Gaussian 09 GINC-KIMIK2110 CBGUSER 000151204 EM64L-G09RevD.01 30-Aug-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 216.1787999999999 0 1 AuxInfo=1/0/N:15,10,11,12,14,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3,9.3,10.1/rA:33SiOOOOO1CCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21753.inp" -scrdir="/scratch/" chk=000151204.chk nprocshared=8 mem=21GB #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 000151204 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 16 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 2 3 4 7 10 11 12 9 13 13 8 16 17 9 18 19 20 21 22 23 24 25 26 27 28 29 30 14 15 31 32 33 1.6777 1.677 1.678 1.8787 1.4202 1.4203 1.4208 1.421 1.3647 1.2208 1.5302 1.0965 1.0966 1.5233 1.0978 1.098 1.0964 1.0965 1.0953 1.0956 1.0943 1.0944 1.0955 1.0954 1.0955 1.0956 1.0943 1.4776 1.3361 1.0841 1.085 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 9 1 1 1 8 8 16 7 7 7 9 9 18 5 5 5 8 8 20 2 2 2 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 5 5 6 13 13 15 14 14 32 1 1 1 1 1 1 2 3 4 5 7 7 7 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 14 14 14 15 15 15 3 4 7 4 7 7 10 11 12 13 8 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 14 14 15 31 31 32 33 33 108.9375 108.6691 109.9979 109.3177 110.5833 109.3033 119.5079 119.5792 119.3694 115.8524 115.4114 108.376 107.9709 109.1932 109.1707 106.3364 111.594 110.6628 110.6731 109.2175 108.9904 105.5056 108.8776 109.3813 109.4683 110.011 109.9841 109.1039 111.1293 111.4836 108.03 110.24 107.8833 107.9258 108.0444 111.4335 111.1153 107.961 107.9053 110.2369 111.2485 111.2673 108.0588 110.1949 107.9677 107.9641 126.6111 108.0252 125.3636 120.0484 119.158 120.7935 120.0107 122.5283 117.461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 3 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 13 13 13 9 9 1 1 1 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 6 6 13 13 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 9 9 9 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 10 10 10 11 11 11 12 12 12 8 16 17 8 16 17 8 16 17 22 23 24 25 26 27 28 29 30 8 20 21 6 14 9 18 19 9 18 19 9 18 19 5 20 21 5 20 21 5 20 21 15 31 15 31 32 33 32 33 178.6408 59.6225 -59.9999 -178.9911 -60.3786 60.0073 59.9436 -58.8359 179.9983 -60.7606 62.0143 176.8072 59.6093 -177.6157 -62.8228 -179.9962 -57.2212 57.5717 64.7439 -58.67 -177.0916 177.3339 58.8894 -64.4741 61.6971 -61.5884 -179.9489 -179.9972 -59.7541 59.7402 -0.0014 -179.9215 -178.0363 60.1198 -56.475 59.6241 -62.2199 -178.8146 -56.2465 -178.0904 65.3148 179.3501 59.4968 -60.7063 -57.9752 -177.8285 61.9685 56.8193 -63.034 176.763 179.971 -0.0353 0.0496 -179.9567 -179.9976 -0.0012 0.0089 -179.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 198 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= 7313 LenP2D= 22884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.08D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00081 0.00331 0.00382 0.00458 0.01024 0.01060 0.01378 0.01415 0.02073 0.02099 0.02161 0.02916 0.03140 0.03313 0.03710 0.03726 0.04248 0.04850 0.05047 0.05403 0.05636 0.05992 0.06836 0.07860 0.08219 0.08487 0.09204 0.09972 0.10062 0.10484 0.10526 0.10545 0.10983 0.11066 0.12049 0.12350 0.13581 0.13730 0.14086 0.15822 0.15851 0.15981 0.16000 0.16000 0.16000 0.16007 0.16010 0.16030 0.16866 0.17300 0.18680 0.19802 0.20772 0.21800 0.22090 0.22364 0.22750 0.24801 0.24993 0.25017 0.25877 0.29411 0.30350 0.30907 0.33911 0.33971 0.34038 0.34064 0.34069 0.34080 0.34151 0.34179 0.34182 0.34188 0.34202 0.34256 0.34316 0.34367 0.34852 0.35343 0.35463 0.35482 0.35955 0.37499 0.38754 0.39598 0.41197 0.42418 0.43241 0.51659 0.58709 0.85101 RFO step: Lambda=-1.12242494D-07. 1 2 3 0.00188648 0.00000331 0.00000000 0.00000183 0.00000003 0.00000003 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 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 3.24740 3.24663 3.25745 3.57873 2.75497 2.75434 2.76497 2.81790 2.64893 2.37347 2.93094 2.09386 2.09400 2.89044 2.09061 2.09049 2.09080 2.09081 2.09717 2.09420 2.08247 2.08249 2.09434 2.09716 2.09207 2.09261 2.08275 2.80887 2.56643 2.06897 2.06900 2.07183 1.76511 1.95231 1.97761 1.95870 1.97358 1.84071 2.19233 2.19491 2.19107 2.02357 1.97298 1.88980 1.88716 1.92964 1.92929 1.85018 1.93471 1.92854 1.92824 1.90724 1.90726 1.85608 1.86787 1.89553 1.89547 1.95925 1.95946 1.88454 1.95421 1.94959 1.86115 1.89695 1.89738 1.90321 1.86132 1.94987 1.95433 1.90279 1.89751 1.89667 1.93811 1.94610 1.86513 1.89615 1.90776 1.91013 2.14963 1.91693 2.21663 2.11470 2.03129 2.13719 2.12192 2.09985 2.06142 -3.12387 1.07148 -1.00647 -3.12094 -1.03767 1.04201 0.98008 -0.98990 3.13725 -1.00672 1.13739 3.13470 0.98885 3.13295 -1.15292 3.13541 -1.00367 0.99365 1.02255 -1.10968 3.09578 -3.10583 1.09988 -1.03227 1.20009 -0.91721 -3.00386 -3.13682 -1.01799 1.02732 -0.00058 3.14074 -3.13412 1.03197 -1.01721 1.02725 -1.08984 -3.13902 -1.01597 -3.13307 1.10094 3.14083 1.06273 -1.06421 -1.01277 -3.09086 1.06538 1.01160 -1.06649 3.08975 -3.14133 0.00019 -0.00003 3.14149 3.14157 -0.00015 0.00005 3.14152 0.00002 0.00001 0.00006 0.00000 0.00002 0.00003 -0.00007 0.00001 -0.00005 0.00009 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00011 0.00018 0.00002 0.00014 0.00012 0.00003 0.00013 -0.00007 0.00004 -0.00009 0.00004 0.00005 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00002 0.00001 0.00025 -0.00018 0.00015 -0.00008 0.00007 -0.00020 -0.00058 -0.00053 -0.00022 0.00000 0.00034 -0.00013 -0.00020 0.00005 0.00003 -0.00013 -0.00002 0.00006 0.00007 -0.00004 -0.00005 -0.00001 -0.00006 -0.00001 -0.00003 0.00002 0.00005 0.00002 0.00005 -0.00010 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00009 0.00005 0.00004 0.00001 -0.00001 -0.00010 0.00008 0.00004 -0.00003 -0.00003 0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00117 0.00120 0.00148 0.00067 0.00057 0.00031 -0.00043 -0.00058 -0.00048 -0.00059 -0.00039 -0.00071 -0.00013 0.00007 -0.00025 -0.00033 -0.00013 -0.00045 -0.00172 -0.00168 -0.00168 0.00103 0.00103 0.00107 0.00319 0.00324 0.00311 0.00012 0.00010 0.00011 0.00001 0.00002 0.00029 0.00032 0.00026 0.00019 0.00021 0.00015 0.00029 0.00032 0.00026 -0.00013 -0.00009 -0.00017 -0.00010 -0.00005 -0.00013 -0.00016 -0.00012 -0.00020 0.00008 0.00001 0.00009 0.00002 -0.00016 0.00010 -0.00008 0.00018 0.00011 0.00006 0.00035 -0.00009 0.00010 0.00014 -0.00016 -0.00017 -0.00005 0.00021 -0.00007 -0.00002 -0.00002 0.00000 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00003 -0.00006 -0.00007 -0.00004 -0.00004 0.00002 -0.00001 -0.00005 -0.00019 -0.00003 -0.00002 -0.00005 -0.00001 -0.00008 -0.00001 0.00009 -0.00004 0.00000 0.00004 -0.00015 -0.00013 0.00012 0.00001 -0.00006 0.00003 -0.00011 0.00007 0.00009 -0.00002 0.00002 -0.00006 -0.00002 0.00000 -0.00003 0.00010 0.00002 0.00001 0.00003 0.00000 0.00006 -0.00012 -0.00007 0.00005 -0.00012 -0.00004 0.00006 0.00012 -0.00014 0.00001 -0.00008 0.00015 0.00008 -0.00002 0.00016 0.00003 -0.00008 -0.00018 -0.00003 0.00011 -0.00011 0.00010 0.00001 0.00001 -0.00013 0.00012 0.00007 -0.00017 0.00010 -0.00087 -0.00077 -0.00088 0.00360 0.00352 0.00354 -0.00161 -0.00147 -0.00148 -0.00068 -0.00061 -0.00067 -0.00072 -0.00066 -0.00071 -0.00074 -0.00068 -0.00074 0.00177 0.00183 0.00173 -0.00236 -0.00247 -0.00240 0.00149 0.00159 0.00150 0.00005 0.00007 -0.00005 -0.00010 0.00007 0.00076 0.00078 0.00071 0.00071 0.00074 0.00066 0.00063 0.00066 0.00059 -0.00010 -0.00013 -0.00001 -0.00016 -0.00019 -0.00008 -0.00006 -0.00009 0.00003 -0.00014 -0.00013 0.00004 0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00026 0.00018 0.00053 -0.00007 0.00024 0.00026 -0.00013 -0.00004 -0.00012 0.00025 -0.00016 0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00005 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00015 -0.00002 0.00000 -0.00002 0.00001 0.00017 -0.00019 0.00024 -0.00012 0.00007 -0.00016 -0.00073 -0.00066 -0.00010 0.00001 0.00027 -0.00010 -0.00031 0.00012 0.00012 -0.00015 0.00000 0.00000 0.00004 -0.00004 -0.00009 0.00009 -0.00004 0.00000 0.00001 0.00002 0.00011 -0.00010 -0.00001 -0.00005 -0.00012 -0.00004 0.00006 0.00017 -0.00014 -0.00008 -0.00003 0.00019 0.00010 -0.00002 0.00005 0.00012 -0.00005 -0.00021 -0.00006 0.00015 -0.00010 0.00013 -0.00003 0.00000 -0.00011 0.00011 0.00007 -0.00015 0.00008 0.00030 0.00043 0.00060 0.00427 0.00409 0.00384 -0.00203 -0.00205 -0.00196 -0.00127 -0.00101 -0.00138 -0.00085 -0.00059 -0.00096 -0.00107 -0.00081 -0.00118 0.00005 0.00015 0.00005 -0.00134 -0.00144 -0.00133 0.00468 0.00483 0.00461 0.00017 0.00017 0.00006 -0.00009 0.00009 0.00105 0.00110 0.00096 0.00089 0.00095 0.00081 0.00093 0.00098 0.00084 -0.00023 -0.00022 -0.00018 -0.00026 -0.00025 -0.00021 -0.00023 -0.00021 -0.00018 -0.00005 -0.00013 0.00014 0.00006 -0.00015 0.00008 -0.00007 0.00015 3.24767 3.24681 3.25798 3.57867 2.75521 2.75460 2.76485 2.81787 2.64881 2.37373 2.93078 2.09388 2.09403 2.89046 2.09059 2.09046 2.09081 2.09081 2.09717 2.09418 2.08243 2.08244 2.09431 2.09715 2.09211 2.09264 2.08273 2.80872 2.56641 2.06898 2.06897 2.07184 1.76527 1.95212 1.97785 1.95858 1.97365 1.84055 2.19161 2.19425 2.19097 2.02358 1.97325 1.88971 1.88685 1.92976 1.92941 1.85003 1.93470 1.92855 1.92828 1.90719 1.90717 1.85617 1.86783 1.89553 1.89548 1.95927 1.95956 1.88444 1.95420 1.94954 1.86103 1.89691 1.89744 1.90338 1.86117 1.94979 1.95430 1.90298 1.89761 1.89665 1.93817 1.94622 1.86509 1.89594 1.90770 1.91028 2.14953 1.91706 2.21660 2.11470 2.03119 2.13730 2.12199 2.09970 2.06149 -3.12357 1.07190 -1.00586 -3.11668 -1.03358 1.04586 0.97805 -0.99195 3.13530 -1.00799 1.13638 3.13332 0.98800 3.13236 -1.15388 3.13434 -1.00447 0.99246 1.02260 -1.10953 3.09583 -3.10717 1.09845 -1.03359 1.20477 -0.91238 -2.99925 -3.13665 -1.01782 1.02737 -0.00067 3.14083 -3.13307 1.03307 -1.01624 1.02815 -1.08889 -3.13821 -1.01505 -3.13209 1.10178 3.14060 1.06251 -1.06440 -1.01302 -3.09111 1.06517 1.01138 -1.06670 3.08957 -3.14138 0.00006 0.00011 3.14156 3.14142 -0.00007 -0.00002 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000016 0.005967 0.001887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.950372e-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 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 2 3 4 7 10 11 12 9 13 13 8 16 17 9 18 19 20 21 22 23 24 25 26 27 28 29 30 14 15 31 32 33 1.7185 1.718 1.7238 1.8938 1.4579 1.4575 1.4632 1.4912 1.4018 1.256 1.551 1.108 1.1081 1.5296 1.1063 1.1062 1.1064 1.1064 1.1098 1.1082 1.102 1.102 1.1083 1.1098 1.1071 1.1074 1.1021 1.4864 1.3581 1.0949 1.0949 1.0964 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 9 1 1 1 8 8 16 7 7 7 9 9 18 5 5 5 8 8 20 2 2 2 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 5 5 6 13 13 15 14 14 32 1 1 1 1 1 1 2 3 4 5 7 7 7 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 14 14 14 15 15 15 3 4 7 4 7 7 10 11 12 13 8 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 14 14 15 31 31 32 33 33 101.1332 111.8593 113.3086 112.2252 113.0778 105.4652 125.6114 125.7591 125.5389 115.9421 113.0436 108.2778 108.1265 110.56 110.5402 106.0074 110.8506 110.4975 110.4799 109.2766 109.278 106.3454 107.021 108.6058 108.6026 112.2567 112.2686 107.9761 111.9682 111.7032 106.636 108.6871 108.7117 109.0462 106.6455 111.7191 111.9751 109.0217 108.7193 108.6711 111.0458 111.5034 106.8644 108.6412 109.3067 109.4425 123.1648 109.8318 127.0034 121.1635 116.3846 122.4519 121.5772 120.3124 118.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 3 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 13 13 13 9 9 1 1 1 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 6 6 13 13 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 9 9 9 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 10 10 10 11 11 11 12 12 12 8 16 17 8 16 17 8 16 17 22 23 24 25 26 27 28 29 30 8 20 21 6 14 9 18 19 9 18 19 9 18 19 5 20 21 5 20 21 5 20 21 15 31 15 31 32 33 32 -178.9844 61.3911 -57.6664 -178.8169 -59.4542 59.703 56.1546 -56.717 179.7514 -57.6807 65.1674 179.605 56.6569 179.505 -66.0574 179.646 -57.5059 56.9317 58.5877 -63.5797 177.3752 -177.9512 63.0187 -59.1445 68.76 -52.5524 -172.1083 -179.7267 -58.3266 58.8608 -0.0332 179.951 -179.5719 59.1277 -58.2816 58.8573 -62.4432 -179.8524 -58.211 -179.5115 63.0793 179.9561 60.8902 -60.975 -58.0272 -177.0931 61.0417 57.9605 -61.1054 177.0294 -179.985 0.0108 -0.0015 179.9943 179.9986 -0.0086 0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1787999999999 AuxInfo=1/0/N:15,10,11,12,14,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3,9.3,10.1/rA:33SiOOOOO1CCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.677682 0.000000 1.676981 2.730022 0.000000 1.677955 2.726237 2.736697 0.000000 5.282448 5.672461 5.644413 6.635918 0.000000 6.964338 7.533731 7.494107 8.017336 2.310826 0.000000 1.878724 2.915481 2.925264 2.903330 3.760442 5.166048 0.000000 2.887594 3.454479 3.456098 4.282972 2.395895 4.225926 1.530162 0.000000 4.252342 4.869295 4.848630 5.427089 1.420992 2.728787 2.525362 1.523288 0.000000 2.679303 1.420192 4.061822 3.249720 6.016418 7.656146 3.403069 3.996837 5.170592 0.000000 2.679733 4.062606 1.420299 3.271551 5.959060 7.574843 3.417608 3.995186 5.127948 5.305637 0.000000 2.678153 3.250606 3.254468 1.420767 7.909240 9.400233 4.247655 5.520925 6.766842 3.794330 3.807100 0.000000 6.534446 6.966805 6.929908 7.783319 1.364670 1.220828 4.880407 3.663416 2.360661 7.198178 7.122693 9.107609 0.000000 7.551290 7.817216 7.778851 8.935701 2.300765 2.400367 6.059534 4.677053 3.628235 8.099186 8.020513 10.197276 1.477596 0.000000 8.833697 9.119615 9.076408 10.168473 3.552815 2.857734 7.272379 5.948437 4.777483 9.339773 9.251003 11.459288 2.438356 1.336105 0.000000 2.455751 3.139774 3.838006 3.087004 4.060566 5.167820 1.096485 2.155654 2.757486 3.144434 4.398576 4.453099 5.038295 6.296053 7.441855 0.000000 2.450167 3.826974 3.151816 3.083309 4.036374 5.128302 1.096569 2.155428 2.730469 4.379554 3.164633 4.448470 5.005692 6.268080 7.410113 1.755317 0.000000 3.101094 3.089453 3.792340 4.593218 2.626873 4.625590 2.175359 1.097838 2.150945 3.476655 4.631302 5.717431 3.921435 4.736952 6.031667 2.515027 3.072844 0.000000 3.070751 3.750942 3.060278 4.575090 2.614396 4.619431 2.175627 1.098021 2.148166 4.598506 3.459085 5.691631 3.910874 4.723011 6.018804 3.073348 2.535397 1.747973 0.000000 4.531418 5.461935 4.972198 5.528180 2.062877 2.701344 2.767174 2.160013 1.096436 5.866934 4.944127 6.892391 2.638627 3.978955 4.999208 3.106710 2.516472 3.062265 2.501579 0.000000 4.560246 5.025754 5.467984 5.555255 2.063972 2.702229 2.776450 2.159685 1.096454 5.022600 5.848007 6.925178 2.639864 3.979489 4.999558 2.555674 3.079218 2.497436 3.059826 1.786420 0.000000 2.979849 2.082832 4.454018 3.701309 5.253997 6.750133 3.038566 3.464061 4.418049 1.095332 5.596205 4.537484 6.347435 7.282822 8.476842 2.562064 4.062983 2.887959 4.258669 5.190644 4.120964 0.000000 2.938326 2.087302 4.420004 2.891866 6.789515 8.256271 3.779215 4.688157 5.792161 1.095553 5.542791 3.279621 7.923669 8.932113 10.149285 3.382142 4.599847 4.342958 5.325280 6.368173 5.563279 1.797296 0.000000 3.596212 2.043657 4.767182 4.203543 6.603322 8.328776 4.388195 4.758546 5.929036 1.094317 6.103369 4.514068 7.783719 8.545811 9.778385 4.157136 5.404401 4.052161 5.294451 6.720914 5.775136 1.770152 1.770809 0.000000 3.596464 4.767554 2.043966 4.225441 6.535554 8.232317 4.402281 4.756106 5.880750 6.103137 1.094364 4.528282 7.693472 8.449348 9.668815 5.421702 4.179281 5.329440 4.033104 5.690898 6.696004 6.457809 6.398944 6.795059 0.000000 2.940084 4.423276 2.086732 2.919111 6.735940 8.176593 3.793311 4.686820 5.751998 5.544372 1.095480 3.297046 7.851286 8.856852 10.063043 4.622195 3.397766 5.355824 4.327764 5.484849 6.352870 5.901837 5.565993 6.400692 1.771183 0.000000 2.978357 4.451937 2.082772 3.720880 5.181608 6.649807 3.053916 3.459647 4.362605 5.594070 1.095353 4.548307 6.253955 7.187314 8.370452 4.082910 2.587286 4.281931 2.880906 4.032005 5.153879 5.674302 5.898715 6.455933 1.770454 1.797219 0.000000 2.956083 3.665090 2.918068 2.084911 8.141110 9.731328 4.625511 5.773412 7.076845 4.506236 3.285873 1.095499 9.371587 10.394723 11.672703 5.054053 4.726114 6.032969 5.735318 7.134378 7.390677 5.271227 4.172666 5.163334 3.805965 2.729378 4.196390 0.000000 2.955569 2.912468 3.657273 2.085220 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10.439184 10.328037 10.854732 9.137912 12.462865 12.484322 13.079053 2.433818 0.000000 9.217975 9.603454 9.557462 10.436174 3.994634 2.608153 7.537337 6.345973 5.012517 9.750489 9.655968 11.777618 2.683986 2.125868 1.084414 7.614384 7.577914 6.528773 6.518116 5.095382 5.095817 8.836947 10.482097 10.256999 10.141004 10.389212 8.723749 12.039704 12.065874 12.453746 3.086746 1.854282 0.000000 1.1652273 0.1727149 0.1644973 -18.75504 -10.02680 -9.95250 -9.94344 -9.94241 -9.93824 -9.91779 -9.91382 -9.90637 -9.89524 -5.14001 -3.55182 -3.55101 -3.54827 -1.03506 -0.95506 -0.95346 -0.92845 -0.92310 -0.74410 -0.72162 -0.66021 -0.63879 -0.62162 -0.61706 -0.57885 -0.54074 -0.50877 -0.48794 -0.46853 -0.45998 -0.44244 -0.44146 -0.42303 -0.41819 -0.41249 -0.40209 -0.39832 -0.39168 -0.39093 -0.39028 -0.38429 -0.37642 -0.36164 -0.34447 -0.33980 -0.32111 -0.30835 -0.29982 -0.28430 -0.27195 -0.26244 -0.25709 -0.24099 -0.23886 -0.23520 -0.23274 -0.23079 -0.08476 0.01751 0.02953 0.04238 0.05914 0.06223 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-0.37949 -0.27035 0.03553 -0.16929 -0.62949 -0.23497 0.37562 0.83547 -0.02244 0.13293 -0.00393 -0.04460 -0.06464 0.23062 -0.00567 -0.33841 0.02890 -0.11365 -0.04226 -0.01538 0.10439 -0.00260 0.00477 0.05504 0.48018 -0.09187 1.82610 -2.27986 -0.03425 -0.15033 0.53018 2.67422 -0.34238 -0.10686 0.00854 0.32277 -0.08004 0.51643 0.00499 0.01655 -0.00010 0.01791 -0.07960 -0.02189 -0.03923 0.02083 -0.00028 0.00273 -0.01268 0.00159 0.06170 -0.01488 0.00207 0.05282 0.02469 0.00131 0.00329 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 0.74952 1.22060 0.89611 1.08441 0.82948 0.06963 1.97748 1.97455 1.97155 0.00894 0.01084 0.01331 0.46717 0.41575 0.37076 0.14978 0.07119 0.12825 1.13215 0.85974 0.91531 0.93041 1.29554 0.99439 1.20183 0.53679 0.22116 0.47490 1.13215 0.85974 0.91559 0.93053 1.29520 0.99511 1.20110 0.53591 0.22130 0.47471 1.13217 0.85971 0.91558 0.93249 0.99370 1.28764 1.20755 0.22122 0.53384 0.48884 1.13231 0.85931 0.94915 0.87854 1.00397 1.25809 1.19697 0.12805 0.45364 0.37022 1.13247 0.85921 0.97505 0.83573 1.29111 1.02519 1.08637 0.43500 0.37366 0.20984 1.17413 0.81433 0.69599 0.79780 0.90762 0.92042 0.91231 0.22618 0.29832 0.21188 1.17423 0.81422 0.72191 0.61045 0.84323 0.94541 0.89453 0.03163 0.19773 0.11557 1.17432 0.81413 0.74658 0.59700 0.78796 0.98196 0.85409 0.01339 0.21296 0.08808 1.17429 0.81440 0.74560 0.65729 0.96833 0.75380 0.93816 0.18563 0.08624 0.19941 1.17429 0.81440 0.74567 0.65745 0.96750 0.75469 0.93822 0.18433 0.08681 0.19941 1.17428 0.81439 0.74601 0.65594 0.72704 0.97275 0.96143 0.06442 0.19318 0.20294 1.17453 0.81404 0.80934 0.18312 0.84423 0.74697 0.90434 0.06273 0.15514 0.06087 1.17440 0.81408 0.76507 0.47146 0.92941 0.76527 0.92887 0.01180 0.24461 0.13504 1.17447 0.81420 0.76699 0.57756 0.95020 0.68979 0.96802 0.10032 0.23362 0.21250 0.51003 0.23518 0.51007 0.23704 0.51482 0.25441 0.51476 0.25533 0.51729 0.26417 0.51726 0.26323 0.52005 0.26901 0.51869 0.25787 0.51749 0.24165 0.51738 0.24115 0.51876 0.25810 0.51997 0.26848 0.51838 0.25777 0.51827 0.25719 0.51808 0.24926 0.51573 0.22529 0.51734 0.25474 0.51229 0.23434 0.8513 0.0303 0.1615 0.8670 -88.8237 -87.6976 -108.5077 0.0735 14.3484 -0.0301 6.1860 7.3121 -13.4980 0.0735 14.3484 -0.0301 -83.4727 0.1772 -8.0551 7.5474 0.4004 -37.4421 -42.3809 -0.1409 -0.0525 0.3189 -6136.0783 -795.9026 -481.0345 -1.6876 308.1604 0.2902 -0.3880 37.2604 -0.1522 -1319.9021 -1375.6509 -223.6294 0.8276 -27.9509 0.2787 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 0 216.1787999999999 AuxInfo=1/0/N:15,10,11,12,14,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3,9.3,10.1/rA:33SiOOOOO1CCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.718451 0.000000 1.718044 2.654222 0.000000 1.723767 2.851364 2.857169 0.000000 5.304856 5.708321 5.685704 6.670403 0.000000 7.002621 7.608595 7.582784 8.046926 2.338519 0.000000 1.893784 3.019089 3.014762 2.880753 3.822043 5.213454 0.000000 2.879486 3.498149 3.483057 4.278323 2.428668 4.252539 1.550989 0.000000 4.255428 4.925447 4.907235 5.415873 1.491170 2.756420 2.536509 1.529556 0.000000 2.827725 1.457870 4.079993 3.528032 6.088759 7.803927 3.636623 4.109906 5.306310 0.000000 2.828918 4.080310 1.457534 3.522334 6.085645 7.791918 3.650389 4.116543 5.307849 5.471752 0.000000 2.836237 3.489450 3.501911 1.463161 8.048590 9.501346 4.310073 5.628878 6.845000 4.106995 4.099823 0.000000 6.603245 7.050024 7.024082 7.860073 1.401754 1.255988 4.979660 3.732072 2.453022 7.324290 7.314388 9.276708 0.000000 7.636240 7.901042 7.873151 9.033826 2.363894 2.456435 6.183042 4.777010 3.748084 8.188842 8.176550 10.405138 1.486389 0.000000 8.943677 9.229597 9.199724 10.289452 3.640723 2.949403 7.417347 6.069375 4.916092 9.458722 9.442344 11.683378 2.478510 1.358095 0.000000 2.475948 3.276690 3.927656 3.046976 4.147210 5.232621 1.108022 2.200076 2.785408 3.442758 4.655433 4.465457 5.160946 6.440952 7.607914 0.000000 2.473872 3.929542 3.276550 3.039739 4.143239 5.221572 1.108096 2.199878 2.780004 4.640835 3.462446 4.460664 5.153209 6.434652 7.599775 1.769957 0.000000 3.072145 3.098254 3.767134 4.586344 2.642261 4.647874 2.197986 1.106301 2.163493 3.500267 4.689686 5.835250 3.974070 4.824610 6.141268 2.563725 3.117168 0.000000 3.064425 3.775051 3.072847 4.577730 2.641701 4.643691 2.197716 1.106240 2.163465 4.679030 3.500506 5.826649 3.970964 4.821589 6.137179 3.117080 2.567310 1.771020 0.000000 4.596072 5.574109 5.112799 5.567017 2.121438 2.697894 2.821097 2.201277 1.106405 6.082741 5.217870 7.006131 2.709083 4.072527 5.108327 3.164687 2.609028 3.103023 2.541544 0.000000 4.601777 5.135410 5.562692 5.574905 2.121400 2.704673 2.821958 2.201428 1.106409 5.221019 6.088799 7.014060 2.712915 4.075257 5.112443 2.615872 3.157638 2.541322 3.103066 1.789933 0.000000 3.125723 2.137165 4.519915 3.929798 5.360236 6.924365 3.304127 3.616720 4.589702 1.109775 5.832864 4.784679 6.503035 7.401198 8.622925 2.901900 4.360916 2.938848 4.382978 5.439643 4.348123 0.000000 3.155801 2.132701 4.538507 3.275500 6.925682 8.474327 4.072040 4.855030 5.987444 1.108205 5.851599 3.622799 8.117949 9.081783 10.329345 3.718027 4.948960 4.396326 5.472941 6.667119 5.806678 1.802168 0.000000 3.702547 2.063897 4.673477 4.492235 6.600748 8.429579 4.584935 4.816229 6.020331 1.101996 6.120483 4.883244 7.838558 8.546018 9.810409 4.457091 5.621979 4.036660 5.289436 6.880464 5.961123 1.797406 1.799880 0.000000 3.703154 4.673063 2.063739 4.490311 6.586792 8.406000 4.593588 4.815160 6.013131 6.119935 1.102006 4.882803 7.816562 8.520142 9.779500 5.631446 4.472984 5.292277 4.028772 5.950072 6.878135 6.549634 6.574324 6.623586 0.000000 3.153983 4.525459 2.132655 3.265807 6.933593 8.477544 4.093749 4.869097 6.001170 5.843714 1.108275 3.603427 8.121198 9.081135 10.325574 4.972563 3.750697 5.487070 4.403723 5.818915 6.685449 6.273386 6.024973 6.562727 1.799671 0.000000 3.131624 4.535156 2.136950 3.917963 5.372163 6.919478 3.325875 3.639026 4.602851 5.842207 1.109768 4.770019 6.504695 7.403092 8.618972 4.382131 2.924135 4.410317 2.960187 4.352902 5.454644 6.002737 6.282604 6.563696 1.797494 1.802040 0.000000 3.190592 3.975917 3.286066 2.128347 8.380569 9.912401 4.756946 5.976304 7.241405 4.855675 3.603298 1.107075 9.634191 10.711005 12.002212 5.127688 4.780272 6.260676 5.973558 7.319187 7.558458 5.581632 4.521393 5.548041 4.246249 2.945778 4.412054 0.000000 3.084529 3.145676 3.786874 2.134225 8.316661 9.900590 4.721465 5.903809 7.204607 3.580997 4.661116 1.107364 9.590331 10.644258 11.946337 4.808052 5.097629 5.903802 6.136236 7.519213 7.329350 4.432280 3.013355 4.185687 5.326212 4.333022 5.418046 1.798773 0.000000 3.710288 4.411002 4.508080 2.071527 8.719948 9.976777 4.906702 6.342636 7.422528 4.805187 4.958454 1.102144 9.874918 11.083580 12.322805 4.889837 4.935061 6.604917 6.634779 7.510554 7.484701 5.391423 4.136829 5.623777 5.789730 4.324586 5.530191 1.801989 1.803739 0.000000 7.420365 7.537964 7.511293 8.938483 2.471690 3.373770 6.178977 4.669917 3.962428 7.889615 7.880021 10.243555 2.203282 1.094854 2.153802 6.541918 6.538376 4.570283 4.568658 4.431261 4.432033 7.189361 8.856796 8.137958 8.114891 8.856587 7.197219 10.499879 10.407964 11.005735 0.000000 9.761543 9.951634 9.921124 11.177814 4.508628 4.043396 8.327432 6.914983 5.872815 10.189182 10.171905 12.543711 3.486216 2.144856 1.094865 8.558408 8.551096 6.904007 6.900116 6.107718 6.111267 9.381377 11.107714 10.453063 10.420571 11.102044 9.377945 12.832874 12.763943 13.228370 2.518924 0.000000 9.302896 9.701236 9.670999 10.524286 4.055361 2.669021 7.646429 6.432109 5.110021 9.878984 9.860947 11.954493 2.700305 2.132943 1.096365 7.742785 7.732598 6.606519 6.601685 5.160349 5.165858 8.990024 10.675374 10.314464 10.282078 10.671487 8.981622 12.312285 12.278411 12.513036 3.121366 1.879337 0.000000 1.0547739 0.1671334 0.1606131 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= 185 186 186 187 187 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 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= 7262 LenP2D= 22590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.27D-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= 185 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1017.91789231191 -1018.05648570058 -0.138593388672 -1018.18352603987 -0.127040339284 -1017.24470408359 0.938821956275 -1018.22436392545 -0.979659841861 -1018.31978507173 -0.095421146276 -1018.32307429553 -0.003289223801 -1018.32379424799 -0.000719952456 -1018.32383054659 -0.000036298602 -1018.32383945904 -0.000008912455 -1018.32381023576 0.000029223284 -1018.32381033930 -0.000000103543 -1018.32381046935 -0.000000130051 -1018.32381060354 -0.000000134185 -1018.32381063605 -0.000000032511 -1018.32381063725 -0.000000001206 -1018.32381063732 -0.000000000066 -1018.32381063734 -0.000000000024 -1018.32381064 18 1.015081418224e+03 -4.691253740404e+03 1.510275106297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739650. IVT= 134240 IEndB= 134240 NGot= 2818572288 MDV= 2639539979 LenX= 2639539979 LenY= 2639501902 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. 3.34931526e-01 1.19230227e-02 6.35528333e-02 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 8 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 -0.028254438 -0.002223926 0.006718460 0.004313047 0.007625840 -0.024609812 0.004537219 -0.007393707 -0.023922277 -0.008522616 0.000322462 0.022228919 0.002159251 -0.000274143 -0.022022197 -0.002152450 0.000400515 0.050857706 0.002144028 0.000707227 0.005084974 -0.000728026 0.000425525 -0.008727404 0.029732303 -0.000428353 0.014591693 0.001916737 -0.018400815 -0.002436316 0.001140889 0.018586658 -0.002240764 0.022589740 0.000267267 0.005372203 -0.018317842 -0.000278522 -0.046740710 0.007568436 0.000010399 -0.000988178 -0.020647421 0.000172024 -0.002754924 0.000826662 -0.005288556 0.006013572 0.000223760 0.005347539 0.006293075 -0.000018610 -0.005268519 -0.003316416 0.000021569 0.005214006 -0.003478647 -0.000826122 0.004057567 0.007151533 -0.001102474 -0.003901615 0.007223310 -0.007092602 -0.003757283 0.006182754 0.003847153 -0.002361545 0.008271728 0.000627268 -0.003740989 -0.004534774 0.000523374 0.003690726 -0.004456221 0.003809480 0.002617881 0.008277718 -0.007196198 0.003557334 0.006145095 0.003266493 0.004791480 -0.006848182 0.003309181 -0.004466798 -0.006957505 0.003442177 0.000003238 0.005321803 0.006012596 -0.000091521 -0.005149095 -0.006552147 0.000024486 -0.004357636 -0.000600418 0.000054119 0.007806516 0.050857706 0.011222734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1018.34382077509 -1018.34384071726 -0.000019942172 -1018.34415328396 -0.000312566704 -1018.34415196739 0.000001316574 -1018.34415432499 -0.000002357603 -1018.34415424718 0.000000077812 -1018.34415443562 -0.000000188445 -1018.34415444128 -0.000000005654 -1018.34415444150 -0.000000000222 -1018.34415444154 -0.000000000035 -1018.34415444155 -0.000000000011 -1018.34415444 11 1.013845176799e+03 -4.637026908631e+03 1.484231189150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739650. IVT= 134240 IEndB= 134240 NGot= 2818572288 MDV= 2639539979 LenX= 2639539979 LenY= 2639501902 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. (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 -65.524514 -18.805989 -18.758392 -18.756598 -18.753523 -18.753311 -10.028102 -9.956157 -9.945335 -9.945305 -9.942293 -9.927398 -9.922697 -9.910389 -9.901322 -5.139775 -3.551769 -3.550970 -3.548489 -1.004699 -0.927871 -0.924310 -0.901377 -0.899980 -0.735732 -0.717619 -0.650218 -0.631162 -0.616865 -0.611430 -0.578266 -0.540174 -0.496842 -0.479257 -0.462955 -0.446441 -0.431921 -0.425722 -0.413725 -0.401521 -0.400738 -0.392058 -0.390912 -0.389728 -0.384975 -0.383661 -0.375336 -0.373322 -0.356191 -0.344937 -0.337362 -0.315517 -0.307418 -0.300323 -0.279052 -0.264741 -0.257395 -0.255489 -0.237119 -0.232312 -0.230643 -0.228402 -0.222290 -0.092502 0.002918 0.021665 0.036488 0.045337 0.051540 0.063541 0.086066 0.093265 0.104219 0.105865 0.114437 0.121554 0.124475 0.128477 0.136506 0.145551 0.147673 0.154230 0.159370 0.163391 0.165529 0.168752 0.170635 0.175837 0.189181 0.200076 0.202889 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-0.02708 0.18829 0.03971 0.03235 -0.00715 -0.04793 0.20298 0.06519 1.39746 -0.61437 0.07560 -0.07181 -0.00248 0.01690 0.04739 -0.03802 0.04668 0.17085 0.00160 -0.11206 0.13587 0.13153 0.02373 -0.89436 1.84673 0.25022 -0.01021 -0.00307 0.43989 0.02377 0.03966 1.13558 -0.31991 0.10088 0.01394 0.56749 0.26815 0.92315 0.13717 0.01511 -1.85830 0.06070 -1.60967 0.68738 -0.00887 -0.01596 -0.05108 -0.44151 0.06537 0.00601 0.04430 0.42306 -0.00439 -0.32558 0.10301 -0.05188 -0.87112 -0.00660 0.23864 -0.01855 0.66504 0.27702 -0.12313 -0.06814 -0.00749 0.15823 0.15629 0.14646 0.40395 -0.33097 -0.05949 0.01716 -0.01530 0.14260 -0.00462 0.02220 0.83212 -0.15052 -2.58165 -0.30910 0.55278 -0.01468 -0.45732 2.56710 -0.01901 -0.07957 0.00182 0.32600 -0.10765 0.41202 0.00532 0.00776 -0.01162 0.01341 -0.07196 -0.01354 -0.03248 -0.01342 0.00178 0.01241 -0.00649 0.01818 0.07491 -0.01330 0.00138 0.04582 -0.01672 -0.00014 0.00245 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 0.74952 1.22060 0.89617 1.08484 0.82668 0.10712 1.97611 1.97266 1.97103 0.00976 0.01189 0.01318 0.44910 0.39336 0.37272 0.16764 0.10308 0.12068 1.13224 0.85969 0.92033 0.93457 1.28865 0.96903 1.19704 0.54420 0.23572 0.49496 1.13224 0.85969 0.92008 0.93501 1.28976 0.96900 1.19641 0.54502 0.23589 0.49474 1.13226 0.85967 0.92014 0.93638 0.97408 1.27950 1.19534 0.24815 0.54473 0.50201 1.13242 0.85924 0.95244 0.90375 0.98357 1.25105 1.17438 0.16521 0.46564 0.38582 1.13254 0.85916 0.97706 0.85314 1.29442 1.02240 1.05767 0.45044 0.38424 0.21884 1.17419 0.81434 0.69627 0.80355 0.89246 0.91603 0.90361 0.21812 0.30301 0.20986 1.17426 0.81424 0.72154 0.62234 0.83592 0.94239 0.88847 0.03375 0.19212 0.11143 1.17445 0.81410 0.74732 0.62536 0.76710 0.97451 0.83233 0.02474 0.21428 0.08933 1.17437 0.81443 0.74560 0.66558 0.95644 0.70622 0.95978 0.18857 0.06558 0.21383 1.17437 0.81444 0.74566 0.66550 0.95631 0.70559 0.96040 0.18821 0.06525 0.21397 1.17437 0.81442 0.74691 0.66339 0.69088 0.96227 0.96807 0.05575 0.19607 0.20454 1.17464 0.81405 0.81054 0.22040 0.82611 0.73224 0.88724 0.06300 0.16737 0.05172 1.17444 0.81413 0.76438 0.48114 0.92021 0.76272 0.91980 0.00374 0.24731 0.12286 1.17451 0.81424 0.76649 0.59422 0.93893 0.68342 0.96280 0.10059 0.23571 0.20412 0.50477 0.23922 0.50468 0.23923 0.51083 0.26040 0.51075 0.25957 0.51201 0.26396 0.51206 0.26397 0.51395 0.28068 0.51361 0.26938 0.51362 0.24691 0.51362 0.24685 0.51363 0.27064 0.51395 0.28049 0.51373 0.26823 0.51317 0.26697 0.51395 0.25691 0.51048 0.23609 0.51181 0.25952 0.50690 0.24609 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 O 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 1.553838 -0.576429 -0.577842 -0.592246 -0.273505 -0.249907 -0.931435 -0.336467 -0.263521 -0.490400 -0.489688 -0.476692 0.252685 -0.210723 -0.475033 0.256006 0.256086 0.228773 0.229671 0.224031 0.223971 0.205370 0.217011 0.239469 0.239529 0.215731 0.205566 0.218036 0.219861 0.229140 0.253428 0.228672 0.247013 0.00000 3.45093565e-01 -2.74739214e-03 2.62217246e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8771 -0.0070 0.0666 0.8797 -86.1915 -86.3273 -107.8592 0.0345 15.6341 -0.0430 7.2678 7.1320 -14.3998 0.0345 15.6341 -0.0430 -86.7715 0.7089 -13.4699 14.2340 -0.0345 -38.3116 -38.2094 -0.3519 -6.8691 -0.4145 -6110.8249 -824.3172 -567.9311 -8.0612 380.0958 -11.0100 0.1579 33.9032 -0.2128 -1346.4475 -1408.8973 -233.6401 0.3440 -44.9390 -5.8771 0 -1018.3441544 4.527E-9 2.73E-5 5.4034413,5.3024917,-10.7059331,0.0256529,11.623574,-0.0319419 C01 [X(C9H18O5Si1)] 0.3450936 -0.0027474 0.0262217 @ -0.000046157 0.000010470 -0.000014573 0.000033340 0.000010743 -0.000039886 -0.000049183 -0.000028420 -0.000046914 0.000104055 0.000000069 0.000023159 -0.000041392 -0.000001967 0.000009834 -0.000018259 -0.000006288 0.000094152 -0.000031989 -0.000010604 -0.000033591 0.000013354 0.000004261 0.000017837 0.000012517 -0.000003413 0.000004535 -0.000006750 -0.000031246 0.000014692 0.000035783 0.000047810 0.000028094 -0.000083576 -0.000010829 0.000038822 0.000050112 0.000013800 -0.000129108 -0.000004250 -0.000006907 0.000027020 -0.000000591 -0.000011438 -0.000003622 0.000013825 -0.000003181 0.000003770 0.000016340 -0.000002078 0.000009967 -0.000007135 -0.000002183 0.000003624 -0.000009153 -0.000000906 0.000002562 -0.000001209 -0.000002067 0.000002061 -0.000001829 0.000002161 0.000003196 0.000000226 0.000000379 -0.000000071 -0.000003496 0.000004991 0.000001202 -0.000001432 0.000011333 -0.000001393 -0.000000957 -0.000011451 -0.000000965 -0.000006506 -0.000005647 0.000003437 0.000000401 -0.000002071 -0.000001987 0.000031512 0.000005782 -0.000012919 -0.000004183 0.000008771 -0.000015853 -0.000008280 0.000013415 -0.000003276 0.000005087 0.000001107 0.000003039 0.000003120 0.000002997 0.000005545 0.000006655 0.000002606 0.000007610 216.1787999999999 AuxInfo=1/0/N:15,10,11,12,14,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3,9.3,10.1/rA:33SiOOOOO1CCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000151204 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H18O5Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1787999999999 0 1 AuxInfo=1/0/N:15,10,11,12,14,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3,9.3,10.1/rA:33SiOOOOO1CCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17100.inp" -scrdir="/scratch/" chk=000151204-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 000151204 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 16 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000027 0.093788 0.030015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.336626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.6063763507 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 0 216.1787999999999 AuxInfo=1/0/N:15,10,11,12,14,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3,9.3,10.1/rA:33SiOOOOO1CCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.718451 0.000000 1.718044 2.654222 0.000000 1.723767 2.851363 2.857169 0.000000 5.304856 5.708321 5.685704 6.670403 0.000000 7.002621 7.608595 7.582784 8.046926 2.338519 0.000000 1.893784 3.019089 3.014762 2.880753 3.822043 5.213454 0.000000 2.879486 3.498149 3.483057 4.278323 2.428668 4.252539 1.550989 0.000000 4.255427 4.925446 4.907234 5.415873 1.491170 2.756421 2.536509 1.529556 0.000000 2.827725 1.457870 4.079993 3.528031 6.088759 7.803927 3.636623 4.109907 5.306310 0.000000 2.828918 4.080311 1.457534 3.522335 6.085645 7.791919 3.650389 4.116544 5.307849 5.471752 0.000000 2.836238 3.489450 3.501911 1.463161 8.048591 9.501347 4.310073 5.628879 6.845000 4.106995 4.099824 0.000000 6.603245 7.050024 7.024082 7.860073 1.401753 1.255988 4.979660 3.732073 2.453023 7.324290 7.314388 9.276708 0.000000 7.636239 7.901041 7.873150 9.033825 2.363894 2.456435 6.183041 4.777009 3.748084 8.188842 8.176549 10.405138 1.486388 0.000000 8.943676 9.229596 9.199723 10.289451 3.640723 2.949402 7.417347 6.069375 4.916092 9.458722 9.442344 11.683379 2.478509 1.358096 0.000000 2.475948 3.276690 3.927655 3.046975 4.147210 5.232622 1.108023 2.200077 2.785408 3.442757 4.655434 4.465457 5.160947 6.440952 7.607914 0.000000 2.473871 3.929541 3.276549 3.039738 4.143239 5.221573 1.108096 2.199878 2.780004 4.640835 3.462446 4.460663 5.153209 6.434652 7.599775 1.769957 0.000000 3.072145 3.098254 3.767133 4.586343 2.642262 4.647874 2.197985 1.106301 2.163493 3.500267 4.689686 5.835250 3.974071 4.824609 6.141269 2.563725 3.117168 0.000000 3.064424 3.775051 3.072847 4.577730 2.641701 4.643691 2.197715 1.106239 2.163464 4.679030 3.500506 5.826649 3.970964 4.821589 6.137179 3.117080 2.567310 1.771020 0.000000 4.596071 5.574109 5.112799 5.567016 2.121438 2.697894 2.821097 2.201277 1.106405 6.082741 5.217870 7.006131 2.709084 4.072527 5.108327 3.164687 2.609028 3.103024 2.541544 0.000000 4.601777 5.135410 5.562692 5.574905 2.121400 2.704673 2.821958 2.201428 1.106409 5.221019 6.088800 7.014061 2.712915 4.075257 5.112442 2.615872 3.157638 2.541322 3.103066 1.789933 0.000000 3.125723 2.137165 4.519915 3.929798 5.360237 6.924366 3.304128 3.616720 4.589702 1.109775 5.832864 4.784679 6.503035 7.401198 8.622926 2.901900 4.360916 2.938848 4.382977 5.439643 4.348124 0.000000 3.155801 2.132701 4.538507 3.275500 6.925682 8.474328 4.072040 4.855030 5.987443 1.108205 5.851599 3.622799 8.117949 9.081783 10.329344 3.718027 4.948959 4.396325 5.472940 6.667119 5.806677 1.802168 0.000000 3.702548 2.063897 4.673477 4.492235 6.600749 8.429579 4.584936 4.816229 6.020331 1.101997 6.120484 4.883245 7.838558 8.546018 9.810409 4.457091 5.621979 4.036660 5.289436 6.880464 5.961123 1.797406 1.799881 0.000000 3.703154 4.673063 2.063739 4.490311 6.586792 8.406000 4.593588 4.815160 6.013130 6.119935 1.102006 4.882803 7.816563 8.520141 9.779500 5.631446 4.472984 5.292277 4.028773 5.950072 6.878135 6.549634 6.574324 6.623586 0.000000 3.153983 4.525460 2.132655 3.265807 6.933593 8.477544 4.093749 4.869097 6.001170 5.843714 1.108275 3.603428 8.121198 9.081135 10.325574 4.972564 3.750697 5.487070 4.403723 5.818916 6.685450 6.273386 6.024973 6.562727 1.799670 0.000000 3.131624 4.535156 2.136950 3.917963 5.372163 6.919478 3.325874 3.639026 4.602851 5.842207 1.109769 4.770020 6.504695 7.403091 8.618971 4.382131 2.924135 4.410316 2.960187 4.352901 5.454644 6.002738 6.282604 6.563697 1.797495 1.802040 0.000000 3.190592 3.975917 3.286067 2.128347 8.380570 9.912402 4.756947 5.976305 7.241405 4.855675 3.603299 1.107074 9.634191 10.711005 12.002212 5.127688 4.780272 6.260676 5.973558 7.319187 7.558458 5.581632 4.521393 5.548042 4.246249 2.945779 4.412055 0.000000 3.084531 3.145677 3.786875 2.134226 8.316662 9.900591 4.721466 5.903810 7.204607 3.580997 4.661117 1.107364 9.590332 10.644258 11.946337 4.808052 5.097629 5.903803 6.136236 7.519213 7.329351 4.432280 3.013356 4.185688 5.326212 4.333023 5.418047 1.798773 0.000000 3.710289 4.411003 4.508080 2.071527 8.719948 9.976777 4.906702 6.342637 7.422528 4.805187 4.958455 1.102144 9.874919 11.083580 12.322805 4.889837 4.935061 6.604917 6.634779 7.510553 7.484702 5.391423 4.136830 5.623777 5.789730 4.324586 5.530192 1.801989 1.803739 0.000000 7.420365 7.537964 7.511293 8.938483 2.471690 3.373770 6.178976 4.669917 3.962428 7.889615 7.880021 10.243556 2.203282 1.094854 2.153802 6.541918 6.538376 4.570283 4.568658 4.431262 4.432033 7.189362 8.856796 8.137958 8.114891 8.856587 7.197219 10.499880 10.407964 11.005735 0.000000 9.761542 9.951633 9.921124 11.177813 4.508628 4.043396 8.327431 6.914983 5.872815 10.189182 10.171905 12.543711 3.486215 2.144856 1.094865 8.558408 8.551096 6.904007 6.900116 6.107718 6.111267 9.381377 11.107714 10.453063 10.420570 11.102044 9.377944 12.832874 12.763943 13.228370 2.518923 0.000000 9.302896 9.701236 9.670999 10.524286 4.055361 2.669021 7.646428 6.432109 5.110022 9.878984 9.860948 11.954493 2.700304 2.132944 1.096365 7.742785 7.732599 6.606520 6.601686 5.160349 5.165858 8.990025 10.675374 10.314465 10.282078 10.671488 8.981622 12.312285 12.278411 12.513036 3.121367 1.879337 0.000000 C9H18O5Si 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 0 216.1787999999999 AuxInfo=1/0/N:15,10,11,12,14,8,9,7,13,6,2,3,4,5,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3,9.3,10.1/rA:33SiOOOOO1CCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s2;s3;s4;s5s6;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0547738 0.1671334 0.1606131 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= 7262 LenP2D= 22590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.27D-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= 185 185 186 186 186 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1017.94980893788 -1018.07781664650 -0.128007708616 -1018.16334410283 -0.085527456331 -1017.39621893050 0.767125172332 -1018.27184350186 -0.875624571359 -1018.32645504476 -0.054611542903 -1018.34258734400 -0.016132299245 -1018.34376161440 -0.001174270398 -1018.34381769094 -0.000056076541 -1018.34384075725 -0.000023066312 -1018.34415421139 -0.000313454131 -1018.34415492121 -0.000000709822 -1018.34415485978 0.000000061432 -1018.34415504775 -0.000000187971 -1018.34415505917 -0.000000011425 -1018.34415506045 -0.000000001277 -1018.34415506096 -0.000000000508 -1018.34415506096 -0.000000000007 -1018.34415506098 -0.000000000018 -1018.34415506 19 1.013845165359e+03 -4.637026851473e+03 1.484231154702e+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=182615179. 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= 2.20D+02 9.77D+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= 8.09D+01 3.06D+00. 99 vectors produced by pass 2 Test12= 8.25D-15 1.00D-09 XBig12= 2.61D-01 9.45D-02. 99 vectors produced by pass 3 Test12= 8.25D-15 1.00D-09 XBig12= 1.17D-04 1.25D-03. 56 vectors produced by pass 4 Test12= 8.25D-15 1.00D-09 XBig12= 1.11D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 8.25D-15 1.00D-09 XBig12= 9.16D-13 1.17D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.00D-09 XBig12= 2.75D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.74D-15 Solved reduced A of dimension 459 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.752 -0.151 111.136 5.940 -0.010 114.568 260.272 -0.362 163.058 -4.152 0.080 212.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1572.800S 2017-08-30T14:37:43.000+02:00 -65.52451 -18.80599 -18.75839 -18.75660 -18.75352 -18.75331 -10.02810 -9.95616 -9.94534 -9.94530 -9.94229 -9.92740 -9.92270 -9.91039 -9.90132 -5.13978 -3.55177 -3.55097 -3.54849 -1.00470 -0.92787 -0.92431 -0.90138 -0.89998 -0.73573 -0.71762 -0.65022 -0.63116 -0.61687 -0.61143 -0.57827 -0.54017 -0.49684 -0.47926 -0.46295 -0.44644 -0.43192 -0.42572 -0.41372 -0.40152 -0.40074 -0.39206 -0.39091 -0.38973 -0.38497 -0.38366 -0.37534 -0.37332 -0.35619 -0.34494 -0.33736 -0.31552 -0.30742 -0.30032 -0.27905 -0.26474 -0.25740 -0.25549 -0.23712 -0.23231 -0.23064 -0.22840 -0.22229 -0.09250 0.00292 0.02166 0.03649 0.04534 0.05154 0.06354 0.08607 0.09326 0.10422 0.10586 0.11444 0.12155 0.12448 0.12848 0.13651 0.14555 0.14767 0.15423 0.15937 0.16339 0.16553 0.16875 0.17063 0.17584 0.18918 0.20008 0.20289 0.20893 0.21078 0.21193 0.22529 0.24175 0.24363 0.25042 0.25921 0.26285 0.27239 0.27347 0.27731 0.28961 0.29331 0.29464 0.30478 0.32647 0.33412 0.34270 0.34577 0.34728 0.36848 0.38898 0.39579 0.40602 0.41913 0.42711 0.44170 0.44908 0.45977 0.47701 0.48033 0.48688 0.49620 0.53218 0.54894 0.57219 0.67166 0.71417 0.71480 0.72679 0.73242 0.75603 0.77063 0.79328 0.80757 0.81181 0.82952 0.83097 0.83907 0.85412 0.86522 0.88141 0.89832 0.90252 0.93054 0.95561 0.96712 1.00093 1.02057 1.02984 1.03584 1.04341 1.04504 1.05837 1.07706 1.08575 1.08839 1.10924 1.12722 1.14999 1.16097 1.16708 1.16985 1.18990 1.20893 1.24621 1.33418 1.40028 1.56567 1.60197 1.65096 1.71225 1.75552 4.94125 5.01081 5.01419 5.56429 22.30787 22.47895 22.49540 22.51021 22.51304 22.51431 22.60018 22.65103 22.66276 41.49100 41.49407 41.50959 41.54869 41.55539 142.91217 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 O 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 1.553833 -0.576425 -0.577844 -0.592244 -0.273504 -0.249908 -0.931435 -0.336471 -0.263520 -0.490386 -0.489702 -0.476687 0.252687 -0.210723 -0.475036 0.256006 0.256084 0.228773 0.229673 0.224031 0.223971 0.205367 0.217008 0.239466 0.239532 0.215733 0.205568 0.218035 0.219863 0.229139 0.253428 0.228672 0.247015 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 O C C C C C C C C C 1.553833 -0.576425 -0.577844 -0.592244 -0.273504 -0.249908 -0.419344 0.121975 0.184482 0.171456 0.171131 0.190350 0.252687 0.042705 0.000651 0.00000 3.45158161e-01 -4.11414800e-03 2.51337704e-02 1.87752003e+02 -1.50908512e-01 1.11135505e+02 5.94041847e+00 -1.02990936e-02 1.14568339e+02 -2.8723 0.0015 0.0017 0.0021 5.6436 13.0718 19.0688 20.2276 27.1490 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 16.6743 19.7981 24.9624 43.1985 54.6951 56.8541 72.6806 80.8055 82.5659 85.3982 86.8353 89.3927 117.3850 126.4719 136.2005 149.3401 196.2734 209.0757 227.2202 229.2735 291.8907 310.2390 341.9174 362.4141 415.9421 486.4715 507.5993 571.8913 648.9629 686.8338 715.6993 756.4350 779.7027 780.4739 825.7871 846.9118 940.7564 994.8135 1006.6864 1013.7207 1028.3086 1047.7007 1052.4138 1062.8151 1069.0590 1082.6774 1119.5892 1123.0272 1124.0855 1132.4945 1144.0017 1146.6255 1151.0476 1157.2134 1233.2024 1250.6461 1287.5786 1289.1095 1322.5779 1371.0581 1411.6464 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