Gaussian 09 GINC-KIMIK2122 CBGUSER 000135792 EM64L-G09RevD.01 11-Jul-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 252.18339999999984 0 1 AuxInfo=1/0/N:18,19,7,8,20,16,17,6,9,12,15,13,14,5,11,10,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,20.1/rA:44O1ONNCCCCCC3C3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s1s4s5;s4;s4;s11;s11;s2s12;s13;s14;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28369.inp" -scrdir="/scratch/" chk=000135792.chk nprocshared=8 mem=21GB #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 000135792 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 10 15 44 5 9 30 10 11 12 6 10 21 7 22 23 8 24 25 9 26 27 28 29 13 14 15 31 32 16 18 17 19 33 34 20 35 20 36 37 38 39 40 41 42 43 1.2336 1.422 0.9725 1.4631 1.464 1.0186 1.409 1.4491 1.471 1.5294 1.496 1.0893 1.5253 1.0981 1.0954 1.5254 1.0955 1.097 1.5275 1.0958 1.0974 1.0969 1.0954 1.3706 1.3707 1.5192 1.0964 1.0965 1.3949 1.4944 1.3949 1.4946 1.0917 1.0937 1.3948 1.0869 1.3949 1.0867 1.0951 1.0959 1.0904 1.0948 1.0925 1.0958 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 15 5 5 9 10 10 11 3 3 3 6 6 10 5 5 5 7 7 22 6 6 6 8 8 24 7 7 7 9 9 26 3 3 3 8 8 28 1 1 4 4 4 13 4 4 4 15 15 31 11 11 16 11 11 17 2 2 2 12 12 33 13 13 20 14 14 20 13 13 13 37 37 38 14 14 14 40 40 41 16 16 17 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 44 9 30 30 11 12 12 6 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 4 5 5 13 14 14 15 31 32 31 32 32 16 18 18 17 19 19 12 33 34 33 34 34 20 35 35 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42 17 43 43 107.5437 111.3805 110.0617 108.6826 121.3765 121.8977 116.5801 111.7317 106.3058 107.6151 109.8791 107.1578 114.2085 111.0673 110.8092 110.4753 108.8472 109.2425 106.2641 110.4563 110.1034 109.5204 110.0852 109.5164 107.0942 111.2696 109.7335 109.4031 109.7891 109.5711 106.9759 111.6242 110.0667 108.7878 110.2253 109.0717 106.9343 125.7735 117.8535 116.3485 118.1974 118.1896 123.613 110.0065 110.8966 107.9358 110.8493 109.6509 107.416 118.1979 123.0591 118.743 118.1851 123.0647 118.7502 109.4555 106.8837 108.0326 113.0134 111.6291 107.5998 119.9947 120.7498 119.2554 120.0027 120.9436 119.0536 109.5946 110.3971 113.9984 108.3178 108.0956 106.24 110.024 111.9643 111.4722 108.9757 107.7087 106.5343 120.0067 119.9948 119.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 44 44 44 9 9 9 30 30 30 5 5 5 30 30 30 11 11 12 12 10 10 12 12 10 10 10 11 11 11 3 3 3 10 10 10 21 21 21 3 3 6 6 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 14 14 4 4 13 13 4 4 4 31 31 31 32 32 32 11 11 18 18 11 11 11 16 16 16 11 11 19 19 11 11 11 17 17 17 13 13 35 35 14 14 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 33 34 6 10 21 6 10 21 8 28 29 8 28 29 1 5 1 5 13 14 13 14 15 31 32 15 31 32 7 22 23 7 22 23 7 22 23 1 4 1 4 1 4 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 3 28 29 3 28 29 3 28 29 16 18 16 18 17 19 17 19 2 33 34 2 33 34 2 33 34 20 35 20 35 37 38 39 37 38 39 20 36 20 36 40 41 42 40 41 42 17 43 17 43 16 43 16 43 59.7438 -177.5378 -61.9992 -58.2249 -178.0922 59.1463 -178.835 61.2976 -61.4639 58.1133 -64.6199 178.5196 179.53 56.7969 -60.0637 175.4551 -6.3935 -0.0051 178.1463 90.0072 -89.9669 -94.302 85.7238 -59.9997 177.0135 59.6053 124.3339 1.347 -116.0611 55.4913 -65.6227 176.879 173.2351 52.1211 -65.3772 -62.1549 176.7312 59.2329 61.5725 -116.7312 -59.4916 122.2048 -179.9232 1.7731 -52.2328 -174.0251 68.4675 70.0272 -51.7651 -169.2724 -174.3402 63.8675 -53.6399 52.2973 174.0065 -68.9153 174.1003 -64.1904 52.8878 -68.4055 53.3038 170.382 -55.4052 67.2373 -175.645 -177.082 -54.4396 62.6782 65.7091 -171.6485 -54.5307 -179.9494 -0.0137 0.0233 179.959 179.9585 -0.043 -0.0142 179.9844 178.4638 59.4715 -61.9826 -58.5215 -177.5138 61.0321 59.9083 -59.084 179.4619 -0.0163 -179.9075 -179.9549 0.1539 98.0466 -142.7252 -23.2437 -82.0181 37.2102 156.6917 -0.0019 179.8942 179.9995 -0.1044 -75.1 46.2427 165.4773 104.8985 -133.7588 -14.5242 0.0014 -179.9446 179.8942 -0.0518 0.0079 179.9539 -179.8901 0.0559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 264 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 44 44 44 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= 71368 LenC2= 13093 LenP2D= 41970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.20D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00124 0.00346 0.00502 0.00521 0.00648 0.00706 0.00856 0.01098 0.01387 0.01398 0.01612 0.01722 0.01940 0.02122 0.02154 0.02158 0.02160 0.02161 0.02226 0.02387 0.02532 0.03072 0.03186 0.04131 0.04350 0.04493 0.04579 0.04910 0.05104 0.05140 0.05290 0.05602 0.05677 0.05939 0.06083 0.06286 0.06471 0.07036 0.07145 0.07206 0.07327 0.07459 0.07896 0.08033 0.08066 0.08623 0.08952 0.09360 0.09805 0.11528 0.11952 0.12169 0.12962 0.13900 0.14076 0.15753 0.15964 0.15999 0.16000 0.16005 0.16011 0.16022 0.16052 0.16101 0.16242 0.16532 0.17750 0.21242 0.21997 0.22330 0.23252 0.23471 0.24142 0.24668 0.24921 0.24949 0.25527 0.25848 0.28022 0.28866 0.29083 0.29276 0.29682 0.30882 0.32552 0.32898 0.33074 0.33496 0.33914 0.33982 0.34021 0.34061 0.34106 0.34121 0.34155 0.34162 0.34180 0.34182 0.34208 0.34244 0.34285 0.34420 0.34485 0.34640 0.34819 0.34959 0.35105 0.35177 0.35189 0.35274 0.35658 0.36781 0.37675 0.39944 0.42651 0.43021 0.43854 0.44465 0.46364 0.46821 0.47789 0.50164 0.52312 0.52930 0.87481 RFO step: Lambda=-4.86657488D-08. 1 2 3 0.00166817 0.00000191 0.00000000 0.00000171 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.39548 2.77843 1.87255 2.80978 2.80103 1.94177 2.65510 2.74819 2.81375 2.92303 2.91979 2.11706 2.92080 2.08617 2.09235 2.92252 2.09086 2.09889 2.91436 2.09208 2.09111 2.11863 2.08969 2.69135 2.70290 2.92324 2.09152 2.08847 2.68366 2.87296 2.67168 2.86809 2.07940 2.09540 2.66117 2.07259 2.67086 2.07144 2.09242 2.08903 2.08183 2.08855 2.09113 2.08419 2.07041 1.90716 1.97725 1.95812 1.95509 2.16454 2.04504 2.06300 1.90609 1.91462 1.93631 1.91830 1.88652 1.90181 1.93439 1.88266 1.90840 1.93307 1.93034 1.87329 1.93343 1.91841 1.91438 1.92800 1.90419 1.86409 1.91994 1.93251 1.91370 1.91439 1.89733 1.88531 1.91673 1.95983 1.88871 1.89333 1.92691 1.87818 2.09901 2.13575 2.04829 2.10605 2.06195 2.11461 1.98978 1.88055 1.89554 1.91886 1.87255 1.90536 2.06462 2.14332 2.07503 2.07262 2.10668 2.10375 1.92827 1.83172 1.93651 1.91269 1.93932 1.91229 2.11480 2.07526 2.09311 2.10732 2.08134 2.09451 1.93186 1.93630 1.96374 1.86090 1.86930 1.89758 1.95442 1.94408 1.93564 1.85756 1.88496 1.88359 2.09229 2.09606 2.09484 1.18039 -3.04252 -0.97855 -1.04133 3.13840 1.03632 3.00691 0.90346 -1.19863 1.05794 -1.05024 -3.12072 -2.98873 1.18628 -0.88420 3.08095 -0.04314 0.09847 -3.02562 1.64668 -1.53085 -1.65554 1.45011 -1.44650 2.70189 0.64007 1.84466 -0.29013 -2.35196 0.96978 -1.14913 3.10220 3.07098 0.95206 -1.07979 -1.13853 3.02573 0.99388 1.56912 -1.59037 -0.52691 2.59679 -2.59116 0.53253 -0.95235 -3.08793 1.15071 1.13663 -0.99896 -3.04349 -3.07191 1.07570 -0.96884 0.95445 3.07333 -1.13123 3.08444 -1.07988 0.99875 -1.15466 0.96421 3.04284 -0.98794 1.15991 -3.06920 -3.11761 -0.96976 1.08431 1.10769 -3.02764 -0.97357 3.12082 0.00188 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0.00020 0.00021 0.00021 0.00018 0.00019 0.00019 0.00021 0.00021 0.00021 -0.00033 -0.00041 -0.00023 -0.00034 -0.00042 -0.00025 -0.00034 -0.00042 -0.00024 0.00045 0.00097 0.00033 0.00085 -0.00040 -0.00062 -0.00029 -0.00051 0.00039 0.00035 0.00036 0.00033 0.00029 0.00029 0.00040 0.00036 0.00037 -0.00014 -0.00012 -0.00064 -0.00062 -0.00419 -0.00412 -0.00401 -0.00367 -0.00360 -0.00348 0.00005 0.00002 0.00028 0.00024 -0.00180 -0.00180 -0.00166 -0.00202 -0.00203 -0.00189 -0.00009 -0.00007 -0.00011 -0.00010 0.00013 0.00012 0.00017 0.00016 2.39552 2.77848 1.87255 2.81007 2.80137 1.94186 2.65510 2.74812 2.81389 2.92299 2.91978 2.11704 2.92075 2.08616 2.09234 2.92252 2.09085 2.09889 2.91427 2.09207 2.09112 2.11858 2.08968 2.69138 2.70286 2.92325 2.09150 2.08846 2.68365 2.87296 2.67170 2.86810 2.07937 2.09538 2.66119 2.07259 2.67085 2.07144 2.09244 2.08901 2.08184 2.08857 2.09110 2.08419 2.07040 1.90718 1.97703 1.95772 1.95450 2.16439 2.04500 2.06317 1.90613 1.91458 1.93623 1.91826 1.88662 1.90183 1.93449 1.88270 1.90833 1.93303 1.93039 1.87320 1.93338 1.91839 1.91441 1.92806 1.90418 1.86409 1.91987 1.93255 1.91372 1.91441 1.89736 1.88529 1.91675 1.95972 1.88857 1.89339 1.92701 1.87825 2.09898 2.13572 2.04835 2.10599 2.06202 2.11460 1.98971 1.88049 1.89557 1.91893 1.87256 1.90539 2.06463 2.14327 2.07506 2.07262 2.10669 2.10374 1.92825 1.83180 1.93653 1.91264 1.93925 1.91235 2.11478 2.07530 2.09309 2.10732 2.08134 2.09452 1.93176 1.93642 1.96381 1.86095 1.86918 1.89756 1.95430 1.94418 1.93566 1.85756 1.88491 1.88364 2.09230 2.09604 2.09485 1.18101 -3.04192 -0.97783 -1.04117 3.13863 1.03658 3.00842 0.90503 -1.19702 1.05802 -1.05018 -3.12059 -2.98989 1.18509 -0.88532 3.08069 -0.04342 0.09834 -3.02577 1.64702 -1.53041 -1.65536 1.45040 -1.44483 2.70356 0.64172 1.84648 -0.28832 -2.35015 0.96975 -1.14920 3.10225 3.07089 0.95195 -1.07979 -1.13856 3.02568 0.99395 1.57038 -1.58909 -0.52563 2.59808 -2.59000 0.53372 -0.95241 -3.08802 1.15062 1.13665 -0.99896 -3.04350 -3.07199 1.07558 -0.96896 0.95466 3.07353 -1.13102 3.08462 -1.07969 0.99894 -1.15445 0.96443 3.04306 -0.98827 1.15950 -3.06943 -3.11795 -0.97018 1.08407 1.10735 -3.02806 -0.97381 3.12127 0.00285 0.01660 -3.10181 -3.11484 0.04423 -0.00927 -3.13338 3.09081 1.08075 -1.03510 -1.07882 -3.08887 1.07845 0.99130 -1.01875 -3.13461 -0.01293 3.13446 3.10641 -0.02938 1.84617 -2.37469 -0.24437 -1.27211 0.79021 2.92053 -0.00209 -3.13809 3.12205 -0.01395 -0.99728 1.08061 -3.10416 2.16211 -2.04318 0.05523 0.00199 -3.13876 3.13772 -0.00303 0.00571 -3.13672 -3.14152 -0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.007999 0.001668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 10 15 44 5 9 30 10 11 12 6 10 21 7 22 23 8 24 25 9 26 27 28 29 13 14 15 31 32 16 18 17 19 33 34 20 35 20 36 37 38 39 40 41 42 43 1.2676 1.4703 0.9909 1.4869 1.4822 1.0275 1.405 1.4543 1.489 1.5468 1.5451 1.1203 1.5456 1.104 1.1072 1.5465 1.1064 1.1107 1.5422 1.1071 1.1066 1.1211 1.1058 1.4242 1.4303 1.5469 1.1068 1.1052 1.4201 1.5203 1.4138 1.5177 1.1004 1.1088 1.4082 1.0968 1.4134 1.0962 1.1073 1.1055 1.1017 1.1052 1.1066 1.1029 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 15 5 5 9 10 10 11 3 3 3 6 6 10 5 5 5 7 7 22 6 6 6 8 8 24 7 7 7 9 9 26 3 3 3 8 8 28 1 1 4 4 4 13 4 4 4 15 15 31 11 11 16 11 11 17 2 2 2 12 12 33 13 13 20 14 14 20 13 13 13 37 37 38 14 14 14 40 40 41 16 16 17 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 44 9 30 30 11 12 12 6 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 4 5 5 13 14 14 15 31 32 31 32 32 16 18 18 17 19 19 12 33 34 33 34 34 20 35 35 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42 17 43 43 109.272 113.2879 112.1918 112.0186 124.0191 117.1724 118.2013 109.2112 109.6998 110.9422 109.9107 108.0895 108.9654 110.8323 107.8687 109.343 110.7569 110.6006 107.3315 110.7776 109.9165 109.6859 110.4661 109.1021 106.8047 110.0043 110.7249 109.6472 109.6862 108.7093 108.0203 109.8205 112.2899 108.2154 108.4801 110.4037 107.6116 120.2645 122.3694 117.3582 120.668 118.1411 121.1581 114.006 107.7473 108.6066 109.9425 107.289 109.1694 118.294 122.8029 118.8906 118.7526 120.7037 120.5359 110.4818 104.9501 110.9536 109.5889 111.1146 109.5663 121.1693 118.9037 119.9261 120.7406 119.2521 120.0065 110.6876 110.9419 112.5141 106.6218 107.103 108.7232 111.98 111.3879 110.9041 106.4301 108.0004 107.9217 119.8793 120.0953 120.0254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 44 44 44 9 9 9 30 30 30 5 5 5 30 30 30 11 11 12 12 10 10 12 12 10 10 10 11 11 11 3 3 3 10 10 10 21 21 21 3 3 6 6 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 14 14 4 4 13 13 4 4 4 31 31 31 32 32 32 11 11 18 18 11 11 11 16 16 16 11 11 19 19 11 11 11 17 17 17 13 13 35 35 14 14 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 12 33 34 6 10 21 6 10 21 8 28 29 8 28 29 1 5 1 5 13 14 13 14 15 31 32 15 31 32 7 22 23 7 22 23 7 22 23 1 4 1 4 1 4 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 3 28 29 3 28 29 3 28 29 16 18 16 18 17 19 17 19 2 33 34 2 33 34 2 33 34 20 35 20 35 37 38 39 37 38 39 20 36 20 36 40 41 42 40 41 42 17 43 17 43 16 43 16 67.6312 -174.3235 -56.0665 -59.6638 179.8174 59.3767 172.283 51.7642 -68.6765 60.6157 -60.1743 -178.804 -171.2414 67.9686 -50.6611 176.5256 -2.4715 5.6419 -173.3552 94.348 -87.7115 -94.8553 83.0852 -82.8785 154.8071 36.6733 105.6911 -16.6232 -134.7571 55.5645 -65.8405 177.7429 175.9541 54.5491 -61.8675 -65.2332 173.3618 56.9452 89.9041 -91.1215 -30.1895 148.7849 -148.4625 30.5119 -54.5656 -176.9256 65.9311 65.1241 -57.2359 -174.3793 -176.0072 61.6328 -55.5105 54.6861 176.0886 -64.8147 176.7251 -61.8724 57.2243 -66.1571 55.2454 174.3421 -56.6047 66.458 -175.8522 -178.6259 -55.5632 62.1265 63.4661 -173.4713 -55.7815 178.81 0.108 0.9322 -177.7698 -178.4444 2.5702 -0.5145 -179.4999 177.0677 61.9025 -59.3276 -61.8307 -176.9959 61.774 56.7744 -58.3908 -179.6209 -0.7329 179.5984 178.021 -1.6477 106.0181 -135.8235 -13.7717 -72.6765 45.4819 167.5336 -0.1228 -179.8002 178.8644 -0.813 -57.0372 62.0181 -177.7601 123.9955 -116.9492 3.2726 0.119 -179.8335 179.7844 -0.1681 0.3197 -179.7278 -180.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:18,19,7,8,20,16,17,6,9,12,15,13,14,5,11,10,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,20.1/rA:44O1ONNCCCCCC3C3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s1s4s5;s4;s4;s11;s11;s2s12;s13;s14;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197069 0.000000 2.805265 6.151170 0.000000 2.353536 3.693832 3.401885 0.000000 2.341891 5.772320 1.463109 2.468660 0.000000 2.895895 6.780178 2.477247 3.546167 1.529389 0.000000 4.279987 8.181115 2.922777 4.838910 2.518491 1.525331 0.000000 4.551843 8.436123 2.474842 5.361271 2.895486 2.505996 1.525444 0.000000 4.170590 7.592781 1.463979 4.659541 2.417782 2.899392 2.520107 1.527542 0.000000 1.233628 4.352517 2.368097 1.408952 1.496027 2.476518 3.830394 4.239303 3.697815 0.000000 3.649978 4.723734 3.842303 1.449138 2.832973 3.904720 4.916350 5.538633 4.788957 2.492242 0.000000 2.917964 2.401927 4.646208 1.471027 3.850658 4.811201 6.202007 6.714595 6.001043 2.517819 2.484268 0.000000 4.450842 5.169815 3.951178 2.419860 3.368415 4.667591 5.418899 5.757508 4.725983 3.304173 1.370646 3.319383 0.000000 4.407209 5.593357 4.732578 2.419770 3.473180 4.089646 5.027978 5.963242 5.500537 3.303763 1.370656 3.246879 2.416066 0.000000 3.049929 1.421980 4.755172 2.449743 4.401956 5.509711 6.854548 7.065514 6.186494 3.040233 3.573504 1.519248 4.003691 4.603879 0.000000 5.750886 6.391505 4.944681 3.694708 4.355890 5.488567 5.987916 6.385289 5.410750 4.555940 2.372995 4.544504 1.394867 2.789897 5.321820 0.000000 5.717209 6.738586 5.588909 3.694593 4.437461 5.006426 5.636737 6.571517 6.099028 4.555657 2.372886 4.491726 2.789656 1.394913 5.786784 2.415967 0.000000 4.425416 4.835777 3.711112 2.870712 3.663767 5.160307 5.884348 5.856838 4.566625 3.499729 2.519289 3.566077 1.494447 3.795006 3.646779 2.486740 4.283870 0.000000 4.333948 5.734344 5.284580 2.870745 3.863239 4.010885 5.111227 6.272464 6.113818 3.499516 2.519485 3.423793 3.795178 1.494582 4.905755 4.284245 2.486989 5.036764 0.000000 6.285674 7.084537 5.679876 4.188928 4.810965 5.635824 6.087584 6.766768 6.058636 5.066934 2.739791 5.022959 2.415826 2.416048 6.086801 1.394764 1.394860 3.773890 3.774267 0.000000 3.269480 6.148781 2.071664 2.582322 1.089273 2.123312 2.735085 3.226426 2.626208 2.181986 2.340877 4.053209 2.693185 2.876721 4.777313 3.446426 3.591722 3.272958 3.584700 3.834169 0.000000 2.590794 6.720275 2.794072 3.941543 2.176713 1.098092 2.148165 2.816302 3.351449 2.675020 4.618280 5.005010 5.443965 4.881343 5.534089 6.401462 5.930497 5.773782 4.608258 6.613980 3.048182 0.000000 3.290093 6.844114 3.421823 3.532907 2.170442 1.095351 2.151207 3.450754 3.879456 2.773404 3.747627 4.710078 4.723694 3.578250 5.665496 5.439255 4.480757 5.488012 3.209730 5.335423 2.456381 1.754801 0.000000 4.907435 8.927607 3.897760 5.672013 3.467876 2.162289 1.095513 2.162158 3.468363 4.624178 5.808456 6.962450 6.423198 5.766001 7.656488 6.966153 6.365422 6.945871 5.617807 6.939540 3.752031 2.430494 2.512214 0.000000 4.907358 8.515380 3.370563 4.961104 2.825646 2.155980 1.096991 2.156028 2.827577 4.212227 4.712478 6.386908 5.106421 4.671064 7.171482 5.433624 5.026828 5.744393 4.912893 5.396349 2.596890 3.050852 2.438466 1.763531 0.000000 5.643970 9.474705 3.414990 6.327935 3.875120 3.454863 2.157900 1.095791 2.160451 5.279738 6.351887 7.718990 6.453951 6.703610 8.088440 6.906953 7.140921 6.568142 7.071426 7.237059 4.011553 3.818381 4.278395 2.521664 2.444301 0.000000 4.449902 8.477638 2.773258 5.718859 3.337005 2.814396 2.154853 1.097359 2.158842 4.440640 6.141527 6.954014 6.452550 6.626441 7.165217 7.226497 7.382301 6.429271 6.789102 7.658512 3.941668 2.682140 3.815296 2.445512 3.056529 1.762704 0.000000 4.787324 7.887764 2.109140 4.750220 2.710915 3.329089 2.828458 2.166835 1.096923 4.062510 4.546260 6.154244 4.284011 5.188410 6.466033 4.721474 5.555169 4.250735 5.994943 5.342783 2.452693 4.039417 4.123023 3.837035 2.696179 2.465019 3.067099 0.000000 4.769457 8.023240 2.091924 5.432228 3.358540 3.884431 3.460553 2.151008 1.095419 4.458984 5.640747 6.680945 5.426524 6.471624 6.645749 6.118249 7.061776 4.997914 7.135460 6.902381 3.626666 4.155467 4.912386 4.286626 3.821290 2.499333 2.444361 1.761582 0.000000 3.104189 5.749964 1.018636 3.288258 2.049585 3.363147 3.851639 3.350472 2.033773 2.577190 3.664177 4.427766 3.483192 4.763140 4.352794 4.518486 5.565224 2.921610 5.526907 5.462173 2.373430 3.719755 4.195253 4.869514 4.139208 4.172446 3.687686 2.366048 2.366556 0.000000 3.983052 2.663082 5.437516 2.125237 4.591664 5.583767 6.908450 7.483964 6.712904 3.423687 2.525318 1.096424 3.217577 3.114643 2.167018 4.233452 4.155610 3.634911 3.442327 4.623778 4.565739 5.908075 5.371111 7.693503 6.946400 8.436677 7.829085 6.713680 7.416672 5.132097 0.000000 2.903279 2.655733 5.115605 2.087993 4.183176 4.830024 6.311985 6.969194 6.470444 2.788412 3.161208 1.096515 4.223967 3.579781 2.151950 5.388984 4.900354 4.604592 3.274185 5.667963 4.518687 4.872350 4.586640 6.931341 6.581702 8.005431 7.114153 6.721535 7.200776 5.083969 1.767533 0.000000 2.403269 2.028703 4.326490 2.740162 4.148062 5.147135 6.485515 6.583080 5.785638 2.787761 4.066782 2.190169 4.549894 5.107019 1.091730 5.930341 6.367760 4.090521 5.286569 6.714979 4.749782 4.986844 5.440996 7.231778 6.955974 7.634957 6.533346 6.239407 6.167671 4.030709 3.094357 2.523515 0.000000 3.606077 2.044797 4.664240 2.740063 4.525596 5.830881 7.036302 7.091374 6.018229 3.390856 3.570023 2.174707 3.606493 4.774944 1.093742 4.881061 5.797997 2.920006 5.379593 5.841963 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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 H 1S|2S|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13245 0.85920 0.97139 0.84350 1.29776 1.07529 1.03101 0.40839 0.21683 0.35987 1.13230 0.85951 0.94575 0.89471 0.96851 1.15154 1.34287 0.18255 0.40668 0.52965 1.15937 0.83084 0.83544 0.80516 0.94545 1.17706 0.92596 0.10649 0.39633 0.11147 1.15916 0.83097 0.80447 0.79994 0.94887 0.95533 1.18516 0.07699 0.05744 0.43660 1.17422 0.81394 0.73268 0.59115 0.88748 0.91742 0.84903 0.07086 0.10479 0.03151 1.17423 0.81414 0.72421 0.61821 0.87349 0.93479 0.87855 0.08354 0.20123 0.13244 1.17424 0.81422 0.72405 0.60475 0.88603 0.90136 0.89334 0.12766 0.16397 0.14741 1.17424 0.81425 0.72661 0.59108 0.88972 0.92724 0.86518 0.13634 0.17918 0.05836 1.17428 0.81421 0.73341 0.61462 0.84247 0.89557 0.91607 0.09390 0.19161 0.17314 1.17447 0.81384 0.78691 0.28673 0.87607 0.88364 0.75425 0.12126 0.05837 0.18236 1.17427 0.81367 0.75634 0.39207 0.84775 0.81732 0.96095 0.23781 -0.03556 -0.02581 1.17430 0.81413 0.73953 0.62359 0.82636 0.88333 0.94710 0.14822 0.07924 0.15957 1.17431 0.81376 0.75902 0.33461 0.77336 0.92895 0.92365 0.19343 -0.13361 -0.15497 1.17432 0.81376 0.75891 0.34360 0.77063 0.93406 0.91966 0.17973 -0.15430 -0.14689 1.17432 0.81416 0.74527 0.60593 0.83410 0.87026 0.92196 0.13220 0.13496 0.13687 1.17433 0.81401 0.75059 0.55052 0.77793 0.92183 0.94200 0.24290 0.02845 0.19740 1.17434 0.81400 0.75181 0.55353 0.77520 0.92746 0.93602 0.24810 0.10717 0.16242 1.17413 0.81426 0.72235 0.72541 0.93145 0.92744 0.90088 0.23197 0.21366 0.18707 1.17413 0.81425 0.72204 0.73177 0.93597 0.94300 0.88058 0.23184 0.23825 0.15962 1.17438 0.81409 0.75581 0.51866 0.75608 0.94384 0.92553 0.23653 0.14017 -0.02348 0.52593 0.22872 0.51202 0.23387 0.52062 0.28794 0.52000 0.25660 0.51921 0.28430 0.51848 0.28982 0.51543 0.26586 0.52262 0.30279 0.52130 0.25666 0.51762 0.23087 0.51793 0.27785 0.51448 0.22711 0.51463 0.19535 0.52572 0.27618 0.52042 0.23472 0.52063 0.23404 0.51184 0.24563 0.51315 0.25669 0.51672 0.24080 0.51313 0.24204 0.51404 0.23328 0.51445 0.25404 0.52047 0.24640 0.50260 0.17052 -1.9214 -6.2022 1.2761 6.6172 -114.4002 -140.5269 -111.1425 1.1582 -0.5909 3.4444 7.6230 -18.5037 10.8807 1.1582 -0.5909 3.4444 -27.1279 -120.1971 4.1637 11.2469 -11.8044 1.5078 -8.4769 -11.1284 6.3331 -2.9340 -3448.4448 -2656.7443 -1221.4840 -18.1976 -24.7175 273.6593 1.9526 5.0857 -11.3273 -1164.2786 -800.0060 -592.7580 -3.3766 -6.5202 29.8299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:18,19,7,8,20,16,17,6,9,12,15,13,14,5,11,10,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,20.1/rA:44O1ONNCCCCCC3C3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s1s4s5;s4;s4;s11;s11;s2s12;s13;s14;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.284481 0.000000 3.244419 6.481221 0.000000 2.318674 3.821351 3.291177 0.000000 2.468068 6.033288 1.486870 2.521232 0.000000 2.852181 6.980068 2.473244 3.763168 1.546800 0.000000 4.350229 8.424872 2.906941 5.019443 2.545977 1.545619 0.000000 4.846633 8.726370 2.475007 5.427673 2.957935 2.544920 1.546533 0.000000 4.588484 7.949437 1.482241 4.609439 2.480010 2.940117 2.530220 1.542213 0.000000 1.267636 4.537757 2.479293 1.405017 1.545084 2.531340 3.906691 4.361079 3.828568 0.000000 3.667656 4.768168 3.549850 1.454277 2.933962 4.333121 5.278564 5.611884 4.578374 2.524937 0.000000 2.736107 2.479180 4.631414 1.488971 3.880864 4.918677 6.310065 6.779363 6.022914 2.470190 2.525578 0.000000 4.575314 5.237553 3.675600 2.501229 3.625069 5.151674 5.881514 5.860102 4.551803 3.445995 1.424203 3.437177 0.000000 4.466344 5.637333 4.457975 2.474433 3.546082 4.671294 5.495125 6.102665 5.246586 3.365480 1.430311 3.307157 2.486381 0.000000 3.254968 1.470282 5.052629 2.546389 4.698330 5.777827 7.151702 7.360706 6.510479 3.276971 3.534155 1.546912 3.950155 4.604108 0.000000 5.903136 6.428200 4.640933 3.783730 4.631425 6.091667 6.583144 6.531663 5.178419 4.713348 2.441824 4.667998 1.420134 2.837581 5.244931 0.000000 5.819369 6.745532 5.275986 3.765336 4.575011 5.702570 6.252952 6.752938 5.795037 4.656197 2.447455 4.570411 2.847366 1.413793 5.739844 2.442081 0.000000 4.608809 4.956665 3.601435 2.989727 4.016346 5.541480 6.293345 5.974591 4.583294 3.706135 2.585675 3.719778 1.520307 3.896706 3.627807 2.532656 4.366609 0.000000 4.308583 5.783324 5.047153 2.891832 3.786578 4.484571 5.437792 6.381820 5.859715 3.475165 2.562443 3.437448 3.876243 1.517725 4.953216 4.355199 2.546118 5.147609 0.000000 6.429119 7.094622 5.356598 4.278265 5.037784 6.336909 6.756852 6.950709 5.765793 5.210053 2.824528 5.133305 2.463746 2.457470 6.013044 1.408231 1.413358 3.839817 3.848713 0.000000 3.301418 6.419175 2.157921 2.632289 1.120302 2.173429 2.811885 3.364469 2.759407 2.183455 2.507688 4.067969 3.254542 2.765926 5.098667 4.001774 3.629343 4.034956 3.112456 4.166543 0.000000 2.543818 6.814944 2.739968 4.080780 2.158519 1.103952 2.194785 2.842229 3.362729 2.694468 4.922589 5.046650 5.695990 5.451472 5.683016 6.779155 6.581268 5.838007 5.244471 7.171484 3.073907 0.000000 3.005718 6.996511 3.430414 3.865520 2.180156 1.107225 2.195260 3.510595 3.935900 2.779009 4.451750 4.863055 5.500883 4.508866 5.925979 6.398598 5.588164 6.093657 3.973159 6.443325 2.475028 1.781269 0.000000 4.931805 9.145002 3.903445 5.904849 3.505625 2.185920 1.106434 2.193757 3.497215 4.708637 6.272416 7.098735 6.952576 6.417014 7.944571 7.669396 7.202202 7.350206 6.173609 7.788804 3.821778 2.517740 2.545121 0.000000 4.926593 8.784618 3.342820 5.154941 2.837369 2.186124 1.110684 2.179365 2.813145 4.266174 5.136916 6.506867 5.741180 5.107485 7.499383 6.233729 5.674335 6.381029 5.064811 6.209975 2.645115 3.106244 2.504676 1.779996 0.000000 5.945421 9.795619 3.432592 6.416021 3.956196 3.511314 2.197542 1.107083 2.180451 5.416496 6.451565 7.807448 6.605850 6.839241 8.411675 7.104486 7.325949 6.758859 7.150924 7.450712 4.175971 3.863668 4.362028 2.557559 2.496569 0.000000 4.751428 8.676448 2.737878 5.720976 3.363750 2.824563 2.183360 1.106570 2.167426 4.527046 6.132781 6.953233 6.377362 6.777904 7.359462 7.199746 7.555875 6.273175 7.012143 7.748826 4.045294 2.674597 3.845299 2.511199 3.093907 1.791113 0.000000 5.158913 8.323980 2.171309 4.750807 2.785436 3.366452 2.810103 2.175195 1.121131 4.203456 4.390763 6.229036 4.311524 4.833129 6.877780 4.658364 5.145625 4.631537 5.538241 5.065647 2.592926 4.058556 4.174492 3.823323 2.632209 2.473643 3.085049 0.000000 5.278336 8.369353 2.108220 5.290656 3.416565 3.935379 3.496621 2.188692 1.105817 4.587284 5.237049 6.646401 4.944464 6.046630 6.920490 5.514774 6.511284 4.688645 6.802169 6.273029 3.752784 4.174269 4.977717 4.349423 3.831021 2.538443 2.482261 1.797215 0.000000 3.528561 6.064803 1.027538 3.057590 2.102559 3.387657 3.891176 3.385012 2.096398 2.654816 3.144709 4.346358 2.939199 4.256503 4.600076 3.937765 4.985590 2.637127 5.102540 4.856699 2.540362 3.641845 4.242842 4.915450 4.198218 4.239179 3.638359 2.549254 2.374907 0.000000 3.769121 2.752210 5.381654 2.108713 4.584787 5.678349 6.999105 7.522539 6.688488 3.339002 2.546139 1.106783 3.428356 3.010862 2.187651 4.424317 4.109726 3.969986 3.186886 4.709652 4.525238 5.948801 5.524261 7.819751 7.044631 8.499848 7.809555 6.733972 7.329308 5.021279 0.000000 2.444596 2.670035 5.014653 2.118617 4.068749 4.787560 6.276511 6.924228 6.398388 2.593402 3.320408 1.105172 4.410781 3.851568 2.151860 5.627304 5.203862 4.730377 3.537334 5.960003 4.354613 4.810778 4.557404 6.927295 6.539415 7.978712 7.030857 6.673038 7.106275 4.934335 1.802684 0.000000 2.736109 2.051166 4.687728 2.820466 4.464992 5.393934 6.771806 6.897487 6.164651 3.065153 4.022755 2.178331 4.426733 5.178695 1.100370 5.809020 6.386250 3.901335 5.458906 6.655926 5.090269 5.109189 5.648995 7.496571 7.270473 7.973540 6.747031 6.698492 6.521013 4.339631 3.093661 2.465422 0.000000 3.967399 2.134781 5.058878 2.828056 4.945291 6.210797 7.456160 7.490019 6.448840 3.724199 3.430909 2.204148 3.439460 4.629011 1.108840 4.652316 5.569565 2.876766 5.294157 5.585190 5.253873 6.196492 6.481177 8.340753 7.745406 8.487638 7.539080 6.751717 6.733419 4.406283 2.556315 3.088890 1.804877 0.000000 6.703301 7.023676 5.148896 4.669640 5.404387 6.880901 7.262779 7.006489 5.556239 5.545305 3.434366 5.505070 2.173785 3.934348 5.854223 1.096769 3.436270 2.710466 5.451958 2.174182 4.854943 7.521036 7.296339 8.364885 6.937149 7.499149 7.645387 5.038502 5.689318 4.338712 5.287122 6.518759 6.383454 5.103908 0.000000 6.571266 7.535773 6.138800 4.643044 5.316468 6.257946 6.721295 7.367279 6.547413 5.458001 3.441184 5.358388 3.943526 2.171394 6.629563 3.435432 1.096161 5.462632 2.743134 2.179157 4.300993 7.200006 5.995161 7.587954 6.020268 7.865825 8.231290 5.817732 7.323895 5.952282 4.816082 5.860838 7.298835 6.537072 4.341723 0.000000 5.273074 4.671079 4.665239 3.589180 5.022235 6.538783 7.368430 7.064747 5.677056 4.495145 3.223212 3.924053 2.174109 4.459549 3.548707 2.932491 4.845853 1.107262 5.709044 4.232333 5.039463 6.781729 7.032030 8.413932 7.459503 7.855723 7.317955 5.726581 5.725120 3.701085 4.007962 4.997669 3.987228 2.567972 2.925232 5.917976 0.000000 5.301053 5.984556 3.602968 3.892899 4.353239 5.830934 6.341070 5.779920 4.288228 4.377627 3.389940 4.771710 2.175956 4.596517 4.647253 2.753155 4.869180 1.105465 5.913113 4.123210 4.361384 6.141390 6.516772 7.412638 6.414526 6.438460 6.093013 4.301988 4.169990 2.586232 5.055714 5.741678 4.786245 3.879519 2.581971 5.944313 1.774363 0.000000 3.737110 4.402717 3.095145 2.568621 3.530076 4.969805 5.862269 5.557010 4.302633 3.022848 2.732478 3.255888 2.192630 4.156182 2.994587 3.458413 4.919847 1.101659 5.170394 4.648369 3.840689 5.090816 5.565614 6.857906 6.126977 6.447320 5.694550 4.598834 4.436919 2.210178 3.795474 4.152743 3.013888 2.426365 3.772516 5.999853 1.776839 1.793754 0.000000 4.119436 5.007222 5.518084 2.822198 4.248628 4.924342 6.082762 7.030270 6.519951 3.530473 2.876787 2.865094 4.233074 2.186465 4.397389 4.885486 3.309037 5.343119 1.105211 4.527203 3.814408 5.503596 4.366474 6.767153 5.862737 7.888458 7.533050 6.340160 7.429343 5.526113 2.515106 2.794733 4.972917 4.882012 5.963270 3.549373 5.758137 6.244235 5.255717 0.000000 3.777778 6.089248 4.511979 2.916869 3.115422 3.528409 4.483315 5.562576 5.256603 3.019350 2.901022 3.681108 4.241953 2.180128 5.169577 4.861576 3.263311 5.382632 1.106581 4.481096 2.525615 4.318716 2.912322 5.141853 4.160106 6.339546 6.170094 5.019618 6.272936 4.779599 3.749504 3.597422 5.461189 5.613224 5.937277 3.486505 6.093126 6.067611 5.242856 1.771399 0.000000 5.360108 6.706325 5.954068 3.980690 4.696565 5.257202 6.038144 7.065701 6.607191 4.544718 3.476212 4.455160 4.657059 2.171268 5.970280 4.858754 2.637009 6.036514 1.102905 4.048220 3.896073 6.094895 4.644364 6.707683 5.505330 7.732165 7.782738 6.151213 7.572765 6.035395 4.055424 4.514827 6.529194 6.281411 5.934822 2.368871 6.564418 6.749471 6.168667 1.786408 1.786625 0.000000 7.512478 8.084118 6.261414 5.373847 6.013540 7.261075 7.537895 7.687150 6.501514 6.283984 3.920135 6.196997 3.453839 3.447735 7.045659 2.175040 2.178905 4.707173 4.723758 1.095612 5.092630 8.139555 7.362891 8.555488 6.895784 8.071560 8.543986 5.691978 6.944919 5.759709 5.707971 7.023539 7.714089 6.559833 2.504777 2.509773 5.012385 4.839232 5.601668 5.435456 5.375982 4.728960 0.000000 4.977962 0.990908 7.004712 4.110289 6.506056 7.537086 8.956686 9.296175 8.440488 5.053227 4.811513 2.722555 5.237453 5.542813 2.026166 6.279146 6.524300 5.100862 5.732897 6.854314 6.740447 7.489529 7.495156 9.720535 9.211917 10.340440 9.340051 8.702521 8.880000 6.524206 2.581709 3.046301 2.883692 2.383041 6.863750 7.260832 4.682774 6.161910 4.747516 4.919584 6.209106 6.560315 7.781077 0.000000 0.3836464 0.2718182 0.2143932 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= 241 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 71368 LenC2= 13011 LenP2D= 41430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.58D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.386467514637 -882.342742703429 0.043724811208 -882.666740975627 -0.323998272198 -882.513652309237 0.153088666390 -882.811777261710 -0.298124952473 -882.848703844406 -0.036926582696 -882.850256486637 -0.001552642231 -882.850459716250 -0.000203229613 -882.850482785282 -0.000023069032 -882.850485523703 -0.000002738421 -882.850848509653 -0.000362985950 -882.850848952763 -0.000000443109 -882.850848942215 0.000000010547 -882.850849292960 -0.000000350745 -882.850849301996 -0.000000009036 -882.850849303846 -0.000000001849 -882.850849304012 -0.000000000166 -882.850849304090 -0.000000000078 -882.850849304 18 8.799271100658e+02 -5.429357874120e+03 1.980384460775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 2818572288 MDV= 2341686541 LenX= 2341686541 LenY= 2341624596 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.55920722e-01 -2.44013421e+00 5.02071326e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007096602 0.046251886 -0.015093441 -0.013110020 0.028247242 -0.009119052 0.015222879 0.008880060 0.003239486 0.005850288 -0.004960432 -0.001177150 0.007691686 -0.006379068 -0.001057789 0.007975054 0.003450255 -0.006722014 0.000210379 -0.002436058 -0.000835201 0.003695502 -0.000129224 0.000887951 0.007832470 0.004659450 0.004457673 -0.020761463 -0.032198788 0.004373993 0.009152486 0.045926702 -0.005974972 0.018751994 0.005279110 -0.005618504 -0.001107279 -0.008469488 0.032425520 -0.002147858 -0.024371253 -0.030849272 0.004131651 0.000478415 0.009444276 -0.002502864 -0.011719760 0.006567465 -0.002474988 -0.012523782 -0.001834692 0.003678002 0.001832314 0.007758265 0.002185080 0.000951013 -0.005866509 -0.002686721 -0.011375800 0.003119298 -0.009529731 -0.015692576 -0.003085551 -0.002038178 0.006732435 0.002668374 -0.006337366 -0.003465404 -0.004686847 0.004107065 -0.000739984 -0.005685904 -0.001420297 -0.008287772 0.001261483 0.005466819 -0.003936230 0.003844133 0.000793480 0.006523856 0.000076408 0.000403964 -0.016956078 0.002080763 0.002483458 0.003407803 0.005967164 -0.006844553 0.006428647 0.006832317 -0.002213706 -0.006232260 0.002299244 -0.002643207 0.007097304 -0.006055620 0.004310019 0.000796592 -0.005359980 0.004834788 -0.009195299 0.009899381 0.000223947 -0.000442502 0.006617801 0.000246093 -0.002165870 -0.006141190 -0.005341389 0.003875912 0.005165984 -0.000579004 -0.003790463 0.006090503 0.000040692 0.006687568 -0.003806016 -0.004024106 0.006096958 -0.004751586 0.002826721 0.007801288 -0.001271317 -0.001382031 -0.004697966 -0.002235277 -0.000767981 -0.006543136 0.001180665 -0.017105174 -0.004695617 0.000969734 0.046251886 0.010337215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.880776365061 -882.881000309729 -0.000223944668 -882.880997001460 0.000003308269 -882.881001918177 -0.000004916717 -882.880981518782 0.000020399395 -882.880980832016 0.000000686766 -882.880981940813 -0.000001108798 -882.880982100707 -0.000000159894 -882.880982144844 -0.000000044137 -882.880982145311 -0.000000000467 -882.880982145489 -0.000000000178 -882.880982145518 -0.000000000029 -882.880982146 12 8.783884849874e+02 -5.361371358772e+03 1.947371307188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 2818572288 MDV= 2341686541 LenX= 2341686541 LenY= 2341624596 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761094 -18.728823 -14.037119 -13.978364 -9.992851 -9.954095 -9.941696 -9.934232 -9.932658 -9.930944 -9.929489 -9.918842 -9.915105 -9.914947 -9.914357 -9.906378 -9.902960 -9.885760 -9.883781 -9.880453 -0.944888 -0.926559 -0.861744 -0.824514 -0.786601 -0.725267 -0.702679 -0.701493 -0.690810 -0.669138 -0.640143 -0.627018 -0.594039 -0.569032 -0.564932 -0.550735 -0.534316 -0.503067 -0.487103 -0.474299 -0.459918 -0.442960 -0.438676 -0.430601 -0.422866 -0.404647 -0.398345 -0.392181 -0.386726 -0.379499 -0.378588 -0.374574 -0.373328 -0.367994 -0.359708 -0.355575 -0.344981 -0.342244 -0.340699 -0.329735 -0.320848 -0.317617 -0.315207 -0.308752 -0.294320 -0.277977 -0.276124 -0.275316 -0.266538 -0.236996 -0.229591 -0.227652 -0.206102 -0.197311 -0.165279 -0.054089 -0.049357 -0.029567 0.030123 0.053278 0.066735 0.072539 0.079800 0.092487 0.099323 0.102631 0.110879 0.113985 0.118903 0.121475 0.123637 0.127631 0.134844 0.136592 0.140689 0.141707 0.148285 0.151412 0.153517 0.161035 0.163338 0.173018 0.175519 0.179933 0.185558 0.191056 0.199193 0.201783 0.206629 0.207327 0.211606 0.216446 0.219729 0.223080 0.225447 0.233047 0.241892 0.246072 0.254254 0.262435 0.268706 0.276045 0.284145 0.291673 0.299044 0.303690 0.304394 0.312023 0.319594 0.323472 0.333364 0.341419 0.348348 0.352208 0.356587 0.360958 0.362580 0.369605 0.382092 0.384478 0.392201 0.398463 0.404296 0.409955 0.412292 0.422709 0.429046 0.435912 0.438178 0.448554 0.454676 0.470027 0.470694 0.486932 0.490695 0.506307 0.509463 0.516966 0.521188 0.533555 0.549421 0.561427 0.569481 0.573507 0.591933 0.604270 0.616357 0.624847 0.636331 0.666440 0.686235 0.696361 0.704395 0.732735 0.742732 0.756950 0.776320 0.780473 0.808230 0.818662 0.850320 0.852384 0.861832 0.881867 0.891845 0.905526 0.918789 0.924703 0.943704 0.955763 0.969413 0.974488 0.991777 0.998297 1.014962 1.028028 1.036000 1.059221 1.075619 1.086431 1.093739 1.107638 1.117291 1.122290 1.128637 1.146589 1.153780 1.165590 1.178931 1.186664 1.194107 1.197951 1.207183 1.224551 1.245869 1.268939 1.286375 1.295258 1.338776 1.362401 1.380916 1.425555 1.456815 1.479580 1.564785 1.617979 1.672257 1.741553 22.309754 22.464129 22.502669 22.544410 22.549334 22.587931 22.605814 22.617838 22.628741 22.634955 22.645635 22.678217 22.685884 22.695159 22.703082 22.792820 31.545095 31.588206 41.485751 41.583528 29.119000 29.117083 22.045347 22.048374 15.956390 15.955119 15.959239 15.957445 15.954977 15.954949 15.957500 15.955579 15.954577 15.954733 15.959155 15.955513 15.955462 15.958284 15.957908 15.956867 2.393572 2.548935 2.044493 1.711427 1.572466 1.490069 1.444984 1.573442 1.568778 1.564151 1.532278 1.509259 1.617027 1.497084 1.541502 1.476425 1.452175 1.444106 1.255722 1.217938 1.335432 1.223051 1.358093 1.214570 1.422830 1.247362 1.228831 1.296604 1.109779 1.014916 1.253279 1.212013 1.155940 1.209747 1.234379 1.242935 1.446537 1.206566 1.834639 1.349511 1.287792 1.233292 1.483598 1.605980 1.239034 1.784448 1.415137 1.337204 1.355657 1.304281 2.114472 1.275882 2.101025 2.289530 1.680563 1.476737 1.425874 2.168989 1.535618 1.181566 1.117088 1.607367 1.350521 1.256566 1.128895 1.282034 1.213833 1.192368 1.153980 1.270672 1.161821 1.143497 1.619900 1.151385 1.253463 1.323560 1.262785 1.224083 1.545205 1.230013 1.259194 1.192669 1.455962 1.535596 1.468807 1.401508 1.450789 1.476939 1.430935 1.266484 1.607928 1.399929 1.373732 1.407404 1.464333 1.324312 1.322202 1.448495 1.406684 1.547432 1.603135 1.386414 1.435421 1.291773 1.818566 1.442034 1.588118 1.553850 1.768736 1.972641 1.719152 1.805823 1.515906 1.821105 1.705154 2.092294 1.724263 2.180847 1.913061 2.004898 1.868461 1.836378 1.841990 2.061626 2.370293 2.207243 2.177262 2.120945 1.997219 2.241195 2.201108 2.162125 2.066932 2.280552 2.069327 2.147925 2.664818 2.022194 2.180008 2.133345 2.149557 2.003006 1.802159 2.270102 1.794345 2.162077 3.330715 2.008331 2.112846 2.333610 2.262687 2.667276 2.129673 2.244922 2.341995 2.407314 2.599643 2.235709 2.393178 2.565984 2.964980 2.809123 2.694284 2.835801 2.871350 2.927288 2.961057 2.851744 2.828291 3.005624 2.910802 2.934357 2.961040 2.907481 2.801420 2.941106 2.758032 2.833839 2.804492 2.757589 2.681171 2.647163 2.656848 2.664750 2.642884 2.682231 2.898081 2.820409 2.697522 2.819726 2.789878 2.860528 2.820800 2.772947 2.645654 2.859002 2.735897 2.842019 2.927313 3.040482 2.976251 2.924580 2.931190 2.992336 4.021639 4.204770 4.604262 5.181328 57.409944 57.410783 57.408678 57.411214 57.409546 57.406282 57.404922 57.392880 57.390247 57.395037 57.397280 57.392037 57.379730 57.385043 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1.17437 0.81405 0.75010 0.56560 0.77573 0.90690 0.93581 0.24185 0.02389 0.18127 1.17439 0.81405 0.75131 0.56495 0.77498 0.91422 0.92646 0.24948 0.12078 0.14639 1.17417 0.81429 0.71971 0.74946 0.92526 0.91571 0.89597 0.23894 0.20730 0.19420 1.17418 0.81426 0.72020 0.74874 0.92840 0.93742 0.86973 0.23649 0.23858 0.15632 1.17442 0.81413 0.75568 0.53245 0.75540 0.93343 0.91591 0.23621 0.13124 -0.01172 0.51309 0.26780 0.50840 0.24442 0.51382 0.29518 0.51527 0.26715 0.51357 0.29925 0.51401 0.29817 0.51166 0.27601 0.51190 0.31384 0.51671 0.27290 0.50995 0.20135 0.51502 0.28120 0.50685 0.22703 0.51335 0.22097 0.51817 0.28320 0.51590 0.24779 0.51606 0.24603 0.50680 0.25456 0.50860 0.26221 0.50998 0.24186 0.50955 0.24279 0.50772 0.24617 0.51147 0.26030 0.51567 0.25534 0.49173 0.17780 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.241398 -0.429174 -0.341843 -0.255509 -0.159409 -0.411138 -0.421051 -0.354338 -0.415927 0.112654 0.068373 -0.386122 0.347716 0.395545 -0.346737 -0.369584 -0.437015 -0.835010 -0.824315 -0.237135 0.219114 0.247181 0.191002 0.217577 0.187184 0.187815 0.212323 0.174262 0.210397 0.288698 0.203783 0.266119 0.265687 0.198625 0.236318 0.237906 0.238639 0.229185 0.248152 0.247658 0.246109 0.228225 0.228986 0.330474 0.00000 -7.32808981e-01 -2.37767607e+00 4.96779212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8626 -6.0434 1.2627 6.4488 -114.1685 -138.9617 -112.3630 2.3593 -0.2676 3.4572 7.6625 -17.1306 9.4681 2.3593 -0.2676 3.4572 -28.4797 -112.4966 7.4040 12.9126 -8.0553 -4.6791 -12.2477 -15.0540 9.5633 -2.0404 -3724.8968 -2635.1654 -1280.7133 -21.3934 76.9757 302.0001 122.5654 70.0460 82.9910 -1189.4377 -869.0025 -613.7416 13.9940 20.5414 28.0129 0 -882.8809821 7.347E-9 2.195E-5 5.6968895,-12.7361815,7.039292,1.7541165,-0.1989756,2.5703337 C01 [X(C16H24N2O2)] -0.732809 -2.3776761 0.4967792 @ 0.000006265 0.000021834 -0.000010335 -0.000014870 0.000002072 -0.000027461 -0.000015389 0.000099620 0.000052769 0.000015704 -0.000041437 0.000032725 -0.000057397 0.000004949 -0.000103893 0.000013232 -0.000006382 0.000020137 -0.000013163 0.000012467 0.000002804 -0.000010779 0.000000499 0.000014955 0.000084460 -0.000064805 0.000005139 0.000025899 -0.000047707 0.000012384 0.000024868 0.000005588 -0.000016190 -0.000065991 0.000062726 -0.000033738 0.000008494 0.000001977 -0.000012696 -0.000000404 0.000001631 0.000017696 0.000025106 -0.000022804 0.000006413 -0.000000420 0.000006658 0.000010028 -0.000001198 -0.000001813 -0.000006446 -0.000021165 0.000006117 0.000002033 0.000007510 -0.000005251 -0.000006346 -0.000000995 -0.000004769 0.000000922 0.000004903 -0.000001403 0.000009911 -0.000001532 0.000001556 -0.000005402 -0.000003208 0.000002772 -0.000001514 0.000000626 0.000003752 -0.000001052 0.000003540 -0.000000648 0.000001880 0.000001593 0.000009223 0.000000077 -0.000001508 0.000006277 0.000003362 -0.000008279 0.000013399 0.000001773 -0.000011564 0.000010108 0.000001752 -0.000015554 -0.000020235 0.000016352 0.000004842 -0.000008943 0.000002162 0.000009837 -0.000015837 0.000002694 -0.000007420 0.000000518 -0.000001929 -0.000003477 -0.000010927 -0.000009355 0.000002718 -0.000003690 0.000001825 0.000003194 -0.000002529 0.000002150 -0.000001667 -0.000003590 -0.000006220 0.000007126 0.000006116 0.000007254 0.000003749 -0.000004914 -0.000002885 -0.000003674 -0.000008885 -0.000002676 -0.000000875 0.000005638 0.000003450 0.000007272 -0.000005785 0.000000221 0.000005879 -0.000001429 0.000004548 -0.000006289 -0.000001715 0.000010722 252.18339999999984 AuxInfo=1/0/N:18,19,7,8,20,16,17,6,9,12,15,13,14,5,11,10,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,20.1/rA:44O1ONNCCCCCC3C3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s1s4s5;s4;s4;s11;s11;s2s12;s13;s14;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000135792 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:18,19,7,8,20,16,17,6,9,12,15,13,14,5,11,10,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,20.1/rA:44O1ONNCCCCCC3C3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s1s4s5;s4;s4;s11;s11;s2s12;s13;s14;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13566.inp" -scrdir="/scratch/" chk=000135792-Freq.chk nprocshared=8 mem=21GB #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 000135792 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000057 0.082918 0.026075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.283508e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1652.7305967833 248 576 248 75 75 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:18,19,7,8,20,16,17,6,9,12,15,13,14,5,11,10,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,20.1/rA:44O1ONNCCCCCC3C3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s1s4s5;s4;s4;s11;s11;s2s12;s13;s14;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.284481 0.000000 3.244419 6.481221 0.000000 2.318674 3.821351 3.291177 0.000000 2.468068 6.033287 1.486870 2.521232 0.000000 2.852180 6.980068 2.473243 3.763168 1.546799 0.000000 4.350229 8.424872 2.906941 5.019443 2.545977 1.545619 0.000000 4.846633 8.726369 2.475007 5.427673 2.957935 2.544920 1.546533 0.000000 4.588484 7.949437 1.482240 4.609439 2.480011 2.940116 2.530220 1.542213 0.000000 1.267636 4.537756 2.479293 1.405017 1.545084 2.531340 3.906692 4.361079 3.828568 0.000000 3.667656 4.768168 3.549850 1.454277 2.933961 4.333121 5.278564 5.611884 4.578373 2.524936 0.000000 2.736107 2.479181 4.631414 1.488970 3.880863 4.918676 6.310064 6.779362 6.022913 2.470190 2.525578 0.000000 4.575314 5.237553 3.675599 2.501229 3.625068 5.151673 5.881514 5.860101 4.551803 3.445995 1.424202 3.437176 0.000000 4.466345 5.637333 4.457975 2.474433 3.546082 4.671294 5.495125 6.102664 5.246585 3.365480 1.430312 3.307157 2.486381 0.000000 3.254968 1.470281 5.052629 2.546388 4.698330 5.777827 7.151703 7.360706 6.510479 3.276971 3.534155 1.546912 3.950156 4.604108 0.000000 5.903137 6.428200 4.640934 3.783731 4.631425 6.091667 6.583145 6.531664 5.178420 4.713349 2.441825 4.667997 1.420134 2.837581 5.244931 0.000000 5.819369 6.745532 5.275986 3.765336 4.575011 5.702571 6.252952 6.752938 5.795037 4.656198 2.447456 4.570410 2.847366 1.413793 5.739844 2.442082 0.000000 4.608810 4.956666 3.601434 2.989727 4.016346 5.541480 6.293345 5.974590 4.583294 3.706135 2.585674 3.719778 1.520307 3.896706 3.627807 2.532656 4.366609 0.000000 4.308583 5.783324 5.047153 2.891832 3.786578 4.484571 5.437792 6.381820 5.859715 3.475165 2.562443 3.437447 3.876242 1.517725 4.953215 4.355199 2.546118 5.147608 0.000000 6.429120 7.094622 5.356598 4.278266 5.037785 6.336909 6.756852 6.950709 5.765794 5.210054 2.824529 5.133305 2.463746 2.457470 6.013044 1.408231 1.413359 3.839817 3.848714 0.000000 3.301418 6.419175 2.157921 2.632289 1.120302 2.173429 2.811884 3.364469 2.759407 2.183456 2.507688 4.067969 3.254542 2.765926 5.098668 4.001775 3.629344 4.034956 3.112456 4.166544 0.000000 2.543818 6.814944 2.739968 4.080780 2.158519 1.103952 2.194785 2.842229 3.362729 2.694468 4.922589 5.046650 5.695990 5.451472 5.683017 6.779156 6.581269 5.838008 5.244471 7.171485 3.073907 0.000000 3.005718 6.996512 3.430414 3.865520 2.180156 1.107225 2.195260 3.510594 3.935899 2.779010 4.451749 4.863055 5.500883 4.508866 5.925979 6.398598 5.588164 6.093657 3.973159 6.443326 2.475027 1.781269 0.000000 4.931805 9.145002 3.903445 5.904849 3.505625 2.185920 1.106434 2.193758 3.497215 4.708637 6.272416 7.098734 6.952575 6.417014 7.944571 7.669396 7.202202 7.350206 6.173609 7.788805 3.821778 2.517740 2.545121 0.000000 4.926593 8.784618 3.342820 5.154942 2.837370 2.186124 1.110684 2.179365 2.813145 4.266174 5.136916 6.506867 5.741180 5.107486 7.499384 6.233730 5.674336 6.381029 5.064811 6.209976 2.645115 3.106244 2.504676 1.779996 0.000000 5.945420 9.795619 3.432592 6.416021 3.956196 3.511314 2.197541 1.107083 2.180450 5.416496 6.451564 7.807448 6.605849 6.839241 8.411675 7.104487 7.325949 6.758858 7.150924 7.450712 4.175971 3.863668 4.362028 2.557559 2.496569 0.000000 4.751428 8.676449 2.737879 5.720977 3.363750 2.824563 2.183360 1.106569 2.167426 4.527046 6.132780 6.953233 6.377362 6.777904 7.359463 7.199746 7.555875 6.273176 7.012143 7.748827 4.045294 2.674597 3.845299 2.511198 3.093907 1.791112 0.000000 5.158913 8.323979 2.171309 4.750807 2.785437 3.366452 2.810103 2.175194 1.121132 4.203456 4.390763 6.229035 4.311523 4.833129 6.877781 4.658364 5.145625 4.631536 5.538241 5.065647 2.592926 4.058556 4.174491 3.823323 2.632209 2.473643 3.085050 0.000000 5.278336 8.369353 2.108220 5.290656 3.416565 3.935378 3.496620 2.188691 1.105817 4.587284 5.237048 6.646400 4.944463 6.046630 6.920490 5.514774 6.511284 4.688644 6.802169 6.273029 3.752784 4.174269 4.977716 4.349422 3.831020 2.538443 2.482261 1.797215 0.000000 3.528562 6.064803 1.027538 3.057590 2.102559 3.387657 3.891176 3.385012 2.096398 2.654816 3.144708 4.346357 2.939198 4.256503 4.600076 3.937765 4.985590 2.637126 5.102539 4.856699 2.540362 3.641846 4.242841 4.915450 4.198219 4.239179 3.638359 2.549254 2.374907 0.000000 3.769122 2.752209 5.381654 2.108713 4.584787 5.678349 6.999106 7.522539 6.688488 3.339002 2.546140 1.106784 3.428357 3.010863 2.187650 4.424317 4.109727 3.969986 3.186886 4.709653 4.525238 5.948802 5.524262 7.819752 7.044631 8.499848 7.809556 6.733972 7.329307 5.021279 0.000000 2.444596 2.670035 5.014653 2.118616 4.068749 4.787560 6.276512 6.924228 6.398388 2.593402 3.320407 1.105171 4.410780 3.851568 2.151859 5.627304 5.203862 4.730377 3.537334 5.960003 4.354614 4.810778 4.557405 6.927296 6.539416 7.978712 7.030858 6.673038 7.106275 4.934335 1.802684 0.000000 2.736109 2.051167 4.687727 2.820465 4.464991 5.393934 6.771806 6.897486 6.164650 3.065152 4.022754 2.178331 4.426733 5.178695 1.100371 5.809021 6.386250 3.901335 5.458906 6.655926 5.090268 5.109189 5.648995 7.496571 7.270473 7.973539 6.747031 6.698492 6.521013 4.339631 3.093661 2.465422 0.000000 3.967400 2.134781 5.058878 2.828056 4.945291 6.210797 7.456160 7.490018 6.448840 3.724199 3.430909 2.204148 3.439461 4.629011 1.108840 4.652316 5.569565 2.876767 5.294157 5.585190 5.253874 6.196492 6.481177 8.340753 7.745406 8.487638 7.539081 6.751717 6.733419 4.406283 2.556315 3.088889 1.804877 0.000000 6.703301 7.023675 5.148895 4.669640 5.404387 6.880901 7.262779 7.006488 5.556239 5.545305 3.434366 5.505070 2.173785 3.934348 5.854223 1.096768 3.436270 2.710466 5.451958 2.174182 4.854944 7.521036 7.296339 8.364885 6.937149 7.499149 7.645387 5.038502 5.689318 4.338711 5.287121 6.518758 6.383454 5.103908 0.000000 6.571267 7.535773 6.138800 4.643045 5.316469 6.257947 6.721295 7.367279 6.547413 5.458002 3.441185 5.358388 3.943526 2.171395 6.629563 3.435432 1.096161 5.462632 2.743135 2.179157 4.300993 7.200007 5.995162 7.587954 6.020268 7.865825 8.231290 5.817732 7.323895 5.952282 4.816083 5.860838 7.298835 6.537073 4.341723 0.000000 5.273074 4.671079 4.665238 3.589180 5.022235 6.538782 7.368430 7.064747 5.677055 4.495145 3.223212 3.924052 2.174109 4.459549 3.548707 2.932491 4.845853 1.107262 5.709043 4.232333 5.039463 6.781729 7.032030 8.413931 7.459503 7.855722 7.317955 5.726581 5.725119 3.701085 4.007962 4.997668 3.987228 2.567972 2.925233 5.917976 0.000000 5.301054 5.984556 3.602968 3.892900 4.353239 5.830934 6.341070 5.779920 4.288228 4.377627 3.389940 4.771710 2.175956 4.596518 4.647254 2.753155 4.869180 1.105466 5.913113 4.123210 4.361385 6.141391 6.516771 7.412638 6.414526 6.438459 6.093013 4.301988 4.169989 2.586232 5.055714 5.741678 4.786246 3.879520 2.581971 5.944314 1.774363 0.000000 3.737111 4.402717 3.095145 2.568621 3.530076 4.969804 5.862269 5.557009 4.302632 3.022848 2.732478 3.255887 2.192631 4.156182 2.994588 3.458413 4.919847 1.101659 5.170393 4.648370 3.840689 5.090816 5.565614 6.857905 6.126977 6.447319 5.694550 4.598833 4.436919 2.210178 3.795473 4.152742 3.013888 2.426365 3.772516 5.999853 1.776839 1.793754 0.000000 4.119437 5.007222 5.518084 2.822198 4.248628 4.924343 6.082763 7.030271 6.519951 3.530473 2.876787 2.865094 4.233074 2.186465 4.397389 4.885487 3.309037 5.343119 1.105211 4.527204 3.814408 5.503597 4.366475 6.767153 5.862738 7.888459 7.533051 6.340160 7.429343 5.526113 2.515107 2.794733 4.972918 4.882012 5.963270 3.549373 5.758137 6.244235 5.255717 0.000000 3.777778 6.089248 4.511979 2.916869 3.115422 3.528409 4.483315 5.562576 5.256603 3.019350 2.901022 3.681108 4.241952 2.180128 5.169577 4.861577 3.263311 5.382632 1.106581 4.481097 2.525615 4.318716 2.912322 5.141853 4.160106 6.339546 6.170094 5.019618 6.272935 4.779599 3.749504 3.597422 5.461189 5.613223 5.937278 3.486506 6.093126 6.067612 5.242856 1.771400 0.000000 5.360109 6.706325 5.954068 3.980690 4.696566 5.257202 6.038145 7.065701 6.607191 4.544719 3.476213 4.455160 4.657058 2.171268 5.970280 4.858755 2.637009 6.036514 1.102906 4.048220 3.896074 6.094896 4.644364 6.707684 5.505330 7.732165 7.782738 6.151213 7.572765 6.035395 4.055425 4.514827 6.529195 6.281411 5.934822 2.368871 6.564418 6.749471 6.168667 1.786409 1.786625 0.000000 7.512478 8.084118 6.261413 5.373848 6.013540 7.261076 7.537896 7.687150 6.501515 6.283985 3.920136 6.196997 3.453839 3.447735 7.045660 2.175040 2.178905 4.707173 4.723759 1.095612 5.092631 8.139555 7.362891 8.555488 6.895784 8.071560 8.543986 5.691978 6.944919 5.759708 5.707971 7.023539 7.714090 6.559834 2.504777 2.509774 5.012386 4.839232 5.601668 5.435456 5.375983 4.728960 0.000000 4.977963 0.990909 7.004712 4.110289 6.506056 7.537086 8.956686 9.296175 8.440488 5.053228 4.811513 2.722556 5.237454 5.542813 2.026166 6.279147 6.524300 5.100862 5.732897 6.854314 6.740448 7.489530 7.495157 9.720536 9.211917 10.340440 9.340052 8.702521 8.880000 6.524206 2.581709 3.046301 2.883693 2.383041 6.863750 7.260833 4.682774 6.161911 4.747516 4.919584 6.209106 6.560316 7.781077 0.000000 C16H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:18,19,7,8,20,16,17,6,9,12,15,13,14,5,11,10,3,4,2,1/E:(1,2)(6,7)(12,13)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,20.1/rA:44O1ONNCCCCCC3C3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s1s4s5;s4;s4;s11;s11;s2s12;s13;s14;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3836464 0.2718182 0.2143932 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= 71368 LenC2= 13011 LenP2D= 41430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.58D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.441315398506 -882.569105548043 -0.127790149537 -882.628271525526 -0.059165977483 -881.976209642368 0.652061883158 -882.833455452864 -0.857245810496 -882.872110733022 -0.038655280158 -882.880668621102 -0.008557888079 -882.880920946068 -0.000252324966 -882.880999560520 -0.000078614452 -882.881006822407 -0.000007261887 -882.880994960965 0.000011861442 -882.880995377079 -0.000000416114 -882.880995234203 0.000000142876 -882.880995524119 -0.000000289916 -882.880995563591 -0.000000039472 -882.880995564259 -0.000000000668 -882.880995564333 -0.000000000075 -882.880995564394 -0.000000000061 -882.880995564 18 8.783882589127e+02 -5.361370922035e+03 1.947371070775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605164. IVT= 207038 IEndB= 207038 NGot= 2818572288 MDV= 2341686125 LenX= 2341686125 LenY= 2341624180 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410910. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.15D+02 8.38D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 6.86D+01 1.89D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.96D-01 4.42D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 4.73D-05 4.57D-04. 72 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 4.70D-09 8.95D-06. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 8.25D-13 7.41D-08. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 6.08D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 605 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.054 -7.955 202.481 1.685 -4.251 180.816 259.763 -25.875 384.794 5.640 -9.169 334.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3553.300S 2017-07-11T05:51:51.000+02:00 -18.76111 -18.72882 -14.03711 -13.97837 -9.99286 -9.95409 -9.94171 -9.93424 -9.93266 -9.93095 -9.92949 -9.91884 -9.91511 -9.91496 -9.91435 -9.90637 -9.90296 -9.88577 -9.88378 -9.88046 -0.94489 -0.92657 -0.86175 -0.82451 -0.78660 -0.72527 -0.70268 -0.70149 -0.69081 -0.66914 -0.64014 -0.62702 -0.59404 -0.56903 -0.56493 -0.55074 -0.53432 -0.50307 -0.48710 -0.47430 -0.45992 -0.44296 -0.43868 -0.43060 -0.42286 -0.40465 -0.39835 -0.39218 -0.38673 -0.37950 -0.37859 -0.37457 -0.37333 -0.36799 -0.35971 -0.35557 -0.34498 -0.34224 -0.34070 -0.32974 -0.32085 -0.31762 -0.31521 -0.30875 -0.29432 -0.27798 -0.27613 -0.27532 -0.26654 -0.23699 -0.22960 -0.22766 -0.20611 -0.19731 -0.16528 -0.05409 -0.04935 -0.02958 0.03012 0.05328 0.06673 0.07254 0.07977 0.09248 0.09931 0.10262 0.11087 0.11398 0.11890 0.12147 0.12363 0.12763 0.13484 0.13659 0.14068 0.14171 0.14828 0.15140 0.15351 0.16102 0.16332 0.17301 0.17552 0.17993 0.18554 0.19105 0.19919 0.20178 0.20662 0.20732 0.21161 0.21644 0.21973 0.22307 0.22544 0.23304 0.24189 0.24608 0.25425 0.26241 0.26869 0.27600 0.28411 0.29166 0.29906 0.30367 0.30439 0.31201 0.31956 0.32345 0.33337 0.34140 0.34833 0.35221 0.35659 0.36096 0.36259 0.36959 0.38208 0.38444 0.39220 0.39839 0.40425 0.40993 0.41228 0.42272 0.42904 0.43593 0.43815 0.44853 0.45466 0.47003 0.47069 0.48692 0.49065 0.50631 0.50946 0.51697 0.52120 0.53354 0.54938 0.56141 0.56950 0.57351 0.59196 0.60425 0.61635 0.62481 0.63632 0.66644 0.68628 0.69636 0.70442 0.73273 0.74272 0.75696 0.77632 0.78044 0.80820 0.81866 0.85031 0.85237 0.86181 0.88187 0.89185 0.90552 0.91878 0.92470 0.94369 0.95575 0.96940 0.97449 0.99177 0.99827 1.01496 1.02803 1.03601 1.05922 1.07560 1.08642 1.09374 1.10763 1.11729 1.12229 1.12864 1.14659 1.15378 1.16558 1.17893 1.18666 1.19410 1.19792 1.20717 1.22454 1.24588 1.26894 1.28636 1.29524 1.33879 1.36239 1.38092 1.42555 1.45683 1.47958 1.56481 1.61800 1.67225 1.74157 22.30975 22.46412 22.50266 22.54441 22.54933 22.58792 22.60581 22.61783 22.62874 22.63495 22.64563 22.67821 22.68588 22.69515 22.70308 22.79282 31.54510 31.58821 41.48573 41.58353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.241431 -0.429163 -0.341828 -0.255518 -0.159561 -0.411039 -0.421226 -0.354269 -0.415886 0.112747 0.068303 -0.386270 0.347694 0.395404 -0.346640 -0.369506 -0.436831 -0.834946 -0.824344 -0.237135 0.219197 0.247167 0.191021 0.217592 0.187237 0.187808 0.212313 0.174254 0.210378 0.288688 0.203802 0.266128 0.265703 0.198579 0.236306 0.237878 0.238609 0.229162 0.248129 0.247658 0.246117 0.228240 0.228996 0.330480 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 O O N N C C C C C C C C C C C C C C C C -0.241431 -0.098682 -0.053140 -0.255518 0.059636 0.027149 -0.016397 0.045852 -0.031255 0.112747 0.068303 0.083661 0.347694 0.395404 0.117643 -0.133200 -0.198954 -0.119045 -0.102329 -0.008139 0.00000 -5.03960232e-01 2.48577206e+00 -5.70501918e-02 1.82053916e+02 -7.95509533e+00 2.02480787e+02 1.68458982e+00 -4.25056535e+00 1.80816376e+02 -16.4564 -7.5366 -0.0007 -0.0007 -0.0004 8.1640 11.8915 27.4292 50.8463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7719 27.3509 50.6999 52.7032 60.0803 71.8444 95.4514 99.7240 118.3267 134.7793 171.2840 189.1161 217.0119 220.5084 230.3192 238.2787 262.8510 276.3353 304.4222 321.2127 331.6900 358.0287 378.4407 394.7313 424.7360 450.7521 481.9702 506.0593 512.1287 519.9654 550.5665 562.2461 604.9621 631.1661 700.8686 722.5517 755.2767 782.3423 785.3992 793.0157 819.3956 840.5514 867.6538 903.5188 914.0174 924.5761 926.1063 928.4258 965.9163 976.5900 981.5005 1003.1234 1030.2054 1031.6344 1040.8636 1043.7627 1049.1194 1067.6430 1072.5469 1073.0327 1099.9535 1120.6857 1128.0954 1152.2830 1163.3766 1179.3787 1207.2282 1227.7825 1248.5106 1256.9042 1258.8720 1265.5041 1276.0958 1299.0559 1302.6951 1317.0744 1331.0336 1337.1086 1344.6652 1350.0709 1359.8555 1360.7060 1369.6637 1383.2680 1393.1130 1405.3266 1436.3678 1438.1657 1447.6717 1453.3987 1455.4598 1460.0699 1465.8432 1468.0197 1472.5188 1474.3007 1477.5428 1482.9358 1491.7013 1585.7998 1595.5634 1602.1036 2840.5163 2849.5052 2962.4279 2977.4229 2980.7245 2982.4946 2988.4922 2996.0868 2998.3139 3029.2714 3034.1991 3050.4843 3054.5038 3056.6355 3065.6104 3074.9368 3090.1320 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