Gaussian 09 GINC-KIMIK2125 CBGUSER 000079710 EM64L-G09RevD.01 11-Jun-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 256.2540999999998 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2/rA:29SiN2N2N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23138.inp" -scrdir="/scratch/" chk=000079710.chk nprocshared=8 mem=31GB #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 000079710 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 28 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 27.9769284 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 8 9 4 5 6 7 10 12 11 13 14 20 15 21 16 22 17 23 18 24 19 25 18 26 19 27 28 29 1.7554 1.7552 1.8635 1.8816 1.2449 1.2447 1.1419 1.142 1.3949 1.3949 1.3861 1.386 1.395 1.0875 1.3948 1.087 1.395 1.0874 1.3949 1.0868 1.3948 1.0861 1.3948 1.0862 1.3949 1.0861 1.3949 1.0862 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 8 1 1 1 1 10 1 1 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 9 8 9 9 4 5 10 12 12 11 13 13 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 18 26 26 19 27 27 16 28 28 17 29 29 108.3861 111.7938 111.0143 111.8858 110.9648 102.7643 114.4482 113.7915 119.9928 120.0105 119.9968 119.3483 119.3727 121.2789 120.0044 121.6596 118.3357 119.366 122.1413 118.4924 119.9988 121.7216 118.2788 119.3515 122.1829 118.4649 119.9962 120.0204 119.9834 119.9965 120.0225 119.981 119.9967 120.018 119.9853 120.0066 120.0162 119.9772 120.0071 119.9965 119.9964 120.0005 119.9968 120.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 2 3 2 3 4 5 4 5 6 7 6 7 11 10 11 10 -1 -1 -2 -2 181.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.1027 180.5173 180.4459 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 3 8 9 2 8 9 2 2 3 3 9 9 2 2 3 3 8 8 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 20 20 9 9 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 4 4 4 5 5 5 10 12 10 12 10 12 11 13 11 13 11 13 14 20 14 20 16 22 16 22 15 21 15 21 17 23 17 23 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 28 14 28 15 29 15 29 -56.2278 179.996 65.8852 -63.7191 60.0019 174.1377 -29.1153 150.8981 -150.8984 29.115 90.0002 -89.9864 -150.339 29.6807 -29.7393 150.2804 90.0029 -89.9774 -179.9738 -0.1719 0.0129 179.8147 179.9738 0.3089 -0.0129 -179.6778 -179.9675 -0.1871 0.0124 179.7928 179.9708 0.2656 -0.0091 -179.7143 -0.0074 179.9345 -179.8158 0.1262 -0.0111 179.931 -179.7995 0.1426 0.0074 -179.9106 179.6838 -0.2342 0.0045 -179.9215 179.7207 -0.2053 0.002 179.9631 -179.94 0.0211 0.0066 179.9659 -179.9355 0.0238 -0.002 -179.9631 179.9161 -0.0451 -0.0033 -179.9626 179.9227 -0.0366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8681 LenP2D= 27986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.46D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00457 0.01491 0.01692 0.01783 0.02124 0.02154 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02168 0.02173 0.02181 0.02185 0.02212 0.02233 0.02236 0.02294 0.04958 0.05107 0.06670 0.07859 0.09444 0.10844 0.11752 0.12746 0.14085 0.15984 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16008 0.16062 0.16178 0.17086 0.20887 0.21951 0.22000 0.22001 0.22006 0.22087 0.23493 0.23635 0.24979 0.24999 0.25245 0.29856 0.30117 0.35116 0.35129 0.35195 0.35219 0.35256 0.35262 0.35269 0.35270 0.35277 0.35582 0.42230 0.42412 0.42455 0.42966 0.46465 0.46474 0.46485 0.46529 0.46572 0.47011 0.47832 0.51886 0.85862 0.92651 1.40379 1.42642 RFO step: Lambda=-1.23204990D-07. 1 2 3 0.00168081 0.00000178 0.00000000 0.00000090 0.00000002 0.00000002 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 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 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 3.42169 3.42140 3.56090 3.56101 2.36378 2.36372 2.24298 2.24298 2.68442 2.68769 2.68445 2.68767 2.66942 2.07048 2.66938 2.07049 2.66921 2.07385 2.66926 2.07384 2.67264 2.07023 2.67265 2.07022 2.67334 2.07025 2.67332 2.07025 2.07092 2.07091 1.89011 1.79503 1.97507 1.97467 1.79462 2.03547 2.31043 2.31109 2.11099 2.09237 2.07956 2.11058 2.09275 2.07956 2.10090 2.08386 2.09838 2.10093 2.08399 2.09821 2.10146 2.09902 2.08269 2.10142 2.09902 2.08273 2.09599 2.09121 2.09598 2.09597 2.09125 2.09596 2.09466 2.09173 2.09680 2.09469 2.09171 2.09679 2.09379 2.09547 2.09392 2.09379 2.09550 2.09389 3.24477 3.24466 3.16996 3.17066 -1.14739 3.04147 0.83027 -1.13041 0.84753 3.05820 0.20711 -2.95968 -1.82778 1.28861 2.37911 -0.78768 -1.81500 1.30057 0.21984 -2.94778 2.39101 -0.77661 3.11562 -0.03635 -0.00096 3.13026 -3.11589 0.03123 0.00096 -3.13511 3.11451 -0.03832 -0.00125 3.12910 -3.11483 0.03250 0.00120 -3.13465 -0.00106 3.14122 -3.13219 0.01009 -0.00097 3.14114 -3.13123 0.01088 0.00106 -3.14088 3.13718 -0.00476 0.00107 -3.14079 3.13698 -0.00489 0.00309 -3.13971 -3.13919 0.00119 0.00326 -3.13972 -3.13885 0.00135 -0.00309 3.13971 3.13885 -0.00154 -0.00331 3.13967 3.13856 -0.00165 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00014 0.00015 0.00001 0.00003 0.00002 0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00003 -0.00005 0.00009 0.00008 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00000 -0.00001 0.00005 0.00006 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00010 -0.00010 -0.00009 0.00011 -0.00007 -0.00021 -0.00023 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00019 -0.00020 0.00086 0.00089 0.00096 -0.00032 -0.00022 -0.00027 0.00168 0.00132 0.00162 0.00126 0.00160 0.00123 0.00057 0.00027 0.00063 0.00033 0.00056 0.00026 -0.00038 -0.00054 -0.00002 -0.00018 0.00033 0.00043 -0.00003 0.00008 -0.00030 -0.00036 0.00000 -0.00007 0.00026 0.00032 -0.00003 0.00002 0.00003 -0.00004 0.00019 0.00012 0.00002 -0.00002 0.00008 0.00004 0.00006 0.00007 -0.00004 -0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00007 0.00005 -0.00001 -0.00001 0.00004 0.00004 -0.00005 -0.00002 -0.00006 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00006 -0.00002 -0.00002 0.00006 0.00006 0.00000 0.00003 0.00000 0.00004 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00011 -0.00005 0.00013 0.00001 0.00027 0.00020 -0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00013 -0.00034 0.00109 0.00180 0.00185 0.00186 -0.00071 -0.00070 -0.00062 0.00120 0.00078 0.00126 0.00084 0.00111 0.00069 -0.00085 -0.00110 -0.00090 -0.00114 -0.00085 -0.00110 -0.00041 -0.00051 0.00001 -0.00009 0.00044 0.00050 0.00002 0.00009 -0.00019 -0.00019 0.00006 0.00006 0.00022 0.00028 -0.00002 0.00003 -0.00008 0.00000 0.00002 0.00010 -0.00009 -0.00002 -0.00009 -0.00002 0.00002 -0.00002 -0.00004 -0.00009 0.00002 -0.00002 -0.00003 -0.00007 0.00012 0.00012 0.00004 0.00003 0.00010 0.00010 0.00002 0.00002 -0.00010 -0.00009 -0.00005 -0.00005 -0.00006 -0.00006 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00007 0.00003 0.00003 0.00004 0.00004 -0.00001 0.00004 -0.00001 0.00006 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00003 0.00016 -0.00021 -0.00014 0.00024 -0.00005 0.00006 -0.00003 0.00001 -0.00003 0.00001 0.00008 -0.00007 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00005 -0.00014 0.00089 0.00265 0.00274 0.00282 -0.00102 -0.00092 -0.00089 0.00289 0.00210 0.00289 0.00210 0.00271 0.00192 -0.00028 -0.00083 -0.00027 -0.00082 -0.00029 -0.00084 -0.00079 -0.00105 -0.00001 -0.00027 0.00076 0.00094 -0.00001 0.00017 -0.00049 -0.00056 0.00005 -0.00001 0.00049 0.00059 -0.00005 0.00006 -0.00005 -0.00003 0.00021 0.00022 -0.00007 -0.00004 -0.00001 0.00002 0.00009 0.00005 -0.00008 -0.00012 0.00007 0.00001 -0.00004 -0.00009 0.00013 0.00009 0.00011 0.00008 0.00009 0.00009 0.00006 0.00006 -0.00015 -0.00011 -0.00011 -0.00008 -0.00009 -0.00008 -0.00003 -0.00003 3.42166 3.42146 3.56088 3.56094 2.36381 2.36376 2.24302 2.24303 2.68441 2.68774 2.68444 2.68773 2.66944 2.07050 2.66941 2.07051 2.66920 2.07386 2.66925 2.07385 2.67261 2.07024 2.67263 2.07024 2.67339 2.07026 2.67338 2.07026 2.07092 2.07092 1.89008 1.79520 1.97486 1.97453 1.79486 2.03542 2.31049 2.31106 2.11100 2.09233 2.07957 2.11066 2.09268 2.07954 2.10092 2.08384 2.09837 2.10095 2.08396 2.09822 2.10143 2.09904 2.08271 2.10141 2.09903 2.08273 2.09598 2.09121 2.09599 2.09597 2.09125 2.09597 2.09468 2.09170 2.09680 2.09470 2.09168 2.09680 2.09379 2.09549 2.09390 2.09378 2.09552 2.09388 3.24481 3.24461 3.16981 3.17155 -1.14473 3.04421 0.83308 -1.13144 0.84661 3.05731 0.21000 -2.95758 -1.82490 1.29071 2.38182 -0.78576 -1.81528 1.29974 0.21957 -2.94859 2.39072 -0.77744 3.11483 -0.03740 -0.00097 3.12999 -3.11513 0.03216 0.00095 -3.13494 3.11402 -0.03888 -0.00120 3.12909 -3.11434 0.03310 0.00115 -3.13459 -0.00111 3.14119 -3.13198 0.01032 -0.00105 3.14110 -3.13124 0.01090 0.00114 -3.14082 3.13709 -0.00487 0.00114 -3.14078 3.13694 -0.00498 0.00322 -3.13962 -3.13908 0.00127 0.00335 -3.13963 -3.13879 0.00141 -0.00324 3.13960 3.13874 -0.00162 -0.00340 3.13959 3.13852 -0.00168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000023 0.005410 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.410781e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 8 9 4 5 6 7 10 12 11 13 14 20 15 21 16 22 17 23 18 24 19 25 18 26 19 27 28 29 1.8107 1.8105 1.8843 1.8844 1.2509 1.2508 1.1869 1.1869 1.4205 1.4223 1.4206 1.4223 1.4126 1.0957 1.4126 1.0957 1.4125 1.0974 1.4125 1.0974 1.4143 1.0955 1.4143 1.0955 1.4147 1.0955 1.4147 1.0955 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 8 1 1 1 1 10 1 1 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 9 8 9 9 4 5 10 12 12 11 13 13 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 18 26 26 19 27 27 16 28 28 17 29 29 108.2952 102.8479 113.1633 113.1404 102.8239 116.6239 132.3781 132.4157 120.9508 119.8838 119.15 120.9274 119.906 119.1501 120.3728 119.3963 120.2283 120.3745 119.4037 120.2186 120.4045 120.2651 119.3296 120.4025 120.265 119.3317 120.0917 119.8173 120.091 120.0905 119.8199 120.0896 120.0153 119.8471 120.1376 120.0167 119.846 120.1373 119.9655 120.0616 119.9728 119.9655 120.0635 119.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 2 3 2 4 5 4 6 7 6 11 10 11 -1 -1 -2 185.9116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.9052 181.6251 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 3 8 9 2 8 9 2 2 3 3 9 9 2 2 3 3 8 8 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 20 20 9 9 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 4 4 4 5 5 5 10 12 10 12 10 12 11 13 11 13 11 13 14 20 14 20 16 22 16 22 15 21 15 21 17 23 17 23 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 28 14 28 15 29 15 -65.7405 174.2632 47.5707 -64.768 48.5599 175.2218 11.8665 -169.5772 -104.7243 73.832 136.3131 -45.1306 -103.9916 74.5174 12.5958 -168.8952 136.9947 -44.4962 178.5119 -2.0829 -0.0549 179.3504 -178.5273 1.7891 0.055 -179.6286 178.4485 -2.1955 -0.0716 179.2843 -178.4668 1.8622 0.0688 -179.6023 -0.061 179.9786 -179.4613 0.5783 -0.0558 179.9739 -179.4064 0.6233 0.0606 -179.9591 179.7471 -0.2725 0.0614 -179.9541 179.7355 -0.28 0.1773 -179.892 -179.8624 0.0682 0.1869 -179.8926 -179.8429 0.0776 -0.177 179.8923 179.8427 -0.088 -0.1896 179.8899 179.826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2540999999998 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2/rA:29SiN2N2N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755422 0.000000 1.755196 2.847087 0.000000 2.537742 1.244892 3.152211 0.000000 2.528395 3.208411 1.244736 3.594133 0.000000 3.510230 2.386688 3.802724 1.141925 4.259976 0.000000 3.497392 3.891167 2.386604 4.297074 1.141994 4.931191 0.000000 1.863543 2.997225 2.998666 4.120294 3.321488 5.206232 3.968561 0.000000 1.881565 2.998445 2.997372 3.379064 4.117497 4.060416 5.201971 2.926173 0.000000 2.831485 3.316042 4.229343 4.538947 4.441221 5.670649 4.931611 1.394875 3.699563 0.000000 2.831594 4.214780 3.297928 4.469586 4.500528 4.991520 5.621693 3.687785 1.386072 4.674678 0.000000 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7.861468 5.380957 2.771833 5.910464 2.415813 5.910103 2.416080 6.847256 1.394788 6.846927 1.394866 7.270287 0.000000 2.977889 2.907267 4.559675 4.083812 4.816926 5.189066 5.324737 2.172724 3.754701 1.087504 4.941412 3.412459 3.735678 2.137435 5.895731 3.876932 4.929285 3.389942 5.890665 0.000000 2.974915 4.546257 2.888443 4.820950 4.027559 5.342190 5.114340 3.740850 2.169292 4.938701 1.086985 3.733409 3.410934 5.893363 2.138580 4.927379 3.876270 5.888542 3.390483 5.376638 0.000000 2.979475 4.560977 2.912103 5.428536 3.149637 6.348655 3.742147 2.173374 3.754821 3.412783 3.735035 1.087442 4.941146 3.876926 4.927728 2.136764 5.894630 3.389623 5.889040 4.330852 3.189068 0.000000 2.976126 2.891150 4.546515 3.240411 5.434096 3.901181 6.367000 3.740918 2.169506 3.732899 3.411046 4.938540 1.086812 4.926258 3.876376 5.892573 2.138217 5.887315 3.390352 3.189298 4.326775 5.376872 0.000000 4.985819 5.261819 6.320186 6.482150 6.377725 7.606730 6.658931 3.400460 5.668626 2.154410 6.569044 3.875940 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4.281647 6.849220 2.480479 8.317168 2.480664 8.316433 0.000000 5.739482 6.576939 6.575058 6.616625 7.794224 6.869316 8.922255 6.413471 3.857917 6.888066 3.400028 6.887611 3.400298 7.749974 2.154002 7.749554 2.154135 8.146526 1.086085 6.852725 4.283196 6.850761 4.283001 8.317309 2.480553 8.316370 2.480688 8.966066 0.000000 0.4033164 0.3129963 0.2335871 -14.05301 -14.05203 -9.91800 -9.91613 -9.91558 -9.91493 -9.91420 -9.91404 -9.91354 -9.91351 -9.91283 -9.91224 -9.91137 -9.90918 -5.13620 -3.54881 -3.54612 -3.54402 -1.08973 -1.08725 -0.93758 -0.92825 -0.79838 -0.79561 -0.70188 -0.69343 -0.69228 -0.68856 -0.61417 -0.56690 -0.55876 -0.55196 -0.55017 -0.53049 -0.49531 -0.48842 -0.48033 -0.47665 -0.47282 -0.46908 -0.42233 -0.41780 -0.41513 -0.41221 -0.39843 -0.39231 -0.38910 -0.38789 -0.38380 -0.36751 -0.34822 -0.34077 -0.31801 -0.31701 -0.31477 -0.29468 -0.29006 -0.25859 -0.25630 -0.25007 -0.24593 -0.24279 -0.23971 -0.23271 -0.07947 -0.06689 -0.06087 -0.05475 -0.05060 -0.04864 -0.04296 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7.821508 5.825599 2.839962 7.010283 2.449266 5.869983 2.448612 8.040024 1.414305 7.068835 1.414662 8.067737 0.000000 3.001587 2.536591 4.145641 3.604300 4.375574 4.655174 4.992357 2.178597 4.611799 1.095652 5.832222 3.442934 4.956316 2.180426 7.057997 3.924765 6.354205 3.443385 7.281171 0.000000 3.001266 4.135685 2.538751 4.359270 3.605390 4.972110 4.655794 4.617568 2.178699 5.835965 1.095658 4.966979 3.442989 7.064103 2.180310 6.365834 3.924733 7.290683 3.443304 5.984691 0.000000 2.994126 4.632421 3.636605 5.751840 4.317317 6.891695 5.194262 2.191012 3.272540 3.450207 4.092624 1.097434 3.593707 3.925027 4.990857 2.172111 4.591293 3.438494 5.205449 4.355405 4.391667 0.000000 2.994703 3.649845 4.630377 4.324745 5.751269 5.198270 6.891892 3.264218 2.190994 4.078871 3.450207 3.587191 1.097427 4.974417 3.925060 4.580608 2.172154 5.190322 3.438530 4.378764 4.355471 3.547614 0.000000 5.060544 5.017321 6.093071 6.100811 6.147672 7.125693 6.540812 3.448765 6.496615 2.175904 7.778273 3.923172 6.581966 1.095521 8.922633 3.442907 7.902519 2.180380 8.978850 2.508950 7.997693 5.020544 5.799403 0.000000 5.060280 6.085769 5.018093 6.130416 6.101372 6.515698 7.126130 6.501175 3.448795 7.778372 2.175911 6.594256 3.923209 8.925152 1.095516 7.915472 3.442892 8.987012 2.180368 7.992794 2.508817 5.817304 5.020572 9.897291 0.000000 5.047105 6.330270 5.751177 7.559622 6.100264 8.740683 6.691547 3.450791 5.615588 3.924681 6.565627 2.176134 5.617825 3.443171 7.386567 1.095529 6.559372 2.181221 7.386187 5.020285 6.877842 2.495289 5.190966 4.349543 8.231307 0.000000 5.047471 5.759299 6.328534 6.100266 7.559138 6.685758 8.740879 5.611286 3.450778 6.553982 3.924652 5.618457 2.176150 7.372742 3.443172 6.556022 1.095531 7.375994 2.181213 6.864162 5.020254 5.199749 2.495332 8.214041 4.349524 6.874798 0.000000 5.819786 6.482821 6.715922 7.703322 6.845440 8.842533 7.262291 3.935838 6.882717 3.442214 8.067657 3.441125 6.844626 2.180363 9.056964 2.179743 7.987908 1.095881 9.023778 4.349096 8.351593 4.341166 6.127271 2.512526 9.996921 2.512202 8.220275 0.000000 5.819825 6.715894 6.482171 6.835204 7.703299 7.244018 8.842846 6.883351 3.935842 8.061684 3.442203 6.852851 3.441145 9.051447 2.180389 7.994727 2.179715 9.023901 1.095880 8.341296 4.349011 6.143328 4.341184 9.987875 2.512539 8.231816 2.512159 9.944415 0.000000 0.3864907 0.2644764 0.2174830 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= 210 210 211 211 211 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8565 LenP2D= 27305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1079.57356897467 -1079.60226238095 -0.028693406281 -1079.86026105318 -0.257998672228 -1079.35844803260 0.501813020574 -1079.91744642145 -0.558998388844 -1079.96683611703 -0.049389695584 -1079.96723891582 -0.000402798789 -1079.96753520302 -0.000296287205 -1079.96758976734 -0.000054564318 -1079.96759325347 -0.000003486133 -1079.96750894353 0.000084309943 -1079.96750865112 0.000000292408 -1079.96750889557 -0.000000244448 -1079.96750910288 -0.000000207309 -1079.96750929559 -0.000000192709 -1079.96750930018 -0.000000004588 -1079.96750930023 -0.000000000056 -1079.96750930029 -0.000000000059 -1079.96750930030 -0.000000000010 -1079.96750930 19 1.076562304909e+03 -5.386717561171e+03 1.801137292817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340108. IVT= 164232 IEndB= 164232 NGot= 4160749568 MDV= 3875661081 LenX= 3875661081 LenY= 3875613116 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98855867e-02 -1.57529645e+00 4.81201467e-03 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 14 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006529668 -0.058175840 0.000357610 -0.017386358 -0.004723641 0.016752728 0.018372352 -0.004399385 -0.016021921 -0.038328708 -0.031617996 0.006950449 0.039195655 -0.026315747 -0.005251505 0.066551457 0.060119087 0.002180430 -0.070481940 0.054792473 -0.005558301 0.004530671 0.024293313 0.002962832 -0.019052142 0.035282141 -0.000895366 -0.000076097 -0.002078587 0.013715710 0.003710697 -0.005587408 -0.018254206 -0.003455194 -0.001608036 -0.012624003 0.008228107 -0.005363362 0.016157221 -0.002294002 -0.004869919 0.010439172 0.003063574 -0.005442585 -0.011891470 -0.004900822 -0.004973764 -0.009387739 0.005918222 -0.005719888 0.010561362 -0.009883038 -0.007546896 0.001009116 0.009847633 -0.007582967 -0.001149655 0.003693371 0.004534829 0.003809261 -0.003829045 0.004750408 -0.003723109 0.002915381 0.003950123 -0.005288345 -0.003068417 0.004171576 0.005260539 -0.001715548 -0.001948825 0.005994939 0.001878099 -0.002012083 -0.005975827 -0.003191404 -0.001893977 -0.005363704 0.003313728 -0.002075286 0.005262323 -0.005453771 -0.003991132 0.000607268 0.005367872 -0.003966626 -0.000635809 0.070481940 0.018635490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1080.01014889246 -1080.01023491425 -0.000086021788 -1080.01023252297 0.000002391283 -1080.01023516397 -0.000002641005 -1080.01023553300 -0.000000369023 -1080.01023557818 -0.000000045180 -1080.01023557880 -0.000000000621 -1080.01023557964 -0.000000000841 -1080.01023557964 0.000000000002 -1080.01023557964 -0.000000000006 -1080.01023558 10 1.075061241782e+03 -5.286142782784e+03 1.751906752606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340108. IVT= 164232 IEndB= 164232 NGot= 4160749568 MDV= 3875661081 LenX= 3875661081 LenY= 3875613116 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.530046 -14.169073 -14.169022 -14.075736 -14.075673 -14.049791 -14.049723 -9.927553 -9.927546 -9.925234 -9.925229 -9.923489 -9.923472 -9.923305 -9.923302 -9.922820 -9.922816 -9.922008 -9.922002 -5.146991 -3.559748 -3.557732 -3.555029 -1.048356 -1.047391 -0.901212 -0.896117 -0.791499 -0.789394 -0.699745 -0.690964 -0.690794 -0.688165 -0.612172 -0.563693 -0.561803 -0.552637 -0.546762 -0.525990 -0.482037 -0.479946 -0.456069 -0.454203 -0.451615 -0.451279 -0.426688 -0.418375 -0.414532 -0.413747 -0.395726 -0.389015 -0.388985 -0.384029 -0.377082 -0.372021 -0.343768 -0.341742 -0.322433 -0.316904 -0.316890 -0.299081 -0.272542 -0.256336 -0.250500 -0.243867 -0.243108 -0.241687 -0.240644 -0.232472 -0.083392 -0.082565 -0.062784 -0.059705 -0.054767 -0.051560 -0.049648 -0.043630 0.027662 0.033110 0.051928 0.067062 0.082923 0.091210 0.109306 0.114003 0.114286 0.120874 0.128523 0.130239 0.131058 0.138992 0.153285 0.160353 0.165234 0.182739 0.190695 0.195925 0.202008 0.223040 0.228731 0.243422 0.248632 0.256322 0.257751 0.262353 0.267003 0.270323 0.288506 0.297740 0.313155 0.320388 0.321431 0.326438 0.328324 0.333585 0.348572 0.353765 0.356556 0.357505 0.362830 0.364247 0.368601 0.373457 0.381066 0.385260 0.388465 0.389940 0.402048 0.402795 0.408573 0.421021 0.422444 0.427748 0.430479 0.437979 0.443363 0.455670 0.466650 0.472749 0.481939 0.491348 0.509364 0.515727 0.522524 0.556258 0.560689 0.569035 0.578304 0.580105 0.594907 0.607434 0.609535 0.621566 0.628472 0.634876 0.656226 0.669547 0.682533 0.692575 0.707415 0.714950 0.731411 0.739693 0.760400 0.771806 0.823265 0.827243 0.874744 0.885065 0.909656 0.920568 0.924959 0.943459 0.950805 0.953266 0.984579 1.003215 1.020856 1.022698 1.057900 1.095967 1.117800 1.137606 1.162539 1.163917 1.248706 1.275792 1.287150 1.305402 1.339547 1.359308 1.454348 1.458233 1.498140 1.514467 4.984406 5.039393 5.091172 5.593807 22.320676 22.336622 22.530821 22.536311 22.539648 22.544325 22.636498 22.637664 22.664964 22.665660 22.760870 22.761613 31.112489 31.143133 31.501851 31.506481 31.540739 31.554216 142.945118 92.156138 22.042960 22.042961 22.048423 22.048425 22.046928 22.047003 15.955046 15.955087 15.955989 15.955989 15.954859 15.954869 15.955878 15.955909 15.954623 15.954662 15.955692 15.955695 13.062409 12.096447 12.097512 12.099021 2.413234 2.423794 2.283793 2.317611 1.483965 1.489912 1.597428 1.611154 1.611493 1.633942 1.807299 1.491626 1.454764 1.510090 1.593894 2.051282 1.070632 1.018658 1.613208 1.659148 1.733564 1.680982 1.469228 1.354746 1.385395 1.432974 1.698253 1.315580 1.317977 1.977701 1.769831 1.383796 0.949020 0.982754 1.566904 1.365962 1.358331 1.532019 1.713037 1.554449 1.305417 1.454637 1.192756 1.258740 1.651887 1.735226 2.080043 1.767049 1.800538 1.523657 1.960938 1.585083 2.003141 2.184703 2.306142 2.133399 1.622085 1.648829 1.635648 1.445673 1.513664 1.351574 1.184542 1.173944 1.376688 1.406291 1.395708 1.652973 1.425750 1.346295 2.090573 1.855402 1.816902 1.376537 0.874348 1.118477 1.442833 1.561758 1.448295 1.340976 1.426147 1.346056 1.237441 1.365942 1.460265 1.325262 1.971023 1.452909 1.444569 1.365595 1.546506 1.509702 2.003915 1.754772 1.754298 1.991666 1.643687 1.580467 1.867435 1.467300 1.568226 1.564723 1.609582 1.757360 1.897001 1.865470 2.194314 2.392606 1.835232 2.111031 2.402722 1.591092 1.898442 2.088850 1.868480 1.953536 1.837328 2.119454 2.008188 1.827328 2.066530 2.377651 1.970877 2.068025 2.297938 1.928519 2.828114 2.321634 2.520040 2.927516 2.053741 2.233370 2.208465 2.069631 3.070316 3.158493 2.359024 2.249180 2.972319 2.685557 2.995999 2.424292 2.751103 2.640737 3.190338 2.958591 2.986438 2.946399 2.910589 2.961745 2.978561 2.974368 3.026642 3.121815 2.990018 3.091672 3.150637 3.196925 2.817267 2.721842 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-0.11591 0.17376 -0.00212 0.06405 0.10612 -0.17881 -0.52339 0.14992 0.69987 0.47912 0.01819 -0.63050 0.27434 0.78213 0.30604 -0.29511 -0.90899 0.54755 -1.82509 -1.94086 -0.78776 -1.02232 1.82845 0.86561 -1.65820 -1.24670 0.19672 -0.86552 1.59807 0.31616 1.20728 -0.39360 0.03279 -0.00025 0.01827 -0.02332 -0.07004 0.06810 -0.03958 -0.02588 -0.07535 0.09532 0.04078 0.03364 0.00459 -0.00505 0.03087 -0.01883 0.01277 0.00222 0.00345 -0.00075 -0.00411 0.01522 -0.00527 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74955 1.22054 0.89684 1.08362 0.85239 0.13084 1.97903 1.97248 1.96810 0.00750 0.01134 0.01401 0.50736 0.41971 0.36196 0.12966 0.12488 0.08892 1.15961 0.83061 0.84953 0.86021 0.94923 0.96519 1.02525 0.24631 0.21334 0.32455 1.15961 0.83061 0.84951 0.86010 0.95104 0.96429 1.02448 0.24820 0.21278 0.32303 1.15950 0.83076 0.89450 0.49974 0.99432 1.00639 1.00624 0.19880 0.15923 0.23865 1.15950 0.83076 0.89449 0.49984 0.99444 1.00616 1.00637 0.20022 0.15895 0.23751 1.16054 0.82953 0.96296 0.81401 0.88794 0.90028 0.86827 0.20214 0.20884 0.21526 1.16054 0.82953 0.96296 0.81394 0.88843 0.90056 0.86752 0.20273 0.20864 0.21483 1.17436 0.81402 0.72692 0.65055 0.88895 0.86396 0.86200 0.13916 0.09452 0.04542 1.17436 0.81402 0.72693 0.65045 0.88952 0.86366 0.86172 0.13840 0.09516 0.04515 1.17442 0.81403 0.75614 0.55882 0.86636 0.87464 0.85695 0.00207 0.20466 0.15878 1.17442 0.81403 0.75615 0.55870 0.86701 0.87404 0.85691 0.00033 0.20479 0.16022 1.17442 0.81401 0.75444 0.55384 0.88255 0.85103 0.86546 0.09059 0.08949 0.21183 1.17442 0.81401 0.75446 0.55381 0.88343 0.85068 0.86489 0.09099 0.08973 0.21150 1.17442 0.81412 0.75501 0.53013 0.88057 0.85420 0.86837 0.11373 0.06586 0.17308 1.17442 0.81412 0.75502 0.53015 0.88142 0.85382 0.86791 0.11382 0.06638 0.17253 1.17442 0.81412 0.75531 0.52891 0.87035 0.87190 0.86070 0.05130 0.18942 0.11730 1.17442 0.81412 0.75533 0.52882 0.87093 0.87154 0.86046 0.04962 0.18953 0.11878 1.17444 0.81414 0.75827 0.53975 0.88865 0.85791 0.84802 0.15953 0.10998 0.07204 1.17444 0.81414 0.75828 0.53973 0.88942 0.85757 0.84757 0.15871 0.11064 0.07219 0.51294 0.21282 0.51295 0.21322 0.51565 0.24178 0.51563 0.24174 0.51516 0.25008 0.51516 0.25007 0.51526 0.25006 0.51526 0.25007 0.51526 0.24978 0.51526 0.24977 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 Si N N N N N N C C C C C C C C C C C C H H H H H H H H H H 1.481253 -0.423831 -0.423633 0.011865 0.011782 -0.049784 -0.049690 -0.259854 -0.259371 -0.266867 -0.266612 -0.287655 -0.287925 -0.229480 -0.229575 -0.233733 -0.233544 -0.222724 -0.222700 0.274237 0.273831 0.242574 0.242627 0.234763 0.234777 0.234674 0.234661 0.234963 0.234969 0.00000 8.66712129e-04 -1.90703485e+00 1.09509012e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0022 -4.8472 0.0278 4.8473 -105.7117 -121.5472 -118.4513 -0.0032 -12.6751 0.0155 9.5251 -6.3105 -3.2146 -0.0032 -12.6751 0.0155 0.1974 -42.8345 1.3128 -0.1697 -65.1992 0.3570 0.0353 -15.0666 0.4808 -29.6219 -3663.1373 -2434.2640 -1335.3416 -0.9886 -7.0517 -0.6473 3.8671 159.1300 5.0026 -983.5482 -831.8793 -694.9286 0.7203 17.9839 0.7510 0 -1080.0102356 5.914E-9 3.832E-5 7.0816449,-4.6916846,-2.3899602,-0.0023472,-9.4236011,0.0115307 C01 [X(C12H10N6Si1)] 0.0008667 -1.9070349 0.0109509 @ -0.000010256 -0.000024297 -0.000020150 0.000089106 -0.000023507 -0.000017754 -0.000029911 0.000063704 0.000052398 -0.000133498 -0.000068899 -0.000038304 0.000114772 -0.000086842 0.000045519 0.000100144 0.000099621 0.000041019 -0.000110812 0.000084480 -0.000056992 0.000032392 -0.000007629 0.000028244 -0.000071255 0.000003683 -0.000021991 -0.000000225 0.000014146 -0.000009132 -0.000003108 -0.000005043 -0.000013380 -0.000016116 -0.000018656 -0.000015766 0.000036697 -0.000019613 0.000024658 -0.000007235 -0.000015051 0.000013151 0.000005888 -0.000011785 -0.000013057 0.000018017 -0.000001728 -0.000002676 -0.000018460 -0.000001793 0.000000554 -0.000012415 0.000014045 0.000040554 0.000013975 0.000013551 -0.000039371 0.000014549 0.000001752 0.000014433 -0.000011434 0.000007256 -0.000009491 0.000005051 -0.000006342 0.000006253 -0.000005125 -0.000004449 -0.000004310 0.000007343 0.000000118 0.000020607 -0.000008037 0.000002956 -0.000021644 -0.000002124 -0.000002431 0.000007537 0.000002030 -0.000001856 -0.000008629 0.000000291 -0.000003508 0.000013407 -0.000000244 -0.000001884 -0.000015686 256.2540999999998 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2/rA:29SiN2N2N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000079710 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H10N6Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.2540999999998 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2/rA:29SiN2N2N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28462.inp" -scrdir="/scratch/" chk=000079710-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 000079710 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 28 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 27.9769284 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000198 0.000071 0.077068 0.027286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.951132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.1645574150 218 508 218 69 69 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 29 29 29 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 0 256.2540999999998 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2/rA:29SiN2N2N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.810678 0.000000 1.810529 2.935091 0.000000 2.810052 1.250861 3.589665 0.000000 2.810273 3.583292 1.250827 4.199124 0.000000 3.933907 2.434349 4.513318 1.186932 5.052643 0.000000 3.934274 4.503758 2.434315 5.048924 1.186935 5.808078 0.000000 1.884345 2.889065 3.083867 4.129074 3.641619 5.315005 4.511283 0.000000 1.884403 3.084445 2.888514 3.636120 4.129234 4.502531 5.315470 3.206906 0.000000 2.884789 3.081698 4.043779 4.284490 4.331797 5.417610 4.991104 1.420533 4.388337 0.000000 2.884532 4.037857 3.082357 4.318279 4.285052 4.972834 5.418129 4.391939 1.420551 5.634680 0.000000 2.871274 4.229993 3.750831 5.439510 4.293642 6.617633 5.102237 1.422266 3.639147 2.451325 4.684811 0.000000 2.871628 3.758115 4.228492 4.293894 5.439213 5.098190 6.617930 3.635151 1.422252 4.675494 2.451330 3.902726 0.000000 4.203412 4.477965 5.253052 5.657167 5.412414 6.763376 5.916911 2.458159 5.570338 1.412594 6.829832 2.827654 5.691126 0.000000 4.203239 5.248346 4.478187 5.398254 5.657519 5.895813 6.763786 5.573467 2.458178 6.828138 1.412575 5.701435 2.827694 7.960617 0.000000 4.194574 5.333426 5.031518 6.574947 5.382265 7.757463 6.011170 2.459958 5.002228 2.829153 6.070807 1.412484 5.076242 2.449532 7.019088 0.000000 4.194836 5.036829 5.332053 5.379148 6.574653 6.002187 7.757729 4.999659 2.459947 6.061739 2.829122 5.079212 1.412514 7.009090 2.449531 6.179998 0.000000 4.723958 5.434702 5.664279 6.667228 5.864977 7.821179 6.373193 2.839958 5.825050 2.449290 7.015854 2.448576 5.862361 1.414298 8.045094 1.414669 7.062758 0.000000 4.724001 5.664353 5.434047 5.855418 6.667223 6.356455 7.821508 5.825598 2.839962 7.010283 2.449266 5.869982 2.448612 8.040024 1.414306 7.068834 1.414661 8.067736 0.000000 3.001587 2.536591 4.145641 3.604300 4.375575 4.655174 4.992357 2.178597 4.611799 1.095652 5.832223 3.442935 4.956316 2.180426 7.057996 3.924765 6.354205 3.443386 7.281171 0.000000 3.001266 4.135685 2.538752 4.359270 3.605390 4.972110 4.655795 4.617568 2.178699 5.835965 1.095658 4.966979 3.442989 7.064104 2.180309 6.365834 3.924732 7.290683 3.443304 5.984692 0.000000 2.994126 4.632422 3.636606 5.751840 4.317317 6.891695 5.194262 2.191013 3.272540 3.450208 4.092623 1.097435 3.593707 3.925028 4.990856 2.172111 4.591293 3.438495 5.205448 4.355405 4.391667 0.000000 2.994702 3.649845 4.630377 4.324745 5.751269 5.198270 6.891892 3.264218 2.190994 4.078871 3.450206 3.587191 1.097427 4.974417 3.925059 4.580607 2.172154 5.190322 3.438529 4.378764 4.355471 3.547614 0.000000 5.060543 5.017321 6.093071 6.100812 6.147673 7.125693 6.540812 3.448765 6.496614 2.175904 7.778273 3.923173 6.581965 1.095520 8.922632 3.442907 7.902518 2.180380 8.978850 2.508950 7.997693 5.020545 5.799402 0.000000 5.060281 6.085769 5.018093 6.130417 6.101372 6.515698 7.126130 6.501175 3.448795 7.778372 2.175911 6.594256 3.923209 8.925152 1.095517 7.915472 3.442892 8.987012 2.180369 7.992794 2.508818 5.817304 5.020572 9.897291 0.000000 5.047104 6.330270 5.751178 7.559623 6.100264 8.740683 6.691547 3.450791 5.615588 3.924681 6.565626 2.176134 5.617825 3.443172 7.386566 1.095529 6.559372 2.181221 7.386186 5.020285 6.877842 2.495289 5.190965 4.349543 8.231307 0.000000 5.047470 5.759298 6.328534 6.100265 7.559138 6.685758 8.740879 5.611286 3.450777 6.553981 3.924651 5.618456 2.176150 7.372742 3.443172 6.556022 1.095531 7.375993 2.181213 6.864161 5.020253 5.199748 2.495332 8.214041 4.349524 6.874798 0.000000 5.819786 6.482821 6.715922 7.703322 6.845441 8.842533 7.262291 3.935839 6.882716 3.442214 8.067657 3.441125 6.844625 2.180364 9.056963 2.179743 7.987907 1.095881 9.023777 4.349097 8.351593 4.341166 6.127270 2.512526 9.996921 2.512201 8.220274 0.000000 5.819825 6.715893 6.482171 6.835204 7.703299 7.244017 8.842847 6.883352 3.935842 8.061684 3.442203 6.852851 3.441146 9.051448 2.180389 7.994728 2.179716 9.023901 1.095881 8.341297 4.349011 6.143328 4.341184 9.987875 2.512538 8.231816 2.512160 9.944415 0.000000 C12H10N6Si 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 0 256.2540999999998 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2/rA:29SiN2N2N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3864906 0.2644764 0.2174830 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= 9591 NPrTT= 49256 LenC2= 8565 LenP2D= 27305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1079.65192838184 -1079.61107427471 0.040854107137 -1079.49404105312 0.117033221590 -1079.48268695631 0.011354096805 -1079.99324976010 -0.510562803790 -1080.00488845244 -0.011638692342 -1080.00999386625 -0.005105413804 -1080.01008514920 -0.000091282951 -1080.01010237949 -0.000017230287 -1080.01013862605 -0.000036246560 -1080.01010302628 0.000035599770 -1080.01010101290 0.000002013373 -1080.01010336445 -0.000002351543 -1080.01010336129 0.000000003155 -1080.01010347976 -0.000000118472 -1080.01010348103 -0.000000001262 -1080.01010348156 -0.000000000533 -1080.01010348177 -0.000000000215 -1080.01010348180 -0.000000000027 -1080.01010348 19 1.075061881973e+03 -5.286143439542e+03 1.751906896672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184690. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.14D-14 1.11D-09 XBig12= 4.96D+02 7.49D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.14D-14 1.11D-09 XBig12= 5.67D+02 5.78D+00. 87 vectors produced by pass 2 Test12= 1.14D-14 1.11D-09 XBig12= 4.07D+00 2.77D-01. 87 vectors produced by pass 3 Test12= 1.14D-14 1.11D-09 XBig12= 6.42D-03 6.88D-03. 75 vectors produced by pass 4 Test12= 1.14D-14 1.11D-09 XBig12= 2.72D-06 1.37D-04. 21 vectors produced by pass 5 Test12= 1.14D-14 1.11D-09 XBig12= 2.01D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.14D-14 1.11D-09 XBig12= 2.32D-14 1.48D-08. 1 vectors produced by pass 7 Test12= 1.14D-14 1.11D-09 XBig12= 8.83D-17 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.244 0.137 201.093 0.661 -0.036 160.937 456.436 0.241 427.732 29.565 -0.095 334.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2091.100S 2017-06-12T05:57:57.000+02:00 -65.53005 -14.16907 -14.16902 -14.07573 -14.07567 -14.04978 -14.04972 -9.92755 -9.92754 -9.92523 -9.92522 -9.92348 -9.92346 -9.92330 -9.92330 -9.92281 -9.92280 -9.92200 -9.92200 -5.14700 -3.55976 -3.55774 -3.55503 -1.04835 -1.04739 -0.90121 -0.89612 -0.79148 -0.78937 -0.69975 -0.69097 -0.69080 -0.68817 -0.61217 -0.56369 -0.56180 -0.55264 -0.54676 -0.52599 -0.48201 -0.47991 -0.45607 -0.45420 -0.45161 -0.45128 -0.42668 -0.41837 -0.41453 -0.41375 -0.39573 -0.38903 -0.38900 -0.38403 -0.37708 -0.37202 -0.34377 -0.34175 -0.32243 -0.31690 -0.31689 -0.29908 -0.27254 -0.25634 -0.25050 -0.24387 -0.24311 -0.24169 -0.24064 -0.23247 -0.08339 -0.08256 -0.06278 -0.05970 -0.05476 -0.05156 -0.04965 -0.04363 0.02767 0.03314 0.05193 0.06706 0.08293 0.09123 0.10930 0.11401 0.11429 0.12087 0.12852 0.13024 0.13105 0.13899 0.15329 0.16035 0.16524 0.18274 0.19071 0.19593 0.20199 0.22305 0.22874 0.24342 0.24862 0.25631 0.25775 0.26236 0.26700 0.27027 0.28855 0.29774 0.31315 0.32039 0.32144 0.32645 0.32832 0.33363 0.34857 0.35377 0.35656 0.35750 0.36283 0.36434 0.36861 0.37346 0.38109 0.38535 0.38847 0.38997 0.40209 0.40280 0.40858 0.42103 0.42245 0.42775 0.43048 0.43797 0.44337 0.45569 0.46665 0.47275 0.48192 0.49134 0.50936 0.51573 0.52252 0.55626 0.56069 0.56902 0.57832 0.58007 0.59492 0.60743 0.60954 0.62155 0.62850 0.63491 0.65629 0.66958 0.68254 0.69261 0.70741 0.71496 0.73144 0.73970 0.76036 0.77179 0.82324 0.82718 0.87475 0.88506 0.90964 0.92056 0.92497 0.94347 0.95081 0.95327 0.98457 1.00322 1.02089 1.02272 1.05791 1.09597 1.11779 1.13762 1.16254 1.16391 1.24870 1.27578 1.28716 1.30540 1.33955 1.35929 1.45435 1.45825 1.49814 1.51443 4.98442 5.03935 5.09115 5.59379 22.32069 22.33663 22.53083 22.53632 22.53965 22.54433 22.63651 22.63767 22.66497 22.66567 22.76088 22.76162 31.11249 31.14314 31.50186 31.50649 31.54075 31.55423 142.94511 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 Si N N N N N N C C C C C C C C C C C C H H H H H H H H H H 1.481927 -0.423851 -0.423651 0.011861 0.011777 -0.049789 -0.049700 -0.260172 -0.259657 -0.266674 -0.266423 -0.287726 -0.288024 -0.229467 -0.229567 -0.233727 -0.233539 -0.222742 -0.222713 0.274179 0.273780 0.242557 0.242616 0.234751 0.234767 0.234648 0.234640 0.234959 0.234964 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 Si N N N N N N C C C C C C C C C C C C 1.481927 -0.423851 -0.423651 0.011861 0.011777 -0.049789 -0.049700 -0.260172 -0.259657 0.007505 0.007356 -0.045169 -0.045408 0.005284 0.005200 0.000921 0.001101 0.012218 0.012250 0.00000 -3.14592022e-03 -1.90712584e+00 -1.91830701e-03 2.30243941e+02 1.37177470e-01 2.01092582e+02 6.61385571e-01 -3.57180680e-02 1.60937408e+02 -12.8075 -7.0322 0.0009 0.0010 0.0018 0.6350 28.0084 29.9703 32.3920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8691 29.9473 32.1895 40.8592 45.9467 55.4788 73.3062 107.3064 144.5117 158.6919 209.8224 228.2069 239.0666 251.5906 287.9413 338.0536 392.6824 395.3195 454.0702 465.6803 492.0940 519.6568 522.2658 532.9218 534.1830 585.2224 608.2243 614.6861 623.4735 691.2524 705.4245 706.7040 714.6561 753.4674 754.2267 863.4380 866.8474 936.8791 938.5542 986.7229 987.5991 988.0939 989.1449 1007.6762 1007.7245 1023.2501 1024.9016 1078.0894 1078.6662 1102.6053 1114.4731 1176.2985 1176.3534 1196.3390 1197.7713 1311.3872 1314.1893 1320.5145 1322.0169 1370.8267 1371.7331 1421.2630 1422.5248 1470.9195 1472.0375 1578.4600 1579.1094 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