Gaussian 09 GINC-KIMIK2035 CBGUSER 000078442 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:22,21,16,15,19,20,13,12,17,18,8,9,7,5,4,6,10,14,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s3;s2s3s6;s4;s5;s1s10;s12;s13s15;s10;s14;s17;s18s19;s1;s21;s7;s8;s9;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10560.inp" -scrdir="/scratch/" chk=000078442.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000078442 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 11 10 11 28 5 7 12 8 13 7 9 11 23 9 24 25 14 17 15 26 16 27 18 16 29 30 19 31 20 32 20 33 34 22 35 36 37 38 39 1.3633 1.4257 1.2415 1.4165 1.402 1.0165 1.4153 1.4044 1.4042 1.4044 1.4045 1.3951 1.3918 1.4542 1.0877 1.3952 1.088 1.087 1.3849 1.3853 1.3952 1.0881 1.3952 1.0881 1.3948 1.3917 1.0861 1.0862 1.3948 1.0791 1.3949 1.0867 1.3948 1.0863 1.0862 1.5138 1.0955 1.0972 1.0935 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 10 10 11 5 5 7 4 4 8 7 7 9 4 4 6 5 5 9 6 6 8 3 3 14 2 2 3 4 4 15 5 5 16 1 1 10 12 12 16 13 13 15 10 10 19 14 14 20 17 17 20 18 18 19 1 1 1 22 22 35 21 21 21 37 37 38 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 11 28 28 7 12 12 8 13 13 9 11 11 6 23 23 9 24 24 8 25 25 14 17 17 3 6 6 15 26 26 16 27 27 10 18 18 16 29 29 15 30 30 19 31 31 20 32 32 20 33 33 19 34 34 22 35 36 35 36 36 37 38 39 38 39 39 116.9922 128.5038 113.0414 118.4038 119.2789 119.2824 121.4387 119.2834 119.2644 121.4522 120.0461 119.9774 119.9764 120.6751 117.8081 121.4704 120.6663 120.5275 118.8061 120.0502 121.2023 118.7468 119.9524 118.6327 121.4149 125.0313 119.0798 115.8781 120.6837 120.58 118.7363 120.6862 120.5361 118.7777 121.61 119.0977 119.2923 120.0431 119.9475 120.0094 120.0402 119.9444 120.0154 119.2878 125.4825 115.2297 120.0074 120.8706 119.1199 120.005 120.0871 119.9078 119.9925 120.0076 119.9997 109.015 108.9308 111.0806 109.8744 109.1263 108.8026 110.9781 110.5768 110.6297 108.8457 108.8315 106.8638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 11 11 28 28 10 10 28 28 7 7 12 12 5 5 12 12 5 5 7 7 4 4 13 13 4 4 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 24 24 3 3 17 17 3 3 14 14 4 4 26 26 5 5 27 27 1 1 10 10 12 12 29 29 10 10 31 31 14 14 32 32 17 17 33 33 1 1 1 35 35 35 36 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 14 14 21 21 21 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 10 18 22 35 36 14 17 14 17 2 6 2 6 8 13 8 13 6 23 6 23 15 26 15 26 9 24 9 24 16 27 16 27 4 23 4 23 8 25 8 25 2 3 2 3 6 25 6 25 1 18 1 18 19 31 19 31 16 29 16 29 15 30 15 30 20 32 20 32 13 30 13 30 20 33 20 33 19 34 19 34 18 34 18 34 37 38 39 37 38 39 37 38 39 -119.9504 60.0015 149.3917 -90.7182 29.1092 -179.9576 -0.0004 -2.6294 177.3278 0.003 -178.7814 -177.2017 4.0139 0.0005 -179.9894 179.9889 -0.001 -0.0023 177.5572 -179.9905 -2.4309 0.0049 179.9758 179.9931 -0.0361 0.0109 179.9184 -179.9995 -0.0919 0.0045 179.998 -179.9852 0.0084 -0.0072 -177.4763 -179.9304 2.6005 0.0186 -179.6523 179.9418 0.2709 -151.8687 26.9924 28.208 -152.9309 -0.0205 179.6584 -179.9296 -0.2507 -0.0839 179.9643 179.9601 0.0082 -179.9615 0.0294 -0.0049 179.986 -0.0124 179.9932 -179.9838 0.0218 -0.012 -179.9997 179.9944 0.0067 -179.9566 0.5692 -0.0036 -179.4778 0.0159 -179.9965 -179.9898 -0.0021 -0.0031 179.9725 -179.9949 -0.0193 -0.0042 -179.8796 179.4791 -0.3963 0.0076 179.883 -179.968 -0.0926 179.376 -59.7287 58.4633 60.071 -179.0338 -60.8418 -59.1453 61.7499 179.9419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 234 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= 13861 NPrTT= 71389 LenC2= 11787 LenP2D= 37318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.22D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00420 0.00966 0.01475 0.01517 0.01609 0.01752 0.01918 0.01982 0.01997 0.02002 0.02037 0.02085 0.02090 0.02092 0.02094 0.02101 0.02106 0.02152 0.02158 0.02160 0.02163 0.02164 0.02168 0.02177 0.02181 0.02185 0.02200 0.02225 0.02318 0.02807 0.04606 0.05580 0.05677 0.05768 0.05780 0.11226 0.13342 0.14911 0.15547 0.15729 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16012 0.16030 0.16041 0.16156 0.16224 0.21883 0.22000 0.22033 0.22268 0.22388 0.22682 0.22783 0.23460 0.23924 0.24358 0.24462 0.24748 0.24917 0.25392 0.26048 0.28929 0.31221 0.33910 0.34132 0.34217 0.34233 0.34351 0.34488 0.35036 0.35045 0.35068 0.35096 0.35166 0.35244 0.35257 0.35269 0.35284 0.35446 0.36602 0.37943 0.38484 0.39036 0.41296 0.41923 0.42766 0.43312 0.43712 0.44283 0.44441 0.44908 0.45426 0.45709 0.45784 0.45818 0.46359 0.46425 0.46714 0.47198 0.47498 0.50619 0.51277 0.55077 0.85867 RFO step: Lambda=-7.61294959D-08. 1 2 3 0.00214280 0.00000186 0.00000000 0.00000103 0.00000005 0.00000005 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.66877 2.78770 2.40481 2.67647 2.62968 1.93550 2.73916 2.70688 2.71180 2.71252 2.70833 2.65087 2.71423 2.85082 2.07502 2.62989 2.07181 2.06792 2.70489 2.67474 2.63907 2.07277 2.64044 2.07215 2.66027 2.70621 2.07005 2.07023 2.67249 2.06212 2.67670 2.06694 2.66564 2.06917 2.06951 2.88382 2.09549 2.09557 2.08813 2.08566 2.08518 2.06179 2.23941 1.97788 2.06541 2.07912 2.07675 2.12731 2.07119 2.07713 2.13483 2.08348 2.16234 2.03684 2.11415 2.05273 2.11562 2.11136 2.07467 2.09716 2.10680 2.05098 2.12536 2.01949 2.18419 2.07951 2.15416 2.11635 2.01262 2.10723 2.07622 2.09974 2.10729 2.07510 2.10079 1.98989 2.18321 2.11009 2.09855 2.09829 2.08635 2.09941 2.09770 2.08607 2.08994 2.06961 2.12362 2.08341 2.10880 2.09097 2.10730 2.08017 2.09571 2.09612 2.08531 2.10175 1.86983 1.90322 1.90444 1.94386 1.94438 1.89736 1.91830 1.93437 1.93364 1.88996 1.89126 1.89517 3.12532 -0.01779 -3.12743 -1.02155 1.04856 3.13897 -0.00054 -0.03729 3.10638 0.07236 -3.08135 -3.03306 0.09642 -0.01292 3.13752 3.12565 -0.00710 -0.00078 3.10176 -3.13926 -0.03672 0.00716 -3.13576 -3.13754 0.00273 0.00820 -3.13050 3.14064 0.00194 0.00274 -3.14127 -3.12967 0.00951 0.01910 -3.08202 3.12470 0.02357 -0.02404 3.10804 -3.13218 -0.00011 -2.76331 0.39012 0.34317 -2.78659 0.01028 -3.12139 -3.13425 0.01728 0.00238 -3.13777 -3.14117 0.00187 3.13609 -0.00960 -0.00336 3.13414 -0.00275 3.13996 3.14019 -0.00028 0.00173 3.14081 -3.13741 0.00167 -3.13977 0.00050 0.00021 3.14048 -0.00178 -3.14088 3.13870 -0.00040 0.00282 -3.14133 -3.13455 0.00449 -0.00079 -3.14089 -3.14108 0.00200 -0.00072 3.13936 -3.13973 0.00035 3.13745 -1.05724 1.04781 1.05758 -3.13711 -1.03206 -1.06408 1.02441 3.12946 -0.00004 0.00003 -0.00002 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00007 0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00008 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 -0.00008 -0.00002 0.00000 -0.00001 -0.00002 -0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00005 0.00005 -0.00011 0.00007 -0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00003 0.00007 -0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 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-0.00002 -0.00007 0.00001 -0.00004 0.00035 0.00032 0.00032 0.00048 0.00045 0.00045 0.00036 0.00033 0.00033 -0.00003 0.00005 -0.00001 0.00000 0.00007 0.00001 0.00003 0.00004 0.00001 0.00002 0.00003 0.00003 -0.00004 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00007 -0.00002 0.00005 0.00000 0.00001 0.00000 0.00002 0.00005 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00008 0.00008 0.00010 -0.00018 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00012 0.00010 -0.00001 0.00011 -0.00010 -0.00001 0.00001 -0.00001 0.00001 0.00009 -0.00010 -0.00009 0.00002 0.00007 0.00009 0.00003 -0.00012 -0.00002 0.00004 -0.00003 -0.00002 0.00005 -0.00002 -0.00015 0.00018 -0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00009 -0.00007 -0.00002 0.00017 -0.00016 -0.00005 0.00004 0.00000 0.00004 -0.00006 0.00002 -0.00008 0.00016 -0.00013 0.00006 -0.00003 0.00002 0.00010 -0.00014 0.00005 0.00002 -0.00001 -0.00002 -0.00182 -0.00223 0.00016 0.00028 0.00032 -0.00027 -0.00033 -0.00013 -0.00019 0.00027 0.00000 0.00012 -0.00016 0.00001 0.00002 -0.00001 0.00000 -0.00011 -0.00010 -0.00009 -0.00008 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00003 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00017 0.00014 0.00001 -0.00001 -0.00012 -0.00006 0.00003 0.00009 0.00151 0.00178 0.00136 0.00163 0.00001 -0.00005 0.00008 0.00002 -0.00039 0.00001 -0.00033 0.00007 -0.00002 -0.00008 -0.00008 -0.00014 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00038 0.00037 -0.00006 -0.00007 -0.00001 -0.00003 -0.00001 -0.00002 0.00010 0.00010 0.00015 0.00016 0.00008 -0.00009 0.00008 -0.00008 -0.00010 0.00007 -0.00010 0.00006 0.00039 0.00040 0.00031 0.00021 0.00022 0.00013 0.00016 0.00017 0.00008 0.00004 0.00009 -0.00004 -0.00001 0.00009 0.00000 -0.00005 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00007 -0.00013 -0.00001 0.00001 0.00000 0.00000 -0.00012 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00005 0.00009 0.00013 -0.00022 -0.00004 0.00001 0.00002 0.00005 0.00002 -0.00008 0.00006 -0.00023 0.00017 -0.00003 0.00017 -0.00014 -0.00001 -0.00001 0.00002 -0.00004 0.00011 -0.00007 -0.00002 -0.00005 0.00007 0.00010 0.00003 -0.00013 -0.00003 0.00004 -0.00002 -0.00003 0.00006 -0.00003 -0.00020 0.00021 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00014 -0.00012 -0.00005 0.00022 -0.00017 -0.00005 0.00006 -0.00002 0.00005 -0.00003 -0.00001 -0.00014 0.00005 -0.00007 0.00013 -0.00007 0.00010 0.00011 -0.00018 0.00011 0.00001 -0.00002 -0.00004 -0.00172 -0.00195 -0.00023 -0.00013 -0.00002 -0.00037 -0.00038 -0.00012 -0.00013 0.00051 0.00023 0.00024 -0.00004 -0.00003 -0.00001 -0.00005 -0.00003 -0.00005 -0.00010 -0.00003 -0.00008 0.00003 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00004 0.00013 0.00017 -0.00007 -0.00002 -0.00013 -0.00010 0.00006 0.00009 0.00214 0.00241 0.00194 0.00221 0.00006 0.00002 0.00009 0.00006 -0.00024 -0.00002 -0.00024 -0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00026 0.00039 0.00001 0.00014 -0.00002 -0.00003 -0.00003 -0.00003 0.00011 0.00009 0.00009 0.00006 0.00005 -0.00006 -0.00007 -0.00018 -0.00012 0.00000 -0.00009 0.00002 0.00074 0.00072 0.00062 0.00070 0.00067 0.00058 0.00053 0.00050 0.00041 2.66880 2.78779 2.40477 2.67647 2.62976 1.93549 2.73910 2.70690 2.71179 2.71252 2.70834 2.65089 2.71416 2.85070 2.07502 2.62990 2.07180 2.06792 2.70477 2.67471 2.63909 2.07276 2.64045 2.07215 2.66028 2.70619 2.07006 2.07023 2.67253 2.06209 2.67673 2.06691 2.66564 2.06916 2.06952 2.88382 2.09546 2.09555 2.08813 2.08567 2.08518 2.06184 2.23950 1.97801 2.06519 2.07909 2.07676 2.12733 2.07124 2.07715 2.13476 2.08354 2.16210 2.03701 2.11413 2.05290 2.11548 2.11134 2.07467 2.09717 2.10676 2.05109 2.12530 2.01947 2.18413 2.07958 2.15425 2.11638 2.01249 2.10720 2.07626 2.09973 2.10726 2.07516 2.10076 1.98968 2.18342 2.11008 2.09856 2.09828 2.08635 2.09941 2.09770 2.08607 2.08992 2.06976 2.12350 2.08337 2.10902 2.09080 2.10725 2.08024 2.09569 2.09617 2.08528 2.10174 1.86969 1.90326 1.90436 1.94399 1.94431 1.89746 1.91841 1.93420 1.93374 1.88998 1.89124 1.89513 3.12360 -0.01974 -3.12766 -1.02168 1.04854 3.13860 -0.00092 -0.03741 3.10626 0.07287 -3.08112 -3.03282 0.09638 -0.01295 3.13751 3.12561 -0.00712 -0.00083 3.10166 -3.13929 -0.03680 0.00720 -3.13573 -3.13752 0.00274 0.00822 -3.13051 3.14064 0.00191 0.00274 -3.14125 -3.12965 0.00955 0.01923 -3.08185 3.12463 0.02355 -0.02417 3.10794 -3.13212 -0.00002 -2.76117 0.39252 0.34512 -2.78438 0.01033 -3.12137 -3.13416 0.01733 0.00213 -3.13780 -3.14140 0.00185 3.13605 -0.00961 -0.00340 3.13412 -0.00276 3.13996 3.14018 -0.00028 0.00175 3.14084 -3.13741 0.00168 -3.13951 0.00089 0.00022 3.14063 -0.00180 -3.14090 3.13867 -0.00043 0.00293 -3.14124 -3.13446 0.00455 -0.00074 -3.14095 -3.14116 0.00182 -0.00084 3.13936 -3.13983 0.00037 3.13819 -1.05653 1.04844 1.05828 -3.13644 -1.03148 -1.06356 1.02491 3.12987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.009613 0.002143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.640625e-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 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 11 10 11 28 5 7 12 8 13 7 9 11 23 9 24 25 14 17 15 26 16 27 18 16 29 30 19 31 20 32 20 33 34 22 35 36 37 38 39 1.4122 1.4752 1.2726 1.4163 1.3916 1.0242 1.4495 1.4324 1.435 1.4354 1.4332 1.4028 1.4363 1.5086 1.0981 1.3917 1.0964 1.0943 1.4314 1.4154 1.3965 1.0969 1.3973 1.0965 1.4078 1.4321 1.0954 1.0955 1.4142 1.0912 1.4164 1.0938 1.4106 1.095 1.0951 1.5261 1.1089 1.1089 1.105 1.1037 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 10 10 11 5 5 7 4 4 8 7 7 9 4 4 6 5 5 9 6 6 8 3 3 14 2 2 3 4 4 15 5 5 16 1 1 10 12 12 16 13 13 15 10 10 19 14 14 20 17 17 20 18 18 19 1 1 1 22 22 35 21 21 21 37 37 38 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 11 28 28 7 12 12 8 13 13 9 11 11 6 23 23 9 24 24 8 25 25 14 17 17 3 6 6 15 26 26 16 27 27 10 18 18 16 29 29 15 30 30 19 31 31 20 32 32 20 33 33 19 34 34 22 35 36 35 36 36 37 38 39 38 39 39 118.1319 128.3088 113.324 118.3391 119.1251 118.9887 121.886 118.6703 119.0108 122.3168 119.3747 123.8927 116.7026 121.1321 117.6129 121.2162 120.9717 118.8699 120.1582 120.7108 117.5124 121.7744 115.7082 125.1448 119.1469 123.424 121.2578 115.3144 120.7351 118.9585 120.3063 120.7388 118.8947 120.3663 114.0122 125.0887 120.899 120.2379 120.2232 119.5389 120.2873 120.1894 119.5231 119.7449 118.5801 121.6745 119.3708 120.8253 119.8039 120.7392 119.1851 120.0755 120.0989 119.4797 120.4214 107.1334 109.0463 109.1162 111.3749 111.4048 108.7106 109.9106 110.8314 110.7892 108.2869 108.3612 108.585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 14 14 14 11 11 28 28 10 10 28 28 7 7 12 12 5 5 12 12 5 5 7 7 4 4 13 13 4 4 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 24 24 3 3 17 17 3 3 14 14 4 4 26 26 5 5 27 27 1 1 10 10 12 12 29 29 10 10 31 31 14 14 32 32 17 17 33 33 1 1 1 35 35 35 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 14 14 21 21 21 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 10 18 22 35 36 14 17 14 17 2 6 2 6 8 13 8 13 6 23 6 23 15 26 15 26 9 24 9 24 16 27 16 27 4 23 4 23 8 25 8 25 2 3 2 3 6 25 6 25 1 18 1 18 19 31 19 31 16 29 16 29 15 30 15 30 20 32 20 32 13 30 13 30 20 33 20 33 19 34 19 34 18 34 18 34 37 38 39 37 38 39 37 38 179.0676 -1.0192 -179.1886 -58.5307 60.0783 179.8499 -0.0309 -2.1366 177.9826 4.1459 -176.5483 -173.7815 5.5243 -0.7403 179.7664 179.0867 -0.4065 -0.0445 177.7179 -179.8663 -2.1039 0.4103 -179.6658 -179.7676 0.1562 0.4698 -179.3644 179.9454 0.1112 0.1572 -179.9813 -179.3166 0.5448 1.0946 -176.587 179.0322 1.3506 -1.3771 178.0774 -179.4608 -0.0063 -158.3258 22.352 19.6624 -159.6598 0.5887 -178.8422 -179.5792 0.9898 0.1361 -179.7811 -179.9755 0.1073 179.6848 -0.5498 -0.1922 179.5732 -0.1576 179.9067 179.9196 -0.0161 0.0989 179.9551 -179.7606 0.0957 -179.8958 0.0289 0.0118 179.9365 -0.1018 -179.959 179.8344 -0.0228 0.1616 -179.9848 -179.5963 0.2572 -0.0454 -179.9597 -179.9709 0.1148 -0.0412 179.8722 -179.8935 0.02 179.7626 -60.5755 60.0352 60.5948 -179.7433 -59.1326 -60.9675 58.6944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 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4.496475 4.699301 3.482557 3.855328 2.045943 5.929575 4.433971 4.357011 7.080670 0.000000 7.864614 8.297427 7.413013 3.455706 3.947384 5.907758 4.668960 5.382386 6.195032 8.687206 7.236956 2.165730 3.439352 8.910513 1.095424 2.190336 9.878811 10.243861 11.095881 11.263979 8.390720 7.381739 4.806554 6.004923 7.276642 2.501443 4.348387 6.707639 0.000000 9.346204 8.528671 8.278772 3.946558 3.454435 6.207598 5.378813 4.675291 5.898880 9.673236 7.705039 3.438226 2.166096 10.199118 2.190241 1.095518 10.687569 11.596991 12.030077 12.445734 10.120676 9.275931 5.978918 4.841476 6.840870 4.347273 2.502481 7.780431 2.511969 0.000000 4.545953 2.220973 2.760010 6.658535 7.145728 4.307353 5.292466 6.406770 5.024965 2.161469 2.811692 7.770339 8.575052 3.437724 9.066207 9.424829 1.091227 3.934865 2.193511 3.452342 5.875106 6.946396 5.245537 7.098479 4.668933 7.719757 9.105013 3.754858 9.933065 10.502471 0.000000 2.788455 6.425306 4.591532 8.349865 9.469942 6.996414 7.041056 9.411518 8.296074 3.464918 5.917491 8.767610 10.766862 2.180856 10.131309 11.060336 3.937552 1.093775 3.438348 2.177787 2.612811 4.129545 6.257075 10.391095 8.492638 8.129877 11.632285 4.559317 10.594910 12.115620 5.028635 0.000000 5.316527 4.741897 4.675580 8.919175 9.557647 6.694949 7.500342 8.898738 7.522180 3.434868 5.190611 9.884682 10.990358 3.909262 11.240749 11.746973 2.170063 3.442238 1.094958 2.176413 6.230085 7.624446 7.213622 9.610124 7.171261 9.648061 11.575241 5.475969 12.016221 12.837709 2.521308 4.342904 0.000000 4.668770 6.375323 5.344901 9.598971 10.513887 7.743318 8.183031 10.141603 8.848534 3.932654 6.361230 10.287593 11.909727 3.428337 11.680443 12.433242 3.448241 2.175408 2.180261 1.095139 4.994521 6.517636 7.601779 11.001728 8.748047 9.809482 12.650610 5.769767 12.289259 13.522996 4.361606 2.499029 2.513854 0.000000 2.115054 6.808385 4.590507 7.430845 8.620224 6.616768 6.342142 8.809041 7.926247 4.069978 5.951396 7.619022 9.766473 2.747992 8.878400 9.881465 5.106479 2.854903 5.153526 4.207687 1.108886 2.189060 5.518560 9.817543 8.340401 6.924493 10.682654 4.081624 9.228058 10.870364 6.094687 2.366943 6.183751 4.737902 0.000000 2.115977 6.846865 4.604779 7.272419 8.585690 6.605966 6.177867 8.882021 8.019871 4.087396 5.966677 7.332424 9.722633 2.760113 8.621649 9.740822 5.127148 2.864164 5.171995 4.221177 1.108929 2.189468 5.189612 9.947651 8.510028 6.506357 10.704218 4.105581 8.897748 10.734024 6.118791 2.365172 6.203447 4.749023 1.802299 0.000000 3.384856 8.141825 5.799209 7.180300 8.518418 7.223860 6.461757 9.105756 8.548551 5.768771 7.038223 6.880106 9.403986 4.609787 7.946763 9.157884 7.036887 5.047501 7.322664 6.461870 2.167572 1.104990 5.512682 10.157021 9.230922 5.982230 10.422588 4.956115 8.006911 10.022341 7.927915 4.540623 8.396586 7.023586 2.532236 2.535108 0.000000 2.675782 6.926455 4.640086 5.619960 7.016820 5.794039 4.907279 7.657688 7.146619 4.894908 5.758320 5.317359 7.926215 4.024471 6.466205 7.696003 6.249976 4.844523 6.799524 6.209887 2.178276 1.103686 3.890558 8.736502 7.903800 4.387433 8.971306 3.734961 6.594948 8.604879 7.010726 4.676043 7.886897 6.964475 3.107351 2.533920 1.790102 0.000000 2.670584 6.881871 4.619394 5.815520 7.051801 5.798887 5.104178 7.566084 7.034565 4.875138 5.735560 5.698009 7.973068 4.012286 6.797465 7.866385 6.228219 4.836935 6.781859 6.198335 2.177551 1.103431 4.310361 8.581627 7.714546 4.977964 8.939063 3.701757 7.027226 8.767871 6.984333 4.676370 7.867842 6.955363 2.535429 3.107027 1.790733 1.792195 0.000000 0.5030488 0.1414714 0.1120154 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= 247 247 247 247 247 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 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= 13861 NPrTT= 71389 LenC2= 11658 LenP2D= 36692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.49D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.810036577162 -937.788830213458 0.021206363705 -938.016956777115 -0.228126563657 -938.132460390187 -0.115503613072 -938.183948229013 -0.051487838826 -938.188115725180 -0.004167496166 -938.189015620507 -0.000899895327 -938.189141379204 -0.000125758697 -938.189155638098 -0.000014258894 -938.189040763622 0.000114874475 -938.189040280101 0.000000483521 -938.189041107380 -0.000000827279 -938.189041178334 -0.000000070955 -938.189041223814 -0.000000045480 -938.189041227535 -0.000000003721 -938.189041227664 -0.000000000129 -938.189041227677 -0.000000000013 -938.189041227666 0.000000000011 -938.189041228 18 9.350085737665e+02 -5.452780043351e+03 1.945619470869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54162164e-01 -1.69833579e+00 1.12495545e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038095604 0.000194933 -0.021438792 0.018087725 0.039450298 0.008017813 0.000070491 -0.006068394 -0.002396148 0.007971861 -0.007418666 0.003036392 -0.010355973 0.007597653 -0.003046785 0.002358880 -0.035124156 -0.000168279 0.005679376 0.002280619 0.000835640 0.014328657 0.019003464 -0.002053229 -0.027416771 0.021263061 -0.007472036 -0.044518263 0.021577497 0.003506315 0.012824265 -0.022688240 -0.002981884 -0.010540961 -0.020365327 0.003673027 -0.021278759 -0.007313935 -0.001153020 0.032842883 -0.001231048 0.000239603 0.018068280 -0.018369198 0.006125687 -0.016365765 0.019313257 -0.006254423 0.027959073 0.023391968 0.006332416 0.011228280 -0.000617644 0.000389460 0.005905671 0.004061801 0.001424609 0.014631877 -0.000772430 0.000462155 0.003121616 -0.023103506 0.012833348 -0.005221278 -0.000346762 -0.005530518 0.003855760 -0.003731766 0.002076295 -0.004999021 0.002339403 -0.001380920 0.006137277 0.002931658 0.001070968 0.005595868 -0.002671871 0.001350677 -0.001702893 0.005633062 -0.001447625 -0.004535513 -0.003856247 -0.003710504 -0.001690944 -0.006084877 0.001050924 -0.006231278 -0.000985433 -0.000505877 -0.014151996 0.000062200 -0.000483211 0.000305779 -0.006286402 -0.001885898 0.002079832 0.005337686 0.001533493 0.006564492 -0.000724870 -0.000131487 0.007735522 -0.005083620 -0.000505139 0.004176549 0.004411482 0.005902708 0.001140892 -0.005659698 0.003887257 -0.005076177 0.002890367 0.004262602 -0.000489709 -0.003236318 -0.005465613 0.044518263 0.012208738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.220931412947 -938.221018821257 -0.000087408310 -938.221150906619 -0.000132085361 -938.221149984555 0.000000922064 -938.221151392847 -0.000001408293 -938.221151407142 -0.000000014295 -938.221151477707 -0.000000070565 -938.221151482916 -0.000000005210 -938.221151483299 -0.000000000383 -938.221151483356 -0.000000000056 -938.221151483359 -0.000000000003 -938.221151483 11 9.334834175928e+02 -5.387663977660e+03 1.914063400961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803695 -18.733146 -14.036522 -10.003630 -9.969099 -9.968033 -9.951185 -9.926094 -9.925320 -9.924669 -9.920635 -9.915320 -9.915172 -9.914844 -9.913463 -9.911920 -9.909394 -9.908826 -9.906069 -9.904633 -9.899138 -9.897409 -0.978095 -0.945685 -0.859020 -0.802986 -0.772053 -0.754731 -0.716449 -0.710935 -0.691352 -0.674558 -0.664769 -0.656069 -0.599929 -0.592060 -0.572746 -0.554658 -0.547505 -0.539861 -0.516542 -0.500197 -0.479257 -0.467999 -0.458591 -0.456172 -0.441699 -0.416821 -0.410657 -0.407375 -0.401147 -0.393713 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13229 0.85943 0.93683 0.91330 1.15752 0.96491 1.31581 0.39372 0.17043 0.48372 1.13251 0.85920 0.97114 0.86738 1.30542 1.04702 1.02551 0.43300 0.23874 0.38945 1.15911 0.83112 0.82086 0.75628 0.96977 1.01086 1.14955 0.14634 0.15956 0.46785 1.17435 0.81380 0.75431 0.44464 0.91551 0.90064 0.79107 -0.17648 -0.13341 0.13969 1.17437 0.81384 0.75721 0.44449 0.91830 0.90058 0.78371 -0.16505 -0.15293 0.14139 1.17436 0.81387 0.75150 0.48200 0.89609 0.90800 0.79994 -0.05436 -0.21143 0.15464 1.17435 0.81388 0.74629 0.60679 0.91985 0.90783 0.79091 0.16529 0.18304 0.24078 1.17437 0.81398 0.75125 0.56555 0.93564 0.90088 0.77846 0.15969 0.10380 0.23750 1.17439 0.81399 0.75211 0.57617 0.92069 0.92557 0.76404 0.05254 0.18464 0.21685 1.17432 0.81404 0.76058 0.32768 0.81396 0.94346 0.83518 -0.08824 -0.09646 0.20856 1.17450 0.81395 0.78575 0.26726 0.90324 0.84428 0.74809 0.10978 0.06824 0.17963 1.17438 0.81401 0.75301 0.55136 0.93180 0.89867 0.78132 0.13877 0.14163 0.23927 1.17438 0.81401 0.75320 0.54984 0.91484 0.91487 0.78227 0.09753 0.16563 0.24003 1.17439 0.81389 0.76807 0.32669 0.90002 0.80473 0.84215 0.01999 -0.05033 0.21252 1.17441 0.81414 0.75460 0.53092 0.91561 0.91185 0.77712 -0.00416 0.14626 0.22214 1.17442 0.81414 0.75518 0.53462 0.93546 0.89480 0.77209 0.14402 0.00770 0.20566 1.17436 0.81407 0.75309 0.54648 0.92170 0.94039 0.76124 0.02145 0.16099 0.23342 1.17431 0.81414 0.74694 0.52136 0.89715 0.94006 0.80456 0.03133 0.11516 0.28304 1.17439 0.81414 0.75203 0.53801 0.91492 0.92914 0.76778 0.01537 0.07790 0.25158 1.17440 0.81415 0.75199 0.53895 0.93521 0.90497 0.76699 0.14117 -0.02456 0.24769 1.17443 0.81420 0.74797 0.60697 0.90286 0.70658 0.96815 0.11222 0.02305 0.17633 1.17422 0.81433 0.72489 0.69240 0.88790 0.89676 0.93531 0.16216 0.17002 0.22942 0.51623 0.25569 0.51514 0.24493 0.50970 0.21427 0.51609 0.24666 0.51541 0.24332 0.48677 0.15647 0.51585 0.25434 0.51576 0.25425 0.50530 0.18323 0.51650 0.24072 0.51552 0.25708 0.51585 0.25939 0.51424 0.27137 0.51440 0.27264 0.50710 0.27803 0.50869 0.26446 0.50826 0.25861 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.327949 -0.269369 -0.471299 0.375869 0.384095 0.285400 -0.549010 -0.421124 -0.380990 0.306928 0.105282 -0.424217 -0.406620 0.187892 -0.242884 -0.238103 -0.327193 -0.328052 -0.235265 -0.250957 -0.232767 -0.687409 0.228086 0.239931 0.276038 0.237249 0.241276 0.356763 0.229811 0.229989 0.311463 0.242780 0.227402 0.224752 0.214387 0.212957 0.214876 0.226852 0.233132 0.00000 -9.85334743e-02 -2.17038890e+00 -6.20190077e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2504 -5.5166 -0.1576 5.5245 -103.3496 -118.9201 -134.2615 -9.9451 2.2265 -4.0799 15.4942 -0.0764 -15.4178 -9.9451 2.2265 -4.0799 -24.5840 -51.3659 -20.4994 13.2425 -19.1374 -10.6326 -0.8220 1.7092 -6.5318 20.7845 -8381.8768 -2588.4625 -262.2339 33.7243 42.3490 -53.4672 33.3034 -89.8774 70.7923 -1768.3398 -1798.3644 -495.8868 -41.4466 -22.7628 -2.2257 0 -938.2211515 4.524E-9 2.266E-5 11.5195254,-0.0567871,-11.4627383,-7.3939536,1.655365,-3.0333048 C01 [X(C19H17N1O2)] -0.0985335 -2.1703889 -0.062019 @ -0.000008969 0.000071261 0.000033072 -0.000012154 -0.000012309 0.000010931 0.000046091 -0.000036642 -0.000030823 -0.000013116 -0.000005134 -0.000004387 0.000014619 -0.000006747 0.000004445 0.000014266 0.000058731 -0.000038484 -0.000005613 -0.000018701 0.000022972 -0.000017117 0.000012314 -0.000004975 0.000040905 -0.000043591 0.000016681 0.000066668 -0.000013645 0.000011462 -0.000041222 0.000025242 0.000024824 0.000023996 0.000000582 0.000000485 -0.000006682 0.000030862 -0.000011208 -0.000049641 -0.000029514 -0.000022666 -0.000019432 0.000012594 -0.000009518 0.000005181 -0.000016934 0.000005700 -0.000097515 -0.000022517 -0.000007045 -0.000035112 -0.000030959 0.000022442 0.000045313 0.000022936 0.000009155 0.000008626 0.000017194 -0.000005341 0.000041455 -0.000016464 -0.000035624 0.000003917 -0.000022760 0.000006935 0.000006695 0.000004960 0.000004467 0.000004631 0.000005523 -0.000001876 -0.000012941 0.000010747 -0.000006776 -0.000008041 -0.000005459 -0.000001380 -0.000005418 -0.000003853 -0.000000194 -0.000018440 0.000009661 0.000000883 0.000002610 -0.000005843 0.000000009 -0.000006408 0.000005613 -0.000006294 0.000029610 0.000001208 0.000001501 0.000026782 0.000011629 -0.000005658 0.000003738 -0.000004308 0.000008159 0.000007579 -0.000010821 0.000007261 -0.000006555 -0.000011156 0.000008321 -0.000007154 0.000008155 0.000004761 -0.000009493 -0.000003891 -0.000011607 -0.000002497 0.000010445 0.000006600 -0.000009159 0.000001592 -0.000007209 274.2087999999998 AuxInfo=1/0/N:22,21,16,15,19,20,13,12,17,18,8,9,7,5,4,6,10,14,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s3;s2s3s6;s4;s5;s1s10;s12;s13s15;s10;s14;s17;s18s19;s1;s21;s7;s8;s9;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000078442 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,21,16,15,19,20,13,12,17,18,8,9,7,5,4,6,10,14,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s3;s2s3s6;s4;s5;s1s10;s12;s13s15;s10;s14;s17;s18s19;s1;s21;s7;s8;s9;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2813.inp" -scrdir="/scratch/" chk=000078442-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 000078442 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000120 0.000030 0.043369 0.012780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.264167e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1601.8960120410 254 596 254 77 77 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 0 274.2087999999998 AuxInfo=1/0/N:22,21,16,15,19,20,13,12,17,18,8,9,7,5,4,6,10,14,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s3;s2s3s6;s4;s5;s1s10;s12;s13s15;s10;s14;s17;s18s19;s1;s21;s7;s8;s9;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.929906 0.000000 2.620482 2.346652 0.000000 5.651695 4.876712 4.345749 0.000000 6.832438 5.102453 5.171138 1.449499 0.000000 4.656709 2.426437 2.451031 2.469282 2.863921 0.000000 4.430981 3.688215 2.925229 1.432420 2.484756 1.402777 0.000000 6.961066 4.232509 4.885820 2.481503 1.435403 2.457932 2.835402 0.000000 6.028834 2.849805 3.716565 2.848107 2.460317 1.436310 2.450997 1.391678 0.000000 2.385047 2.971964 1.416329 5.735219 6.584645 3.823018 4.309763 6.243140 5.002792 0.000000 3.989024 1.272570 1.391564 3.879406 4.369912 1.508591 2.569787 3.801730 2.507225 2.527049 0.000000 6.021107 6.161339 5.275442 1.435025 2.485257 3.788660 2.506539 3.788472 4.282849 6.582488 5.076196 0.000000 8.067947 6.508399 6.572131 2.483960 1.433189 4.296808 3.787987 2.512763 3.780838 7.987502 5.803100 2.840040 0.000000 1.412250 4.375885 2.411146 6.335730 7.373926 4.823099 4.972007 7.246847 6.117795 1.431368 3.752510 6.932598 8.712479 0.000000 7.372857 7.331942 6.624564 2.461310 2.852047 4.930586 3.779090 4.286985 5.124019 7.955310 6.318864 1.396538 2.453868 8.316191 0.000000 8.300320 7.481548 7.185290 2.851116 2.460378 5.136188 4.283315 3.784566 4.920615 8.579411 6.626746 2.452638 1.397259 9.121194 1.432066 0.000000 3.694205 2.929549 2.513437 6.763012 7.439857 4.580277 5.342630 6.873511 5.527325 1.415414 3.094426 7.737954 8.870241 2.454735 9.087972 9.595394 0.000000 2.502381 5.391071 3.719707 7.736781 8.771420 6.165321 6.368048 8.596685 7.417468 2.469839 4.980042 8.302758 10.117041 1.407753 9.687143 10.520814 2.843806 0.000000 4.222085 4.299017 3.780455 8.089899 8.827836 5.976271 6.659809 8.285965 6.939373 2.447382 4.502179 8.985149 10.254669 2.814306 10.357062 10.935392 1.414224 2.449510 0.000000 3.768959 5.355147 4.250146 8.516671 9.419406 6.650132 7.097849 9.053008 7.768847 2.837515 5.278941 9.236922 10.816730 2.438044 10.628073 11.354621 2.455425 1.416449 1.410593 0.000000 1.475189 6.403317 4.093493 6.672520 7.939403 6.014680 5.600984 8.221641 7.388768 3.747125 5.452871 6.786471 9.070506 2.476940 8.065493 9.127345 4.928517 2.920930 5.155208 4.336222 0.000000 2.414835 7.055089 4.717308 6.213582 7.539909 6.129039 5.411820 8.063474 7.463577 4.786439 5.938027 6.046662 8.500005 3.744499 7.201133 8.357305 6.108089 4.417410 6.534036 5.824482 1.526053 0.000000 3.609717 4.049348 2.668264 2.171541 3.466694 2.184059 1.098054 3.932577 3.458064 3.902187 2.830610 2.710822 4.652575 4.306560 4.101639 4.902154 5.087462 5.682179 6.291486 6.544258 4.683600 4.472237 0.000000 7.995088 4.887083 5.839852 3.472411 2.186780 3.453358 3.931749 1.096353 2.161439 7.153733 4.668559 4.667591 2.742450 8.220675 4.927216 4.133080 7.666874 9.545317 9.075176 9.923496 9.269722 9.119571 5.028812 0.000000 6.474333 2.485242 3.983029 3.941545 3.463413 2.170847 3.424051 2.176719 1.094295 5.088091 2.646719 5.376375 4.685145 6.340293 6.199297 5.909529 5.342759 7.540259 6.724625 7.701873 7.891765 8.135030 4.341594 2.518819 0.000000 5.424806 6.369006 5.118969 2.187831 3.476142 4.132265 2.734808 4.665687 4.920830 6.302940 5.197918 1.096860 3.936898 6.450847 2.167807 3.450515 7.543995 7.767491 8.694597 8.796856 6.031943 5.205803 2.477522 5.622039 5.991421 0.000000 8.974289 6.953604 7.309477 3.474196 2.185215 4.935009 4.666073 2.742124 4.127601 8.718088 6.405511 3.936573 1.096536 9.537502 3.451600 2.168826 9.499274 10.934357 10.903242 11.555501 10.028674 9.505390 5.610329 2.514366 4.854641 5.033428 0.000000 2.092368 3.239473 1.024222 3.901071 4.919979 2.567027 2.549343 4.904661 3.939488 2.050296 2.082931 4.632678 6.248188 2.467927 5.998855 6.696723 3.369221 3.874431 4.496475 4.699301 3.482557 3.855328 2.045943 5.929575 4.433972 4.357012 7.080670 0.000000 7.864614 8.297426 7.413012 3.455706 3.947384 5.907757 4.668961 5.382386 6.195032 8.687206 7.236956 2.165730 3.439352 8.910512 1.095424 2.190336 9.878811 10.243860 11.095881 11.263979 8.390720 7.381739 4.806553 6.004922 7.276642 2.501442 4.348387 6.707639 0.000000 9.346205 8.528671 8.278771 3.946558 3.454435 6.207598 5.378813 4.675291 5.898880 9.673237 7.705039 3.438226 2.166096 10.199117 2.190241 1.095518 10.687569 11.596990 12.030077 12.445735 10.120676 9.275931 5.978918 4.841476 6.840871 4.347272 2.502482 7.780432 2.511969 0.000000 4.545954 2.220974 2.760011 6.658536 7.145728 4.307353 5.292466 6.406770 5.024966 2.161470 2.811692 7.770339 8.575052 3.437725 9.066208 9.424829 1.091227 3.934865 2.193512 3.452342 5.875107 6.946397 5.245538 7.098479 4.668932 7.719758 9.105013 3.754858 9.933065 10.502471 0.000000 2.788455 6.425306 4.591533 8.349864 9.469942 6.996413 7.041056 9.411518 8.296074 3.464918 5.917491 8.767610 10.766862 2.180856 10.131309 11.060336 3.937552 1.093776 3.438348 2.177787 2.612811 4.129545 6.257075 10.391094 8.492638 8.129878 11.632284 4.559317 10.594909 12.115620 5.028636 0.000000 5.316527 4.741896 4.675580 8.919174 9.557647 6.694948 7.500342 8.898737 7.522180 3.434867 5.190610 9.884681 10.990358 3.909262 11.240748 11.746973 2.170063 3.442237 1.094958 2.176412 6.230085 7.624445 7.213622 9.610124 7.171260 9.648060 11.575241 5.475969 12.016220 12.837709 2.521307 4.342904 0.000000 4.668770 6.375323 5.344901 9.598971 10.513887 7.743317 8.183030 10.141603 8.848534 3.932654 6.361230 10.287593 11.909727 3.428337 11.680443 12.433242 3.448241 2.175408 2.180261 1.095139 4.994520 6.517636 7.601779 11.001728 8.748046 9.809482 12.650609 5.769766 12.289259 13.522996 4.361606 2.499029 2.513854 0.000000 2.115054 6.808385 4.590507 7.430845 8.620225 6.616768 6.342142 8.809041 7.926247 4.069978 5.951397 7.619022 9.766474 2.747992 8.878400 9.881466 5.106479 2.854903 5.153526 4.207687 1.108886 2.189060 5.518560 9.817543 8.340401 6.924494 10.682654 4.081625 9.228059 10.870365 6.094688 2.366942 6.183751 4.737902 0.000000 2.115977 6.846865 4.604780 7.272419 8.585691 6.605966 6.177867 8.882021 8.019872 4.087396 5.966678 7.332424 9.722633 2.760113 8.621649 9.740822 5.127149 2.864164 5.171994 4.221177 1.108929 2.189468 5.189612 9.947651 8.510028 6.506357 10.704218 4.105581 8.897748 10.734024 6.118791 2.365172 6.203447 4.749022 1.802300 0.000000 3.384855 8.141825 5.799209 7.180299 8.518418 7.223859 6.461756 9.105755 8.548550 5.768770 7.038223 6.880105 9.403986 4.609787 7.946763 9.157884 7.036887 5.047501 7.322663 6.461870 2.167572 1.104990 5.512682 10.157020 9.230922 5.982230 10.422587 4.956114 8.006911 10.022341 7.927915 4.540623 8.396586 7.023586 2.532236 2.535108 0.000000 2.675782 6.926455 4.640086 5.619960 7.016820 5.794039 4.907279 7.657689 7.146620 4.894908 5.758321 5.317359 7.926215 4.024471 6.466205 7.696003 6.249976 4.844523 6.799524 6.209887 2.178276 1.103686 3.890559 8.736502 7.903800 4.387434 8.971306 3.734961 6.594948 8.604879 7.010727 4.676043 7.886897 6.964474 3.107351 2.533920 1.790101 0.000000 2.670584 6.881871 4.619394 5.815520 7.051802 5.798887 5.104178 7.566085 7.034565 4.875138 5.735561 5.698009 7.973068 4.012286 6.797465 7.866385 6.228220 4.836935 6.781859 6.198336 2.177551 1.103431 4.310362 8.581627 7.714547 4.977965 8.939062 3.701758 7.027226 8.767871 6.984333 4.676370 7.867841 6.955362 2.535430 3.107027 1.790733 1.792195 0.000000 C19H17NO2 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 0 274.2087999999998 AuxInfo=1/0/N:22,21,16,15,19,20,13,12,17,18,8,9,7,5,4,6,10,14,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s3;s2s3s6;s4;s5;s1s10;s12;s13s15;s10;s14;s17;s18s19;s1;s21;s7;s8;s9;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5030488 0.1414714 0.1120154 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= 13861 NPrTT= 71389 LenC2= 11658 LenP2D= 36692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.49D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.860972862398 -937.788478876621 0.072493985778 -938.060302425446 -0.271823548825 -938.153148851202 -0.092846425757 -938.213949275712 -0.060800424510 -938.219937233019 -0.005987957307 -938.220919082133 -0.000981849114 -938.221049170955 -0.000130088822 -938.221062789085 -0.000013618131 -938.221144242675 -0.000081453590 -938.221143774741 0.000000467934 -938.221144590725 -0.000000815984 -938.221144670360 -0.000000079634 -938.221144714500 -0.000000044141 -938.221144719434 -0.000000004934 -938.221144719573 -0.000000000139 -938.221144719605 -0.000000000032 -938.221144720 17 9.334834571140e+02 -5.387664096478e+03 1.914063482604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712507. 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= 32385 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= 1.36D-14 1.00D-09 XBig12= 9.02D+02 1.38D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.23D+02 3.22D+00. 117 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 8.10D-01 8.24D-02. 117 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.69D-04 1.94D-03. 85 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 6.62D-08 2.00D-05. 14 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 9.39D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.22D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 570 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.287 -30.630 252.361 -8.510 -13.735 101.285 647.490 -63.320 553.260 -21.384 -45.695 164.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3478.600S 2017-06-13T11:05:01.000+02:00 -18.80369 -18.73315 -14.03652 -10.00363 -9.96910 -9.96803 -9.95118 -9.92610 -9.92532 -9.92467 -9.92063 -9.91532 -9.91517 -9.91484 -9.91346 -9.91192 -9.90939 -9.90883 -9.90607 -9.90463 -9.89914 -9.89741 -0.97809 -0.94568 -0.85902 -0.80299 -0.77205 -0.75473 -0.71645 -0.71093 -0.69135 -0.67456 -0.66477 -0.65607 -0.59993 -0.59206 -0.57275 -0.55466 -0.54751 -0.53986 -0.51654 -0.50019 -0.47926 -0.46800 -0.45859 -0.45617 -0.44170 -0.41682 -0.41066 -0.40737 -0.40115 -0.39371 -0.38593 -0.38486 -0.37800 -0.36785 -0.36559 -0.36010 -0.35892 -0.34929 -0.34766 -0.33482 -0.33272 -0.32705 -0.31208 -0.30872 -0.29782 -0.29534 -0.29341 -0.27935 -0.26668 -0.26340 -0.22865 -0.21211 -0.20420 -0.20198 -0.18360 -0.08758 -0.06275 -0.03363 -0.02653 -0.01990 0.00690 0.03320 0.06027 0.07039 0.08343 0.08440 0.09779 0.10931 0.11185 0.11480 0.11814 0.12616 0.12695 0.12972 0.13665 0.14457 0.15118 0.15496 0.16008 0.16502 0.17353 0.17472 0.17620 0.18184 0.18668 0.19517 0.19859 0.21213 0.21705 0.22718 0.23352 0.23800 0.24112 0.24993 0.25407 0.25780 0.25812 0.26027 0.26984 0.27452 0.28381 0.29084 0.29396 0.29469 0.29949 0.30198 0.31152 0.31742 0.33280 0.34090 0.34669 0.34741 0.35123 0.35654 0.36087 0.36135 0.36421 0.36621 0.37006 0.37514 0.37969 0.38553 0.39045 0.39199 0.39721 0.39806 0.40506 0.40721 0.41459 0.41575 0.42683 0.42842 0.42879 0.43445 0.43865 0.45537 0.46211 0.46682 0.47733 0.48036 0.49739 0.50475 0.52328 0.53054 0.53869 0.54642 0.56435 0.57421 0.59027 0.59785 0.61081 0.61852 0.62756 0.63296 0.63692 0.65184 0.65649 0.67427 0.70827 0.71257 0.72714 0.74369 0.76818 0.77282 0.81351 0.81525 0.82310 0.83649 0.85277 0.86747 0.88565 0.89294 0.91066 0.92622 0.93160 0.93768 0.95497 0.96310 0.97851 0.97913 1.00267 1.01167 1.02064 1.03310 1.05116 1.05731 1.06496 1.06894 1.08185 1.10071 1.12533 1.13356 1.15693 1.16097 1.18657 1.21018 1.21978 1.22900 1.26314 1.26916 1.29130 1.33465 1.34026 1.36890 1.42972 1.44790 1.46524 1.51276 1.72336 1.78940 22.25128 22.31446 22.45924 22.48980 22.51809 22.55247 22.56214 22.57593 22.58927 22.61426 22.62650 22.66782 22.67586 22.68306 22.68954 22.74690 22.75948 22.77862 22.78862 31.51841 41.55359 41.56851 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.327977 -0.269347 -0.471283 0.375888 0.384135 0.285372 -0.549032 -0.421142 -0.380955 0.306923 0.105238 -0.424219 -0.406636 0.187953 -0.242884 -0.238106 -0.327195 -0.328099 -0.235268 -0.250935 -0.232789 -0.687397 0.228081 0.239933 0.276018 0.237246 0.241276 0.356778 0.229809 0.229991 0.311469 0.242803 0.227413 0.224740 0.214387 0.212960 0.214876 0.226844 0.233130 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 O O N C C C C C C C C C C C C C C C C C C C -0.327977 -0.269347 -0.114505 0.375888 0.384135 0.285372 -0.320951 -0.181209 -0.104936 0.306923 0.105238 -0.186973 -0.165360 0.187953 -0.013074 -0.008115 -0.015726 -0.085296 -0.007855 -0.026195 0.194558 -0.012547 0.00000 -4.93325162e-02 2.16635205e+00 1.69697082e-01 3.72287310e+02 -3.06295899e+01 2.52361186e+02 -8.51001400e+00 -1.37346548e+01 1.01285274e+02 -5.4303 -3.0166 -0.0002 0.0004 0.0006 4.5266 20.7028 35.4933 41.0109 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 20.5756 35.3792 41.0109 64.9244 89.5375 93.3642 114.9096 125.4654 181.9277 185.7378 197.3488 221.7063 243.9253 253.8909 292.5585 311.7072 327.6878 357.3435 390.7199 428.9791 456.7394 475.3069 477.7972 497.6247 511.6024 558.7115 572.4826 589.9296 601.7879 631.6344 637.0758 709.6043 721.4527 740.8344 753.4031 753.7272 761.5303 767.4687 789.7780 802.6027 828.9275 839.4402 844.1418 858.2854 880.5589 892.0250 910.6011 915.5378 938.5329 947.5002 964.7768 985.9597 990.7907 998.5849 1023.0550 1039.7515 1040.9629 1076.1270 1110.2871 1117.3500 1129.2160 1139.9634 1155.9796 1173.2072 1173.4096 1190.6545 1216.9874 1241.4630 1256.1107 1265.2057 1271.9919 1281.4634 1304.2868 1347.6537 1369.8636 1393.7431 1403.7195 1410.5471 1424.0658 1432.7875 1439.0671 1459.6608 1464.1924 1472.9949 1481.6905 1494.7042 1510.8582 1518.2370 1570.5084 1593.4186 1603.5635 1605.7329 1610.6820 1637.8691 2963.5648 2996.9453 3022.0557 3094.7025 3104.1683 3110.4135 3120.0897 3125.7571 3130.4369 3135.9408 3143.5198 3154.6925 3162.9028 3166.5133 3171.0659 3195.2594 3505.6971 4.3327 4.9269 4.8349 4.4035 3.8096 5.9954 2.4387 2.8474 4.6628 3.8649 5.2207 4.8651 1.3441 3.6130 6.9169 4.4605 3.9681 5.8833 3.1244 4.7885 3.3246 3.2250 3.4617 4.1047 6.7927 3.7558 5.9068 6.3124 6.7871 3.9571 6.7237 1.4405 2.3317 2.8699 4.2619 1.3119 2.9084 1.9943 2.5474 5.6050 1.1122 4.5712 1.3305 1.3421 1.6632 5.6354 3.0942 1.8562 1.3460 4.5763 1.4027 1.2981 1.3389 1.3750 2.2934 2.8533 2.1627 3.1462 2.1180 2.0515 1.7325 1.4403 1.2129 1.0702 1.0731 2.4100 1.7761 1.8741 1.8482 1.1361 2.4245 1.8391 1.8240 1.7756 1.3972 3.3604 1.4619 4.9816 2.9502 4.4767 2.5030 2.4008 1.0399 1.8978 1.1586 1.1784 3.5971 2.4563 6.5857 7.1521 6.1691 5.5210 5.5139 6.6363 1.0558 1.0363 1.1077 1.0989 1.1015 1.0909 1.0862 1.0889 1.0890 1.0858 1.0947 1.0918 1.1003 1.0955 1.0970 1.0954 1.0757 0.0011 0.0036 0.0048 0.0109 0.0180 0.0308 0.0190 0.0264 0.0909 0.0786 0.1198 0.1409 0.0471 0.1372 0.3488 0.2553 0.2510 0.4426 0.2810 0.5192 0.4086 0.4293 0.4656 0.5989 1.0475 0.6908 1.1406 1.2943 1.4482 0.9302 1.6078 0.4273 0.7151 0.9280 1.4253 0.4391 0.9938 0.6921 0.9362 2.1273 0.4503 1.8978 0.5586 0.5825 0.7598 2.6420 1.5116 0.9167 0.6985 2.4206 0.7693 0.7435 0.7744 0.8079 1.4142 1.8174 1.3808 2.1467 1.5383 1.5090 1.3016 1.1027 0.9550 0.8679 0.8705 2.0130 1.5499 1.7018 1.7181 1.0715 2.3112 1.7794 1.8282 1.9000 1.5448 3.8460 1.6972 5.8397 3.5250 5.4147 3.0541 3.0138 1.3136 2.4261 1.4987 1.5511 4.8379 3.3359 9.5704 10.6990 9.3464 8.3871 8.4281 10.4890 5.4633 5.4837 5.9604 6.2007 6.2538 6.2181 6.2301 6.2683 6.2878 6.2913 6.3736 6.4018 6.4856 6.4718 6.4992 6.5891 7.7891 0.0389 1.2173 0.4295 0.2720 1.2435 2.7527 3.4509 0.8772 3.5795 1.4385 3.2617 1.3853 2.5320 1.2524 2.5413 1.7988 1.9875 10.5505 0.2235 5.4213 6.3227 15.1734 8.1796 5.1156 0.5021 1.2089 19.1739 3.1724 1.4678 0.1911 1.4126 21.3281 2.1319 3.1724 9.1013 106.9371 3.7769 99.8422 12.7229 11.9206 0.7234 7.7238 20.2975 2.9610 37.5009 19.1236 24.7779 10.5751 7.1969 0.4001 8.6249 3.9391 0.4510 1.1752 4.8622 53.0609 36.4738 20.2457 29.1983 26.9771 46.9634 4.6831 9.0429 2.6008 2.3843 66.8162 53.9018 4.8573 130.3975 0.0161 14.5911 18.2458 72.6272 0.8341 43.4190 28.0312 34.0927 7.6109 20.8551 22.2215 143.9893 5.9379 13.2342 66.8381 0.2820 15.0628 114.4770 495.0440 55.3365 45.3720 7.7354 32.3978 45.7408 4.3242 48.2568 16.9503 29.6611 33.8540 34.6834 14.3932 6.2904 0.1990 9.2735 1.2902 31.3310 27.2112 37.8304 8.2638 20.9568 8.2360 40.1360 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.01 0.00 -0.02 -0.07 0.01 0.02 0.06 0.00 0.01 0.05 0.00 -0.03 -0.07 0.01 0.06 0.18 0.01 0.05 0.17 -0.01 0.01 -0.03 0.00 0.00 0.03 -0.01 -0.06 -0.20 0.01 0.03 0.05 0.00 0.00 0.00 -0.01 -0.05 -0.20 0.00 -0.01 -0.08 -0.01 0.01 -0.10 0.00 0.00 -0.04 -0.02 0.01 -0.15 -0.01 0.01 -0.12 0.01 -0.01 0.13 0.02 -0.02 0.21 -0.01 -0.07 -0.16 0.02 0.09 0.27 0.01 0.07 0.26 -0.02 -0.10 -0.30 0.02 0.06 0.15 0.00 0.00 0.04 -0.02 -0.08 -0.30 0.00 0.00 -0.08 -0.02 0.01 -0.12 0.00 0.00 -0.02 -0.02 0.02 -0.20 -0.01 0.01 -0.15 0.03 -0.06 0.12 0.00 0.04 0.14 0.03 -0.03 0.26 0.01 0.03 0.22 0.03 -0.07 0.20 0.04 0.02 0.04 0.00 0.03 0.18 0.01 0.02 0.13 -0.01 0.01 0.07 -0.03 -0.04 -0.08 -0.01 0.03 0.11 0.00 0.04 0.17 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