Gaussian 09 GINC-KIMIK2033 CBGUSER 000291421 EM64L-G09RevD.01 11-Apr-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 296.1895999999998 0 1 AuxInfo=1/0/N:23,22,16,19,11,18,21,10,15,9,12,13,8,14,20,7,17,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;;s5s8;s13;s13;s3s15;s14s16;s13;s4s17;s19s20;s3;s4;s9;s10;s11;s12;s12;s15;s16;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14659.inp" -scrdir="/scratch/" chk=000291421.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 000291421 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 13 14 15 15 16 16 17 18 19 19 20 21 22 22 22 23 23 23 6 12 7 12 17 22 20 23 14 7 9 10 9 11 14 24 11 25 26 27 28 15 16 19 18 17 29 18 30 20 31 21 32 21 33 34 35 36 37 38 39 1.3908 1.4643 1.3844 1.4684 1.39 1.4555 1.3865 1.4555 1.2161 1.4297 1.3743 1.377 1.4194 1.3962 1.4989 1.0873 1.4136 1.0864 1.095 1.0981 1.0979 1.4038 1.4702 1.4077 1.4846 1.3985 1.09 1.3412 1.1008 1.4131 1.0897 1.3944 1.0907 1.4015 1.0901 1.0959 1.0933 1.0952 1.0935 1.0952 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 17 20 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 1 2 2 27 15 15 16 5 5 8 13 13 17 13 13 18 3 3 15 14 14 16 13 13 21 4 4 17 19 19 20 3 3 3 34 34 35 4 4 4 37 37 38 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 23 23 23 12 12 22 23 7 9 9 6 10 10 11 14 14 8 24 24 11 25 25 10 26 26 2 27 28 27 28 28 16 19 19 8 18 18 17 29 29 18 30 30 15 20 20 16 31 31 21 32 32 17 21 21 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 106.0205 106.1721 113.7382 114.3282 109.8601 127.8416 122.2982 109.899 128.0428 122.0579 121.8151 120.0796 118.0922 115.8301 122.1484 122.0163 115.9335 122.4188 121.6465 122.0572 119.1549 118.7863 108.0472 108.0023 107.9804 107.7641 107.7633 116.9903 121.1766 119.804 119.0194 120.8601 122.2786 116.8504 119.658 121.3274 119.0123 124.4079 115.43 120.1598 116.6817 122.878 120.2939 120.8439 116.4659 122.6658 120.6938 119.8748 119.4314 123.4473 116.4923 119.8982 119.6342 121.2358 119.1299 110.7412 109.1942 102.1506 111.3154 111.7293 111.3386 108.9403 102.1182 111.0071 111.372 111.2755 111.7548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 12 12 7 7 7 22 22 17 17 17 23 23 20 20 20 1 1 9 9 1 1 7 7 2 2 6 6 11 11 14 14 9 9 14 14 9 9 11 11 7 7 25 25 16 16 19 19 15 15 19 19 15 15 16 16 5 5 8 8 13 13 29 29 13 13 30 30 3 3 15 15 13 13 32 32 4 4 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 12 12 12 7 7 12 12 12 17 17 22 22 22 20 20 23 23 23 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 7 9 2 27 28 6 10 1 27 28 15 20 34 35 36 17 21 37 38 39 2 10 2 10 8 24 8 24 11 25 11 25 6 24 6 24 10 26 10 26 5 18 5 18 8 26 8 26 17 29 17 29 18 30 18 30 21 32 21 32 16 31 16 31 3 20 3 20 14 31 14 31 4 21 4 21 20 33 20 33 19 33 19 33 -0.1065 179.9533 0.2831 -116.0307 116.5844 0.2926 -179.4935 -0.3554 116.1132 -116.7979 117.7506 -66.6417 54.8614 -68.0542 173.9712 -62.2318 122.4118 -69.8378 172.2742 53.0306 -0.1213 179.6799 179.8229 -0.3759 -179.9962 -0.8184 0.0703 179.248 179.7121 0.1184 -0.0505 -179.6442 0.6582 -178.5207 179.3174 0.1385 -1.1267 178.414 -179.8115 -0.2709 -146.9642 34.2099 31.7444 -147.0816 0.781 -178.7613 -179.622 0.8358 -179.5037 -0.0559 0.5189 179.9667 -33.6213 146.9289 146.3563 -33.0935 -0.8288 179.1968 179.1933 -0.7811 18.1887 -160.0633 -163.0034 18.7446 176.3585 0.6304 -3.1021 -178.8302 -179.2984 -1.1572 0.127 178.2682 7.8537 -176.9407 -176.6919 -1.4863 -0.0258 -179.8645 179.9487 0.11 176.7066 -3.4513 1.1757 -178.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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= 14535 NPrTT= 75222 LenC2= 11358 LenP2D= 35624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.74D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00193 0.00544 0.00908 0.00959 0.00997 0.01586 0.01631 0.01772 0.01803 0.01906 0.01948 0.01979 0.02007 0.02011 0.02016 0.02046 0.02052 0.02075 0.02087 0.02105 0.02118 0.02140 0.02188 0.02245 0.02316 0.02403 0.02849 0.04440 0.04654 0.07337 0.09868 0.10057 0.10122 0.10602 0.10703 0.11538 0.11799 0.15106 0.15925 0.15953 0.15995 0.15998 0.15999 0.16001 0.16005 0.16012 0.16032 0.16134 0.16349 0.16509 0.17160 0.20948 0.22043 0.22337 0.22455 0.22934 0.23555 0.23978 0.24535 0.24573 0.24675 0.24881 0.24985 0.24999 0.25069 0.25546 0.27800 0.29253 0.31933 0.33008 0.33454 0.33753 0.33793 0.33931 0.34107 0.34211 0.34228 0.34236 0.34267 0.34390 0.34424 0.34568 0.34747 0.34806 0.34870 0.35023 0.35240 0.35587 0.36117 0.36385 0.37709 0.39005 0.39332 0.41106 0.41780 0.42422 0.42605 0.44598 0.45131 0.45306 0.45675 0.46082 0.46873 0.46995 0.48065 0.49148 0.50313 0.55863 0.58335 0.86920 RFO step: Lambda=-2.57858554D-07. 1 2 3 0.00272256 0.00000268 0.00000000 0.00000161 0.00000013 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.68179 2.80768 2.66584 2.81870 2.67575 2.80295 2.65948 2.80595 2.41732 2.66872 2.63138 2.64474 2.70722 2.68956 2.84390 2.06269 2.67290 2.06470 2.06782 2.08595 2.08407 2.69354 2.76743 2.69484 2.80652 2.65253 2.06862 2.59184 2.07942 2.70410 2.06802 2.65901 2.07110 2.66949 2.06793 2.08876 2.09050 2.07947 2.08978 2.07905 2.08596 1.84399 1.84400 1.99342 2.01975 1.92541 2.22263 2.13513 1.93174 2.22808 2.12336 2.09073 2.14849 2.04396 2.04582 2.09434 2.14302 2.03646 2.11895 2.12777 2.13486 2.04321 2.10511 1.87867 1.90609 1.90556 1.89847 1.89900 1.97371 2.15114 2.05936 2.07261 2.08945 2.10805 2.08568 2.11543 2.11840 2.04920 2.23053 2.03507 2.01758 2.06470 2.12295 2.09510 2.10113 2.07819 2.10387 2.11357 2.07948 2.08998 2.14206 2.06041 2.07948 2.10165 2.12029 2.06112 1.93840 1.91995 1.83985 1.91633 1.92909 1.91907 1.91340 1.83602 1.93932 1.91971 1.91862 1.93528 -0.02544 3.12078 0.03998 -2.01834 2.09865 0.02487 -3.12036 -0.03985 2.02339 -2.10275 2.01078 -1.16249 1.01219 -1.11304 3.10197 -1.03950 2.15627 -1.15209 3.06760 0.97221 0.00030 -3.13790 3.13754 -0.00066 3.13817 -0.00845 0.00171 3.13828 -3.13881 0.00350 -0.00122 3.14109 -0.00089 -3.13730 3.13766 0.00125 -0.00100 3.13925 -3.13973 0.00052 -3.10584 0.03788 0.03278 -3.10668 0.00203 -3.13817 -3.14028 0.00270 -3.13738 0.02338 0.01710 -3.10533 0.04733 -3.09766 -3.10724 0.03096 -0.03747 3.12349 3.11641 -0.00582 0.01707 -3.12509 -3.12668 0.01434 -3.14020 0.03255 -0.01704 -3.12748 -3.13842 0.00375 0.00654 -3.13447 0.02466 3.11151 3.13403 -0.06231 0.00771 -3.11601 3.12982 0.00610 3.13176 -0.02711 0.04235 -3.11652 0.00013 -0.00004 0.00015 0.00001 0.00000 -0.00003 0.00010 -0.00002 -0.00008 -0.00008 -0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00004 0.00004 -0.00008 -0.00001 -0.00003 -0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00004 -0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00006 0.00005 0.00000 0.00000 0.00000 0.00005 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00000 -0.00009 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00001 0.00004 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00013 0.00008 0.00006 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00052 0.00032 -0.00073 -0.00079 -0.00068 -0.00038 -0.00021 0.00068 0.00073 0.00063 0.00085 0.00087 0.00002 0.00003 0.00005 -0.00067 -0.00072 0.00100 0.00097 0.00098 -0.00009 -0.00025 0.00009 -0.00006 0.00029 -0.00007 0.00008 -0.00029 -0.00020 -0.00017 -0.00001 0.00002 -0.00002 0.00035 -0.00022 0.00015 -0.00005 -0.00013 0.00014 0.00006 0.00200 0.00212 0.00180 0.00193 0.00007 0.00015 0.00004 0.00012 0.00011 0.00027 0.00005 0.00021 0.00083 0.00063 0.00090 0.00070 -0.00004 -0.00007 -0.00010 -0.00013 0.00112 0.00135 0.00099 0.00122 0.00007 0.00004 -0.00008 -0.00011 0.00008 -0.00015 0.00028 0.00005 -0.00022 -0.00018 -0.00019 -0.00015 -0.00007 -0.00001 -0.00004 0.00002 0.00020 0.00014 0.00016 0.00010 2.68183 2.80767 2.66588 2.81871 2.67566 2.80293 2.65961 2.80597 2.41726 2.66870 2.63136 2.64473 2.70722 2.68954 2.84389 2.06269 2.67291 2.06470 2.06782 2.08595 2.08410 2.69356 2.76750 2.69480 2.80655 2.65251 2.06861 2.59183 2.07940 2.70414 2.06801 2.65905 2.07109 2.66941 2.06794 2.08876 2.09051 2.07947 2.08979 2.07905 2.08599 1.84393 1.84394 1.99352 2.01949 1.92545 2.22260 2.13513 1.93177 2.22805 2.12336 2.09075 2.14848 2.04396 2.04581 2.09440 2.14296 2.03647 2.11898 2.12774 2.13485 2.04331 2.10502 1.87876 1.90609 1.90557 1.89848 1.89900 1.97362 2.15109 2.05939 2.07263 2.08946 2.10805 2.08567 2.11542 2.11842 2.04919 2.23047 2.03508 2.01763 2.06470 2.12300 2.09505 2.10112 2.07817 2.10390 2.11355 2.07952 2.08996 2.14192 2.06048 2.07953 2.10162 2.12029 2.06113 1.93839 1.91993 1.83982 1.91634 1.92913 1.91907 1.91345 1.83600 1.93930 1.91973 1.91859 1.93530 -0.02492 3.12110 0.03925 -2.01913 2.09796 0.02449 -3.12057 -0.03917 2.02412 -2.10213 2.01162 -1.16162 1.01221 -1.11301 3.10202 -1.04017 2.15555 -1.15109 3.06857 0.97318 0.00021 -3.13815 3.13764 -0.00073 3.13847 -0.00852 0.00179 3.13799 -3.13901 0.00333 -0.00123 3.14111 -0.00091 -3.13695 3.13744 0.00140 -0.00106 3.13912 -3.13960 0.00058 -3.10384 0.04000 0.03459 -3.10475 0.00210 -3.13803 -3.14024 0.00282 -3.13727 0.02365 0.01714 -3.10513 0.04816 -3.09703 -3.10634 0.03166 -0.03751 3.12342 3.11631 -0.00595 0.01818 -3.12375 -3.12569 0.01557 -3.14013 0.03259 -0.01712 -3.12759 -3.13834 0.00360 0.00682 -3.13443 0.02444 3.11133 3.13384 -0.06245 0.00764 -3.11602 3.12978 0.00613 3.13196 -0.02697 0.04251 -3.11642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000028 0.009914 0.002722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.282779e-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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 13 14 15 15 16 16 17 18 19 19 20 21 22 22 22 23 23 23 6 12 7 12 17 22 20 23 14 7 9 10 9 11 14 24 11 25 26 27 28 15 16 19 18 17 29 18 30 20 31 21 32 21 33 34 35 36 37 38 39 1.4191 1.4858 1.4107 1.4916 1.4159 1.4833 1.4073 1.4848 1.2792 1.4122 1.3925 1.3995 1.4326 1.4233 1.5049 1.0915 1.4144 1.0926 1.0942 1.1038 1.1028 1.4254 1.4645 1.4261 1.4851 1.4037 1.0947 1.3715 1.1004 1.431 1.0943 1.4071 1.096 1.4126 1.0943 1.1053 1.1062 1.1004 1.1059 1.1002 1.1038 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 6 7 17 20 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 1 2 2 27 15 15 16 5 5 8 13 13 17 13 13 18 3 3 15 14 14 16 13 13 21 4 4 17 19 19 20 3 3 3 34 34 35 4 4 4 37 37 38 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 23 23 23 12 12 22 23 7 9 9 6 10 10 11 14 14 8 24 24 11 25 25 10 26 26 2 27 28 27 28 28 16 19 19 8 18 18 17 29 29 18 30 30 15 20 20 16 31 31 21 32 32 17 21 21 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 105.653 105.6532 114.2143 115.7234 110.3181 127.3476 122.3338 110.6804 127.6596 121.6597 119.7902 123.0993 117.1103 117.2169 119.9967 122.7857 116.6807 121.407 121.9123 122.3186 117.0673 120.6141 107.64 109.2111 109.1808 108.7746 108.8046 113.0851 123.2515 117.9925 118.752 119.7169 120.7823 119.5007 121.2054 121.3755 117.4105 127.7998 116.6009 115.599 118.2987 121.6358 120.0405 120.3859 119.0713 120.5428 121.0985 119.1454 119.7468 122.7308 118.0526 119.1451 120.4155 121.4836 118.0933 111.0621 110.0049 105.4155 109.7978 110.5288 109.9545 109.63 105.1965 111.1151 109.9914 109.9288 110.8832 -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 = 0.0001|-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 = 0.0001|-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 12 12 6 6 6 12 12 7 7 7 22 22 17 17 17 23 23 20 20 20 1 1 9 9 1 1 7 7 2 2 6 6 11 11 14 14 9 9 14 14 9 9 11 11 7 7 25 25 16 16 19 19 15 15 19 19 15 15 16 16 5 5 8 8 13 13 29 29 13 13 30 30 3 3 15 15 13 13 32 32 4 4 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 12 12 12 7 7 12 12 12 17 17 22 22 22 20 20 23 23 23 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 7 9 2 27 28 6 10 1 27 28 15 20 34 35 36 17 21 37 38 39 2 10 2 10 8 24 8 24 11 25 11 25 6 24 6 24 10 26 10 26 5 18 5 18 8 26 8 26 17 29 17 29 18 30 18 30 21 32 21 32 16 31 16 31 3 20 3 20 14 31 14 31 4 21 4 21 20 33 20 33 19 33 19 -1.4573 178.8077 2.2909 -115.6426 120.2436 1.425 -178.7836 -2.2834 115.9317 -120.4788 115.2091 -66.6058 57.9943 -63.7723 177.7298 -59.559 123.5452 -66.01 175.7602 55.7033 0.0173 -179.7887 179.768 -0.038 179.804 -0.4841 0.0981 179.81 -179.8406 0.2007 -0.0699 179.9714 -0.0509 -179.7541 179.7747 0.0715 -0.0575 179.8657 -179.8934 0.0299 -177.9516 2.1705 1.8784 -177.9996 0.1165 -179.8041 -179.925 0.1544 -179.7586 1.3395 0.9795 -177.9224 2.7116 -177.4829 -178.0318 1.7737 -2.1469 178.9627 178.5571 -0.3333 0.9778 -179.0547 -179.1456 0.8219 -179.92 1.8649 -0.9762 -179.1912 -179.818 0.215 0.3749 -179.5921 1.4128 178.2761 179.5668 -3.5698 0.4415 -178.5342 179.3253 0.3496 179.4369 -1.5533 2.4267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1895999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13235 0.85930 0.95083 0.89779 1.04695 1.08437 1.30111 0.23603 0.29371 0.44832 1.13235 0.85930 0.95145 0.89707 1.15604 0.99761 1.27862 0.36268 0.18092 0.42538 1.13228 0.85944 0.93859 0.90978 1.33889 0.99719 1.11273 0.45735 0.20176 0.34630 1.13228 0.85943 0.93942 0.90648 1.06140 1.26052 1.12685 0.25734 0.38241 0.35720 1.13244 0.85924 0.97191 0.84429 1.34440 1.08658 0.97589 0.44095 0.19462 0.33947 1.17435 0.81389 0.77299 0.30136 0.96638 0.76341 0.84945 -0.02973 0.02182 0.17584 1.17437 0.81391 0.77663 0.30036 0.80120 0.90628 0.86678 0.06395 -0.04152 0.16726 1.17431 0.81385 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0.83750 0.01418 -0.03742 0.19894 1.17435 0.81400 0.75119 0.54780 0.94404 0.91306 0.77737 0.10779 0.07470 0.24180 1.17433 0.81427 0.74877 0.69054 0.95702 0.89328 0.79854 0.18797 0.16010 0.11365 1.17433 0.81428 0.74878 0.69233 0.93038 0.90691 0.81277 0.17076 0.16879 0.12158 0.51330 0.20814 0.51321 0.22663 0.51117 0.21740 0.51645 0.24138 0.51659 0.24228 0.51350 0.21709 0.50915 0.22665 0.51783 0.22443 0.51726 0.23356 0.51306 0.22904 0.51434 0.23203 0.51800 0.25524 0.51647 0.25196 0.51787 0.25423 0.51655 0.25299 0.51314 0.22784 -1.2569 -4.1226 0.4267 4.3310 -107.8871 -129.7768 -134.7786 -6.6078 3.5225 -0.2544 16.2604 -5.6293 -10.6311 -6.6078 3.5225 -0.2544 -16.2625 -55.6212 -4.8217 -10.9533 -83.0684 -41.7773 13.5400 -2.9400 19.3867 24.7830 -12800.6410 -2321.7876 -318.9984 -46.5070 209.8150 -231.2541 -56.3478 14.1452 -51.5465 -2203.8286 -2346.0522 -437.1197 85.3587 -9.3320 -18.5422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:23,22,16,19,11,18,21,10,15,9,12,13,8,14,20,7,17,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;;s5s8;s13;s13;s3s15;s14s16;s13;s4s17;s19s20;s3;s4;s9;s10;s11;s12;s12;s15;s16;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403218 0.000000 8.548969 10.606626 0.000000 10.996853 12.825028 2.934803 0.000000 6.173717 6.424770 7.656055 8.544234 0.000000 1.419144 2.321981 8.311059 10.504803 4.821401 0.000000 2.323824 1.410703 9.606837 11.663391 5.017635 1.412225 0.000000 3.772311 4.200578 7.587073 9.238504 2.410335 2.411645 2.804173 0.000000 2.520026 3.644419 7.176625 9.214940 3.724757 1.392464 2.457006 1.432601 0.000000 3.650801 2.522163 9.947089 11.718486 4.206020 2.455172 1.399539 2.485721 2.891603 0.000000 4.181229 3.749307 8.997831 10.550991 2.792253 2.776572 2.395215 1.423256 2.470632 1.414437 0.000000 1.485758 1.491591 10.034210 12.469299 7.058142 2.315003 2.313095 4.672220 3.679641 3.686706 4.651026 0.000000 7.637111 9.053758 3.741078 4.265404 4.294502 6.806200 7.765168 5.129185 5.424074 7.607926 6.359883 9.008937 0.000000 5.093575 5.705371 6.837984 8.114948 1.279188 3.821592 4.306425 1.504928 2.582994 3.825628 2.498522 6.124271 3.881712 0.000000 7.353771 9.080885 2.420657 3.759470 5.276453 6.765767 7.907011 5.538116 5.461111 7.999330 6.897113 8.802880 1.425359 4.569418 0.000000 6.791779 7.928483 4.963177 5.728047 2.834877 5.780779 6.582200 3.839370 4.391442 6.279190 4.977401 8.064461 1.464459 2.479403 2.542709 0.000000 8.511184 10.363538 1.415945 2.491172 6.624101 8.042353 9.235486 6.932338 6.780242 9.383566 8.298570 9.983939 2.464766 5.967463 1.403658 3.823264 0.000000 5.435144 6.578021 5.360345 6.694680 2.405517 4.410275 5.251472 2.582961 3.020381 5.065212 3.856333 6.693901 2.547131 1.485147 3.088994 1.371540 4.490012 0.000000 9.039009 10.367326 4.238100 3.714229 5.064866 8.157757 9.043966 6.324518 6.767258 8.764586 7.447407 10.391055 1.426050 4.951144 2.444039 2.487442 2.822617 3.793693 0.000000 9.789551 11.526693 2.485563 1.407336 7.143346 9.213811 10.331564 7.855972 7.895984 10.339677 9.154838 11.246335 2.858845 6.710435 2.455382 4.322285 1.430951 5.299367 2.447047 0.000000 10.008789 11.512741 3.760025 2.417851 6.459221 9.249204 10.230760 7.579577 7.875278 10.048383 8.765322 11.414359 2.467055 6.268014 2.822717 3.789053 2.451957 5.004769 1.407089 1.412631 0.000000 9.346624 11.425189 1.483260 3.156691 8.575930 9.169057 10.464147 8.510306 8.079726 10.828074 9.902121 10.814944 4.686524 7.779548 3.466450 5.913541 2.434701 6.329189 5.035237 3.115342 4.399451 0.000000 11.264218 13.209931 3.067496 1.484847 9.341415 10.897519 12.117076 9.832551 9.669918 12.280568 11.181801 12.740647 5.108556 8.814357 4.403769 6.536726 3.096810 7.372358 4.736878 2.449350 3.544587 3.483031 0.000000 2.805075 4.476897 6.175915 8.360340 4.130738 2.156421 3.439253 2.222001 1.091527 3.982621 3.477318 4.195432 4.832692 2.866097 4.639724 4.041631 5.891850 2.727540 6.234459 7.089222 7.219888 7.086880 8.751303 0.000000 4.501743 2.836793 11.012322 12.711596 4.853995 3.449820 2.178568 3.480864 3.984157 1.092590 2.197326 4.230152 8.548268 4.695833 9.017538 7.174448 10.410314 6.025910 9.643993 11.322486 10.961778 11.886210 13.300881 5.075052 0.000000 5.275401 4.683609 9.435861 10.718207 2.387730 3.869970 3.400951 2.154152 3.442445 2.185038 1.094246 5.696110 6.459317 2.632434 7.199449 5.009943 8.598518 4.112655 7.387743 9.311071 8.760249 10.338650 11.429314 4.362888 2.549292 0.000000 2.122553 2.122055 10.455051 12.916548 7.685723 3.027868 3.023368 5.329538 4.325433 4.328872 5.307283 1.103836 9.552383 6.754794 9.308862 8.644033 10.453107 7.288756 10.930489 11.720458 11.923650 11.313640 13.076409 4.767436 4.798190 6.330807 0.000000 2.121422 2.121699 10.425712 12.943928 7.752030 3.059988 3.055551 5.378839 4.366133 4.370121 5.356917 1.102843 9.588747 6.808493 9.313435 8.690960 10.453786 7.327770 10.983276 11.750609 11.972983 11.079368 13.247815 4.804963 4.835199 6.383831 1.841022 0.000000 6.385043 8.234503 2.593541 4.628275 5.215222 5.915076 7.136422 4.997073 4.683734 7.381471 6.405064 7.852756 2.203329 4.289389 1.094667 2.813383 2.140860 2.839812 3.451297 3.430921 3.916666 3.624154 5.106230 3.764190 8.436820 6.858299 8.354624 8.329937 0.000000 7.448780 8.307571 5.898467 6.261086 2.431677 6.307615 6.915505 4.111434 4.957382 6.392566 5.008196 8.621316 2.190577 2.614210 3.497552 1.100384 4.655009 2.096698 2.656744 4.890515 4.062159 6.802292 7.154689 4.811163 7.174353 4.799331 9.214059 9.276105 3.893950 0.000000 4.808083 6.297596 4.809236 6.587367 3.370719 4.008160 5.082664 2.780554 2.655449 5.193435 4.189783 6.178076 2.833385 2.232192 2.833583 2.145744 4.197111 1.094346 4.233157 5.249484 5.249289 5.784544 7.135544 2.004745 6.235972 4.688574 6.747283 6.766472 2.218948 3.085228 0.000000 9.465139 10.573349 5.333968 4.587175 4.781511 8.459438 9.204263 6.415406 7.072182 8.760082 7.385382 10.746243 2.181090 4.949016 3.438044 2.684216 3.918564 4.054877 1.095976 3.437379 2.170572 6.096584 5.634524 6.691192 9.556156 7.165612 11.302384 11.371453 4.364319 2.382357 4.725209 0.000000 11.067058 12.510780 4.636447 2.604692 7.188485 10.268875 11.205656 8.506334 8.886317 10.951075 9.632043 12.459396 3.465891 7.137172 3.916748 4.673545 3.434527 5.957886 2.187625 2.156136 1.094300 5.130307 3.741939 8.270153 11.827824 9.541771 12.967607 13.029862 5.010393 4.757341 6.286082 2.522454 0.000000 10.341613 12.361882 2.144808 2.481228 9.060883 10.084782 11.345638 9.245387 8.935802 11.621089 10.617969 11.813780 4.973359 8.382764 3.948766 6.314858 2.716126 6.926432 5.007769 2.850884 4.116138 1.105326 2.956659 7.977737 12.662017 10.969110 12.324034 12.099403 4.359226 7.090813 6.516333 6.018428 4.644741 0.000000 8.921096 10.932485 2.132252 3.826499 8.168764 8.716619 9.974908 8.060555 7.648102 10.322708 9.416717 10.363482 4.565669 7.370484 3.426533 5.649108 2.743589 5.983644 5.031555 3.532426 4.608806 1.106243 4.430023 6.700937 11.362895 9.852645 10.950697 10.557674 3.469957 6.530173 5.446901 6.039733 5.393091 1.809370 0.000000 9.525840 11.715245 2.068500 3.947069 9.389192 9.508361 10.852712 9.102885 8.520929 11.339325 10.508178 10.977422 5.618946 8.505267 4.305311 6.789739 3.329237 7.069435 6.053439 4.069548 5.411706 1.100411 3.923105 7.481242 12.414193 11.027945 11.420973 11.194893 4.273029 7.733461 6.403227 7.130467 6.125460 1.812656 1.807085 0.000000 11.387609 13.257325 3.708894 2.128607 9.222967 10.965381 12.141135 9.817531 9.725948 12.249237 11.128377 12.842697 5.143634 8.764503 4.625261 6.502759 3.506896 7.379161 4.683277 2.775879 3.565736 4.411260 1.105862 8.854031 13.245869 11.330821 13.120746 13.430054 5.372447 7.039797 7.223090 5.478431 3.667448 3.990877 5.323197 4.863883 0.000000 12.261183 14.243319 3.878259 2.066788 10.374706 11.929871 13.163680 10.889281 10.712225 13.340570 12.241609 13.742082 6.111415 9.864481 5.410449 7.558296 4.055206 8.417629 5.646890 3.332166 4.357720 3.949575 1.100186 9.778905 14.363605 12.483712 14.082725 14.215625 6.099763 8.147207 8.175280 6.496352 4.363725 3.220393 4.917959 4.249116 1.806996 0.000000 10.554348 12.598625 2.352334 2.145727 9.233793 10.302217 11.576674 9.453796 9.141996 11.854832 10.840043 12.031563 5.074711 8.569950 4.112067 6.450736 2.820002 7.104113 5.013271 2.722712 4.015109 2.887111 1.103844 8.166898 12.902915 11.187981 12.337578 12.508912 4.607388 7.205704 6.713065 6.010380 4.459241 2.663770 3.925802 3.131074 1.809298 1.815127 0.000000 0.5519033 0.0846491 0.0746256 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= 249 249 249 249 249 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 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 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= 14535 NPrTT= 75222 LenC2= 11151 LenP2D= 34919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.46D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1069.87428890596 -1069.88403169337 -0.009742787409 -1070.07636174066 -0.192330047290 -1070.15952626893 -0.083164528266 -1070.18363647292 -0.024110203991 -1070.18764756194 -0.004011089025 -1070.18809205131 -0.000444489365 -1070.18814525090 -0.000053199591 -1070.18815333446 -0.000008083556 -1070.18824084209 -0.000087507632 -1070.18824089930 -0.000000057209 -1070.18824114676 -0.000000247467 -1070.18824130379 -0.000000157027 -1070.18824132073 -0.000000016943 -1070.18824132215 -0.000000001420 -1070.18824132223 -0.000000000082 -1070.18824132220 0.000000000034 -1070.18824132 17 1.066372496994e+03 -5.957963516346e+03 2.092300044553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.94508961e-01 -1.62193797e+00 1.67858179e-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 8 8 8 8 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 -0.007455758 -0.011839487 -0.006680242 0.016608224 -0.001552682 0.004424468 -0.000278754 -0.004405903 -0.009280605 -0.003532961 -0.001014014 0.008535582 0.004026842 0.081109262 -0.011283403 0.012922913 0.009358069 0.006974622 -0.017444332 -0.006543705 -0.007281703 -0.013295895 0.002227418 -0.001956922 -0.004999997 0.000228452 0.001849930 -0.000093324 0.009913453 0.002985524 0.011009084 0.011536389 0.005519526 0.003878602 -0.006086755 -0.001304245 0.013609918 0.008038807 -0.001614535 -0.000938629 -0.068297738 0.010316908 -0.001941744 -0.001179509 0.001546403 -0.025446049 0.007539760 -0.003989307 0.008660542 0.003920439 -0.006436811 0.021093846 -0.007132935 0.000409367 -0.002550636 0.009535720 -0.002542115 0.001029217 0.008132642 0.006989510 -0.000068828 0.003737388 0.002367027 -0.002074712 -0.009844522 -0.005265830 -0.009478355 -0.005235937 0.004698241 -0.002678810 -0.001681712 -0.001502050 0.003637552 0.000847070 0.001632385 -0.002241837 -0.000306800 -0.000754119 0.003733739 -0.006767461 -0.000246782 0.004151704 -0.006119845 -0.002102483 0.000901637 -0.002248166 -0.001666365 0.004668487 0.000608527 0.003287972 -0.002977349 -0.004670423 0.000952385 0.001568281 0.003330806 -0.000390332 -0.002922998 -0.000014653 0.000788749 -0.004673428 -0.000330993 0.004838915 0.003421402 -0.001612693 0.008020802 -0.002554440 -0.006421133 0.006652837 -0.002683450 0.002063150 -0.008006024 -0.005432123 -0.004657492 -0.006336175 0.000842419 -0.004162796 -0.004151105 0.081109262 0.011828952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1070.20942980617 -1070.20948883380 -0.000059027629 -1070.20954457226 -0.000055738455 -1070.20954383135 0.000000740911 -1070.20954498973 -0.000001158380 -1070.20954506208 -0.000000072352 -1070.20954512961 -0.000000067533 -1070.20954513507 -0.000000005459 -1070.20954513572 -0.000000000651 -1070.20954513581 -0.000000000094 -1070.20954513584 -0.000000000026 -1070.20954514 11 1.065166281769e+03 -5.896396750393e+03 2.062310442025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823771 -18.819609 -18.794274 -18.790604 -18.735652 -10.027249 -9.983381 -9.979842 -9.978741 -9.975200 -9.972505 -9.949110 -9.948739 -9.929356 -9.926677 -9.923722 -9.923715 -9.920913 -9.919063 -9.919042 -9.917948 -9.913582 -9.908367 -1.039578 -0.975396 -0.956446 -0.954980 -0.928925 -0.797318 -0.792360 -0.732264 -0.710758 -0.699056 -0.695114 -0.681159 -0.643028 -0.634741 -0.626866 -0.594665 -0.577468 -0.570407 -0.554766 -0.528858 -0.497398 -0.480155 -0.471228 -0.470065 -0.468764 -0.465856 -0.448653 -0.440176 -0.422228 -0.419933 -0.413923 -0.408997 -0.407903 -0.396616 -0.388598 -0.387692 -0.373962 -0.372882 -0.366927 -0.358618 -0.350050 -0.342681 -0.335952 -0.334953 -0.328262 -0.325362 -0.324795 -0.312309 -0.309252 -0.303708 -0.279783 -0.271206 -0.249351 -0.234917 -0.232792 -0.219722 -0.200862 -0.195364 -0.193672 -0.109640 -0.060561 -0.047814 -0.042478 -0.008791 0.016541 0.023439 0.040263 0.041763 0.046674 0.058351 0.080771 0.090975 0.092646 0.099518 0.106337 0.114552 0.121377 0.127225 0.130316 0.138573 0.144299 0.151511 0.156060 0.157685 0.161824 0.169371 0.170260 0.173754 0.176521 0.177960 0.188092 0.201313 0.207937 0.212787 0.218471 0.222643 0.224740 0.234968 0.235533 0.241021 0.247486 0.253652 0.258785 0.264892 0.272280 0.275547 0.277417 0.282708 0.287920 0.290932 0.297093 0.305655 0.314187 0.315590 0.319863 0.327146 0.333521 0.340066 0.344650 0.348911 0.355293 0.363065 0.365193 0.367686 0.374766 0.378123 0.385359 0.387865 0.395954 0.402559 0.407454 0.411081 0.419013 0.422257 0.426541 0.430407 0.435742 0.447123 0.449360 0.471363 0.490279 0.491264 0.496402 0.505615 0.514592 0.516698 0.520997 0.532066 0.546671 0.565629 0.579477 0.585950 0.591125 0.605759 0.606898 0.632323 0.640302 0.667161 0.681348 0.686563 0.725396 0.737321 0.743131 0.747583 0.773178 0.780553 0.802057 0.805805 0.807030 0.817514 0.824344 0.829606 0.842589 0.864032 0.878410 0.895453 0.905848 0.917744 0.927025 0.939005 0.948101 0.954614 0.958192 0.981028 0.984918 1.005035 1.019773 1.034075 1.048441 1.059082 1.064385 1.067933 1.086043 1.099115 1.113518 1.123054 1.131007 1.132579 1.155282 1.168141 1.175356 1.191058 1.201587 1.211870 1.230147 1.259409 1.318307 1.378345 1.427153 1.439155 1.505584 1.679794 1.711258 1.735917 1.745371 1.753184 22.241301 22.376202 22.444325 22.485144 22.502600 22.507140 22.527497 22.548350 22.561756 22.581410 22.603790 22.639624 22.693190 22.703053 22.712645 22.756955 22.774706 22.795925 41.519067 41.529238 41.538434 41.554806 41.566448 29.116279 29.116405 29.117389 29.117564 29.117507 15.959637 15.953731 15.953350 15.955767 15.955843 15.955323 15.958537 15.958472 15.954526 15.953661 15.954189 15.954667 15.953529 15.952677 15.954709 15.954049 15.954695 15.952862 2.309599 2.438193 2.816414 2.620096 2.582326 1.590070 1.554373 1.645089 1.741577 1.693030 1.674302 1.708104 1.666240 1.731046 1.673485 1.751908 1.607771 1.586424 1.686264 1.702760 1.609104 1.458193 1.246493 1.378475 1.505167 1.570982 1.628929 1.433824 1.623300 1.265786 1.377426 1.475430 1.257309 1.272008 1.322548 1.222623 1.696361 1.096764 1.693059 1.431782 1.269706 1.383416 1.629648 1.540889 2.358183 1.902976 1.971544 1.734557 1.662620 1.682999 1.566419 1.868716 1.648753 1.843597 1.465076 1.955804 1.669130 2.338532 1.970576 1.676438 1.576850 1.520032 1.590093 1.774411 2.158521 1.979009 1.846327 2.413027 1.957468 1.858016 1.627955 1.381814 1.317770 1.397824 1.671212 1.914916 1.342135 1.420994 1.321287 1.462387 1.274724 1.162035 1.321801 1.476117 1.652738 1.505214 1.664878 1.254086 1.564458 2.342968 1.785233 1.721423 1.388189 1.861415 1.439680 1.185722 1.016766 1.576790 1.587210 1.695486 1.470801 1.730527 1.368291 1.379907 1.312456 1.533250 1.446681 1.661380 1.725304 1.839476 1.757171 1.709428 1.645520 1.736221 1.280379 1.868266 1.765812 1.671136 1.721066 2.055718 1.840192 1.955479 2.031234 1.692030 1.979873 1.662314 1.992720 1.574967 1.823998 2.087398 1.573137 2.007079 2.109553 2.197980 1.516671 1.481947 1.647601 2.260415 2.413797 1.948267 1.682597 2.046988 1.808746 1.673229 2.241064 1.870085 1.795609 2.112297 2.273628 2.766192 2.460362 2.670408 2.171072 3.369304 2.899743 2.257964 2.423784 2.587125 2.379385 2.354669 2.444814 2.351721 2.671667 2.384789 2.347688 2.683314 2.674631 2.536143 2.638198 2.630576 2.632966 2.764381 2.496036 2.583006 2.970357 2.674246 2.853283 2.857270 2.914317 2.775894 2.810331 2.721598 2.685545 2.909766 2.887930 2.836101 2.945547 2.926561 2.826420 2.893667 2.692059 2.616505 2.809096 2.808545 2.848361 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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0.167299 0.350351 -0.453558 -0.332958 -0.359814 -0.203197 0.550121 0.081001 -0.512385 -0.299607 0.209077 -0.294915 -0.413555 0.187771 -0.352861 -0.530158 -0.529602 0.243848 0.255591 0.286354 0.240114 0.241373 0.249952 0.275208 0.207157 0.243784 0.254677 0.250788 0.226659 0.233439 0.227426 0.232658 0.259765 0.00000 -6.13258862e-01 -1.66360999e+00 -2.10861147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5587 -4.2285 -0.5360 4.5384 -103.4293 -129.7493 -134.2652 -5.4381 1.0781 -2.4398 19.0520 -7.2680 -11.7840 -5.4381 1.0781 -2.4398 -4.6311 -40.1333 -19.4419 -8.6874 -100.5129 -57.3461 -5.2971 -12.1369 3.2765 15.2720 -13864.6948 -2252.8295 -319.5165 -86.3809 344.2174 -221.0345 -121.0391 78.3146 -89.2149 -2278.0638 -2475.0619 -427.3340 31.0372 -44.9721 -30.8110 0 -1070.2095451 5.934E-9 5.367E-5 14.1646604,-5.4035645,-8.7610958,-4.0431118,0.8015653,-1.8139677 C01 [X(C18H16O5)] -0.6132589 -1.66361 -0.2108611 @ 0.000045524 -0.000172441 0.000020506 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-0.000004280 -0.000039120 -0.000008092 0.000011919 -0.000005525 -0.000030782 0.000009348 0.000008571 0.000018475 0.000020648 -0.000013289 -0.000005908 0.000002469 -0.000006286 -0.000016836 -0.000007054 0.000011346 -0.000019452 0.000019069 -0.000013853 -0.000000852 -0.000002937 -0.000004874 0.000003902 0.000013950 0.000013815 -0.000023561 -0.000009029 0.000009834 0.000006292 -0.000007280 -0.000000163 -0.000002937 -0.000025127 296.1895999999998 AuxInfo=1/0/N:23,22,16,19,11,18,21,10,15,9,12,13,8,14,20,7,17,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;;s5s8;s13;s13;s3s15;s14s16;s13;s4s17;s19s20;s3;s4;s9;s10;s11;s12;s12;s15;s16;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000291421 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:23,22,16,19,11,18,21,10,15,9,12,13,8,14,20,7,17,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;;s5s8;s13;s13;s3s15;s14s16;s13;s4s17;s19s20;s3;s4;s9;s10;s11;s12;s12;s15;s16;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15584.inp" -scrdir="/scratch/" chk=000291421-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 000291421 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000059 0.107247 0.024344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.828097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.7104823690 262 616 262 82 82 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 0 296.1895999999998 AuxInfo=1/0/N:23,22,16,19,11,18,21,10,15,9,12,13,8,14,20,7,17,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;;s5s8;s13;s13;s3s15;s14s16;s13;s4s17;s19s20;s3;s4;s9;s10;s11;s12;s12;s15;s16;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403219 0.000000 8.548969 10.606626 0.000000 10.996853 12.825028 2.934803 0.000000 6.173717 6.424770 7.656055 8.544234 0.000000 1.419144 2.321980 8.311059 10.504803 4.821401 0.000000 2.323824 1.410703 9.606837 11.663391 5.017635 1.412225 0.000000 3.772310 4.200578 7.587073 9.238504 2.410336 2.411644 2.804172 0.000000 2.520026 3.644419 7.176626 9.214940 3.724757 1.392464 2.457005 1.432601 0.000000 3.650802 2.522163 9.947089 11.718485 4.206020 2.455172 1.399539 2.485720 2.891602 0.000000 4.181229 3.749307 8.997831 10.550991 2.792253 2.776572 2.395215 1.423257 2.470632 1.414436 0.000000 1.485758 1.491592 10.034210 12.469298 7.058141 2.315003 2.313095 4.672220 3.679641 3.686707 4.651026 0.000000 7.637111 9.053758 3.741078 4.265404 4.294502 6.806200 7.765167 5.129185 5.424075 7.607926 6.359883 9.008937 0.000000 5.093575 5.705371 6.837984 8.114948 1.279188 3.821592 4.306425 1.504928 2.582994 3.825627 2.498522 6.124271 3.881712 0.000000 7.353771 9.080885 2.420657 3.759469 5.276454 6.765767 7.907011 5.538117 5.461112 7.999330 6.897114 8.802880 1.425359 4.569418 0.000000 6.791779 7.928483 4.963178 5.728047 2.834877 5.780779 6.582200 3.839371 4.391442 6.279190 4.977401 8.064461 1.464458 2.479403 2.542709 0.000000 8.511184 10.363539 1.415945 2.491171 6.624102 8.042354 9.235487 6.932338 6.780242 9.383566 8.298571 9.983939 2.464767 5.967464 1.403658 3.823264 0.000000 5.435144 6.578022 5.360345 6.694679 2.405518 4.410275 5.251472 2.582962 3.020382 5.065212 3.856334 6.693901 2.547131 1.485148 3.088994 1.371540 4.490012 0.000000 9.039009 10.367326 4.238101 3.714229 5.064867 8.157758 9.043966 6.324518 6.767259 8.764586 7.447407 10.391055 1.426051 4.951144 2.444039 2.487442 2.822617 3.793693 0.000000 9.789551 11.526693 2.485563 1.407336 7.143346 9.213811 10.331563 7.855972 7.895984 10.339677 9.154838 11.246334 2.858845 6.710434 2.455381 4.322285 1.430950 5.299367 2.447047 0.000000 10.008789 11.512741 3.760025 2.417851 6.459221 9.249205 10.230760 7.579577 7.875279 10.048383 8.765322 11.414359 2.467055 6.268015 2.822717 3.789053 2.451957 5.004769 1.407089 1.412631 0.000000 9.346624 11.425189 1.483260 3.156691 8.575930 9.169057 10.464147 8.510306 8.079726 10.828074 9.902121 10.814943 4.686525 7.779548 3.466449 5.913541 2.434701 6.329188 5.035237 3.115342 4.399451 0.000000 11.264218 13.209931 3.067496 1.484846 9.341415 10.897519 12.117076 9.832551 9.669919 12.280568 11.181801 12.740646 5.108557 8.814357 4.403768 6.536726 3.096810 7.372358 4.736878 2.449350 3.544586 3.483030 0.000000 2.805075 4.476896 6.175915 8.360340 4.130738 2.156421 3.439253 2.222001 1.091528 3.982621 3.477319 4.195431 4.832692 2.866097 4.639724 4.041631 5.891851 2.727540 6.234459 7.089221 7.219889 7.086880 8.751303 0.000000 4.501744 2.836793 11.012322 12.711595 4.853994 3.449820 2.178568 3.480863 3.984157 1.092591 2.197326 4.230152 8.548267 4.695832 9.017539 7.174448 10.410314 6.025910 9.643993 11.322485 10.961778 11.886210 13.300881 5.075052 0.000000 5.275401 4.683609 9.435861 10.718207 2.387730 3.869970 3.400951 2.154153 3.442444 2.185038 1.094246 5.696110 6.459317 2.632433 7.199449 5.009944 8.598519 4.112655 7.387744 9.311071 8.760250 10.338650 11.429314 4.362888 2.549292 0.000000 2.122554 2.122055 10.455052 12.916548 7.685723 3.027868 3.023368 5.329538 4.325433 4.328872 5.307283 1.103836 9.552383 6.754794 9.308863 8.644034 10.453107 7.288756 10.930489 11.720458 11.923651 11.313640 13.076409 4.767436 4.798190 6.330807 0.000000 2.121423 2.121699 10.425712 12.943928 7.752030 3.059988 3.055550 5.378839 4.366133 4.370121 5.356917 1.102843 9.588747 6.808493 9.313436 8.690961 10.453786 7.327770 10.983277 11.750609 11.972984 11.079368 13.247815 4.804963 4.835199 6.383831 1.841022 0.000000 6.385043 8.234503 2.593541 4.628275 5.215222 5.915076 7.136421 4.997073 4.683734 7.381470 6.405064 7.852755 2.203329 4.289390 1.094668 2.813383 2.140861 2.839811 3.451297 3.430921 3.916666 3.624154 5.106229 3.764190 8.436820 6.858300 8.354624 8.329937 0.000000 7.448780 8.307572 5.898467 6.261085 2.431678 6.307615 6.915506 4.111435 4.957383 6.392566 5.008197 8.621316 2.190577 2.614211 3.497552 1.100384 4.655009 2.096698 2.656744 4.890514 4.062158 6.802292 7.154689 4.811164 7.174353 4.799331 9.214059 9.276106 3.893951 0.000000 4.808083 6.297596 4.809235 6.587366 3.370720 4.008160 5.082664 2.780554 2.655449 5.193434 4.189783 6.178076 2.833385 2.232193 2.833583 2.145744 4.197111 1.094347 4.233158 5.249483 5.249289 5.784543 7.135543 2.004746 6.235972 4.688574 6.747283 6.766472 2.218948 3.085229 0.000000 9.465138 10.573348 5.333968 4.587175 4.781511 8.459437 9.204262 6.415406 7.072182 8.760081 7.385381 10.746242 2.181089 4.949015 3.438044 2.684215 3.918564 4.054876 1.095976 3.437378 2.170572 6.096583 5.634524 6.691192 9.556156 7.165612 11.302383 11.371453 4.364319 2.382356 4.725208 0.000000 11.067058 12.510780 4.636447 2.604692 7.188485 10.268875 11.205656 8.506335 8.886318 10.951075 9.632044 12.459395 3.465891 7.137172 3.916748 4.673544 3.434527 5.957885 2.187625 2.156135 1.094300 5.130306 3.741939 8.270153 11.827824 9.541771 12.967607 13.029862 5.010393 4.757341 6.286082 2.522455 0.000000 10.341613 12.361882 2.144808 2.481228 9.060883 10.084782 11.345638 9.245387 8.935803 11.621089 10.617969 11.813780 4.973360 8.382764 3.948765 6.314857 2.716126 6.926432 5.007769 2.850884 4.116138 1.105327 2.956659 7.977737 12.662017 10.969110 12.324034 12.099403 4.359226 7.090813 6.516333 6.018428 4.644741 0.000000 8.921095 10.932485 2.132252 3.826499 8.168764 8.716618 9.974908 8.060554 7.648102 10.322708 9.416717 10.363481 4.565670 7.370484 3.426533 5.649108 2.743589 5.983644 5.031556 3.532426 4.608807 1.106243 4.430023 6.700937 11.362895 9.852645 10.950697 10.557674 3.469957 6.530173 5.446900 6.039733 5.393092 1.809371 0.000000 9.525840 11.715245 2.068500 3.947068 9.389192 9.508361 10.852712 9.102886 8.520929 11.339325 10.508179 10.977422 5.618946 8.505267 4.305310 6.789738 3.329237 7.069434 6.053439 4.069548 5.411706 1.100411 3.923105 7.481242 12.414193 11.027945 11.420973 11.194894 4.273029 7.733461 6.403226 7.130467 6.125459 1.812656 1.807084 0.000000 11.387608 13.257325 3.708893 2.128606 9.222967 10.965380 12.141134 9.817531 9.725948 12.249236 11.128377 12.842696 5.143634 8.764503 4.625260 6.502759 3.506895 7.379160 4.683277 2.775879 3.565736 4.411259 1.105862 8.854030 13.245869 11.330821 13.120746 13.430054 5.372447 7.039796 7.223089 5.478431 3.667447 3.990877 5.323196 4.863883 0.000000 12.261183 14.243320 3.878259 2.066788 10.374706 11.929871 13.163681 10.889282 10.712226 13.340570 12.241609 13.742082 6.111416 9.864481 5.410449 7.558296 4.055206 8.417629 5.646890 3.332166 4.357720 3.949575 1.100186 9.778906 14.363606 12.483712 14.082726 14.215626 6.099764 8.147206 8.175280 6.496352 4.363724 3.220394 4.917960 4.249116 1.806996 0.000000 10.554348 12.598625 2.352333 2.145727 9.233794 10.302217 11.576674 9.453796 9.141997 11.854832 10.840044 12.031563 5.074711 8.569950 4.112067 6.450736 2.820002 7.104113 5.013271 2.722712 4.015109 2.887111 1.103844 8.166898 12.902915 11.187981 12.337578 12.508912 4.607388 7.205704 6.713065 6.010380 4.459240 2.663771 3.925802 3.131074 1.809298 1.815127 0.000000 C18H16O5 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 0 296.1895999999998 AuxInfo=1/0/N:23,22,16,19,11,18,21,10,15,9,12,13,8,14,20,7,17,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:39OOOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;;s5s8;s13;s13;s3s15;s14s16;s13;s4s17;s19s20;s3;s4;s9;s10;s11;s12;s12;s15;s16;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5519033 0.0846491 0.0746256 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= 75222 LenC2= 11151 LenP2D= 34919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.46D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1069.90910693016 -1069.46521963529 0.443887294876 -1069.72254739285 -0.257327757567 -1070.00525678830 -0.282709395451 -1070.18307180489 -0.177815016583 -1070.20403039898 -0.020958594090 -1070.20790768116 -0.003877282181 -1070.20932059269 -0.001412911532 -1070.20952239935 -0.000201806659 -1070.20953948425 -0.000017084905 -1070.20956672435 -0.000027240099 -1070.20956531415 0.000001410204 -1070.20956720018 -0.000001886027 -1070.20956728948 -0.000000089301 -1070.20956735022 -0.000000060739 -1070.20956736072 -0.000000010507 -1070.20956736129 -0.000000000566 -1070.20956736133 -0.000000000041 -1070.20956736132 0.000000000011 -1070.20956736 19 1.065166171939e+03 -5.896396431621e+03 2.062310209952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629179. 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= 34453 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= 1.48D-14 1.00D-09 XBig12= 1.58D+03 2.78D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.51D+02 3.73D+00. 117 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.36D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.45D-03 3.73D-03. 91 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.78D-07 4.35D-05. 16 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.93D-11 3.12D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.17D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 577 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.325 -4.906 238.716 -5.684 -2.580 102.171 814.952 -11.156 515.657 -7.625 -15.442 155.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3223S 2018-04-11T06:58:18.000+02:00 -18.82378 -18.81962 -18.79428 -18.79060 -18.73565 -10.02726 -9.98338 -9.97984 -9.97874 -9.97520 -9.97250 -9.94911 -9.94874 -9.92936 -9.92667 -9.92372 -9.92371 -9.92092 -9.91906 -9.91904 -9.91795 -9.91358 -9.90838 -1.03958 -0.97540 -0.95645 -0.95498 -0.92892 -0.79732 -0.79236 -0.73227 -0.71076 -0.69906 -0.69511 -0.68116 -0.64303 -0.63474 -0.62687 -0.59467 -0.57747 -0.57041 -0.55477 -0.52886 -0.49740 -0.48016 -0.47123 -0.47007 -0.46877 -0.46586 -0.44865 -0.44018 -0.42223 -0.41993 -0.41392 -0.40900 -0.40790 -0.39662 -0.38860 -0.38770 -0.37396 -0.37288 -0.36693 -0.35862 -0.35005 -0.34268 -0.33595 -0.33495 -0.32827 -0.32536 -0.32480 -0.31231 -0.30925 -0.30371 -0.27978 -0.27121 -0.24935 -0.23492 -0.23279 -0.21972 -0.20087 -0.19536 -0.19367 -0.10964 -0.06056 -0.04782 -0.04248 -0.00879 0.01654 0.02343 0.04025 0.04174 0.04667 0.05836 0.08077 0.09097 0.09264 0.09951 0.10633 0.11454 0.12137 0.12722 0.13031 0.13857 0.14430 0.15151 0.15605 0.15768 0.16182 0.16936 0.17026 0.17376 0.17651 0.17796 0.18809 0.20131 0.20793 0.21279 0.21845 0.22263 0.22468 0.23496 0.23552 0.24100 0.24748 0.25364 0.25873 0.26487 0.27224 0.27553 0.27741 0.28270 0.28791 0.29092 0.29708 0.30565 0.31417 0.31558 0.31986 0.32714 0.33352 0.34006 0.34466 0.34891 0.35528 0.36306 0.36518 0.36767 0.37477 0.37811 0.38535 0.38786 0.39594 0.40254 0.40744 0.41109 0.41900 0.42225 0.42653 0.43042 0.43573 0.44712 0.44937 0.47135 0.49026 0.49125 0.49641 0.50561 0.51458 0.51670 0.52100 0.53206 0.54668 0.56564 0.57948 0.58596 0.59113 0.60576 0.60690 0.63238 0.64032 0.66714 0.68135 0.68656 0.72540 0.73733 0.74312 0.74755 0.77318 0.78053 0.80205 0.80578 0.80704 0.81751 0.82434 0.82961 0.84259 0.86403 0.87840 0.89545 0.90583 0.91773 0.92702 0.93900 0.94810 0.95460 0.95817 0.98102 0.98491 1.00502 1.01979 1.03409 1.04842 1.05907 1.06437 1.06793 1.08605 1.09908 1.11349 1.12305 1.13097 1.13258 1.15528 1.16813 1.17534 1.19105 1.20155 1.21186 1.23014 1.25942 1.31830 1.37831 1.42713 1.43913 1.50554 1.67980 1.71127 1.73590 1.74538 1.75319 22.24130 22.37620 22.44432 22.48514 22.50259 22.50714 22.52749 22.54835 22.56176 22.58141 22.60379 22.63962 22.69319 22.70305 22.71264 22.75695 22.77471 22.79592 41.51906 41.52923 41.53843 41.55480 41.56645 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 O O O O 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 -0.267747 -0.255333 -0.305416 -0.291419 -0.254905 0.183199 0.167368 0.350411 -0.453592 -0.333045 -0.359895 -0.203372 0.550107 0.080971 -0.512432 -0.299643 0.209110 -0.294876 -0.413507 0.187557 -0.352811 -0.530142 -0.529671 0.243851 0.255614 0.286386 0.240150 0.241418 0.249957 0.275225 0.207164 0.243807 0.254725 0.250791 0.226645 0.233441 0.227450 0.232669 0.259790 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C C C C C C C C C C C -0.267747 -0.255333 -0.305416 -0.291419 -0.254905 0.183199 0.167368 0.350411 -0.209741 -0.077432 -0.073508 0.278196 0.550107 0.080971 -0.262475 -0.024418 0.209110 -0.087712 -0.169700 0.187557 -0.098086 0.180735 0.190239 0.00000 6.37645276e-01 1.66643170e+00 -7.10993847e-02 4.53324663e+02 -4.90616580e+00 2.38716434e+02 -5.68370905e+00 -2.57951447e+00 1.02170812e+02 -36.4709 -3.8029 0.0003 0.0008 0.0008 2.2794 5.0549 12.5851 24.3282 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 -36.4417 11.3607 24.2646 32.0757 51.4794 87.5336 92.8813 115.2533 126.7679 130.7770 153.6819 156.9202 164.5511 186.5135 194.4613 219.7824 246.1859 264.6743 289.5940 305.5913 349.4572 353.6659 387.3720 412.4292 417.7767 442.3753 478.7866 516.5230 523.4974 555.1027 567.4335 578.1472 630.5950 653.2260 683.0220 702.8444 708.4117 722.8479 735.4767 754.0582 780.4477 807.3353 834.0717 838.8517 842.3477 870.4302 883.7041 887.1830 899.7643 915.3179 944.2488 960.8204 975.8058 978.8995 985.4781 1017.0353 1019.2996 1061.4686 1064.1390 1094.6791 1113.5166 1114.6110 1120.4441 1136.2356 1141.9060 1154.4347 1156.5334 1200.1689 1208.4651 1236.6469 1248.4749 1254.6136 1262.4869 1316.7133 1339.2222 1362.9169 1366.9782 1381.8572 1410.6910 1426.0666 1443.4468 1444.5056 1457.8966 1460.1942 1474.6351 1475.9629 1484.4176 1487.4419 1488.3683 1512.4892 1556.5387 1600.2607 1607.3389 1620.0134 1636.8597 2973.8917 2980.8773 3016.3361 3069.8127 3081.0555 3096.7994 3097.6669 3123.5892 3128.7177 3138.1515 3147.5487 3156.1792 3161.4755 3168.0856 3183.9120 3189.6119 2.2985 4.9486 5.3884 6.2638 4.6302 3.9127 5.3254 3.2062 3.7779 3.8439 1.3212 1.5276 1.5705 6.4373 3.3110 5.5746 4.7766 7.3003 4.0042 7.5207 4.9914 7.6037 6.5239 2.9100 3.8350 5.4477 3.6449 5.1123 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