Gaussian 09 GINC-KIMIK2077 CBGUSER 000225185 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2028999999998 0 1 AuxInfo=1/0/N:15,16,17,24,22,23,20,21,13,19,11,9,10,18,12,14,8,7,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,22.1,23.1,24.1/rA:41O1O1O1NNNN2NC3C3C3C3CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4s7;s1s6s9;s8s11;s2s5s6;s4;s5;s6;s3s8;s18;s19;s19;s20;s21;s22s23;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29590.inp" -scrdir="/scratch/" chk=000225185.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 000225185 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 16 16 16 14 14 14 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 13 13 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 12 14 18 9 11 15 10 14 16 12 14 17 10 11 13 18 36 10 12 13 25 26 27 28 29 30 31 32 33 34 35 19 20 21 22 37 23 38 24 39 24 40 41 1.2156 1.2166 1.2224 1.4029 1.3861 1.4629 1.3939 1.4288 1.4828 1.4382 1.4284 1.4896 1.3842 1.3839 1.4776 1.4009 1.0181 1.4263 1.4448 1.4991 1.1201 1.1204 1.115 1.1051 1.1124 1.1071 1.1044 1.1046 1.1065 1.1036 1.1039 1.4948 1.4012 1.4018 1.3974 1.0901 1.3976 1.0916 1.3993 1.0893 1.3988 1.0896 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 14 12 12 14 10 13 13 18 4 4 10 5 5 7 4 4 7 1 1 6 8 8 8 11 11 25 2 2 5 4 4 4 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 3 3 8 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 11 15 15 14 16 16 14 17 17 11 18 36 36 10 12 12 7 9 9 7 13 13 6 9 9 11 25 26 25 26 26 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 19 19 20 21 21 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 106.9212 124.6765 128.3928 119.9204 120.2369 119.8424 126.3243 118.3038 115.3715 104.9164 120.4307 115.9901 121.5523 105.7846 130.3428 123.8689 128.9324 120.5288 110.5388 111.8389 125.3225 122.8328 120.2466 127.785 111.968 111.049 108.775 109.5842 109.2344 110.9491 107.1436 120.6152 121.9994 117.3854 111.1522 111.1057 110.6273 108.2635 108.2149 107.3381 110.1075 110.2179 110.2066 108.9335 108.9429 108.3913 109.9222 110.3812 110.3582 108.891 108.9681 108.2768 120.5345 124.4443 115.009 121.0847 118.4366 120.456 119.5961 120.3524 120.0472 119.623 119.9752 120.3998 120.0951 119.9011 120.0035 120.0596 119.8628 120.0768 120.1642 119.9109 119.9244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 15 9 9 15 15 9 9 9 11 11 11 14 14 16 16 10 10 16 16 10 10 10 14 14 14 14 14 17 17 12 12 17 17 12 12 12 14 14 14 11 11 10 10 18 18 18 36 36 36 13 13 36 36 4 4 12 12 4 4 10 10 4 4 4 7 7 7 3 3 8 8 18 18 21 21 18 18 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 40 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 11 11 11 11 15 15 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 10 10 11 11 13 13 13 13 13 13 18 18 18 18 10 10 10 10 12 12 12 12 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 12 10 12 7 13 7 13 27 28 29 27 28 29 7 9 7 9 2 6 2 6 30 31 32 30 31 32 1 9 1 9 2 5 2 5 33 34 35 33 34 35 5 9 4 13 11 25 26 11 25 26 3 19 3 19 5 7 5 7 1 6 1 6 8 25 26 8 25 26 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 0.0348 179.3388 178.994 -1.702 -0.0987 -179.2438 -179.0066 1.8483 138.9903 -100.3771 18.7409 -42.2803 78.3523 -162.5296 179.8895 -0.0939 -0.3143 179.7023 179.7697 -0.2811 -0.0273 179.9219 -178.5936 61.2047 -58.3874 1.2027 -118.999 121.409 -179.4251 0.3537 0.3123 -179.9089 -179.9134 0.1381 0.3425 -179.6059 2.9922 -117.1422 123.2077 -177.242 62.6236 -57.0265 179.9196 -0.0957 0.1203 179.2901 -92.6372 147.1211 30.288 71.4197 -48.822 -165.6551 -3.5192 177.6955 -166.6769 14.5377 -179.9748 0.039 0.6641 -179.3221 -0.1859 -179.944 179.0075 -0.7507 94.1073 -145.9238 -28.0276 -84.9483 35.0206 152.9169 -127.2075 51.0681 51.5238 -130.2006 178.9023 -0.3435 0.6613 -178.5845 -179.209 0.2811 -0.9222 178.5679 -0.0075 -179.8239 179.2406 -0.5758 0.529 -179.797 -178.9589 0.7151 -0.3818 179.8735 179.4345 -0.3103 0.119 179.8637 -179.5543 0.1904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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 41 41 41 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= 82365 LenC2= 13096 LenP2D= 40887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00515 0.00597 0.00653 0.00860 0.00943 0.00999 0.01133 0.01160 0.01272 0.01339 0.01365 0.01416 0.01465 0.01642 0.01666 0.01690 0.01716 0.01768 0.02041 0.02087 0.02101 0.02104 0.02107 0.02109 0.02113 0.02122 0.02253 0.04079 0.04806 0.06413 0.06769 0.07338 0.07376 0.07535 0.07553 0.07618 0.07781 0.09985 0.13351 0.15103 0.15302 0.15872 0.15956 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16023 0.16042 0.16083 0.16129 0.21804 0.21999 0.22019 0.22991 0.23120 0.23551 0.24014 0.24392 0.24985 0.24994 0.24999 0.25000 0.25000 0.25005 0.25028 0.25264 0.25902 0.26088 0.31029 0.31582 0.31702 0.32141 0.32413 0.32937 0.32990 0.33100 0.33166 0.33185 0.33204 0.33270 0.33290 0.33726 0.34108 0.34402 0.34598 0.34787 0.34816 0.34870 0.34922 0.35761 0.36232 0.37511 0.39053 0.39708 0.40565 0.41409 0.41716 0.41881 0.42499 0.44567 0.44760 0.45191 0.45713 0.45811 0.45896 0.46904 0.47068 0.48473 0.49279 0.72745 0.94420 0.97084 RFO step: Lambda=-3.57999552D-06. 1 2 3 0.00188541 0.00000288 0.00000000 0.00000243 0.00000098 0.00000098 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 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 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 2.40222 2.38937 2.41131 2.65478 2.62326 2.79667 2.62071 2.67320 2.78714 2.72326 2.69384 2.79947 2.61467 2.58530 2.78872 2.62095 1.92909 2.65674 2.72506 2.84566 2.08399 2.08126 2.08343 2.08762 2.07806 2.07780 2.08453 2.08400 2.07800 2.08306 2.08237 2.84454 2.68418 2.68087 2.66824 2.07256 2.66462 2.06891 2.67308 2.07007 2.67458 2.06994 2.07049 1.85829 2.19610 2.22827 2.09015 2.10369 2.08934 2.22075 2.05261 2.00979 1.81963 2.12017 2.05029 2.09620 1.83976 2.29293 2.15037 2.20621 2.12967 1.94730 1.95979 2.18256 2.14046 2.12526 2.21591 1.94201 1.97439 1.89344 1.87241 1.88441 1.93570 1.90222 2.13350 2.11637 2.03330 1.91003 1.92356 1.88682 1.91857 1.93283 1.89178 1.87664 1.92216 1.92098 1.92281 1.92517 1.89624 1.87282 1.92190 1.92009 1.92826 1.93193 1.88914 2.11649 2.12887 2.03782 2.15134 2.04954 2.08218 2.09879 2.10918 2.07444 2.10113 2.06264 2.11941 2.09647 2.09162 2.09504 2.09608 2.09239 2.09472 2.09151 2.09459 2.09704 0.00423 3.12905 3.11305 -0.04531 -0.00239 -3.11512 -3.11042 0.06004 2.46552 -1.70583 0.35891 -0.71578 1.39606 -2.82238 3.14128 -0.00435 0.00230 3.13985 3.13540 0.00037 -0.00878 3.13937 -3.12548 1.06235 -1.02793 0.01872 -2.07664 2.11627 -3.12633 0.01334 0.00634 -3.13718 -3.14084 -0.00574 0.00949 -3.13859 0.02526 -2.07425 2.12816 -3.12419 1.05949 -1.02129 3.14128 0.00338 -0.00055 3.11298 -1.65561 2.53725 0.48472 1.29173 -0.79860 -2.85113 0.01155 -3.13276 -2.93076 0.20812 3.14025 -0.00484 0.01370 -3.13140 0.00048 -3.13907 3.12275 -0.01680 1.73487 -2.45282 -0.36985 -1.37501 0.72049 2.80346 -2.79280 0.33234 0.35154 -2.80651 -3.14095 0.04344 0.01739 -3.08140 3.13689 -0.00927 -0.02048 3.11654 -0.00165 -3.13282 3.09799 -0.03319 0.00781 -3.13537 -3.12906 0.01094 -0.01118 3.14021 3.11997 -0.01183 0.00812 3.13990 -3.13188 -0.00010 -0.00041 -0.00032 -0.00040 -0.00006 0.00015 -0.00001 0.00007 0.00001 0.00001 0.00001 -0.00008 0.00001 0.00011 0.00011 0.00009 0.00000 -0.00003 0.00013 -0.00009 0.00008 0.00011 0.00020 0.00008 -0.00001 0.00012 0.00006 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00030 -0.00019 -0.00026 -0.00014 -0.00004 -0.00019 -0.00003 -0.00017 -0.00006 -0.00014 -0.00006 -0.00006 0.00002 -0.00018 0.00016 -0.00004 0.00003 0.00001 -0.00009 0.00008 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00010 -0.00006 -0.00003 -0.00003 0.00021 -0.00018 -0.00007 -0.00001 0.00008 0.00005 -0.00011 0.00009 -0.00001 -0.00002 0.00000 -0.00006 -0.00005 0.00011 0.00000 -0.00002 0.00006 0.00002 -0.00003 -0.00003 0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00014 -0.00022 0.00008 -0.00001 -0.00010 0.00011 -0.00007 0.00002 0.00004 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 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-0.00082 0.00094 0.00125 0.00020 0.00029 -0.00008 0.00000 -0.00014 -0.00009 0.00023 0.00029 0.00245 0.00139 0.00150 0.00162 0.00057 0.00067 -0.00219 -0.00211 -0.00250 -0.00243 -0.00046 -0.00050 -0.00053 -0.00057 0.00044 -0.00018 0.00052 -0.00010 0.00022 0.00024 0.00027 0.00029 -0.00019 -0.00046 0.00045 0.00018 0.00012 0.00010 0.00010 0.00008 -0.00013 -0.00012 0.00014 0.00015 -0.00047 -0.00038 -0.00046 -0.00016 0.00015 -0.00008 0.00013 0.00009 0.00001 -0.00004 -0.00012 -0.00002 0.00016 0.00018 0.00006 0.00011 -0.00003 0.00031 -0.00010 0.00007 0.00030 0.00046 0.00022 -0.00003 0.00029 0.00012 0.00004 0.00003 0.00004 0.00004 0.00008 -0.00077 -0.00034 -0.00044 -0.00022 -0.00009 -0.00028 -0.00006 -0.00025 -0.00013 -0.00023 -0.00013 -0.00012 0.00006 -0.00043 0.00037 -0.00003 0.00002 0.00001 -0.00028 0.00026 0.00002 -0.00003 -0.00012 0.00008 0.00014 0.00004 -0.00012 0.00008 0.00032 -0.00025 -0.00006 -0.00001 0.00036 -0.00034 -0.00020 -0.00001 0.00021 0.00000 -0.00053 0.00068 -0.00016 0.00012 -0.00012 -0.00020 -0.00007 0.00029 0.00009 -0.00003 0.00027 0.00005 -0.00021 -0.00017 0.00021 -0.00006 -0.00012 0.00002 -0.00008 0.00002 0.00014 -0.00009 -0.00016 0.00005 -0.00004 0.00009 0.00053 -0.00050 -0.00003 -0.00018 -0.00020 0.00038 -0.00024 -0.00006 0.00027 -0.00021 0.00028 -0.00007 0.00000 -0.00005 0.00005 0.00002 -0.00004 0.00002 0.00005 0.00002 -0.00007 -0.00056 -0.00061 -0.00039 -0.00044 0.00030 -0.00017 0.00015 -0.00032 -0.00088 -0.00079 -0.00084 -0.00069 -0.00059 -0.00065 0.00059 0.00124 0.00076 0.00140 0.00583 -0.00291 0.00567 -0.00307 -0.00006 -0.00018 -0.00010 0.00010 -0.00002 0.00006 -0.00088 -0.00229 -0.00062 -0.00202 -0.00499 0.00366 -0.00525 0.00340 -0.00100 -0.00109 -0.00105 -0.00077 -0.00086 -0.00082 0.00012 -0.00047 0.00010 0.00056 0.00028 0.00085 0.00090 0.00090 0.00147 0.00153 0.00077 0.00074 0.00014 0.00011 0.00009 0.00065 0.00014 0.00070 -0.00115 0.00034 -0.00121 0.00028 0.00131 0.00053 0.00035 0.00079 0.00001 -0.00017 0.00118 0.00095 0.00121 0.00099 -0.00059 -0.00004 -0.00035 0.00020 0.00052 -0.00041 0.00029 -0.00063 0.00023 0.00038 -0.00032 -0.00017 -0.00011 -0.00023 0.00084 0.00072 -0.00004 -0.00002 -0.00020 -0.00017 -0.00002 -0.00004 0.00010 0.00008 2.40174 2.38899 2.41085 2.65462 2.62340 2.79658 2.62084 2.67329 2.78715 2.72322 2.69371 2.79946 2.61483 2.58548 2.78878 2.62105 1.92906 2.65704 2.72495 2.84573 2.08429 2.08171 2.08365 2.08759 2.07835 2.07792 2.08457 2.08404 2.07805 2.08310 2.08245 2.84376 2.68384 2.68043 2.66802 2.07247 2.66434 2.06885 2.67283 2.06994 2.67434 2.06981 2.07037 1.85835 2.19567 2.22864 2.09012 2.10371 2.08935 2.22047 2.05287 2.00982 1.81960 2.12005 2.05037 2.09634 1.83980 2.29281 2.15045 2.20653 2.12942 1.94724 1.95978 2.18292 2.14013 2.12507 2.21590 1.94221 1.97438 1.89291 1.87309 1.88425 1.93582 1.90209 2.13330 2.11630 2.03359 1.91012 1.92353 1.88710 1.91862 1.93261 1.89161 1.87685 1.92211 1.92086 1.92282 1.92510 1.89626 1.87295 1.92181 1.91994 1.92831 1.93189 1.88923 2.11702 2.12838 2.03778 2.15116 2.04935 2.08256 2.09855 2.10912 2.07471 2.10093 2.06291 2.11933 2.09648 2.09157 2.09509 2.09610 2.09235 2.09474 2.09156 2.09461 2.09697 0.00367 3.12844 3.11267 -0.04575 -0.00209 -3.11529 -3.11027 0.05972 2.46463 -1.70661 0.35807 -0.71647 1.39547 -2.82303 -3.14131 -0.00311 0.00306 3.14125 3.14123 -0.00254 -0.00311 3.13630 -3.12554 1.06216 -1.02803 0.01883 -2.07666 2.11634 -3.12721 0.01106 0.00572 -3.13920 3.13736 -0.00208 0.00424 -3.13519 0.02426 -2.07534 2.12711 -3.12495 1.05864 -1.02210 3.14141 0.00291 -0.00046 3.11355 -1.65533 2.53810 0.48562 1.29263 -0.79713 -2.84960 0.01233 -3.13202 -2.93061 0.20822 3.14034 -0.00419 0.01384 -3.13069 -0.00067 -3.13872 3.12154 -0.01651 1.73618 -2.45229 -0.36950 -1.37422 0.72049 2.80329 -2.79162 0.33329 0.35275 -2.80552 -3.14154 0.04341 0.01704 -3.08120 3.13741 -0.00968 -0.02019 3.11591 -0.00142 -3.13244 3.09766 -0.03335 0.00770 -3.13561 -3.12822 0.01166 -0.01123 3.14019 3.11977 -0.01200 0.00811 3.13986 -3.13178 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000412 0.000088 0.007202 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.430573e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 13 13 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 12 14 18 9 11 15 10 14 16 12 14 17 10 11 13 18 36 10 12 13 25 26 27 28 29 30 31 32 33 34 35 19 20 21 22 37 23 38 24 39 24 40 41 1.2712 1.2644 1.276 1.4048 1.3882 1.4799 1.3868 1.4146 1.4749 1.4411 1.4255 1.4814 1.3836 1.3681 1.4757 1.3869 1.0208 1.4059 1.442 1.5059 1.1028 1.1014 1.1025 1.1047 1.0997 1.0995 1.1031 1.1028 1.0996 1.1023 1.1019 1.5053 1.4204 1.4187 1.412 1.0968 1.4101 1.0948 1.4145 1.0954 1.4153 1.0954 1.0957 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 9 9 11 10 10 14 12 12 14 10 13 13 18 4 4 10 5 5 7 4 4 7 1 1 6 8 8 8 11 11 25 2 2 5 4 4 4 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 3 3 8 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 11 15 15 14 16 16 14 17 17 11 18 36 36 10 12 12 7 9 9 7 13 13 6 9 9 11 25 26 25 26 26 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 19 19 20 21 21 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 106.472 125.827 127.6707 119.757 120.5327 119.7101 127.2399 117.6056 115.1527 104.257 121.4768 117.4729 120.1033 105.4104 131.3754 123.2073 126.4065 122.0211 111.5721 112.2878 125.0513 122.6394 121.7687 126.9625 111.2687 113.124 108.4863 107.2813 107.9689 110.9076 108.9889 122.2405 121.259 116.4994 109.4368 110.2118 108.107 109.9259 110.7429 108.3911 107.5235 110.1319 110.0639 110.1686 110.3044 108.6467 107.3045 110.1169 110.0132 110.4813 110.6915 108.2397 121.266 121.9755 116.7583 123.263 117.4302 119.3002 120.2517 120.8471 118.8568 120.3861 118.1803 121.4331 120.1191 119.841 120.0372 120.0966 119.885 120.0183 119.8347 120.0114 120.1516 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 11 15 15 9 9 15 15 9 9 9 11 11 11 14 14 16 16 10 10 16 16 10 10 10 14 14 14 14 14 17 17 12 12 17 17 12 12 12 14 14 14 11 11 10 10 18 18 18 36 36 36 13 13 36 36 4 4 12 12 4 4 10 10 4 4 4 7 7 7 3 3 8 8 18 18 21 21 18 18 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 11 11 11 11 15 15 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 10 10 11 11 13 13 13 13 13 13 18 18 18 18 10 10 10 10 12 12 12 12 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 12 10 12 7 13 7 13 27 28 29 27 28 29 7 9 7 9 2 6 2 6 30 31 32 30 31 32 1 9 1 9 2 5 2 5 33 34 35 33 34 35 5 9 4 13 11 25 26 11 25 26 3 19 3 19 5 7 5 7 1 6 1 6 8 25 26 8 25 26 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 0.2424 179.2816 178.3649 -2.5959 -0.1368 -178.4833 -178.2137 3.4399 141.2636 -97.7368 20.5643 -41.0112 79.9884 -161.7105 -180.0177 -0.2494 0.1318 179.9001 179.6451 0.0211 -0.5032 179.8729 -179.0766 60.8679 -58.896 1.0728 -118.9827 121.2534 -179.1255 0.7645 0.3631 -179.7469 180.0432 -0.3289 0.5439 -179.8282 1.4471 -118.8456 121.9344 -179.0027 60.7046 -58.5153 179.9823 0.1936 -0.0317 178.3607 -94.8593 145.3739 27.7722 74.0107 -45.7561 -163.3577 0.6619 -179.494 -167.9199 11.9242 179.923 -0.2775 0.7847 -179.4158 0.0277 -179.8552 178.9206 -0.9623 99.4008 -140.5362 -21.1907 -78.7822 41.2808 160.6263 -160.0155 19.0417 20.1416 -160.8012 -179.9633 2.4892 0.9963 -176.5512 179.7306 -0.5312 -1.1734 178.5649 -0.0945 -179.4974 177.5015 -1.9014 0.4474 -179.6437 -179.2822 0.6267 -0.6408 179.9206 178.7609 -0.6777 0.4654 179.9032 -179.4434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 310.2028999999998 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8.719471 8.643087 7.336203 9.716794 6.606108 10.486371 8.026556 9.785042 11.674283 4.341357 2.837390 2.449295 2.448043 1.414533 1.415324 0.000000 6.446736 7.461297 3.785354 3.349567 5.136072 6.528066 2.699641 2.103800 4.305493 3.965040 2.123301 5.722090 1.102800 6.360668 4.061711 5.426875 7.977417 3.321074 4.519366 4.792555 5.774792 6.184655 6.971711 7.148622 0.000000 5.708958 7.872211 2.439208 2.727414 5.671529 6.432750 3.402133 2.087193 4.056951 4.311128 2.159696 5.312504 1.101354 6.651883 2.777780 6.357043 7.773189 2.586505 4.057534 4.823689 5.022059 6.216978 6.370812 6.881517 1.794313 0.000000 4.090912 7.432994 2.242809 2.119344 5.627205 5.502401 4.078384 3.388827 3.368976 4.300755 2.797863 4.140906 2.914842 6.174876 1.102504 6.728922 6.595217 3.108431 4.443441 5.649585 4.811726 6.874776 6.203163 7.111835 3.934842 2.395348 0.000000 3.605844 7.095389 3.854266 2.130798 5.444332 5.096532 4.183470 4.491777 3.145390 4.196107 3.038058 3.736064 3.445724 5.859545 1.104720 6.624792 6.111268 4.613363 6.060763 7.140494 6.573646 8.450042 7.975186 8.818024 4.157716 2.849872 1.807234 0.000000 2.404140 6.455677 3.969332 2.100248 5.103526 4.257946 4.362612 4.840165 2.674199 3.995492 3.407311 2.821607 4.178286 5.246349 1.099663 6.444674 5.110240 4.724565 5.962129 7.146519 6.208481 8.321805 7.529622 8.490497 5.101971 3.859081 1.812060 1.787797 0.000000 6.097030 2.310399 8.553990 5.600665 2.088259 3.931671 4.029536 7.039979 4.531031 3.366517 5.312674 4.861514 6.540946 2.513598 7.018409 1.099527 4.842188 8.050668 8.789105 8.909659 9.688089 9.880532 10.584107 10.672309 6.517809 7.416957 7.648708 7.478970 7.188396 0.000000 6.139335 3.575693 7.240880 4.868178 2.124151 4.401376 2.957487 5.542254 4.131322 2.800709 4.273531 4.889442 5.299863 3.216625 6.330316 1.103083 5.609229 6.568972 7.171095 7.176792 8.128465 8.114561 8.963648 8.956900 5.296076 6.289540 6.735638 6.914272 6.660480 1.806131 0.000000 6.146976 3.593615 7.663072 4.850694 2.123087 4.410658 2.929157 5.943482 4.119965 2.786340 4.247928 4.892354 5.282063 3.229209 6.303916 1.102807 5.625863 7.122653 7.987485 8.055407 9.059170 9.154964 10.046097 10.089957 5.043019 6.172453 6.880081 6.614644 6.730016 1.807397 1.791892 0.000000 2.256404 3.802064 8.219901 5.051553 4.504571 2.091145 6.016527 8.281352 3.910146 4.697231 6.142727 2.486849 7.567886 3.362359 5.389283 5.830262 1.099631 8.560824 9.576152 10.485365 9.854084 11.531488 10.957503 11.747931 8.191206 7.747584 6.303118 5.771698 4.654800 5.836476 6.446921 6.455462 0.000000 3.547576 2.707548 8.809249 5.692652 4.066328 2.129076 6.061269 8.535564 4.375156 4.697970 6.519016 3.220242 7.999242 2.740912 6.368382 5.124818 1.102307 8.912720 9.750512 10.485070 10.068516 11.422991 11.038381 11.678648 8.560629 8.404083 7.180718 6.921012 5.761392 4.882462 5.650840 5.949506 1.809011 0.000000 3.582181 2.669661 9.196422 5.706755 4.054998 2.127496 6.062848 8.830522 4.383342 4.698023 6.528132 3.237893 8.018088 2.723043 6.379009 5.107932 1.101943 9.360910 10.395839 11.131692 10.865026 12.209194 11.963167 12.594979 8.435041 8.352748 7.354477 6.661371 5.877551 4.851787 5.915403 5.662131 1.811011 1.785982 0.000000 6.965601 7.741834 3.226951 4.040218 5.480490 6.945157 3.249347 1.020833 4.865147 4.438320 2.913566 6.223817 2.147049 6.703693 4.772411 5.647769 8.371512 2.094271 2.627333 2.626037 3.974751 3.958574 4.955057 4.950721 2.421883 2.986930 4.299231 5.352981 5.605769 6.705452 5.075454 5.628705 8.629008 8.678504 9.037691 0.000000 8.863442 9.639063 4.056021 6.033099 7.453357 8.924766 5.342374 2.673735 6.902689 6.499920 5.006421 8.202491 4.033239 8.663548 6.535794 7.470089 10.311427 2.826612 2.194991 1.096753 3.450992 2.165941 3.923096 3.434600 4.184204 4.584625 5.828798 7.124658 7.325925 8.475284 6.728047 7.473908 10.548374 10.518758 11.036227 2.124539 0.000000 7.446002 9.999483 2.515595 5.613095 8.180419 8.481112 6.495127 3.995404 6.598371 7.042068 5.568620 7.394801 5.032075 8.881446 5.242136 8.902070 9.535091 2.655177 2.162912 3.431747 1.094821 3.920643 2.190215 3.449598 5.951708 4.901461 4.232399 6.024962 5.546532 9.823310 8.383731 9.241698 9.347417 9.712074 10.495222 4.468081 4.344184 0.000000 10.731954 11.352842 5.838164 8.179962 9.356947 10.765982 7.529572 5.008500 8.945598 8.549166 7.285934 10.122337 6.444832 10.480785 8.604421 9.280948 12.061391 4.746390 3.447184 2.175530 3.921509 1.095435 3.442024 2.179943 6.666313 6.937608 7.804884 9.307821 9.246904 10.177642 8.379875 9.430361 12.303291 12.095628 12.868676 4.465195 2.486597 5.015891 0.000000 9.632011 11.696140 4.923474 7.911591 9.981251 10.438376 8.420960 5.850242 8.749938 9.004079 7.717570 9.517175 7.144012 10.697905 7.703845 10.501518 11.441943 4.673031 3.445464 3.922581 2.174219 3.441766 1.095363 2.180393 7.926415 7.182098 6.731426 8.531111 7.948083 11.358249 9.790518 10.918420 11.327784 11.436872 12.445613 5.974391 5.018346 2.526853 4.347959 0.000000 11.070381 12.289761 6.174335 8.956439 10.477143 11.436732 8.834089 6.223755 9.731170 9.627329 8.396972 10.693610 7.686255 11.390768 9.087672 10.654851 12.571378 5.436883 3.933045 3.441504 3.441083 2.179848 2.182066 1.095656 8.200877 7.974588 8.172755 9.894847 9.513356 11.503381 9.779053 10.989420 12.656374 12.515028 13.506979 5.967524 4.335600 4.359005 2.510907 2.513645 0.000000 0.4620872 0.1043239 0.0986648 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= 253 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 82365 LenC2= 13013 LenP2D= 40520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.01D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1117.49634961169 -1117.09416538040 0.402184231291 -1117.84128182393 -0.747116443533 -1117.93270120856 -0.091419384631 -1117.95650302442 -0.023801815855 -1117.96727179590 -0.010768771486 -1117.96843497599 -0.001163180083 -1117.96849984524 -0.000064869250 -1117.96851424086 -0.000014395627 -1117.96846007776 0.000054163099 -1117.96846408467 -0.000004006907 -1117.96846146228 0.000002622391 -1117.96846591131 -0.000004449028 -1117.96846601747 -0.000000106158 -1117.96846602239 -0.000000004924 -1117.96846602250 -0.000000000109 -1117.96846602264 -0.000000000144 -1117.96846602260 0.000000000041 -1117.96846602 18 1.113374987761e+03 -6.566175011259e+03 2.355740811555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. 1.68754075e+00 2.23148835e-01 7.09746833e-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 8 8 8 7 7 7 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 -0.010205998 -0.044883464 -0.064480979 -0.045679243 0.047526079 0.010014285 -0.021737852 -0.050197519 -0.040990969 -0.003207599 0.006521449 0.001464473 0.005476008 -0.003293589 0.002034504 -0.000995771 0.004666814 0.005364825 0.002642391 -0.004363918 -0.001424507 0.001095020 -0.005721878 -0.000564902 0.000781449 0.010219845 0.012819308 -0.003186150 -0.010907691 -0.017140430 -0.011792321 0.008330382 0.007527353 0.009644983 0.036039607 0.052890776 0.001235326 -0.009480550 0.007931213 0.039991681 -0.039875319 -0.006644847 0.006833386 -0.011536118 -0.017166541 -0.001420649 0.001601253 0.000850842 -0.000936864 -0.001045082 -0.001164543 0.017277487 0.044634832 0.044993922 -0.009515472 -0.004773487 0.001913907 0.000041153 -0.000477476 0.009222679 -0.004672807 -0.001628856 -0.007896261 0.008713298 0.001814812 0.005980943 -0.001537922 0.003248323 -0.010078765 0.009550658 0.006408850 -0.002830673 -0.001912522 0.002515077 -0.010294658 0.002542094 0.011536371 0.000565359 -0.007292100 0.001391515 0.005475680 -0.000735942 0.000389049 0.001365332 0.001375527 0.001991246 0.009142023 0.001906416 -0.005136089 -0.004469394 0.000127853 -0.001008463 -0.000629389 0.000448393 -0.000702150 -0.001313347 0.004974912 0.000843573 0.005349511 0.000470684 0.000280283 0.001519675 0.001689531 0.000882251 0.001117582 0.004243683 0.002939859 -0.000635485 -0.000498193 -0.001856963 0.003317934 -0.002180357 -0.001007333 -0.000798758 0.003422404 0.000410449 0.002329065 0.000015554 0.001705268 -0.003491393 0.003007874 0.001998754 -0.001175352 0.064480979 0.015680660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.98744012932 -1117.98753768730 -0.000097557974 -1117.98753501376 0.000002673542 -1117.98753860001 -0.000003586252 -1117.98753864584 -0.000000045830 -1117.98753872476 -0.000000078922 -1117.98753873354 -0.000000008779 -1117.98753873385 -0.000000000311 -1117.98753873385 -0.000000000004 -1117.98753873387 -0.000000000021 -1117.98753873 10 1.112806212299e+03 -6.534780591347e+03 2.340304996271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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 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5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85918 0.97126 0.87056 1.22021 1.11902 1.03602 0.42371 0.36855 0.27668 1.13251 0.85919 0.97184 0.85985 1.12111 1.05310 1.20845 0.33784 0.30905 0.41635 1.13250 0.85922 0.96771 0.87235 1.19396 1.04642 1.14137 0.40546 0.31699 0.36643 1.15923 0.83095 0.83205 0.72294 1.00894 1.03279 1.03035 0.17555 0.21147 0.18104 1.15912 0.83109 0.82099 0.70795 1.01853 1.05043 1.03576 0.13757 0.20489 0.19706 1.15926 0.83099 0.82707 0.72079 1.01829 1.03252 1.01385 0.21138 0.21137 0.19702 1.15977 0.83028 0.88398 0.76730 0.93007 0.93721 1.05350 0.10649 0.12307 0.30666 1.15917 0.83113 0.82533 0.71109 1.02966 1.05085 1.02572 0.27175 0.27779 0.17916 1.17413 0.81405 0.74543 0.32344 0.87586 0.86178 0.91999 0.01427 0.07378 0.06579 1.17424 0.81404 0.76463 0.30118 0.85963 0.85912 0.88897 0.03234 0.08339 0.14351 1.17438 0.81408 0.77303 0.29357 0.88292 0.85881 0.80668 -0.05851 0.07845 0.10415 1.17448 0.81390 0.78367 0.23105 0.85492 0.80413 0.84703 0.13963 0.10591 0.10488 1.17422 0.81423 0.72564 0.71093 0.79667 0.91422 0.96316 0.05371 0.15853 0.22273 1.17443 0.81438 0.78547 0.16244 0.83937 0.83840 0.82761 0.10558 0.10245 0.14777 1.17420 0.81432 0.73212 0.75446 1.00672 0.83405 0.86474 0.20799 0.12990 0.15974 1.17423 0.81436 0.73565 0.70859 0.97729 0.90333 0.81491 0.19167 0.17616 0.11990 1.17423 0.81434 0.73558 0.70242 0.80905 0.97160 0.91207 0.11338 0.19569 0.17282 1.17454 0.81399 0.79221 0.23841 0.85748 0.81247 0.81852 0.10038 0.11119 0.08789 1.17436 0.81392 0.75424 0.46599 0.85914 0.82087 0.92505 0.01872 0.11502 -0.21454 1.17439 0.81404 0.75137 0.55754 0.86958 0.80850 0.93178 0.10903 0.18114 0.16047 1.17441 0.81402 0.75602 0.56263 0.87131 0.80675 0.92592 0.13316 0.17877 0.11970 1.17442 0.81414 0.75608 0.52206 0.86924 0.81041 0.92468 0.11501 0.19577 0.05113 1.17442 0.81415 0.75638 0.52715 0.86091 0.80454 0.93943 0.06120 0.14455 0.13808 1.17444 0.81416 0.75928 0.52556 0.87689 0.80703 0.91087 0.17310 0.19513 -0.01256 0.50930 0.23323 0.50628 0.22572 0.50076 0.19310 0.50983 0.25389 0.50333 0.20814 0.50322 0.22437 0.50952 0.24700 0.50931 0.24507 0.50394 0.22715 0.50864 0.24162 0.50849 0.24103 0.49364 0.18750 0.51687 0.26280 0.50985 0.21620 0.51529 0.25254 0.51502 0.24981 0.51505 0.24970 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 O O O N N N 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 -0.277704 -0.269289 -0.302407 -0.185307 -0.163383 -0.222544 -0.098326 -0.361658 0.131478 0.078945 0.272438 0.140406 -0.534045 0.202097 -0.678247 -0.616069 -0.601189 0.192929 0.267233 -0.357838 -0.342675 -0.232921 -0.220811 -0.223894 0.257478 0.268002 0.306139 0.236283 0.288527 0.272404 0.243478 0.245612 0.268914 0.249739 0.250479 0.318862 0.220325 0.273956 0.232162 0.235168 0.235254 0.00000 1.94089302e+00 9.66168304e-02 9.08048916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9333 0.2456 2.3080 5.4520 -138.4612 -144.9375 -134.6026 16.1486 1.0354 -7.0752 0.8726 -5.6037 4.7312 16.1486 1.0354 -7.0752 189.3284 -4.2568 -26.9316 22.1610 33.4756 -40.0128 47.4481 20.7548 1.2039 15.3859 -10754.6754 -1765.6930 -1607.0622 1192.6805 645.2746 735.9208 -275.4092 474.5382 -222.1200 -2436.3617 -2024.4781 -550.1551 -279.1857 276.9320 162.8196 0 -1117.9875387 5.663E-9 1.491E-4 0.6487292,-4.1662282,3.517499,12.0061152,0.7697807,-5.2602158 C01 [X(C16H17N5O3)] 1.940893 0.0966168 0.9080489 @ 0.000085717 0.000256338 0.000320170 0.000454291 0.000067630 -0.000326455 0.000265710 0.000296331 0.000151648 -0.000072991 -0.000055356 0.000042414 0.000082702 0.000251837 -0.000097809 0.000024353 0.000276097 -0.000213903 0.000128656 0.000027755 0.000094437 0.000060680 0.000158894 0.000099875 0.000011656 -0.000046426 -0.000284711 -0.000019027 0.000088156 0.000113554 0.000048166 -0.000048996 -0.000090146 0.000016442 -0.000285884 -0.000117902 0.000001860 0.000081385 -0.000121659 -0.000702014 -0.000624334 0.000606442 -0.000114221 0.000024931 0.000122515 0.000024796 0.000016649 -0.000043382 0.000025940 0.000032182 -0.000031996 -0.000021275 -0.000120089 -0.000158094 0.000073477 -0.000008831 -0.000137159 -0.000053907 -0.000017504 -0.000037158 -0.000078648 0.000045351 0.000136492 -0.000028528 -0.000037450 -0.000142063 -0.000036966 -0.000032449 0.000103401 -0.000076176 -0.000063686 0.000055713 0.000041262 0.000024803 0.000113414 -0.000038415 -0.000210630 -0.000036019 0.000072179 0.000022350 -0.000056301 -0.000021052 0.000018856 -0.000005747 -0.000071771 -0.000013619 -0.000111894 -0.000039344 0.000032470 0.000043375 0.000028489 -0.000001868 0.000005315 -0.000006931 -0.000015783 0.000005310 -0.000013175 0.000000848 -0.000016536 0.000001121 0.000022675 0.000016174 -0.000015100 -0.000023196 0.000047687 0.000011738 -0.000034806 -0.000008576 0.000015199 -0.000019173 -0.000048845 0.000047936 -0.000008308 -0.000002245 -0.000034103 -0.000043298 -0.000036775 -0.000029404 -0.000001251 0.000047766 -0.000049322 -0.000032600 -0.000000329 310.2028999999998 AuxInfo=1/0/N:15,16,17,24,22,23,20,21,13,19,11,9,10,18,12,14,8,7,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,22.1,23.1,24.1/rA:41O1O1O1NNNN2NC3C3C3C3CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4s7;s1s6s9;s8s11;s2s5s6;s4;s5;s6;s3s8;s18;s19;s19;s20;s21;s22s23;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000225185 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H17N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2028999999998 0 1 AuxInfo=1/0/N:15,16,17,24,22,23,20,21,13,19,11,9,10,18,12,14,8,7,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,22.1,23.1,24.1/rA:41O1O1O1NNNN2NC3C3C3C3CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4s7;s1s6s9;s8s11;s2s5s6;s4;s5;s6;s3s8;s18;s19;s19;s20;s21;s22s23;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30262.inp" -scrdir="/scratch/" chk=000225185-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 000225185 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 16 16 16 14 14 14 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000714 0.000156 0.086952 0.023079 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.400020e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1963.6818673112 274 644 274 86 86 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 41 41 41 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 0 310.2028999999998 AuxInfo=1/0/N:15,16,17,24,22,23,20,21,13,19,11,9,10,18,12,14,8,7,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,22.1,23.1,24.1/rA:41O1O1O1NNNN2NC3C3C3C3CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4s7;s1s6s9;s8s11;s2s5s6;s4;s5;s6;s3s8;s18;s19;s19;s20;s21;s22s23;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715902 0.000000 6.115069 8.794082 0.000000 3.135227 5.466009 3.690706 0.000000 4.200999 2.346946 6.756007 3.567152 0.000000 2.371002 2.345504 7.178707 3.757368 2.415097 0.000000 4.735064 4.812427 4.746916 2.288925 2.472929 4.114221 0.000000 6.444256 7.827321 2.321394 3.456413 5.564209 6.741531 3.245254 0.000000 2.428971 4.098561 4.955323 1.404849 2.442820 2.379883 2.306801 4.503874 0.000000 3.696384 3.589209 5.437390 2.236019 1.386819 2.739895 1.383624 4.356718 1.405884 0.000000 4.427834 5.756309 3.559044 1.388168 3.526174 4.530807 1.368082 2.488134 2.237529 2.172189 0.000000 1.271199 3.699843 5.970227 2.594456 2.931186 1.441088 3.678281 5.841120 1.442039 2.505316 3.659951 0.000000 5.701069 7.214717 2.824790 2.568205 4.928369 6.029174 2.522206 1.475725 3.699262 3.627856 1.505858 5.082440 0.000000 3.707764 1.264400 7.574924 4.203430 1.414597 1.425518 3.735241 6.697852 2.834593 2.423161 4.558833 2.568105 6.041241 0.000000 3.175083 6.629516 3.281198 1.479931 4.949824 4.618630 3.720641 3.954249 2.568606 3.677283 2.574524 3.226850 3.158836 5.373810 0.000000 5.675860 2.828039 7.542561 4.703280 1.474890 3.778149 2.961458 5.967354 3.790327 2.485322 4.277635 4.405950 5.458163 2.498890 6.160014 0.000000 2.806445 2.723746 8.382955 5.061276 3.743327 1.481418 5.595633 8.143081 3.752777 4.220121 5.961826 2.499968 7.446477 2.453947 5.686739 4.952792 0.000000 6.603572 8.588681 1.276010 3.915636 6.449700 7.265439 4.320340 1.386945 5.056064 5.209272 3.374306 6.225550 2.497762 7.426881 3.976336 7.016849 8.565109 0.000000 7.733867 9.440559 2.434809 5.235988 7.374598 8.278769 5.384108 2.463601 6.229937 6.264821 4.662315 7.341815 3.848643 8.355635 5.343091 7.797088 9.542257 1.505264 0.000000 8.763521 9.871616 3.709508 6.121416 7.766807 9.005426 5.756975 2.939974 7.014495 6.780115 5.292600 8.216457 4.404296 8.871403 6.460927 7.927774 10.326316 2.574645 1.420410 0.000000 8.017605 10.103231 2.866159 5.924400 8.200492 8.793122 6.420812 3.716296 6.880463 7.110891 5.631353 7.805237 4.977330 9.024196 5.788880 8.751203 9.929121 2.499175 1.418656 2.449989 0.000000 9.887982 10.869086 4.875971 7.408505 8.869660 10.094777 7.015615 4.340002 8.229413 7.976020 6.632045 9.362997 5.809889 9.933677 7.719901 8.958207 11.363608 3.858523 2.456024 1.411973 2.826166 0.000000 9.230656 11.076160 4.269009 7.244108 9.248319 9.902518 7.566934 4.897571 8.112548 8.255858 6.902921 9.001301 6.253635 10.066817 7.165036 9.690932 11.000568 3.807513 2.454492 2.827224 1.410057 2.448684 0.000000 10.098326 11.432614 5.103212 7.899717 9.552467 10.505333 7.828012 5.150612 8.719470 8.643087 7.336202 9.716794 6.606107 10.486371 8.026555 9.785042 11.674283 4.341358 2.837390 2.449294 2.448043 1.414533 1.415323 0.000000 6.446736 7.461296 3.785354 3.349567 5.136072 6.528066 2.699640 2.103800 4.305493 3.965041 2.123300 5.722090 1.102800 6.360668 4.061710 5.426875 7.977417 3.321073 4.519366 4.792556 5.774792 6.184655 6.971711 7.148622 0.000000 5.708958 7.872211 2.439207 2.727414 5.671529 6.432750 3.402133 2.087193 4.056951 4.311129 2.159695 5.312504 1.101355 6.651883 2.777779 6.357043 7.773189 2.586504 4.057533 4.823689 5.022059 6.216977 6.370812 6.881516 1.794313 0.000000 4.090911 7.432994 2.242810 2.119344 5.627205 5.502401 4.078384 3.388827 3.368976 4.300755 2.797864 4.140906 2.914843 6.174876 1.102504 6.728923 6.595217 3.108431 4.443441 5.649587 4.811726 6.874776 6.203164 7.111835 3.934843 2.395348 0.000000 3.605843 7.095389 3.854266 2.130797 5.444332 5.096532 4.183470 4.491776 3.145390 4.196107 3.038057 3.736065 3.445725 5.859545 1.104721 6.624792 6.111268 4.613363 6.060762 7.140494 6.573646 8.450042 7.975187 8.818024 4.157717 2.849872 1.807234 0.000000 2.404139 6.455677 3.969332 2.100248 5.103527 4.257947 4.362612 4.840165 2.674199 3.995492 3.407311 2.821608 4.178287 5.246350 1.099663 6.444675 5.110240 4.724565 5.962129 7.146520 6.208481 8.321806 7.529623 8.490497 5.101971 3.859081 1.812060 1.787797 0.000000 6.097029 2.310399 8.553990 5.600665 2.088258 3.931670 4.029536 7.039978 4.531031 3.366517 5.312674 4.861514 6.540946 2.513598 7.018408 1.099526 4.842188 8.050668 8.789105 8.909659 9.688089 9.880532 10.584107 10.672308 6.517809 7.416957 7.648708 7.478970 7.188396 0.000000 6.139335 3.575693 7.240880 4.868178 2.124151 4.401376 2.957487 5.542253 4.131322 2.800709 4.273531 4.889442 5.299863 3.216626 6.330316 1.103084 5.609229 6.568972 7.171095 7.176792 8.128465 8.114561 8.963648 8.956900 5.296075 6.289540 6.735638 6.914271 6.660480 1.806131 0.000000 6.146976 3.593614 7.663072 4.850694 2.123087 4.410657 2.929157 5.943482 4.119965 2.786340 4.247928 4.892354 5.282062 3.229208 6.303915 1.102807 5.625862 7.122653 7.987485 8.055407 9.059170 9.154964 10.046097 10.089957 5.043019 6.172453 6.880081 6.614643 6.730016 1.807396 1.791892 0.000000 2.256404 3.802064 8.219902 5.051553 4.504571 2.091145 6.016528 8.281351 3.910147 4.697230 6.142728 2.486849 7.567887 3.362359 5.389283 5.830262 1.099631 8.560824 9.576152 10.485366 9.854084 11.531488 10.957503 11.747931 8.191206 7.747584 6.303118 5.771698 4.654801 5.836476 6.446921 6.455462 0.000000 3.547576 2.707547 8.809249 5.692652 4.066327 2.129076 6.061269 8.535563 4.375156 4.697970 6.519016 3.220241 7.999242 2.740912 6.368382 5.124818 1.102307 8.912720 9.750512 10.485070 10.068515 11.422991 11.038382 11.678647 8.560629 8.404083 7.180718 6.921012 5.761392 4.882461 5.650840 5.949505 1.809012 0.000000 3.582181 2.669661 9.196422 5.706755 4.054998 2.127496 6.062848 8.830522 4.383342 4.698023 6.528132 3.237892 8.018088 2.723042 6.379009 5.107931 1.101943 9.360910 10.395840 11.131693 10.865026 12.209194 11.963168 12.594979 8.435041 8.352748 7.354477 6.661372 5.877552 4.851787 5.915403 5.662130 1.811012 1.785982 0.000000 6.965600 7.741833 3.226952 4.040218 5.480490 6.945157 3.249347 1.020833 4.865146 4.438320 2.913565 6.223818 2.147048 6.703693 4.772410 5.647769 8.371512 2.094271 2.627334 2.626038 3.974752 3.958574 4.955057 4.950722 2.421882 2.986929 4.299231 5.352980 5.605769 6.705452 5.075454 5.628705 8.629008 8.678504 9.037691 0.000000 8.863441 9.639063 4.056021 6.033099 7.453356 8.924766 5.342374 2.673735 6.902689 6.499920 5.006420 8.202491 4.033238 8.663547 6.535794 7.470089 10.311426 2.826612 2.194992 1.096753 3.450992 2.165941 3.923096 3.434600 4.184204 4.584625 5.828799 7.124658 7.325925 8.475283 6.728046 7.473908 10.548374 10.518757 11.036227 2.124540 0.000000 7.446001 9.999483 2.515596 5.613096 8.180419 8.481112 6.495127 3.995404 6.598371 7.042068 5.568620 7.394801 5.032075 8.881446 5.242136 8.902071 9.535091 2.655177 2.162912 3.431748 1.094821 3.920643 2.190215 3.449598 5.951709 4.901460 4.232399 6.024962 5.546533 9.823310 8.383731 9.241698 9.347417 9.712074 10.495222 4.468081 4.344185 0.000000 10.731954 11.352841 5.838163 8.179962 9.356947 10.765982 7.529571 5.008500 8.945598 8.549166 7.285933 10.122337 6.444831 10.480785 8.604421 9.280948 12.061391 4.746390 3.447184 2.175529 3.921508 1.095435 3.442023 2.179943 6.666312 6.937607 7.804884 9.307821 9.246905 10.177642 8.379875 9.430361 12.303291 12.095627 12.868676 4.465195 2.486597 5.015891 0.000000 9.632011 11.696141 4.923474 7.911591 9.981251 10.438377 8.420960 5.850242 8.749938 9.004080 7.717570 9.517176 7.144013 10.697905 7.703846 10.501519 11.441943 4.673032 3.445464 3.922581 2.174219 3.441766 1.095363 2.180393 7.926416 7.182098 6.731427 8.531112 7.948084 11.358249 9.790518 10.918421 11.327784 11.436873 12.445614 5.974392 5.018346 2.526854 4.347959 0.000000 11.070380 12.289761 6.174334 8.956439 10.477143 11.436733 8.834088 6.223755 9.731169 9.627329 8.396972 10.693610 7.686255 11.390769 9.087672 10.654851 12.571378 5.436884 3.933045 3.441503 3.441083 2.179848 2.182065 1.095656 8.200877 7.974587 8.172755 9.894846 9.513356 11.503381 9.779053 10.989420 12.656374 12.515028 13.506979 5.967524 4.335600 4.359004 2.510907 2.513645 0.000000 C16H17N5O3 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 0 310.2028999999998 AuxInfo=1/0/N:15,16,17,24,22,23,20,21,13,19,11,9,10,18,12,14,8,7,4,5,6,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,22.1,23.1,24.1/rA:41O1O1O1NNNN2NC3C3C3C3CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4s7;s1s6s9;s8s11;s2s5s6;s4;s5;s6;s3s8;s18;s19;s19;s20;s21;s22s23;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4620872 0.1043239 0.0986648 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= 82365 LenC2= 13013 LenP2D= 40520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.01D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1117.50298079331 -1116.86627093966 0.636709853653 -1117.62494591661 -0.758674976952 -1117.96908418794 -0.344138271327 -1117.97207012119 -0.002985933254 -1117.98634272333 -0.014272602134 -1117.98726965685 -0.000926933526 -1117.98745685022 -0.000187193365 -1117.98750921624 -0.000052366021 -1117.98751698640 -0.000007770158 -1117.98753402598 -0.000017039588 -1117.98753707501 -0.000003049026 -1117.98753547978 0.000001595233 -1117.98753883323 -0.000003353451 -1117.98753902081 -0.000000187582 -1117.98753903151 -0.000000010699 -1117.98753903192 -0.000000000410 -1117.98753903201 -0.000000000086 -1117.98753903204 -0.000000000036 -1117.98753903 19 1.112806130299e+03 -6.534780505671e+03 2.340304969029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 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= 690000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.41D+02 1.08D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.86D+02 2.15D+00. 123 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 9.05D-01 9.92D-02. 123 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 4.84D-04 1.66D-03. 97 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 7.06D-08 1.67D-05. 17 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 7.67D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.98D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 609 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.208 -8.350 221.337 2.094 -15.148 163.524 424.156 -20.390 512.699 13.017 -62.091 302.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6028.900S 2017-12-10T10:40:08.000+01:00 -18.74810 -18.74736 -18.74398 -14.08345 -14.06723 -14.05901 -14.04594 -14.01161 -10.04069 -10.02201 -10.01812 -9.98560 -9.98512 -9.96580 -9.95532 -9.93682 -9.93326 -9.93224 -9.93162 -9.92696 -9.92661 -9.92359 -9.92199 -9.92181 -0.98626 -0.96588 -0.95996 -0.95251 -0.89531 -0.86201 -0.85835 -0.83112 -0.79601 -0.73991 -0.71176 -0.69422 -0.68673 -0.66873 -0.65780 -0.64636 -0.59975 -0.58765 -0.57931 -0.56366 -0.54787 -0.53649 -0.52763 -0.50519 -0.48616 -0.46380 -0.45943 -0.45167 -0.44167 -0.43585 -0.42321 -0.41717 -0.41225 -0.40632 -0.40564 -0.40204 -0.39205 -0.38223 -0.38024 -0.37654 -0.36998 -0.36720 -0.36097 -0.35750 -0.35303 -0.34564 -0.34272 -0.34190 -0.33227 -0.32826 -0.31762 -0.28400 -0.25291 -0.25045 -0.24697 -0.24405 -0.23856 -0.23660 -0.23210 -0.22057 -0.21425 -0.19791 -0.08700 -0.07471 -0.05642 -0.02854 -0.01977 -0.00259 0.04675 0.06276 0.07084 0.07363 0.08081 0.08576 0.08788 0.09234 0.09421 0.10463 0.11524 0.11618 0.12376 0.12505 0.13339 0.13512 0.14454 0.14709 0.15022 0.15143 0.16324 0.16647 0.17056 0.17393 0.17676 0.17978 0.18969 0.19269 0.19627 0.19874 0.20304 0.20718 0.21428 0.22309 0.22879 0.23922 0.24570 0.24921 0.25248 0.25539 0.26295 0.26590 0.26986 0.27895 0.28299 0.28465 0.29288 0.29686 0.30288 0.30814 0.31539 0.32326 0.32637 0.32758 0.33090 0.34145 0.34416 0.34900 0.35430 0.36130 0.36240 0.37035 0.37451 0.37740 0.38123 0.38770 0.39245 0.39843 0.40361 0.40746 0.41886 0.42410 0.42786 0.43056 0.44354 0.45304 0.45853 0.46434 0.47574 0.47836 0.49257 0.49528 0.49779 0.50698 0.51996 0.52387 0.53522 0.57154 0.58765 0.59187 0.60702 0.60902 0.61717 0.62050 0.62690 0.64874 0.65052 0.65607 0.68571 0.69814 0.70720 0.71466 0.73953 0.75362 0.77447 0.78403 0.79034 0.79704 0.81598 0.82037 0.83133 0.84160 0.85794 0.87390 0.88433 0.89300 0.89896 0.90764 0.91389 0.92212 0.93325 0.94621 0.95200 0.97274 0.98267 0.99494 1.01623 1.02487 1.04033 1.04714 1.06533 1.07273 1.08631 1.09035 1.11162 1.11983 1.12827 1.13692 1.15807 1.16111 1.16682 1.18306 1.22792 1.24072 1.25075 1.26356 1.27781 1.29802 1.32400 1.42788 1.44167 1.45513 1.46456 1.48793 1.53793 1.67849 1.70262 1.71631 22.26021 22.35212 22.39863 22.47308 22.48434 22.53664 22.55056 22.55602 22.56279 22.57364 22.58542 22.61680 22.64672 22.66090 22.69979 22.75651 31.46882 31.47858 31.48945 31.50100 31.56139 41.55166 41.55696 41.56258 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 O O O N N N 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 -0.277742 -0.269166 -0.302346 -0.185397 -0.163170 -0.222607 -0.098263 -0.361655 0.131346 0.078909 0.272561 0.140393 -0.533940 0.201896 -0.678081 -0.616186 -0.601348 0.192937 0.267076 -0.357878 -0.342498 -0.232916 -0.220895 -0.223842 0.257437 0.267942 0.306129 0.236256 0.288478 0.272465 0.243509 0.245651 0.268983 0.249792 0.250502 0.318868 0.220328 0.273902 0.232160 0.235202 0.235211 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N N N C C C C C C C C C C C C C C C C -0.277742 -0.269166 -0.302346 -0.185397 -0.163170 -0.222607 -0.098263 -0.042787 0.131346 0.078909 0.272561 0.140393 -0.008562 0.201896 0.152782 0.145439 0.167928 0.192937 0.267076 -0.137550 -0.068596 -0.000756 0.014307 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