1.438362 7.344238 1.403704 0.000000 3.852934 3.553004 4.670920 3.727115 5.015085 5.427138 3.161548 5.384018 2.581102 4.092952 5.101193 6.665957 1.519599 6.655370 7.183585 0.000000 4.734068 3.526563 4.271119 3.833328 4.770633 4.944004 3.400544 4.863826 3.430693 4.074837 4.748438 6.009932 2.557085 5.964000 6.438679 1.418816 0.000000 4.657185 4.368656 5.566768 4.048716 5.321704 6.075453 4.209968 6.492480 3.419585 5.338677 6.358009 7.362755 2.552874 7.731789 8.087658 1.419382 2.438974 0.000000 6.045032 4.314268 4.872855 4.239412 4.853613 5.182988 4.549591 5.598078 4.662734 5.290027 5.766972 6.128896 3.857354 6.495526 6.711398 2.462027 1.412939 2.819160 0.000000 5.986484 5.029263 6.044577 4.437447 5.398915 6.275042 5.185574 7.063489 4.656416 6.318701 7.154887 7.464025 3.856495 8.153209 8.310675 2.464984 2.823106 1.413580 2.444263 0.000000 6.582585 5.007628 5.737793 4.526706 5.172840 5.860336 5.330395 6.670658 5.172454 6.301387 6.902025 6.882367 4.370557 7.594673 7.672434 2.851448 2.451725 2.449642 1.414800 1.414488 0.000000 4.331965 2.191721 3.169784 1.106999 2.232060 3.235240 3.049587 4.483363 3.297680 4.366238 4.943475 4.571311 4.352225 5.534872 5.553523 4.208809 4.622298 4.336257 5.102594 4.846289 5.207755 0.000000 4.686708 2.189122 3.156666 1.105269 2.228416 3.221683 3.054675 4.470214 3.289087 4.367136 4.937220 4.556644 3.716538 5.519577 5.537487 3.011194 3.148126 3.115411 3.380945 3.352704 3.480154 1.775897 0.000000 6.643831 3.233140 3.164657 2.228491 1.106003 2.189258 4.572180 4.476787 5.348309 5.547340 5.527957 3.050710 5.886154 4.943295 4.367393 5.102124 4.700509 5.257883 4.458730 5.045615 4.642886 2.963067 2.372210 0.000000 6.398879 3.228341 3.161520 2.233066 1.106152 2.188424 4.563755 4.471180 5.355071 5.536612 5.518134 3.048731 6.309148 4.937801 4.363476 5.892906 5.792042 6.071097 5.873773 6.151193 6.053799 2.382508 2.971222 1.775110 0.000000 2.129931 2.682384 4.093853 2.828420 4.393026 4.916617 2.163966 4.942167 1.111105 3.452628 4.642481 6.280146 2.185972 6.326453 6.864549 2.779017 3.784569 3.163475 4.802702 4.331127 5.033183 2.592690 2.816114 4.991859 4.875507 0.000000 2.494604 3.413313 3.863895 4.834756 5.847320 5.282662 2.175864 3.451430 2.715658 1.095120 2.164101 6.163630 3.283905 4.727957 5.908441 4.360651 4.507886 5.633351 5.837219 6.747617 6.837597 5.163478 5.180021 6.571386 6.549720 3.750737 0.000000 2.716460 3.879219 4.855160 4.748594 6.066064 6.032740 2.770216 5.045774 2.173376 3.007830 4.204219 7.166062 1.105575 6.391588 7.298219 2.178303 2.725009 3.421954 4.116921 4.610563 4.891626 5.141633 4.477471 6.445053 6.921815 3.082360 2.752968 0.000000 2.650140 4.460454 5.733210 4.868316 6.381110 6.738895 3.497882 6.246612 2.176538 4.226599 5.554789 8.029062 1.109939 7.653323 8.409695 2.159803 3.413046 2.687318 4.590741 4.080799 4.861964 4.950160 4.445253 6.736201 7.084552 2.526131 4.012377 1.786200 0.000000 4.812474 3.954371 3.436148 5.457149 5.834467 4.695447 3.481618 2.198618 4.723891 2.167543 1.096482 5.020907 5.330025 2.859546 4.245336 5.949986 5.545170 7.268872 6.577612 8.088268 7.788913 6.023028 6.019708 6.539467 6.525793 5.588881 2.492537 4.780819 6.258131 0.000000 8.098951 4.550980 3.439162 4.434367 3.007495 2.180966 5.821136 3.984813 7.109336 6.150275 5.415046 1.095920 7.880148 3.468122 2.197253 7.419111 6.746347 7.977389 6.679388 7.924459 7.297318 5.089289 5.076198 3.137286 3.136242 7.062906 7.236572 8.113747 8.883417 6.102469 0.000000 6.967079 4.700164 3.439709 5.838157 5.458274 3.956463 5.031325 2.197840 6.528461 4.242497 2.859687 3.477655 7.216190 1.096414 2.171905 7.387921 6.662116 8.553014 7.250991 9.023816 8.434557 6.543709 6.528954 6.024993 6.018215 7.119495 4.981475 6.871188 8.265053 2.709762 4.362885 0.000000 8.397104 5.292682 3.872688 5.857022 4.843710 3.424564 6.176980 3.448860 7.669359 5.905777 4.725951 2.186374 8.410535 2.161564 1.096563 8.223045 7.407899 9.123391 7.595351 9.280590 8.563213 6.577859 6.561572 5.181514 5.177564 7.959886 6.863067 8.323215 9.483823 4.978216 2.504489 2.488062 0.000000 0.991221 4.453325 5.659638 5.105081 6.602449 6.796509 3.275008 5.999445 2.028720 3.758056 5.134086 8.043004 2.605060 7.417541 8.292454 4.012910 5.092346 4.619040 6.380225 6.009964 6.773497 4.863710 5.168369 7.286370 7.076541 2.423223 3.328697 2.938835 2.336370 5.736583 8.961953 7.943419 9.357013 0.000000 4.638738 3.423861 3.924861 4.126194 4.952823 4.784881 3.147501 4.211599 3.497029 3.441738 3.963521 5.722619 2.760413 5.274729 5.913902 2.177687 1.096336 3.433615 2.176806 3.919431 3.443125 4.981610 3.697302 5.003634 6.010680 4.111589 3.852499 2.525027 3.746222 4.644714 6.559463 5.852710 6.853455 5.128932 0.000000 4.502882 4.864178 6.182093 4.490617 5.880712 6.726251 4.576586 7.125884 3.484432 5.752300 6.900578 8.070224 2.754221 8.429858 8.819538 2.179478 3.434882 1.097746 3.916863 2.176740 3.441810 4.515026 3.660433 5.921290 6.496398 3.047426 5.933113 3.740424 2.477915 7.808408 8.688579 9.252324 9.881339 4.260191 4.342247 0.000000 6.823158 4.764775 5.020032 4.783640 5.100380 5.220034 5.109926 5.602502 5.468404 5.658647 5.891306 5.948459 4.731211 6.293558 6.434177 3.450718 2.175603 3.914967 1.095826 3.439053 2.180461 5.757372 4.050029 4.602256 6.156412 5.693257 6.261414 4.819342 5.541933 6.615477 6.443999 6.987003 7.213338 7.244046 2.501515 5.012664 0.000000 6.731706 5.883177 6.927114 5.096007 5.999628 7.038660 6.094512 8.026188 5.460049 7.299179 8.162683 8.228444 4.730186 9.101396 9.174531 3.454664 3.919103 2.178510 3.439214 1.096024 2.180241 5.352125 4.010949 5.580071 6.624220 4.976882 7.719867 5.557631 4.779739 9.120972 8.597381 10.008564 10.132310 6.657740 5.015434 2.503503 4.347564 0.000000 7.655712 5.848090 6.444288 5.231658 5.632270 6.369171 6.310702 7.402270 6.229639 7.270449 7.763752 7.269020 5.466318 8.195102 8.123948 3.947239 3.445318 3.443888 2.182739 2.182301 1.095794 5.923062 4.197737 4.917488 6.460618 6.036354 7.857431 5.968346 5.937600 8.643178 7.543906 9.046550 8.936742 7.852067 4.348505 4.347714 2.515256 2.514642 0.000000 0.4697354 0.2475493 0.1965664 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 12027 LenP2D= 39152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.01D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -846.687056948706 -846.803510500968 -0.116453552262 -846.996393912622 -0.192883411654 -847.004783659306 -0.008389746684 -847.010329280915 -0.005545621610 -847.010582804228 -0.000253523312 -847.010615545801 -0.000032741573 -847.010645583697 -0.000030037896 -847.010645544923 0.000000038774 -847.010646087788 -0.000000542865 -847.010646282482 -0.000000194695 -847.010646315850 -0.000000033368 -847.010646316604 -0.000000000754 -847.010646316729 -0.000000000126 -847.010646316730 -0.000000000001 -847.010646316704 0.000000000026 -847.010646317 16 8.434928182416e+02 -5.131922001539e+03 1.860290001794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.71455292e-01 4.07134355e-01 4.99819625e-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 8 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 -0.012451502 -0.019578144 -0.004746348 -0.018243224 0.014083970 -0.001044888 0.009334459 0.010948560 0.014717876 0.009424648 0.004067667 0.005804116 0.002047227 0.006032328 0.006712929 0.018100964 -0.014659836 -0.000379874 0.004829681 -0.007162565 -0.000412613 -0.006915331 -0.005079361 -0.008900295 0.001600721 -0.005165690 0.002922533 0.017308333 -0.008316884 0.001054495 -0.015359763 0.005506263 -0.005520183 -0.014057673 0.004066979 -0.005506248 0.005152954 -0.001411546 -0.009074957 0.006655098 -0.015361443 -0.007977831 -0.010041891 0.014911468 0.005690043 0.001570330 -0.007839820 -0.007135173 -0.002655579 -0.000431853 -0.004802523 0.001162502 -0.001612690 0.002160818 -0.005151192 0.008602330 -0.006094531 0.006882425 0.001873677 0.009278865 0.002173438 0.010011858 0.002016039 0.001248203 -0.000783088 0.002305823 -0.001372917 -0.000604323 0.002201034 0.000551823 0.001610460 0.000518424 -0.000518399 0.001014841 0.001672695 -0.000046155 0.006840599 -0.003296903 -0.000858241 -0.000597197 0.000055762 -0.002741492 0.000646854 0.004096425 0.000497758 0.000155624 0.005178012 -0.002023912 -0.004332678 -0.004676949 -0.002559580 0.006242709 0.003477796 -0.004683372 -0.002022149 -0.004575682 -0.004135259 0.000643613 -0.002149910 0.011805935 -0.005276621 0.004549473 -0.002174698 -0.001817625 -0.003174945 0.002783941 -0.005370263 0.002720854 -0.001723031 0.003553184 -0.002444729 0.003198722 0.001375867 0.003673232 0.001384048 0.005234922 0.001107334 0.019578144 0.006818826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.020555375143 -847.020671088129 -0.000115712986 -847.020670978914 0.000000109214 -847.020738511670 -0.000067532756 -847.020738797865 -0.000000286195 -847.020739026487 -0.000000228622 -847.020739629114 -0.000000602627 -847.020739646542 -0.000000017429 -847.020739647250 -0.000000000708 -847.020739647495 -0.000000000245 -847.020739647451 0.000000000044 -847.020739647466 -0.000000000015 -847.020739647 12 8.425715379638e+02 -5.108811959433e+03 1.849258589788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 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 -18.760715 -9.958203 -9.917705 -9.909353 -9.908087 -9.907857 -9.907446 -9.907060 -9.906642 -9.905831 -9.905769 -9.904214 -9.904209 -9.900971 -9.900907 -9.899323 -9.897240 -9.897074 -9.896137 -9.895487 -9.895318 -0.928366 -0.801022 -0.780365 -0.744241 -0.733907 -0.713951 -0.677490 -0.675106 -0.654092 -0.642688 -0.639631 -0.591703 -0.567511 -0.547553 -0.539847 -0.528851 -0.519370 -0.511946 -0.465413 -0.460765 -0.442076 -0.430479 -0.423102 -0.413749 -0.410520 -0.408978 -0.390385 -0.385140 -0.378172 -0.373877 -0.371516 -0.355388 -0.352187 -0.345096 -0.332662 -0.329295 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0.615204 0.619684 0.624606 0.634792 0.646039 0.653062 0.662361 0.673003 0.682451 0.705585 0.711676 0.730064 0.739137 0.749315 0.763461 0.777799 0.798424 0.816423 0.844441 0.854477 0.882173 0.907443 0.911304 0.919457 0.923854 0.948289 0.969344 0.974378 0.981821 0.989333 1.007241 1.013722 1.027787 1.031522 1.049209 1.091265 1.103009 1.110705 1.128208 1.139996 1.159722 1.168426 1.185197 1.193527 1.208420 1.221004 1.226155 1.243342 1.255063 1.268216 1.299380 1.331267 1.363267 1.392548 1.445096 1.475324 1.500749 1.546881 1.734652 22.284609 22.330441 22.509639 22.528962 22.554211 22.581985 22.593568 22.616424 22.618776 22.637630 22.654596 22.676049 22.684096 22.690459 22.714094 22.725141 22.770727 22.777252 22.803853 22.855192 41.520223 29.118212 15.959454 15.955702 15.955954 15.956071 15.955050 15.956022 15.955729 15.953217 15.952953 15.952517 15.953321 15.954719 15.956381 15.957363 15.956886 15.955127 15.954970 15.954492 15.954488 15.949609 2.512359 1.461279 1.480859 1.532967 1.455857 1.524116 1.632732 1.611575 1.609937 1.556297 1.635634 1.560502 1.513594 1.430442 1.486909 1.416793 1.441306 1.436925 1.250279 1.092808 1.363414 1.446574 1.261772 1.215662 1.199049 1.142006 1.294498 1.259715 1.329187 1.201153 1.296756 1.353313 1.392532 1.305281 0.971237 1.258679 1.102711 1.182936 1.393665 1.384755 1.434628 1.363004 1.700903 1.521879 1.805254 1.076112 1.150926 1.673483 1.189614 1.511718 1.384825 1.257120 1.425146 1.386031 1.421125 1.446655 1.429777 1.540134 1.505865 1.510993 1.178449 1.088250 1.190237 1.184550 1.388840 1.170121 1.295321 1.157432 1.206232 1.297819 1.223218 1.297633 1.345647 1.320236 1.353260 1.415489 1.658305 1.243490 1.336767 1.264442 1.573946 1.585408 1.326600 1.213734 0.975739 1.065897 1.241478 1.075015 1.359875 1.320318 1.375119 1.255111 1.261005 1.692433 1.335779 1.507709 1.374282 1.472599 1.467332 1.603658 1.616264 1.406154 1.699449 1.670818 1.667017 1.465613 2.013993 1.690818 1.586792 1.813578 1.886142 1.598013 1.758685 1.696164 2.111049 1.610843 2.067519 1.678860 2.005825 2.083281 1.896638 1.930733 1.692872 2.088229 1.838036 1.930500 1.905783 1.785016 1.805025 1.970056 1.854538 1.813024 1.833591 1.591645 1.943067 2.049751 2.462361 2.251209 2.251355 2.134427 2.036949 1.961557 2.201583 1.842435 2.367440 2.876214 2.451488 2.318050 2.337896 2.137562 2.857133 2.298306 2.285562 2.459582 2.142486 2.810236 2.296197 2.532871 2.442417 2.316472 2.299067 2.234238 2.535384 2.498968 2.516118 2.606918 2.901814 3.118908 2.959034 2.954047 2.978279 3.010497 2.902543 2.976269 2.941922 3.013738 2.940379 2.939541 2.870582 3.018441 2.836613 2.667497 2.700509 2.638806 2.763044 2.570329 2.712491 2.727906 2.899643 2.656191 2.785235 2.995138 2.911923 2.812006 2.814928 2.844321 3.238584 2.818536 3.028850 2.891729 2.918505 2.966600 2.885373 4.750790 57.412163 57.407816 57.408832 57.412075 57.406634 57.410046 57.412337 57.403040 57.403480 57.403955 57.389713 57.394442 57.398193 57.390838 57.395506 57.401889 57.394167 57.382350 57.393069 57.394691 105.848695 8.425715379638D+02 PT3452.500S 2017-12-15T02:11:39.000+01:00 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 O 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 -0.464699 0.073721 -0.227909 -0.566288 -0.563872 0.354991 0.391737 0.522323 -0.239987 -0.384965 -0.464665 -0.457003 -0.654109 -0.453846 -0.220188 0.518578 -0.402074 -0.428731 -0.241200 -0.230920 -0.249580 0.231703 0.263223 0.234150 0.232739 0.227800 0.267244 0.240171 0.217482 0.238805 0.246242 0.241663 0.219754 0.340183 0.255748 0.236858 0.232647 0.228403 0.233871 0.00000 -9.90786 -9.90745 -9.90706 -9.90664 -9.90583 -9.90577 -9.90421 -9.90421 -9.90097 -9.90091 -9.89932 -9.89724 -9.89707 -9.89614 -9.89549 -9.89532 -0.92837 -0.80102 -0.78037 -0.74424 -0.73391 -0.71395 -0.67749 -0.67511 -0.65409 -0.64269 -0.63963 -0.59170 -0.56751 -0.54755 -0.53985 -0.52885 -0.51937 -0.51195 -0.46541 -0.46077 -0.44208 -0.43048 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0.57387 0.58841 0.60721 0.61520 0.61968 0.62461 0.63479 0.64604 0.65306 0.66236 0.67300 0.68245 0.70558 0.71168 0.73006 0.73914 0.74931 0.76346 0.77780 0.79842 0.81642 0.84444 0.85448 0.88217 0.90744 0.91130 0.91946 0.92385 0.94829 0.96934 0.97438 0.98182 0.98933 1.00724 1.01372 1.02779 1.03152 1.04921 1.09127 1.10301 1.11070 1.12821 1.14000 1.15972 1.16843 1.18520 1.19353 1.20842 1.22100 1.22616 1.24334 1.25506 1.26822 1.29938 1.33127 1.36327 1.39255 1.44510 1.47532 1.50075 1.54688 1.73465 22.28461 22.33044 22.50964 22.52896 22.55421 22.58198 22.59357 22.61642 22.61878 22.63763 22.65460 22.67605 22.68410 22.69046 22.71409 22.72514 22.77073 22.77725 22.80385 22.85519 41.52022 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 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13238 0.85942 0.94541 0.93131 1.11499 0.98439 1.33019 0.35328 0.28381 0.51965 1.17438 0.81361 0.75344 0.44980 0.87562 0.86357 0.84568 0.03331 0.04229 0.06968 1.17431 0.81359 0.75200 0.48880 0.88625 0.86725 0.87614 0.11734 0.12917 0.06107 1.17426 0.81413 0.71995 0.67248 0.90633 0.87240 0.89282 0.18781 0.15499 0.17406 1.17427 0.81417 0.72104 0.66731 0.86144 0.90511 0.90154 0.14264 0.19316 0.17607 1.17441 0.81377 0.75932 0.38701 0.88415 0.85229 0.84344 -0.02728 0.00289 -0.01195 1.17432 0.81383 0.74830 0.44187 0.86570 0.87617 0.86558 -0.07165 -0.06177 -0.05992 1.17435 0.81381 0.75716 0.42761 0.88370 0.86400 0.86453 -0.08965 -0.05452 -0.14824 1.17447 0.81393 0.73989 0.63936 0.89916 0.70344 0.93453 0.10854 0.01577 0.21276 1.17438 0.81397 0.75044 0.56554 0.88176 0.87659 0.85079 0.13338 0.21257 0.15107 1.17436 0.81400 0.74737 0.56755 0.88284 0.85695 0.87588 0.18685 0.14423 0.21253 1.17435 0.81408 0.74611 0.57146 0.88371 0.87397 0.86423 0.11417 0.22929 0.16663 1.17428 0.81407 0.72281 0.70855 0.88166 0.87434 0.91633 0.16366 0.15106 0.22469 1.17437 0.81404 0.74987 0.55226 0.87543 0.86076 0.87795 0.12904 0.18592 0.22744 1.17443 0.81415 0.75564 0.51811 0.88751 0.85514 0.85383 0.17937 0.10624 0.07806 1.17441 0.81399 0.75611 0.38986 0.82379 0.89859 0.85529 0.03443 -0.16353 -0.08390 1.17440 0.81402 0.75423 0.55071 0.82496 0.91728 0.86699 0.21362 0.04361 0.22154 1.17439 0.81404 0.75036 0.56364 0.82814 0.92374 0.85901 0.20444 0.11650 0.19233 1.17442 0.81414 0.75581 0.52418 0.81829 0.92512 0.85925 0.16716 0.05873 0.13605 1.17442 0.81415 0.75537 0.52038 0.82499 0.91431 0.86384 0.20481 -0.00862 0.16464 1.17442 0.81418 0.75467 0.53569 0.81629 0.93594 0.84998 0.14467 0.13876 0.08121 0.51167 0.25608 0.51062 0.22802 0.51103 0.25465 0.51133 0.25622 0.51865 0.26225 0.51324 0.22825 0.51103 0.24942 0.51298 0.28836 0.51550 0.25071 0.51631 0.24520 0.51568 0.24692 0.51651 0.26604 0.49065 0.17442 0.51481 0.23533 0.51648 0.25498 0.51580 0.25542 0.51612 0.25898 0.51584 0.25493 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 O 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 -0.454834 0.078612 -0.165931 -0.569228 -0.556758 0.321970 0.407578 0.507273 -0.241853 -0.410480 -0.462579 -0.438002 -0.631465 -0.447066 -0.222468 0.500940 -0.381370 -0.426604 -0.233166 -0.228281 -0.245828 0.232248 0.261359 0.234317 0.232452 0.219097 0.258505 0.239547 0.198659 0.233787 0.238487 0.237397 0.217447 0.334929 0.249863 0.228539 0.228778 0.224895 0.229235 0.00000 8.10287948e-01 4.72303827e-01 4.20993142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0595 1.2005 1.0701 2.6130 -115.9767 -119.0348 -115.8832 -9.1274 8.1997 3.2468 0.9882 -2.0699 1.0817 -9.1274 8.1997 3.2468 -20.1791 36.6213 -7.6802 33.0341 -2.8009 9.8612 -8.6547 -4.5342 -1.4891 -12.4461 -4835.6717 -2109.1962 -970.1801 -161.6316 28.6005 -70.1920 -136.1474 -174.5029 -124.5115 -1022.6966 -923.2718 -499.8678 -12.0609 -31.0019 7.4793 0 -847.0207396 3.235E-9 4.681E-5 0.7346959,-1.5389062,0.8042103,-6.7859615,6.096245,2.4139318 C01 [X(C20H18O1)] 0.8102879 0.4723038 0.4209931 @ -0.000169706 0.000077990 -0.000041526 -0.000060523 0.000095848 0.000019252 0.000078420 0.000031023 0.000061077 -0.000039950 0.000003370 0.000027934 0.000053404 0.000053453 -0.000036118 0.000046692 -0.000077104 -0.000019558 -0.000085464 -0.000081588 -0.000067467 0.000025849 -0.000001444 0.000005930 0.000205411 -0.000146758 0.000058844 0.000095565 0.000006941 0.000031464 -0.000105952 0.000048022 -0.000039338 -0.000004586 -0.000020671 -0.000019440 -0.000111313 -0.000015426 -0.000045747 0.000028051 -0.000059354 -0.000041760 -0.000042037 0.000027493 0.000005503 0.000033244 -0.000056047 0.000026445 0.000039902 0.000035195 -0.000003350 -0.000029136 0.000055442 -0.000005521 -0.000010581 0.000010502 -0.000028187 0.000012297 -0.000016860 0.000015317 -0.000016099 -0.000012604 0.000006940 0.000025515 -0.000021114 0.000007762 0.000015726 0.000012729 -0.000014821 -0.000014882 0.000003670 0.000029686 -0.000028414 -0.000021473 0.000004775 -0.000029632 0.000013574 0.000010901 0.000019802 -0.000032634 0.000024235 -0.000040912 0.000013895 -0.000006551 0.000022921 0.000042656 0.000020270 -0.000008299 -0.000010172 -0.000014403 -0.000024321 0.000030553 -0.000003563 0.000003987 -0.000021670 -0.000017344 0.000001523 0.000019032 0.000007835 0.000093503 0.000028317 0.000021605 -0.000011114 -0.000027109 -0.000010986 0.000017259 -0.000017767 0.000023673 -0.000002298 0.000006927 -0.000002509 0.000007480 0.000003751 0.000011992 0.000008668 0.000019411 -0.000003250 256.21339999999987 AuxInfo=1/0/N:21,19,20,15,17,18,14,12,11,5,10,4,13,16,8,6,7,2,9,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:39OC3C3CCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s2;s3;s1s7;s7;s8s10;s6;s9;s8;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s9;s10;s13;s13;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000232967 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:21,19,20,15,17,18,14,12,11,5,10,4,13,16,8,6,7,2,9,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:39OC3C3CCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s2;s3;s1s7;s7;s8s10;s6;s9;s8;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s9;s10;s13;s13;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10275.inp" -scrdir="/scratch/" chk=000232967-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 000232967 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000073 0.074777 0.024502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.816980e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.9610543324 246 576 246 73 73 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 39 39 39 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 0 256.21339999999987 AuxInfo=1/0/N:21,19,20,15,17,18,14,12,11,5,10,4,13,16,8,6,7,2,9,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:39OC3C3CCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s2;s3;s1s7;s7;s8s10;s6;s9;s8;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s9;s10;s13;s13;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.640727 0.000000 4.759739 1.426113 0.000000 4.480436 1.529672 2.402049 0.000000 5.899308 2.466390 2.401796 1.578118 0.000000 5.950413 2.370765 1.425248 2.464521 1.527917 0.000000 2.407098 1.398781 2.434410 2.678993 3.852822 3.670740 0.000000 5.035529 2.519535 1.428675 3.781682 3.779409 2.515130 2.902081 0.000000 1.479042 2.559278 3.852520 3.249266 4.729605 4.928475 1.518985 4.419409 0.000000 2.821969 2.436043 2.769348 3.928237 4.812619 4.189411 1.442141 2.458647 2.556454 0.000000 4.177314 2.858245 2.431199 4.361870 4.803426 3.775609 2.495064 1.436542 3.863369 1.400250 0.000000 7.151219 3.667457 2.429349 3.849185 2.676236 1.396683 4.854399 2.889440 6.214286 5.083267 4.319140 0.000000 2.484661 3.513495 4.712768 4.082807 5.522554 5.750601 2.573925 5.202949 1.567498 3.317136 4.576177 7.002855 0.000000 6.445255 3.781644 2.435940 4.807706 4.363123 2.860288 4.330986 1.435342 5.849428 3.820378 2.574127 2.489067 6.591873 0.000000 7.341209 4.196951 2.776148 4.816740 3.928939 2.439919 5.096413 2.458683 6.581163 4.909404 3.822385 1.438362 7.344238 1.403704 0.000000 3.852934 3.553005 4.670920 3.727115 5.015085 5.427139 3.161548 5.384018 2.581103 4.092953 5.101194 6.665957 1.519600 6.655370 7.183586 0.000000 4.734069 3.526564 4.271119 3.833328 4.770632 4.944004 3.400544 4.863826 3.430693 4.074838 4.748438 6.009933 2.557085 5.964001 6.438680 1.418817 0.000000 4.657185 4.368657 5.566768 4.048716 5.321704 6.075453 4.209968 6.492480 3.419585 5.338678 6.358009 7.362756 2.552874 7.731789 8.087658 1.419381 2.438974 0.000000 6.045032 4.314268 4.872854 4.239412 4.853612 5.182988 4.549591 5.598078 4.662734 5.290028 5.766972 6.128897 3.857354 6.495527 6.711398 2.462027 1.412939 2.819160 0.000000 5.986484 5.029264 6.044576 4.437448 5.398915 6.275043 5.185574 7.063489 4.656416 6.318701 7.154887 7.464026 3.856496 8.153210 8.310675 2.464984 2.823107 1.413580 2.444263 0.000000 6.582585 5.007628 5.737793 4.526707 5.172840 5.860336 5.330395 6.670657 5.172454 6.301387 6.902025 6.882367 4.370557 7.594673 7.672434 2.851447 2.451725 2.449642 1.414800 1.414488 0.000000 4.331966 2.191722 3.169783 1.106999 2.232060 3.235240 3.049588 4.483363 3.297680 4.366239 4.943475 4.571311 4.352225 5.534872 5.553523 4.208810 4.622299 4.336257 5.102595 4.846290 5.207756 0.000000 4.686709 2.189122 3.156665 1.105269 2.228415 3.221682 3.054675 4.470213 3.289088 4.367137 4.937220 4.556644 3.716538 5.519577 5.537487 3.011194 3.148126 3.115411 3.380945 3.352705 3.480154 1.775897 0.000000 6.643832 3.233141 3.164657 2.228492 1.106003 2.189258 4.572180 4.476787 5.348310 5.547341 5.527957 3.050711 5.886155 4.943295 4.367393 5.102124 4.700509 5.257883 4.458730 5.045616 4.642887 2.963068 2.372210 0.000000 6.398879 3.228340 3.161519 2.233066 1.106153 2.188424 4.563755 4.471180 5.355071 5.536612 5.518135 3.048732 6.309148 4.937800 4.363476 5.892906 5.792042 6.071097 5.873773 6.151193 6.053799 2.382507 2.971221 1.775110 0.000000 2.129931 2.682384 4.093853 2.828419 4.393026 4.916616 2.163967 4.942167 1.111106 3.452628 4.642482 6.280146 2.185972 6.326454 6.864549 2.779017 3.784569 3.163475 4.802702 4.331127 5.033182 2.592690 2.816114 4.991859 4.875506 0.000000 2.494604 3.413313 3.863896 4.834757 5.847321 5.282662 2.175864 3.451430 2.715658 1.095120 2.164101 6.163631 3.283905 4.727958 5.908441 4.360652 4.507887 5.633352 5.837219 6.747618 6.837597 5.163478 5.180022 6.571387 6.549720 3.750737 0.000000 2.716459 3.879220 4.855160 4.748594 6.066063 6.032740 2.770215 5.045774 2.173375 3.007830 4.204219 7.166063 1.105574 6.391588 7.298219 2.178304 2.725009 3.421954 4.116921 4.610563 4.891625 5.141633 4.477471 6.445053 6.921815 3.082360 2.752967 0.000000 2.650140 4.460454 5.733210 4.868316 6.381109 6.738895 3.497882 6.246612 2.176538 4.226599 5.554790 8.029063 1.109939 7.653324 8.409695 2.159803 3.413046 2.687317 4.590741 4.080799 4.861963 4.950160 4.445253 6.736201 7.084552 2.526131 4.012377 1.786200 0.000000 4.812474 3.954372 3.436149 5.457149 5.834467 4.695448 3.481618 2.198618 4.723891 2.167543 1.096483 5.020908 5.330025 2.859546 4.245336 5.949987 5.545170 7.268873 6.577612 8.088268 7.788913 6.023029 6.019708 6.539468 6.525793 5.588882 2.492538 4.780819 6.258132 0.000000 8.098951 4.550980 3.439162 4.434367 3.007495 2.180966 5.821136 3.984812 7.109336 6.150275 5.415046 1.095920 7.880148 3.468121 2.197253 7.419111 6.746346 7.977388 6.679388 7.924459 7.297318 5.089288 5.076197 3.137286 3.136242 7.062906 7.236572 8.113747 8.883417 6.102469 0.000000 6.967078 4.700163 3.439709 5.838157 5.458275 3.956463 5.031325 2.197840 6.528461 4.242497 2.859687 3.477655 7.216190 1.096414 2.171905 7.387922 6.662116 8.553014 7.250991 9.023816 8.434557 6.543709 6.528953 6.024993 6.018215 7.119494 4.981475 6.871187 8.265053 2.709761 4.362886 0.000000 8.397104 5.292682 3.872688 5.857021 4.843710 3.424564 6.176980 3.448860 7.669360 5.905778 4.725951 2.186374 8.410536 2.161564 1.096563 8.223045 7.407899 9.123391 7.595352 9.280591 8.563214 6.577859 6.561571 5.181514 5.177564 7.959886 6.863067 8.323215 9.483823 4.978217 2.504490 2.488063 0.000000 0.991220 4.453325 5.659638 5.105080 6.602449 6.796509 3.275009 5.999445 2.028719 3.758056 5.134086 8.043004 2.605059 7.417541 8.292454 4.012910 5.092346 4.619040 6.380225 6.009964 6.773496 4.863710 5.168369 7.286371 7.076541 2.423224 3.328697 2.938835 2.336370 5.736583 8.961953 7.943419 9.357013 0.000000 4.638738 3.423862 3.924861 4.126194 4.952823 4.784881 3.147501 4.211599 3.497029 3.441738 3.963521 5.722620 2.760413 5.274730 5.913903 2.177687 1.096336 3.433615 2.176806 3.919430 3.443124 4.981611 3.697302 5.003635 6.010680 4.111589 3.852499 2.525027 3.746221 4.644715 6.559463 5.852710 6.853456 5.128932 0.000000 4.502882 4.864179 6.182093 4.490617 5.880712 6.726251 4.576586 7.125884 3.484432 5.752301 6.900578 8.070225 2.754221 8.429858 8.819538 2.179478 3.434883 1.097747 3.916864 2.176740 3.441811 4.515026 3.660433 5.921291 6.496398 3.047425 5.933114 3.740425 2.477915 7.808408 8.688579 9.252323 9.881340 4.260191 4.342247 0.000000 6.823157 4.764776 5.020032 4.783641 5.100380 5.220034 5.109925 5.602502 5.468404 5.658647 5.891305 5.948460 4.731211 6.293558 6.434177 3.450718 2.175602 3.914967 1.095825 3.439053 2.180461 5.757373 4.050029 4.602256 6.156412 5.693257 6.261413 4.819342 5.541932 6.615477 6.443999 6.987003 7.213339 7.244046 2.501514 5.012665 0.000000 6.731706 5.883177 6.927113 5.096008 5.999628 7.038661 6.094513 8.026188 5.460049 7.299180 8.162684 8.228445 4.730186 9.101396 9.174532 3.454664 3.919103 2.178510 3.439214 1.096024 2.180242 5.352125 4.010950 5.580071 6.624220 4.976882 7.719867 5.557631 4.779739 9.120972 8.597381 10.008564 10.132311 6.657739 5.015435 2.503503 4.347565 0.000000 7.655712 5.848091 6.444287 5.231658 5.632269 6.369171 6.310702 7.402270 6.229639 7.270450 7.763752 7.269020 5.466319 8.195102 8.123948 3.947239 3.445317 3.443888 2.182739 2.182301 1.095794 5.923062 4.197737 4.917487 6.460618 6.036353 7.857431 5.968346 5.937600 8.643179 7.543906 9.046550 8.936742 7.852067 4.348505 4.347715 2.515256 2.514642 0.000000 C20H18O 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 0 256.21339999999987 AuxInfo=1/0/N:21,19,20,15,17,18,14,12,11,5,10,4,13,16,8,6,7,2,9,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:39OC3C3CCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s2;s3;s1s7;s7;s8s10;s6;s9;s8;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s9;s10;s13;s13;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4697353 0.2475493 0.1965664 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= 13203 NPrTT= 67656 LenC2= 12027 LenP2D= 39152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.01D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -846.719416328771 -846.824132685746 -0.104716356976 -847.003475925021 -0.179343239275 -847.013679516622 -0.010203591601 -847.020228231590 -0.006548714968 -847.020577754740 -0.000349523150 -847.020613680958 -0.000035926218 -847.020616534511 -0.000002853553 -847.020741536599 -0.000125002088 -847.020742239400 -0.000000702801 -847.020742034321 0.000000205079 -847.020742720870 -0.000000686549 -847.020742737997 -0.000000017126 -847.020742738736 -0.000000000739 -847.020742738930 -0.000000000194 -847.020742738912 0.000000000018 -847.020742739 16 8.425715792447e+02 -5.108811946485e+03 1.849258570168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063752. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.12D+02 1.01D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.10D+02 1.74D+00. 117 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 5.04D-01 5.03D-02. 117 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.46D-04 8.68D-04. 78 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.17D-08 1.35D-05. 9 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 4.47D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.54D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 557 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.518 -22.007 230.274 -41.205 -17.983 156.664 444.899 -67.885 488.065 -119.386 -57.123 313.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4184.800S 2017-12-15T02:29:17.000+01:00 -18.76071 -9.95819 -9.91771 -9.90935 -9.90809 -9.90786 -9.90745 -9.90706 -9.90664 -9.90584 -9.90575 -9.90421 -9.90420 -9.90098 -9.90092 -9.89932 -9.89725 -9.89709 -9.89613 -9.89547 -9.89532 -0.92836 -0.80102 -0.78037 -0.74424 -0.73391 -0.71395 -0.67749 -0.67511 -0.65409 -0.64269 -0.63963 -0.59170 -0.56751 -0.54756 -0.53984 -0.52885 -0.51937 -0.51194 -0.46542 -0.46077 -0.44207 -0.43048 -0.42310 -0.41375 -0.41052 -0.40898 -0.39038 -0.38514 -0.37817 -0.37388 -0.37151 -0.35539 -0.35219 -0.34509 -0.33266 -0.32930 -0.32469 -0.32118 -0.30920 -0.30763 -0.30463 -0.29824 -0.28773 -0.28283 -0.27404 -0.27051 -0.24085 -0.22944 -0.22750 -0.21632 -0.20836 -0.17802 -0.05710 -0.04065 -0.04051 -0.03424 0.00043 0.03756 0.05339 0.08269 0.08470 0.09257 0.09497 0.10979 0.11530 0.11636 0.12106 0.12867 0.12972 0.13192 0.13664 0.13902 0.14685 0.14872 0.15655 0.15835 0.16858 0.17628 0.17905 0.18212 0.18668 0.19532 0.20607 0.20897 0.21815 0.22184 0.23282 0.23791 0.23877 0.24561 0.24932 0.26083 0.26676 0.27542 0.27665 0.28761 0.29332 0.30030 0.30936 0.31434 0.31825 0.32118 0.32635 0.33978 0.34225 0.34353 0.34990 0.35163 0.35489 0.35869 0.36212 0.36686 0.36990 0.37325 0.37553 0.38220 0.38807 0.39320 0.39903 0.40214 0.41250 0.41303 0.41739 0.42253 0.42660 0.43911 0.44404 0.44833 0.45036 0.46481 0.47076 0.47892 0.48763 0.49567 0.50220 0.51025 0.52395 0.53744 0.54458 0.54802 0.55053 0.56974 0.57388 0.58841 0.60719 0.61522 0.61968 0.62461 0.63482 0.64605 0.65307 0.66237 0.67299 0.68246 0.70560 0.71169 0.73011 0.73914 0.74933 0.76345 0.77782 0.79840 0.81643 0.84442 0.85449 0.88216 0.90744 0.91131 0.91946 0.92385 0.94829 0.96933 0.97439 0.98182 0.98932 1.00725 1.01372 1.02779 1.03153 1.04923 1.09127 1.10299 1.11068 1.12820 1.13998 1.15973 1.16843 1.18519 1.19353 1.20842 1.22098 1.22616 1.24333 1.25507 1.26822 1.29938 1.33127 1.36328 1.39252 1.44508 1.47531 1.50076 1.54688 1.73466 22.28461 22.33044 22.50964 22.52896 22.55421 22.58198 22.59357 22.61642 22.61877 22.63763 22.65460 22.67605 22.68410 22.69046 22.71409 22.72514 22.77074 22.77725 22.80385 22.85520 41.52023 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 O 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 -0.454862 0.078399 -0.165896 -0.569362 -0.556711 0.321962 0.407971 0.507311 -0.241852 -0.410565 -0.462543 -0.437978 -0.631484 -0.447102 -0.222500 0.500872 -0.381467 -0.426522 -0.233111 -0.228380 -0.245750 0.232252 0.261381 0.234329 0.232470 0.219077 0.258480 0.239555 0.198667 0.233776 0.238480 0.237404 0.217474 0.334921 0.249909 0.228498 0.228753 0.224940 0.229201 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 O C C C C C C C C C C C C C C C C C C C C -0.119941 0.078399 -0.165896 -0.075729 -0.089912 0.321962 0.407971 0.507311 -0.022775 -0.152085 -0.228766 -0.199498 -0.193261 -0.209698 -0.005026 0.500872 -0.131558 -0.198024 -0.004358 -0.003439 -0.016549 0.00000 -8.45615774e-01 -5.36431291e-01 2.33118027e-01 2.44518487e+02 -2.20071180e+01 2.30273511e+02 -4.12054644e+01 -1.79830746e+01 1.56663559e+02 -0.8196 -0.0008 -0.0005 0.0002 5.3962 11.7359 28.3736 35.1683 45.2871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0715 35.1222 45.2480 79.1440 83.2649 92.8853 155.0625 160.4046 207.0651 218.6908 250.9840 272.7359 301.8358 341.9311 371.2875 399.6073 405.2117 418.2697 444.5700 459.1407 498.3631 509.6745 547.9192 553.3669 572.4392 593.3771 617.6197 635.7705 651.9178 673.8135 702.9256 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