Gaussian 09 GINC-KIMIK2032 CBGUSER 000260883 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.18209999999988 0 1 AuxInfo=1/0/N:13,11,12,8,9,10,14,15,6,7,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:33SiOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s2;s1s3;s1;s8;s12;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3767.inp" -scrdir="/scratch/" chk=000260883.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260883 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 28 16 16 16 16 14 14 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 8 9 10 11 9 14 10 15 14 15 14 30 31 15 32 33 12 16 17 18 19 20 21 22 23 24 13 25 26 27 28 29 1.8602 1.9159 1.914 1.86 1.4669 1.38 1.4686 1.3781 1.2135 1.2159 1.3976 1.0093 1.0197 1.3978 1.0108 1.0107 1.5307 1.1259 1.1165 1.1109 1.1119 1.1098 1.1171 1.1031 1.1024 1.1004 1.5313 1.11 1.109 1.0948 1.0951 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 10 9 10 14 14 30 15 15 32 1 1 1 12 12 16 1 1 1 2 2 18 1 1 1 3 3 20 1 1 1 22 22 23 8 8 8 13 13 25 12 12 12 27 27 28 2 2 4 3 3 5 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 10 11 10 11 11 14 15 30 31 31 32 33 33 12 16 17 16 17 17 2 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 4 6 6 5 7 7 109.9095 110.3829 114.7222 107.6449 106.9582 106.9267 116.456 116.3861 118.1301 118.3242 115.8624 118.826 117.2217 115.2258 117.7026 105.528 108.1017 109.6534 110.2171 104.7951 116.2274 112.1366 110.943 100.1593 108.3268 108.3471 114.4466 112.2052 109.427 102.8411 109.7895 107.8041 110.633 111.0292 112.8874 106.9863 107.5225 107.5221 111.3803 110.4753 110.5381 108.8914 109.1553 106.2507 111.2873 111.6304 111.2672 107.6743 107.4825 107.2852 125.0859 108.4445 126.4489 125.3322 108.4734 126.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 14 14 14 9 9 15 15 15 10 10 30 30 31 31 32 32 33 33 1 1 1 16 16 16 17 17 17 8 8 8 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 14 14 10 10 10 15 15 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 16 17 12 16 17 12 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 22 23 24 1 18 19 4 6 1 20 21 5 7 2 4 2 4 3 5 3 5 13 25 26 13 25 26 13 25 26 27 28 29 27 28 29 27 28 29 83.881 -38.8132 -150.508 -157.5322 79.7736 -31.9211 -36.6678 -159.362 88.9432 89.3643 -156.2617 -34.9595 -30.8956 83.4784 -155.2194 -145.5034 -31.1295 90.1728 -26.5142 90.182 -150.2036 93.4463 -149.8575 -30.2432 -151.925 -35.2288 84.3855 -53.622 65.0112 -174.1637 -175.7853 -57.1522 63.6729 69.1243 -172.2426 -51.4175 -76.2079 162.7923 49.4497 -20.6326 157.7987 -119.6557 118.3781 3.8394 -0.7541 -177.4418 149.2763 -32.3195 1.0571 179.4613 -15.4212 167.9234 -161.5362 21.8083 -176.8984 -55.7448 61.5699 -56.3282 64.8254 -177.86 58.5369 179.6905 -62.9949 179.9767 -59.6904 60.1336 57.9025 178.2354 -61.9405 -57.6907 62.6422 -177.5338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7876 LenP2D= 25038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.16D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00301 0.00354 0.00373 0.00523 0.00782 0.01064 0.01363 0.01498 0.01704 0.01812 0.01991 0.02596 0.03571 0.03772 0.04323 0.04630 0.04832 0.04897 0.05278 0.05411 0.05473 0.05544 0.05732 0.05845 0.06106 0.06133 0.06657 0.06924 0.07322 0.08290 0.08915 0.09459 0.11249 0.11721 0.12152 0.12559 0.13359 0.14288 0.15328 0.15552 0.15956 0.15976 0.15995 0.16001 0.16012 0.16022 0.16098 0.16193 0.16552 0.16733 0.18924 0.19171 0.20843 0.21824 0.22009 0.22154 0.24283 0.24882 0.25214 0.25792 0.26849 0.28847 0.29391 0.29767 0.31258 0.31883 0.32004 0.32400 0.32620 0.32634 0.32678 0.32782 0.33338 0.33378 0.33640 0.33826 0.34103 0.34279 0.34680 0.37051 0.42066 0.44538 0.45285 0.45854 0.46024 0.46578 0.47758 0.48202 0.51681 0.85575 0.93633 1.04608 RFO step: Lambda=-3.11107801D-07. 1 2 3 0.00299047 0.00000536 0.00000000 0.00000442 0.00000060 0.00000060 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 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 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 3.62453 3.65999 3.67982 3.61659 2.81713 2.67884 2.82964 2.63870 2.37924 2.38249 2.59376 1.92059 1.94011 2.60281 1.92189 1.91946 2.93421 2.09595 2.09710 2.08603 2.08995 2.08535 2.08876 2.08972 2.08881 2.08963 2.92024 2.09312 2.09675 2.08974 2.09165 2.09026 1.91459 1.91033 1.95432 1.81016 1.93704 1.93202 2.03090 2.03872 2.06274 2.07713 2.11385 2.10115 2.07328 2.10858 1.99862 1.89647 1.88662 1.90790 1.91713 1.85125 1.83144 1.97441 1.99001 1.85108 1.91164 1.89849 1.97062 1.95984 1.90013 1.81646 1.89512 1.91963 1.93186 1.94290 1.94286 1.88093 1.88230 1.88040 1.96057 1.91164 1.91943 1.90145 1.90313 1.86507 1.94277 1.93903 1.93165 1.88484 1.88137 1.88180 2.16487 1.89285 2.22545 2.19070 1.91136 2.18111 1.03367 -1.10481 -3.10651 3.00893 0.87045 -1.13126 -1.12504 3.01967 1.01796 1.22709 -3.04610 -0.86456 -0.81215 1.19784 -2.90380 -2.88729 -0.87730 1.30424 0.32615 2.37334 -1.77987 2.36837 -1.86762 0.26235 -1.83622 0.21098 2.34095 -0.99864 1.09295 -3.09191 3.13850 -1.05310 1.04522 1.13828 -3.05332 -0.95500 -1.75095 2.43812 0.39217 -0.44625 2.70172 -1.68483 2.46839 0.42404 -0.00627 3.14044 3.05452 -0.08042 -0.34248 2.80577 0.00745 -3.12906 3.12872 -0.00778 3.09357 -1.07418 0.97053 -1.05736 1.05809 3.10279 0.96714 3.08259 -1.15590 3.13515 -1.04678 1.04323 1.01387 3.11514 -1.07805 -1.01573 1.08554 -3.10765 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00008 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00004 0.00007 0.00013 -0.00003 -0.00007 -0.00013 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00016 -0.00001 -0.00005 -0.00006 -0.00006 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00005 0.00003 0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00004 -0.00007 -0.00007 -0.00006 0.00000 -0.00003 0.00000 0.00003 0.00004 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00024 0.00008 0.00028 -0.00003 -0.00015 -0.00009 0.00002 0.00002 0.00001 -0.00005 -0.00004 -0.00003 -0.00009 0.00011 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00007 0.00002 -0.00003 -0.00004 0.00005 0.00000 -0.00006 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00018 0.00002 0.00016 0.00008 0.00012 -0.00056 -0.00001 0.00009 -0.00005 -0.00010 0.00005 -0.00012 0.00007 0.00000 -0.00002 0.00005 -0.00010 -0.00026 0.00028 0.00005 0.00006 -0.00041 0.00015 0.00002 0.00005 0.00013 -0.00034 -0.00028 0.00062 -0.00002 0.00001 -0.00002 0.00007 0.00003 -0.00007 0.00000 0.00006 -0.00009 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0.00002 -0.00007 -0.00002 0.00001 0.00001 0.00000 -0.00006 -0.00018 0.00015 0.00047 -0.00001 -0.00036 -0.00007 -0.00009 0.00004 -0.00005 -0.00018 0.00002 -0.00003 0.00002 0.00015 -0.00001 0.00002 0.00004 -0.00008 -0.00014 0.00026 -0.00010 -0.00009 -0.00024 0.00012 0.00005 0.00005 -0.00012 0.00004 -0.00005 0.00005 0.00004 -0.00021 0.00023 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00007 -0.00001 0.00000 -0.00007 0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00020 0.00018 0.00002 -0.00007 0.00004 0.00003 -0.00223 -0.00237 -0.00222 -0.00179 -0.00194 -0.00178 -0.00227 -0.00242 -0.00226 0.00099 0.00081 0.00072 0.00097 0.00079 0.00070 0.00113 0.00095 0.00086 -0.00064 -0.00075 -0.00076 -0.00054 -0.00066 -0.00066 -0.00047 -0.00058 -0.00059 -0.00194 -0.00196 -0.00182 -0.00196 -0.00198 -0.00184 -0.00231 -0.00234 -0.00220 -0.00006 0.00004 0.00005 -0.00046 -0.00025 -0.00007 0.00008 0.00004 -0.00037 -0.00023 0.00004 0.00026 -0.00076 -0.00054 -0.00032 -0.00018 0.00023 0.00037 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0.00056 0.00085 0.00053 0.00040 0.00156 0.00124 0.00111 -0.00208 -0.00264 -0.00243 -0.00173 -0.00229 -0.00208 -0.00174 -0.00230 -0.00209 -0.00313 -0.00308 -0.00309 -0.00357 -0.00353 -0.00353 -0.00377 -0.00372 -0.00373 0.00002 0.00055 0.00038 0.00197 0.00192 -0.00064 0.00006 0.00005 -0.00129 -0.00136 0.00055 0.00049 -0.00059 -0.00064 0.00041 0.00033 -0.00182 -0.00190 -0.00069 -0.00079 -0.00067 -0.00071 -0.00081 -0.00068 -0.00082 -0.00093 -0.00080 -0.00008 -0.00007 -0.00003 0.00017 0.00018 0.00023 -0.00004 -0.00002 0.00002 3.62438 3.66001 3.68006 3.61654 2.81700 2.67871 2.82968 2.63872 2.37932 2.38249 2.59382 1.92059 1.94005 2.60289 1.92189 1.91946 2.93426 2.09597 2.09710 2.08605 2.08988 2.08535 2.08875 2.08970 2.08884 2.08964 2.92019 2.09309 2.09675 2.08974 2.09166 2.09027 1.91470 1.91018 1.95463 1.81071 1.93715 1.93111 2.03081 2.03871 2.06273 2.07699 2.11373 2.10105 2.07332 2.10860 1.99875 1.89651 1.88654 1.90768 1.91733 1.85117 1.83176 1.97391 1.99008 1.85086 1.91181 1.89867 1.97034 1.95943 1.90079 1.81640 1.89518 1.91964 1.93172 1.94317 1.94279 1.88091 1.88237 1.88030 1.96052 1.91143 1.91951 1.90151 1.90309 1.86523 1.94275 1.93910 1.93163 1.88483 1.88135 1.88181 2.16488 1.89294 2.22535 2.19074 1.91129 2.18115 1.02996 -1.10834 -3.10993 3.00585 0.86754 -1.13404 -1.12918 3.01569 1.01411 1.22810 -3.04541 -0.86400 -0.81130 1.19837 -2.90341 -2.88574 -0.87606 1.30534 0.32407 2.37071 -1.78230 2.36664 -1.86991 0.26027 -1.83796 0.20868 2.33886 -1.00176 1.08987 -3.09500 3.13493 -1.05662 1.04169 1.13451 -3.05704 -0.95873 -1.75092 2.43867 0.39255 -0.44428 2.70364 -1.68547 2.46845 0.42409 -0.00756 3.13908 3.05507 -0.07992 -0.34307 2.80513 0.00786 -3.12873 3.12690 -0.00968 3.09288 -1.07497 0.96986 -1.05806 1.05727 3.10210 0.96632 3.08166 -1.15670 3.13506 -1.04684 1.04320 1.01404 3.11532 -1.07782 -1.01576 1.08552 -3.10762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000031 0.009207 0.002991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.660413e-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 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 8 9 10 11 9 14 10 15 14 15 14 30 31 15 32 33 12 16 17 18 19 20 21 22 23 24 13 25 26 27 28 29 1.918 1.9368 1.9473 1.9138 1.4908 1.4176 1.4974 1.3963 1.259 1.2608 1.3726 1.0163 1.0267 1.3773 1.017 1.0157 1.5527 1.1091 1.1097 1.1039 1.106 1.1035 1.1053 1.1058 1.1053 1.1058 1.5453 1.1076 1.1096 1.1058 1.1069 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 10 9 10 14 14 30 15 15 32 1 1 1 12 12 16 1 1 1 2 2 18 1 1 1 3 3 20 1 1 1 22 22 23 8 8 8 13 13 25 12 12 12 27 27 28 2 2 4 3 3 5 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 10 11 10 11 11 14 15 30 31 31 32 33 33 12 16 17 16 17 17 2 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 4 6 6 5 7 7 109.6978 109.4539 111.9742 103.7146 110.9845 110.6966 116.3618 116.81 118.1862 119.0106 121.1144 120.3868 118.7902 120.8127 114.5126 108.6596 108.0956 109.3148 109.8433 106.0689 104.9339 113.1255 114.0193 106.0589 109.5289 108.7755 112.9083 112.2903 108.8693 104.0757 108.5822 109.9865 110.6874 111.3202 111.3175 107.7695 107.8476 107.7392 112.3324 109.5289 109.9753 108.9453 109.0414 106.8604 111.3127 111.0982 110.6755 107.9934 107.7947 107.8194 124.0377 108.4524 127.5088 125.5179 109.5128 124.9685 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 14 14 14 9 9 15 15 15 10 10 30 30 31 31 32 32 33 33 1 1 1 16 16 16 17 17 17 8 8 8 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 14 14 10 10 10 15 15 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 16 17 12 16 17 12 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 22 23 24 1 18 19 4 6 1 20 21 5 7 2 4 2 4 3 5 3 5 13 25 26 13 25 26 13 25 26 27 28 29 27 28 29 27 28 59.2249 -63.3007 -177.99 172.3987 49.8731 -64.8162 -64.4602 173.0142 58.3249 70.3071 -174.5286 -49.5357 -46.5328 68.6314 -166.3757 -165.4298 -50.2655 74.7274 18.6868 135.9826 -101.979 135.6976 -107.0067 15.0318 -105.2077 12.088 134.1265 -57.2176 62.6217 -177.1535 179.8228 -60.3379 59.8869 65.2184 -174.9423 -54.7175 -100.3219 139.6941 22.4699 -25.5681 154.797 -96.5336 141.4285 24.2958 -0.3595 179.9339 175.0112 -4.6074 -19.6228 160.7585 0.4268 -179.2818 179.2626 -0.446 177.2483 -61.5457 55.6071 -60.5821 60.6239 177.7767 55.4132 176.6192 -66.228 179.6306 -59.9759 59.7724 58.0906 178.4842 -61.7675 -58.1968 62.1967 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.18209999999988 AuxInfo=1/0/N:13,11,12,8,9,10,14,15,6,7,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:33SiOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s2;s1s3;s1;s8;s12;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882062 0.000000 2.854282 3.686542 0.000000 3.653241 2.302663 4.218925 0.000000 4.200169 3.410553 2.305531 4.578168 0.000000 4.434473 2.253438 3.774318 2.332581 2.962171 0.000000 4.921479 4.723425 2.252447 4.798039 2.331298 3.598075 0.000000 1.860193 3.868346 3.271525 3.435591 5.105749 4.816625 4.994449 0.000000 1.915866 1.466885 3.878133 2.780024 4.288879 3.582649 5.461176 3.091620 0.000000 1.914042 3.290292 1.468595 4.410632 2.753038 4.212072 3.618297 3.099041 3.091470 0.000000 1.859967 4.290298 4.305307 5.331171 5.579765 6.150585 6.519174 3.132696 3.034592 3.032498 0.000000 2.907059 4.901648 4.788598 4.235468 6.600150 6.033583 6.485449 1.530747 3.867411 4.476344 3.498329 0.000000 4.261474 5.966877 5.571501 4.763097 7.476837 6.682888 6.918512 2.529226 5.141746 5.596733 4.992238 1.531266 0.000000 3.470319 1.380011 3.715632 1.213515 3.579803 1.397556 4.255904 3.806187 2.420722 3.832124 5.154477 4.859783 5.609676 0.000000 3.865710 3.679831 1.378069 4.323026 1.215884 3.128344 1.397765 4.389510 4.351276 2.419647 5.381719 5.918457 6.641902 3.577116 0.000000 2.418554 3.463782 3.255767 2.491848 4.828419 4.016558 4.554059 1.125919 3.048800 3.421097 4.012751 2.184080 2.751415 3.036792 4.104464 0.000000 2.449012 4.602848 2.954983 4.188209 5.097820 5.255765 4.625514 1.116547 3.984495 3.061296 3.581159 2.184297 2.774199 4.471862 4.197496 1.776633 0.000000 2.551200 1.990154 4.555736 3.754774 4.661310 4.240619 6.183841 4.027594 1.110900 3.529114 3.060529 4.684674 6.057158 3.238954 4.951068 4.125365 4.880614 0.000000 2.535661 2.100867 4.668099 2.524661 5.217165 3.968436 6.143748 3.137472 1.111855 4.026989 3.522801 3.535672 4.700056 2.618426 5.178595 2.977835 4.189042 1.802195 0.000000 2.549692 4.365864 2.028051 5.459382 3.449591 5.281734 4.122211 3.605039 4.015762 1.109837 3.082315 4.853840 5.956407 4.936228 3.063143 4.150783 3.317797 4.330553 4.924922 0.000000 2.516690 2.986732 2.124968 4.608297 2.264617 3.991140 3.842530 3.992982 3.055441 1.117077 3.449904 5.329018 6.521790 3.777797 2.467246 4.184390 4.114542 3.220123 4.128559 1.799376 0.000000 2.474292 5.193160 4.462103 6.050644 6.027209 6.866873 6.709835 3.318451 4.009871 3.308284 1.103052 3.591300 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0.00841 0.06728 -0.01344 0.46504 -0.27283 0.19021 -0.27640 0.37380 -0.17502 0.12348 0.13753 0.26210 0.62616 0.23082 -0.11326 0.10460 0.10733 -0.13022 -0.02945 0.18044 0.22998 -0.06007 -0.24865 0.84529 -0.00730 -0.08402 -0.01983 -0.13878 -0.12972 0.48990 1.27214 0.50100 0.90442 -0.00309 0.02753 -0.23444 0.33289 0.26439 -0.19755 -0.27368 -1.22318 0.24200 0.89526 0.57708 -0.48121 -0.36382 0.42775 -0.56391 -0.02819 -0.11196 -0.00436 0.07141 -0.11924 0.30874 -0.07774 -0.03570 -0.03320 -0.12271 0.05819 0.13487 0.16785 -0.06553 0.01465 0.00958 -0.31559 -0.47852 0.67954 0.07396 -0.16516 0.09572 -0.10912 0.05730 -0.04960 0.03572 -0.04200 -0.02071 -0.01411 -0.00543 0.00958 -0.01926 0.00246 0.00140 -0.00569 0.01605 -0.01214 -0.01032 0.00671 0.01324 -0.01878 -0.00809 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74954 1.22055 0.89630 1.08434 0.81067 0.25897 1.97442 1.97481 1.97760 0.01012 0.01003 0.00856 0.44211 0.44308 0.47312 0.10455 0.12294 0.08140 1.13234 0.85936 0.94843 0.87424 1.24728 1.13558 1.05721 0.42474 0.35913 0.21751 1.13232 0.85940 0.94551 0.87723 1.18323 1.14434 1.11625 0.37566 0.31479 0.31931 1.13242 0.85927 0.96895 0.83317 1.11982 1.10157 1.19966 0.29967 0.37979 0.35330 1.13242 0.85928 0.96709 0.83762 1.14429 1.12135 1.15724 0.40667 0.32550 0.32923 1.15915 0.83126 0.82940 0.73616 1.01149 1.08854 1.03679 0.26615 0.39682 0.26310 1.15914 0.83126 0.83024 0.72406 1.15066 1.03514 0.95382 0.46909 0.25714 0.18990 1.17417 0.81428 0.69715 0.80578 0.87434 0.91028 0.93639 0.12313 0.21779 0.26218 1.17434 0.81420 0.72072 0.80302 0.87902 0.83808 0.90857 0.17821 0.13692 0.19835 1.17431 0.81420 0.71598 0.82596 0.95706 0.96014 0.71424 0.22747 0.19956 0.08632 1.17411 0.81441 0.70384 0.83464 0.91548 0.92524 0.93833 0.24002 0.25197 0.26450 1.17429 0.81429 0.72378 0.60128 0.87157 0.90380 0.87901 0.10640 0.15848 0.09385 1.17424 0.81432 0.72709 0.67608 0.91941 0.92148 0.87472 0.21974 0.22647 0.14287 1.17448 0.81435 0.80342 0.12518 0.85257 0.81689 0.82252 0.09253 0.12415 0.12029 1.17449 0.81434 0.80446 0.11320 0.79397 0.82204 0.86946 0.12876 0.10967 0.06413 0.49579 0.23609 0.50302 0.26589 0.50831 0.25621 0.50431 0.25167 0.50859 0.25302 0.49746 0.23174 0.50303 0.25287 0.50290 0.25110 0.50412 0.24870 0.51414 0.28382 0.51484 0.28747 0.51613 0.26650 0.51511 0.27553 0.51340 0.26240 0.49791 0.18781 0.48366 0.16110 0.49482 0.18375 0.49632 0.18708 -0.2096 -0.6032 -0.5384 0.8353 -103.9133 -90.1694 -90.5517 -4.7883 12.3563 -7.1256 -9.0352 4.7087 4.3265 -4.7883 12.3563 -7.1256 -24.6224 78.8022 -7.7703 -32.0002 8.9002 -11.4937 -42.3151 20.9641 -19.0189 20.9246 -2292.4376 -1694.0992 -1070.3700 400.0260 59.2871 372.6149 -18.5141 54.6988 53.7424 -681.2351 -510.5497 -480.0779 -13.6461 28.5854 122.4323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.18209999999988 AuxInfo=1/0/N:13,11,12,8,9,10,14,15,6,7,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:33SiOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s2;s1s3;s1;s8;s12;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.731595 0.000000 2.881674 4.071835 0.000000 4.081944 2.364895 5.761471 0.000000 3.882792 3.363939 2.363211 4.777271 0.000000 4.333696 2.263878 4.712973 2.360831 2.941990 0.000000 4.782369 5.374749 2.265314 6.595598 2.340317 5.018855 0.000000 1.918017 3.519707 3.238732 3.919474 3.887813 4.177525 4.337984 0.000000 1.936781 1.490759 4.253627 2.847907 4.332144 3.598127 5.958448 3.151843 0.000000 1.947276 3.106027 1.497382 5.099901 2.821276 4.415777 3.653946 3.155706 3.054720 0.000000 1.913820 4.391797 4.084721 5.586201 5.645299 6.204264 6.149311 3.176254 3.173111 3.176286 0.000000 2.925910 4.193597 4.789102 3.771975 5.230613 4.777157 5.766504 1.552719 3.608481 4.562745 3.705589 0.000000 4.323230 5.394054 5.614538 4.584620 5.874800 5.421311 6.061449 2.573411 5.048577 5.724583 5.093079 1.545322 0.000000 3.581623 1.417578 4.802621 1.259038 3.631661 1.372559 5.625306 3.651154 2.471565 4.167447 5.310586 4.011627 4.918019 0.000000 3.688274 4.063807 1.396338 5.524767 1.260759 4.007646 1.377350 3.610449 4.679442 2.465361 5.221468 5.099741 5.698171 4.478894 0.000000 2.504038 3.232097 3.113495 3.532216 3.107951 3.324733 3.757258 1.109128 3.356632 3.243949 4.109812 2.186399 2.820089 3.101067 3.038536 0.000000 2.496504 4.474158 3.065732 5.007689 4.181881 5.042826 4.009314 1.109736 4.096637 3.363182 3.342140 2.193688 2.787863 4.678115 3.575280 1.772866 0.000000 2.578572 2.085990 4.745429 3.665374 4.942235 4.338409 6.620285 4.128228 1.103880 3.351123 3.352861 4.605512 6.089252 3.267584 5.291593 4.389992 4.979640 0.000000 2.591917 2.132551 5.135378 2.383732 5.114030 3.861760 6.702787 3.333976 1.105956 4.053197 3.563937 3.287042 4.687490 2.540204 5.493328 3.598896 4.365684 1.796545 0.000000 2.576772 3.959619 2.064858 6.051157 3.735093 5.449403 4.270740 3.999622 3.699649 1.103517 3.150861 5.349246 6.558272 5.148707 3.243979 4.253097 4.053831 3.718751 4.717960 0.000000 2.530974 2.523778 2.125732 4.733041 2.397779 3.773983 3.871601 3.716763 2.910720 1.105324 3.974140 5.044873 6.207339 3.652719 2.533407 3.550498 4.135902 3.110049 3.973059 1.809228 0.000000 2.526035 5.207764 3.990502 6.398336 5.879750 6.829750 5.950458 3.372663 4.131612 3.429988 1.105831 4.007178 5.189317 6.072685 5.229023 4.345405 3.162864 4.382298 4.550618 3.278090 4.409568 0.000000 2.534318 4.765597 5.026973 5.538427 6.402229 6.554211 6.975604 3.426518 3.397528 4.139907 1.105350 3.465662 4.841221 5.513506 6.061842 4.440592 3.695376 3.619628 3.440446 4.223082 4.849190 1.786265 0.000000 2.534589 4.625403 4.473414 6.088580 6.038509 6.644476 6.678196 4.133648 3.393896 3.351981 1.105784 4.722101 6.156845 5.736510 5.669825 4.963305 4.341826 3.206136 3.909632 3.032732 4.029356 1.787503 1.785882 0.000000 3.129042 3.688353 5.255356 2.836171 5.326872 4.267615 6.270564 2.188060 3.157735 4.815852 4.079377 1.107632 2.174004 3.324661 5.448966 2.521246 3.105393 4.166673 2.581104 5.657656 5.083619 4.627186 3.758525 4.962253 0.000000 3.084876 4.787427 5.238161 4.523996 6.036653 5.714751 6.463468 2.195250 3.883156 4.883222 3.238331 1.109551 2.176675 4.816538 5.789751 3.106121 2.574579 4.723680 3.510636 5.488306 5.494377 3.492349 2.749141 4.273016 1.780690 0.000000 5.126514 6.071108 6.675358 4.928737 6.884389 6.109433 7.159972 3.538510 5.633739 6.679906 5.712668 2.202979 1.105841 5.498984 6.774813 3.830255 3.812941 6.637719 5.079571 7.489828 7.135043 5.865137 5.265490 6.758757 2.517834 2.520935 0.000000 4.629531 6.089906 5.563357 5.567435 6.130689 6.158926 5.894436 2.839874 5.702106 5.876290 5.196693 2.201034 1.106853 5.755604 5.733668 3.194569 2.600475 6.707102 5.476829 6.620245 6.504671 5.054685 5.021046 6.296689 3.103596 2.544114 1.790032 0.000000 4.653357 5.259957 5.578824 4.297425 5.430237 4.837573 5.685029 2.831475 5.225224 5.816433 5.754072 2.195120 1.106120 4.569766 5.388848 2.626309 3.128871 6.317190 4.921733 6.757728 6.156095 5.894238 5.632271 6.778069 2.532188 3.101740 1.787182 1.788281 0.000000 5.189904 3.210412 5.506982 2.622345 3.604179 1.016335 5.494674 4.753746 4.467279 5.354437 7.049266 5.168743 5.564527 2.057829 4.663790 3.821586 5.591996 5.246138 4.562671 6.410055 4.753767 7.648108 7.324839 7.556677 4.615905 6.176512 6.166336 6.343635 4.828892 0.000000 4.177478 2.391309 3.979845 3.232803 1.995429 1.026664 4.190988 4.147232 3.759248 3.829349 6.079030 5.050852 5.726201 2.074792 3.157104 3.261165 4.864327 4.428555 4.276621 4.841142 3.127703 6.607883 6.591259 6.472103 4.734619 5.963624 6.544413 6.316016 5.164478 1.779147 0.000000 4.993041 6.031388 2.398690 7.288280 3.237998 5.898742 1.017018 4.543316 6.415570 3.894593 6.093116 5.968335 6.225617 6.374336 2.085318 4.171713 3.980721 7.049001 7.161183 4.323946 4.343803 5.715829 6.942819 6.633364 6.616944 6.538079 7.327417 5.888089 5.979873 6.403847 5.104598 0.000000 5.578849 5.821743 3.210955 6.846063 2.593061 5.067284 1.015735 4.979853 6.579716 4.507953 7.057219 6.309278 6.442536 5.880732 2.067935 4.236123 4.722940 7.281312 7.272210 5.185494 4.561126 6.903040 7.839007 7.606780 6.745453 7.106378 7.513782 6.314026 5.908093 5.381936 4.246168 1.767579 0.000000 0.4932204 0.4121187 0.3527929 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7897 LenP2D= 25041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.34D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1014.01903844374 -1013.99147151179 0.027566931943 -1014.36497867481 -0.373507163014 -1014.32011583322 0.044862841590 -1014.47635860605 -0.156242772830 -1014.51742193266 -0.041063326616 -1014.51791354623 -0.000491613564 -1014.51806057912 -0.000147032893 -1014.51807152291 -0.000010943788 -1014.51803475220 0.000036770711 -1014.51803476695 -0.000000014753 -1014.51803520727 -0.000000440314 -1014.51803528645 -0.000000079188 -1014.51803532918 -0.000000042726 -1014.51803533173 -0.000000002554 -1014.51803533183 -0.000000000092 -1014.51803533184 -0.000000000011 -1014.51803533186 -0.000000000020 -1014.51803533 18 1.010958342801e+03 -4.851109772207e+03 1.593788264360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.24645760e-02 -2.37320047e-01 -2.11831510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 8 8 8 8 7 7 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 -0.009076342 0.011713672 0.000067102 -0.013735253 -0.000399891 0.008052099 0.011533682 -0.008801386 -0.006594833 0.047224343 -0.019072743 -0.040297397 -0.010754320 0.043687748 0.039664330 0.007194751 0.007211694 0.008176787 0.007424574 0.004873513 0.004889384 -0.009142760 0.002568759 -0.022623965 0.015464764 0.008844922 0.014952747 -0.010500599 -0.004448184 0.015556037 0.005910948 -0.011825592 0.010321227 0.004922536 -0.001069623 0.003162563 0.003839044 -0.000050837 -0.001410080 -0.052145419 0.025663715 0.018829151 -0.008883227 -0.028415375 -0.049135615 0.001758897 -0.008770272 0.004710510 0.004052153 0.000984268 0.001058802 0.003434905 -0.007116370 -0.001936568 -0.000806124 -0.001882024 0.001672485 0.005435275 0.000610759 0.004306959 -0.000357909 -0.003783644 -0.004645847 -0.000392151 -0.002187572 0.000492494 0.002278184 -0.000325854 0.001210460 -0.001482670 0.001769579 0.002073836 -0.000448145 0.000115538 0.000182710 -0.000307043 0.000215600 0.000797505 0.006863711 -0.003573820 -0.000489735 -0.005501167 -0.004766049 -0.001643698 -0.000253473 0.005370700 -0.002654421 0.001844343 0.000443784 -0.011768631 -0.001669100 -0.005027597 0.003293801 0.002563259 -0.009296939 -0.001969405 -0.006289668 0.006739522 0.001699207 0.052145419 0.013675863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.54123049156 -1014.54126021032 -0.000029718754 -1014.54125931043 0.000000899881 -1014.54126045088 -0.000001140441 -1014.54126046445 -0.000000013577 -1014.54126047267 -0.000000008213 -1014.54126047295 -0.000000000287 -1014.54126047299 -0.000000000036 -1014.54126047300 -0.000000000007 -1014.54126047 9 1.010202385096e+03 -4.829942216213e+03 1.583725885903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 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 -65.440257 -18.806778 -18.782420 -18.755438 -18.730489 -14.035962 -14.003241 -10.059615 -10.031275 -9.934559 -9.927381 -9.888736 -9.879612 -9.878101 -9.875320 -5.062325 -3.473012 -3.472678 -3.472114 -1.012473 -0.985361 -0.932013 -0.906789 -0.846004 -0.817108 -0.698135 -0.658129 -0.635568 -0.623410 -0.601679 -0.550488 -0.524116 -0.519301 -0.511681 -0.483099 -0.468303 -0.446067 -0.437420 -0.411044 -0.409781 -0.400352 -0.394353 -0.383463 -0.368388 -0.365510 -0.358779 -0.356673 -0.349495 -0.335204 -0.331376 -0.317660 -0.310284 -0.292660 -0.289228 -0.285448 -0.277367 -0.254111 -0.248770 -0.241681 -0.230613 -0.222445 -0.213217 -0.210272 -0.015926 0.002610 0.010225 0.028647 0.055686 0.057067 0.059822 0.083155 0.093428 0.098355 0.107230 0.115145 0.118060 0.132407 0.138323 0.143448 0.148153 0.153853 0.155673 0.162422 0.170868 0.176609 0.177918 0.187865 0.195223 0.204073 0.209540 0.214567 0.216508 0.226412 0.239690 0.247591 0.254338 0.261176 0.266742 0.269623 0.280979 0.286712 0.289592 0.295073 0.306208 0.310899 0.318327 0.343979 0.356825 0.364337 0.376659 0.388832 0.389397 0.404119 0.422921 0.436520 0.438042 0.461999 0.464833 0.467123 0.489666 0.493175 0.505265 0.509159 0.511586 0.532074 0.559381 0.571251 0.598868 0.613346 0.635069 0.642711 0.674939 0.709342 0.750453 0.758686 0.781909 0.788970 0.811987 0.832717 0.843225 0.873812 0.884884 0.889650 0.905109 0.917548 0.929700 0.939000 0.957258 0.966000 0.993293 1.014245 1.024263 1.047842 1.056655 1.070096 1.083898 1.092604 1.096035 1.120392 1.133760 1.146694 1.163405 1.182261 1.206853 1.211134 1.232257 1.266511 1.292515 1.352322 1.377686 1.421285 1.669474 1.681854 1.689429 1.723328 5.022904 5.054671 5.093763 5.644683 22.337123 22.360309 22.540643 22.567590 22.573058 22.600547 22.643564 22.678142 31.429104 31.469857 41.494505 41.517865 41.532775 41.556255 143.001703 92.154924 29.116751 29.116746 29.117398 29.117821 22.046175 22.045811 15.960669 15.960801 15.957768 15.957805 15.959134 15.956033 15.957114 15.957617 13.054912 12.092093 12.091031 12.092059 2.431561 2.426038 2.790758 2.779846 2.088514 2.085334 1.327861 1.584746 1.629524 1.480289 1.379642 1.781088 1.790146 1.313761 1.458912 1.503569 1.694789 1.677452 1.398667 1.446888 1.377633 1.753251 1.477086 1.536374 1.108350 1.794575 1.473562 1.017897 1.369772 1.195604 1.153659 1.610796 1.862767 1.626675 1.795711 1.557853 1.119017 1.554786 1.969308 2.401285 1.959303 2.161008 2.146851 2.296025 2.410922 2.239715 1.866286 1.839185 1.334776 1.302123 1.302132 1.500069 1.513936 1.378873 1.172246 1.423281 1.366978 1.448115 1.279157 1.714905 1.687184 1.224678 1.353442 1.412139 1.763383 1.336169 1.346934 1.005281 1.600177 1.444226 1.477669 1.327898 1.354281 1.410491 1.347704 1.573183 1.631511 1.584411 1.330586 1.735257 1.529362 1.804885 1.781072 1.523685 1.445156 1.461414 1.616919 1.680571 1.534008 1.648092 1.889071 1.820425 1.770989 1.949171 2.125440 2.171837 2.235089 2.254151 2.073525 2.267797 3.098928 2.474815 2.281375 2.775234 2.873224 2.144395 2.494943 2.070551 2.086997 2.471248 2.271424 1.986873 2.387108 2.432109 2.573283 2.681344 2.770809 2.686631 2.818644 2.693057 2.654194 2.930782 3.041686 3.042793 3.123239 3.023918 2.992113 2.791354 2.968523 2.934679 2.960685 2.913409 2.885396 2.819597 2.745480 2.712995 2.639448 2.677476 2.703394 2.709579 2.681628 2.807906 2.745278 2.690750 2.690354 2.758649 2.849352 2.886532 2.944080 3.130780 3.344825 2.981902 5.113812 5.153912 5.147985 5.165642 9.679527 9.783668 9.770772 22.091397 57.394387 57.395279 57.408094 57.391698 57.397968 57.396584 57.396634 57.374872 80.074174 80.073662 105.847848 105.848365 105.846228 105.845596 369.892994 1.010202385096D+03 PT6346.400S 2018-02-16T21:13:14.000+01:00 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 Si O O O O N N 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 1.356894 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0.22442 0.04542 -0.07456 0.30623 0.36010 -0.02830 -0.18562 0.08467 0.23481 -0.32857 0.33774 -0.50293 0.62335 0.30390 -0.25106 -0.01247 -0.04921 -0.11156 0.00316 -0.05828 -0.04633 -0.04557 -0.03433 -0.00571 0.00237 -0.00939 -0.00249 0.00225 -0.00146 0.00781 -0.01821 -0.00072 -0.00579 0.00729 -0.02369 -0.00743 -0.00889 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74956 1.22053 0.89670 1.08411 0.81154 0.30248 1.97347 1.97440 1.97601 0.01071 0.01029 0.00948 0.43085 0.43973 0.45674 0.10550 0.10703 0.12722 1.13239 0.85935 0.94741 0.89394 1.20960 1.13511 1.07060 0.41404 0.36369 0.26343 1.13237 0.85938 0.94736 0.88786 1.21157 1.17841 1.03143 0.42121 0.38668 0.22329 1.13251 0.85921 0.97198 0.85023 1.02990 1.10560 1.24900 0.23228 0.41855 0.44624 1.13244 0.85930 0.96374 0.85346 1.12547 1.03248 1.24712 0.41370 0.22592 0.45939 1.15909 0.83134 0.82460 0.72395 0.99955 1.13522 1.01759 0.21740 0.45632 0.26179 1.15906 0.83139 0.82311 0.71160 1.13071 1.01033 1.01698 0.43578 0.23459 0.26432 1.17423 0.81431 0.69939 0.79867 0.86415 0.90800 0.92086 0.11286 0.21967 0.25919 1.17435 0.81421 0.71893 0.81132 0.92681 0.81506 0.87245 0.20982 0.14194 0.17673 1.17436 0.81417 0.71727 0.83681 0.90452 0.95732 0.74745 0.20704 0.20015 0.10881 1.17416 0.81443 0.70263 0.83430 0.91110 0.92212 0.91792 0.24233 0.26196 0.25368 1.17430 0.81428 0.72098 0.62465 0.85394 0.92468 0.86835 0.09841 0.18525 0.08555 1.17428 0.81434 0.72578 0.68471 0.91556 0.91120 0.86865 0.22640 0.21712 0.14531 1.17458 0.81442 0.80345 0.14361 0.86311 0.78592 0.80076 0.07564 0.13695 0.12314 1.17455 0.81443 0.80380 0.12479 0.79962 0.84571 0.81333 0.11318 0.08579 0.09692 0.50657 0.25561 0.50589 0.27291 0.51049 0.24936 0.50223 0.23052 0.51077 0.25170 0.50107 0.21409 0.50191 0.25564 0.50236 0.25403 0.50305 0.26054 0.51192 0.24646 0.51475 0.29316 0.51115 0.27083 0.51103 0.28777 0.51043 0.27630 0.49127 0.18672 0.46783 0.13947 0.48675 0.17389 0.48780 0.17213 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 Si O O O O N N 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 1.313651 -0.289549 -0.279545 -0.295490 -0.313022 -0.626860 -0.617859 -0.771328 -0.661632 -0.667902 -1.034640 -0.350387 -0.683335 0.278420 0.327882 0.237823 0.221198 0.240143 0.267249 0.237536 0.284835 0.242452 0.243615 0.236410 0.241628 0.192098 0.218027 0.201191 0.213261 0.322007 0.392706 0.339355 0.340064 0.00000 -1.44701510e+00 -1.41776359e+00 -4.33063195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6779 -3.6036 -1.1007 5.2654 -99.5134 -100.9085 -84.8531 -2.3207 9.9421 -2.6828 -4.4217 -5.8168 10.2386 -2.3207 9.9421 -2.6828 -135.6098 37.9310 -18.2967 -42.6848 -27.2084 -25.8797 -50.0245 24.4889 -23.7391 -9.0037 -2117.0456 -1642.8611 -1208.6070 1.2860 100.0879 33.2792 21.6337 22.1772 36.9801 -671.6506 -475.6171 -464.3333 66.6590 -5.0552 42.6629 0 -1014.5412605 4.235E-9 2.864E-5 -3.2874456,-4.3246783,7.6121239,-1.725396,7.3917033,-1.9945932 C01 [X(C8H18N2O4Si1)] -1.4470151 -1.4177636 -0.4330632 @ -0.000008815 0.000034292 0.000112536 0.000009436 0.000036980 0.000013222 0.000001306 -0.000053501 0.000028393 0.000077331 -0.000022663 -0.000004103 -0.000008959 0.000018556 -0.000000380 0.000024122 0.000039884 0.000002316 0.000014800 0.000000971 -0.000001248 0.000053223 0.000011214 0.000003473 0.000063492 -0.000028470 -0.000068032 -0.000018425 -0.000051045 -0.000075175 -0.000019920 0.000026150 0.000014116 0.000011037 0.000024415 0.000016464 0.000002365 -0.000000493 0.000000846 -0.000110798 -0.000011247 0.000042004 -0.000029024 -0.000037191 -0.000058126 -0.000020814 0.000005357 0.000000839 0.000007908 -0.000006877 -0.000001947 -0.000031016 0.000031604 -0.000011959 -0.000012729 -0.000010171 -0.000010077 -0.000006268 -0.000010502 -0.000018725 -0.000009031 0.000008384 0.000013132 -0.000023103 0.000016814 0.000003670 -0.000009076 -0.000019271 -0.000004751 0.000024918 0.000017171 0.000006136 -0.000014390 0.000011963 -0.000001850 0.000003072 0.000006614 0.000001263 0.000003752 0.000004841 0.000013451 0.000016944 0.000005420 0.000010052 0.000013186 -0.000003804 0.000013147 -0.000018115 -0.000009340 -0.000007476 -0.000005454 -0.000010896 -0.000027600 0.000013973 -0.000006849 -0.000004349 0.000005071 -0.000018310 0.000000739 216.18209999999988 AuxInfo=1/0/N:13,11,12,8,9,10,14,15,6,7,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:33SiOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s2;s1s3;s1;s8;s12;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000260883 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H18N2O4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.18209999999988 0 1 AuxInfo=1/0/N:13,11,12,8,9,10,14,15,6,7,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:33SiOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s2;s1s3;s1;s8;s12;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5014.inp" -scrdir="/scratch/" chk=000260883-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 000260883 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 28 16 16 16 16 14 14 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000066 0.083920 0.029991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.045779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.4726297980 194 444 194 63 63 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 33 33 33 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 0 216.18209999999988 AuxInfo=1/0/N:13,11,12,8,9,10,14,15,6,7,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:33SiOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s2;s1s3;s1;s8;s12;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.731595 0.000000 2.881675 4.071835 0.000000 4.081944 2.364895 5.761471 0.000000 3.882793 3.363939 2.363212 4.777270 0.000000 4.333696 2.263878 4.712974 2.360831 2.941990 0.000000 4.782370 5.374749 2.265314 6.595597 2.340317 5.018855 0.000000 1.918017 3.519708 3.238732 3.919474 3.887814 4.177525 4.337983 0.000000 1.936780 1.490759 4.253627 2.847907 4.332144 3.598127 5.958448 3.151844 0.000000 1.947277 3.106027 1.497382 5.099901 2.821277 4.415777 3.653946 3.155706 3.054720 0.000000 1.913820 4.391797 4.084721 5.586201 5.645300 6.204264 6.149312 3.176255 3.173111 3.176285 0.000000 2.925910 4.193597 4.789103 3.771975 5.230613 4.777157 5.766504 1.552720 3.608481 4.562745 3.705589 0.000000 4.323230 5.394055 5.614538 4.584620 5.874800 5.421311 6.061449 2.573411 5.048578 5.724583 5.093079 1.545322 0.000000 3.581623 1.417579 4.802622 1.259037 3.631662 1.372559 5.625307 3.651155 2.471566 4.167448 5.310586 4.011627 4.918019 0.000000 3.688274 4.063807 1.396338 5.524767 1.260760 4.007647 1.377350 3.610449 4.679442 2.465360 5.221468 5.099741 5.698172 4.478895 0.000000 2.504038 3.232097 3.113495 3.532216 3.107951 3.324733 3.757257 1.109128 3.356633 3.243949 4.109813 2.186400 2.820090 3.101067 3.038536 0.000000 2.496504 4.474158 3.065732 5.007688 4.181881 5.042826 4.009314 1.109735 4.096638 3.363181 3.342140 2.193688 2.787864 4.678115 3.575280 1.772866 0.000000 2.578572 2.085991 4.745430 3.665374 4.942236 4.338409 6.620285 4.128229 1.103880 3.351124 3.352861 4.605513 6.089252 3.267584 5.291593 4.389993 4.979641 0.000000 2.591916 2.132552 5.135378 2.383733 5.114030 3.861760 6.702787 3.333977 1.105956 4.053197 3.563937 3.287041 4.687489 2.540204 5.493327 3.598895 4.365684 1.796545 0.000000 2.576773 3.959619 2.064858 6.051158 3.735094 5.449404 4.270740 3.999623 3.699649 1.103518 3.150861 5.349246 6.558273 5.148708 3.243978 4.253097 4.053831 3.718752 4.717960 0.000000 2.530974 2.523777 2.125732 4.733041 2.397779 3.773983 3.871601 3.716763 2.910720 1.105325 3.974140 5.044873 6.207339 3.652719 2.533407 3.550498 4.135902 3.110049 3.973058 1.809229 0.000000 2.526036 5.207765 3.990503 6.398337 5.879751 6.829750 5.950458 3.372663 4.131612 3.429989 1.105831 4.007178 5.189317 6.072685 5.229023 4.345405 3.162864 4.382299 4.550618 3.278090 4.409569 0.000000 2.534317 4.765597 5.026973 5.538427 6.402228 6.554211 6.975603 3.426518 3.397527 4.139907 1.105349 3.465662 4.841220 5.513506 6.061841 4.440592 3.695376 3.619628 3.440445 4.223081 4.849190 1.786264 0.000000 2.534589 4.625403 4.473414 6.088581 6.038509 6.644476 6.678196 4.133649 3.393896 3.351981 1.105783 4.722101 6.156845 5.736511 5.669825 4.963306 4.341826 3.206137 3.909632 3.032732 4.029356 1.787503 1.785882 0.000000 3.129043 3.688354 5.255357 2.836171 5.326873 4.267615 6.270565 2.188061 3.157735 4.815852 4.079378 1.107632 2.174004 3.324661 5.448966 2.521247 3.105393 4.166674 2.581104 5.657657 5.083619 4.627186 3.758525 4.962253 0.000000 3.084876 4.787427 5.238161 4.523996 6.036653 5.714751 6.463468 2.195250 3.883156 4.883221 3.238330 1.109551 2.176675 4.816538 5.789751 3.106121 2.574579 4.723680 3.510635 5.488306 5.494377 3.492349 2.749140 4.273015 1.780690 0.000000 5.126514 6.071109 6.675358 4.928737 6.884389 6.109432 7.159972 3.538510 5.633740 6.679905 5.712668 2.202979 1.105841 5.498984 6.774813 3.830255 3.812940 6.637720 5.079571 7.489828 7.135043 5.865136 5.265489 6.758757 2.517834 2.520935 0.000000 4.629531 6.089906 5.563357 5.567435 6.130689 6.158925 5.894436 2.839873 5.702106 5.876290 5.196693 2.201034 1.106853 5.755604 5.733668 3.194569 2.600475 6.707102 5.476828 6.620245 6.504671 5.054685 5.021046 6.296689 3.103595 2.544115 1.790032 0.000000 4.653357 5.259957 5.578825 4.297425 5.430238 4.837572 5.685029 2.831475 5.225225 5.816433 5.754073 2.195121 1.106120 4.569765 5.388848 2.626310 3.128871 6.317190 4.921733 6.757729 6.156095 5.894239 5.632271 6.778070 2.532188 3.101741 1.787182 1.788281 0.000000 5.189904 3.210412 5.506983 2.622345 3.604178 1.016335 5.494674 4.753747 4.467280 5.354437 7.049266 5.168743 5.564527 2.057829 4.663790 3.821586 5.591996 5.246139 4.562671 6.410056 4.753766 7.648108 7.324839 7.556678 4.615905 6.176512 6.166336 6.343635 4.828892 0.000000 4.177478 2.391309 3.979845 3.232803 1.995429 1.026665 4.190988 4.147233 3.759248 3.829349 6.079031 5.050852 5.726201 2.074792 3.157104 3.261165 4.864327 4.428555 4.276621 4.841142 3.127703 6.607883 6.591259 6.472103 4.734619 5.963625 6.544414 6.316016 5.164479 1.779147 0.000000 4.993042 6.031388 2.398690 7.288280 3.237999 5.898743 1.017018 4.543315 6.415570 3.894593 6.093117 5.968335 6.225618 6.374336 2.085318 4.171713 3.980721 7.049002 7.161183 4.323946 4.343804 5.715830 6.942819 6.633364 6.616945 6.538080 7.327417 5.888089 5.979873 6.403847 5.104598 0.000000 5.578850 5.821743 3.210956 6.846063 2.593061 5.067285 1.015735 4.979853 6.579716 4.507953 7.057220 6.309279 6.442537 5.880733 2.067936 4.236123 4.722940 7.281313 7.272210 5.185495 4.561126 6.903040 7.839007 7.606780 6.745454 7.106379 7.513782 6.314026 5.908094 5.381937 4.246168 1.767579 0.000000 C8H18N2O4Si 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 0 216.18209999999988 AuxInfo=1/0/N:13,11,12,8,9,10,14,15,6,7,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:33SiOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1s2;s1s3;s1;s8;s12;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4932203 0.4121187 0.3527929 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= 8515 NPrTT= 41984 LenC2= 7897 LenP2D= 25041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.34D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1014.05163516860 -1013.96124635474 0.090388813868 -1014.35024767588 -0.389001321141 -1014.35311709129 -0.002869415413 -1014.47463210035 -0.121515009060 -1014.54007600133 -0.065443900978 -1014.54045728390 -0.000381282574 -1014.54089640154 -0.000439117639 -1014.54093263562 -0.000036234075 -1014.54122636384 -0.000293728226 -1014.54122532172 0.000001042124 -1014.54122698468 -0.000001662965 -1014.54122702051 -0.000000035826 -1014.54122706840 -0.000000047890 -1014.54122707245 -0.000000004048 -1014.54122707276 -0.000000000310 -1014.54122707285 -0.000000000090 -1014.54122707285 -0.000000000002 -1014.54122707 18 1.010202679856e+03 -4.829942351641e+03 1.583725814914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615109. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.25D-15 1.00D-09 XBig12= 1.58D+02 4.55D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.25D-15 1.00D-09 XBig12= 8.10D+01 2.94D+00. 99 vectors produced by pass 2 Test12= 8.25D-15 1.00D-09 XBig12= 4.03D-01 8.56D-02. 99 vectors produced by pass 3 Test12= 8.25D-15 1.00D-09 XBig12= 1.92D-04 1.43D-03. 61 vectors produced by pass 4 Test12= 8.25D-15 1.00D-09 XBig12= 1.62D-08 1.66D-05. 6 vectors produced by pass 5 Test12= 8.25D-15 1.00D-09 XBig12= 1.03D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.00D-09 XBig12= 2.67D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 465 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.915 2.731 139.428 6.966 11.681 132.946 231.798 -0.844 235.910 11.935 17.779 209.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2030.400S 2018-02-16T21:21:51.000+01:00 -65.44025 -18.80678 -18.78241 -18.75545 -18.73047 -14.03597 -14.00324 -10.05962 -10.03126 -9.93457 -9.92738 -9.88873 -9.87959 -9.87810 -9.87531 -5.06232 -3.47301 -3.47268 -3.47211 -1.01248 -0.98536 -0.93202 -0.90678 -0.84601 -0.81711 -0.69813 -0.65813 -0.63557 -0.62340 -0.60168 -0.55050 -0.52412 -0.51930 -0.51169 -0.48310 -0.46831 -0.44607 -0.43743 -0.41105 -0.40978 -0.40036 -0.39435 -0.38347 -0.36838 -0.36551 -0.35877 -0.35667 -0.34949 -0.33521 -0.33138 -0.31766 -0.31029 -0.29266 -0.28922 -0.28545 -0.27737 -0.25411 -0.24878 -0.24168 -0.23062 -0.22244 -0.21322 -0.21027 -0.01593 0.00262 0.01023 0.02867 0.05569 0.05705 0.05983 0.08319 0.09343 0.09835 0.10723 0.11514 0.11807 0.13241 0.13832 0.14345 0.14816 0.15386 0.15568 0.16243 0.17088 0.17662 0.17792 0.18787 0.19522 0.20407 0.20955 0.21458 0.21652 0.22643 0.23971 0.24759 0.25435 0.26119 0.26677 0.26963 0.28098 0.28672 0.28960 0.29508 0.30622 0.31090 0.31834 0.34395 0.35684 0.36436 0.37667 0.38882 0.38940 0.40415 0.42292 0.43654 0.43805 0.46201 0.46483 0.46712 0.48966 0.49317 0.50527 0.50915 0.51159 0.53209 0.55941 0.57128 0.59890 0.61335 0.63506 0.64269 0.67494 0.70937 0.75047 0.75869 0.78192 0.78896 0.81199 0.83273 0.84323 0.87381 0.88488 0.88966 0.90511 0.91755 0.92969 0.93899 0.95724 0.96600 0.99330 1.01426 1.02427 1.04784 1.05666 1.07010 1.08390 1.09261 1.09604 1.12039 1.13375 1.14668 1.16340 1.18226 1.20685 1.21112 1.23226 1.26652 1.29251 1.35233 1.37768 1.42130 1.66948 1.68185 1.68944 1.72336 5.02291 5.05468 5.09375 5.64469 22.33711 22.36032 22.54065 22.56758 22.57306 22.60056 22.64357 22.67815 31.42910 31.46986 41.49450 41.51787 41.53277 41.55627 143.00171 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 Si O O O O N N 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 1.313852 -0.289624 -0.279502 -0.295570 -0.313039 -0.626941 -0.617858 -0.771282 -0.661666 -0.668017 -1.034675 -0.350251 -0.683269 0.278682 0.327799 0.237762 0.221195 0.240171 0.267239 0.237526 0.284827 0.242432 0.243593 0.236395 0.241580 0.192072 0.218007 0.201159 0.213235 0.322008 0.392713 0.339374 0.340070 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 Si O O O O N N C C C C C C C C 1.313852 -0.289624 -0.279502 -0.295570 -0.313039 0.087780 0.061587 -0.312325 -0.154256 -0.145665 -0.312255 0.083401 -0.050867 0.278682 0.327799 0.00000 1.45976460e+00 -1.32660579e+00 6.33698313e-01 1.39915070e+02 2.73069863e+00 1.39427945e+02 6.96606945e+00 1.16812258e+01 1.32945887e+02 -12.5320 -1.2683 0.0012 0.0015 0.0018 11.2220 36.4228 40.6611 52.4189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2767 40.5160 52.3610 55.2480 72.3600 78.8433 87.8887 94.2790 112.0741 124.7705 148.2031 149.4742 159.0522 194.1405 228.1670 231.5227 281.1747 287.5726 323.0143 324.4354 347.8386 467.4853 471.6774 492.5303 522.0464 534.8250 573.6156 599.3061 611.4398 662.4882 674.8200 695.6753 696.6263 701.7405 720.3599 730.2806 759.5241 776.2274 792.7653 824.1473 840.5945 866.8758 883.0058 903.5027 996.4694 1010.2604 1023.3465 1044.4363 1062.5501 1076.2783 1097.8180 1195.6871 1213.7515 1224.8510 1245.1841 1248.8338 1285.2884 1295.6990 1299.4924 1313.5910 1338.7551 1339.1434 1382.7543 1432.4069 1437.8439 1439.3723 1450.1300 1450.5803 1472.0344 1474.2224 1482.9672 1585.8240 1607.8690 1667.1980 1686.7314 2964.6196 2969.5070 2973.0825 2979.7473 3009.5941 3012.9329 3013.2311 3036.5401 3068.1536 3071.6466 3081.7781 3083.0788 3083.7637 3093.5681 3446.1478 3559.4911 3669.6515 3717.3133 4.5911 6.0937 4.1081 1.7855 3.3712 3.9517 4.4555 3.2097 1.1800 6.8512 3.6393 4.5372 4.2610 2.6498 1.2611 3.0448 2.6949 2.7105 3.5275 3.7138 4.4687 3.3266 3.1281 1.1479 1.0944 1.1400 3.7631 5.3768 3.6587 2.9366 2.2309 2.6908 2.3212 3.3258 1.9029 2.1655 1.7776 2.5651 2.9512 1.6626 1.6690 1.6340 1.6629 2.0215 6.8653 6.6545 1.3079 2.5187 1.9599 2.1744 1.9625 1.1849 1.3930 1.3667 1.2056 1.2144 1.2703 1.1435 1.1633 2.8004 1.3771 3.0304 1.2126 1.1055 1.0808 1.0898 1.0536 1.0523 1.0446 1.0460 1.0827 1.2627 1.1921 5.3970 7.6904 1.0583 1.0367 1.0600 1.0344 1.0562 1.0972 1.0554 1.1014 1.1003 1.1002 1.1017 1.1012 1.0986 1.1062 1.0546 1.0446 1.0964 1.1058 0.0036 0.0059 0.0066 0.0032 0.0104 0.0145 0.0203 0.0168 0.0087 0.0628 0.0471 0.0597 0.0635 0.0588 0.0387 0.0962 0.1255 0.1321 0.2168 0.2303 0.3186 0.4283 0.4100 0.1641 0.1757 0.1921 0.7295 1.1378 0.8059 0.7594 0.5986 0.7673 0.6637 0.9649 0.5818 0.6804 0.6042 0.9106 1.0928 0.6653 0.6948 0.7235 0.7639 0.9723 4.0164 4.0016 0.8070 1.6188 1.3037 1.4840 1.3936 0.9981 1.2091 1.2081 1.1013 1.1159 1.2364 1.1311 1.1574 2.8470 1.4542 3.2019 1.3660 1.3364 1.3165 1.3303 1.3054 1.3046 1.3336 1.3393 1.4028 1.8709 1.8158 8.8385 12.8911 5.4800 5.3859 5.5206 5.4114 5.6366 5.8684 5.6458 5.9834 6.1025 6.1160 6.1650 6.1670 6.1554 6.2376 7.3789 7.7982 8.6993 9.0029 0.5302 0.9631 2.1532 0.1401 0.4372 1.9008 6.3399 0.5130 0.5866 7.9084 6.6338 6.7906 8.7457 0.1618 0.0999 0.4402 21.1167 8.2803 7.6687 12.5600 12.4610 1.7663 3.4155 227.6145 75.2658 134.2252 5.9197 11.0526 24.4789 1.1609 6.4258 26.8505 14.8680 23.1253 169.0022 132.7761 32.8928 22.0276 34.2070 34.4128 2.3784 53.5312 73.1067 15.8263 94.5258 98.6305 12.6095 4.1512 13.1839 31.1769 22.1317 6.1646 9.1886 4.9072 7.5121 1.7647 60.2142 29.8092 23.6996 125.3871 0.6180 485.5070 8.7591 53.3342 1.5073 20.8814 3.4080 13.7037 7.6304 7.1659 14.2660 114.9378 81.7514 506.4080 217.0986 6.9077 36.6944 40.3555 15.0584 21.2090 0.6194 27.0355 12.3283 55.6647 54.7501 1.4522 22.0416 14.2593 5.3777 229.2991 71.0478 87.6396 50.2124 14 8 8 8 8 7 7 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 0.03 0.02 -0.03 -0.04 0.00 0.00 0.05 -0.02 -0.08 -0.11 -0.08 -0.03 -0.06 -0.07 0.15 -0.12 -0.12 0.15 0.07 -0.13 -0.05 0.04 0.08 -0.03 0.01 -0.01 -0.06 0.02 0.06 -0.04 0.07 -0.02 0.03 0.04 0.14 -0.02 0.05 0.28 -0.02 -0.09 -0.07 0.03 0.01 -0.07 0.02 0.06 0.09 -0.07 0.02 0.09 0.00 0.08 0.01 -0.06 -0.01 -0.05 -0.12 0.01 0.11 -0.10 0.00 0.08 0.03 0.12 0.01 0.02 0.08 -0.06 0.08 0.02 -0.04 0.02 0.04 0.11 -0.09 0.03 0.11 0.06 0.06 0.33 -0.01 0.05 0.32 0.06 0.07 0.32 -0.11 -0.16 -0.16 0.17 -0.11 -0.11 0.17 0.13 -0.13 -0.16 0.05 -0.17 0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.03 0.06 0.08 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