Gaussian 09 GINC-KIMIK2077 CBGUSER 000131479 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.3804999999998 0 1 AuxInfo=1/0/N:8,9,10,15,16,17,18,13,12,11,14,6,7,5,4,1,2,3/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:38SSiSiNN2N2N2CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s2;s2;s2;s4s6;s5s11;s4s5;s1s7s12;s3;s3;s3;s6s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24898.inp" -scrdir="/scratch/" chk=000131479.chk nprocshared=4 mem=3GB #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 000131479 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 32 28 28 14 14 14 14 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 31.9720718 27.9769284 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 15 15 15 16 16 16 17 17 17 18 3 14 4 8 9 10 15 16 17 11 13 12 13 11 18 14 18 19 20 21 22 23 24 25 26 27 12 14 28 29 30 31 32 33 34 35 36 37 38 2.1645 1.7825 1.7369 1.8959 1.8961 1.896 1.8624 1.8591 1.8591 1.3659 1.3697 1.3724 1.3167 1.3416 1.3508 1.3436 1.355 1.0938 1.0939 1.0941 1.0939 1.0938 1.0937 1.0939 1.0937 1.0938 1.3857 1.38 1.0826 1.0943 1.0944 1.0945 1.0941 1.0945 1.0943 1.0944 1.0944 1.0942 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 4 8 8 9 1 1 1 15 15 16 2 2 11 12 11 14 2 2 2 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 4 4 6 5 5 11 4 4 5 1 1 7 3 3 3 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 6 6 7 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 14 8 9 10 9 10 10 15 16 17 16 17 17 11 13 13 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 12 12 11 14 14 5 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 7 38 38 104.4541 110.4902 110.4971 113.6534 107.9405 107.0334 106.9813 107.1612 108.6099 108.6563 110.5713 110.583 111.1349 127.7303 125.1783 107.0914 104.8497 110.4587 116.6731 110.6075 110.5783 110.0355 108.8421 108.3434 108.3688 110.283 110.2336 110.5378 108.5715 108.6352 108.5235 110.2473 110.4247 110.301 108.6248 108.6183 108.5712 127.586 105.184 127.2301 110.7238 133.2006 116.0756 112.1511 123.7056 124.1434 119.5908 119.6831 120.7261 111.1241 110.7479 111.1289 107.8408 108.0208 107.8369 111.4206 110.6715 111.2523 107.5569 108.0378 107.7379 111.1827 110.7507 111.3171 107.7863 107.9701 107.6775 128.8365 115.6509 115.5126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 3 3 8 8 9 9 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 2 2 13 13 2 2 11 11 13 13 12 12 18 18 11 11 18 18 14 14 4 4 6 6 5 5 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 3 3 3 14 14 4 4 4 4 4 4 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 13 13 13 13 12 12 13 13 11 11 18 18 14 14 18 18 12 12 12 12 14 14 14 14 15 16 17 7 12 11 13 11 13 11 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 12 6 12 5 28 5 28 11 14 4 28 4 12 7 38 1 12 6 38 5 14 5 14 1 7 1 7 179.9977 -60.5289 60.4851 -90.0379 90.0028 -179.9637 -0.0028 60.6462 -119.393 -59.6276 120.3333 -59.6104 61.0356 -179.2809 61.3139 -178.0401 -58.3566 176.1651 -63.1889 56.4946 57.4643 177.3384 -62.6843 -63.4557 56.4184 176.3957 -178.3413 -58.4672 61.5101 -59.0388 61.001 -178.9913 63.2288 -176.7314 -56.7237 178.722 -61.2382 58.7695 60.1481 179.988 -60.1737 -58.0575 61.7824 -178.3793 178.416 -61.7441 58.0942 65.4187 -174.9542 -55.2099 -177.2639 -57.6368 62.1075 -54.0567 65.5704 -174.6853 57.223 177.035 -63.2015 -60.1289 59.6831 179.4467 176.6707 -63.5173 56.2462 0.0136 -179.9821 -179.9529 0.0514 179.9872 0.0133 -0.0452 179.9809 0.0161 179.9824 0.0179 179.9917 179.9945 -0.0107 0.0222 179.9781 -179.975 -0.0161 -0.0097 -179.9657 -0.0428 179.9845 179.9615 -0.0112 0.0191 -179.9398 179.984 0.0252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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 38 38 38 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= 12880 NPrTT= 61860 LenC2= 11120 LenP2D= 33365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.42D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00610 0.00799 0.00818 0.00822 0.01256 0.01274 0.02040 0.02196 0.02250 0.02256 0.02345 0.02366 0.02438 0.02510 0.02819 0.03278 0.03406 0.03648 0.03868 0.04870 0.05235 0.05711 0.05817 0.05821 0.05950 0.05992 0.06022 0.06121 0.06225 0.06245 0.06281 0.06321 0.06534 0.06581 0.06783 0.08341 0.13693 0.14239 0.15603 0.15841 0.15962 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16013 0.16020 0.16027 0.16034 0.16164 0.16230 0.16361 0.16686 0.17297 0.18420 0.19807 0.19823 0.20107 0.21754 0.21974 0.22254 0.23316 0.23906 0.24095 0.24914 0.25014 0.25698 0.26203 0.28125 0.29471 0.31784 0.34292 0.34304 0.34318 0.34324 0.34337 0.34348 0.34355 0.34367 0.34370 0.34373 0.34375 0.34382 0.34388 0.34400 0.34431 0.34514 0.34878 0.35269 0.35483 0.35717 0.40972 0.46594 0.48419 0.50040 0.51529 0.53121 0.53721 0.54944 0.57401 0.62208 RFO step: Lambda=-3.63018134D-07. 1 2 3 0.00174344 0.00000142 0.00000000 0.00000093 0.00000025 0.00000025 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 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 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 4.39468 3.40587 3.50223 3.59804 3.58919 3.58832 3.60818 3.59548 3.59475 2.64658 2.66470 2.65863 2.54304 2.57828 2.57648 2.58958 2.59126 2.08812 2.08807 2.08919 2.08712 2.08943 2.08643 2.08725 2.08639 2.08933 2.71078 2.68540 2.05644 2.08701 2.09111 2.08698 2.08280 2.09202 2.08659 2.08657 2.09205 2.08270 2.06739 1.79174 1.83042 1.86096 1.86003 1.96874 1.96952 1.96203 1.73491 1.91376 1.91559 1.94696 1.94793 1.98799 2.18832 2.26858 1.82625 1.81261 1.95838 2.08046 1.94997 1.95019 1.91569 1.89419 1.87526 1.87552 1.94222 1.93661 1.91076 1.88755 1.89335 1.89211 1.94200 1.91071 1.93697 1.89278 1.88725 1.89289 2.22261 1.86096 2.19962 1.92302 2.33085 2.02931 2.00193 2.12369 2.15757 2.10170 2.10726 2.07422 1.94155 1.92053 1.94219 1.88507 1.88753 1.88503 1.91429 1.92779 1.93251 1.90126 1.89775 1.88960 1.93392 1.92713 1.91399 1.88948 1.89784 1.90083 2.22438 2.03413 2.02468 3.13874 -1.10183 1.09434 0.00585 -3.13397 -3.13657 -0.00597 1.05479 -2.09779 -1.04431 2.08629 -1.06115 1.06487 -3.13950 0.95723 3.08325 -1.12113 -3.07880 -0.95278 1.12603 1.08547 -3.09503 -1.00732 -0.91454 1.18815 -3.00732 3.11762 -1.06288 1.02483 -1.06616 1.02575 3.11462 0.93369 3.02560 -1.16871 -3.09887 -1.00696 1.08191 1.07106 -3.12372 -1.03494 -0.94632 1.14208 -3.05232 3.09089 -1.10389 0.98489 1.11134 -3.07606 -0.98307 3.01584 -1.17156 0.92143 -1.04283 1.05296 -3.13724 0.98716 3.08048 -1.10806 -0.91885 1.17448 -3.01407 3.14032 -1.04954 1.04511 -0.00802 3.13263 -3.14090 -0.00026 -3.13245 0.00909 -0.00012 3.14142 -0.00060 3.13864 0.00044 -3.14110 3.14049 0.00002 -0.00131 -3.14083 -3.13901 0.00084 0.00091 3.14044 0.00055 -3.13914 3.14121 0.00152 -0.00117 -3.14102 3.13795 -0.00189 -0.00004 0.00010 0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00003 0.00003 0.00007 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00007 0.00005 0.00004 0.00000 0.00004 -0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00007 0.00008 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00006 0.00001 0.00002 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00020 -0.00028 0.00039 0.00000 -0.00004 -0.00005 0.00016 -0.00003 -0.00006 -0.00005 0.00001 -0.00001 0.00013 0.00008 0.00006 0.00039 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00008 0.00011 -0.00001 -0.00007 0.00005 0.00002 -0.00005 0.00013 -0.00002 0.00002 -0.00008 0.00000 0.00003 -0.00046 -0.00009 -0.00031 -0.00012 0.00006 -0.00003 0.00042 -0.00096 0.00047 0.00086 -0.00029 0.00022 -0.00032 0.00021 -0.00023 0.00002 -0.00003 -0.00007 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00028 0.00031 -0.00004 0.00003 -0.00006 0.00005 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-0.00022 0.00058 -0.00065 0.00001 0.00011 -0.00055 0.00068 -0.00031 -0.00040 -0.00004 -0.00013 0.00017 0.00007 0.00028 0.00018 0.00000 0.00040 0.00002 -0.00004 -0.00004 -0.00006 0.00013 0.00003 0.00002 -0.00004 -0.00001 0.00008 -0.00004 -0.00009 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00007 -0.00024 0.00000 0.00003 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00005 -0.00019 -0.00015 0.00005 0.00005 0.00024 -0.00028 0.00036 0.00029 -0.00016 0.00000 -0.00020 -0.00002 0.00008 -0.00006 -0.00006 -0.00003 -0.00004 0.00006 0.00004 -0.00002 0.00004 -0.00007 -0.00007 -0.00008 0.00010 0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00010 0.00004 -0.00005 -0.00008 0.00001 0.00004 -0.00005 -0.00003 -0.00006 0.00009 0.00011 -0.00009 -0.00002 -0.00006 0.00007 -0.00001 -0.00038 0.00036 -0.00001 0.00003 -0.00006 0.00006 -0.00008 -0.00013 0.00004 0.00014 0.00004 -0.00001 0.00017 -0.00029 0.00015 -0.00002 0.00006 -0.00007 0.00005 -0.00015 0.00010 -0.00072 -0.00089 -0.00069 0.00056 0.00026 -0.00042 0.00012 -0.00036 0.00018 -0.00046 0.00008 0.00021 0.00034 0.00027 -0.00002 0.00011 0.00004 0.00040 0.00052 0.00045 0.00001 -0.00001 0.00005 0.00016 0.00013 0.00019 -0.00015 -0.00018 -0.00012 -0.00040 -0.00036 -0.00039 -0.00053 -0.00048 -0.00051 -0.00021 -0.00017 -0.00020 -0.00034 -0.00031 0.00000 -0.00055 -0.00053 -0.00022 -0.00016 -0.00013 0.00018 -0.00165 -0.00161 -0.00167 -0.00186 -0.00182 -0.00189 -0.00216 -0.00212 -0.00219 -0.00025 -0.00035 -0.00053 -0.00007 -0.00018 -0.00035 0.00031 0.00020 0.00003 0.00033 -0.00003 -0.00009 -0.00045 0.00014 -0.00040 0.00059 0.00005 0.00014 -0.00011 -0.00046 0.00010 -0.00032 0.00010 -0.00002 -0.00065 0.00010 0.00040 -0.00023 0.00040 0.00021 0.00041 -0.00014 0.00006 0.00024 -0.00005 -0.00002 -0.00031 -0.00019 0.00012 0.00041 -0.00004 -0.00008 -0.00011 0.00029 -0.00001 -0.00004 -0.00009 0.00000 0.00007 0.00009 -0.00001 0.00005 0.00037 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00012 -0.00002 -0.00003 -0.00001 0.00003 -0.00006 0.00012 -0.00003 0.00000 -0.00005 -0.00001 0.00001 -0.00049 -0.00014 -0.00050 -0.00027 0.00010 0.00002 0.00065 -0.00124 0.00083 0.00115 -0.00045 0.00022 -0.00051 0.00020 -0.00016 -0.00003 -0.00009 -0.00011 -0.00008 0.00003 0.00003 -0.00003 0.00006 -0.00006 -0.00004 -0.00037 0.00040 -0.00003 0.00000 -0.00005 0.00005 -0.00016 0.00010 0.00014 0.00002 -0.00003 -0.00008 -0.00007 0.00006 0.00001 0.00000 -0.00019 0.00019 0.00006 0.00000 -0.00005 -0.00042 0.00058 -0.00016 -0.00040 0.00066 -0.00030 0.00008 0.00006 -0.00010 0.00075 -0.00071 0.00007 -0.00011 0.00012 -0.00012 0.00024 -0.00048 0.00018 0.00016 -0.00025 0.00016 0.00015 -0.00008 -0.00008 0.00053 -0.00027 0.00046 -0.00047 -0.00087 -0.00090 0.00010 -0.00071 0.00029 -0.00107 -0.00007 0.00069 0.00082 0.00077 0.00007 0.00019 0.00014 0.00109 0.00121 0.00116 -0.00036 -0.00034 -0.00005 0.00005 0.00007 0.00036 -0.00065 -0.00062 -0.00033 -0.00116 -0.00117 -0.00111 -0.00147 -0.00148 -0.00142 -0.00074 -0.00074 -0.00069 -0.00104 -0.00076 -0.00064 -0.00118 -0.00090 -0.00078 -0.00029 -0.00001 0.00011 0.00181 0.00170 0.00113 0.00055 0.00044 -0.00013 0.00004 -0.00007 -0.00064 -0.00102 -0.00098 -0.00097 -0.00028 -0.00025 -0.00024 0.00058 0.00061 0.00062 0.00086 0.00078 0.00007 -0.00001 -0.00071 -0.00095 0.00013 -0.00010 0.00017 0.00003 -0.00019 0.00005 -0.00021 -0.00012 0.00056 -0.00131 0.00011 0.00051 -0.00078 0.00107 -0.00010 0.00001 -0.00018 -0.00007 0.00041 0.00001 0.00027 -0.00013 4.39448 3.40599 3.50264 3.59800 3.58911 3.58821 3.60847 3.59548 3.59471 2.64649 2.66470 2.65870 2.54313 2.57828 2.57653 2.58996 2.59125 2.08810 2.08805 2.08924 2.08713 2.08941 2.08642 2.08724 2.08638 2.08936 2.71077 2.68528 2.05643 2.08697 2.09110 2.08701 2.08275 2.09214 2.08656 2.08657 2.09200 2.08269 2.06739 1.79125 1.83029 1.86046 1.85976 1.96884 1.96954 1.96268 1.73367 1.91459 1.91674 1.94651 1.94815 1.98747 2.18851 2.26842 1.82622 1.81253 1.95827 2.08039 1.95000 1.95022 1.91566 1.89425 1.87520 1.87548 1.94186 1.93701 1.91073 1.88755 1.89330 1.89216 1.94184 1.91081 1.93711 1.89281 1.88723 1.89281 2.22254 1.86103 2.19962 1.92302 2.33066 2.02950 2.00199 2.12369 2.15751 2.10129 2.10784 2.07406 1.94115 1.92119 1.94189 1.88515 1.88759 1.88494 1.91504 1.92708 1.93258 1.90114 1.89787 1.88948 1.93415 1.92664 1.91417 1.88964 1.89760 1.90099 2.22453 2.03406 2.02460 3.13927 -1.10210 1.09480 0.00537 -3.13485 -3.13747 -0.00587 1.05408 -2.09750 -1.04538 2.08623 -1.06046 1.06569 -3.13873 0.95729 3.08344 -1.12098 -3.07771 -0.95157 1.12719 1.08510 -3.09537 -1.00737 -0.91449 1.18822 -3.00696 3.11697 -1.06350 1.02450 -1.06732 1.02458 3.11351 0.93222 3.02412 -1.17014 -3.09961 -1.00771 1.08122 1.07002 -3.12448 -1.03558 -0.94750 1.14119 -3.05310 3.09060 -1.10390 0.98500 1.11315 -3.07437 -0.98194 3.01640 -1.17112 0.92131 -1.04279 1.05289 -3.13788 0.98614 3.07950 -1.10903 -0.91913 1.17423 -3.01430 3.14090 -1.04892 1.04573 -0.00716 3.13341 -3.14084 -0.00027 -3.13316 0.00814 0.00001 3.14132 -0.00042 3.13867 0.00026 -3.14105 3.14028 -0.00010 -0.00075 3.14105 -3.13890 0.00135 0.00013 3.14151 0.00045 -3.13913 3.14103 0.00145 -0.00076 -3.14100 3.13822 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000025 0.006543 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.469284e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 15 15 15 16 16 16 17 17 17 18 3 14 4 8 9 10 15 16 17 11 13 12 13 11 18 14 18 19 20 21 22 23 24 25 26 27 12 14 28 29 30 31 32 33 34 35 36 37 38 2.3256 1.8023 1.8533 1.904 1.8993 1.8989 1.9094 1.9026 1.9023 1.4005 1.4101 1.4069 1.3457 1.3644 1.3634 1.3703 1.3712 1.105 1.105 1.1056 1.1045 1.1057 1.1041 1.1045 1.1041 1.1056 1.4345 1.4211 1.0882 1.1044 1.1066 1.1044 1.1022 1.107 1.1042 1.1042 1.1071 1.1021 1.094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 4 4 8 8 9 1 1 1 15 15 16 2 2 11 12 11 14 2 2 2 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 4 4 6 5 5 11 4 4 5 1 1 7 3 3 3 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 6 6 7 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 14 8 9 10 9 10 10 15 16 17 16 17 17 11 13 13 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 12 12 11 14 14 5 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 7 38 38 102.659 104.8756 106.6253 106.572 112.8004 112.845 112.4161 99.4028 109.6503 109.7554 111.5525 111.6083 113.9034 125.3813 129.98 104.6365 103.8551 112.2067 119.2019 111.7252 111.7374 109.761 108.529 107.4446 107.4592 111.2812 110.9595 109.4784 108.1485 108.481 108.4098 111.2685 109.4755 110.9801 108.4486 108.1316 108.4545 127.346 106.6252 126.0287 110.181 133.5479 116.271 114.7022 121.6784 123.6194 120.4187 120.737 118.8443 111.2425 110.038 111.2796 108.0063 108.1473 108.0045 109.6809 110.4544 110.7246 108.9339 108.733 108.266 110.8052 110.4161 109.6634 108.2595 108.7384 108.9095 127.4473 116.5472 116.0054 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 14 14 14 3 3 8 8 9 9 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 2 2 13 13 2 2 11 11 13 13 12 12 18 18 11 11 18 18 14 14 4 4 6 6 5 5 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 3 3 3 14 14 4 4 4 4 4 4 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 13 13 13 13 12 12 13 13 11 11 18 18 14 14 18 18 12 12 12 12 14 14 14 15 16 17 7 12 11 13 11 13 11 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 12 6 12 5 28 5 28 11 14 4 28 4 12 7 38 1 12 6 38 5 14 5 14 1 7 1 179.8365 -63.13 62.7013 0.3349 -179.5634 -179.7124 -0.3422 60.4353 -120.1945 -59.8343 119.5359 -60.7994 61.0128 -179.8803 54.8451 176.6573 -64.2359 -176.4024 -54.5902 64.5167 62.1927 -177.3323 -57.7151 -52.3991 68.0759 -172.3069 178.6265 -60.8985 58.7187 -61.0865 58.771 178.4546 53.4966 173.3541 -66.9623 -177.5522 -57.6947 61.9889 61.3672 -178.976 -59.2977 -54.2203 65.4365 -174.8852 177.0952 -63.2481 56.4303 63.6749 -176.2454 -56.3259 172.7951 -67.1253 52.7943 -59.7496 60.3301 -179.7504 56.5599 176.4986 -63.4872 -52.6462 67.2925 -172.6933 179.9273 -60.134 59.8802 -0.4592 179.4863 -179.9605 -0.0149 -179.4761 0.5211 -0.0068 179.9904 -0.0342 179.8307 0.0255 -179.9717 179.9367 0.0013 -0.075 180.0438 -179.852 0.0482 0.0519 179.9337 0.0314 -179.8595 179.9778 0.087 -0.067 -179.967 179.7916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 276.3804999999998 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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 H 1S 2S 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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|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 0.74098 1.22743 0.97679 1.00840 1.04896 0.89971 1.79319 1.80723 1.79850 0.21132 0.20895 0.21085 0.63943 0.81951 0.69968 0.40546 0.82229 0.73395 0.74951 1.22059 0.89605 1.08477 0.80782 0.24456 1.97165 1.97664 1.97701 0.01296 0.00907 0.00925 0.37731 0.46913 0.46292 0.06523 0.12896 0.15604 0.74957 1.22052 0.89642 1.08452 0.81482 0.34735 1.97601 1.97732 1.97315 0.00931 0.00887 0.01015 0.45482 0.46544 0.42955 0.19682 0.22493 0.13764 1.15915 0.83094 0.81916 0.80737 1.06898 0.98416 1.08656 0.29040 0.13477 0.42034 1.15973 0.83027 0.88642 0.75168 1.02883 0.99975 0.91288 0.05015 0.10167 0.27131 1.15974 0.83027 0.88939 0.73573 1.09040 0.95075 0.90119 0.18421 -0.01796 0.27686 1.15976 0.83024 0.89257 0.73574 1.06463 1.01491 0.85793 0.10351 0.02659 0.22026 1.17411 0.81444 0.70386 0.82914 0.92030 0.94073 0.91783 0.26003 0.25688 0.22064 1.17412 0.81441 0.70495 0.82131 0.91498 0.92606 0.93607 0.21836 0.23623 0.26378 1.17412 0.81442 0.70501 0.82255 0.91771 0.93562 0.92386 0.23479 0.25221 0.22584 1.17421 0.81387 0.77258 0.21042 0.89295 0.88771 0.85411 0.07756 -0.02147 0.17825 1.17417 0.81379 0.76460 0.28377 0.94081 0.88230 0.85343 -0.10280 0.08899 0.20441 1.17436 0.81406 0.78051 0.43238 0.87624 0.91172 0.80555 0.10644 0.14390 0.19053 1.17434 0.81394 0.74706 0.67168 0.90652 0.89738 0.78577 0.11096 0.11562 0.18817 1.17410 0.81443 0.70595 0.82129 0.93641 0.92602 0.92402 0.25016 0.23436 0.22814 1.17411 0.81439 0.70609 0.81286 0.92781 0.93395 0.92284 0.22656 0.24595 0.22972 1.17411 0.81441 0.70585 0.81250 0.91911 0.93984 0.92594 0.22873 0.24340 0.22607 1.17440 0.81416 0.78262 0.47464 0.84224 0.95957 0.78334 0.21740 0.17728 0.20577 0.50749 0.24963 0.50729 0.24801 0.50498 0.23566 0.50757 0.25638 0.50625 0.25515 0.50478 0.22351 0.50733 0.25476 0.50485 0.22501 0.50576 0.25507 0.51516 0.20289 0.50537 0.23816 0.50488 0.25293 0.50534 0.23900 0.50725 0.25033 0.50673 0.25721 0.50379 0.22686 0.50459 0.23535 0.50650 0.26011 0.50584 0.24043 0.52020 0.22536 -3.4290 2.3776 2.7370 4.9902 -113.5666 -133.0229 -134.8771 -0.3035 8.1108 0.8402 13.5890 -5.8674 -7.7215 -0.3035 8.1108 0.8402 -76.4345 -28.1772 -2.9589 -33.9297 28.2464 22.5344 -30.4574 -9.0429 2.9163 2.0932 -7480.1982 -1417.6687 -898.1458 5.5613 81.0227 -2.0699 -33.9779 93.8697 0.2584 -1603.3815 -1485.5403 -396.1672 1.9569 29.4523 -0.6241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.3804999999998 AuxInfo=1/0/N:8,9,10,15,16,17,18,13,12,11,14,6,7,5,4,1,2,3/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:38SSiSiNN2N2N2CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s2;s2;s2;s4s6;s5s11;s4s5;s1s7s12;s3;s3;s3;s6s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.886891 0.000000 2.325562 8.500431 0.000000 5.074917 1.853300 6.832064 0.000000 3.353551 4.121886 5.525577 2.320638 0.000000 4.673182 3.328696 5.636489 2.478150 3.645067 0.000000 2.761729 5.532111 3.196410 4.100486 3.773577 2.452080 0.000000 7.889275 1.904003 9.784074 2.978544 4.680835 5.090321 7.058226 0.000000 7.502937 1.899317 8.865604 3.009378 5.135291 3.567206 5.822264 3.167874 0.000000 7.482146 1.898857 8.837751 3.007962 5.124235 3.562127 5.807504 3.168311 3.156520 0.000000 4.111330 2.898600 5.601971 1.400509 2.330136 1.364369 2.718441 4.339823 3.585270 3.578380 0.000000 2.808155 4.079675 4.627537 2.273491 1.406884 2.494317 2.403366 5.167796 4.841440 4.829361 1.434483 0.000000 4.637397 2.963332 6.708027 1.410098 1.345720 3.560495 4.497271 3.335780 4.167212 4.161093 2.224374 2.167265 0.000000 1.802307 5.302637 3.239385 3.593996 2.598758 2.871066 1.370349 6.546713 5.849718 5.833711 2.425215 1.421055 3.576832 0.000000 3.241109 10.029509 1.909366 8.262174 6.577029 7.395509 5.008655 11.123066 10.489545 10.458432 7.164541 5.990498 7.876619 4.739363 0.000000 3.464707 8.688010 1.902648 7.171337 6.206876 5.677082 3.413402 10.101504 8.638003 9.176316 5.886712 5.168302 7.250191 3.840147 3.151956 0.000000 3.466611 8.665268 1.902261 7.156366 6.197207 5.665803 3.412366 10.076983 9.179353 8.585957 5.874846 5.160116 7.236491 3.837047 3.152680 3.189317 0.000000 4.035174 4.683188 4.516850 3.618379 4.105742 1.363416 1.371235 6.401755 4.814283 4.804341 2.264184 2.725338 4.426604 2.364676 6.363324 4.484553 4.478339 0.000000 7.827122 2.530565 9.806835 3.200847 4.569508 5.435555 7.229196 1.104987 3.368429 4.123745 4.560669 5.213138 3.270140 6.605973 11.055717 10.046398 10.303981 6.688969 0.000000 7.819664 2.530710 9.796038 3.202892 4.566565 5.435526 7.225276 1.104959 4.123734 3.367411 4.560275 5.210278 3.269748 6.601324 11.042791 10.317191 10.012249 6.687077 1.793861 0.000000 8.946731 2.504167 10.781621 3.949722 5.775643 5.830470 7.954079 1.105554 3.412856 3.415879 5.250160 6.192073 4.432672 7.543141 12.171273 11.037201 11.010409 7.179633 1.782047 1.782190 0.000000 7.466820 2.519907 8.920632 3.243280 5.056692 4.062606 6.054367 3.341428 1.104454 4.110801 3.870040 4.914643 4.131451 5.943248 10.449197 8.601838 9.456735 5.211971 3.168039 4.352771 3.665293 0.000000 8.587156 2.516412 9.900614 3.982951 6.177125 4.474252 6.808982 3.462751 1.105679 3.390915 4.610649 5.908766 5.133224 6.909494 11.556914 9.634142 10.132564 5.713638 3.759836 4.467993 3.345406 1.789719 0.000000 7.113150 2.494980 8.232914 3.176426 5.196008 2.904147 5.141356 4.100898 1.104089 3.349152 3.296909 4.607950 4.452468 5.395261 9.941271 7.886646 8.482507 4.027669 4.342845 4.953972 4.422983 1.792182 1.792375 0.000000 7.417309 2.519364 8.858785 3.231867 5.027337 4.040265 6.014299 3.350124 4.110560 1.104524 3.845657 4.881043 4.113496 5.901620 10.382141 9.420784 8.515532 5.180533 4.358105 3.175519 3.682201 4.966836 4.405157 4.348298 0.000000 7.104527 2.494507 8.214791 3.183814 5.197719 2.904353 5.134649 4.102144 3.340699 1.104069 3.299411 4.607502 4.457562 5.390032 9.921406 8.483256 7.846941 4.023054 4.954602 4.347188 4.422522 4.346134 3.664945 3.158443 1.791857 0.000000 8.571359 2.516235 9.881034 3.982246 6.166105 4.479727 6.803892 3.454201 3.400044 1.105627 4.609760 5.900982 5.124937 6.900131 11.532281 10.143523 9.587369 5.715232 4.462172 3.744702 3.338646 4.408568 3.265297 3.690630 1.789541 1.792819 0.000000 5.498480 3.210616 7.663530 2.187302 2.148683 4.560861 5.579891 2.918522 4.514930 4.511168 3.264666 3.222505 1.088223 4.609184 8.708078 8.244242 8.229252 5.498241 2.693959 2.694817 4.011240 4.384681 5.365329 5.023857 4.374538 5.030308 5.355740 0.000000 3.360530 10.157979 2.528517 8.363223 6.559605 7.684028 5.380385 11.153517 10.540494 10.777390 7.345687 6.109229 7.875292 4.959639 1.104396 3.333446 4.109020 6.734619 10.976702 11.110589 12.216667 10.384150 11.626959 10.043493 10.742886 10.305202 11.853108 8.646627 0.000000 4.270224 10.937836 2.513579 9.209163 7.622383 8.148924 5.709595 12.110054 11.328154 11.289757 8.048580 6.950599 8.902696 5.636375 1.106569 3.407014 3.389368 7.018790 12.067614 12.050891 13.142368 11.313999 12.377463 10.712819 11.235152 10.684691 12.346627 9.763222 1.788780 0.000000 3.338946 10.129666 2.529010 8.336831 6.529290 7.669452 5.373202 11.119371 10.779912 10.486683 7.324616 6.085877 7.844306 4.942799 1.104382 4.107675 3.352370 6.726628 11.086735 10.929716 12.182242 10.777464 11.848740 10.301050 10.294470 10.007180 11.576975 8.612534 1.788606 1.788749 0.000000 3.632652 7.906601 2.499470 6.517078 5.885448 4.811695 2.741750 9.421665 7.744014 8.356194 5.194835 4.708893 6.783287 3.460503 4.091413 1.102172 3.398938 3.599769 9.413686 9.709466 10.305401 7.761125 8.703397 6.932685 8.685918 7.619709 9.279268 7.816414 4.314451 4.417780 4.946033 0.000000 4.454286 9.650467 2.513520 8.188072 7.288306 6.534664 4.293604 11.124910 9.540454 10.040236 6.869188 6.216153 8.322545 4.862424 3.426836 1.107047 3.417600 5.269113 11.098994 11.349799 12.038794 9.538298 10.500808 8.728024 10.296117 9.281489 10.980789 9.328877 3.703866 3.315617 4.439741 1.797821 0.000000 3.579558 8.865306 2.515186 7.313547 6.205226 6.078644 3.963392 10.161622 8.734871 9.565584 6.132738 5.326421 7.269611 4.127815 3.312268 1.104175 4.131851 5.027184 9.986069 10.412897 11.115235 8.558219 9.753797 8.051718 9.840590 8.957045 10.535530 8.198841 3.116228 3.654516 4.315451 1.793231 1.791929 0.000000 3.585446 8.833906 2.515923 7.294139 6.193726 6.065212 3.964824 10.127116 9.559871 8.672444 6.118341 5.317540 7.251901 4.126641 3.313424 4.132620 1.104164 5.021227 10.390629 9.941667 11.077203 9.867501 10.514593 8.949017 8.460759 8.005021 9.692956 8.178949 4.325660 3.627866 3.137253 4.397517 4.416280 4.971655 0.000000 4.455613 9.627882 2.512654 8.173304 7.279248 6.522564 4.290783 11.100832 10.044453 9.486913 6.857226 6.208111 8.309456 4.858748 3.428608 3.415350 1.107063 5.261385 11.337884 11.064692 12.012242 10.334527 10.970170 9.282211 9.449987 8.685487 10.453087 9.314606 4.433638 3.298213 3.732923 3.719712 3.275541 4.414514 1.791860 0.000000 3.632904 7.879812 2.498835 6.498755 5.873195 4.797191 2.739486 9.393327 8.352062 7.690779 5.179732 4.698062 6.766580 3.455443 4.091615 3.399605 1.102115 3.591234 9.690924 9.377603 10.274699 8.712572 9.259918 7.613424 7.675881 6.890822 8.656274 7.798453 4.947412 4.404115 4.327777 3.242177 3.723803 4.396723 1.793238 1.797515 0.000000 4.857222 5.345054 4.879267 4.542850 5.198957 2.095008 2.095865 7.162734 5.255057 5.246099 3.260889 3.818780 5.466944 3.331329 6.783527 4.614220 4.609155 1.094013 7.507777 7.505973 7.844159 5.735984 6.030480 4.324209 5.706428 4.317701 6.035091 6.523682 7.228331 7.297168 7.225806 3.629343 5.211772 5.277213 5.272450 5.204432 3.622767 0.000000 0.8338384 0.1370452 0.1278258 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 61860 LenC2= 10794 LenP2D= 32155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.73D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1625.43833261325 -1625.58175720130 -0.143424588058 -1625.93368913285 -0.351931931544 -1625.88235057470 0.051338558148 -1625.99658632145 -0.114235746745 -1626.00078248110 -0.004196159652 -1626.00131551205 -0.000533030953 -1626.00138480334 -0.000069291292 -1626.00139240474 -0.000007601396 -1626.00152612259 -0.000133717855 -1626.00152692461 -0.000000802014 -1626.00152667582 0.000000248785 -1626.00152755585 -0.000000880027 -1626.00152757645 -0.000000020597 -1626.00152757732 -0.000000000875 -1626.00152757751 -0.000000000188 -1626.00152757751 -0.000000000006 -1626.00152758 17 1.621443072866e+03 -7.313030168985e+03 2.326019371035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34909019e+00 9.35409822e-01 1.07682161e+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 16 14 14 7 7 7 7 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 0.008822745 -0.006204904 -0.041970366 -0.064079905 -0.011066687 0.024367782 0.007513548 0.006701764 0.020866592 -0.019794601 0.002721166 0.002977018 0.028847616 0.027804349 -0.015346093 -0.006147428 -0.006268068 0.004057359 0.005161851 -0.007319833 0.000863281 0.012653064 -0.000831145 -0.003106115 0.008012309 0.001458857 -0.004363068 0.011549490 0.001170730 -0.003271880 -0.021242684 -0.008836670 0.007286916 0.017043866 0.005067238 -0.008272222 0.002182964 0.018999344 -0.006311362 0.024632470 -0.000145447 0.000214521 0.005326474 0.001039246 -0.009551560 -0.005206956 0.007771352 0.004409406 0.001077272 -0.007500660 0.006403072 -0.004547897 -0.025244311 0.007243493 0.001199286 0.007763711 0.003393102 -0.001832538 0.004616936 -0.006868804 -0.005065737 -0.002078615 0.002123134 0.003023191 0.003922626 0.006563655 -0.006767227 0.000520972 0.001292350 0.002765824 -0.005996114 0.001803536 -0.001827876 -0.000600057 -0.008135104 0.001840587 -0.006692267 -0.000026669 -0.005911372 0.001490944 0.002919836 -0.002622523 0.002350451 -0.000031989 0.000357873 0.005174495 -0.004668055 0.002496162 0.002090394 0.006476772 0.004572388 -0.003955233 -0.003217033 -0.006616191 -0.001307512 0.001760551 0.004184299 0.003104608 0.006998332 -0.002577285 0.003401629 -0.004529226 0.002259749 -0.005161412 -0.002805615 0.004267522 0.002719737 0.006997030 -0.005472563 -0.003876679 0.001620576 -0.000077766 -0.006804936 0.001836849 0.064079905 0.011128699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1626.04369829334 -1626.04370283699 -0.000004543647 -1626.04378916593 -0.000086328939 -1626.04378848001 0.000000685915 -1626.04379020786 -0.000001727847 -1626.04379050482 -0.000000296959 -1626.04379063914 -0.000000134323 -1626.04379064139 -0.000000002249 -1626.04379064149 -0.000000000095 -1626.04379064154 -0.000000000058 -1626.04379064 10 1.619838992172e+03 -7.186808657935e+03 2.264229148542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.072391 -65.481232 -65.462089 -14.045984 -14.011198 -14.005297 -14.000280 -9.979094 -9.976960 -9.969244 -9.965484 -9.941030 -9.893986 -9.883314 -9.883282 -9.875677 -9.871187 -9.871044 -7.674228 -5.697005 -5.690632 -5.685706 -5.100477 -5.081723 -3.513436 -3.509819 -3.509362 -3.495309 -3.490706 -3.490352 -0.946000 -0.897832 -0.831539 -0.792951 -0.718116 -0.670792 -0.662066 -0.641583 -0.631675 -0.624428 -0.613014 -0.610767 -0.592093 -0.585389 -0.539019 -0.504987 -0.469601 -0.452002 -0.419588 -0.416302 -0.412278 -0.397598 -0.383161 -0.382005 -0.374702 -0.373106 -0.363592 -0.363244 -0.361247 -0.360264 -0.352663 -0.351264 -0.350927 -0.345986 -0.343905 -0.335808 -0.330505 -0.310522 -0.288817 -0.288340 -0.273372 -0.269425 -0.260938 -0.251227 -0.241892 -0.238360 -0.229215 -0.202047 -0.195182 -0.073995 -0.046742 -0.011356 0.000219 0.022110 0.031546 0.050979 0.057170 0.058741 0.064084 0.076124 0.085436 0.095630 0.098754 0.102377 0.116728 0.119163 0.124077 0.131506 0.131974 0.136700 0.145227 0.153225 0.159753 0.165348 0.172516 0.172873 0.180795 0.182502 0.184140 0.185853 0.191566 0.193326 0.194301 0.206499 0.208604 0.222678 0.225356 0.238878 0.243043 0.244513 0.248784 0.251161 0.256518 0.261280 0.263209 0.268564 0.274113 0.277898 0.288211 0.291140 0.299390 0.301541 0.307835 0.317449 0.322593 0.336006 0.339304 0.343171 0.354012 0.360181 0.361682 0.370253 0.380850 0.393184 0.394426 0.399011 0.428154 0.442588 0.445152 0.451793 0.458946 0.472878 0.475030 0.486777 0.501192 0.506255 0.511016 0.518517 0.529675 0.556116 0.559625 0.593502 0.593546 0.608072 0.635246 0.639551 0.646173 0.669829 0.686588 0.687550 0.692963 0.725982 0.752564 0.772858 0.812110 0.833950 0.841275 0.852463 0.862058 0.881061 0.893407 0.900335 0.906233 0.916334 0.927285 0.963580 0.979815 1.016373 1.040790 1.045287 1.063595 1.077760 1.078216 1.088852 1.091243 1.095733 1.104723 1.111732 1.120675 1.131417 1.133120 1.138534 1.139008 1.143523 1.155450 1.172516 1.194888 1.205558 1.259497 1.271632 1.437932 1.441922 1.451819 1.517804 4.886769 4.969346 4.976503 5.003577 5.058216 5.069099 5.157210 5.181268 5.310971 5.584412 5.600173 7.501376 22.364019 22.461924 22.498191 22.574889 22.591047 22.591145 22.597694 22.600762 22.607539 22.618465 22.729442 31.494404 31.522233 31.539016 31.564692 142.922846 142.948819 191.760360 121.095867 92.155681 92.155393 22.045428 22.045803 22.045566 22.046928 15.955508 15.952973 15.955290 15.956046 15.951380 15.955769 15.955417 15.955438 15.956056 15.955688 15.955704 18.391686 17.451753 17.461755 17.469758 13.059148 13.058936 12.093934 12.095468 12.097930 12.094867 12.096636 12.097909 1.764615 1.855177 2.055053 2.169101 1.907017 1.800613 1.433738 1.469036 1.328724 1.323959 1.323198 1.323134 1.793156 1.775416 1.793969 1.632150 1.633483 1.661602 1.560161 1.108317 1.486197 1.367318 1.277108 0.940863 1.037924 0.983865 0.993689 0.928566 1.019183 0.978345 1.101690 1.003040 1.074968 1.398048 1.068579 1.022766 1.679301 1.362907 1.328548 1.339473 1.320863 1.334482 1.985112 1.825704 1.575506 1.555141 1.915321 1.975989 1.761667 1.753532 1.821845 1.908288 2.002232 2.017041 1.346249 1.431287 1.550536 1.474508 1.241172 1.227303 1.369344 2.031632 1.162289 1.594353 0.751811 1.363039 1.298061 0.848591 1.126864 1.097682 1.354170 1.325396 1.107862 1.079011 1.254925 1.308196 1.316458 1.310902 1.076126 1.368659 1.454801 1.175547 1.154836 1.580556 1.265655 1.900604 1.609500 1.326662 1.435661 1.536621 1.583184 1.664981 1.525244 1.525687 1.654178 1.565110 1.484340 1.679002 1.753326 1.712745 1.746030 1.416995 1.416924 1.845616 1.451997 1.238492 1.296663 1.415592 2.159927 1.555174 2.312637 1.355279 1.152941 1.979727 1.174297 2.382782 2.475570 1.420160 2.420971 2.452729 2.381488 1.735113 2.081335 2.754030 2.632209 2.566193 2.773371 2.267748 2.128643 2.966327 2.856660 2.389503 2.486322 2.857250 2.072954 2.120223 2.517666 2.197760 2.454973 2.156293 2.336458 2.192021 2.452046 2.615898 2.608588 2.674006 2.651298 2.808292 2.799756 2.652399 2.855081 2.886085 2.816875 2.825127 2.928318 2.901584 3.021151 2.784349 2.656966 2.683848 2.662978 2.646909 2.657464 2.724602 2.565201 2.621416 2.624026 2.587503 2.745144 2.750058 2.607777 2.681675 2.687112 2.603083 2.746246 2.707131 2.805004 2.832303 2.864792 2.702798 4.141449 3.899737 3.896330 4.288039 9.891632 9.673894 9.858022 9.791084 9.851164 9.769596 13.654316 13.789230 13.968073 21.820969 22.020350 29.788646 57.406972 57.400777 57.397910 57.396976 57.392508 57.396675 57.398468 57.391955 57.399230 57.393482 57.393649 80.071814 80.071840 80.070142 80.068558 369.830982 369.876940 495.298965 1.619838992172D+03 PT7010.200S 2017-07-16T12:05:38.000+02:00 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 S Si Si N N N N 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 -0.052643 1.380539 1.022786 -0.601825 0.007311 -0.000578 0.093854 -1.037960 -1.010278 -1.006128 0.159806 0.096525 -0.235680 -0.411446 -1.014888 -0.994280 -0.989950 -0.431413 0.242885 0.244699 0.259365 0.236047 0.238602 0.271706 0.237904 0.270133 0.239171 0.281949 0.256475 0.242193 0.255654 0.242422 0.236066 0.269349 0.260059 0.233392 0.253734 0.254441 0.00000 -14.00530 -14.00028 -9.97909 -9.97696 -9.96924 -9.96548 -9.94103 -9.89399 -9.88331 -9.88328 -9.87568 -9.87119 -9.87104 -7.67423 -5.69700 -5.69063 -5.68571 -5.10048 -5.08172 -3.51344 -3.50982 -3.50936 -3.49531 -3.49071 -3.49035 -0.94600 -0.89783 -0.83154 -0.79295 -0.71812 -0.67079 -0.66207 -0.64158 -0.63168 -0.62443 -0.61301 -0.61077 -0.59209 -0.58539 -0.53902 -0.50499 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1.01417 -0.05191 -0.15610 0.40287 -1.83803 -0.11877 0.04126 -0.17056 -0.47848 0.61680 -0.17942 -1.09919 0.20767 -0.12860 -0.63430 -0.00524 -0.00563 0.28025 -0.97410 -0.10962 0.49223 0.19862 0.32010 0.00118 0.00250 0.03744 -0.44754 -0.47766 -0.66137 0.05770 0.29419 0.01301 0.00475 0.02837 -1.91679 -0.22563 -0.20871 -0.15623 0.01111 -1.78051 0.04911 -0.66848 0.89647 -1.76791 2.07152 -0.30413 0.90093 -1.55790 0.35451 0.02072 -0.00032 0.00042 -0.03738 0.06006 0.03731 -0.00070 -0.05174 -0.01818 -0.15464 -0.07186 -0.08831 -0.13972 -0.04287 0.04132 0.00659 -0.00527 -0.02299 -0.02986 -0.00040 -0.02086 -0.02242 0.07437 -0.06006 -0.08380 -0.05692 -0.02084 -0.02537 -0.01945 -0.01963 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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|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 0.74105 1.22733 0.97826 1.00762 1.05875 0.94314 1.79021 1.80226 1.80304 0.21185 0.21055 0.21043 0.59647 0.74257 0.75248 0.36791 0.80564 0.82818 0.74955 1.22056 0.89652 1.08470 0.81842 0.26656 1.96831 1.97666 1.97705 0.01428 0.00931 0.00908 0.35051 0.46277 0.46794 0.09354 0.12161 0.12476 0.74960 1.22048 0.89724 1.08417 0.82114 0.38559 1.97013 1.97564 1.97556 0.01212 0.00970 0.00975 0.38845 0.44841 0.44688 0.19345 0.17076 0.17770 1.15933 0.83089 0.82126 0.83698 1.02144 1.01524 1.01930 0.29661 0.28386 0.29746 1.15987 0.83020 0.89471 0.77563 0.96867 0.97182 0.95098 0.00134 0.24893 0.24110 1.15974 0.83030 0.88523 0.74703 1.06373 0.94219 0.92561 0.13009 0.18267 0.17952 1.15971 0.83035 0.87818 0.75878 1.10658 0.91444 0.91790 0.20190 0.11334 0.14973 1.17414 0.81447 0.70261 0.84184 0.92094 0.92035 0.92089 0.26448 0.24230 0.24207 1.17414 0.81444 0.70349 0.83756 0.91760 0.91799 0.92800 0.23107 0.22948 0.26634 1.17414 0.81444 0.70354 0.83726 0.91687 0.92775 0.91915 0.22987 0.26525 0.23170 1.17432 0.81400 0.76948 0.26761 0.86188 0.86411 0.85655 0.00746 0.10403 0.10809 1.17427 0.81390 0.75876 0.36544 0.92012 0.85007 0.84975 -0.18747 0.16646 0.16572 1.17445 0.81412 0.78131 0.44426 0.89524 0.82751 0.83161 0.07718 0.17330 0.17915 1.17444 0.81393 0.74938 0.68440 0.90205 0.82398 0.81896 0.04726 0.13853 0.15558 1.17416 0.81446 0.70320 0.83247 0.91651 0.91834 0.91774 0.25076 0.24165 0.24038 1.17416 0.81443 0.70385 0.83702 0.92125 0.91633 0.91674 0.23318 0.22830 0.25406 1.17416 0.81443 0.70384 0.83724 0.92117 0.91774 0.91564 0.23264 0.25471 0.22811 1.17445 0.81422 0.78090 0.47548 0.83939 0.86554 0.85572 0.21182 0.18803 0.18971 0.50218 0.25003 0.50219 0.24994 0.50130 0.24549 0.50216 0.25471 0.50158 0.26250 0.49907 0.21934 0.50211 0.25454 0.49908 0.21964 0.50161 0.26241 0.51369 0.22158 0.50198 0.24617 0.50157 0.26168 0.50195 0.24570 0.49966 0.21931 0.50162 0.26908 0.50201 0.25348 0.50198 0.25346 0.50160 0.26896 0.49969 0.21934 0.51600 0.24108 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 S Si Si N N N N 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 -0.077732 1.387880 1.063256 -0.582367 -0.043258 -0.046114 -0.030909 -1.044093 -1.020116 -1.019975 0.172482 0.122980 -0.198137 -0.308501 -1.009685 -0.999320 -0.999683 -0.395260 0.247793 0.247865 0.253212 0.243124 0.235926 0.281591 0.243351 0.281276 0.235984 0.264734 0.251842 0.236751 0.252355 0.281035 0.229304 0.244517 0.244561 0.229446 0.280964 0.242922 0.00000 -1.18153114e+00 -5.71785631e-01 4.37352219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0032 -1.4533 1.1116 3.5167 -96.5516 -136.0696 -133.1984 -7.0726 6.9779 2.9674 25.3882 -14.1297 -11.2585 -7.0726 6.9779 2.9674 -62.5286 -179.0806 -79.8474 -23.6851 -44.6506 -19.3949 -13.9792 -65.0817 -14.7873 6.9682 -8913.0393 -1221.7657 -1082.4050 -71.5095 -193.6763 -53.2228 148.0436 -264.3556 128.8793 -1821.0909 -1799.2746 -374.6757 34.5576 -67.3982 -28.5795 0 -1626.0437906 7.697E-9 4.429E-5 18.8755276,-10.5050967,-8.3704309,-5.2583013,5.1878761,2.2062246 C01 [X(C11H20N4S1Si2)] -1.1815311 -0.5717856 0.4373522 @ 0.000174076 0.000070841 -0.000063813 -0.000097552 -0.000025361 0.000048233 -0.000151516 -0.000009724 -0.000014416 0.000025778 -0.000056774 -0.000018907 -0.000001353 0.000029838 -0.000057473 -0.000030849 0.000041734 0.000001090 0.000033630 -0.000022901 0.000099979 0.000071377 0.000015148 -0.000014845 0.000016979 0.000005198 -0.000015671 0.000052418 0.000038294 -0.000027095 -0.000037178 0.000025427 0.000019628 0.000086781 -0.000067955 0.000126267 0.000013290 0.000001111 0.000017280 -0.000175324 0.000044532 -0.000088055 0.000066560 0.000006334 0.000003836 -0.000009004 -0.000024718 0.000017690 0.000001234 -0.000014577 0.000032290 0.000040345 -0.000086128 -0.000119355 -0.000009543 -0.000008668 -0.000010279 -0.000016248 -0.000010337 0.000002393 -0.000018558 -0.000003637 0.000006265 0.000003420 0.000008190 -0.000012874 -0.000001264 0.000013301 0.000010459 -0.000004259 0.000010645 -0.000000062 -0.000015207 -0.000001068 0.000009037 -0.000006527 -0.000005566 0.000001403 -0.000007488 -0.000013571 0.000016639 -0.000000964 -0.000013972 -0.000007086 -0.000031150 -0.000003975 0.000001002 0.000006421 0.000026115 -0.000019319 -0.000006525 -0.000017885 -0.000004681 0.000003402 0.000016110 0.000008182 0.000023709 -0.000003060 -0.000015058 0.000007655 -0.000002446 -0.000003417 -0.000014439 -0.000017998 0.000007967 0.000006340 0.000029980 0.000018772 0.000008935 -0.000017755 -0.000003060 -0.000007405 0.000045279 0.000047054 276.3804999999998 AuxInfo=1/0/N:8,9,10,15,16,17,18,13,12,11,14,6,7,5,4,1,2,3/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:38SSiSiNN2N2N2CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s2;s2;s2;s4s6;s5s11;s4s5;s1s7s12;s3;s3;s3;s6s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000131479 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H20N4SSi2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.3804999999998 0 1 AuxInfo=1/0/N:8,9,10,15,16,17,18,13,12,11,14,6,7,5,4,1,2,3/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:38SSiSiNN2N2N2CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s2;s2;s2;s4s6;s5s11;s4s5;s1s7s12;s3;s3;s3;s6s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32700.inp" -scrdir="/scratch/" chk=000131479-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 000131479 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 32 28 28 14 14 14 14 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 31.9720718 27.9769284 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000062 0.067840 0.023132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.171551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.6967493039 244 548 244 79 79 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 38 38 38 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 0 276.3804999999998 AuxInfo=1/0/N:8,9,10,15,16,17,18,13,12,11,14,6,7,5,4,1,2,3/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:38SSiSiNN2N2N2CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s2;s2;s2;s4s6;s5s11;s4s5;s1s7s12;s3;s3;s3;s6s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.886890 0.000000 2.325562 8.500431 0.000000 5.074917 1.853300 6.832064 0.000000 3.353552 4.121886 5.525578 2.320637 0.000000 4.673183 3.328695 5.636490 2.478150 3.645067 0.000000 2.761729 5.532111 3.196410 4.100486 3.773577 2.452080 0.000000 7.889275 1.904004 9.784074 2.978545 4.680836 5.090320 7.058227 0.000000 7.502937 1.899316 8.865604 3.009378 5.135291 3.567205 5.822264 3.167874 0.000000 7.482146 1.898856 8.837751 3.007963 5.124234 3.562126 5.807504 3.168311 3.156519 0.000000 4.111330 2.898600 5.601971 1.400509 2.330136 1.364369 2.718441 4.339824 3.585270 3.578380 0.000000 2.808155 4.079675 4.627538 2.273490 1.406884 2.494317 2.403366 5.167797 4.841440 4.829361 1.434483 0.000000 4.637396 2.963332 6.708027 1.410098 1.345720 3.560495 4.497270 3.335780 4.167212 4.161093 2.224374 2.167265 0.000000 1.802307 5.302637 3.239385 3.593995 2.598759 2.871066 1.370349 6.546714 5.849718 5.833711 2.425215 1.421055 3.576831 0.000000 3.241109 10.029509 1.909367 8.262174 6.577029 7.395509 5.008655 11.123067 10.489545 10.458432 7.164540 5.990498 7.876619 4.739363 0.000000 3.464707 8.688010 1.902648 7.171337 6.206877 5.677083 3.413403 10.101505 8.638003 9.176316 5.886712 5.168302 7.250191 3.840148 3.151957 0.000000 3.466610 8.665267 1.902261 7.156366 6.197207 5.665803 3.412366 10.076983 9.179352 8.585956 5.874845 5.160115 7.236490 3.837046 3.152681 3.189317 0.000000 4.035174 4.683187 4.516850 3.618378 4.105742 1.363416 1.371235 6.401755 4.814282 4.804340 2.264184 2.725338 4.426603 2.364676 6.363324 4.484554 4.478339 0.000000 7.827122 2.530565 9.806836 3.200847 4.569508 5.435554 7.229196 1.104987 3.368428 4.123744 4.560669 5.213138 3.270140 6.605973 11.055717 10.046399 10.303981 6.688968 0.000000 7.819664 2.530710 9.796038 3.202892 4.566565 5.435526 7.225275 1.104959 4.123734 3.367410 4.560276 5.210278 3.269749 6.601323 11.042791 10.317192 10.012248 6.687076 1.793862 0.000000 8.946731 2.504167 10.781621 3.949722 5.775643 5.830469 7.954078 1.105554 3.412855 3.415879 5.250160 6.192073 4.432673 7.543141 12.171274 11.037202 11.010408 7.179632 1.782048 1.782190 0.000000 7.466820 2.519907 8.920632 3.243281 5.056693 4.062605 6.054367 3.341428 1.104454 4.110801 3.870041 4.914643 4.131451 5.943249 10.449198 8.601839 9.456735 5.211971 3.168039 4.352771 3.665292 0.000000 8.587156 2.516413 9.900615 3.982952 6.177125 4.474251 6.808983 3.462751 1.105680 3.390915 4.610650 5.908767 5.133224 6.909495 11.556914 9.634143 10.132564 5.713638 3.759835 4.467993 3.345406 1.789718 0.000000 7.113150 2.494980 8.232914 3.176426 5.196008 2.904146 5.141355 4.100899 1.104089 3.349152 3.296909 4.607950 4.452468 5.395261 9.941271 7.886647 8.482506 4.027668 4.342845 4.953971 4.422983 1.792183 1.792375 0.000000 7.417310 2.519364 8.858785 3.231867 5.027337 4.040265 6.014299 3.350124 4.110559 1.104524 3.845658 4.881043 4.113496 5.901621 10.382141 9.420785 8.515531 5.180533 4.358105 3.175518 3.682200 4.966835 4.405157 4.348298 0.000000 7.104526 2.494507 8.214791 3.183815 5.197719 2.904353 5.134648 4.102145 3.340698 1.104069 3.299411 4.607502 4.457562 5.390031 9.921406 8.483256 7.846941 4.023053 4.954602 4.347188 4.422522 4.346134 3.664945 3.158443 1.791858 0.000000 8.571359 2.516236 9.881035 3.982247 6.166106 4.479727 6.803892 3.454202 3.400045 1.105628 4.609761 5.900983 5.124938 6.900132 11.532282 10.143524 9.587369 5.715232 4.462173 3.744702 3.338646 4.408568 3.265297 3.690630 1.789541 1.792820 0.000000 5.498480 3.210615 7.663530 2.187302 2.148683 4.560860 5.579891 2.918522 4.514929 4.511168 3.264666 3.222505 1.088222 4.609184 8.708077 8.244242 8.229251 5.498240 2.693959 2.694817 4.011240 4.384681 5.365329 5.023856 4.374537 5.030308 5.355740 0.000000 3.360530 10.157979 2.528517 8.363223 6.559606 7.684028 5.380385 11.153518 10.540494 10.777390 7.345687 6.109229 7.875292 4.959639 1.104395 3.333446 4.109019 6.734619 10.976703 11.110590 12.216667 10.384151 11.626959 10.043492 10.742886 10.305202 11.853109 8.646628 0.000000 4.270224 10.937836 2.513579 9.209162 7.622383 8.148925 5.709596 12.110054 11.328154 11.289757 8.048579 6.950599 8.902696 5.636375 1.106569 3.407014 3.389368 7.018790 12.067614 12.050891 13.142368 11.314000 12.377464 10.712819 11.235153 10.684691 12.346628 9.763222 1.788779 0.000000 3.338946 10.129666 2.529010 8.336831 6.529290 7.669452 5.373202 11.119371 10.779911 10.486683 7.324616 6.085877 7.844306 4.942799 1.104381 4.107675 3.352370 6.726628 11.086735 10.929716 12.182242 10.777465 11.848741 10.301049 10.294470 10.007179 11.576976 8.612534 1.788606 1.788749 0.000000 3.632652 7.906601 2.499470 6.517078 5.885448 4.811696 2.741750 9.421666 7.744014 8.356194 5.194835 4.708894 6.783287 3.460503 4.091413 1.102172 3.398938 3.599769 9.413687 9.709466 10.305401 7.761126 8.703397 6.932685 8.685919 7.619709 9.279269 7.816414 4.314451 4.417780 4.946033 0.000000 4.454285 9.650466 2.513519 8.188071 7.288306 6.534665 4.293604 11.124910 9.540454 10.040235 6.869187 6.216153 8.322545 4.862424 3.426836 1.107046 3.417600 5.269114 11.098994 11.349798 12.038793 9.538298 10.500808 8.728023 10.296117 9.281488 10.980789 9.328876 3.703865 3.315617 4.439741 1.797821 0.000000 3.579558 8.865306 2.515186 7.313547 6.205226 6.078644 3.963392 10.161622 8.734871 9.565584 6.132737 5.326421 7.269610 4.127815 3.312269 1.104174 4.131851 5.027184 9.986069 10.412896 11.115234 8.558220 9.753797 8.051718 9.840590 8.957044 10.535530 8.198840 3.116229 3.654516 4.315450 1.793231 1.791928 0.000000 3.585446 8.833906 2.515924 7.294139 6.193727 6.065213 3.964825 10.127116 9.559871 8.672444 6.118341 5.317540 7.251901 4.126641 3.313424 4.132620 1.104165 5.021228 10.390629 9.941667 11.077203 9.867502 10.514594 8.949017 8.460760 8.005022 9.692957 8.178949 4.325659 3.627866 3.137253 4.397517 4.416279 4.971655 0.000000 4.455613 9.627881 2.512653 8.173304 7.279248 6.522564 4.290783 11.100832 10.044453 9.486912 6.857225 6.208111 8.309455 4.858748 3.428608 3.415350 1.107064 5.261385 11.337883 11.064691 12.012242 10.334527 10.970170 9.282210 9.449987 8.685486 10.453087 9.314605 4.433637 3.298213 3.732923 3.719711 3.275540 4.414514 1.791860 0.000000 3.632904 7.879812 2.498835 6.498755 5.873195 4.797191 2.739486 9.393328 8.352062 7.690778 5.179731 4.698062 6.766580 3.455443 4.091615 3.399606 1.102115 3.591234 9.690924 9.377603 10.274699 8.712573 9.259919 7.613423 7.675881 6.890822 8.656274 7.798453 4.947412 4.404115 4.327777 3.242177 3.723804 4.396723 1.793238 1.797515 0.000000 4.857222 5.345054 4.879267 4.542851 5.198957 2.095009 2.095865 7.162735 5.255057 5.246099 3.260890 3.818780 5.466944 3.331329 6.783528 4.614221 4.609154 1.094014 7.507777 7.505973 7.844159 5.735985 6.030480 4.324209 5.706429 4.317700 6.035092 6.523682 7.228331 7.297168 7.225806 3.629343 5.211772 5.277213 5.272451 5.204431 3.622767 0.000000 C11H20N4SSi2 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 0 276.3804999999998 AuxInfo=1/0/N:8,9,10,15,16,17,18,13,12,11,14,6,7,5,4,1,2,3/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:38SSiSiNN2N2N2CCCC3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s2;s2;s2;s4s6;s5s11;s4s5;s1s7s12;s3;s3;s3;s6s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8338384 0.1370452 0.1278258 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= 12880 NPrTT= 61860 LenC2= 10794 LenP2D= 32155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.73D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 230 231 231 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1625.51053747271 -1625.63485183057 -0.124314357861 -1625.96667056946 -0.331818738893 -1625.89871847320 0.067952096262 -1626.03710069498 -0.138382221782 -1626.04255948149 -0.005458786503 -1626.04330837864 -0.000748897155 -1626.04344010486 -0.000131726217 -1626.04345186550 -0.000011760643 -1626.04378840147 -0.000336535971 -1626.04378792899 0.000000472485 -1626.04378896886 -0.000001039874 -1626.04378918905 -0.000000220190 -1626.04378921828 -0.000000029224 -1626.04378922040 -0.000000002121 -1626.04378922082 -0.000000000423 -1626.04378922087 -0.000000000052 -1626.04378922088 -0.000000000006 -1626.04378922 18 1.619839008124e+03 -7.186809016541e+03 2.264229469892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085217. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.64D+02 1.64D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.83D+02 3.30D+00. 114 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 8.37D-01 9.69D-02. 114 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 4.01D-04 2.88D-03. 77 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 8.29D-08 4.74D-05. 14 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.33D-11 3.99D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.33D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.177 5.002 202.754 -0.136 0.061 146.497 509.112 -1.120 428.272 -0.243 0.144 230.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2828.100S 2017-07-16T12:17:32.000+02:00 -88.07239 -65.48123 -65.46209 -14.04598 -14.01119 -14.00528 -14.00028 -9.97909 -9.97696 -9.96924 -9.96547 -9.94103 -9.89398 -9.88333 -9.88328 -9.87569 -9.87120 -9.87104 -7.67422 -5.69700 -5.69063 -5.68570 -5.10047 -5.08173 -3.51343 -3.50981 -3.50936 -3.49531 -3.49071 -3.49036 -0.94599 -0.89782 -0.83153 -0.79294 -0.71811 -0.67079 -0.66207 -0.64159 -0.63167 -0.62443 -0.61302 -0.61077 -0.59209 -0.58538 -0.53901 -0.50498 -0.46960 -0.45200 -0.41959 -0.41630 -0.41227 -0.39760 -0.38316 -0.38200 -0.37470 -0.37311 -0.36359 -0.36325 -0.36124 -0.36026 -0.35266 -0.35126 -0.35093 -0.34599 -0.34391 -0.33581 -0.33051 -0.31052 -0.28881 -0.28834 -0.27337 -0.26943 -0.26093 -0.25123 -0.24189 -0.23836 -0.22921 -0.20204 -0.19517 -0.07399 -0.04674 -0.01136 0.00021 0.02211 0.03152 0.05098 0.05716 0.05874 0.06408 0.07612 0.08545 0.09562 0.09876 0.10238 0.11670 0.11915 0.12407 0.13150 0.13197 0.13669 0.14521 0.15322 0.15975 0.16534 0.17252 0.17287 0.18080 0.18250 0.18413 0.18585 0.19155 0.19332 0.19430 0.20650 0.20860 0.22267 0.22533 0.23886 0.24301 0.24449 0.24877 0.25116 0.25651 0.26127 0.26320 0.26854 0.27409 0.27789 0.28821 0.29113 0.29939 0.30151 0.30781 0.31743 0.32257 0.33598 0.33929 0.34316 0.35399 0.36019 0.36168 0.37024 0.38086 0.39315 0.39442 0.39902 0.42818 0.44257 0.44515 0.45180 0.45894 0.47288 0.47501 0.48678 0.50121 0.50626 0.51099 0.51859 0.52969 0.55613 0.55967 0.59350 0.59354 0.60804 0.63523 0.63956 0.64616 0.66987 0.68659 0.68751 0.69297 0.72588 0.75252 0.77289 0.81214 0.83395 0.84128 0.85247 0.86207 0.88106 0.89339 0.90032 0.90624 0.91632 0.92728 0.96356 0.97980 1.01642 1.04079 1.04528 1.06355 1.07775 1.07819 1.08884 1.09124 1.09573 1.10471 1.11173 1.12066 1.13141 1.13312 1.13852 1.13900 1.14352 1.15543 1.17248 1.19485 1.20555 1.25949 1.27162 1.43797 1.44189 1.45178 1.51781 4.88676 4.96935 4.97649 5.00358 5.05820 5.06912 5.15720 5.18125 5.31097 5.58441 5.60018 7.50136 22.36402 22.46194 22.49820 22.57490 22.59105 22.59114 22.59770 22.60075 22.60754 22.61846 22.72944 31.49441 31.52224 31.53903 31.56470 142.92284 142.94882 191.76036 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 S Si Si N N N N 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 -0.077610 1.387693 1.063542 -0.582184 -0.043226 -0.046037 -0.030861 -1.043965 -1.020125 -1.019973 0.172257 0.122912 -0.198289 -0.308636 -1.009774 -0.999370 -0.999779 -0.395378 0.247787 0.247856 0.253206 0.243118 0.235922 0.281602 0.243393 0.281305 0.236017 0.264830 0.251859 0.236762 0.252365 0.281026 0.229289 0.244506 0.244570 0.229459 0.280977 0.242955 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 S Si Si N N N N C C C C C C C C C C C -0.077610 1.387693 1.063542 -0.582184 -0.043226 -0.046037 -0.030861 -0.295117 -0.259484 -0.259259 0.172257 0.122912 0.066541 -0.308636 -0.268787 -0.244549 -0.244772 -0.152423 0.00000 1.15122835e+00 -7.66296304e-01 2.13517797e-02 3.20176991e+02 5.00177863e+00 2.02753636e+02 -1.35828045e-01 6.10042875e-02 1.46496808e+02 -5.5030 -0.0017 -0.0016 -0.0014 2.0024 8.9227 24.1661 36.8608 55.2451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0237 36.2932 54.9927 58.9833 63.9700 106.9992 123.8090 128.0576 135.6678 147.1676 148.0015 149.6896 154.0021 156.5801 161.2421 165.6073 179.0258 188.3095 198.8400 203.0628 211.1652 225.3140 227.7104 247.3167 259.7406 320.0840 375.5333 388.1268 420.8682 541.1796 544.3368 592.1411 599.4116 618.7886 632.1692 654.1804 663.7664 703.2181 710.5634 713.0389 715.4392 759.7001 762.9373 795.4833 810.4270 814.9686 816.4408 818.7667 829.5179 846.5158 897.2230 918.8202 919.1154 920.8982 921.7638 922.2901 925.0657 931.2024 1035.5380 1103.3252 1156.9512 1178.3768 1258.9617 1287.4170 1290.3628 1294.7512 1299.8136 1303.9156 1308.2257 1308.6759 1320.3497 1350.0293 1391.5607 1415.5372 1430.3023 1437.2268 1442.0557 1446.1049 1447.5894 1449.7700 1450.0633 1450.8947 1455.6474 1457.9569 1465.8246 1467.4726 1502.9902 1532.5992 2984.6642 2984.9532 2986.1821 2986.2484 2987.3236 2988.3305 3084.9574 3086.4161 3086.6751 3087.9976 3090.0021 3091.6130 3093.1008 3100.3172 3102.2224 3103.0421 3117.1071 3117.6397 3162.7332 3233.0680 4.4854 3.2383 4.1113 4.5295 4.3103 3.9153 1.0394 3.1877 3.9468 1.0711 1.1339 1.6774 1.3318 1.0386 1.0592 3.0832 2.6996 3.3102 2.8326 2.6814 2.8025 4.1603 3.4698 3.6945 4.5342 6.6821 6.2797 9.0525 13.4897 7.5727 4.6606 6.1213 4.2164 5.6059 7.1744 4.9186 8.6320 3.1829 2.9646 2.9319 2.9686 1.1710 1.1717 5.5535 1.3856 7.0136 1.3614 1.4310 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