Gaussian 09 GINC-KIMIK2072 CBGUSER 000194324 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.6250999999998 0 1 AuxInfo=1/0/N:14,15,19,17,16,12,21,8,10,11,18,7,13,9,20,1,5,6,3,4,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,20.1/rA:40ClOOO1NNCCC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5s7;s2s7;s5;;s9s11;s2s11;s10;s10;s11;s13;s6s16;s17s18;s4s6;s1s20;s7;s8;s8;s10;s5;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s3;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25215.inp" -scrdir="/scratch/" chk=000194324.chk nprocshared=4 mem=3GB #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 000194324 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 20 21 21 21 9 13 7 37 20 8 10 26 18 20 38 8 9 22 23 24 12 14 15 25 12 13 16 27 17 28 29 30 31 32 33 18 34 19 35 19 36 21 39 40 1.7703 1.4186 1.4027 1.4303 0.9844 1.2148 1.4793 1.4959 1.028 1.4363 1.4011 1.0244 1.5491 1.4948 1.126 1.1116 1.1169 1.3647 1.5357 1.5378 1.1218 1.4499 1.4238 1.3969 1.0741 1.3943 1.094 1.0952 1.0983 1.0986 1.0947 1.0961 1.4003 1.0954 1.3896 1.0871 1.4254 1.0894 1.523 1.1095 1.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 7 8 8 10 18 18 20 3 3 3 8 8 9 5 5 5 7 7 23 2 2 7 5 5 5 14 14 15 12 12 13 9 9 11 2 2 11 10 10 10 28 28 29 10 10 10 31 31 32 11 11 18 13 13 19 6 6 16 17 17 18 4 4 6 1 1 1 20 20 39 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 37 10 26 26 20 38 38 8 9 22 9 22 22 7 23 24 23 24 24 7 12 12 14 15 25 15 25 25 13 16 16 11 27 27 11 17 17 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 19 35 35 16 19 19 18 36 36 6 21 21 20 39 40 39 40 40 104.8195 110.7163 115.1376 109.7664 110.7956 125.4346 115.3081 119.1338 110.2908 110.5784 101.8447 111.6791 111.26 110.7866 114.2861 110.4612 106.9185 109.8018 109.3307 105.6416 113.8667 112.1169 134.0157 107.0241 113.8569 107.886 110.3388 108.7759 108.8249 105.86 134.7579 119.3821 106.8526 128.3279 124.8168 110.3505 125.9204 123.7291 111.1482 112.1243 110.7313 107.734 107.95 106.9502 111.796 111.1915 111.8482 107.585 107.0784 107.0816 117.5957 120.5667 121.8374 116.2584 121.5692 122.1723 122.1137 116.0088 121.8759 121.1585 119.043 119.7984 123.8859 120.8698 115.1856 111.7933 109.2201 108.5444 111.0441 108.9822 107.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 13 13 9 9 37 37 37 10 10 10 26 26 26 8 8 8 26 26 26 20 20 38 38 18 18 38 38 3 3 3 9 9 9 22 22 22 3 3 8 8 22 22 2 2 7 7 5 5 5 15 15 15 25 25 25 5 5 5 14 14 14 25 25 25 13 13 16 16 12 12 16 16 12 12 13 13 2 2 11 11 11 11 34 34 13 13 35 35 6 6 16 16 4 4 4 6 6 6 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 9 9 13 13 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 18 18 18 18 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 7 12 11 17 8 9 22 7 23 24 7 23 24 14 15 25 14 15 25 16 19 16 19 4 21 4 21 5 23 24 5 23 24 5 23 24 2 12 2 12 2 12 11 27 11 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 27 9 27 2 17 2 17 18 34 18 34 19 35 19 35 6 19 6 19 18 36 18 36 17 36 17 36 1 39 40 1 39 40 179.6042 -0.1301 0.223 -179.8013 -65.3697 58.6518 176.4308 -81.2554 43.1498 157.6241 44.5728 168.978 -76.5477 -161.8671 75.9334 -44.9612 72.8367 -49.3628 -170.2574 -2.6965 177.7506 -178.6018 1.8454 2.8951 -179.8785 178.657 -4.1167 -55.5715 179.6727 64.2057 -178.9552 56.289 -59.178 56.6802 -68.0757 176.4574 -73.867 105.7906 49.3535 -130.9888 173.983 -6.3594 -0.0105 179.4112 -179.6726 -0.2509 172.9429 -66.405 52.9605 -62.6816 57.9704 177.3359 56.6255 177.2775 -63.3569 -58.3422 -178.6085 61.7307 -178.6962 61.0375 -58.6233 62.0263 -58.24 -177.9008 0.1453 -179.3021 -179.9245 0.6281 -0.2324 179.7912 179.8245 -0.1519 -179.8867 -0.067 0.0362 179.8559 -179.8635 0.1719 0.1092 -179.8554 -179.4164 0.1104 0.7664 -179.7069 0.042 -179.8723 -179.9937 0.0921 179.3992 -0.6872 -0.1548 179.7589 -135.9128 101.8307 -15.9292 46.7697 -75.4868 166.7533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71373 LenC2= 11013 LenP2D= 34462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.89D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00257 0.00309 0.00381 0.00479 0.00580 0.00782 0.01186 0.01278 0.01423 0.01433 0.01583 0.01685 0.01705 0.01727 0.01782 0.01886 0.01940 0.01967 0.02017 0.02107 0.02134 0.02160 0.02197 0.03530 0.03810 0.04285 0.04632 0.04881 0.05373 0.05447 0.05489 0.05516 0.05534 0.05582 0.05969 0.06555 0.06816 0.08517 0.09412 0.12927 0.13141 0.14377 0.15403 0.15907 0.15977 0.16000 0.16000 0.16002 0.16004 0.16008 0.16016 0.16067 0.16086 0.16109 0.16329 0.17588 0.17864 0.18509 0.18818 0.21012 0.21900 0.22452 0.23184 0.23506 0.23606 0.24138 0.24661 0.24737 0.25188 0.25419 0.26425 0.28271 0.28780 0.29233 0.29542 0.31213 0.31334 0.31741 0.31902 0.32310 0.32532 0.32648 0.33104 0.33582 0.33899 0.34123 0.34157 0.34254 0.34314 0.34358 0.34817 0.34919 0.35187 0.36250 0.36649 0.36934 0.37967 0.40344 0.40863 0.41248 0.42012 0.42380 0.43286 0.43655 0.43875 0.44873 0.45182 0.46233 0.47142 0.49871 0.50643 0.51400 0.91311 RFO step: Lambda=-1.05908485D-07. 1 2 3 0.00148517 0.00000112 0.00000000 0.00000035 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 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.59181 2.71031 2.66533 2.81043 1.87679 2.40124 2.76651 2.80083 1.94371 2.69972 2.59717 1.94070 2.95866 2.82217 2.08019 2.09121 2.09810 2.60906 2.91657 2.94241 2.09790 2.74808 2.69294 2.67424 2.05643 2.64636 2.08742 2.09364 2.08530 2.09029 2.09120 2.09157 2.67650 2.06184 2.66226 2.06525 2.70369 2.07232 2.89674 2.07817 2.07807 1.84501 1.87996 2.08830 1.95416 1.98395 2.23909 2.03337 2.01072 1.89642 1.94562 1.81459 1.97300 1.92409 1.90365 1.98357 1.90754 1.92475 1.91058 1.86679 1.86680 2.00082 1.92975 2.35230 1.88859 2.01250 1.86191 1.93133 1.88569 1.87899 1.85302 2.34027 2.08987 1.87678 2.19185 2.21451 1.92018 2.20715 2.15585 1.93743 1.93074 1.92520 1.87987 1.90081 1.88842 1.94606 1.93123 1.93066 1.87400 1.89234 1.88748 2.05176 2.13538 2.09605 2.03255 2.12804 2.12260 2.13735 2.02757 2.11827 2.11807 2.08124 2.08388 2.20650 2.02643 2.05026 2.01840 1.84790 1.84763 1.91195 1.91145 1.92425 -3.12428 -0.00575 0.00860 -3.13001 -1.30236 0.88327 2.93170 -1.68649 0.45332 2.50080 0.69934 2.83915 -1.39655 -3.02332 1.08702 -0.99812 0.88600 -1.28685 2.91119 0.00416 -3.13851 -3.13604 0.00448 0.00133 -3.13909 3.14155 0.00113 -0.94466 -3.08279 1.18372 -3.11414 1.03091 -0.98576 1.03336 -1.10477 -3.12145 -1.07319 2.09883 1.06916 -2.04201 -3.06696 0.10506 0.00078 3.13268 3.11284 -0.03845 3.07649 -1.12076 0.96794 -0.98620 1.09973 -3.09476 1.06682 -3.13044 -1.04174 -1.05855 3.14012 1.04875 3.07427 0.98976 -1.10162 1.01715 -1.06737 3.12444 0.00447 -3.12727 3.13685 0.00512 -0.00821 3.13051 3.14100 -0.00347 -3.12887 0.01081 0.00254 -3.14097 3.14080 -0.00258 0.00256 -3.14082 3.13943 -0.00103 -0.00029 -3.14075 -0.00092 3.14068 -3.14073 0.00087 -3.14031 0.00128 0.00022 -3.14138 -3.14116 1.05629 -1.05617 -0.00062 -2.08636 2.08437 0.00011 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00008 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 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0.00011 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00005 0.00000 0.00004 -0.00005 0.00003 -0.00002 0.00000 0.00001 0.00005 -0.00006 0.00002 -0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00015 0.00009 -0.00016 -0.00011 0.00002 0.00011 0.00007 0.00006 0.00058 -0.00009 0.00007 0.00001 -0.00059 -0.00062 -0.00047 -0.00017 0.00002 0.00006 -0.00019 0.00000 0.00004 -0.00045 -0.00053 -0.00047 -0.00039 -0.00047 -0.00041 0.00057 0.00056 0.00045 0.00045 0.00021 -0.00060 0.00032 -0.00048 -0.00023 -0.00038 -0.00044 -0.00023 -0.00038 -0.00044 -0.00041 -0.00056 -0.00061 0.00130 0.00218 0.00120 0.00208 0.00128 0.00217 0.00008 0.00010 -0.00078 -0.00076 -0.00011 -0.00005 -0.00011 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00057 -0.00063 -0.00063 -0.00070 -0.00075 -0.00075 -0.00070 -0.00076 -0.00076 -0.00004 -0.00006 -0.00002 -0.00004 -0.00002 0.00003 -0.00003 0.00002 -0.00004 0.00011 -0.00003 0.00013 0.00007 0.00008 0.00001 0.00002 0.00000 0.00000 -0.00015 -0.00015 -0.00004 -0.00011 -0.00004 -0.00012 0.00003 0.00011 0.00003 0.00011 0.00012 0.00029 0.00009 0.00085 0.00101 0.00082 0.00044 0.00001 -0.00002 0.00013 -0.00003 0.00005 -0.00010 0.00006 0.00001 0.00004 -0.00004 -0.00002 0.00009 -0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00002 0.00006 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00016 -0.00002 0.00001 0.00001 -0.00008 0.00014 -0.00003 0.00006 0.00003 -0.00003 0.00000 -0.00008 0.00001 -0.00004 0.00003 -0.00002 0.00008 0.00005 -0.00002 -0.00007 0.00009 -0.00008 0.00003 -0.00005 0.00000 0.00003 0.00007 0.00003 -0.00007 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00006 0.00005 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00003 0.00006 -0.00006 0.00000 -0.00017 -0.00014 0.00001 0.00015 0.00010 0.00003 0.00041 -0.00006 0.00003 -0.00003 -0.00061 -0.00062 -0.00054 -0.00074 -0.00060 -0.00061 -0.00051 -0.00037 -0.00038 -0.00059 -0.00066 -0.00060 -0.00079 -0.00085 -0.00080 0.00041 0.00039 0.00032 0.00030 0.00030 -0.00060 0.00039 -0.00052 -0.00107 -0.00115 -0.00119 -0.00105 -0.00113 -0.00118 -0.00117 -0.00125 -0.00129 0.00078 0.00139 0.00071 0.00133 0.00077 0.00138 0.00006 0.00007 -0.00053 -0.00052 0.00003 0.00009 0.00005 0.00011 0.00017 0.00013 0.00008 0.00014 0.00010 -0.00056 -0.00059 -0.00063 -0.00066 -0.00070 -0.00073 -0.00064 -0.00068 -0.00071 -0.00004 -0.00005 -0.00003 -0.00003 0.00001 0.00007 -0.00001 0.00005 -0.00004 0.00012 -0.00002 0.00014 0.00003 0.00007 -0.00003 0.00000 -0.00004 -0.00002 -0.00020 -0.00018 -0.00001 -0.00008 -0.00005 -0.00012 0.00006 0.00012 0.00003 0.00010 0.00029 0.00047 0.00026 0.00110 0.00128 0.00108 3.59225 2.71032 2.66531 2.81056 1.87676 2.40129 2.76641 2.80088 1.94373 2.69975 2.59713 1.94068 2.95875 2.82213 2.08015 2.09123 2.09811 2.60905 2.91656 2.94236 2.09786 2.74810 2.69300 2.67420 2.05645 2.64634 2.08745 2.09363 2.08531 2.09024 2.09123 2.09158 2.67652 2.06183 2.66229 2.06526 2.70366 2.07233 2.89658 2.07815 2.07808 1.84503 1.87987 2.08844 1.95413 1.98401 2.23912 2.03334 2.01073 1.89635 1.94563 1.81456 1.97303 1.92407 1.90373 1.98362 1.90752 1.92467 1.91067 1.86670 1.86683 2.00078 1.92975 2.35233 1.88866 2.01253 1.86184 1.93132 1.88569 1.87898 1.85300 2.34030 2.08985 1.87679 2.19179 2.21456 1.92018 2.20716 2.15585 1.93746 1.93075 1.92521 1.87990 1.90077 1.88838 1.94605 1.93127 1.93062 1.87401 1.89231 1.88751 2.05177 2.13538 2.09603 2.03257 2.12801 2.12260 2.13736 2.02754 2.11829 2.11804 2.08124 2.08390 2.20656 2.02636 2.05026 2.01823 1.84777 1.84763 1.91211 1.91155 1.92429 -3.12388 -0.00581 0.00863 -3.13005 -1.30297 0.88265 2.93116 -1.68723 0.45271 2.50019 0.69883 2.83877 -1.39694 -3.02391 1.08636 -0.99872 0.88520 -1.28771 2.91039 0.00457 -3.13812 -3.13572 0.00478 0.00163 -3.13969 -3.14125 0.00061 -0.94574 -3.08395 1.18252 -3.11520 1.02978 -0.98694 1.03219 -1.10602 -3.12274 -1.07240 2.10022 1.06988 -2.04068 -3.06619 0.10644 0.00084 3.13275 3.11231 -0.03897 3.07652 -1.12068 0.96798 -0.98609 1.09990 -3.09463 1.06690 -3.13030 -1.04164 -1.05910 3.13953 1.04812 3.07361 0.98906 -1.10235 1.01651 -1.06804 3.12373 0.00443 -3.12732 3.13683 0.00508 -0.00820 3.13058 3.14099 -0.00342 -3.12891 0.01093 0.00252 -3.14083 3.14083 -0.00251 0.00252 -3.14082 3.13939 -0.00104 -0.00049 -3.14093 -0.00093 3.14060 -3.14078 0.00075 -3.14025 0.00140 0.00026 -3.14127 -3.14087 1.05676 -1.05590 0.00048 -2.08508 2.08545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000015 0.006232 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.082589e-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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 20 21 21 21 9 13 7 37 20 8 10 26 18 20 38 8 9 22 23 24 12 14 15 25 12 13 16 27 17 28 29 30 31 32 33 18 34 19 35 19 36 21 39 40 1.9007 1.4342 1.4104 1.4872 0.9932 1.2707 1.464 1.4821 1.0286 1.4286 1.3744 1.027 1.5657 1.4934 1.1008 1.1066 1.1103 1.3807 1.5434 1.5571 1.1102 1.4542 1.425 1.4151 1.0882 1.4004 1.1046 1.1079 1.1035 1.1061 1.1066 1.1068 1.4163 1.0911 1.4088 1.0929 1.4307 1.0966 1.5329 1.0997 1.0997 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 7 8 8 10 18 18 20 3 3 3 8 8 9 5 5 5 7 7 23 2 2 7 5 5 5 14 14 15 12 12 13 9 9 11 2 2 11 10 10 10 28 28 29 10 10 10 31 31 32 11 11 18 13 13 19 6 6 16 17 17 18 4 4 6 1 1 1 20 20 39 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 37 10 26 26 20 38 38 8 9 22 9 22 22 7 23 24 23 24 24 7 12 12 14 15 25 15 25 25 13 16 16 11 27 27 11 17 17 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 19 35 35 16 19 19 18 36 36 6 21 21 20 39 40 39 40 40 105.7114 107.7135 119.6509 111.9652 113.672 128.2903 116.5037 115.206 108.6571 111.4759 103.9686 113.0445 110.2424 109.071 113.6502 109.2938 110.2798 109.468 106.9591 106.9598 114.6387 110.5664 134.7767 108.2083 115.3075 106.6797 110.6569 108.0422 107.6582 106.1701 134.0873 119.7407 107.5315 125.5837 126.8822 110.0183 126.4603 123.5212 111.0065 110.6233 110.3059 107.7085 108.9081 108.1983 111.5009 110.6515 110.6186 107.3722 108.4232 108.1445 117.5573 122.348 120.0946 116.4566 121.9274 121.6159 122.4609 116.1713 121.3678 121.3563 119.2464 119.3973 126.4231 116.1057 117.4713 115.6456 105.8769 105.8611 109.5469 109.518 110.2517 -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|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 13 13 9 9 37 37 37 10 10 10 26 26 26 8 8 8 26 26 26 20 20 38 38 18 18 38 38 3 3 3 9 9 9 22 22 22 3 3 8 8 22 22 2 2 7 7 5 5 5 15 15 15 25 25 25 5 5 5 14 14 14 25 25 25 13 13 16 16 12 12 16 16 12 12 13 13 2 2 11 11 11 11 34 34 13 13 35 35 6 6 16 16 4 4 4 6 6 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 9 9 13 13 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 18 18 18 18 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 7 12 11 17 8 9 22 7 23 24 7 23 24 14 15 25 14 15 25 16 19 16 19 4 21 4 21 5 23 24 5 23 24 5 23 24 2 12 2 12 2 12 11 27 11 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 27 9 27 2 17 2 17 18 34 18 34 19 35 19 35 6 19 6 19 18 36 18 36 17 36 17 36 1 39 40 1 39 -179.0082 -0.3297 0.493 -179.3365 -74.6196 50.6075 167.9739 -96.6287 25.9731 143.2853 40.0692 162.6711 -80.0167 -173.2232 62.2817 -57.1879 50.7638 -73.7313 166.7991 0.2386 -179.8232 -179.6816 0.2566 0.0763 -179.8563 -180.0026 0.0647 -54.1251 -176.631 67.822 -178.4273 59.0668 -56.4802 59.2072 -63.2987 -178.8457 -61.4891 120.254 61.2586 -116.9983 -175.7239 6.0192 0.0446 179.4893 178.3524 -2.203 176.27 -64.215 55.4587 -56.5052 63.0098 -177.3165 61.1242 -179.3608 -59.6871 -60.6503 179.9159 60.0889 176.1427 56.7089 -63.1181 58.2783 -61.1555 179.0174 0.256 -179.1793 179.7285 0.2932 -0.4705 179.365 179.9658 -0.1987 -179.2709 0.6193 0.1456 -179.9641 179.9544 -0.1479 0.1465 -179.9557 179.8763 -0.0588 -0.0166 -179.9517 -0.0526 179.9478 -179.9507 0.0497 -179.9264 0.0733 0.0126 -179.9877 -179.9753 60.521 -60.5139 -0.0357 -119.5394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.6250999999998 AuxInfo=1/0/N:14,15,19,17,16,12,21,8,10,11,18,7,13,9,20,1,5,6,3,4,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,20.1/rA:40ClOOO1NNCCC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5s7;s2s7;s5;;s9s11;s2s11;s10;s10;s11;s13;s6s16;s17s18;s4s6;s1s20;s7;s8;s8;s10;s5;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s3;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.420709 0.000000 10.765794 3.020494 0.000000 3.756475 6.414172 8.376391 0.000000 12.577812 4.280431 2.934935 10.022681 0.000000 3.027134 5.571208 8.077396 2.310156 9.641242 0.000000 10.312301 2.441894 1.430313 7.688419 2.544243 7.459856 0.000000 11.124152 2.880529 2.445885 8.631673 1.479299 8.174539 1.549127 0.000000 8.830238 1.418592 2.404841 6.286897 3.851731 5.965253 1.494813 2.518948 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5.850978 4.795168 6.506278 6.063500 8.798818 10.261762 2.869935 3.746107 2.615736 5.291936 2.929216 4.513705 6.560508 5.336533 5.732025 4.854648 6.122612 4.759960 6.561802 4.801993 6.908455 0.000000 2.388746 6.116091 8.814045 3.224007 10.316081 1.026974 8.199645 8.864019 6.712217 11.217647 4.520214 5.937543 4.707960 12.658787 11.166602 3.387703 3.951785 2.098836 2.544276 2.036108 2.555437 8.700846 8.704603 8.526777 11.112756 10.632090 6.482937 13.403608 12.930077 12.859058 10.238330 12.003489 11.406341 3.754834 4.646448 2.283359 8.432269 0.000000 2.442484 8.570062 11.047947 2.695108 12.319523 3.198808 10.190373 10.886776 8.739308 12.923648 6.480363 7.611751 7.216547 14.450335 12.590226 5.086029 6.867630 4.507812 5.554891 2.164988 1.099721 10.406706 10.487099 10.794597 12.712744 12.752805 7.728768 15.016609 14.800880 14.797278 11.536281 13.234926 12.908000 4.688088 7.721133 5.526260 10.894322 3.309796 0.000000 2.442223 8.565971 10.846139 2.694591 12.503565 3.197768 10.185574 11.092941 8.730887 13.197678 6.475200 7.602260 7.213250 14.694466 12.795334 5.081427 6.865912 4.505677 5.554227 2.164579 1.099669 10.385411 10.851308 11.011380 13.136669 12.800769 7.714326 15.320335 14.914519 15.087128 11.769955 13.508975 12.961763 4.681868 7.720373 5.527596 10.676575 3.309040 1.804401 0.000000 0.9445178 0.0760053 0.0728721 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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14196 NPrTT= 71373 LenC2= 10923 LenP2D= 34124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.23D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1376.53713310984 -1376.44356360407 0.093569505777 -1376.77209503181 -0.328531427740 -1376.80800348447 -0.035908452660 -1376.93756244171 -0.129558957244 -1376.94558405351 -0.008021611796 -1376.94730742753 -0.001723374024 -1376.94773668898 -0.000429261450 -1376.94776005910 -0.000023370118 -1376.94771364968 0.000046409420 -1376.94771769165 -0.000004041975 -1376.94771559346 0.000002098197 -1376.94771862045 -0.000003026993 -1376.94771871396 -0.000000093513 -1376.94771871711 -0.000000003145 -1376.94771871722 -0.000000000116 -1376.94771871722 0.000000000001 -1376.94771871723 -0.000000000006 -1376.94771872 18 1.372099968985e+03 -6.613928286067e+03 2.174127984271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.47769325e-01 -7.90169218e-01 3.13160966e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025122274 -0.013763224 -0.036962317 0.001843890 -0.001300501 -0.001593729 -0.014469604 0.012103287 -0.027940915 -0.033260175 0.057491795 0.030852954 0.009195167 0.000642688 0.014224839 -0.004783582 0.003704792 0.001152158 0.008054979 0.006544949 0.022071613 -0.004972462 -0.011463471 -0.001417140 -0.020147016 0.003165278 0.003270375 -0.003219731 -0.007552305 -0.004186741 -0.010544391 -0.008352422 -0.006360397 0.014261032 -0.002147835 0.000868241 0.001896338 -0.000705889 -0.000410206 -0.000823966 -0.005021890 0.005237453 0.002358362 0.005239672 0.004428094 -0.000222689 0.015000338 0.008967545 -0.010877857 -0.002349243 -0.003118908 0.018912618 -0.004225686 0.000940327 0.009893300 0.001407235 0.002227129 0.025111602 -0.057304405 -0.026728660 -0.005112319 0.016062684 0.038998665 0.012166832 -0.015574955 -0.004812429 -0.004124483 0.001774550 -0.002144664 0.002802302 0.005936854 0.001627828 -0.002207775 0.000983642 -0.008427466 -0.002094042 0.000368569 -0.003497013 -0.004996870 0.008252927 0.004420362 -0.004468520 0.003616984 0.006166280 -0.001390653 0.004549376 -0.006530484 0.001786849 -0.003661097 0.000323350 -0.000978870 0.002356273 0.003676016 -0.003638992 0.002616507 0.006785777 -0.002983050 0.000393277 -0.006662436 0.001256010 -0.004839363 -0.002467875 -0.000811139 -0.003398770 -0.002133931 0.004328845 -0.002536257 -0.000933278 0.003042495 -0.004731599 -0.003290045 0.002465729 0.003469104 0.000645230 -0.001845952 0.000505210 -0.003659941 -0.006524489 -0.007257079 -0.003605659 0.057491795 0.012722054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1376.97232831703 -1376.97236124054 -0.000032923510 -1376.97236115967 0.000000080879 -1376.97241495161 -0.000053791941 -1376.97241831872 -0.000003367112 -1376.97241696513 0.000001353592 -1376.97241847928 -0.000001514155 -1376.97241853329 -0.000000054009 -1376.97241853397 -0.000000000684 -1376.97241853408 -0.000000000109 -1376.97241853412 -0.000000000040 -1376.97241853 11 1.371280138596e+03 -6.566665607040e+03 2.150882215401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. Fock matrices will be formed incrementally for 20 cycles. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715135 -18.834577 -18.767377 -18.760483 -14.061096 -13.971928 -10.030047 -9.980751 -9.972491 -9.970132 -9.968872 -9.966446 -9.929687 -9.928379 -9.927825 -9.927028 -9.925269 -9.918478 -9.916354 -9.881193 -9.879484 -9.193753 -7.019235 -7.006508 -7.005355 -1.021161 -0.973255 -0.933459 -0.883955 -0.817876 -0.798117 -0.785060 -0.744794 -0.713964 -0.698679 -0.685987 -0.662720 -0.646615 -0.614227 -0.600021 -0.577302 -0.561765 -0.539615 -0.537243 -0.523131 -0.503737 -0.471231 -0.461742 -0.451376 -0.447447 -0.435310 -0.425852 -0.408099 -0.406921 -0.402604 -0.399325 -0.396502 -0.386260 -0.380097 -0.377713 -0.375153 -0.367369 -0.361213 -0.349982 -0.349893 -0.341253 -0.332761 -0.326743 -0.315148 -0.310291 -0.298288 -0.292395 -0.291614 -0.287508 -0.281375 -0.274997 -0.268871 -0.233873 -0.227276 -0.212669 -0.206652 -0.160859 -0.069908 -0.062638 -0.053876 -0.017077 0.000998 0.032883 0.059921 0.069367 0.076627 0.084334 0.088594 0.098833 0.100886 0.104808 0.109378 0.115321 0.120055 0.125006 0.132582 0.133720 0.140364 0.145356 0.153285 0.155997 0.160940 0.165614 0.167626 0.169210 0.174923 0.181302 0.191578 0.195700 0.198866 0.207836 0.211079 0.220568 0.223134 0.232380 0.240838 0.243004 0.247760 0.257557 0.263453 0.268555 0.276386 0.278736 0.289450 0.294103 0.300183 0.304266 0.304818 0.315698 0.320760 0.324332 0.339053 0.343968 0.345532 0.348033 0.352435 0.358936 0.366006 0.370704 0.375765 0.380358 0.385191 0.391801 0.399020 0.406747 0.408439 0.415794 0.421359 0.439235 0.444445 0.459934 0.464827 0.469095 0.475809 0.480648 0.500038 0.504907 0.514468 0.542274 0.561000 0.561836 0.568292 0.572863 0.587991 0.600362 0.618959 0.633155 0.637367 0.650167 0.666561 0.679064 0.683703 0.708874 0.719982 0.732665 0.741126 0.762021 0.770701 0.770813 0.790357 0.803089 0.806235 0.819612 0.843163 0.868022 0.876341 0.889824 0.903949 0.921317 0.930322 0.937609 0.943179 0.947239 0.954015 0.970229 0.986693 1.010788 1.019664 1.024996 1.039110 1.046539 1.057132 1.058716 1.098041 1.100236 1.110542 1.116222 1.127951 1.137881 1.150233 1.164494 1.186758 1.234577 1.245294 1.259345 1.292128 1.318123 1.355536 1.374766 1.391764 1.428461 1.445996 1.526788 1.669385 1.685542 1.787785 5.874121 5.894931 5.911247 8.683129 22.291054 22.382595 22.433705 22.503480 22.520538 22.558243 22.567129 22.578826 22.615548 22.633535 22.647038 22.671588 22.708760 22.732479 22.780149 31.481851 31.519688 41.493433 41.525601 41.535190 217.562494 137.017086 29.115833 29.118559 29.117511 22.044353 22.048676 15.957900 15.956199 15.954937 15.953270 15.956985 15.957734 15.952852 15.954669 15.961472 15.955232 15.958247 15.953380 15.953422 15.956858 15.956623 21.398436 20.480292 20.496504 20.498330 2.465256 2.444120 2.508582 2.126443 1.761464 1.967488 2.201403 1.746074 1.727531 1.774796 1.601574 1.991104 1.690552 1.367855 1.704177 1.555709 1.531498 1.752995 1.491027 1.343324 1.462556 1.486747 1.664314 1.653109 1.060649 1.334561 1.276139 1.392871 1.316709 1.450018 1.517866 1.470551 1.443889 1.312629 1.439972 1.436100 2.016653 1.797689 1.372882 1.620775 1.241386 1.077907 1.488650 1.732092 1.346565 1.825084 1.266741 2.298218 1.436910 2.033216 1.545274 1.853473 2.246574 2.434300 1.426715 1.684823 1.747126 1.624133 1.933804 2.599951 1.849764 1.807919 1.834516 1.534276 1.484049 1.442600 1.278410 1.393591 1.270660 1.459422 1.351642 1.587380 1.384258 1.339101 1.468460 1.216732 1.494053 1.510853 1.660263 1.352313 1.596113 1.536327 1.128608 1.490633 1.396282 1.328198 1.611028 1.500279 1.220920 1.324304 1.583345 1.896646 1.437579 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22403 0.97424 1.01172 1.08439 0.92643 1.79772 1.79053 1.79898 0.22813 0.22866 0.22807 0.85363 0.76341 0.87039 0.91017 0.73889 0.90431 1.13238 0.85928 0.95162 0.90992 1.03681 1.15896 1.22396 0.23999 0.35102 0.42899 1.13239 0.85943 0.94814 0.92212 1.25700 1.19234 0.97580 0.48101 0.40484 0.26019 1.13254 0.85917 0.97500 0.86781 1.23906 1.06207 1.06941 0.39299 0.29293 0.36215 1.15927 0.83113 0.82760 0.72336 0.91752 1.21693 0.93486 0.10307 0.46047 0.10464 1.15913 0.83112 0.82477 0.73949 0.98177 1.04414 1.09860 0.17506 0.23203 0.36041 1.17441 0.81385 0.73491 0.65554 0.86915 0.95592 0.73552 0.09538 0.24198 0.04028 1.17434 0.81423 0.73370 0.62600 0.80241 0.89249 0.93608 0.05797 0.15415 0.24229 1.17450 0.81388 0.77663 0.32877 0.92952 0.75887 0.82225 -0.17201 -0.05094 0.16373 1.17442 0.81422 0.73598 0.52284 0.85130 0.87034 0.84500 0.03174 0.09739 0.11228 1.17431 0.81393 0.75433 0.40620 0.93131 0.86769 0.82995 -0.15745 -0.07510 0.10486 1.17427 0.81407 0.73959 0.58829 0.88416 0.91107 0.85637 0.10160 0.23036 0.24705 1.17436 0.81386 0.76851 0.33075 0.75513 0.93112 0.87510 0.01931 0.03836 0.14035 1.17426 0.81430 0.72589 0.69233 0.86545 0.92713 0.91197 0.13747 0.23245 0.22238 1.17429 0.81432 0.72793 0.67780 0.91099 0.87200 0.91429 0.22054 0.13945 0.22421 1.17429 0.81396 0.74302 0.61468 0.89650 0.90454 0.83566 0.11024 0.22004 0.22662 1.17432 0.81414 0.74761 0.54859 0.90679 0.89607 0.83348 0.03000 0.17862 0.21599 1.17437 0.81408 0.76239 0.32129 0.80965 0.90950 0.85443 -0.11763 -0.11532 0.07752 1.17433 0.81412 0.74530 0.57550 0.92333 0.87326 0.82795 0.17697 0.13923 0.20621 1.17451 0.81422 0.79162 0.22388 0.89375 0.81846 0.78030 0.00153 0.11055 0.14401 1.17448 0.81398 0.73551 0.84103 0.85427 0.80854 0.93050 0.12875 0.15525 0.22895 0.51624 0.22698 0.51314 0.26942 0.51290 0.25132 0.51816 0.27803 0.49825 0.23104 0.51008 0.21610 0.51061 0.28239 0.50962 0.28799 0.50953 0.25239 0.51391 0.28025 0.50959 0.27878 0.50910 0.27981 0.50398 0.17407 0.51151 0.23337 0.51419 0.25427 0.48421 0.16586 0.48478 0.19181 0.50410 0.19799 0.50409 0.19773 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.077555 -0.292915 -0.433277 -0.253124 -0.278842 -0.446514 -0.316930 -0.433656 0.454811 -0.055504 0.349974 -0.546826 0.153142 -0.703629 -0.675827 -0.539563 -0.345601 0.509716 -0.456216 0.247175 -0.671257 0.256780 0.217440 0.235778 0.203806 0.270718 0.273824 0.207004 0.202388 0.238087 0.205835 0.211632 0.211095 0.321950 0.255119 0.231532 0.349929 0.323411 0.297913 0.298178 0.00000 2.83520300e-01 -4.98466270e-01 1.14694915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7206 -1.2670 0.2915 1.4864 -126.8668 -133.8473 -131.6541 -5.7867 -6.9077 4.9122 3.9226 -3.0579 -0.8647 -5.7867 -6.9077 4.9122 -68.8930 64.9782 -26.3168 -13.4726 62.8880 30.7864 -30.4612 6.2348 -22.9039 -9.2970 -16736.3755 -873.3539 -792.5035 146.2882 0.3262 -100.0302 -168.2484 -17.3192 -167.8476 -3013.0651 -2832.8685 -283.1031 -8.4199 -77.0886 -1.1085 0 -1376.9724185 9.535E-9 2.546E-5 2.9163299,-2.2734685,-0.6428614,-4.3022942,-5.1357033,3.6521286 C01 [X(C15H19Cl1N2O3)] 0.2835203 -0.4984663 0.1146949 @ 0.000049589 -0.000086603 -0.000048625 0.000004408 0.000019686 0.000004307 -0.000015765 -0.000036708 -0.000045458 -0.000005747 -0.000016481 0.000028102 0.000064107 -0.000032414 0.000057796 0.000060392 -0.000018886 0.000006662 0.000015546 0.000014985 0.000026280 -0.000022731 0.000015335 -0.000021236 0.000008514 0.000032127 -0.000022726 -0.000029817 0.000022031 -0.000001799 0.000025495 0.000024342 0.000024742 -0.000030405 -0.000032595 0.000015334 -0.000006070 -0.000036266 -0.000028120 0.000016797 0.000017254 0.000001687 0.000014365 -0.000033666 0.000012607 0.000010374 0.000003835 -0.000017691 -0.000014850 0.000004388 0.000010808 -0.000025401 -0.000003668 0.000009544 0.000034829 0.000007383 0.000004244 0.000012076 0.000059874 -0.000073110 -0.000093863 0.000054203 0.000059418 0.000007599 -0.000018284 -0.000015752 -0.000010735 -0.000006440 0.000003897 -0.000009380 -0.000002500 -0.000006389 0.000004399 0.000005544 -0.000026927 0.000002188 0.000007649 -0.000000996 0.000001733 0.000015807 0.000001600 -0.000023096 -0.000003992 0.000016398 0.000004670 -0.000005385 -0.000002586 -0.000009279 -0.000010565 0.000002985 -0.000026823 -0.000000032 -0.000002664 -0.000012953 0.000003328 0.000019267 0.000010717 0.000002971 -0.000011384 -0.000007613 -0.000006916 0.000007217 -0.000006416 -0.000002837 -0.000008010 0.000002501 -0.000005871 0.000001219 0.000004557 0.000023130 0.000005905 -0.000023748 0.000008147 0.000005389 0.000016969 0.000007245 -0.000005725 0.000002868 0.000010847 0.000013790 291.6250999999998 AuxInfo=1/0/N:14,15,19,17,16,12,21,8,10,11,18,7,13,9,20,1,5,6,3,4,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,20.1/rA:40ClOOO1NNCCC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5s7;s2s7;s5;;s9s11;s2s11;s10;s10;s11;s13;s6s16;s17s18;s4s6;s1s20;s7;s8;s8;s10;s5;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s3;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000194324 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H19ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6250999999998 0 1 AuxInfo=1/0/N:14,15,19,17,16,12,21,8,10,11,18,7,13,9,20,1,5,6,3,4,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,20.1/rA:40ClOOO1NNCCC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5s7;s2s7;s5;;s9s11;s2s11;s10;s10;s11;s13;s6s16;s17s18;s4s6;s1s20;s7;s8;s8;s10;s5;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s3;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26004.inp" -scrdir="/scratch/" chk=000194324-Freq.chk nprocshared=4 mem=3GB #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 000194324 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000141 0.000046 0.057655 0.021435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.109498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.5308261321 256 592 256 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.6250999999998 AuxInfo=1/0/N:14,15,19,17,16,12,21,8,10,11,18,7,13,9,20,1,5,6,3,4,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,20.1/rA:40ClOOO1NNCCC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5s7;s2s7;s5;;s9s11;s2s11;s10;s10;s11;s13;s6s16;s17s18;s4s6;s1s20;s7;s8;s8;s10;s5;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s3;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.499219 0.000000 11.153370 2.973230 0.000000 4.079642 6.575083 8.710243 0.000000 12.658181 4.391030 2.911902 10.128607 0.000000 3.030072 5.603705 8.197495 2.361632 9.693559 0.000000 10.522653 2.464401 1.487213 7.867092 2.536422 7.510649 0.000000 11.201507 3.046589 2.480493 8.750170 1.463973 8.245878 1.565656 0.000000 9.029702 1.434237 2.463416 6.467744 3.855560 6.017636 1.493426 2.551890 0.000000 13.500462 5.556356 4.060873 10.691326 1.482134 10.522572 3.482030 2.546920 4.778866 0.000000 6.782419 2.322959 4.589627 4.295376 6.049870 3.755644 3.771725 4.646856 2.287043 6.878209 0.000000 8.142556 2.313977 3.647596 5.220097 5.007452 5.115416 2.653510 3.714419 1.380655 5.696913 1.454220 0.000000 7.089425 1.410433 4.236684 5.346953 5.707347 4.203070 3.649566 4.298741 2.267581 6.767946 1.425041 2.302116 0.000000 14.967583 6.827106 4.976777 12.207729 2.451185 11.989903 4.756192 3.834247 6.147846 1.543383 8.323488 7.146908 8.116298 0.000000 13.375889 5.828700 4.188195 10.214761 2.567913 10.371820 3.502504 3.190990 4.730608 1.557057 6.713773 5.364555 6.908716 2.549897 0.000000 5.509062 3.651600 5.962728 2.924054 7.424837 2.493802 5.156716 6.013365 3.686759 8.179594 1.415145 2.642162 2.456458 9.655740 7.927115 0.000000 6.316894 2.509573 5.363583 5.444453 6.806417 3.739287 4.935807 5.421518 3.634117 7.945409 2.489173 3.654093 1.400392 9.242096 8.216765 2.901069 0.000000 4.398557 4.175387 6.804177 3.015686 8.299276 1.428628 6.125644 6.855341 4.633568 9.179139 2.421408 3.845840 2.777385 10.624522 9.090206 1.416343 2.475766 0.000000 4.909059 3.735539 6.551640 4.417503 8.031302 2.427135 6.033244 6.605382 4.611400 9.074817 2.815969 4.233484 2.388253 10.439103 9.213870 2.482461 1.408808 1.430728 0.000000 2.912806 6.561286 8.962516 1.270681 10.433643 1.374364 8.196729 9.006699 6.729360 11.128777 4.450403 5.628440 5.213115 12.631569 10.810127 3.042660 4.981351 2.522528 3.749423 0.000000 1.900705 8.009843 10.461456 2.382976 11.941428 2.486430 9.720705 10.505742 8.247287 12.638770 5.962761 7.161079 6.631992 14.144976 12.325530 4.563994 6.222727 3.867636 4.880057 1.532892 0.000000 10.953111 3.390343 2.052779 7.958377 2.804828 7.923285 1.100788 2.203547 2.125168 3.311880 4.183135 2.828186 4.392301 4.603066 2.855344 5.467564 5.752575 6.602626 6.718950 8.448484 9.981168 0.000000 10.977935 3.399709 3.437804 8.419017 2.106754 8.051332 2.197902 1.106624 2.801564 2.626648 4.575135 3.657896 4.417237 4.076868 3.140863 5.834592 5.546291 6.722329 6.598924 8.728772 10.210856 2.558838 0.000000 10.889495 2.667586 2.752823 8.818147 2.121945 8.018180 2.167499 1.110266 2.743299 3.400179 4.623677 4.002899 3.951205 4.496117 4.258007 5.980685 4.865903 6.613678 6.144458 8.917319 10.376160 3.089057 1.781600 0.000000 13.352316 5.728747 4.780503 10.609616 2.091341 10.434336 3.949461 2.767489 5.029044 1.110160 6.938028 5.852904 6.838581 2.162365 2.169232 8.172758 7.958876 9.131157 9.035287 11.028983 12.508149 3.864088 2.438734 3.506382 0.000000 12.994650 4.570399 2.468967 10.492411 1.028567 10.021405 2.647124 2.080295 4.069926 2.116323 6.342625 5.288588 5.946904 2.634691 2.946708 7.746289 7.032294 8.608815 8.298807 10.785836 12.299877 2.907977 2.967554 2.576572 2.978192 0.000000 8.542703 3.361852 4.112308 5.197913 5.318382 5.569447 3.070989 4.177809 2.199761 5.758680 2.280027 1.088217 3.359213 7.216146 5.141008 3.095380 4.670071 4.457086 5.087574 5.835747 7.351603 2.833947 4.006220 4.694759 5.930712 5.611270 0.000000 15.672252 7.724458 5.929164 12.768991 3.422732 12.698085 5.594054 4.703317 6.948280 2.196473 9.055697 7.830332 8.960067 1.104616 2.778704 10.339705 10.120999 11.366226 11.266277 13.263466 14.770543 5.295595 4.758925 5.436340 2.517792 3.686563 7.782476 0.000000 15.258569 6.980361 4.724230 12.468539 2.744391 12.255200 4.806166 4.165805 6.278442 2.194091 8.528427 7.313170 8.312728 1.107906 2.826911 9.887319 9.456475 10.872432 10.679278 12.901933 14.428743 4.604493 4.628493 4.825785 3.092750 2.497921 7.369262 1.786656 0.000000 15.188115 6.982556 5.335126 12.660155 2.666544 12.258252 5.179239 4.036832 6.513248 2.186731 8.668642 7.612273 8.297067 1.103492 3.512088 10.018753 9.309741 10.877654 10.560055 12.989954 14.485947 5.240300 4.316323 4.450134 2.497236 2.876486 7.814798 1.796627 1.791307 0.000000 12.401553 5.232649 4.039060 9.163915 2.870921 9.413371 3.044966 2.951483 4.028169 2.215959 5.824825 4.466186 6.168494 3.520695 1.106135 6.969150 7.506625 8.174342 8.403591 9.792602 11.298980 2.296772 2.678921 4.053526 2.513922 3.378279 4.159951 3.788158 3.854618 4.370605 0.000000 14.158936 6.858131 5.287412 10.878649 3.507656 11.182157 4.577306 4.195148 5.733032 2.205542 7.602467 6.246434 7.882631 2.779439 1.106617 8.746889 9.193771 9.946355 10.140840 11.541376 13.037747 3.876085 3.984492 5.240513 2.520216 3.917679 5.910161 2.549465 3.158198 3.787074 1.783002 0.000000 13.629740 5.961859 3.845204 10.434260 2.853517 10.604455 3.508073 3.555273 4.831587 2.205266 6.891592 5.498639 7.083451 2.830601 1.106809 8.128138 8.411029 9.309271 9.430039 11.042516 12.568482 2.760223 3.791696 4.594214 3.098098 2.838461 5.251542 3.159006 2.657216 3.847068 1.795101 1.792338 0.000000 5.551546 4.524093 6.537287 2.207093 7.946683 2.742706 5.660498 6.583466 4.274420 8.549301 2.201224 3.013237 3.461701 10.050404 8.114885 1.091077 3.991910 2.178585 3.467581 2.759653 4.269761 5.773518 6.316798 6.702140 8.534598 8.288602 3.082123 10.652256 10.283462 10.505361 7.096675 8.848967 8.312256 0.000000 6.924411 2.824113 5.522877 6.479265 6.875801 4.616065 5.274142 5.579332 4.168608 8.121349 3.481770 4.480967 2.185004 9.311326 8.574689 3.993932 1.092881 3.473508 2.189379 5.922799 7.063267 6.211507 5.814871 4.839068 8.142270 7.052636 5.544063 10.245302 9.513713 9.259504 7.971383 9.580310 8.760909 5.084791 0.000000 4.432918 4.657410 7.477074 4.900370 8.938127 2.619586 7.032934 7.528977 5.646768 10.025418 3.912394 5.327891 3.388765 11.358148 10.239768 3.465556 2.167242 2.188580 1.096628 3.990577 4.826371 7.766033 7.536134 6.973363 9.959010 9.196063 6.181710 12.206227 11.607015 11.414657 9.450512 11.172301 10.465088 4.358854 2.517632 0.000000 10.793382 2.559764 0.993153 8.687652 3.341132 7.911572 2.024094 2.756132 2.572002 4.671507 4.488123 3.835749 3.847509 5.545373 5.016966 5.850978 4.795168 6.506278 6.063500 8.798818 10.261763 2.869935 3.746107 2.615735 5.291936 2.929216 4.513705 6.560508 5.336533 5.732024 4.854648 6.122612 4.759960 6.561803 4.801993 6.908455 0.000000 2.388746 6.116091 8.814045 3.224008 10.316081 1.026974 8.199645 8.864019 6.712217 11.217647 4.520214 5.937543 4.707960 12.658787 11.166602 3.387704 3.951786 2.098836 2.544276 2.036108 2.555437 8.700846 8.704604 8.526777 11.112757 10.632090 6.482937 13.403609 12.930078 12.859058 10.238330 12.003488 11.406341 3.754834 4.646448 2.283359 8.432270 0.000000 2.442484 8.570062 11.047947 2.695108 12.319524 3.198809 10.190374 10.886776 8.739308 12.923648 6.480363 7.611751 7.216547 14.450335 12.590226 5.086030 6.867630 4.507812 5.554891 2.164989 1.099721 10.406706 10.487100 10.794597 12.712745 12.752805 7.728768 15.016609 14.800881 14.797278 11.536282 13.234926 12.908001 4.688088 7.721133 5.526260 10.894323 3.309796 0.000000 2.442223 8.565971 10.846140 2.694592 12.503566 3.197768 10.185575 11.092941 8.730887 13.197678 6.475201 7.602260 7.213250 14.694466 12.795334 5.081428 6.865912 4.505678 5.554227 2.164580 1.099669 10.385411 10.851309 11.011380 13.136669 12.800769 7.714327 15.320335 14.914519 15.087128 11.769956 13.508976 12.961763 4.681868 7.720373 5.527596 10.676576 3.309040 1.804401 0.000000 C15H19ClN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.6250999999998 AuxInfo=1/0/N:14,15,19,17,16,12,21,8,10,11,18,7,13,9,20,1,5,6,3,4,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,20.1/rA:40ClOOO1NNCCC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5s7;s2s7;s5;;s9s11;s2s11;s10;s10;s11;s13;s6s16;s17s18;s4s6;s1s20;s7;s8;s8;s10;s5;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s3;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9445177 0.0760053 0.0728721 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= 14196 NPrTT= 71373 LenC2= 10923 LenP2D= 34124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.23D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1376.56630205231 -1376.20059262701 0.365709425304 -1376.70615429569 -0.505561668683 -1376.81919110145 -0.113036805757 -1376.94471184013 -0.125520738678 -1376.96823330730 -0.023521467170 -1376.97155777360 -0.003324466304 -1376.97229611621 -0.000738342606 -1376.97235444517 -0.000058328960 -1376.97236197542 -0.000007530256 -1376.97247465164 -0.000112676214 -1376.97247521667 -0.000000565030 -1376.97247266059 0.000002556077 -1376.97247879887 -0.000006138285 -1376.97247904518 -0.000000246308 -1376.97247905095 -0.000000005772 -1376.97247905119 -0.000000000232 -1376.97247905121 -0.000000000021 -1376.97247905119 0.000000000015 -1376.97247905 19 1.371279843198e+03 -6.566665307177e+03 2.150882158795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 7.00D+02 1.29D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 2.11D+02 4.04D+00. 120 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.01D+00 1.02D-01. 120 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 8.04D-04 3.72D-03. 82 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.17D-07 5.53D-05. 12 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.15D-11 2.98D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.73D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 576 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.928 0.925 190.468 7.503 11.980 115.905 533.586 -3.922 411.685 27.259 40.051 193.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3876S 2017-10-21T06:06:26.000+02:00 -100.71514 -18.83458 -18.76738 -18.76049 -14.06109 -13.97195 -10.03005 -9.98075 -9.97249 -9.97013 -9.96886 -9.96645 -9.92968 -9.92838 -9.92783 -9.92702 -9.92527 -9.91848 -9.91635 -9.88119 -9.87949 -9.19376 -7.01924 -7.00652 -7.00536 -1.02116 -0.97326 -0.93346 -0.88395 -0.81788 -0.79812 -0.78506 -0.74479 -0.71396 -0.69868 -0.68599 -0.66272 -0.64661 -0.61423 -0.60002 -0.57730 -0.56176 -0.53961 -0.53724 -0.52313 -0.50373 -0.47123 -0.46174 -0.45138 -0.44745 -0.43531 -0.42586 -0.40810 -0.40692 -0.40260 -0.39932 -0.39650 -0.38626 -0.38010 -0.37771 -0.37515 -0.36737 -0.36121 -0.34998 -0.34989 -0.34125 -0.33276 -0.32674 -0.31515 -0.31029 -0.29829 -0.29240 -0.29162 -0.28751 -0.28137 -0.27500 -0.26887 -0.23387 -0.22728 -0.21267 -0.20665 -0.16087 -0.06990 -0.06264 -0.05388 -0.01707 0.00100 0.03289 0.05993 0.06938 0.07664 0.08434 0.08860 0.09884 0.10089 0.10481 0.10938 0.11533 0.12006 0.12501 0.13259 0.13372 0.14037 0.14536 0.15329 0.15600 0.16095 0.16562 0.16763 0.16922 0.17492 0.18131 0.19159 0.19570 0.19886 0.20785 0.21108 0.22057 0.22314 0.23240 0.24091 0.24302 0.24778 0.25762 0.26347 0.26856 0.27641 0.27876 0.28946 0.29416 0.30022 0.30427 0.30482 0.31570 0.32076 0.32435 0.33908 0.34401 0.34555 0.34803 0.35246 0.35893 0.36601 0.37076 0.37579 0.38036 0.38522 0.39184 0.39904 0.40675 0.40846 0.41578 0.42139 0.43925 0.44445 0.45994 0.46485 0.46910 0.47582 0.48065 0.50002 0.50491 0.51447 0.54227 0.56100 0.56183 0.56827 0.57284 0.58797 0.60035 0.61895 0.63317 0.63736 0.65016 0.66655 0.67906 0.68370 0.70887 0.71999 0.73263 0.74107 0.76203 0.77071 0.77081 0.79033 0.80308 0.80624 0.81962 0.84317 0.86802 0.87633 0.88982 0.90398 0.92134 0.93033 0.93762 0.94318 0.94724 0.95403 0.97024 0.98671 1.01080 1.01966 1.02501 1.03911 1.04654 1.05713 1.05871 1.09804 1.10024 1.11055 1.11622 1.12794 1.13788 1.15029 1.16451 1.18678 1.23459 1.24530 1.25934 1.29213 1.31813 1.35557 1.37484 1.39179 1.42846 1.44602 1.52680 1.66939 1.68555 1.78779 5.87413 5.89492 5.91128 8.68312 22.29106 22.38260 22.43370 22.50348 22.52054 22.55825 22.56714 22.57882 22.61555 22.63354 22.64704 22.67159 22.70877 22.73248 22.78015 31.48186 31.51966 41.49344 41.52559 41.53519 217.56249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.077552 -0.292921 -0.433241 -0.253124 -0.278918 -0.446579 -0.317055 -0.433595 0.454835 -0.055448 0.349999 -0.546745 0.153112 -0.703703 -0.675776 -0.539554 -0.345544 0.509807 -0.456317 0.247177 -0.671281 0.256824 0.217442 0.235749 0.203793 0.270745 0.273764 0.207023 0.202414 0.238101 0.205850 0.211606 0.211089 0.321933 0.255100 0.231552 0.349933 0.323419 0.297909 0.298179 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 Cl O O O N N C C C C C C C C C C C C C C C -0.077552 -0.292921 -0.083308 -0.253124 -0.008173 -0.123160 -0.060231 0.019596 0.454835 0.148345 0.349999 -0.272981 0.153112 -0.056166 -0.047231 -0.217621 -0.090444 0.509807 -0.224765 0.247177 -0.075193 0.00000 -2.81760348e-01 -2.78425154e-01 -4.30411439e-01 3.59928382e+02 9.25453528e-01 1.90468047e+02 7.50299992e+00 1.19803201e+01 1.15905101e+02 0.0019 0.0026 0.0028 0.8149 4.5717 9.0336 19.8529 25.3798 30.9404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7523 24.9274 30.8471 43.2339 59.5702 74.6868 79.0240 86.4303 90.6684 133.7092 138.8350 182.8762 220.7628 222.1052 238.0690 247.0734 270.7155 271.8639 315.1830 335.8266 361.8963 364.1311 378.1259 407.3647 415.2849 435.1951 444.3662 460.0578 500.7812 525.2801 554.9098 579.5464 607.8059 631.4797 640.5305 668.2639 678.0516 723.7203 727.7701 749.1175 782.1630 806.9925 813.1056 829.9487 835.0858 847.6376 891.2976 904.7640 908.6390 922.1201 930.2660 934.2469 935.4144 941.0556 956.6621 981.0446 1015.7764 1110.8413 1121.2962 1126.8967 1136.7922 1141.2350 1150.1842 1166.1804 1179.1838 1187.4232 1212.9536 1234.5052 1239.3934 1255.9918 1268.9168 1274.7182 1280.7409 1304.6485 1314.8389 1337.0740 1351.4489 1367.0761 1373.2209 1387.3398 1399.7591 1419.2304 1448.5099 1454.6710 1454.8750 1463.5925 1465.3978 1477.3165 1482.9110 1486.8658 1540.9804 1592.2161 1605.6558 1606.4084 1628.5338 2957.1569 2964.7425 2966.7328 2977.2896 3037.2218 3061.1350 3065.7664 3070.0348 3073.9198 3089.9570 3096.1713 3130.0659 3152.4780 3176.8405 3192.6294 3225.5803 3457.7350 3460.6333 3540.5282 7.5433 5.6146 3.1859 4.2786 3.7504 6.6799 3.7196 4.0332 4.5437 6.2279 9.9410 5.6899 1.1892 3.0551 2.3792 2.5289 1.7534 2.7595 5.9655 3.8021 2.3198 1.2628 5.1328 5.2626 4.8062 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