Gaussian 09 GINC-KIMIK2027 CBGUSER 000154228 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2496999999998 0 1 AuxInfo=1/0/N:21,22,16,19,20,12,17,18,13,8,9,14,15,10,11,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)(20,21)/CRV:1.3,2.3,4.3,5.3/rA:49SiOOOOONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s7;s2s8;s3s9;s7;s4s12;s5s10;s6s11;s1;s5;s6;s17;s18;s19;s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5757.inp" -scrdir="/scratch/" chk=000154228.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154228 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 28 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 R47 R48 R49 R50 1 1 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 2 3 4 16 10 11 13 14 17 15 18 8 9 12 10 23 24 11 25 26 14 27 15 28 13 29 30 31 32 33 34 35 36 37 38 39 19 40 41 20 42 43 21 44 22 45 46 47 48 49 1.6785 1.6788 1.6789 1.8668 1.4302 1.4304 1.4254 1.4143 1.4238 1.4143 1.4238 1.46 1.4601 1.4589 1.5468 1.0977 1.098 1.5467 1.0977 1.0981 1.5304 1.0981 1.5307 1.0981 1.537 1.097 1.0975 1.0971 1.0974 1.0961 1.097 1.0961 1.0968 1.094 1.0941 1.094 1.4927 1.096 1.0964 1.4926 1.096 1.0964 1.3376 1.0868 1.3375 1.0869 1.0845 1.0844 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 3 3 4 1 1 1 14 15 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 2 2 2 8 8 14 3 3 3 9 9 15 7 7 7 13 13 29 4 4 4 12 12 31 5 5 5 10 10 33 6 6 6 11 11 35 1 1 1 37 37 38 5 5 5 19 19 40 6 6 6 20 20 42 17 17 21 18 18 22 19 19 46 20 20 48 1 1 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 16 4 16 16 10 11 13 17 18 9 12 12 10 23 24 23 24 24 11 25 26 25 26 26 8 14 27 14 27 27 9 15 28 15 28 28 13 29 30 29 30 30 12 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 37 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 21 44 44 22 45 45 46 47 47 48 49 49 108.2894 108.4412 110.5749 108.2318 110.5973 110.6232 120.5361 120.4303 119.9257 111.7961 111.8025 117.9108 117.8491 117.9141 117.2403 109.6291 106.7614 109.6263 107.8103 105.0309 117.2497 109.6259 106.7625 109.5996 107.8223 105.04 112.9116 106.0325 109.8213 109.3692 111.5379 106.8422 112.8793 106.0477 109.8551 109.3833 111.5248 106.8265 117.0808 110.0337 107.2806 109.2697 107.3236 105.1395 113.7898 105.9646 111.3042 107.507 112.4123 105.1934 108.3753 109.9195 108.8661 110.4174 110.0703 109.1694 108.3679 109.9209 108.8692 110.4148 110.0712 109.174 110.7718 110.7864 110.8006 108.1191 108.1238 108.1314 108.7388 109.5695 109.5969 109.0285 111.2913 108.5967 108.7479 109.5682 109.5914 109.0273 111.2902 108.5967 123.9528 117.395 118.6517 123.9551 117.3851 118.6592 120.4215 121.582 117.9965 120.4163 121.5803 118.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3 4 16 2 4 16 2 3 16 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 17 17 17 14 14 14 18 18 18 15 15 15 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 2 8 8 8 27 27 27 3 3 3 9 9 9 28 28 28 7 7 7 29 29 29 30 30 30 5 5 40 40 41 41 6 6 42 42 43 43 17 17 44 44 18 18 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 3 3 3 4 4 4 16 16 16 16 16 16 16 16 16 10 10 10 11 11 11 13 13 13 14 14 14 17 17 17 15 15 15 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 11 11 11 13 13 13 37 38 39 37 38 39 37 38 39 8 14 27 9 15 28 12 31 32 10 33 34 19 40 41 11 35 36 20 42 43 10 23 24 10 23 24 11 25 26 11 25 26 13 29 30 13 29 30 2 14 27 2 14 27 2 14 27 3 15 28 3 15 28 3 15 28 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 4 31 32 4 31 32 4 31 32 21 44 21 44 21 44 22 45 22 45 22 45 46 47 46 47 48 49 48 49 97.2545 -19.975 -141.425 -19.7587 97.6052 -141.0654 96.5482 -20.7181 -142.0315 -60.0825 59.901 179.9189 59.8621 179.8456 -60.1366 179.7661 -60.2504 59.7674 -76.7799 163.4787 48.3899 -76.902 163.348 48.2529 -76.6764 165.4153 51.5777 179.9954 -59.2497 60.2827 179.9994 60.9221 -58.1446 179.9993 -59.2527 60.2881 179.9969 60.9165 -58.1461 -102.4052 23.377 136.6415 49.1207 174.9028 -71.8327 49.3397 175.0896 -71.6363 -102.1675 23.5824 136.8565 -102.2843 23.234 137.0981 49.2406 174.7589 -71.377 65.5822 -176.6162 -58.6518 -60.2013 57.6003 175.5647 -174.0147 -56.2131 61.7513 65.6776 -176.5125 -58.5665 -60.0852 57.7247 175.6707 -173.9021 -56.0922 61.8538 -58.4453 -178.8909 60.5099 179.5231 59.0775 -61.5218 58.659 -61.7866 177.6141 -58.4604 -178.9016 60.4945 179.5297 59.0885 -61.5154 58.6826 -61.7586 177.6375 66.1997 -176.7843 -61.4847 -59.6981 57.3178 172.6175 -173.2052 -56.1893 59.1104 120.1488 -60.1343 -120.4355 59.2814 -0.6699 179.047 120.1407 -60.1342 -120.4407 59.2844 -0.6764 179.0487 179.869 -0.1691 0.1555 -179.8826 179.8723 -0.1628 0.1505 -179.8846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 294 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 49 49 49 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= 18145 NPrTT= 89795 LenC2= 15448 LenP2D= 46530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.22D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00161 0.00192 0.00331 0.00672 0.00735 0.00763 0.00798 0.00835 0.01075 0.01349 0.01386 0.01500 0.01735 0.01742 0.02079 0.02697 0.02826 0.02913 0.02918 0.02925 0.02969 0.03805 0.03856 0.04151 0.04623 0.04703 0.04844 0.05077 0.05163 0.05403 0.05608 0.05696 0.05737 0.05914 0.05941 0.06020 0.06176 0.06211 0.06566 0.06610 0.06677 0.07282 0.07459 0.07584 0.07731 0.07937 0.08289 0.08597 0.08917 0.08933 0.09327 0.10457 0.11115 0.11220 0.11309 0.11340 0.11396 0.11628 0.11682 0.12438 0.13502 0.13754 0.13836 0.13866 0.13982 0.15065 0.15649 0.15911 0.15993 0.15996 0.16000 0.16002 0.16012 0.16017 0.16032 0.16774 0.17469 0.18308 0.18432 0.19333 0.19918 0.20989 0.21445 0.21654 0.21978 0.22012 0.22061 0.22237 0.22565 0.25021 0.25484 0.26744 0.27358 0.27966 0.28584 0.29391 0.30959 0.33128 0.33195 0.33577 0.33902 0.33909 0.33930 0.33940 0.33963 0.33987 0.34010 0.34031 0.34060 0.34068 0.34083 0.34108 0.34111 0.34124 0.34147 0.34209 0.34276 0.34339 0.34354 0.34366 0.34464 0.34710 0.35105 0.35184 0.35389 0.35449 0.35470 0.35503 0.36969 0.37847 0.38029 0.39401 0.39513 0.40657 0.41826 0.42579 0.43049 0.44485 0.57754 0.58656 RFO step: Lambda=-9.90972902D-09. 1 2 0.00103034 0.00000061 0.00000028 0.00000001 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 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.32669 3.33155 3.33285 3.55439 2.74103 2.74127 2.73631 2.76836 2.78455 2.76795 2.78450 2.80406 2.80357 2.80951 2.93453 2.08949 2.09827 2.93440 2.08974 2.09853 2.89145 2.09958 2.89057 2.09995 2.92393 2.08598 2.09862 2.08760 2.10005 2.10944 2.09829 2.10972 2.09868 2.08389 2.08392 2.08401 2.84693 2.11012 2.09938 2.84684 2.11018 2.09969 2.56097 2.07643 2.56095 2.07627 2.07009 2.07328 2.07005 2.07342 2.03430 2.03685 1.76623 2.01869 1.76862 1.76514 2.17289 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2.17297 2.16728 2.15452 1.95682 1.95520 2.01399 2.01370 2.01847 1.89210 1.88720 1.95810 1.90291 1.93531 1.88704 1.88937 1.88670 1.95842 1.90359 1.93712 1.88744 1.90468 1.90936 1.90535 1.94799 1.91942 1.87652 1.90425 1.90951 1.90649 1.94828 1.91700 1.87785 1.88268 1.88192 1.96069 1.90202 1.94553 1.88934 1.92082 1.88302 1.91861 1.92633 1.92923 1.88496 1.88165 1.91044 1.94212 1.93569 1.89315 1.90101 1.88336 1.91067 1.94126 1.93509 1.89298 1.90068 1.92452 1.92456 1.92786 1.89489 1.89485 1.89641 1.88521 1.90491 1.92611 1.92102 1.94062 1.88591 1.88658 1.90399 1.92615 1.92147 1.93980 1.88577 2.17190 2.00834 2.10281 2.17031 2.00895 2.10377 2.12096 2.12464 2.03758 2.12154 2.12368 2.03795 1.51870 -0.96824 -2.86477 -0.94868 1.54503 -2.84701 1.51372 -0.97903 -2.87227 -0.89904 1.19332 -2.99347 1.20055 -2.99027 -0.89388 -3.00016 -0.90780 1.18860 -0.68910 -2.82493 1.40921 -0.70606 -2.84207 1.38971 -0.69331 -2.79605 1.43561 2.96530 -1.21069 0.89136 3.00798 0.91958 -1.15042 2.97406 -1.20149 0.89976 3.01791 0.92869 -1.14060 -2.47472 -0.41402 1.66539 1.38126 -2.84122 -0.76181 1.38766 -2.83578 -0.75601 -2.47030 -0.41055 1.66922 -2.48006 -0.42835 1.65203 1.37778 -2.85370 -0.77331 0.78066 2.89310 -1.30897 -1.27002 0.84242 2.92353 2.93748 -1.23326 0.84785 0.78947 2.90200 -1.29982 -1.25946 0.85307 2.93444 2.94602 -1.22463 0.85674 -1.55300 2.63889 0.55195 2.62047 0.52918 -1.55776 0.51409 -1.57720 2.61905 -1.53985 2.65105 0.56497 2.63387 0.54158 -1.54450 0.52945 -1.56284 2.63426 0.79882 2.87525 -1.32378 -1.23987 0.83656 2.92072 2.95911 -1.24764 0.83651 2.28571 -0.87325 -1.91928 1.20495 0.16991 -2.98904 2.28678 -0.87340 -1.91823 1.20477 0.17055 -2.98963 3.10734 -0.03991 -0.01600 3.11994 3.10636 -0.04068 -0.01569 3.12045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.005044 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.491164e-08 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 R46 R47 R48 R49 R50 1 1 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 2 3 4 16 10 11 13 14 17 15 18 8 9 12 10 23 24 11 25 26 14 27 15 28 13 29 30 31 32 33 34 35 36 37 38 39 19 40 41 20 42 43 21 44 22 45 46 47 48 49 1.7604 1.763 1.7637 1.8809 1.4505 1.4506 1.448 1.465 1.4735 1.4647 1.4735 1.4838 1.4836 1.4867 1.5529 1.1057 1.1104 1.5528 1.1058 1.1105 1.5301 1.1111 1.5296 1.1112 1.5473 1.1039 1.1105 1.1047 1.1113 1.1163 1.1104 1.1164 1.1106 1.1027 1.1028 1.1028 1.5065 1.1166 1.1109 1.5065 1.1167 1.1111 1.3552 1.0988 1.3552 1.0987 1.0954 1.0971 1.0954 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 3 3 4 1 1 1 14 15 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 2 2 2 8 8 14 3 3 3 9 9 15 7 7 7 13 13 29 4 4 4 12 12 31 5 5 5 10 10 33 6 6 6 11 11 35 1 1 1 37 37 38 5 5 5 19 19 40 6 6 6 20 20 42 17 17 21 18 18 22 19 19 46 20 20 48 1 1 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 16 4 16 16 10 11 13 17 18 9 12 12 10 23 24 23 24 24 11 25 26 25 26 26 8 14 27 14 27 27 9 15 28 15 28 28 13 29 30 29 30 30 12 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 37 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 21 44 44 22 45 45 46 47 47 48 49 49 116.5566 116.703 101.1977 115.6622 101.3342 101.1349 124.4976 124.1714 123.4397 112.1181 112.0252 115.3914 115.3753 115.6498 108.4063 108.129 112.1896 109.0297 110.8863 108.121 108.2537 108.0989 112.2077 109.0684 110.9888 108.1436 109.1303 109.3985 109.1693 111.6108 109.9754 107.5159 109.105 109.4083 109.2358 111.6264 109.8347 107.5931 107.8708 107.8263 112.3363 108.9815 111.4688 108.2513 110.0545 107.8884 109.9267 110.3716 110.5365 108.0017 107.8092 109.459 111.277 110.9082 108.4682 108.9204 107.9104 109.4737 111.2273 110.8723 108.4585 108.8994 110.2655 110.2708 110.4569 108.5697 108.5668 108.6568 108.0143 109.1442 110.3584 110.0654 111.1887 108.0555 108.0935 109.0895 110.3597 110.0923 111.1431 108.0474 124.4392 115.0694 120.4839 124.3502 115.1037 120.5375 121.5227 121.7315 116.7451 121.5549 121.6779 116.7666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3 4 16 2 4 16 2 3 16 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 17 17 17 14 14 14 18 18 18 15 15 15 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 2 8 8 8 27 27 27 3 3 3 9 9 9 28 28 28 7 7 7 29 29 29 30 30 30 5 5 40 40 41 41 6 6 42 42 43 43 17 17 44 44 18 18 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 2 2 2 3 3 3 4 4 4 16 16 16 16 16 16 16 16 16 10 10 10 11 11 11 13 13 13 14 14 14 17 17 17 15 15 15 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 10 10 10 11 11 11 13 13 13 37 38 39 37 38 39 37 38 39 8 14 27 9 15 28 12 31 32 10 33 34 19 40 41 11 35 36 20 42 43 10 23 24 10 23 24 11 25 26 11 25 26 13 29 30 13 29 30 2 14 27 2 14 27 2 14 27 3 15 28 3 15 28 3 15 28 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 4 31 32 4 31 32 4 31 32 21 44 21 44 21 44 22 45 22 45 22 45 46 47 46 47 48 49 48 87.0152 -55.4852 -164.145 -54.3602 88.5302 -163.1201 86.7246 -56.1102 -164.5789 -51.4755 68.409 -171.4755 68.8229 -171.2926 -51.1771 -171.8626 -51.978 68.1374 -39.4804 -161.8537 80.7446 -40.451 -162.8337 79.6273 -39.7148 -160.1942 82.2614 169.9059 -69.3609 51.0795 172.305 52.6493 -65.955 170.414 -68.8267 51.5654 172.9028 53.1996 -65.362 -141.7985 -23.7289 95.4141 79.1367 -162.7937 -43.6507 79.5096 -162.475 -43.3126 -141.5395 -23.524 95.6384 -142.1066 -24.5469 94.6486 78.9358 -163.5045 -44.309 44.7306 165.7643 -74.9976 -72.7643 48.2694 167.5075 168.3046 -70.6617 48.5765 45.2345 166.2736 -74.4742 -72.1602 48.8789 168.1311 168.7944 -70.1666 49.0857 -89.0144 151.165 31.591 150.1081 30.2875 -89.2864 29.4219 -90.3987 150.0273 -88.2386 151.8808 32.3603 150.899 31.0184 -88.5021 30.3268 -89.5538 150.9257 45.7701 164.7407 -75.8436 -71.0412 47.9294 167.3451 169.5417 -71.4877 47.928 130.9799 -50.0161 -109.9475 69.0565 9.7542 -171.2417 131.0249 -50.0389 -109.9057 69.0305 9.7742 -171.2896 178.0356 -2.2902 -0.9175 178.7566 177.9835 -2.3314 -0.898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 302.2496999999998 AuxInfo=1/0/N:21,22,16,19,20,12,17,18,13,8,9,14,15,10,11,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)(20,21)/CRV:1.3,2.3,4.3,5.3/rA:49SiOOOOONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s7;s2s8;s3s9;s7;s4s12;s5s10;s6s11;s1;s5;s6;s17;s18;s19;s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678537 0.000000 1.678762 2.721085 0.000000 1.678880 2.723785 2.720376 0.000000 4.157164 2.717145 5.435875 4.635368 0.000000 4.156407 4.629757 2.717744 5.435665 7.136668 0.000000 3.280270 3.112842 3.113385 3.118961 4.948533 4.948759 0.000000 3.391525 2.482037 3.642350 3.560309 3.747557 5.312540 1.459996 0.000000 3.390744 3.552971 2.481671 3.645394 5.839213 3.747695 1.460132 2.501866 0.000000 2.702308 1.430215 3.626408 2.998001 2.388949 5.601308 2.567380 1.546775 3.528367 0.000000 2.701267 2.991030 1.430420 3.627770 5.564213 2.389018 2.567552 3.061997 1.546692 3.567881 0.000000 3.385763 3.636159 3.549108 2.482268 5.309330 5.836962 1.458871 2.499975 2.500945 3.058233 3.525567 0.000000 2.690378 3.611415 2.980292 1.425408 5.590999 5.555457 2.555827 3.515679 3.051178 3.555378 3.555912 1.536999 0.000000 3.956277 2.365745 4.918070 4.410870 1.414293 6.520101 3.863162 2.510957 4.790663 1.530424 4.730831 4.464788 5.062743 0.000000 3.955981 4.404291 2.366327 4.919409 6.967662 1.414282 3.863622 4.467496 2.511296 5.074621 1.530653 4.789668 4.722775 6.143117 0.000000 1.866847 2.916346 2.916920 2.917468 4.772546 4.769630 5.147113 5.141595 5.140926 4.160521 4.158336 5.138093 4.155658 5.065600 5.064366 0.000000 5.523891 4.031917 6.742544 6.055719 1.423840 8.193275 6.181125 4.860399 7.063180 3.685132 6.768756 6.623578 6.997758 2.350097 8.103728 5.976903 0.000000 5.523444 6.050065 4.032537 6.742456 8.521560 1.423814 6.181525 6.626228 4.860781 7.007882 3.685288 7.061936 6.762093 7.894211 2.350156 5.974726 9.529878 0.000000 6.110656 4.849093 7.492922 6.619094 2.370878 9.004862 7.317398 6.102995 8.173409 4.753651 7.747655 7.594871 7.734941 3.651430 9.063406 6.140789 1.492706 10.328477 0.000000 6.109942 6.614518 4.849682 7.491761 8.930098 2.370894 7.317608 7.597867 6.103200 7.743661 4.753719 8.171189 7.740342 8.493161 3.651438 6.137401 9.840354 1.492586 10.481782 0.000000 6.843644 5.627672 8.150400 7.560668 3.439038 9.379297 8.315393 7.095506 9.027686 5.765970 8.421297 8.688681 8.746747 4.661881 9.619159 6.612105 2.499560 10.624282 1.337639 10.599077 0.000000 6.843401 7.557167 5.628104 8.148739 9.907905 3.438923 8.315751 8.692252 7.095608 8.756462 5.765928 9.025727 8.415996 9.571412 4.661790 6.610392 10.849142 2.499385 11.377713 1.337529 11.450515 0.000000 3.809340 2.750065 3.768489 4.356448 4.031584 4.865567 2.100785 1.097706 2.568275 2.176710 2.871422 3.419204 4.356657 2.724886 4.091573 5.463258 4.978579 6.113420 6.296432 7.062600 7.148952 8.244077 0.000000 4.368811 3.393853 4.702727 4.275338 3.988709 6.346892 2.064400 1.097981 3.285560 2.153370 4.089453 2.822403 4.098918 2.685454 5.429438 6.093136 4.932777 7.622682 6.249573 8.633125 7.332529 9.750289 1.742316 0.000000 3.807884 4.349228 2.748249 3.769597 6.715277 4.031981 2.100841 3.420942 1.097676 4.369905 2.176273 2.568425 2.864302 5.736097 2.725807 5.463534 7.997644 4.979690 9.045408 6.297087 9.925143 7.149386 3.634230 4.100347 0.000000 4.368317 4.268109 3.393788 4.706398 6.342313 3.988559 2.064612 2.822783 1.098092 4.109880 2.153535 3.285714 4.079135 5.152226 2.685038 6.091879 7.443560 4.932526 8.665258 6.249424 9.492412 7.332106 2.560080 3.411233 1.742486 0.000000 2.867908 2.077587 4.044998 2.576785 2.589011 6.343257 2.864188 2.201222 4.024916 1.098082 4.238104 2.802710 3.178066 2.126453 5.768392 4.225015 3.922728 7.755158 4.804340 8.503407 5.940888 9.430850 3.097420 2.519903 4.673900 4.730439 0.000000 2.865836 2.568422 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4.039656 4.174173 1.110544 2.210240 5.376616 5.134273 5.892809 7.566330 7.559372 8.426245 8.815261 9.634673 9.965149 3.894055 2.968457 2.532170 2.990774 3.867761 4.752576 1.794339 0.000000 3.714270 4.610930 4.650148 2.073581 6.578147 7.350754 3.406616 4.522594 4.198504 4.679577 5.120164 2.191913 1.104708 6.178122 6.068421 4.862819 8.048770 8.383067 8.644371 9.689454 9.653278 10.618126 5.436743 4.800103 3.763140 4.992504 4.218678 5.894663 2.441629 2.632210 0.000000 3.267373 4.575482 3.502107 2.104405 7.090411 5.836121 2.844840 4.285087 3.003453 4.834107 3.813167 2.198969 1.111301 6.349009 4.480811 4.563375 8.515910 6.743793 9.364960 8.116860 10.385280 9.046515 4.920616 4.749143 2.284441 3.880197 4.779160 4.769458 3.092697 2.490406 1.792812 0.000000 4.896857 3.356763 5.558238 5.798895 2.116997 7.055112 4.065041 2.612214 5.020155 2.192328 5.304312 4.852213 6.019957 1.116269 6.718257 6.149196 2.770961 8.517827 4.061492 9.027530 5.273293 10.121327 2.634123 2.587716 6.002708 5.001197 2.710321 4.685236 4.389849 5.417097 6.638732 6.764156 0.000000 4.108597 2.472410 4.744832 5.411171 2.135308 6.306189 4.186975 3.029291 5.035464 2.156496 4.809211 5.221343 6.031594 1.110368 6.202801 4.945354 2.651175 7.753436 4.084487 8.136784 4.994455 9.080337 2.815240 3.610309 6.030250 5.286053 3.012765 4.113473 4.929161 6.020706 6.764360 6.719810 1.811845 0.000000 4.903295 5.780733 3.359015 5.565561 8.277455 2.117104 4.066610 4.843886 2.615219 6.018161 2.191574 5.035553 5.309621 6.927444 1.116414 6.160527 9.300324 2.764925 10.637495 4.062681 11.646782 5.269487 4.376897 5.416762 2.650939 2.582810 6.756312 2.704700 6.011478 5.033027 6.338363 4.716336 7.003708 6.748827 0.000000 4.119840 5.406644 2.476264 4.740497 8.310133 2.134658 4.184435 5.219019 3.022227 6.041815 2.156117 5.037223 4.799618 7.107559 1.110571 4.968585 9.396257 2.651996 10.646969 4.082825 11.541819 4.986540 4.935203 6.019678 2.808000 3.598635 6.716369 3.016287 6.024683 5.299903 5.811267 4.127208 7.456956 6.865946 1.811891 0.000000 2.488113 2.934546 3.094335 3.793010 5.508390 5.447773 4.811137 5.106440 5.276459 4.383270 4.390028 5.583610 5.138556 5.057482 5.323293 1.102746 6.355339 6.509064 7.240801 7.096207 7.684034 7.573485 5.151194 6.177014 5.682099 6.216271 4.895526 4.476277 5.772669 6.616302 5.859947 5.483260 6.052350 4.604949 6.357879 5.240007 0.000000 2.488198 3.085887 3.795064 2.939031 5.459664 6.673701 4.813468 5.274986 5.589353 4.390301 5.146092 5.107358 4.385400 5.317345 6.198836 1.102763 6.505406 7.746508 7.115985 8.545130 7.587709 9.078739 5.678330 6.215829 5.800206 6.615472 4.487725 5.460101 5.131563 6.182179 4.817906 4.912888 6.351826 5.215643 7.130918 5.970000 1.790717 0.000000 2.490768 3.792330 2.939908 3.086522 6.684716 5.502715 4.817086 5.589176 5.116497 5.148293 4.389611 5.279045 4.389875 6.192346 5.073381 1.102809 7.742894 6.365102 8.563479 7.224572 9.096096 7.663623 5.797556 6.616374 5.163818 6.186704 5.474151 4.892149 5.663102 6.228962 5.023341 4.505524 7.120360 5.947773 6.074983 4.636922 1.790722 1.791746 0.000000 6.644994 4.895523 7.528119 7.583558 2.120686 9.057512 6.386270 5.015737 7.424623 4.092633 7.513621 7.046954 8.044583 2.633588 8.924287 7.403992 1.116630 10.501771 2.161206 10.802036 3.194328 11.761671 5.033369 5.007796 8.395501 7.478521 4.307016 6.813672 6.391768 7.703335 8.524971 8.907778 2.500068 2.872411 9.327085 9.632846 7.106589 7.370231 8.480566 0.000000 6.035320 4.316673 6.977400 7.156530 2.131770 8.642613 6.446889 5.280051 7.466061 4.062712 7.251052 7.212315 7.920898 2.755089 8.638718 6.365791 1.110942 10.048367 2.171102 10.277542 2.681979 11.085656 5.252111 5.630249 8.409164 7.738761 4.399614 6.573961 6.648325 8.055485 8.447361 8.764551 3.260552 2.504440 9.238135 9.238882 5.904140 6.285685 7.448335 1.802781 0.000000 6.650045 7.563277 4.898189 7.529599 10.121188 2.119986 6.383671 7.035949 5.014723 8.036867 4.091562 7.434384 7.514691 8.756063 2.634979 7.416977 10.969987 1.116659 12.373038 2.161531 13.247631 3.193484 6.379172 7.700647 5.043066 5.000235 8.894113 4.303773 8.396688 7.504910 8.544105 6.842059 8.883806 8.323579 2.494385 2.882576 7.379056 8.493652 7.131563 10.998093 10.702429 0.000000 6.043573 7.153898 4.319822 6.965515 9.964521 2.131888 6.443014 7.213212 5.272465 7.930146 4.062964 7.463888 7.234106 8.721972 2.748550 6.386736 10.831236 1.111106 12.164513 2.170614 12.920635 2.679489 6.660048 8.060441 5.241519 5.619707 8.760666 4.410558 8.399504 7.748554 8.241726 6.578994 9.070750 8.212576 3.245698 2.497719 6.312867 7.469519 5.929382 11.034026 10.462076 1.802844 0.000000 7.304919 5.670698 8.633989 7.768146 2.656320 10.782894 7.280518 6.162444 8.604902 4.938948 8.903711 7.466321 8.246324 4.016091 10.415718 7.855834 2.209027 12.247392 1.098799 12.732879 2.134190 13.659633 6.601302 6.070204 9.388286 8.842310 4.552559 8.457660 6.545772 8.170240 8.405111 9.279503 4.209360 4.614142 10.869539 10.933206 7.776242 7.455544 8.942155 2.625154 3.120195 12.759698 12.617712 0.000000 7.287631 7.733245 5.660021 8.617346 9.874547 2.658513 7.285017 7.471079 6.177214 8.233002 4.943056 8.617890 8.893448 8.522157 4.021153 7.824136 10.399822 2.209328 11.864311 1.098717 12.587180 2.134675 6.555680 8.194922 6.620737 6.095957 9.262210 4.561551 9.390141 8.877854 9.989870 8.478761 8.628545 7.822495 4.219378 4.617026 7.416496 8.909326 7.748250 10.351502 9.934899 2.625774 3.120124 12.430887 0.000000 8.728966 7.132399 10.079778 9.332497 4.440979 12.203202 9.230224 8.181601 10.515244 6.796742 10.550308 9.513792 10.073312 5.804682 12.023189 8.792689 3.530270 13.620374 2.142181 13.943131 1.095446 14.705725 8.500872 8.286464 11.310374 10.859007 6.533971 10.052255 8.646954 10.337680 10.231019 11.099193 6.198782 6.033117 12.623160 12.487715 8.523476 8.271677 9.864430 4.121434 3.773990 14.275741 13.925561 2.485440 13.665909 0.000000 7.929403 6.307261 9.086994 8.847507 3.937998 10.949759 8.622124 7.550652 9.760241 6.177911 9.555245 9.174571 9.718678 5.047036 10.953185 7.879248 2.801681 12.322328 2.145751 12.506601 1.097131 13.198009 7.665348 7.838557 10.629309 10.113535 6.213554 8.953585 8.465826 10.061149 10.062756 10.654343 5.545416 4.945358 11.617489 11.456315 7.413812 7.517463 8.946976 3.477068 2.492025 13.044067 12.648209 3.119695 12.209254 1.866926 0.000000 8.713349 9.312098 7.121342 10.051141 11.599310 4.442810 9.232441 9.526264 8.189137 10.073021 6.800346 10.518619 10.526326 10.363706 5.803690 8.764069 12.052575 3.529696 13.458361 2.142484 14.008660 1.095422 8.673184 10.366609 8.505006 8.304662 11.089267 6.552021 11.303551 10.882097 11.591920 10.055557 10.633333 9.549753 6.199116 6.026128 8.244331 9.835179 8.490112 12.131081 11.430960 4.121104 3.771613 14.131376 2.486784 15.073598 13.492187 0.000000 7.923029 8.839393 6.299349 9.057795 11.472708 3.936540 8.617137 9.181252 7.545213 9.725508 6.176768 9.753249 9.525142 10.272838 5.038755 7.874790 12.118535 2.798986 13.469290 2.145255 14.058053 1.097207 8.488334 10.076666 7.653174 7.837598 10.647403 6.229028 10.613791 10.121197 10.537090 8.945938 10.652861 9.559518 5.533373 4.931447 7.522093 8.943308 7.404677 12.319000 11.560019 3.474437 2.487361 14.074228 3.119706 15.088868 13.610985 1.867186 0.000000 0.3338478 0.1117531 0.0975573 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= 266 266 266 266 267 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 89795 LenC2= 14885 LenP2D= 44690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.75D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 259 259 260 260 261 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1306.17748731360 -1306.30468222330 -0.127194909699 -1306.61432125319 -0.309639029894 -1306.63758115673 -0.023259903535 -1306.64425761402 -0.006676457292 -1306.64462393305 -0.000366319027 -1306.64467528126 -0.000051348216 -1306.64467988658 -0.000004605316 -1306.64472856524 -0.000048678660 -1306.64472959935 -0.000001034113 -1306.64472938955 0.000000209797 -1306.64472978733 -0.000000397777 -1306.64472979577 -0.000000008437 -1306.64472979635 -0.000000000578 -1306.64472979650 -0.000000000154 -1306.64472979645 0.000000000048 -1306.64472980 16 1.302285662822e+03 -7.357527201550e+03 2.603637123215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37596908e-01 -7.89853479e-01 1.22104673e+00 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 14 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000933385 0.030778587 -0.027016077 0.000655706 0.009580140 0.009846900 -0.012957761 -0.004369429 -0.004855946 0.010559025 -0.004262744 -0.013527440 -0.001412133 -0.002242129 -0.030354829 0.020398110 0.021530286 -0.007189907 -0.000116032 0.013611922 -0.011485533 0.005295343 -0.007576363 0.002035729 0.001570130 0.000304352 0.009546147 0.016661678 0.005844377 0.019575736 -0.024564098 -0.003218742 0.011197580 -0.005764515 -0.006983276 0.001220945 0.003508896 -0.025164612 -0.006558899 -0.012317245 -0.007968652 0.002931128 0.009653093 -0.011753687 -0.000774030 0.000180169 -0.002711863 0.002062224 0.010486389 0.008525610 -0.001167674 -0.009770314 0.009215266 -0.000267135 0.000093718 -0.006185425 -0.000220037 0.004014428 -0.001203544 0.004697009 0.002672146 0.010855960 -0.000788106 -0.007557551 0.004992291 -0.006771608 -0.004120676 0.004626905 0.001522003 0.010593229 -0.003116598 0.003633015 -0.001568202 -0.002644258 -0.005753823 -0.005591496 0.002919829 0.009683289 -0.000117723 -0.006739058 -0.004989306 0.007417065 0.002229309 0.003460275 0.005634890 0.002462283 0.000561511 -0.004684553 -0.010454217 -0.002833373 0.003027795 -0.006135640 -0.003845783 -0.007699842 0.003617478 0.004902565 0.004878938 -0.009844044 0.007998074 -0.006830593 0.003480192 0.009992530 -0.001284267 -0.005365699 0.012421334 -0.004935469 -0.010948269 -0.004187021 -0.001783965 0.004773681 0.003156931 0.005906773 -0.000050235 -0.001693313 -0.004371830 -0.001895756 -0.004090764 0.008448175 -0.007926904 0.008816239 -0.001044331 0.008214232 0.008316287 -0.004662144 -0.003327481 0.013369856 -0.009617354 -0.004877836 -0.004556217 0.001022475 -0.007419944 -0.004971676 0.007051067 0.002550517 0.004856443 0.003653832 0.006014862 -0.004151640 -0.003539366 0.005983017 0.004967921 -0.003008157 0.006726211 -0.003354555 -0.004996833 -0.004450904 -0.005366976 0.030778587 0.008607284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1306.68463470096 -1306.68464756495 -0.000012863991 -1306.68464738731 0.000000177639 -1306.68464764031 -0.000000253003 -1306.68464764494 -0.000000004628 -1306.68464764682 -0.000000001878 -1306.68464764693 -0.000000000110 -1306.68464764689 0.000000000036 -1306.68464765 8 1.300654732547e+03 -7.209379277522e+03 2.530469348184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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0.07676 0.01250 0.00076 0.00249 0.00364 0.00582 -0.00467 0.00115 -0.00078 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74954 1.22058 0.89676 1.08421 0.82216 0.15668 1.96989 1.97206 1.97409 0.01329 0.01200 0.01066 0.36158 0.39416 0.42781 0.14639 0.14057 0.14027 1.13230 0.85956 0.92397 0.95044 1.13751 1.18781 1.11366 0.40747 0.46902 0.38097 1.13230 0.85956 0.92426 0.94998 1.14999 1.26497 1.02304 0.44112 0.51386 0.30147 1.13230 0.85958 0.92638 0.93095 1.27166 0.98618 1.18004 0.51727 0.26370 0.46200 1.13242 0.85933 0.94711 0.92238 1.00768 1.15167 1.24275 0.23138 0.35762 0.41789 1.13242 0.85933 0.94713 0.92254 1.00344 1.05578 1.34283 0.24216 0.29519 0.46877 1.15935 0.83098 0.81404 0.75110 0.91813 1.00922 1.09464 0.09453 0.22543 0.36009 1.17434 0.81416 0.73237 0.64210 0.86647 0.89858 0.86689 0.11291 0.18604 0.13730 1.17434 0.81416 0.73263 0.63976 0.78272 0.91720 0.93116 0.07285 0.12819 0.24045 1.17443 0.81403 0.74529 0.52229 0.87997 0.87574 0.79329 0.02705 0.10054 0.03300 1.17443 0.81403 0.74527 0.52040 0.89057 0.90396 0.75447 0.06097 0.08406 0.01141 1.17435 0.81418 0.73544 0.62042 0.93081 0.81319 0.88621 0.20265 0.10557 0.08637 1.17442 0.81422 0.74450 0.59440 0.94832 0.78714 0.84628 0.17520 0.09087 0.10206 1.17441 0.81412 0.74435 0.62585 0.76086 0.93888 0.89128 0.05277 0.14734 0.14574 1.17441 0.81412 0.74407 0.62639 0.88934 0.74716 0.95447 0.08701 0.05884 0.19964 1.17412 0.81442 0.70765 0.81116 0.91960 0.92407 0.92759 0.23760 0.26249 0.28114 1.17441 0.81418 0.74765 0.63456 0.85760 0.81910 0.91743 0.07234 0.11622 0.14648 1.17441 0.81418 0.74762 0.63439 0.71578 0.92526 0.95301 0.05139 0.10004 0.18335 1.17449 0.81415 0.76623 0.43827 0.87058 0.92839 0.77319 0.02967 0.08152 0.17948 1.17449 0.81415 0.76615 0.43857 0.81470 0.86686 0.89077 0.15444 0.01101 0.12569 1.17447 0.81431 0.75796 0.57334 0.91766 0.91436 0.77321 0.22192 0.15928 0.25242 1.17447 0.81431 0.75801 0.57332 0.81503 0.89991 0.89019 0.21821 0.20796 0.20691 0.51479 0.25368 0.51289 0.26107 0.51468 0.25690 0.51288 0.26184 0.51323 0.26896 0.51346 0.27012 0.51538 0.24769 0.51240 0.27024 0.51459 0.26209 0.51609 0.29519 0.51467 0.30167 0.50962 0.27632 0.51451 0.30308 0.50978 0.27856 0.50268 0.24870 0.50259 0.24795 0.50301 0.25235 0.51176 0.30594 0.51323 0.27960 0.51176 0.30585 0.51326 0.28053 0.51319 0.25630 0.51321 0.25609 0.51282 0.26844 0.51247 0.26906 0.51280 0.26813 0.51245 0.26936 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 46 47 48 49 Si O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.507309 -0.562712 -0.560541 -0.530055 -0.270233 -0.269589 -0.257511 -0.431148 -0.433462 0.034378 0.040431 -0.369191 -0.277399 -0.295603 -0.295446 -1.059842 -0.299971 -0.299429 -0.055989 -0.056838 -0.558914 -0.558318 0.231532 0.226039 0.228416 0.225282 0.217808 0.216417 0.236931 0.217364 0.223321 0.188712 0.183666 0.214058 0.182406 0.211652 0.248617 0.249461 0.244646 0.182299 0.207176 0.182389 0.206210 0.230514 0.230702 0.218733 0.218468 0.219070 0.218183 0.00000 -5.03452919e-01 -1.37173743e+00 2.19247675e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2796 -3.4866 5.5727 6.6970 -129.1955 -125.6067 -144.7525 5.9154 5.1440 -2.6275 3.9894 7.5782 -11.5676 5.9154 5.1440 -2.6275 -36.5660 -20.6604 65.5688 7.4445 18.5223 14.7257 -6.6489 11.8006 17.4975 -0.6011 -10404.5709 -2598.8751 -1641.7173 -34.2562 190.8187 -58.4158 -234.7028 150.0731 -317.5162 -2107.8575 -2135.3400 -753.6920 -143.5036 -2.9933 -37.0800 0 -1306.6846476 4.884E-9 7.847E-6 2.9660236,5.6342133,-8.600237,4.3979685,3.8244522,-1.9535122 C01 [X(C15H27N1O5Si1)] -0.5034529 -1.3717374 2.1924767 @ 0.000007001 0.000013377 0.000003859 -0.000019526 -0.000023214 -0.000009526 0.000027579 -0.000002056 -0.000014263 -0.000011051 0.000007106 0.000024206 0.000015065 0.000005358 0.000008373 -0.000016842 0.000015984 0.000013002 -0.000000937 0.000004216 -0.000011184 -0.000012964 -0.000007999 0.000002664 -0.000000490 -0.000009547 0.000003741 0.000014020 0.000016406 -0.000001853 -0.000019180 0.000003791 0.000016924 0.000001927 -0.000001964 0.000021754 -0.000002590 0.000014873 -0.000019318 -0.000013021 -0.000004821 -0.000011027 0.000019555 -0.000015558 -0.000018879 -0.000004847 -0.000002760 0.000001085 -0.000005285 -0.000011190 -0.000006906 0.000013312 -0.000000715 -0.000008406 0.000003189 0.000004307 -0.000005939 0.000001353 0.000005940 -0.000002572 -0.000000919 -0.000007387 0.000001446 0.000005967 0.000000884 0.000000828 0.000002410 -0.000000523 -0.000000668 -0.000000776 0.000001839 0.000001616 -0.000003074 0.000002541 0.000001615 -0.000001201 -0.000001523 0.000000096 -0.000001938 -0.000000429 0.000001692 -0.000000620 -0.000000818 -0.000001873 -0.000004091 -0.000002433 -0.000003040 -0.000000426 -0.000001750 0.000000352 -0.000000222 -0.000003704 0.000004015 0.000001503 -0.000003106 0.000000732 0.000001559 -0.000000664 -0.000000079 0.000003151 -0.000000547 0.000001855 0.000002613 0.000003769 0.000003841 -0.000004005 0.000002415 0.000004873 -0.000001817 -0.000000894 -0.000002255 0.000003545 -0.000000172 0.000003028 0.000003828 -0.000002689 -0.000002480 0.000001223 -0.000000146 0.000000115 -0.000000931 -0.000000571 0.000001571 -0.000001013 0.000002523 0.000001716 -0.000002189 0.000000147 0.000000890 -0.000001464 -0.000002746 0.000000069 -0.000000308 0.000001672 -0.000000869 0.000000901 -0.000001778 -0.000000967 0.000002332 -0.000000821 -0.000000826 -0.000000024 0.000002404 -0.000002577 -0.000000283 0.000002970 -0.000000451 302.2496999999998 AuxInfo=1/0/N:21,22,16,19,20,12,17,18,13,8,9,14,15,10,11,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)(20,21)/CRV:1.3,2.3,4.3,5.3/rA:49SiOOOOONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s7;s2s8;s3s9;s7;s4s12;s5s10;s6s11;s1;s5;s6;s17;s18;s19;s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000154228 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H27NO5Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2496999999998 0 1 AuxInfo=1/0/N:21,22,16,19,20,12,17,18,13,8,9,14,15,10,11,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)(20,21)/CRV:1.3,2.3,4.3,5.3/rA:49SiOOOOONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s7;s2s8;s3s9;s7;s4s12;s5s10;s6s11;s1;s5;s6;s17;s18;s19;s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5867.inp" -scrdir="/scratch/" chk=000154228-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154228 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 28 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000248 0.000059 0.088278 0.024708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.858142e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2071.5705342002 282 648 282 89 89 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 49 49 49 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 0 0 0 0 302.2496999999998 AuxInfo=1/0/N:21,22,16,19,20,12,17,18,13,8,9,14,15,10,11,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)(20,21)/CRV:1.3,2.3,4.3,5.3/rA:49SiOOOOONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s7;s2s8;s3s9;s7;s4s12;s5s10;s6s11;s1;s5;s6;s17;s18;s19;s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.760409 0.000000 1.762982 2.997040 0.000000 1.763668 2.999987 2.985247 0.000000 4.846253 3.130916 6.030593 5.603442 0.000000 4.838164 5.580256 3.123981 6.017041 8.134961 0.000000 2.437473 2.711584 2.712108 2.723512 4.868530 4.867709 0.000000 3.116429 2.447797 3.544705 3.779733 3.744875 5.362548 1.483846 0.000000 3.117739 3.766136 2.447461 3.547445 6.110676 3.749229 1.483584 2.508136 0.000000 2.845237 1.450489 3.882949 3.628221 2.420410 6.155016 2.463414 1.552887 3.726256 0.000000 2.843458 3.611021 1.450620 3.877573 6.274378 2.421414 2.460781 3.169269 1.552820 4.030724 0.000000 3.113328 3.536577 3.763861 2.455058 5.361705 6.115507 1.486729 2.510572 2.514147 3.169912 3.727811 0.000000 2.832273 3.867358 3.591667 1.447992 6.158895 6.260079 2.452809 3.718714 3.159237 4.027922 4.016012 1.547277 0.000000 4.111412 2.432973 4.976362 5.101594 1.464953 6.809208 3.817134 2.550066 4.889519 1.530089 5.003933 4.617033 5.556819 0.000000 4.114310 5.085788 2.432843 4.973085 7.778791 1.464735 3.816065 4.613522 2.549863 5.558532 1.529626 4.896152 4.996673 6.479483 0.000000 1.880904 2.814758 2.819451 2.815953 5.603994 5.593613 4.318372 4.859462 4.862637 4.214599 4.214845 4.858448 4.209487 5.175882 5.183545 0.000000 6.087083 4.332509 7.142057 6.998513 1.473519 8.954906 6.186638 4.954910 7.319571 3.753678 7.338912 6.789285 7.609779 2.437801 8.790163 6.646685 0.000000 6.086888 6.981763 4.331018 7.132120 9.598564 1.473493 6.184794 6.787429 4.954760 7.608273 3.754176 7.324193 7.327962 8.280483 2.436268 6.650406 10.401087 0.000000 7.063544 5.371617 8.314447 7.749663 2.411206 10.345033 7.268664 6.124876 8.520054 4.826829 8.628364 7.645424 8.373710 3.735396 10.112303 7.462913 1.506529 11.791980 0.000000 7.052433 7.725494 5.363347 8.295779 10.127458 2.412356 7.269557 7.649695 6.131513 8.368471 4.829144 8.526295 8.612829 8.813062 3.735866 7.444858 10.748758 1.506482 12.175837 0.000000 7.893651 6.248188 9.158232 8.635732 3.565447 11.174443 8.388454 7.301011 9.617878 5.930698 9.587805 8.795492 9.396685 4.851753 11.043002 8.009686 2.532873 12.588580 1.355205 12.881729 0.000000 7.882570 8.618737 6.239040 9.132184 11.073922 3.566096 8.387923 8.803900 7.303860 9.397775 5.932478 9.618546 9.564099 9.824666 4.848653 7.992299 11.645188 2.531790 13.041638 1.355195 13.651128 0.000000 3.471615 2.797838 3.445140 4.487465 4.104550 4.668463 2.108418 1.105709 2.528533 2.180313 2.798283 3.417861 4.527019 2.696658 4.151912 5.100845 5.090483 6.111147 6.420887 6.835457 7.542612 8.015295 0.000000 4.126453 3.408024 4.572127 4.498863 3.954097 6.185629 2.163146 1.110357 3.092204 2.207667 4.045075 2.704840 4.156895 2.904128 5.379849 5.887587 5.115560 7.573712 6.194573 8.445226 7.464602 9.656321 1.794211 0.000000 3.472468 4.475590 2.792887 3.442493 6.954054 4.111067 2.107903 3.414299 1.105845 4.536999 2.180856 2.534168 2.788280 5.829428 2.701712 5.105847 8.235590 5.093437 9.360850 6.428966 10.454592 7.542203 3.603071 3.891055 0.000000 4.127830 4.484209 3.409462 4.577154 6.418304 3.962936 2.163241 2.701453 1.110491 4.160780 2.209013 3.100084 4.037031 5.112870 2.901439 5.890100 7.538640 5.115050 8.789691 6.208028 9.946604 7.474841 2.511804 2.974062 1.794687 0.000000 3.259736 2.096831 4.572913 3.522016 2.416896 7.077689 2.841861 2.196521 4.281276 1.111051 4.824942 2.999211 3.811735 2.144507 6.340689 4.550285 3.882668 8.505307 4.655297 9.351871 5.797910 10.375668 3.093863 2.480752 4.917419 4.746137 0.000000 3.249036 3.492281 2.097935 4.563861 5.821293 2.424786 2.832542 2.991916 2.194793 3.799121 1.111247 4.276573 4.804933 4.460805 2.145267 4.539894 6.727984 3.889028 8.103829 4.666463 9.044123 5.813665 2.277078 3.871697 3.093994 2.483129 4.758909 0.000000 3.450538 3.418346 4.461742 2.791214 4.658894 6.948996 2.105626 2.528432 3.416632 2.787985 4.529730 1.103852 2.173393 4.150483 5.827808 5.080091 6.106611 8.231224 6.822448 9.356922 7.993572 10.445612 3.603316 2.521739 3.605959 3.900141 2.272388 4.902834 0.000000 4.129255 4.564535 4.491686 3.418600 6.173133 6.440140 2.167632 3.090506 2.717566 4.039656 4.174173 1.110543 2.210239 5.376616 5.134273 5.892808 7.566330 7.559371 8.426245 8.815261 9.634673 9.965148 3.894055 2.968458 2.532170 2.990774 3.867761 4.752576 1.794339 0.000000 3.714270 4.610930 4.650148 2.073582 6.578147 7.350754 3.406616 4.522594 4.198504 4.679576 5.120164 2.191912 1.104708 6.178121 6.068421 4.862819 8.048769 8.383067 8.644370 9.689454 9.653277 10.618126 5.436742 4.800102 3.763140 4.992503 4.218678 5.894663 2.441629 2.632209 0.000000 3.267373 4.575482 3.502107 2.104406 7.090412 5.836121 2.844840 4.285087 3.003453 4.834107 3.813168 2.198970 1.111301 6.349009 4.480811 4.563375 8.515910 6.743793 9.364960 8.116860 10.385280 9.046515 4.920616 4.749143 2.284441 3.880197 4.779160 4.769458 3.092698 2.490406 1.792812 0.000000 4.896857 3.356763 5.558238 5.798894 2.116997 7.055111 4.065041 2.612214 5.020155 2.192327 5.304312 4.852213 6.019957 1.116270 6.718257 6.149196 2.770961 8.517827 4.061492 9.027529 5.273292 10.121327 2.634123 2.587716 6.002708 5.001197 2.710321 4.685235 4.389848 5.417097 6.638731 6.764156 0.000000 4.108597 2.472410 4.744832 5.411170 2.135308 6.306188 4.186975 3.029291 5.035464 2.156496 4.809211 5.221343 6.031594 1.110368 6.202800 4.945353 2.651175 7.753436 4.084487 8.136783 4.994455 9.080336 2.815240 3.610309 6.030250 5.286052 3.012765 4.113472 4.929161 6.020706 6.764359 6.719811 1.811845 0.000000 4.903295 5.780733 3.359014 5.565561 8.277455 2.117104 4.066610 4.843885 2.615219 6.018161 2.191573 5.035553 5.309621 6.927444 1.116414 6.160527 9.300324 2.764926 10.637495 4.062681 11.646782 5.269487 4.376897 5.416762 2.650938 2.582810 6.756311 2.704700 6.011478 5.033027 6.338363 4.716335 7.003708 6.748826 0.000000 4.119840 5.406645 2.476264 4.740497 8.310133 2.134659 4.184435 5.219018 3.022227 6.041816 2.156117 5.037223 4.799619 7.107559 1.110572 4.968585 9.396257 2.651996 10.646969 4.082825 11.541819 4.986540 4.935203 6.019678 2.808000 3.598635 6.716369 3.016288 6.024683 5.299902 5.811267 4.127207 7.456956 6.865946 1.811890 0.000000 2.488113 2.934546 3.094335 3.793010 5.508391 5.447773 4.811137 5.106440 5.276459 4.383271 4.390028 5.583611 5.138557 5.057482 5.323292 1.102746 6.355340 6.509064 7.240801 7.096207 7.684034 7.573485 5.151194 6.177014 5.682099 6.216271 4.895526 4.476278 5.772669 6.616302 5.859948 5.483260 6.052350 4.604949 6.357879 5.240007 0.000000 2.488197 3.085886 3.795064 2.939030 5.459664 6.673701 4.813468 5.274986 5.589353 4.390301 5.146092 5.107359 4.385401 5.317344 6.198836 1.102762 6.505406 7.746508 7.115985 8.545130 7.587709 9.078738 5.678329 6.215829 5.800206 6.615471 4.487724 5.460101 5.131563 6.182179 4.817907 4.912888 6.351825 5.215642 7.130917 5.970000 1.790717 0.000000 2.490767 3.792330 2.939908 3.086522 6.684716 5.502715 4.817085 5.589175 5.116497 5.148294 4.389611 5.279046 4.389875 6.192345 5.073380 1.102810 7.742894 6.365101 8.563479 7.224572 9.096096 7.663622 5.797556 6.616373 5.163818 6.186703 5.474150 4.892149 5.663102 6.228961 5.023341 4.505524 7.120359 5.947772 6.074982 4.636921 1.790722 1.791746 0.000000 6.644994 4.895523 7.528120 7.583558 2.120686 9.057511 6.386270 5.015737 7.424623 4.092633 7.513621 7.046954 8.044583 2.633589 8.924287 7.403992 1.116630 10.501771 2.161207 10.802036 3.194328 11.761671 5.033369 5.007796 8.395501 7.478521 4.307017 6.813672 6.391768 7.703336 8.524971 8.907779 2.500068 2.872411 9.327085 9.632846 7.106590 7.370231 8.480566 0.000000 6.035320 4.316673 6.977400 7.156529 2.131769 8.642613 6.446889 5.280051 7.466061 4.062712 7.251053 7.212316 7.920899 2.755089 8.638718 6.365791 1.110941 10.048367 2.171101 10.277542 2.681978 11.085657 5.252111 5.630249 8.409164 7.738761 4.399614 6.573961 6.648324 8.055485 8.447360 8.764551 3.260551 2.504440 9.238135 9.238883 5.904141 6.285685 7.448336 1.802781 0.000000 6.650045 7.563277 4.898188 7.529599 10.121188 2.119986 6.383670 7.035948 5.014723 8.036867 4.091561 7.434383 7.514690 8.756063 2.634979 7.416977 10.969987 1.116659 12.373037 2.161531 13.247630 3.193484 6.379171 7.700647 5.043065 5.000234 8.894112 4.303773 8.396687 7.504909 8.544105 6.842058 8.883806 8.323578 2.494385 2.882575 7.379056 8.493651 7.131562 10.998093 10.702429 0.000000 6.043572 7.153898 4.319822 6.965515 9.964521 2.131889 6.443014 7.213212 5.272466 7.930147 4.062964 7.463889 7.234107 8.721972 2.748551 6.386737 10.831236 1.111106 12.164513 2.170614 12.920635 2.679489 6.660048 8.060441 5.241520 5.619706 8.760665 4.410558 8.399505 7.748553 8.241726 6.578994 9.070750 8.212576 3.245699 2.497720 6.312867 7.469519 5.929382 11.034026 10.462076 1.802844 0.000000 7.304919 5.670698 8.633990 7.768146 2.656320 10.782894 7.280518 6.162444 8.604903 4.938948 8.903712 7.466322 8.246325 4.016091 10.415718 7.855834 2.209028 12.247393 1.098799 12.732880 2.134190 13.659634 6.601302 6.070204 9.388286 8.842310 4.552559 8.457660 6.545771 8.170240 8.405111 9.279504 4.209360 4.614142 10.869539 10.933207 7.776243 7.455544 8.942156 2.625155 3.120195 12.759698 12.617712 0.000000 7.287631 7.733246 5.660021 8.617346 9.874548 2.658513 7.285017 7.471079 6.177214 8.233002 4.943056 8.617891 8.893448 8.522157 4.021153 7.824137 10.399822 2.209328 11.864312 1.098717 12.587180 2.134674 6.555681 8.194922 6.620737 6.095956 9.262210 4.561551 9.390142 8.877854 9.989870 8.478761 8.628545 7.822495 4.219378 4.617026 7.416496 8.909325 7.748250 10.351502 9.934900 2.625774 3.120124 12.430888 0.000000 8.728965 7.132399 10.079778 9.332496 4.440978 12.203201 9.230224 8.181601 10.515244 6.796742 10.550308 9.513792 10.073312 5.804682 12.023189 8.792688 3.530270 13.620374 2.142180 13.943131 1.095446 14.705724 8.500872 8.286464 11.310374 10.859007 6.533971 10.052254 8.646954 10.337680 10.231019 11.099193 6.198782 6.033117 12.623159 12.487715 8.523476 8.271676 9.864429 4.121435 3.773989 14.275740 13.925561 2.485440 13.665909 0.000000 7.929403 6.307260 9.086994 8.847506 3.937997 10.949758 8.622123 7.550651 9.760241 6.177910 9.555245 9.174571 9.718678 5.047036 10.953185 7.879247 2.801680 12.322328 2.145751 12.506601 1.097130 13.198009 7.665347 7.838557 10.629308 10.113534 6.213553 8.953584 8.465826 10.061149 10.062755 10.654343 5.545415 4.945357 11.617489 11.456315 7.413812 7.517463 8.946976 3.477067 2.492025 13.044066 12.648209 3.119695 12.209255 1.866926 0.000000 8.713349 9.312099 7.121341 10.051141 11.599310 4.442810 9.232441 9.526264 8.189137 10.073022 6.800346 10.518620 10.526326 10.363707 5.803690 8.764070 12.052575 3.529695 13.458361 2.142484 14.008660 1.095422 8.673184 10.366609 8.505006 8.304661 11.089267 6.552021 11.303551 10.882097 11.591920 10.055557 10.633334 9.549753 6.199116 6.026129 8.244332 9.835179 8.490112 12.131081 11.430961 4.121104 3.771613 14.131376 2.486783 15.073598 13.492187 0.000000 7.923029 8.839393 6.299348 9.057795 11.472708 3.936540 8.617137 9.181251 7.545213 9.725508 6.176768 9.753249 9.525142 10.272837 5.038755 7.874790 12.118535 2.798986 13.469290 2.145255 14.058052 1.097207 8.488334 10.076666 7.653174 7.837598 10.647402 6.229028 10.613791 10.121197 10.537090 8.945937 10.652860 9.559518 5.533373 4.931447 7.522092 8.943308 7.404676 12.318999 11.560019 3.474438 2.487361 14.074228 3.119706 15.088868 13.610985 1.867186 0.000000 C15H27NO5Si 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 0 0 0 0 302.2496999999998 AuxInfo=1/0/N:21,22,16,19,20,12,17,18,13,8,9,14,15,10,11,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)(20,21)/CRV:1.3,2.3,4.3,5.3/rA:49SiOOOOONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s7;s2s8;s3s9;s7;s4s12;s5s10;s6s11;s1;s5;s6;s17;s18;s19;s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338478 0.1117531 0.0975573 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= 18145 NPrTT= 89795 LenC2= 14885 LenP2D= 44690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.75D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 259 259 259 260 260 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1306.23831125743 -1306.32760880984 -0.089297552416 -1306.63596193213 -0.308353122290 -1306.66937437158 -0.033412439448 -1306.68411569388 -0.014741322302 -1306.68454011935 -0.000424425469 -1306.68456101553 -0.000020896182 -1306.68457028420 -0.000009268663 -1306.68456725084 0.000003033359 -1306.68456778390 -0.000000533061 -1306.68456773434 0.000000049555 -1306.68456796346 -0.000000229114 -1306.68456797707 -0.000000013613 -1306.68456797743 -0.000000000362 -1306.68456797758 -0.000000000153 -1306.68456797752 0.000000000068 -1306.68456798 16 1.300654968096e+03 -7.209379837939e+03 2.530469767665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 2.08D+02 4.31D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 3.75D+01 1.72D+00. 147 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.20D-01 5.52D-02. 147 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.53D-05 8.47D-04. 76 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 2.11D-09 5.18D-06. 5 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.89D-13 5.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 669 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.397 2.898 199.143 0.499 -16.681 185.168 325.605 4.079 313.667 -1.453 -33.623 315.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5003.100S Fri Sep 1 06:22:10 2017 -65.50393 -18.75978 -18.75814 -18.73827 -18.73756 -18.73710 -14.03841 -9.95569 -9.95457 -9.94859 -9.94570 -9.94508 -9.94424 -9.94409 -9.94406 -9.94355 -9.94255 -9.90753 -9.90598 -9.89690 -9.89537 -9.84373 -5.11546 -3.52745 -3.52744 -3.52397 -0.93241 -0.93032 -0.91752 -0.89264 -0.89241 -0.86040 -0.72011 -0.71807 -0.70195 -0.69886 -0.67386 -0.64435 -0.61803 -0.59793 -0.59172 -0.58257 -0.54663 -0.53610 -0.52746 -0.50243 -0.50089 -0.47451 -0.46636 -0.46170 -0.45390 -0.44309 -0.43303 -0.42868 -0.42511 -0.41584 -0.41324 -0.40004 -0.39879 -0.39335 -0.38960 -0.38225 -0.37385 -0.37050 -0.35687 -0.35472 -0.34333 -0.34006 -0.33896 -0.33015 -0.32863 -0.31813 -0.31730 -0.30977 -0.30711 -0.28162 -0.26961 -0.26830 -0.26640 -0.24564 -0.24441 -0.23389 -0.23244 -0.22291 -0.22037 -0.21837 -0.20564 -0.20068 -0.19760 -0.03198 -0.03043 0.02999 0.05692 0.06098 0.06574 0.06725 0.07210 0.07704 0.07855 0.08341 0.08939 0.09381 0.10115 0.10439 0.10642 0.11719 0.12310 0.12580 0.12724 0.12937 0.13150 0.13523 0.14309 0.14533 0.15080 0.15437 0.15545 0.16388 0.16537 0.16574 0.16843 0.17374 0.17578 0.18310 0.18445 0.18996 0.19422 0.19496 0.20044 0.20802 0.20913 0.21127 0.22158 0.22505 0.23697 0.23980 0.24500 0.25327 0.25949 0.27266 0.27360 0.27919 0.28557 0.29255 0.29765 0.29862 0.30492 0.30934 0.31207 0.31312 0.31634 0.32128 0.32645 0.32704 0.33613 0.33763 0.34652 0.34960 0.35280 0.36007 0.36135 0.36741 0.37058 0.37660 0.38866 0.39443 0.39549 0.40371 0.41262 0.41500 0.41811 0.42822 0.44827 0.45198 0.45808 0.47098 0.48749 0.49904 0.50428 0.51328 0.52675 0.52952 0.54244 0.56268 0.56883 0.57119 0.58171 0.58232 0.60194 0.60432 0.71674 0.72598 0.75247 0.75934 0.78476 0.80437 0.81877 0.82281 0.83578 0.83830 0.85932 0.86655 0.87728 0.88609 0.88825 0.89373 0.90539 0.91506 0.93075 0.93138 0.94438 0.95504 0.95655 0.96812 0.97810 0.98769 0.99911 1.01041 1.01992 1.02351 1.04148 1.05861 1.06811 1.07077 1.08724 1.09338 1.09873 1.11288 1.12294 1.13141 1.13796 1.15354 1.15499 1.16112 1.17073 1.18310 1.19634 1.20286 1.20666 1.21723 1.23619 1.25160 1.26497 1.28388 1.30016 1.34148 1.34529 1.35311 1.39385 1.44562 1.55689 1.63550 1.66412 1.77213 1.77582 1.83657 5.01320 5.02233 5.10026 5.64829 22.39025 22.39249 22.48197 22.48625 22.49780 22.55333 22.55491 22.58217 22.59945 22.60631 22.63411 22.63556 22.64705 22.68290 22.68449 31.51585 41.50874 41.51617 41.53981 41.54988 41.60916 142.96971 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 46 47 48 49 Si O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.508003 -0.562692 -0.560736 -0.530275 -0.270227 -0.269598 -0.257515 -0.431094 -0.433552 0.034170 0.040628 -0.369253 -0.277507 -0.295488 -0.295465 -1.059922 -0.300003 -0.299456 -0.056016 -0.056700 -0.558863 -0.558404 0.231501 0.226045 0.228396 0.225292 0.217822 0.216391 0.236975 0.217386 0.223363 0.188715 0.183644 0.214040 0.182378 0.211616 0.248623 0.249454 0.244639 0.182294 0.207172 0.182378 0.206203 0.230518 0.230666 0.218719 0.218461 0.219084 0.218192 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 Si O O O O O N C C C C C C C C C C C C C C C 1.508003 -0.562692 -0.560736 -0.530275 -0.270227 -0.269598 -0.257515 0.026452 0.020136 0.251992 0.257019 0.085107 0.134572 0.102197 0.098528 -0.317206 0.089463 0.089125 0.174502 0.173966 -0.121684 -0.121129 0.00000 -5.76261936e-01 4.87482754e-01 -2.52417935e+00 2.39396733e+02 2.89775450e+00 1.99142768e+02 4.98811524e-01 -1.66813002e+01 1.85167766e+02 -12.9038 -3.9482 0.0012 0.0015 0.0016 7.9984 14.0416 17.7475 28.4363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8695 16.6065 28.3262 31.4675 41.0965 45.5031 77.3934 86.0100 97.8539 105.5719 111.2361 126.3977 132.8715 134.4676 161.5241 165.6961 180.4051 206.5107 216.5980 234.9576 236.5284 255.3134 268.4598 278.9958 310.0603 328.9339 356.3539 370.7185 417.6171 428.7127 433.7628 451.3464 458.7340 468.5008 493.2930 550.3057 572.6595 597.2579 608.7824 633.9288 634.3121 663.7258 670.9806 745.2352 801.0721 870.1375 881.0634 884.5429 884.7650 888.7477 899.4385 904.5659 926.3432 928.4803 936.9285 937.8387 950.4808 951.3399 962.8167 975.3686 975.6867 1008.0063 1008.6145 1026.8904 1041.5341 1050.4461 1051.5853 1062.1731 1072.3055 1088.2454 1099.8445 1113.7063 1118.5947 1141.3786 1149.8032 1154.3557 1156.2110 1209.9309 1210.7918 1211.0583 1217.5079 1219.7383 1238.7589 1256.0207 1266.3488 1279.6352 1280.3315 1281.7013 1284.8745 1316.1515 1317.9300 1319.7535 1330.9631 1333.7135 1346.5972 1354.9240 1363.4059 1365.7702 1392.6006 1393.7519 1433.6942 1434.0419 1444.7647 1445.1916 1453.2234 1455.2885 1456.8978 1461.1590 1464.1531 1472.6782 1472.7648 1484.7158 1666.1389 1666.4535 2890.4322 2891.4364 2897.8147 2899.3264 2947.4801 2954.3338 2956.7601 2960.1057 2962.2626 2966.4369 2973.5007 2975.5131 2988.9570 2990.8338 3008.4173 3043.5113 3044.6558 3049.0666 3065.4868 3090.6852 3091.0534 3116.2725 3116.9671 3117.3737 3117.5116 3200.5791 3200.7226 4.4346 3.9027 4.3541 2.5435 2.1772 4.0218 3.4891 3.2326 3.1086 4.3248 4.0694 2.9393 1.4521 1.6400 3.6088 3.0850 4.8540 3.2674 2.8766 3.4150 3.4939 3.5540 3.2010 3.0368 3.7742 3.9182 2.8802 2.9209 2.9400 2.7803 2.5968 2.6468 3.8119 3.4712 2.8328 3.4354 2.9929 2.8915 3.1141 1.7402 1.7595 4.9431 4.4335 4.7934 3.3830 2.1436 2.2503 1.4220 1.4571 2.4082 2.4475 2.3473 2.1740 2.1458 2.0455 2.0376 1.3634 1.3622 2.5540 1.6933 1.7399 1.2665 1.2567 3.1219 3.3943 5.4950 4.1688 2.5071 4.8628 3.2603 2.5441 2.5377 2.9087 2.1122 1.7293 1.8069 1.7666 1.1556 1.2130 1.2176 1.1766 1.1403 1.2178 1.3216 1.3432 1.2772 1.2559 1.3180 1.4794 1.2013 1.2032 1.2092 1.2489 1.2938 1.2612 1.3856 1.3453 1.3646 1.4642 1.4499 1.2028 1.2006 1.0487 1.0491 1.1015 1.1070 1.0957 1.0883 1.0876 1.0838 1.0828 1.0805 4.8275 4.8028 1.0626 1.0626 1.0638 1.0637 1.0669 1.0690 1.0706 1.0763 1.0771 1.0688 1.0963 1.0961 1.0960 1.0962 1.0343 1.0972 1.0949 1.0987 1.0980 1.0603 1.0602 1.0987 1.0987 1.0945 1.0945 1.1144 1.1143 0.0005 0.0006 0.0021 0.0015 0.0022 0.0049 0.0123 0.0141 0.0175 0.0284 0.0297 0.0277 0.0151 0.0175 0.0555 0.0499 0.0931 0.0821 0.0795 0.1111 0.1152 0.1365 0.1359 0.1393 0.2138 0.2498 0.2155 0.2365 0.3021 0.3011 0.2879 0.3177 0.4726 0.4489 0.4061 0.6130 0.5783 0.6077 0.6800 0.4120 0.4171 1.2830 1.1760 1.5685 1.2791 0.9563 1.0292 0.6555 0.6720 1.1207 1.1666 1.1316 1.0992 1.0899 1.0579 1.0559 0.7257 0.7264 1.3949 0.9491 0.9759 0.7582 0.7533 1.9396 2.1694 3.5725 2.7161 1.6665 3.2944 2.2749 1.8132 1.8545 2.1444 1.6213 1.3470 1.4186 1.3914 0.9967 1.0477 1.0522 1.0276 0.9995 1.1010 1.2284 1.2691 1.2322 1.2130 1.2757 1.4390 1.2260 1.2313 1.2409 1.3035 1.3560 1.3475 1.4987 1.4733 1.4998 1.6730 1.6594 1.4567 1.4547 1.2898 1.2909 1.3706 1.3813 1.3702 1.3690 1.3737 1.3849 1.3837 1.4033 7.8957 7.8583 5.2303 5.2344 5.2630 5.2684 5.4613 5.4971 5.5146 5.5564 5.5687 5.5414 5.7110 5.7178 5.7690 5.7774 5.5155 5.9880 5.9803 6.0180 6.0794 5.9672 5.9684 6.2866 6.2894 6.2666 6.2674 6.7256 6.7261 0.1376 0.9773 0.5396 2.7680 0.6675 0.1946 0.1431 1.0115 3.2996 3.4511 7.4817 0.4738 3.3928 2.7728 4.8788 8.1487 18.8412 2.0030 6.7639 11.0282 11.9257 7.8538 11.0613 11.9169 2.0816 5.1200 1.7904 0.8209 0.1358 2.2726 2.2988 3.4003 12.7136 2.3418 9.6359 6.6810 29.5237 6.9124 6.8412 17.9577 6.7647 78.0879 91.9426 91.3515 19.5441 35.9448 28.1432 91.5541 66.1992 44.2771 26.2541 29.7593 66.2359 66.0209 6.2460 8.8111 119.5644 109.4255 27.1771 7.0353 11.1795 68.0100 44.9915 168.5252 63.4080 129.4664 64.8134 41.4938 79.2199 67.1337 58.4185 6.4989 33.9039 11.7457 5.0399 0.7676 4.9622 7.0375 1.6572 0.9009 3.5599 6.5355 6.7266 9.5240 10.3490 1.2160 0.3986 3.2105 3.6444 21.3875 42.6799 19.2023 21.0052 26.5640 1.0586 0.8647 0.6161 1.1075 0.5307 0.5474 24.0586 24.9526 7.8434 7.4034 4.4218 4.5706 7.1529 7.0883 10.0037 5.0847 5.4882 5.5060 4.0433 3.9660 26.7240 26.4301 114.3760 117.3922 49.5923 25.3537 24.8697 35.0457 29.1269 125.7788 51.1021 49.6025 45.9068 48.0464 8.6634 18.1988 52.6469 22.1548 38.5279 11.1987 11.1958 13.4047 11.3766 9.7867 9.0160 27.1144 28.2920 14 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.05 0.01 0.00 -0.05 0.03 -0.01 -0.05 0.00 0.00 -0.05 0.00 0.05 0.02 -0.01 -0.07 0.03 0.01 0.01 -0.07 0.01 0.01 -0.08 0.02 0.01 -0.05 0.00 0.01 -0.06 0.03 -0.01 -0.04 0.00 0.02 -0.07 0.00 0.02 -0.06 -0.01 0.03 -0.05 0.05 -0.01 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