Gaussian 09 GINC-KIMIK2073 CBGUSER 000115788 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,8,13,11,12,9,10,5,6,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,11.3/rA:30OOOCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6s7;s3s4;s6;s7;s11s12;s8;s4;s5;s5;s8;s8;s9;s10;s10;s11;s12;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1027.inp" -scrdir="/scratch/" chk=000115788.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115788 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 14 5 7 4 29 10 30 5 10 15 16 17 8 9 11 9 12 14 18 19 20 21 22 13 23 13 24 25 26 27 28 1.4239 1.3695 1.4295 0.9726 1.4237 0.9725 1.5244 1.523 1.0958 1.0985 1.0961 1.4911 1.3949 1.3949 1.3905 1.3906 1.5266 1.0972 1.0972 1.0871 1.0943 1.0947 1.3948 1.0868 1.3948 1.0856 1.0862 1.0953 1.0945 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 10 2 2 2 5 5 10 1 1 1 4 4 16 8 8 9 1 1 9 6 6 6 14 14 18 6 6 7 3 3 3 4 4 21 6 6 13 7 7 13 11 11 12 8 8 8 26 26 27 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 29 30 5 10 15 10 15 15 4 16 17 16 17 17 9 11 11 9 12 12 14 18 19 18 19 19 7 20 20 4 21 22 21 22 22 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 116.7161 107.4004 107.5038 108.7097 107.9878 106.5776 111.4515 110.4836 111.4397 109.838 110.6339 109.1048 107.6376 109.8991 109.7133 120.0184 119.9874 119.9942 119.706 119.6879 120.6061 112.3726 109.9575 109.9586 109.3542 109.3559 105.6162 119.6989 120.4703 119.8308 108.9417 108.6287 107.1469 111.8065 111.2419 108.9325 120.0044 120.7158 119.2797 119.7014 122.6713 117.6046 119.995 119.972 120.0319 111.1943 110.1904 111.1923 108.113 107.9133 108.1185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 29 29 29 30 30 30 2 2 2 10 10 10 15 15 15 2 2 2 5 5 5 15 15 15 9 9 9 11 11 11 8 8 11 11 8 8 9 9 1 1 12 12 1 1 9 9 6 6 6 18 18 18 19 19 19 6 6 23 23 7 7 24 24 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 5 5 5 7 7 4 4 4 10 10 10 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 4 16 17 9 12 5 10 15 4 21 22 1 16 17 1 16 17 1 16 17 3 21 22 3 21 22 3 21 22 14 18 19 14 18 19 7 20 7 20 13 23 13 23 6 20 6 20 13 24 13 24 26 27 28 26 27 28 26 27 28 12 25 12 25 11 25 11 25 -151.9298 -33.2418 87.5467 150.0315 -29.9973 179.4516 58.3926 -61.4505 -61.0867 60.9284 178.4655 60.8714 -59.6467 -179.0869 179.7782 59.2601 -60.1801 -55.7489 -176.267 64.2928 -61.8615 178.0682 56.0317 178.802 58.7316 -63.3048 54.8679 -65.2024 172.7611 -89.9907 32.0654 147.9502 90.01 -147.9339 -32.0492 -179.9919 0.1194 0.0075 -179.8813 179.9908 -0.024 -0.0085 179.9766 179.9678 -0.1427 -0.0031 179.8863 -179.9711 -1.7444 -0.0002 178.2265 -60.146 179.9946 60.1297 177.456 57.5966 -62.2683 62.2546 -57.6048 -177.4697 0.0052 -179.6206 -179.9802 0.394 -0.0009 179.6247 -178.3164 1.3092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6057 LenP2D= 20092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00342 0.00414 0.00630 0.00891 0.01302 0.01411 0.01648 0.01934 0.02151 0.02158 0.02164 0.02171 0.02185 0.02192 0.02218 0.02294 0.04231 0.04348 0.05238 0.05500 0.05558 0.05591 0.05619 0.05641 0.05903 0.06172 0.07341 0.09346 0.11048 0.11494 0.12824 0.13486 0.13893 0.15155 0.15990 0.16000 0.16001 0.16002 0.16020 0.16095 0.16213 0.16451 0.16949 0.19734 0.21721 0.21945 0.21980 0.22560 0.23452 0.23532 0.24362 0.25023 0.28157 0.29854 0.30890 0.32620 0.33499 0.33949 0.33969 0.33994 0.34077 0.34186 0.34207 0.34212 0.34290 0.34338 0.34459 0.35142 0.35187 0.35260 0.35455 0.40039 0.41555 0.42381 0.42667 0.43304 0.46226 0.46634 0.47207 0.47664 0.51611 0.52875 0.53327 RFO step: Lambda=-9.42362876D-08. 1 2 3 0.00182045 0.00000234 0.00000000 0.00000165 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.77473 2.65818 2.77051 1.88173 2.79264 1.87299 2.88577 2.91585 2.10432 2.09258 2.10123 2.87792 2.66822 2.68770 2.67611 2.67687 2.93421 2.09139 2.09192 2.07060 2.09602 2.08430 2.66407 2.07194 2.67360 2.06698 2.07136 2.08834 2.08950 2.08793 2.05229 1.85884 1.90799 1.88522 1.90471 1.92338 1.95964 1.88746 1.90339 1.87178 1.93347 1.90875 1.90044 1.93828 1.91102 2.10368 2.10571 2.07317 2.00862 2.17181 2.10273 1.95825 1.91860 1.91593 1.90154 1.90210 1.86497 2.10753 2.11076 2.06489 1.90960 1.94486 1.81925 1.94203 1.93284 1.91179 2.09961 2.08811 2.09547 2.07102 2.12168 2.09048 2.11231 2.09234 2.07853 1.93559 1.93612 1.93335 1.88849 1.87890 1.88948 -3.11081 -1.03900 1.06892 3.13803 -0.01127 2.84397 0.70891 -1.38074 -1.32614 0.82886 2.88921 1.54934 -0.54369 -2.64924 -2.63287 1.55729 -0.54827 -0.53206 -2.62508 1.55255 -0.91342 -3.07009 1.08231 -3.00308 1.12344 -1.00735 1.18854 -0.96813 -3.09891 -1.58775 0.53110 2.57773 1.51541 -2.64893 -0.60230 3.10051 -0.03907 -0.00335 3.14025 -3.09996 0.04440 0.00386 -3.13497 3.13479 -0.00876 0.00057 3.14020 -3.13177 0.01177 0.00173 -3.13792 -1.04284 3.14125 1.04239 3.11175 1.01264 -1.08622 1.08279 -1.01631 -3.11517 -0.00160 -3.14033 3.13722 -0.00152 -0.00122 3.13754 3.13847 -0.00596 0.00007 0.00009 -0.00005 0.00001 0.00009 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00014 0.00022 -0.00013 0.00004 0.00012 0.00003 -0.00019 0.00011 0.00012 -0.00005 0.00001 -0.00002 -0.00005 0.00002 0.00000 -0.00005 0.00007 -0.00006 -0.00004 -0.00002 -0.00007 -0.00004 -0.00010 -0.00001 -0.00004 -0.00004 0.00001 -0.00002 -0.00003 -0.00003 -0.00012 -0.00010 -0.00013 0.00013 0.00003 0.00006 0.00009 -0.00004 -0.00025 0.00009 0.00004 -0.00015 0.00029 -0.00026 0.00000 0.00007 -0.00003 -0.00003 -0.00009 -0.00006 0.00014 -0.00004 -0.00001 -0.00003 0.00003 -0.00008 0.00014 -0.00009 0.00025 -0.00016 -0.00018 -0.00006 -0.00011 0.00012 0.00011 0.00010 0.00007 -0.00004 -0.00003 -0.00010 -0.00015 0.00025 0.00001 -0.00004 0.00003 -0.00008 -0.00004 0.00003 0.00005 0.00001 0.00003 0.00033 0.00076 0.00069 0.00037 0.00030 0.00092 0.00072 0.00098 0.00094 0.00093 0.00096 -0.00130 -0.00157 -0.00159 -0.00113 -0.00140 -0.00141 -0.00142 -0.00169 -0.00170 -0.00073 -0.00061 -0.00090 -0.00096 -0.00085 -0.00114 -0.00080 -0.00068 -0.00097 -0.00041 -0.00041 -0.00026 -0.00032 -0.00032 -0.00017 0.00011 0.00016 0.00002 0.00007 -0.00012 0.00005 -0.00003 0.00014 -0.00006 -0.00011 0.00001 -0.00004 0.00005 -0.00006 -0.00002 -0.00013 0.00015 0.00017 0.00013 0.00017 0.00019 0.00015 0.00003 0.00005 0.00001 0.00002 -0.00004 -0.00016 -0.00021 0.00001 0.00006 0.00012 0.00017 0.00003 0.00007 -0.00010 -0.00003 0.00013 0.00001 0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00011 0.00023 -0.00013 0.00007 -0.00003 0.00007 0.00005 0.00004 -0.00019 -0.00004 -0.00024 0.00004 -0.00002 0.00023 0.00003 0.00007 -0.00006 -0.00001 -0.00008 0.00005 0.00004 0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00005 -0.00015 0.00000 0.00006 -0.00005 0.00008 0.00001 -0.00002 0.00001 -0.00003 0.00010 -0.00007 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00087 -0.00106 -0.00115 -0.00027 0.00011 0.00035 0.00027 0.00048 0.00077 0.00078 0.00080 -0.00125 -0.00094 -0.00110 -0.00123 -0.00091 -0.00107 -0.00140 -0.00108 -0.00125 -0.00060 -0.00049 -0.00060 -0.00069 -0.00058 -0.00069 -0.00065 -0.00053 -0.00064 -0.00082 -0.00084 -0.00084 -0.00087 -0.00089 -0.00089 -0.00010 -0.00002 -0.00005 0.00003 0.00011 -0.00005 0.00007 -0.00010 0.00034 0.00026 -0.00002 -0.00010 -0.00033 -0.00034 0.00006 0.00005 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00006 0.00006 0.00008 -0.00002 -0.00005 0.00015 0.00012 -0.00005 -0.00002 -0.00003 0.00000 0.00017 0.00029 -0.00022 0.00002 0.00024 0.00003 -0.00014 0.00012 0.00010 -0.00005 0.00002 -0.00006 -0.00008 0.00003 0.00002 -0.00009 0.00006 -0.00005 -0.00002 -0.00002 -0.00005 -0.00005 -0.00007 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00023 0.00014 -0.00026 0.00019 -0.00001 0.00013 0.00014 0.00000 -0.00044 0.00005 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2.10442 2.09253 2.10125 2.87787 2.66814 2.68773 2.67613 2.67678 2.93427 2.09134 2.09190 2.07058 2.09596 2.08424 2.66400 2.07194 2.67362 2.06695 2.07135 2.08832 2.08948 2.08792 2.05207 1.85898 1.90773 1.88542 1.90470 1.92351 1.95978 1.88746 1.90295 1.87183 1.93327 1.90864 1.90071 1.93825 1.91104 2.10382 2.10562 2.07312 2.00845 2.17181 2.10291 1.95821 1.91860 1.91595 1.90153 1.90202 1.86508 2.10745 2.11101 2.06473 1.90948 1.94465 1.81914 1.94221 1.93289 1.91197 2.09969 2.08804 2.09545 2.07089 2.12163 2.09066 2.11230 2.09230 2.07858 1.93552 1.93607 1.93335 1.88854 1.87894 1.88952 -3.11135 -1.03929 1.06846 3.13813 -0.01086 2.84524 0.70990 -1.37928 -1.32442 0.83057 2.89097 1.54678 -0.54619 -2.65193 -2.63523 1.55498 -0.55075 -0.53488 -2.62785 1.54960 -0.91476 -3.07119 1.08081 -3.00474 1.12201 -1.00917 1.18709 -0.96934 -3.10053 -1.58898 0.52984 2.57663 1.51422 -2.65014 -0.60336 3.10052 -0.03892 -0.00338 3.14036 -3.09997 0.04440 0.00389 -3.13492 3.13507 -0.00861 0.00056 3.14006 -3.13205 0.01137 0.00177 -3.13800 -1.04268 3.14142 1.04254 3.11192 1.01284 -1.08604 1.08288 -1.01621 -3.11508 -0.00160 -3.14042 3.13721 -0.00161 -0.00125 3.13759 3.13856 -0.00579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000016 0.008082 0.001820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.184559e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 14 5 7 4 29 10 30 5 10 15 16 17 8 9 11 9 12 14 18 19 20 21 22 13 23 13 24 25 26 27 28 1.4683 1.4066 1.4661 0.9958 1.4778 0.9911 1.5271 1.543 1.1136 1.1073 1.1119 1.5229 1.412 1.4223 1.4161 1.4165 1.5527 1.1067 1.107 1.0957 1.1092 1.103 1.4098 1.0964 1.4148 1.0938 1.0961 1.1051 1.1057 1.1049 -DE/DX = 0.0001|-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|-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 5 4 10 2 2 2 5 5 10 1 1 1 4 4 16 8 8 9 1 1 9 6 6 6 14 14 18 6 6 7 3 3 3 4 4 21 6 6 13 7 7 13 11 11 12 8 8 8 26 26 27 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 29 30 5 10 15 10 15 15 4 16 17 16 17 17 9 11 11 9 12 12 14 18 19 18 19 19 7 20 20 4 21 22 21 22 22 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 117.5877 106.504 109.3199 108.0153 109.132 110.2018 112.2792 108.1433 109.0561 107.2449 110.7795 109.3632 108.8873 111.0555 109.4934 120.5322 120.6484 118.7836 115.0854 124.4358 120.4773 112.1992 109.9277 109.7749 108.9499 108.9824 106.8547 120.7528 120.9375 118.3096 109.4122 111.4322 104.2354 111.2702 110.7433 109.5373 120.2988 119.6397 120.0613 118.6606 121.5635 119.7757 121.0264 119.8824 119.0911 110.9012 110.9316 110.7726 108.2023 107.653 108.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 7 5 5 29 29 29 30 30 30 2 2 2 10 10 10 15 15 15 2 2 2 5 5 5 15 15 15 9 9 9 11 11 11 8 8 11 11 8 8 9 9 1 1 12 12 1 1 9 9 6 6 6 18 18 18 19 19 19 6 6 23 23 7 7 24 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 5 5 5 7 7 4 4 4 10 10 10 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 4 16 17 9 12 5 10 15 4 21 22 1 16 17 1 16 17 1 16 17 3 21 22 3 21 22 3 21 22 14 18 19 14 18 19 7 20 7 20 13 23 13 23 6 20 6 20 13 24 13 24 26 27 28 26 27 28 26 27 28 12 25 12 25 11 25 11 -178.2364 -59.5305 61.2444 179.7956 -0.6455 162.9474 40.6176 -79.1104 -75.982 47.4904 165.5396 88.7704 -31.151 -151.7904 -150.8526 89.226 -31.4133 -30.4847 -150.4061 88.9545 -52.3353 -175.9032 62.0118 -172.0638 64.3683 -57.7167 68.0983 -55.4697 -177.5546 -90.9712 30.4297 147.6932 86.8265 -151.7726 -34.5091 177.6463 -2.2386 -0.192 179.9232 -177.6147 2.5439 0.221 -179.6204 179.6104 -0.5018 0.0325 179.9203 -179.4371 0.6741 0.0993 -179.7894 -59.75 179.9802 59.7245 178.2899 58.0202 -62.2356 62.0393 -58.2304 -178.4862 -0.0916 -179.9279 179.7492 -0.0871 -0.0697 179.7679 179.8211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,8,13,11,12,9,10,5,6,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,11.3/rA:30OOOCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6s7;s3s4;s6;s7;s11s12;s8;s4;s5;s5;s8;s8;s9;s10;s10;s11;s12;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.818424 0.000000 4.812023 2.797074 0.000000 2.413362 1.429535 2.398804 0.000000 1.423890 2.401093 3.756530 1.524359 0.000000 3.658477 5.741035 8.211867 5.887926 4.742921 0.000000 1.369464 3.845162 5.997146 3.631178 2.378274 2.408572 0.000000 4.886671 6.723415 9.350649 7.063149 6.065550 1.491133 3.775274 0.000000 2.386710 4.495545 6.971828 4.625016 3.608453 1.394872 1.390542 2.500048 0.000000 3.765307 2.389120 1.423705 1.523027 2.518212 7.123806 4.847633 8.367302 5.955998 0.000000 4.150619 6.342618 8.574881 6.299223 4.956738 1.394946 2.781155 2.499721 2.415983 7.346891 0.000000 2.386565 4.690553 6.478417 4.259292 2.774307 2.789672 1.390627 4.280804 2.415884 5.163297 2.415828 0.000000 3.658384 5.894959 7.797259 5.605173 4.143753 2.416038 2.408645 3.781483 2.789750 6.475595 1.394793 1.394836 0.000000 5.582809 6.868376 9.587061 7.464978 6.615644 2.507394 4.554467 1.526635 3.335299 8.687272 3.335118 5.062773 4.560213 0.000000 2.648973 2.034248 2.639027 1.095780 2.166438 6.248764 4.005990 7.354134 4.906155 2.177243 6.777338 4.781865 6.151636 7.881991 0.000000 2.082435 2.619041 4.031206 2.131922 1.098494 4.642772 2.517613 5.989665 3.706345 2.723341 4.684990 2.590194 3.811404 6.360020 3.052009 0.000000 2.061698 3.352162 4.060481 2.159297 1.096119 5.245813 2.865765 6.640146 4.207849 2.764570 5.272552 2.908353 4.274397 7.348867 2.529944 1.794567 0.000000 4.909855 6.717692 9.366559 7.080560 6.217913 2.131701 4.004970 1.097189 2.642438 8.482654 3.347139 4.768283 4.505502 2.155146 7.218583 6.316352 6.801924 0.000000 5.696288 7.720626 10.283901 7.960108 6.856705 2.131722 4.498380 1.097199 3.347412 9.237822 2.641846 4.768008 4.009261 2.155176 8.241496 6.770078 7.318841 1.748083 0.000000 2.621546 4.322369 6.924219 4.649055 3.943771 2.159917 2.149239 2.715299 1.087076 6.087941 3.404300 3.397833 3.876798 3.408601 4.778218 4.193025 4.650696 2.460192 3.685472 0.000000 4.096165 3.356150 2.054201 2.180669 2.781002 7.511435 5.148258 8.837460 6.382530 1.094294 7.602607 5.273712 6.595137 9.295058 2.575359 3.087532 2.577118 8.968609 9.632012 6.615152 0.000000 4.108766 2.629512 2.035763 2.173970 2.808821 7.102776 4.968872 8.352117 6.059375 1.094716 7.217578 5.125931 6.325139 8.528748 3.086981 2.561708 3.171889 8.591303 9.215776 6.288229 1.781357 0.000000 5.237327 7.374449 9.610940 7.363214 6.011007 2.162322 3.867870 2.718899 3.405631 8.368863 1.086777 3.395810 2.146913 3.412938 7.861645 5.675529 6.293215 3.688617 2.463393 4.309794 8.611478 8.181921 0.000000 2.669382 4.736994 6.072171 4.040888 2.529750 3.874295 2.177643 5.365322 3.414793 4.685149 3.382684 1.085563 2.127736 6.118282 4.605284 2.319384 2.331696 5.835942 5.822110 4.314717 4.613139 4.639469 4.266735 0.000000 4.537521 6.682193 8.353966 6.288944 4.796632 3.400134 3.393907 4.651956 3.875901 6.977602 2.153808 2.154484 1.086164 5.365162 6.886506 4.366442 4.764785 5.448385 4.708447 4.962949 6.985776 6.748192 2.468947 2.441649 0.000000 5.922760 7.172394 9.803647 7.732828 6.794011 2.782692 4.794926 2.177016 3.778106 8.830370 3.161332 5.030410 4.333027 1.095316 8.273356 6.376269 7.495977 3.074680 2.521362 4.096819 9.413406 8.549981 3.029797 6.030390 4.975771 0.000000 6.545809 7.766251 10.524022 8.424287 7.634604 3.449670 5.560963 2.163797 4.273601 9.681657 4.273353 6.111231 5.566427 1.094525 8.784422 7.420247 8.374737 2.476099 2.476183 4.193643 10.314065 9.545274 4.198047 7.177620 6.337234 1.772887 0.000000 5.159996 6.063716 8.822893 6.811011 6.139501 2.782499 4.328778 2.176927 3.161369 8.025781 3.777914 5.030462 4.801518 1.095232 7.240310 5.885406 6.985044 2.521346 3.074616 3.025404 8.723852 7.863318 4.100726 6.043708 5.689561 1.771216 1.772881 0.000000 3.697925 0.972588 2.387809 1.954753 3.241448 6.644348 4.787728 7.553157 5.380213 2.519877 7.297467 5.653302 6.867326 7.638055 2.272853 3.500828 4.081439 7.480031 8.575161 5.096655 3.538858 2.848072 8.326041 5.658500 7.648272 7.979206 8.484695 6.771277 0.000000 4.873699 3.116742 0.972464 2.555404 3.958524 8.417102 6.160040 9.533280 7.114182 1.950758 8.849628 6.731713 8.096364 9.878599 2.372046 4.465738 4.151626 9.451232 10.457789 6.991178 2.295243 2.837474 9.912735 6.340262 8.695023 10.182140 10.788465 9.130599 2.661749 0.000000 1.5678108 0.2643984 0.2389718 -9.95192 -9.95119 -9.90017 -9.89586 -9.89077 -9.88700 -9.88633 -9.88549 -9.87504 -0.98519 -0.97163 -0.93665 -0.78166 -0.72352 -0.70969 -0.67280 -0.65119 -0.62699 -0.57461 -0.55782 -0.54188 -0.51532 -0.49258 -0.47738 -0.45887 -0.43723 -0.43203 -0.41772 -0.40990 -0.39576 -0.38992 -0.37641 -0.36919 -0.36388 -0.34817 -0.32987 -0.31934 -0.31698 -0.29774 -0.29052 -0.28756 -0.28253 -0.27380 -0.25674 -0.24485 -0.21566 -0.21383 -0.18829 -0.02641 -0.01532 0.02429 0.05980 0.07518 0.09099 0.10240 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0.000000 4.658363 7.056157 8.689065 6.486406 4.961320 3.448560 3.427167 4.732071 3.909568 7.270249 2.174555 2.170520 1.096118 5.408913 6.886742 4.730915 4.728647 5.550286 4.807889 5.004890 7.223631 7.140623 2.505103 2.490951 0.000000 5.981635 8.384371 10.735608 8.280030 7.169372 2.819526 4.861779 2.203747 3.839793 9.664524 3.177961 5.085937 4.351548 1.105100 8.227348 7.095492 7.583950 3.105010 2.543754 4.195778 9.863918 9.903266 3.028934 6.082544 4.986636 0.000000 6.597987 9.029888 11.278753 8.883307 7.956376 3.511908 5.657413 2.204598 4.358539 10.321159 4.339096 6.210255 5.635206 1.105716 8.610966 8.078780 8.399945 2.517944 2.519921 4.310012 10.470493 10.727942 4.249036 7.274501 6.404727 1.790880 0.000000 5.181157 7.359519 9.739912 7.354443 6.496570 2.817265 4.387993 2.201955 3.223390 8.834776 3.800483 5.081605 4.820497 1.104887 7.158045 6.542784 7.085263 2.542384 3.104275 3.133935 9.106129 9.207035 4.113337 6.083146 5.704401 1.783975 1.791349 0.000000 4.002434 0.995767 2.237584 1.992593 3.256611 7.552799 5.296563 8.656988 6.220649 2.450975 8.036272 5.970484 7.343061 9.002399 2.485672 3.340163 4.054447 8.554639 9.604375 6.054523 3.492071 2.764937 9.114893 5.652822 8.009157 9.330190 9.911306 8.238014 0.000000 4.997813 3.269914 0.991144 2.776498 4.196068 8.628247 6.351621 9.722085 7.264441 2.033579 9.137512 7.032567 8.429118 10.418799 2.680133 4.800251 4.409156 9.434668 10.549434 7.033996 2.350381 2.875419 10.224674 6.666593 9.080251 10.884456 11.278234 9.800172 2.723577 0.000000 1.7310205 0.2332345 0.2163568 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= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5971 LenP2D= 19672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.15D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.263343271769 -653.335934605931 -0.072591334161 -653.537235822575 -0.201301216644 -653.551554216468 -0.014318393893 -653.556034778606 -0.004480562137 -653.557040770444 -0.001005991838 -653.557061617284 -0.000020846840 -653.557064428924 -0.000002811640 -653.557041778072 0.000022650852 -653.557041861937 -0.000000083865 -653.557041970707 -0.000000108770 -653.557042050551 -0.000000079844 -653.557042054183 -0.000000003632 -653.557042054298 -0.000000000115 -653.557042054319 -0.000000000020 -653.557042054320 -0.000000000001 -653.557042054 16 6.513879403883e+02 -3.276175353072e+03 1.096497994515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.51759889e-01 -6.50279994e-01 4.11378121e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006846512 0.025748725 0.019743799 0.024146551 0.011148464 -0.011513242 -0.019805937 0.021535495 -0.014190949 0.008655576 -0.007731278 -0.001156595 -0.015966746 0.000627476 -0.005421217 0.005319481 0.003969447 0.006324982 -0.000935726 -0.005778072 -0.003644229 0.007573927 0.004162810 0.006550383 -0.001358864 0.009922018 0.006527988 0.008294723 -0.018898057 0.004361297 0.006627715 -0.010328505 -0.007346128 0.002717527 -0.020775842 -0.009061461 0.003017806 -0.005454159 -0.003831846 0.002589408 0.004753430 -0.003253924 -0.005245895 -0.007433270 0.014023945 0.002148963 -0.001999903 -0.006369013 -0.005516626 -0.009200178 0.000683512 -0.001360337 0.004508913 0.004712684 0.005728732 -0.003333668 -0.000325307 -0.002458395 0.004489973 0.002466651 0.001849435 -0.013538214 0.002445070 0.001832091 0.002139295 -0.004107469 0.006784188 0.000129270 -0.001055412 -0.006556486 -0.001659273 0.000735001 0.000523694 -0.006110015 -0.002532424 0.000726694 -0.003054624 -0.005487737 0.005463129 0.005501025 -0.000470141 -0.005251568 0.003122569 -0.001262145 -0.013652054 0.011072059 -0.003312886 -0.009044494 0.002464090 0.015766813 0.025748725 0.008685514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.576545583241 -653.576572227844 -0.000026644604 -653.576571757386 0.000000470458 -653.576572497469 -0.000000740083 -653.576572513417 -0.000000015948 -653.576572523536 -0.000000010119 -653.576572523916 -0.000000000380 -653.576572523924 -0.000000000008 -653.576572523929 -0.000000000005 -653.576572524 9 6.503664669305e+02 -3.230193325650e+03 1.074145292551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.787720 -18.785425 -18.753683 -9.962415 -9.960759 -9.958779 -9.957784 -9.909220 -9.903550 -9.900638 -9.895340 -9.893842 -9.892973 -9.881338 -0.966303 -0.953733 -0.919746 -0.772807 -0.719046 -0.704281 -0.668873 -0.648020 -0.625947 -0.570507 -0.549610 -0.538611 -0.514580 -0.482557 -0.470680 -0.452869 -0.435781 -0.425839 -0.409912 -0.402641 -0.392910 -0.385247 -0.373531 -0.364653 -0.355087 -0.346867 -0.329649 -0.318836 -0.316653 -0.301628 -0.294249 -0.290560 -0.281795 -0.275403 -0.267998 -0.251381 -0.216217 -0.214201 -0.188000 -0.031875 -0.020651 0.013021 0.046554 0.071507 0.079825 0.092745 0.100967 0.107494 0.111732 0.113231 0.123854 0.127334 0.140918 0.144782 0.152344 0.156917 0.162936 0.169706 0.174210 0.177492 0.184329 0.188280 0.198080 0.206988 0.214484 0.224608 0.231120 0.243908 0.261256 0.270341 0.272026 0.282876 0.289323 0.298454 0.311539 0.322686 0.325399 0.329659 0.338297 0.351475 0.361846 0.373910 0.374691 0.378082 0.386539 0.397948 0.412197 0.414763 0.423436 0.425181 0.431868 0.455709 0.457665 0.467707 0.493776 0.499870 0.524051 0.541942 0.550584 0.581703 0.618075 0.630331 0.649836 0.652711 0.662099 0.676917 0.722230 0.742488 0.771389 0.791324 0.814149 0.829507 0.864487 0.881655 0.888319 0.905988 0.913758 0.928538 0.951275 0.960792 0.967701 0.986840 0.996398 1.027347 1.057218 1.063510 1.077172 1.085302 1.091773 1.097878 1.107720 1.126150 1.131451 1.178204 1.184252 1.233157 1.270835 1.308380 1.346171 1.382208 1.491675 1.608851 1.689257 1.808884 22.306923 22.447508 22.536117 22.547962 22.556697 22.600483 22.624101 22.653987 22.666409 22.710893 22.789370 41.451114 41.508649 41.569757 29.115896 29.119188 29.118531 15.959092 15.958690 15.956711 15.957663 15.956108 15.955819 15.954789 15.957641 15.953498 15.955076 15.957809 2.494377 2.484008 2.621894 1.521084 1.650587 1.501381 1.694850 1.553024 1.717028 1.455941 1.563240 1.512387 1.467855 1.488623 1.394958 1.405333 1.281019 1.316761 1.427456 1.387168 1.229951 1.422134 1.263045 1.274862 1.378886 1.243775 1.188769 1.381845 1.242036 1.944088 1.727696 1.181298 2.128666 1.922543 1.507621 2.243577 2.112499 1.289822 1.684632 1.396995 1.590405 1.621846 1.971783 1.791946 1.505427 1.227533 1.525200 1.218789 1.174213 1.034179 1.361854 1.691360 1.795070 1.254130 1.245163 1.346421 1.354243 1.343341 1.251744 1.195114 1.427372 1.459119 1.445471 1.329040 1.645369 1.639617 1.166233 1.274438 1.584381 1.300327 1.291709 1.357873 1.311423 1.256297 1.635181 1.424298 1.563312 1.729269 1.553409 1.946033 1.783404 1.830278 2.270584 2.241483 1.592446 1.751799 1.672077 1.982637 1.972035 1.970288 1.938988 2.422067 1.965441 2.187687 2.130963 1.694411 1.650469 2.005083 2.262539 2.224648 2.448542 3.066952 2.325606 2.484896 2.189682 2.099348 2.719622 2.518571 2.324745 2.804504 3.085010 2.749039 2.840917 2.798969 2.872396 2.767037 2.879357 2.784232 3.015348 2.972558 3.022938 2.845458 2.989858 2.865251 2.809823 2.819690 2.874522 2.477919 2.633530 2.631032 2.695965 2.707837 2.599009 2.760872 2.647355 2.711540 2.739548 3.163982 2.712033 2.813947 2.997165 4.670152 4.851616 5.393976 57.408896 57.411735 57.412205 57.398290 57.404208 57.402106 57.380200 57.393210 57.382192 57.397965 57.383224 105.852164 105.850192 105.841595 6.503664669305D+02 PT1529.900S 2017-08-29T02:12:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.246079 -0.425471 -0.414066 -0.139959 -0.299747 0.569686 0.380992 -0.542864 -0.577778 -0.360490 -0.453206 -0.398060 -0.229582 -0.684519 0.211609 0.220080 0.194048 0.212416 0.210761 0.263780 0.186847 0.243135 0.239414 0.246961 0.225537 0.223714 0.217587 0.229104 0.355912 0.340241 0.00000 -9.95878 -9.95778 -9.90922 -9.90355 -9.90064 -9.89534 -9.89384 -9.89297 -9.88134 -0.96630 -0.95373 -0.91975 -0.77281 -0.71905 -0.70428 -0.66887 -0.64802 -0.62595 -0.57051 -0.54961 -0.53861 -0.51458 -0.48256 -0.47068 -0.45287 -0.43578 -0.42584 -0.40991 -0.40264 -0.39291 -0.38525 -0.37353 -0.36465 -0.35509 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-29.1249 -947.3262 -890.8354 -161.0347 55.0573 -7.7859 -32.8752 0 -653.5765725 4.585E-9 3.223E-5 3.0123294,0.4143675,-3.4266969,1.409581,-7.4787072,4.6890838 C01 [X(C11H16O3)] -0.2107868 -0.559263 0.9027773 @ -0.000018244 0.000089429 0.000007306 -0.000000528 -0.000036794 0.000055243 -0.000102794 0.000026235 0.000028808 0.000042403 0.000050374 -0.000097179 -0.000076070 -0.000053489 0.000001693 -0.000018803 0.000039379 0.000003069 0.000104036 -0.000095791 -0.000008762 -0.000009215 -0.000029412 0.000008023 0.000032323 0.000007796 0.000015725 0.000073277 -0.000084787 -0.000002438 -0.000014322 -0.000007080 -0.000010152 -0.000042887 0.000033833 0.000004272 0.000026307 -0.000008771 0.000006863 0.000008642 0.000009490 -0.000019631 -0.000018930 -0.000004819 0.000013463 0.000013239 0.000002389 0.000014144 0.000019602 0.000003765 0.000004400 0.000000674 0.000004940 -0.000016781 -0.000003159 0.000009673 0.000000930 -0.000013571 -0.000005446 -0.000008287 -0.000024719 0.000008943 -0.000007287 -0.000003378 0.000020008 0.000011301 -0.000000760 0.000001745 0.000001435 0.000009532 -0.000000302 0.000010876 0.000004719 0.000005204 0.000005943 -0.000002389 -0.000002102 0.000002911 -0.000004990 -0.000002815 -0.000005562 0.000002614 -0.000003265 -0.000000708 -0.000002196 0.000011756 -0.000010444 0.000019585 0.000009914 -0.000009174 180.11589999999995 AuxInfo=1/0/N:14,8,13,11,12,9,10,5,6,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,11.3/rA:30OOOCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6s7;s3s4;s6;s7;s11s12;s8;s4;s5;s5;s8;s8;s9;s10;s10;s11;s12;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000115788 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,8,13,11,12,9,10,5,6,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,11.3/rA:30OOOCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6s7;s3s4;s6;s7;s11s12;s8;s4;s5;s5;s8;s8;s9;s10;s10;s11;s12;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32589.inp" -scrdir="/scratch/" chk=000115788-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 000115788 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000265 0.000069 0.094029 0.031509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.209457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.1050091941 172 400 172 53 53 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 30 30 30 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 0 180.11589999999995 AuxInfo=1/0/N:14,8,13,11,12,9,10,5,6,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,11.3/rA:30OOOCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6s7;s3s4;s6;s7;s11s12;s8;s4;s5;s5;s8;s8;s9;s10;s10;s11;s12;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.108455 0.000000 4.850744 2.797403 0.000000 2.411933 1.466090 2.465865 0.000000 1.468323 2.422030 3.830039 1.527085 0.000000 3.696549 6.605646 8.539840 6.106755 4.915485 0.000000 1.406649 4.348684 6.164290 3.732787 2.459194 2.458442 0.000000 4.927678 7.744600 9.724399 7.316920 6.264471 1.522932 3.854700 0.000000 2.381848 5.300748 7.206556 4.783647 3.727853 1.411961 1.416137 2.549073 0.000000 3.740534 2.452165 1.477801 1.543002 2.549409 7.362629 4.940634 8.640157 6.099206 0.000000 4.224019 7.058470 8.930316 6.524735 5.136307 1.422270 2.821067 2.559397 2.439342 7.627175 0.000000 2.497753 5.016056 6.700102 4.391961 2.890761 2.856598 1.416539 4.378916 2.459049 5.334832 2.458708 0.000000 3.758037 6.373165 8.112357 5.797309 4.304141 2.456308 2.435306 3.853858 2.813452 6.736883 1.409766 1.414810 0.000000 5.629902 8.091704 10.363284 7.936606 6.944307 2.552869 4.634067 1.552718 3.405363 9.358781 3.377019 5.141428 4.605955 0.000000 2.420906 2.125320 2.775822 1.113560 2.151989 5.990950 3.810069 7.055066 4.606638 2.177809 6.612886 4.735497 6.082587 7.743939 0.000000 2.129757 2.451949 4.244664 2.157079 1.107345 5.127920 2.762308 6.522377 4.080189 3.033060 5.167414 2.850816 4.205467 7.021058 3.021386 0.000000 2.115416 3.351835 4.069844 2.188255 1.111924 5.116826 2.754746 6.524147 4.068396 2.625724 5.158616 2.849690 4.201372 7.387618 2.706382 1.812276 0.000000 4.926084 7.704056 9.546703 7.225743 6.345457 2.166347 4.086696 1.106715 2.688961 8.557417 3.422660 4.878497 4.595021 2.179871 6.801012 6.758911 6.625046 0.000000 5.755660 8.681997 10.553725 8.159258 7.026509 2.164606 4.585856 1.106998 3.397480 9.404967 2.712765 4.878458 4.097527 2.180502 7.911668 7.289634 7.149765 1.777838 0.000000 2.550979 5.212453 7.095189 4.761656 4.016456 2.187458 2.162815 2.774341 1.095716 6.155733 3.443302 3.438208 3.908804 3.512094 4.367124 4.502527 4.489484 2.504010 3.742213 0.000000 3.936070 3.424580 2.147560 2.202909 2.858966 7.370051 5.028002 8.645329 6.159691 1.109164 7.600530 5.368983 6.716548 9.526727 2.504802 3.552973 2.528282 8.522665 9.321233 6.248294 0.000000 4.193137 2.733068 2.049892 2.191558 2.795875 7.694300 5.237309 9.057346 6.518008 1.102962 7.781969 5.373845 6.746901 9.715398 3.101340 2.900749 2.802848 9.098821 9.796427 6.719736 1.806933 0.000000 5.320148 8.132562 10.012732 7.615176 6.210363 2.183434 3.917473 2.764469 3.433763 8.692976 1.096421 3.449339 2.176728 3.439373 7.705654 6.196867 6.186615 3.755055 2.521989 4.354602 8.640305 8.814836 0.000000 2.793877 4.749489 6.219754 4.106312 2.591848 3.950289 2.196599 5.472498 3.458722 4.804421 3.444114 1.093801 2.176029 6.194117 4.664630 2.357797 2.367981 5.955759 5.950654 4.348982 4.852392 4.660851 4.344023 0.000000 4.658363 7.056156 8.689064 6.486405 4.961319 3.448559 3.427166 4.732070 3.909567 7.270249 2.174555 2.170520 1.096118 5.408913 6.886742 4.730916 4.728647 5.550285 4.807888 5.004889 7.223631 7.140622 2.505103 2.490951 0.000000 5.981635 8.384371 10.735608 8.280029 7.169372 2.819526 4.861779 2.203748 3.839793 9.664524 3.177961 5.085937 4.351548 1.105100 8.227348 7.095492 7.583950 3.105010 2.543754 4.195778 9.863918 9.903266 3.028934 6.082544 4.986635 0.000000 6.597988 9.029888 11.278754 8.883307 7.956377 3.511908 5.657414 2.204599 4.358540 10.321160 4.339097 6.210255 5.635206 1.105717 8.610966 8.078781 8.399945 2.517944 2.519922 4.310013 10.470494 10.727942 4.249036 7.274501 6.404727 1.790880 0.000000 5.181157 7.359519 9.739913 7.354443 6.496570 2.817265 4.387993 2.201955 3.223391 8.834776 3.800484 5.081605 4.820497 1.104888 7.158045 6.542784 7.085263 2.542383 3.104275 3.133936 9.106129 9.207035 4.113338 6.083146 5.704401 1.783976 1.791349 0.000000 4.002434 0.995768 2.237583 1.992593 3.256611 7.552799 5.296563 8.656988 6.220649 2.450974 8.036273 5.970484 7.343061 9.002400 2.485672 3.340163 4.054447 8.554639 9.604374 6.054523 3.492071 2.764937 9.114894 5.652823 8.009157 9.330190 9.911307 8.238014 0.000000 4.997813 3.269914 0.991144 2.776498 4.196068 8.628247 6.351621 9.722084 7.264440 2.033579 9.137512 7.032567 8.429118 10.418799 2.680134 4.800250 4.409156 9.434668 10.549434 7.033996 2.350381 2.875419 10.224674 6.666593 9.080251 10.884455 11.278234 9.800172 2.723576 0.000000 C11H16O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,8,13,11,12,9,10,5,6,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,11.3/rA:30OOOCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6s7;s3s4;s6;s7;s11s12;s8;s4;s5;s5;s8;s8;s9;s10;s10;s11;s12;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7310207 0.2332346 0.2163568 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= 6786 NPrTT= 34272 LenC2= 5971 LenP2D= 19672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.15D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.306856617276 -653.365885645896 -0.059029028620 -653.553366052344 -0.187480406448 -653.569940176193 -0.016574123849 -653.575207110528 -0.005266934335 -653.576534505654 -0.001327395126 -653.576564578964 -0.000030073310 -653.576568423770 -0.000003844806 -653.576586079410 -0.000017655640 -653.576586056715 0.000000022695 -653.576586250298 -0.000000193583 -653.576586290871 -0.000000040573 -653.576586295643 -0.000000004773 -653.576586295750 -0.000000000106 -653.576586295760 -0.000000000010 -653.576586295767 -0.000000000007 -653.576586296 16 6.503663113184e+02 -3.230192896248e+03 1.074144989440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282505. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 2.59D+02 9.11D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 8.13D+01 1.64D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 2.48D-01 4.64D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 8.51D-05 9.59D-04. 50 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 1.05D-08 9.37D-06. 3 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 6.82D-13 8.22D-08. 1 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 3.15D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.936 -1.064 125.385 -1.337 9.127 86.176 282.158 9.064 234.721 -6.724 29.232 140.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1247.200S 2017-08-29T02:18:19.000+02:00 -18.78773 -18.78542 -18.75368 -9.96241 -9.96075 -9.95879 -9.95779 -9.90924 -9.90356 -9.90066 -9.89535 -9.89386 -9.89298 -9.88134 -0.96631 -0.95373 -0.91974 -0.77281 -0.71905 -0.70429 -0.66888 -0.64802 -0.62595 -0.57051 -0.54961 -0.53862 -0.51458 -0.48256 -0.47068 -0.45287 -0.43578 -0.42584 -0.40991 -0.40264 -0.39292 -0.38525 -0.37354 -0.36466 -0.35509 -0.34687 -0.32966 -0.31884 -0.31666 -0.30163 -0.29425 -0.29056 -0.28179 -0.27541 -0.26801 -0.25138 -0.21621 -0.21421 -0.18800 -0.03188 -0.02066 0.01302 0.04655 0.07151 0.07982 0.09274 0.10095 0.10748 0.11173 0.11323 0.12384 0.12734 0.14092 0.14478 0.15234 0.15691 0.16293 0.16970 0.17420 0.17748 0.18432 0.18827 0.19808 0.20698 0.21448 0.22459 0.23111 0.24389 0.26124 0.27027 0.27202 0.28287 0.28930 0.29844 0.31152 0.32265 0.32535 0.32968 0.33828 0.35148 0.36183 0.37390 0.37469 0.37806 0.38655 0.39789 0.41216 0.41477 0.42339 0.42515 0.43186 0.45569 0.45762 0.46770 0.49376 0.49982 0.52403 0.54194 0.55058 0.58168 0.61808 0.63032 0.64987 0.65272 0.66216 0.67691 0.72224 0.74249 0.77136 0.79133 0.81416 0.82950 0.86448 0.88164 0.88832 0.90598 0.91375 0.92853 0.95127 0.96078 0.96765 0.98683 0.99639 1.02735 1.05722 1.06350 1.07717 1.08530 1.09177 1.09787 1.10769 1.12615 1.13145 1.17816 1.18422 1.23311 1.27082 1.30837 1.34615 1.38221 1.49165 1.60885 1.68926 1.80889 22.30691 22.44751 22.53611 22.54796 22.55669 22.60047 22.62410 22.65398 22.66640 22.71088 22.78936 41.45113 41.50866 41.56975 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.273016 -0.450382 -0.446118 -0.081919 -0.282585 0.524467 0.376471 -0.529036 -0.566796 -0.388856 -0.427534 -0.377098 -0.217778 -0.673784 0.209114 0.239685 0.190178 0.208857 0.206787 0.254447 0.202044 0.237719 0.231738 0.245931 0.219455 0.222166 0.214751 0.226202 0.357011 0.347879 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 O O O C C C C C C C C C C C -0.273016 -0.093372 -0.098239 0.127195 0.147277 0.524467 0.376471 -0.113392 -0.312349 0.050908 -0.195796 -0.131167 0.001677 -0.010666 0.00000 -2.30216350e-01 4.16554618e-01 -9.72514055e-01 1.82936393e+02 -1.06445972e+00 1.25385450e+02 -1.33738360e+00 9.12681004e+00 8.61758371e+01 -6.9768 -1.3740 -0.0004 0.0003 0.0006 12.7439 23.3864 29.8825 46.1877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9244 29.6383 46.1059 70.6298 90.3657 133.5886 143.6303 197.0065 225.2748 227.5404 233.6379 300.9565 313.3770 319.8850 354.2197 430.1607 457.3938 495.8735 508.9935 513.3529 536.1823 613.1999 618.0527 700.5340 722.9251 782.4585 789.2445 848.0555 864.0871 875.3054 896.9749 925.3057 941.0271 966.5215 974.5727 983.9507 1008.6588 1038.5695 1056.9449 1063.9150 1066.5251 1092.2116 1105.1137 1154.1418 1157.8856 1184.1861 1218.1108 1240.0366 1250.7655 1255.1003 1299.3330 1304.0762 1312.7762 1329.8703 1343.9915 1370.3244 1387.6526 1387.7355 1412.7630 1443.3031 1450.0333 1461.8444 1470.5563 1472.4326 1480.0371 1491.1836 1588.4781 1621.1117 2943.4242 2944.9464 2979.3545 2985.9471 2987.8015 3030.0701 3038.8964 3077.3616 3085.0312 3088.2172 3121.4290 3141.5449 3145.0926 3166.1050 3492.2310 3561.0918 4.1095 3.0849 4.6501 3.7367 3.8144 3.0923 3.4873 1.8728 2.7173 2.3271 4.6891 3.1066 2.8903 1.1678 2.6804 2.7521 3.1066 2.0536 2.2958 4.0086 1.7800 4.6191 4.0541 2.0104 4.8605 1.4308 1.2488 2.9850 3.8817 1.4041 1.4906 1.6135 4.7321 1.3254 2.9122 4.7849 3.0361 1.8721 1.8004 1.8276 2.0295 2.7570 1.5199 1.4474 1.6801 1.1381 1.1065 1.3752 1.4388 1.6291 1.2405 1.2740 1.5573 1.3032 1.2578 1.2571 1.8402 2.0288 1.8018 1.8724 1.1453 1.3207 1.0791 1.3600 1.5016 1.1051 6.1347 6.6573 1.0692 1.0743 1.0349 1.0647 1.0598 1.1010 1.1017 1.1000 1.1012 1.1001 1.0863 1.0927 1.0925 1.0962 1.0647 1.0663 0.0013 0.0016 0.0058 0.0110 0.0184 0.0325 0.0424 0.0428 0.0812 0.0710 0.1508 0.1658 0.1672 0.0704 0.1982 0.3000 0.3829 0.2975 0.3504 0.6224 0.3015 1.0233 0.9124 0.5813 1.4967 0.5161 0.4583 1.2648 1.7076 0.6338 0.7066 0.8139 2.4689 0.7295 1.6297 2.7294 1.8199 1.1897 1.1850 1.2188 1.3601 1.9378 1.0937 1.1360 1.3271 0.9403 0.9673 1.2459 1.3262 1.5120 1.2340 1.2765 1.5813 1.3579 1.3386 1.3908 2.0878 2.3020 2.1188 2.2981 1.4188 1.6629 1.3749 1.7373 1.9380 1.4478 9.1203 10.3080 5.4579 5.4893 5.4126 5.5932 5.5739 5.9561 5.9947 6.1376 6.1752 6.1818 6.2360 6.3537 6.3670 6.4745 7.6504 7.9672 1.7462 1.8928 2.0170 1.2798 7.6537 3.6629 0.5122 2.3932 0.6376 1.3353 3.7488 11.7935 5.6012 71.4587 18.4013 18.4240 9.8534 13.5494 68.9871 2.0961 134.8587 22.6245 1.1020 28.7073 8.9155 32.5979 13.1127 23.3380 1.3016 1.3521 21.2605 33.0973 161.1251 1.0463 15.1901 0.1527 31.4685 11.4049 19.7630 12.8593 49.3210 22.2445 6.2113 84.6302 38.3680 0.8586 3.1635 8.6762 61.1156 97.4594 35.3538 10.9675 9.6110 11.5896 6.5850 6.8337 13.5143 4.1290 19.0821 64.2192 5.6620 7.4242 7.4865 21.4045 27.1540 12.7574 64.8382 95.8342 28.7205 53.0986 40.6739 51.8744 37.5944 27.2004 9.4009 58.8036 40.9612 25.1149 5.4662 31.5338 6.0034 14.5503 19.8264 10.5107 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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