Gaussian 09 GINC-KIMIK2069 CBGUSER 000289467 EM64L-G09RevD.01 13-Apr-2018 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 286.1814999999998 0 1 AuxInfo=1/0/N:16,17,21,22,20,13,14,15,9,11,12,10,19,18,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:45OOONN2N2NNC3C3C3C3C3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1;s2s10;s3s10;s9s11;s9s12;s5;s15;s15;s4s6s7;s5s6s8;s1;s2;s3;s13;s14;s15;s4;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21890.inp" -scrdir="/scratch/" chk=000289467.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 000289467 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 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 10 20 11 21 12 22 9 18 26 15 19 18 19 18 42 43 19 44 45 13 14 11 12 13 14 23 24 16 17 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.3877 1.455 1.3656 1.4528 1.3722 1.4503 1.4301 1.4344 1.0266 1.4791 1.3079 1.3172 1.426 1.4143 1.0109 1.0291 1.4291 1.0177 1.0131 1.3937 1.4167 1.4091 1.4207 1.4109 1.3952 1.0903 1.0815 1.5363 1.539 1.1243 1.0934 1.0965 1.0963 1.0949 1.0932 1.0972 1.0911 1.0942 1.0965 1.097 1.093 1.0953 1.0978 1.0941 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 9 9 18 15 18 18 18 42 19 19 44 4 4 13 1 1 11 2 2 10 3 3 10 9 9 11 9 9 12 5 5 5 16 16 17 15 15 15 27 27 28 15 15 15 30 30 31 4 4 6 5 5 6 1 1 1 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 18 26 26 19 19 42 43 43 44 45 45 13 14 14 11 12 12 10 13 13 10 14 14 11 23 23 12 24 24 16 17 25 17 25 25 27 28 29 28 29 29 30 31 32 31 32 32 6 7 7 6 8 8 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 113.774 118.7377 118.0137 124.6742 115.2303 114.65 123.7375 126.0306 118.4467 115.5591 112.6756 115.4065 115.2718 111.6227 122.2013 116.4227 121.1312 119.9363 121.6441 118.1711 127.111 111.8908 120.9951 113.5573 124.7846 121.6448 119.3862 122.0152 118.584 118.668 120.4648 120.8595 106.6341 111.596 110.2672 110.7464 108.6998 108.8495 111.2371 110.8847 111.3183 108.106 108.1078 107.0168 111.0289 112.2121 111.0548 107.5353 107.2883 107.4946 119.4261 111.959 128.4117 122.3439 127.1511 110.4546 110.5681 102.02 109.4568 111.936 111.3484 111.1289 110.3003 109.6489 101.6798 110.7273 112.0443 112.0898 101.5618 110.2712 110.312 110.8851 111.269 112.0701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 10 10 10 21 21 11 11 11 22 22 12 12 12 18 18 26 26 9 9 26 26 19 19 19 15 15 19 19 18 18 42 42 43 43 44 44 45 45 4 4 14 14 4 4 13 13 1 1 12 12 1 1 11 11 2 2 10 10 3 3 10 10 5 5 5 17 17 17 25 25 25 5 5 5 16 16 16 25 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 10 10 20 20 20 11 11 21 21 21 12 12 22 22 22 9 9 9 9 18 18 18 18 15 15 15 19 19 18 18 19 19 18 18 18 18 19 19 19 19 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 12 33 34 35 10 13 36 37 38 10 14 39 40 41 13 14 13 14 6 7 6 7 16 17 25 6 8 4 7 5 8 4 6 4 6 5 6 5 6 11 23 11 23 12 24 12 24 2 13 2 13 3 14 3 14 9 23 9 23 9 24 9 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 119.2623 -66.5689 -57.4394 -176.6385 65.5808 1.1932 -178.1551 54.4221 -67.7707 173.4418 -178.041 3.2691 178.1627 60.5521 -63.7682 33.834 -151.7935 -173.7179 0.6545 15.4153 -169.3362 -137.1731 38.0754 168.7926 -70.1513 50.9517 178.7738 -4.061 -172.2254 13.4012 9.7113 -167.8775 31.8114 -153.4717 169.9793 -15.3038 175.8841 -6.6718 43.4024 -139.1535 173.9836 -7.4251 -0.1279 178.4634 -174.4252 6.5676 0.0119 -178.9953 -4.3295 174.9651 -178.6988 0.5957 6.2764 -174.9876 -179.4555 -0.7195 179.2079 0.568 -0.1858 -178.8256 179.0104 -1.9865 0.4211 179.4242 -178.3114 -57.9705 61.0512 60.0917 -179.5673 -60.5456 -59.4431 60.8979 179.9196 -171.8243 67.8013 -52.5391 -53.1936 -173.568 66.0916 66.2512 -54.1232 -174.4636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 12966 LenP2D= 39753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.70D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00249 0.00293 0.00364 0.00463 0.00513 0.00718 0.00941 0.00967 0.01022 0.01138 0.01313 0.01323 0.01554 0.01740 0.01856 0.01909 0.01937 0.01993 0.02027 0.02047 0.02052 0.02090 0.02164 0.02395 0.02684 0.03374 0.03608 0.04457 0.04945 0.05386 0.05498 0.05602 0.05628 0.06956 0.08375 0.09896 0.09948 0.10084 0.10569 0.10602 0.10666 0.14761 0.14968 0.15744 0.15791 0.15885 0.15954 0.15981 0.15988 0.15994 0.15998 0.16004 0.16005 0.16007 0.16016 0.16028 0.16032 0.16049 0.16117 0.16197 0.16384 0.16537 0.16868 0.17562 0.18789 0.20721 0.22839 0.23364 0.23490 0.23864 0.24587 0.24798 0.24925 0.25007 0.25055 0.25337 0.25996 0.26494 0.28782 0.29241 0.30237 0.30825 0.31998 0.33380 0.33880 0.33929 0.34018 0.34055 0.34091 0.34117 0.34237 0.34266 0.34342 0.34364 0.34420 0.34444 0.34516 0.34622 0.34701 0.34801 0.35540 0.35785 0.36014 0.37866 0.38143 0.38968 0.40094 0.40729 0.40901 0.41358 0.42007 0.42322 0.43040 0.43324 0.44343 0.45150 0.45373 0.45807 0.46136 0.47841 0.48963 0.49520 0.50067 0.56714 0.59684 0.64688 0.70255 2.11061 RFO step: Lambda=-1.56611762D-07. 1 2 3 0.00165688 0.00000140 0.00000000 0.00000117 0.00000061 0.00000061 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 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 2.66847 2.79520 2.66373 2.79542 2.66051 2.76420 2.68482 2.64698 1.92957 2.79768 2.52594 2.53087 2.64814 2.59887 1.92561 2.04304 2.63186 1.92114 1.91708 2.66755 2.69196 2.68405 2.69602 2.66872 2.66545 2.05792 2.07030 2.91504 2.93471 2.11286 2.08958 2.08657 2.08963 2.09067 2.08894 2.08820 2.09143 2.08096 2.08571 2.09326 2.08329 2.08078 2.07887 2.09298 2.09396 2.00951 2.03250 2.05110 2.28436 1.99846 2.00036 2.11006 2.10139 2.14991 1.92924 2.20381 2.04937 2.13392 2.09960 2.15934 2.03126 2.09248 2.08904 2.13136 2.06197 2.13193 2.02851 2.12128 2.01248 2.16209 2.10855 2.08778 2.08923 2.10610 2.09390 2.08887 2.10041 1.89391 1.93738 1.93490 1.93550 1.87141 1.88989 1.93813 1.92903 1.91852 1.89747 1.89302 1.88649 1.93634 1.94875 1.91258 1.89360 1.89196 1.87883 2.10486 2.03028 2.14805 2.16152 2.17990 1.94175 1.92678 1.83756 1.92722 1.91997 1.92632 1.92426 1.92001 1.93498 1.83388 1.92245 1.91637 1.93443 1.83480 1.94139 1.94616 1.91316 1.91341 1.91337 2.01891 -1.16680 -1.01453 -3.08597 1.12044 1.00964 -2.18920 1.09722 -1.03349 -3.12427 -3.10491 0.04917 3.11565 1.04634 -1.09543 -0.04437 3.11313 3.09779 -0.02790 -0.02381 3.11977 3.11721 -0.02239 2.73478 -1.41728 0.68397 3.13480 -0.01352 -3.14125 -0.00179 -0.01121 3.13631 -0.01696 3.12668 -3.13697 0.00667 -3.11218 0.02342 0.00308 3.13868 -3.14103 0.01347 -0.01587 3.13862 3.13604 -0.00265 0.00971 -3.12898 -0.07939 3.12246 3.10458 0.02325 0.02616 -3.12750 3.12429 -0.02938 -3.08560 0.04296 -0.00088 3.12768 -3.14140 -0.00273 0.01334 -3.13118 -3.13027 -1.02290 1.05807 1.02064 3.12802 -1.07420 -1.03935 1.06803 -3.13419 3.12888 1.01423 -1.06577 -1.04757 3.12097 1.04096 1.00115 -1.11350 3.08968 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00008 -0.00002 -0.00004 -0.00002 -0.00015 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00008 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00011 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00007 -0.00007 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00003 -0.00007 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00000 -0.00004 0.00001 0.00006 0.00005 0.00000 -0.00001 -0.00005 -0.00005 0.00006 0.00006 0.00001 -0.00009 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00001 0.00005 -0.00005 -0.00004 -0.00009 0.00000 0.00010 -0.00009 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0.00019 0.00015 0.00014 0.00012 0.00017 0.00015 -0.00008 0.00013 -0.00004 0.00017 0.00043 0.00042 0.00042 0.00040 0.00038 0.00038 0.00038 0.00036 0.00036 0.00030 0.00027 0.00027 0.00029 0.00027 0.00027 0.00031 0.00029 0.00029 0.00003 0.00003 0.00001 -0.00010 -0.00002 0.00001 -0.00004 -0.00006 -0.00003 0.00005 0.00000 -0.00003 -0.00003 -0.00006 -0.00004 -0.00019 -0.00004 -0.00001 -0.00001 0.00000 0.00005 -0.00007 0.00006 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00007 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00017 0.00007 -0.00001 0.00003 -0.00006 0.00003 0.00004 0.00002 0.00003 -0.00017 0.00010 -0.00006 0.00006 0.00001 0.00001 -0.00004 0.00004 0.00025 -0.00026 0.00002 0.00000 -0.00001 0.00002 -0.00006 0.00005 0.00000 -0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00006 0.00003 -0.00010 0.00003 0.00003 -0.00004 0.00004 -0.00002 -0.00005 0.00005 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00006 -0.00001 0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00002 0.00006 -0.00008 0.00001 0.00009 0.00001 0.00002 -0.00002 -0.00011 0.00004 0.00013 -0.00001 0.00008 0.00003 -0.00026 0.00006 0.00001 0.00002 0.00000 -0.00004 -0.00004 -0.00124 -0.00112 -0.00047 -0.00056 -0.00049 -0.00032 -0.00020 0.00146 0.00125 0.00151 0.00038 0.00042 -0.00028 -0.00031 -0.00028 0.00047 0.00003 0.00036 -0.00008 -0.00187 -0.00135 -0.00176 -0.00124 -0.00034 -0.00034 -0.00033 -0.00005 -0.00010 0.00007 -0.00048 0.00024 0.00028 -0.00229 -0.00176 -0.00017 0.00037 -0.00025 -0.00029 0.00017 0.00013 -0.00025 -0.00035 0.00021 0.00010 0.00035 0.00007 -0.00007 -0.00035 0.00010 -0.00002 -0.00001 -0.00013 0.00018 0.00014 0.00030 0.00027 -0.00022 -0.00012 -0.00010 0.00000 -0.00020 0.00008 -0.00017 0.00011 0.00027 0.00024 0.00025 0.00035 0.00032 0.00033 0.00031 0.00028 0.00029 -0.00008 -0.00011 -0.00006 -0.00008 -0.00011 -0.00006 -0.00009 -0.00011 -0.00006 0.00002 0.00003 0.00008 -0.00010 -0.00005 0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00004 -0.00008 0.00003 -0.00001 -0.00003 -0.00028 -0.00006 -0.00002 -0.00002 -0.00001 0.00002 -0.00005 0.00006 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00011 0.00007 0.00004 0.00000 0.00000 0.00001 -0.00018 0.00012 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00007 0.00003 -0.00006 0.00001 -0.00006 0.00005 0.00000 0.00002 -0.00007 0.00006 0.00031 -0.00032 0.00001 0.00004 -0.00004 0.00001 -0.00007 0.00005 0.00001 -0.00004 -0.00001 0.00005 -0.00005 -0.00004 0.00009 0.00001 -0.00005 0.00000 0.00002 -0.00003 0.00005 -0.00004 -0.00007 0.00008 0.00002 0.00000 0.00000 0.00007 0.00000 -0.00009 -0.00001 0.00001 0.00000 0.00008 -0.00003 -0.00006 0.00004 0.00006 -0.00010 0.00001 0.00009 0.00000 0.00004 -0.00002 -0.00012 0.00008 0.00005 -0.00003 0.00022 0.00011 -0.00044 0.00005 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00142 -0.00139 -0.00080 -0.00090 -0.00081 -0.00033 -0.00018 0.00119 0.00082 0.00134 0.00060 0.00067 -0.00043 -0.00048 -0.00045 0.00028 -0.00016 -0.00057 -0.00101 -0.00155 -0.00086 -0.00070 -0.00001 -0.00074 -0.00073 -0.00071 -0.00040 -0.00022 0.00059 -0.00015 0.00021 0.00005 -0.00147 -0.00076 -0.00053 0.00018 -0.00015 0.00002 -0.00073 -0.00057 -0.00029 -0.00038 0.00016 0.00007 0.00033 -0.00015 -0.00009 -0.00057 -0.00018 -0.00033 -0.00020 -0.00035 0.00045 0.00038 0.00049 0.00042 -0.00008 0.00001 0.00007 0.00015 -0.00028 0.00020 -0.00020 0.00028 0.00070 0.00066 0.00067 0.00075 0.00070 0.00071 0.00069 0.00064 0.00065 0.00021 0.00017 0.00022 0.00021 0.00016 0.00021 0.00022 0.00017 0.00022 2.66850 2.79522 2.66381 2.79532 2.66046 2.76421 2.68483 2.64697 1.92954 2.79772 2.52589 2.53079 2.64817 2.59886 1.92558 2.04276 2.63180 1.92112 1.91706 2.66755 2.69197 2.68400 2.69607 2.66875 2.66543 2.05790 2.07030 2.91503 2.93472 2.11286 2.08958 2.08657 2.08964 2.09068 2.08894 2.08819 2.09143 2.08096 2.08574 2.09315 2.08336 2.08082 2.07886 2.09298 2.09398 2.00933 2.03263 2.05109 2.28439 1.99846 2.00034 2.11005 2.10132 2.14994 1.92917 2.20382 2.04930 2.13396 2.09960 2.15936 2.03119 2.09254 2.08935 2.13105 2.06198 2.13197 2.02847 2.12130 2.01241 2.16213 2.10857 2.08774 2.08922 2.10615 2.09385 2.08883 2.10050 1.89392 1.93733 1.93490 1.93552 1.87138 1.88994 1.93809 1.92896 1.91861 1.89749 1.89302 1.88649 1.93641 1.94876 1.91250 1.89360 1.89198 1.87884 2.10494 2.03026 2.14799 2.16156 2.17996 1.94165 1.92679 1.83765 1.92723 1.92001 1.92631 1.92414 1.92010 1.93503 1.83386 1.92268 1.91648 1.93399 1.83485 1.94140 1.94617 1.91318 1.91337 1.91333 2.01749 -1.16819 -1.01533 -3.08688 1.11963 1.00931 -2.18938 1.09841 -1.03267 -3.12293 -3.10431 0.04984 3.11523 1.04586 -1.09587 -0.04410 3.11297 3.09721 -0.02891 -0.02536 3.11892 3.11651 -0.02239 2.73404 -1.41801 0.68327 3.13440 -0.01374 -3.14066 -0.00194 -0.01099 3.13636 -0.01843 3.12593 -3.13750 0.00685 -3.11232 0.02344 0.00235 3.13811 -3.14132 0.01309 -0.01572 3.13869 3.13637 -0.00280 0.00962 -3.12955 -0.07957 3.12213 3.10439 0.02290 0.02661 -3.12712 3.12477 -0.02896 -3.08568 0.04297 -0.00081 3.12784 3.14150 -0.00253 0.01313 -3.13090 -3.12957 -1.02224 1.05874 1.02139 3.12871 -1.07349 -1.03866 1.06867 -3.13354 3.12909 1.01440 -1.06555 -1.04737 3.12113 1.04117 1.00136 -1.11332 3.08990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000022 0.006338 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.373576e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 10 20 11 21 12 22 9 18 26 15 19 18 19 18 42 43 19 44 45 13 14 11 12 13 14 23 24 16 17 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4121 1.4792 1.4096 1.4793 1.4079 1.4627 1.4207 1.4007 1.0211 1.4805 1.3367 1.3393 1.4013 1.3753 1.019 1.0811 1.3927 1.0166 1.0145 1.4116 1.4245 1.4203 1.4267 1.4122 1.4105 1.089 1.0956 1.5426 1.553 1.1181 1.1058 1.1042 1.1058 1.1063 1.1054 1.105 1.1067 1.1012 1.1037 1.1077 1.1024 1.1011 1.1001 1.1076 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 9 9 18 15 18 18 18 42 19 19 44 4 4 13 1 1 11 2 2 10 3 3 10 9 9 11 9 9 12 5 5 5 16 16 17 15 15 15 27 27 28 15 15 15 30 30 31 4 4 6 5 5 6 1 1 1 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 18 26 26 19 19 42 43 43 44 45 45 13 14 14 11 12 12 10 13 13 10 14 14 11 23 23 12 24 24 16 17 25 17 25 25 27 28 29 28 29 29 30 31 32 31 32 32 6 7 7 6 8 8 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 115.1363 116.4537 117.5194 130.8842 114.5035 114.6123 120.8976 120.4007 123.1808 110.5372 126.269 117.4202 122.2645 120.2981 123.7211 116.3825 119.8902 119.6932 122.1181 118.1422 122.1504 116.2253 121.5406 115.3066 123.8784 120.8111 119.6211 119.7039 120.6709 119.9718 119.6834 120.3447 108.5133 111.0036 110.8618 110.8959 107.2238 108.2829 111.0466 110.5252 109.9234 108.7168 108.4621 108.0881 110.9438 111.6553 109.5829 108.4955 108.4016 107.6492 120.5994 116.3266 123.0739 123.8457 124.8992 111.2542 110.3963 105.2845 110.4218 110.0059 110.3702 110.2521 110.0088 110.866 105.0737 110.1485 109.8001 110.8347 105.1266 111.2333 111.5069 109.6162 109.6304 109.6278 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 20 20 10 10 10 21 21 11 11 11 22 22 12 12 12 18 18 26 26 9 9 26 26 19 19 19 15 15 19 19 18 18 42 42 43 43 44 44 45 45 4 4 14 14 4 4 13 13 1 1 12 12 1 1 11 11 2 2 10 10 3 3 10 10 5 5 5 17 17 17 25 25 25 5 5 5 16 16 16 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 10 10 20 20 20 11 11 21 21 21 12 12 22 22 22 9 9 9 9 18 18 18 18 15 15 15 19 19 18 18 19 19 18 18 18 18 19 19 19 19 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 12 33 34 35 10 13 36 37 38 10 14 39 40 41 13 14 13 14 6 7 6 7 16 17 25 6 8 4 7 5 8 4 6 4 6 5 6 5 6 11 23 11 23 12 24 12 24 2 13 2 13 3 14 3 14 9 23 9 23 9 24 9 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 115.6753 -66.8529 -58.1281 -176.8133 64.1965 57.8482 -125.432 62.8661 -59.2148 -179.0075 -177.8982 2.8173 178.5138 59.9507 -62.7634 -2.5425 178.369 177.49 -1.5986 -1.3644 178.7499 178.6031 -1.2826 156.6911 -81.2041 39.1888 179.611 -0.7744 -179.9805 -0.1027 -0.6421 179.6971 -0.9716 179.1457 -179.7354 0.382 -178.3147 1.3419 0.1766 179.8331 -179.9677 0.7716 -0.9095 179.8299 179.6821 -0.1516 0.5565 -179.2772 -4.5487 178.904 177.8795 1.3323 1.499 -179.1927 179.0084 -1.6833 -176.792 2.4614 -0.0505 179.2029 180.0109 -0.1565 0.7641 -179.4033 -179.3512 -58.6076 60.6232 58.4784 179.2221 -61.5472 -59.5503 61.1934 -179.5759 179.2715 58.1114 -61.0642 -60.0216 178.8183 59.6427 57.3614 -63.7987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.1814999999998 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-478.0358 -320.2951 -188.9231 -131.6111 18.5988 -72.7016 -7.9401 -1990.0744 -1988.2195 -421.0214 -22.1374 -8.8294 -27.9717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1814999999998 AuxInfo=1/0/N:16,17,21,22,20,13,14,15,9,11,12,10,19,18,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:45OOONN2N2NNC3C3C3C3C3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1;s2s10;s3s10;s9s11;s9s12;s5;s15;s15;s4s6s7;s5s6s8;s1;s2;s3;s13;s14;s15;s4;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871729 0.000000 2.780496 4.871417 0.000000 5.683587 4.893002 4.904997 0.000000 9.100284 7.123544 9.019289 4.224565 0.000000 6.685042 4.816882 6.770275 2.380235 2.415973 0.000000 7.983663 6.758451 7.215126 2.358388 2.551173 2.386480 0.000000 8.073461 5.599519 8.728543 4.681781 2.420027 2.306165 4.177190 0.000000 4.264592 3.697518 3.771490 1.420744 5.257936 3.013522 3.737290 5.110328 0.000000 1.412095 2.476913 2.394723 4.271657 7.789044 5.383421 6.577311 6.959607 2.852961 0.000000 2.449163 1.409585 3.695611 3.769013 6.703705 4.293479 5.871711 5.636263 2.440830 1.420341 0.000000 2.484267 3.753949 1.407880 3.720684 7.708689 5.409694 6.075728 7.325554 2.454856 1.426671 2.442185 0.000000 3.751943 2.395966 4.238295 2.497579 5.348722 2.934505 4.475820 4.550734 1.411609 2.471895 1.412225 2.832653 0.000000 3.768912 4.226820 2.487071 2.417942 6.568765 4.412597 4.739534 6.533846 1.424522 2.467049 2.819590 1.410494 2.454810 0.000000 10.414351 8.247185 10.472411 5.704124 1.480466 3.768918 3.927712 2.896598 6.703314 9.143311 7.983899 9.144410 6.678376 8.035192 0.000000 11.487104 9.487385 11.279367 6.402781 2.453892 4.833456 4.291777 4.337022 7.563826 10.167532 9.097565 10.012924 7.740749 8.803413 1.542572 0.000000 10.939471 8.719499 11.068819 6.412060 2.500336 4.474769 4.732669 3.398709 7.355039 9.701028 8.532657 9.745797 7.279300 8.674037 1.552983 2.549542 0.000000 6.722624 5.383846 6.255643 1.400721 2.823925 1.339276 1.375262 3.562938 2.566254 5.332049 4.530104 5.004170 3.123731 3.778368 4.303724 5.041804 5.059230 0.000000 7.965689 5.841350 8.170528 3.668032 1.336668 1.401335 2.799490 1.392722 4.414404 6.710112 5.532865 6.805196 4.240570 5.808384 2.451694 3.687087 3.213451 2.378417 0.000000 1.479156 3.860664 3.015257 6.467678 9.963311 7.568183 8.770214 8.971532 5.092680 2.440567 3.503795 3.132892 4.715637 4.437997 11.281994 12.390998 11.652623 7.550598 8.850503 0.000000 2.958014 1.479275 5.321810 5.977253 8.168997 5.926808 7.849865 6.559111 4.755875 3.079318 2.456209 4.422474 3.543240 5.110804 9.241463 10.435823 9.834847 6.495651 6.890392 4.123022 0.000000 4.242267 6.177463 1.462749 5.107952 9.331942 7.271327 7.235865 9.405710 4.297399 3.734401 4.895534 2.454551 5.131194 2.873408 10.810621 11.456311 11.435776 6.508538 8.658858 4.364632 6.688843 0.000000 4.626916 2.611709 5.327146 2.750121 4.582814 2.219259 4.216347 3.507148 2.168420 3.458056 2.179294 3.921652 1.089007 3.440654 5.816968 6.974138 6.409111 2.850945 3.367864 5.594924 3.763706 6.196458 0.000000 4.660042 5.322056 2.757829 2.618123 6.830351 4.909937 4.692547 7.151882 2.185219 3.460301 3.915124 2.179697 3.444532 1.095555 8.310569 8.922905 8.965089 4.010861 6.258325 5.188782 6.181755 2.544757 4.341845 0.000000 10.478121 8.137100 10.780478 6.172948 2.149608 4.041150 4.648047 2.641230 7.024638 9.274391 8.032623 9.417027 6.808496 8.404109 1.118077 2.156622 2.179741 4.803537 2.669989 11.425342 9.006741 11.228759 5.859172 8.785013 0.000000 6.140204 5.735853 4.882803 1.021087 4.748521 3.258673 2.454940 5.558248 2.065063 4.749347 4.505601 3.909354 3.365606 2.501615 6.215092 6.719815 6.929454 2.048407 4.426139 6.837893 6.774502 4.786820 3.748206 2.249426 6.788818 0.000000 12.470937 10.361993 12.352921 7.487004 3.426387 5.812714 5.391306 4.997726 8.619611 11.173287 10.058116 11.070762 8.725783 9.881596 2.197128 1.105761 2.796843 6.114131 4.574051 13.377890 11.283409 12.553827 7.906821 10.021371 2.498949 7.821837 0.000000 11.320046 9.403050 11.060509 6.253942 2.699404 4.835195 4.204813 4.544722 7.409262 10.004100 8.970386 9.818312 7.623239 8.610483 2.189315 1.104165 3.513244 4.958283 3.828823 12.315649 10.243899 11.209245 6.901195 8.708682 2.501336 6.536452 1.795958 0.000000 11.624175 9.805218 11.185595 6.282042 2.707261 5.017815 4.009734 4.908264 7.546641 10.264059 9.288940 9.977477 7.896007 8.698930 2.182845 1.105787 2.804579 4.980443 4.039664 12.447083 10.840669 11.244468 7.229342 8.701609 3.083213 6.459129 1.794407 1.788886 0.000000 11.950245 9.638295 12.154268 7.495162 3.461141 5.507736 5.760415 4.180017 8.430442 10.735322 9.531618 10.821213 8.304222 9.762496 2.205454 2.810613 1.106335 6.129023 4.188477 12.676551 10.705565 12.534406 7.394847 10.060405 2.509528 8.008840 2.603570 3.820693 3.177354 0.000000 10.342579 8.029342 10.676279 6.256343 2.770071 4.197397 4.934134 2.882705 7.028552 9.168315 7.958131 9.334521 6.794042 8.368677 2.213754 3.521159 1.105419 4.976624 3.012248 11.001983 9.172929 11.156660 5.886050 8.765894 2.561877 6.884359 3.823587 4.373558 3.813605 1.794952 0.000000 11.099226 9.074877 10.994603 6.313718 2.761125 4.687906 4.502669 4.102405 7.357404 9.819162 8.751119 9.729591 7.460102 8.589728 2.187054 2.786149 1.105027 5.018918 3.621603 11.725394 10.276232 11.247366 6.699158 8.768747 3.096791 6.701639 3.131138 3.802089 2.585788 1.793573 1.784303 0.000000 2.133969 3.667662 3.639313 6.366547 9.617576 7.268742 8.572145 8.547369 5.047236 2.717457 3.449696 3.484873 4.573415 4.591466 10.888119 12.067674 11.124118 7.341457 8.489545 1.106738 4.217957 4.927001 5.345591 5.384597 11.051886 6.806485 13.025435 12.087634 12.112218 12.132267 10.411380 11.181844 0.000000 2.063808 4.414476 3.853355 7.496065 10.910208 8.504533 9.799378 9.786042 6.100151 3.329820 4.312828 4.110905 5.621428 5.460995 12.200152 13.336989 12.577186 8.554860 9.757277 1.101198 4.361409 5.166639 6.446062 6.207897 12.282802 7.886105 14.307563 13.243872 13.437783 13.579918 11.894283 12.696847 1.808704 0.000000 2.131988 4.674263 2.373627 6.439690 10.205372 7.845326 8.763121 9.456771 5.136372 2.761288 4.031108 2.920797 5.061969 4.218626 11.580238 12.604420 11.966191 7.639794 9.182110 1.103711 5.023238 3.541089 6.039726 4.769547 11.812243 6.647646 13.626752 12.515041 12.573981 13.021962 11.378546 11.949091 1.814781 1.808935 0.000000 3.541741 2.129929 5.550620 5.817734 7.875005 5.723475 7.577312 6.356492 4.707697 3.449981 2.767520 4.608852 3.571805 5.137864 8.931353 10.034691 9.681121 6.274562 6.645549 4.884243 1.107703 6.813951 3.714784 6.160571 8.639541 6.603612 10.877753 9.739023 10.490200 10.532203 9.111713 10.168443 5.106681 5.160923 5.666786 0.000000 2.244620 2.136663 4.817840 6.410824 9.022035 6.703795 8.459701 7.542093 5.080695 2.831953 2.751804 4.178978 4.051121 5.130488 10.164374 11.324057 10.756840 7.116694 7.770197 3.376976 1.102429 6.233848 4.507036 6.157168 9.988129 7.102175 12.209658 11.113750 11.670457 11.662622 10.104089 11.135088 3.681292 3.450458 4.288386 1.812078 0.000000 3.818269 2.061036 6.330332 6.794401 8.560910 6.434604 8.525107 6.709568 5.637409 4.056673 3.336965 5.437400 4.327011 6.100322 9.512231 10.783391 10.017898 7.166949 7.245607 4.778801 1.101100 7.722650 4.343338 7.185771 9.189386 7.651204 11.561778 10.644635 11.255032 10.821939 9.282123 10.533223 4.727764 4.877460 5.774901 1.807136 1.814184 0.000000 4.644739 6.917532 2.046864 6.207870 10.431624 8.355627 8.325431 10.465273 5.365955 4.440680 5.723040 3.331570 6.114062 3.946537 11.910073 12.551909 12.526331 7.608401 9.746898 4.561555 7.298283 1.100089 7.193725 3.638478 12.321102 5.872854 13.650351 12.294183 12.331969 13.625974 12.232578 12.329877 5.238106 5.193083 3.607264 7.465262 6.705282 8.311731 0.000000 4.736746 6.422675 2.130677 4.856027 9.034603 7.080271 6.864637 9.261496 4.208469 4.085573 5.096755 2.766933 5.158311 2.858333 10.510152 11.044211 11.262333 6.234334 8.440677 5.141748 6.864565 1.107555 6.176871 2.357917 10.915600 4.444329 12.145841 10.706044 10.843568 12.348161 11.073246 11.092493 5.744365 5.926721 4.437847 6.810478 6.490738 7.942317 1.804150 0.000000 4.787603 6.465359 2.134459 4.863773 9.037383 7.082115 6.868432 9.258883 4.228309 4.124112 5.147723 2.791310 5.201565 2.863913 10.509679 11.141314 11.027479 6.238599 8.440830 4.743559 7.185440 1.108077 6.222133 2.327498 11.020944 4.445812 12.236928 10.977485 10.841519 12.132919 10.759101 10.746561 5.086875 5.645259 3.895798 7.377968 6.823205 8.180782 1.804734 1.810803 0.000000 8.251218 7.350370 7.135779 2.585734 3.473006 3.316132 1.018991 5.195549 4.001870 6.840937 6.325816 6.136586 4.985050 4.739444 4.757504 4.887470 5.531280 2.112721 3.818234 8.983816 8.421602 6.951345 4.914860 4.457546 5.535414 2.254319 5.974910 4.740790 4.439745 6.529686 5.810033 5.166412 8.849008 10.033679 8.852683 8.145311 8.935292 9.175380 8.012595 6.518372 6.527474 0.000000 8.743792 7.226906 8.187334 3.284401 1.624316 2.487847 1.081129 3.681191 4.578063 7.356786 6.503571 6.989710 5.091456 5.700738 2.891438 3.230182 3.760526 2.025684 2.306026 9.558746 8.310596 8.279832 4.619473 5.736074 3.683531 3.517023 4.324324 3.243863 2.998379 4.747183 4.095107 3.585668 9.300874 10.567971 9.631284 8.013416 9.020331 8.884712 9.373809 7.916636 7.919877 1.873664 0.000000 7.285043 4.692374 8.192888 4.621411 3.299683 2.403153 4.632831 1.016623 4.760789 6.260677 4.885528 6.786251 3.959160 6.159830 3.910277 5.332886 4.344131 3.742385 2.068152 8.191468 5.626481 8.998654 2.874735 6.902026 3.613275 5.584453 6.005338 5.474956 5.884177 5.115518 3.699066 5.006301 7.763482 8.953925 8.752822 5.482891 6.629864 5.722705 10.025290 8.918494 8.919303 5.626825 4.340061 0.000000 9.016640 6.453732 9.740360 5.642389 2.709544 3.262963 4.881445 1.014475 6.121881 7.938588 6.593660 8.336392 5.550565 7.545610 2.627053 4.087486 2.984920 4.452018 2.115965 9.908716 7.348511 10.418145 4.493920 8.146638 2.108040 6.481697 4.546091 4.399108 4.792711 3.550367 2.476100 3.887501 9.454536 10.696704 10.425435 7.131758 8.368499 7.397397 11.479116 10.263854 10.260815 5.893873 4.212557 1.761619 0.000000 0.5549428 0.1093191 0.0944012 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= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 12792 LenP2D= 39149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.32D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 252 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1044.88365916455 -1044.93965932467 -0.056000160114 -1045.21561770571 -0.275958381047 -1045.22274876619 -0.007131060479 -1045.31578670952 -0.093037943324 -1045.31885541777 -0.003068708254 -1045.31934131967 -0.000485901903 -1045.31954648992 -0.000205170245 -1045.31956156950 -0.000015079576 -1045.31962188540 -0.000060315901 -1045.31962447928 -0.000002593884 -1045.31962311443 0.000001364855 -1045.31962536838 -0.000002253957 -1045.31962540993 -0.000000041543 -1045.31962541241 -0.000000002489 -1045.31962541256 -0.000000000141 -1045.31962541253 0.000000000025 -1045.31962541 17 1.041050060429e+03 -6.080152361711e+03 2.174545984216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. -7.82752783e-01 7.03303779e-01 6.90402530e-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 45 8 8 8 7 7 7 7 7 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 -0.006068246 0.000329676 -0.007617174 0.004342389 -0.012568240 0.001090794 -0.014698093 0.002686108 -0.005569783 0.011702505 -0.004401518 -0.009301887 0.003469590 0.005716317 0.007461350 0.005097986 -0.003147311 -0.002553589 0.001489888 -0.015191821 -0.004520345 -0.000563103 0.000905989 0.014229950 0.009476437 0.014117751 0.006274488 0.014715956 0.003588052 -0.001798044 0.011497580 0.017203766 -0.000061313 0.007183965 -0.011226497 0.005143647 0.001490329 0.000053197 0.000651750 0.003047698 -0.003290058 0.000490616 -0.002516420 0.004829098 -0.004580550 0.001245661 0.000759713 -0.002094016 0.002082470 -0.000534089 0.001833299 -0.001104674 0.013269298 0.003355922 -0.016845239 0.004458044 -0.008555209 -0.009700456 -0.003529317 -0.010369114 0.008101556 -0.009809514 -0.003917607 -0.011066435 -0.008610140 -0.002805674 -0.001306931 0.001012458 0.000092529 0.000436909 0.008923448 -0.000110255 -0.001883854 -0.001311125 0.004529709 0.001923224 -0.002826108 0.003387705 0.008226841 -0.002640265 -0.001185238 -0.000882995 0.004731092 -0.002976179 -0.003494937 -0.002405664 0.005122084 0.006946034 -0.002052667 -0.001410106 -0.003802553 -0.006037475 -0.004525510 -0.002846168 0.001635639 0.004783636 0.000797331 -0.002334320 0.010805195 -0.008549025 -0.002061473 0.005004332 -0.003734440 0.002237228 0.002702060 -0.002632327 -0.004277072 -0.000499013 -0.006846603 -0.004597997 0.003472813 -0.004027785 -0.007586409 0.000591437 -0.001025001 0.008489252 -0.000731359 0.003762400 0.006001499 -0.004757211 0.001714937 0.007620117 0.005413227 -0.009715489 0.006139284 0.006306368 -0.000178000 -0.007010781 -0.009645335 -0.007045406 0.006212526 0.000109332 0.011782496 -0.003469690 -0.003267728 0.017203766 0.006375735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1045.35034004567 -1045.35038492052 -0.000044874854 -1045.35038459565 0.000000324867 -1045.35038514581 -0.000000550151 -1045.35038515932 -0.000000013511 -1045.35038516446 -0.000000005145 -1045.35038516503 -0.000000000571 -1045.35038516505 -0.000000000023 -1045.35038516508 -0.000000000022 -1045.35038517 9 1.040410954378e+03 -6.041005416762e+03 2.155396339008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793328 -18.767465 -18.762842 -14.033869 -13.997032 -13.988903 -13.960282 -13.955890 -10.004886 -9.982108 -9.962251 -9.953895 -9.948994 -9.948506 -9.942786 -9.927188 -9.923512 -9.921077 -9.901622 -9.878508 -9.876574 -9.873260 -0.970909 -0.945171 -0.927392 -0.910278 -0.868535 -0.818874 -0.779462 -0.769220 -0.757307 -0.685325 -0.681043 -0.673188 -0.639701 -0.619115 -0.609231 -0.607099 -0.587606 -0.551770 -0.536477 -0.519075 -0.506666 -0.493480 -0.478822 -0.475191 -0.454761 -0.444953 -0.437683 -0.432535 -0.418121 -0.416151 -0.408772 -0.401573 -0.394602 -0.387825 -0.385037 -0.379457 -0.377422 -0.373744 -0.368889 -0.359657 -0.355594 -0.334351 -0.329471 -0.328657 -0.319639 -0.317139 -0.294620 -0.294306 -0.290756 -0.288166 -0.278014 -0.274706 -0.233079 -0.221139 -0.209563 -0.206047 -0.197742 -0.193379 -0.184305 -0.179097 -0.163360 -0.032112 -0.017686 0.004252 0.024129 0.041823 0.059267 0.061039 0.073195 0.075782 0.085335 0.090947 0.098078 0.108348 0.113943 0.120491 0.124272 0.133992 0.136349 0.141460 0.147252 0.151428 0.156583 0.164367 0.164780 0.167848 0.176614 0.177888 0.180201 0.182444 0.188097 0.192061 0.196868 0.201731 0.205364 0.207178 0.214532 0.222866 0.224343 0.225618 0.229302 0.235508 0.242535 0.248201 0.258758 0.266617 0.269428 0.274812 0.277068 0.281763 0.284442 0.291306 0.298256 0.307738 0.310044 0.311576 0.315962 0.321966 0.327801 0.329863 0.339898 0.342792 0.348697 0.350106 0.359142 0.365073 0.376138 0.377165 0.392020 0.400446 0.404326 0.409275 0.412496 0.426748 0.428679 0.433921 0.440549 0.442235 0.447545 0.453011 0.463110 0.464931 0.478835 0.481449 0.508003 0.518332 0.527337 0.537974 0.540496 0.554553 0.568520 0.579050 0.609711 0.614167 0.623275 0.628326 0.653624 0.663854 0.694211 0.710239 0.715345 0.717971 0.736583 0.766567 0.774102 0.787772 0.790892 0.803792 0.810710 0.841179 0.842027 0.850941 0.868236 0.880147 0.882945 0.899594 0.917977 0.922537 0.924102 0.943702 0.957545 0.962333 0.971857 0.983374 0.998492 1.005460 1.029788 1.035699 1.048225 1.060972 1.064941 1.075844 1.083565 1.098607 1.102089 1.105534 1.126517 1.135092 1.141302 1.147242 1.155530 1.160687 1.176276 1.194683 1.200454 1.206250 1.217633 1.229324 1.231902 1.260017 1.281853 1.293926 1.347931 1.386588 1.414193 1.456805 1.477025 1.525660 1.551891 1.738464 1.773173 1.817330 22.282565 22.432433 22.461643 22.512382 22.528910 22.537482 22.542743 22.579758 22.601161 22.644385 22.651790 22.690504 22.719093 22.808060 31.478321 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13232 0.85943 0.93906 0.91574 1.04063 1.28569 1.10313 0.23715 0.43304 0.35013 1.13233 0.85942 0.94197 0.90872 1.28813 1.00978 1.12931 0.43385 0.24234 0.34962 1.13232 0.85937 0.94350 0.90644 1.10927 1.00786 1.31350 0.33563 0.18752 0.47852 1.15906 0.83123 0.81653 0.74694 0.95860 0.97762 1.19996 0.13440 0.17266 0.48696 1.15958 0.83062 0.84931 0.78016 0.89504 1.07727 1.00135 -0.00700 0.31247 0.38662 1.15952 0.83059 0.86255 0.71627 1.00539 1.00058 0.99279 0.16646 0.12669 0.36473 1.15916 0.83118 0.82383 0.76386 1.02911 0.94902 1.15123 0.28257 0.16655 0.53198 1.15907 0.83134 0.81966 0.73177 0.99305 0.95368 1.20559 0.19845 0.19639 0.55833 1.17437 0.81403 0.76320 0.31896 0.83533 0.92521 0.81283 -0.10503 -0.27152 0.18102 1.17431 0.81397 0.75357 0.35861 0.80098 0.88331 0.88496 -0.00098 0.08586 0.22525 1.17444 0.81388 0.76593 0.36092 0.95147 0.76178 0.82031 -0.14196 -0.03397 0.22144 1.17443 0.81390 0.77091 0.31689 0.80905 0.89619 0.83397 -0.02929 -0.10224 0.20304 1.17427 0.81398 0.74518 0.57633 0.94990 0.89880 0.80620 0.11579 0.18761 0.23985 1.17421 0.81410 0.73260 0.58053 0.89354 0.91445 0.86142 0.21798 0.18028 0.31927 1.17440 0.81420 0.73440 0.55380 0.80150 0.88751 0.88661 0.02930 0.11468 0.08803 1.17427 0.81428 0.72730 0.68611 0.89650 0.88453 0.91927 0.18671 0.17246 0.23193 1.17428 0.81432 0.72741 0.67628 0.91111 0.91699 0.87074 0.20936 0.23492 0.14304 1.17443 0.81440 0.78169 0.18293 0.83770 0.89119 0.79823 0.02147 0.07560 0.16697 1.17446 0.81438 0.78486 0.19891 0.88923 0.84320 0.79098 0.03764 0.02611 0.18536 1.17438 0.81431 0.74770 0.68873 0.86649 0.98017 0.77682 0.15607 0.19975 0.11403 1.17438 0.81431 0.74762 0.69238 0.92552 0.91968 0.78090 0.17698 0.18283 0.11283 1.17435 0.81430 0.74803 0.68686 0.97869 0.69516 0.96083 0.23215 0.05988 0.18447 0.50010 0.16554 0.51563 0.25628 0.51752 0.31308 0.50170 0.20828 0.51095 0.28973 0.51051 0.26300 0.50959 0.28127 0.51017 0.28562 0.51165 0.26824 0.50893 0.26937 0.51242 0.26824 0.51479 0.26095 0.51020 0.24153 0.51302 0.27524 0.50741 0.22723 0.51477 0.26312 0.51299 0.24232 0.51164 0.26573 0.51203 0.27113 0.49666 0.22748 0.43006 0.14200 0.48792 0.18244 0.49590 0.18696 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 45 O O O N N N N N 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 -0.296312 -0.295471 -0.273910 -0.483969 -0.285417 -0.225566 -0.688504 -0.647338 0.551598 0.020150 0.305752 0.313168 -0.507922 -0.688367 -0.084417 -0.693371 -0.678454 0.255389 0.254879 -0.518451 -0.527414 -0.534714 0.334363 0.228090 0.169400 0.290019 0.199320 0.226489 0.209131 0.204218 0.220111 0.221702 0.219337 0.224257 0.248270 0.211747 0.265363 0.222103 0.244688 0.222638 0.216833 0.275860 0.427938 0.329637 0.317145 0.00000 1.30751304e-02 1.22893739e+00 2.22958465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0332 3.1236 0.5667 3.1748 -117.6828 -105.3404 -134.4955 -12.1097 -5.8321 6.4161 1.4901 13.8325 -15.3226 -12.1097 -5.8321 6.4161 -51.2713 65.4273 -20.3020 -33.5787 -11.4320 29.8774 -34.8565 -0.4081 -11.7678 -1.8070 -11367.6726 -1904.8475 -464.9707 -349.0092 -380.9705 -182.0134 -56.3023 -159.0063 -135.5474 -2039.3572 -2120.2657 -432.6288 -15.5589 -32.3065 5.8405 0 -1045.3503852 5.119E-9 2.941E-5 1.1078565,10.284112,-11.3919685,-9.0032543,-4.3360538,4.7702435 C01 [X(C14H23N5O3)] 0.0130751 1.2289374 0.2229585 @ -0.000034205 0.000043426 -0.000017787 -0.000018622 -0.000006911 -0.000060634 0.000006907 -0.000020991 0.000018325 0.000003598 0.000008668 0.000079468 -0.000053346 0.000007322 -0.000015649 -0.000006563 0.000038466 0.000011713 0.000132596 -0.000049816 0.000028310 0.000000820 0.000015900 -0.000015744 0.000010260 -0.000006911 -0.000036676 0.000059943 -0.000073466 -0.000017020 -0.000033754 0.000027808 0.000049502 -0.000012058 0.000026768 -0.000006890 0.000035899 -0.000000298 0.000018162 -0.000014310 0.000018652 -0.000014311 0.000028120 -0.000012389 -0.000013820 -0.000004407 -0.000000619 0.000007347 0.000011829 0.000003533 0.000007370 0.000020684 -0.000030099 -0.000112841 0.000029176 0.000003784 0.000055258 0.000014710 -0.000021678 0.000000038 0.000070600 0.000043947 0.000018143 -0.000014612 -0.000004683 -0.000016816 -0.000012193 0.000007173 -0.000009178 0.000009522 -0.000000752 0.000011191 -0.000010831 0.000003519 0.000003541 0.000001643 -0.000020469 -0.000009539 0.000000342 -0.000006476 -0.000002208 -0.000007963 -0.000003238 -0.000001153 0.000004858 0.000003828 -0.000000029 0.000002614 -0.000006678 0.000008557 0.000001775 -0.000000640 0.000008809 -0.000003197 -0.000000180 -0.000008286 -0.000001737 0.000004979 0.000005991 -0.000012485 0.000009415 0.000010909 -0.000006327 0.000005472 0.000006003 -0.000014588 -0.000014761 0.000020601 -0.000011293 -0.000025332 -0.000005024 -0.000026079 -0.000017176 0.000002910 0.000003192 0.000010803 0.000002063 0.000003999 0.000004017 0.000001643 -0.000000369 0.000009172 0.000002969 0.000004880 -0.000022492 -0.000012075 -0.000149569 0.000031468 0.000000041 0.000005840 0.000013318 0.000005072 -0.000015298 0.000004621 -0.000008255 286.1814999999998 AuxInfo=1/0/N:16,17,21,22,20,13,14,15,9,11,12,10,19,18,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:45OOONN2N2NNC3C3C3C3C3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1;s2s10;s3s10;s9s11;s9s12;s5;s15;s15;s4s6s7;s5s6s8;s1;s2;s3;s13;s14;s15;s4;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000289467 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H23N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1814999999998 0 1 AuxInfo=1/0/N:16,17,21,22,20,13,14,15,9,11,12,10,19,18,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:45OOONN2N2NNC3C3C3C3C3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1;s2s10;s3s10;s9s11;s9s12;s5;s15;s15;s4s6s7;s5s6s8;s1;s2;s3;s13;s14;s15;s4;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23862.inp" -scrdir="/scratch/" chk=000289467-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 000289467 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 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000050 0.072075 0.025854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.180825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.8477169441 266 620 266 83 83 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 45 45 45 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 0 286.1814999999998 AuxInfo=1/0/N:16,17,21,22,20,13,14,15,9,11,12,10,19,18,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:45OOONN2N2NNC3C3C3C3C3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1;s2s10;s3s10;s9s11;s9s12;s5;s15;s15;s4s6s7;s5s6s8;s1;s2;s3;s13;s14;s15;s4;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871729 0.000000 2.780495 4.871417 0.000000 5.683587 4.893003 4.904997 0.000000 9.100284 7.123545 9.019289 4.224565 0.000000 6.685042 4.816883 6.770275 2.380235 2.415973 0.000000 7.983662 6.758452 7.215126 2.358388 2.551173 2.386480 0.000000 8.073461 5.599519 8.728543 4.681781 2.420028 2.306165 4.177190 0.000000 4.264592 3.697519 3.771490 1.420745 5.257936 3.013522 3.737290 5.110328 0.000000 1.412094 2.476914 2.394722 4.271658 7.789044 5.383421 6.577312 6.959607 2.852962 0.000000 2.449163 1.409586 3.695610 3.769014 6.703706 4.293480 5.871712 5.636264 2.440830 1.420341 0.000000 2.484267 3.753949 1.407880 3.720684 7.708689 5.409694 6.075728 7.325553 2.454856 1.426670 2.442185 0.000000 3.751942 2.395966 4.238294 2.497580 5.348723 2.934506 4.475820 4.550735 1.411609 2.471895 1.412225 2.832652 0.000000 3.768912 4.226820 2.487070 2.417943 6.568765 4.412597 4.739534 6.533846 1.424522 2.467049 2.819591 1.410494 2.454810 0.000000 10.414351 8.247185 10.472410 5.704124 1.480466 3.768918 3.927713 2.896598 6.703314 9.143311 7.983900 9.144410 6.678376 8.035192 0.000000 11.487103 9.487385 11.279367 6.402781 2.453892 4.833457 4.291778 4.337023 7.563827 10.167532 9.097566 10.012924 7.740750 8.803414 1.542572 0.000000 10.939470 8.719499 11.068819 6.412060 2.500335 4.474770 4.732669 3.398709 7.355039 9.701028 8.532657 9.745797 7.279300 8.674037 1.552983 2.549541 0.000000 6.722624 5.383846 6.255643 1.400721 2.823925 1.339276 1.375262 3.562938 2.566254 5.332049 4.530104 5.004170 3.123732 3.778368 4.303724 5.041804 5.059230 0.000000 7.965688 5.841349 8.170527 3.668032 1.336669 1.401335 2.799490 1.392722 4.414404 6.710111 5.532865 6.805195 4.240570 5.808383 2.451694 3.687088 3.213451 2.378416 0.000000 1.479156 3.860665 3.015256 6.467679 9.963312 7.568184 8.770214 8.971533 5.092680 2.440567 3.503795 3.132892 4.715637 4.437997 11.281994 12.390998 11.652623 7.550599 8.850503 0.000000 2.958014 1.479276 5.321810 5.977254 8.168998 5.926808 7.849866 6.559112 4.755876 3.079319 2.456210 4.422475 3.543240 5.110805 9.241464 10.435823 9.834848 6.495651 6.890392 4.123023 0.000000 4.242267 6.177463 1.462749 5.107952 9.331942 7.271327 7.235864 9.405710 4.297399 3.734401 4.895533 2.454552 5.131193 2.873408 10.810621 11.456311 11.435776 6.508539 8.658858 4.364632 6.688843 0.000000 4.626916 2.611710 5.327145 2.750121 4.582815 2.219259 4.216347 3.507148 2.168419 3.458056 2.179294 3.921651 1.089007 3.440653 5.816968 6.974138 6.409111 2.850944 3.367864 5.594924 3.763707 6.196457 0.000000 4.660042 5.322056 2.757829 2.618124 6.830351 4.909937 4.692547 7.151882 2.185219 3.460301 3.915124 2.179697 3.444532 1.095555 8.310569 8.922906 8.965089 4.010861 6.258325 5.188781 6.181756 2.544756 4.341845 0.000000 10.478121 8.137100 10.780478 6.172948 2.149607 4.041149 4.648047 2.641230 7.024638 9.274391 8.032623 9.417026 6.808496 8.404109 1.118077 2.156622 2.179741 4.803536 2.669989 11.425342 9.006741 11.228758 5.859172 8.785013 0.000000 6.140204 5.735853 4.882802 1.021086 4.748521 3.258673 2.454940 5.558248 2.065063 4.749347 4.505601 3.909353 3.365606 2.501614 6.215092 6.719815 6.929454 2.048407 4.426138 6.837892 6.774503 4.786820 3.748205 2.249426 6.788818 0.000000 12.470936 10.361992 12.352920 7.487004 3.426386 5.812714 5.391306 4.997726 8.619610 11.173287 10.058116 11.070761 8.725783 9.881596 2.197128 1.105760 2.796843 6.114130 4.574051 13.377890 11.283410 12.553826 7.906821 10.021371 2.498949 7.821837 0.000000 11.320045 9.403050 11.060509 6.253941 2.699404 4.835195 4.204813 4.544722 7.409262 10.004100 8.970387 9.818312 7.623240 8.610483 2.189315 1.104166 3.513244 4.958282 3.828823 12.315649 10.243899 11.209245 6.901195 8.708682 2.501336 6.536452 1.795958 0.000000 11.624175 9.805218 11.185594 6.282041 2.707260 5.017815 4.009734 4.908265 7.546641 10.264059 9.288940 9.977477 7.896007 8.698929 2.182845 1.105787 2.804579 4.980443 4.039664 12.447083 10.840670 11.244468 7.229342 8.701609 3.083213 6.459129 1.794408 1.788886 0.000000 11.950244 9.638294 12.154267 7.495161 3.461141 5.507735 5.760415 4.180017 8.430441 10.735322 9.531618 10.821212 8.304222 9.762496 2.205453 2.810612 1.106335 6.129022 4.188477 12.676551 10.705565 12.534406 7.394847 10.060405 2.509528 8.008839 2.603570 3.820693 3.177354 0.000000 10.342579 8.029342 10.676279 6.256343 2.770070 4.197398 4.934134 2.882705 7.028552 9.168316 7.958132 9.334521 6.794043 8.368677 2.213753 3.521158 1.105419 4.976624 3.012248 11.001983 9.172930 11.156660 5.886050 8.765895 2.561876 6.884359 3.823587 4.373558 3.813605 1.794951 0.000000 11.099225 9.074877 10.994602 6.313717 2.761124 4.687906 4.502668 4.102405 7.357403 9.819162 8.751119 9.729590 7.460102 8.589727 2.187053 2.786149 1.105027 5.018917 3.621603 11.725393 10.276232 11.247366 6.699158 8.768747 3.096791 6.701638 3.131138 3.802088 2.585788 1.793574 1.784303 0.000000 2.133968 3.667662 3.639312 6.366547 9.617575 7.268741 8.572145 8.547368 5.047235 2.717456 3.449695 3.484872 4.573414 4.591465 10.888119 12.067674 11.124118 7.341457 8.489544 1.106738 4.217957 4.927000 5.345591 5.384596 11.051886 6.806484 13.025434 12.087633 12.112217 12.132266 10.411380 11.181843 0.000000 2.063808 4.414477 3.853355 7.496066 10.910208 8.504534 9.799378 9.786042 6.100151 3.329820 4.312827 4.110905 5.621428 5.460996 12.200152 13.336990 12.577186 8.554861 9.757277 1.101199 4.361410 5.166639 6.446062 6.207897 12.282802 7.886105 14.307563 13.243872 13.437783 13.579918 11.894284 12.696847 1.808704 0.000000 2.131988 4.674264 2.373626 6.439690 10.205372 7.845326 8.763121 9.456771 5.136371 2.761287 4.031108 2.920797 5.061968 4.218626 11.580238 12.604421 11.966191 7.639794 9.182110 1.103711 5.023238 3.541088 6.039726 4.769546 11.812243 6.647646 13.626751 12.515041 12.573981 13.021962 11.378546 11.949090 1.814781 1.808935 0.000000 3.541741 2.129929 5.550620 5.817735 7.875005 5.723474 7.577312 6.356492 4.707697 3.449981 2.767520 4.608852 3.571805 5.137865 8.931353 10.034691 9.681121 6.274562 6.645548 4.884243 1.107703 6.813950 3.714784 6.160571 8.639541 6.603612 10.877752 9.739023 10.490200 10.532202 9.111713 10.168443 5.106680 5.160923 5.666786 0.000000 2.244620 2.136663 4.817840 6.410824 9.022035 6.703795 8.459701 7.542093 5.080696 2.831953 2.751804 4.178978 4.051120 5.130489 10.164374 11.324057 10.756839 7.116693 7.770196 3.376976 1.102428 6.233848 4.507036 6.157168 9.988129 7.102174 12.209657 11.113750 11.670456 11.662621 10.104088 11.135087 3.681292 3.450459 4.288387 1.812078 0.000000 3.818269 2.061036 6.330332 6.794402 8.560911 6.434604 8.525107 6.709568 5.637409 4.056674 3.336965 5.437401 4.327011 6.100323 9.512231 10.783391 10.017898 7.166949 7.245606 4.778801 1.101100 7.722650 4.343338 7.185771 9.189386 7.651204 11.561778 10.644635 11.255032 10.821939 9.282123 10.533222 4.727764 4.877461 5.774902 1.807137 1.814184 0.000000 4.644739 6.917532 2.046865 6.207871 10.431625 8.355628 8.325432 10.465273 5.365955 4.440680 5.723040 3.331571 6.114062 3.946538 11.910074 12.551910 12.526331 7.608402 9.746898 4.561555 7.298283 1.100089 7.193725 3.638478 12.321102 5.872855 13.650351 12.294183 12.331969 13.625974 12.232579 12.329877 5.238106 5.193083 3.607263 7.465262 6.705283 8.311732 0.000000 4.736746 6.422675 2.130678 4.856027 9.034603 7.080270 6.864636 9.261495 4.208469 4.085573 5.096755 2.766933 5.158310 2.858333 10.510152 11.044211 11.262333 6.234334 8.440676 5.141748 6.864566 1.107555 6.176870 2.357917 10.915599 4.444328 12.145840 10.706043 10.843567 12.348161 11.073246 11.092492 5.744365 5.926722 4.437847 6.810478 6.490739 7.942317 1.804151 0.000000 4.787603 6.465360 2.134459 4.863773 9.037383 7.082115 6.868432 9.258883 4.228309 4.124112 5.147723 2.791310 5.201565 2.863913 10.509679 11.141315 11.027479 6.238600 8.440830 4.743559 7.185440 1.108077 6.222132 2.327498 11.020943 4.445812 12.236928 10.977485 10.841519 12.132919 10.759102 10.746560 5.086874 5.645259 3.895797 7.377968 6.823205 8.180783 1.804735 1.810803 0.000000 8.251218 7.350371 7.135779 2.585734 3.473006 3.316132 1.018991 5.195549 4.001870 6.840937 6.325817 6.136586 4.985051 4.739444 4.757505 4.887471 5.531280 2.112721 3.818234 8.983816 8.421603 6.951345 4.914860 4.457547 5.535413 2.254320 5.974910 4.740790 4.439744 6.529685 5.810033 5.166411 8.849008 10.033680 8.852683 8.145311 8.935293 9.175380 8.012596 6.518372 6.527474 0.000000 8.743792 7.226906 8.187334 3.284401 1.624316 2.487847 1.081129 3.681191 4.578063 7.356786 6.503572 6.989710 5.091457 5.700739 2.891438 3.230182 3.760526 2.025684 2.306026 9.558746 8.310598 8.279832 4.619473 5.736074 3.683531 3.517023 4.324324 3.243862 2.998378 4.747183 4.095106 3.585667 9.300874 10.567971 9.631284 8.013416 9.020331 8.884712 9.373809 7.916636 7.919877 1.873664 0.000000 7.285042 4.692374 8.192888 4.621411 3.299684 2.403154 4.632831 1.016623 4.760789 6.260678 4.885529 6.786251 3.959161 6.159831 3.910277 5.332886 4.344131 3.742385 2.068152 8.191469 5.626482 8.998655 2.874735 6.902027 3.613275 5.584453 6.005338 5.474956 5.884177 5.115517 3.699066 5.006301 7.763482 8.953926 8.752822 5.482891 6.629864 5.722705 10.025291 8.918494 8.919303 5.626826 4.340061 0.000000 9.016640 6.453732 9.740359 5.642389 2.709544 3.262963 4.881445 1.014476 6.121881 7.938589 6.593661 8.336392 5.550566 7.545611 2.627052 4.087486 2.984920 4.452018 2.115965 9.908717 7.348512 10.418145 4.493920 8.146639 2.108039 6.481696 4.546090 4.399108 4.792711 3.550366 2.476100 3.887500 9.454536 10.696705 10.425435 7.131758 8.368499 7.397398 11.479116 10.263854 10.260815 5.893873 4.212557 1.761620 0.000000 C14H23N5O3 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 0 286.1814999999998 AuxInfo=1/0/N:16,17,21,22,20,13,14,15,9,11,12,10,19,18,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:45OOONN2N2NNC3C3C3C3C3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1;s2s10;s3s10;s9s11;s9s12;s5;s15;s15;s4s6s7;s5s6s8;s1;s2;s3;s13;s14;s15;s4;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5549427 0.1093191 0.0944012 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= 15931 NPrTT= 80731 LenC2= 12792 LenP2D= 39149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.32D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 252 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1044.93740702198 -1045.00039954192 -0.062992519942 -1045.27168657218 -0.271287030256 -1045.29211388910 -0.020427316919 -1045.34589148902 -0.053777599925 -1045.34988879671 -0.003997307687 -1045.35035551109 -0.000466714384 -1045.35043831063 -0.000082799540 -1045.35045005134 -0.000011740709 -1045.35033994021 0.000110111131 -1045.35034219853 -0.000002258322 -1045.35034123158 0.000000966956 -1045.35034249889 -0.000001267312 -1045.35034252559 -0.000000026706 -1045.35034252670 -0.000000001101 -1045.35034252677 -0.000000000078 -1045.35034252683 -0.000000000057 -1045.35034253 17 1.040411166702e+03 -6.041005718618e+03 2.155396492446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 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= 670000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 5.70D+02 1.70D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.80D+02 2.49D+00. 135 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 5.20D-01 4.57D-02. 135 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.78D-04 1.10D-03. 82 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.43D-08 1.85D-05. 8 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.12D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.23D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 632 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.012 -1.928 229.437 4.547 1.363 120.061 503.965 9.839 441.777 5.881 3.806 184.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5192.900S 2018-04-13T14:04:51.000+02:00 -18.79333 -18.76747 -18.76285 -14.03386 -13.99703 -13.98890 -13.96028 -13.95589 -10.00488 -9.98211 -9.96223 -9.95390 -9.94899 -9.94852 -9.94276 -9.92718 -9.92350 -9.92108 -9.90163 -9.87850 -9.87657 -9.87326 -0.97091 -0.94517 -0.92739 -0.91028 -0.86853 -0.81887 -0.77946 -0.76922 -0.75731 -0.68532 -0.68104 -0.67319 -0.63970 -0.61912 -0.60923 -0.60709 -0.58760 -0.55177 -0.53648 -0.51907 -0.50666 -0.49348 -0.47882 -0.47519 -0.45476 -0.44495 -0.43768 -0.43253 -0.41812 -0.41615 -0.40877 -0.40157 -0.39460 -0.38783 -0.38504 -0.37945 -0.37742 -0.37374 -0.36889 -0.35965 -0.35559 -0.33435 -0.32947 -0.32866 -0.31964 -0.31714 -0.29462 -0.29431 -0.29075 -0.28816 -0.27801 -0.27471 -0.23308 -0.22114 -0.20956 -0.20605 -0.19774 -0.19338 -0.18431 -0.17910 -0.16336 -0.03211 -0.01768 0.00425 0.02413 0.04183 0.05926 0.06104 0.07319 0.07578 0.08533 0.09095 0.09808 0.10835 0.11394 0.12050 0.12428 0.13401 0.13635 0.14146 0.14726 0.15143 0.15659 0.16436 0.16478 0.16785 0.17661 0.17789 0.18020 0.18244 0.18810 0.19206 0.19687 0.20173 0.20536 0.20720 0.21452 0.22286 0.22435 0.22563 0.22928 0.23552 0.24255 0.24819 0.25877 0.26661 0.26949 0.27482 0.27710 0.28176 0.28444 0.29137 0.29826 0.30773 0.31003 0.31162 0.31602 0.32196 0.32779 0.32988 0.33992 0.34278 0.34869 0.35011 0.35917 0.36508 0.37614 0.37716 0.39206 0.40045 0.40432 0.40929 0.41249 0.42678 0.42868 0.43395 0.44059 0.44227 0.44754 0.45301 0.46312 0.46496 0.47880 0.48145 0.50800 0.51834 0.52732 0.53797 0.54054 0.55456 0.56850 0.57903 0.60966 0.61419 0.62325 0.62833 0.65363 0.66383 0.69420 0.71021 0.71538 0.71797 0.73659 0.76658 0.77411 0.78779 0.79091 0.80379 0.81071 0.84117 0.84202 0.85095 0.86822 0.88013 0.88294 0.89963 0.91799 0.92254 0.92412 0.94372 0.95757 0.96234 0.97188 0.98340 0.99850 1.00547 1.02979 1.03569 1.04824 1.06098 1.06495 1.07585 1.08358 1.09861 1.10210 1.10554 1.12653 1.13512 1.14134 1.14727 1.15549 1.16069 1.17629 1.19470 1.20047 1.20627 1.21766 1.22933 1.23194 1.26002 1.28186 1.29394 1.34789 1.38657 1.41422 1.45678 1.47699 1.52565 1.55189 1.73847 1.77316 1.81732 22.28257 22.43243 22.46164 22.51238 22.52892 22.53749 22.54274 22.57976 22.60117 22.64439 22.65179 22.69052 22.71909 22.80806 31.47832 31.48684 31.53032 31.58446 31.58664 41.55244 41.57387 41.58722 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 45 O O O N N N N N 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 -0.296385 -0.295433 -0.273960 -0.484013 -0.285488 -0.225645 -0.688504 -0.647461 0.551804 0.020558 0.305425 0.313343 -0.508384 -0.688425 -0.084059 -0.693439 -0.678491 0.255502 0.255028 -0.518540 -0.527489 -0.534732 0.334456 0.228153 0.169270 0.290014 0.199339 0.226490 0.209151 0.204190 0.220090 0.221678 0.219329 0.224287 0.248291 0.211780 0.265384 0.222110 0.244704 0.222631 0.216848 0.275859 0.427962 0.329639 0.317133 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N N N N C C C C C C C C C C C C C C -0.296385 -0.295433 -0.273960 -0.193999 -0.285488 -0.225645 0.015316 -0.000689 0.551804 0.020558 0.305425 0.313343 -0.173927 -0.460272 0.085211 -0.058459 -0.032532 0.255502 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125.7206 140.2843 153.4629 165.4656 176.5870 191.0007 195.8952 209.9724 223.5539 231.1121 252.8788 270.2276 277.0448 289.5738 308.8464 325.3825 338.8131 341.5816 360.6812 379.3168 397.1616 422.1654 443.8813 483.4679 486.3438 506.7760 517.3654 534.8818 558.4422 592.4697 614.6185 636.4385 661.6652 672.6601 711.8990 728.9523 748.1777 761.6437 818.5887 820.7344 859.6292 872.1575 911.4708 915.6696 917.5262 940.1836 945.0017 953.5018 1012.0509 1022.7992 1065.2109 1069.6512 1080.3953 1109.5542 1110.7724 1111.9896 1127.0401 1133.6239 1143.4880 1150.5670 1154.1706 1159.7309 1169.9453 1180.1485 1183.5385 1221.3456 1292.9753 1305.6632 1334.3450 1343.2112 1368.5145 1378.4892 1384.8950 1397.9530 1408.5385 1422.4878 1433.0504 1438.9362 1449.0319 1455.9670 1456.8586 1457.3337 1465.0910 1466.7944 1469.8544 1471.0125 1480.4227 1485.4598 1486.3591 1487.9882 1528.2400 1557.4272 1592.3077 1607.5996 1615.0001 1655.5279 2632.7509 2870.2652 2955.3724 2969.7054 2973.5035 2974.1849 2979.3193 3042.6310 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