Gaussian 09 GINC-KIMIK2156 CBGUSER 000161126 EM64L-G09RevD.01 5-Sep-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 166.11249999999995 0 1 AuxInfo=1/0/N:7,10,9,12,5,8,4,6,13,11,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s6;s3;s1s8;s9;s2s11s12;s4;s5;s5;s7;s7;s7;s3;s8;s9;s10;s10;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19989.inp" -scrdir="/scratch/" chk=000161126.chk nprocshared=12 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 000161126 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 11 27 13 28 4 10 20 5 7 14 6 15 16 8 9 17 18 19 11 21 12 22 23 24 25 13 13 26 1.3623 0.9727 1.3622 0.9732 1.4658 1.4533 1.02 1.5397 1.5288 1.0985 1.5099 1.0991 1.099 1.3856 1.3856 1.0946 1.0959 1.0938 1.395 1.0869 1.3949 1.0861 1.0958 1.0939 1.0952 1.3948 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 4 4 10 3 3 3 5 5 7 4 4 4 6 6 15 5 5 8 4 4 4 17 17 18 6 6 11 6 6 12 3 3 3 23 23 24 1 1 8 9 9 13 2 2 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 27 28 10 20 20 5 7 14 7 14 14 6 15 16 15 16 16 8 9 9 17 18 19 18 19 19 11 21 21 12 22 22 23 24 25 24 25 25 8 13 13 13 26 26 11 12 12 109.0276 108.3129 110.6056 108.8216 109.095 109.5249 108.3457 109.5602 112.5218 108.2253 108.6301 113.608 110.1687 109.7975 109.0538 108.721 105.136 119.3397 119.3237 121.3365 112.9228 111.6882 111.4198 108.3321 104.2653 107.8233 119.3348 120.5632 120.1009 119.3303 121.2 119.4696 108.589 112.4505 112.7361 105.6681 106.9153 110.0704 119.4586 120.5405 120.0009 120.0045 119.6379 120.3576 120.5636 119.4434 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 10 10 10 20 20 20 4 4 4 20 20 20 3 3 3 7 7 7 14 14 14 3 3 3 5 5 5 14 14 14 4 4 15 15 16 16 5 5 9 9 5 5 8 8 6 6 21 21 6 6 22 22 1 1 8 8 9 9 26 26 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 13 13 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 13 11 12 5 7 14 5 7 14 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 17 18 19 17 18 19 17 18 19 8 9 8 9 8 9 11 21 11 21 12 22 12 22 1 13 1 13 13 26 13 26 2 12 2 12 2 11 2 11 0.0736 -179.9265 0.0003 -179.9951 177.3566 -59.5672 58.7918 57.5289 -179.3948 -61.0358 -165.735 77.6967 -47.4557 -46.0717 -162.64 72.2076 -178.3172 58.9937 -56.3382 61.1145 -61.5746 -176.9066 -58.9274 178.3835 63.0515 63.4217 -58.9693 -179.6237 -175.3341 62.2749 -58.3795 -55.5266 -177.9175 61.428 -90.0058 89.9918 33.2951 -146.7073 147.4197 -32.5827 179.9833 -0.4053 -0.0143 179.5971 -179.9975 -0.1397 0.0001 179.8579 -179.9857 0.0143 0.401 -179.5989 0.014 179.9604 -179.8463 0.1001 0.0042 179.9997 -179.9959 -0.0004 179.9816 -0.0138 0.0357 -179.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5444 LenP2D= 18588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.75D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00312 0.00372 0.00554 0.00987 0.01613 0.02134 0.02156 0.02157 0.02163 0.02170 0.02185 0.02192 0.02195 0.02216 0.02224 0.02275 0.04018 0.04327 0.05163 0.05463 0.05550 0.05639 0.06077 0.06999 0.07588 0.09477 0.12108 0.13056 0.15652 0.15810 0.15956 0.16000 0.16000 0.16001 0.16003 0.16060 0.16146 0.16381 0.17145 0.17788 0.19014 0.21951 0.22927 0.23609 0.24341 0.24649 0.25023 0.25390 0.25826 0.30037 0.30068 0.32105 0.33787 0.33856 0.33950 0.34113 0.34155 0.34263 0.34363 0.34477 0.34933 0.35190 0.35254 0.35583 0.37526 0.38178 0.42502 0.43232 0.44291 0.45151 0.46535 0.47747 0.50795 0.51152 0.52815 0.52953 0.53465 RFO step: Lambda=-1.42181714D-07. 1 2 3 0.00213186 0.00000231 0.00000000 0.00000173 0.00000029 0.00000029 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 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 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 2.67779 1.86444 2.64541 1.87713 2.80569 2.78844 1.94535 2.94364 2.91395 2.12022 2.87303 2.09076 2.09914 2.68324 2.68168 2.08723 2.08947 2.08628 2.65858 2.07563 2.67025 2.07173 2.08748 2.08698 2.11359 2.68144 2.65961 2.06745 1.95260 1.89541 2.02727 1.92983 1.94284 1.87864 1.93322 1.94296 1.94828 1.87905 1.88163 1.98966 1.87931 1.88279 1.93748 1.90659 1.86305 2.10951 2.10903 2.06458 1.94824 1.91595 1.92608 1.88865 1.87922 1.90461 2.09867 2.08821 2.09631 2.11990 2.08411 2.07915 1.90687 1.92711 1.99172 1.87049 1.88661 1.87681 2.18338 1.98744 2.11236 2.09120 2.12188 2.07009 2.10245 2.10106 2.07966 -0.00310 3.13574 0.00145 3.13784 3.00530 -1.14354 0.94988 0.76975 2.90410 -1.28566 -3.01154 1.21869 -0.89758 -0.78238 -2.83535 1.33157 -3.01735 1.10815 -0.89666 1.14083 -1.01686 -3.02168 -0.92101 -3.07870 1.19968 1.12159 -0.97258 -3.07251 -3.06842 1.12059 -0.97933 -1.00813 -3.10231 1.08096 -1.83424 1.29469 0.29165 -2.86260 2.34149 -0.81277 3.12556 -0.01712 -0.00369 3.13682 -3.12619 0.02408 0.00306 -3.12986 3.14010 0.00145 -0.00040 -3.13904 -0.00014 -3.13694 3.13281 -0.00400 -0.00098 -3.13743 3.13798 0.00152 -3.13862 -0.00217 -0.00168 3.13478 0.00005 0.00000 0.00008 0.00006 0.00003 0.00007 0.00002 0.00006 -0.00001 -0.00003 -0.00009 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00011 0.00000 -0.00007 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 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 -0.00003 0.00005 0.00015 0.00005 0.00025 0.00021 0.00008 -0.00011 -0.00007 0.00003 -0.00011 -0.00005 -0.00002 -0.00005 0.00013 -0.00005 0.00005 -0.00001 -0.00007 0.00005 -0.00015 0.00001 -0.00008 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00010 -0.00048 -0.00023 -0.00041 -0.00023 -0.00030 0.00004 0.00009 -0.00007 0.00022 0.00003 -0.00001 -0.00023 -0.00002 0.00016 0.00001 0.00010 0.00005 0.00004 -0.00009 0.00014 0.00005 -0.00024 -0.00002 0.00025 -0.00018 0.00013 0.00005 -0.00018 0.00005 -0.00012 0.00007 -0.00027 -0.00008 -0.00002 0.00029 0.00014 -0.00003 0.00018 -0.00005 -0.00013 -0.00006 0.00026 -0.00020 0.00007 -0.00018 0.00010 -0.00022 -0.00025 0.00005 -0.00001 0.00186 0.00160 0.00172 0.00277 0.00251 0.00263 0.00109 0.00095 0.00106 0.00009 -0.00006 0.00006 0.00023 0.00020 0.00022 0.00042 0.00040 0.00041 0.00029 0.00027 0.00028 0.00159 0.00149 0.00183 0.00119 0.00109 0.00143 0.00143 0.00134 0.00168 -0.00120 -0.00116 -0.00139 -0.00136 -0.00117 -0.00114 0.00013 0.00022 0.00010 0.00019 -0.00005 0.00007 -0.00001 0.00010 -0.00017 -0.00013 -0.00026 -0.00022 -0.00005 -0.00001 -0.00016 -0.00012 0.00004 0.00010 0.00001 0.00007 0.00008 0.00002 0.00004 -0.00002 0.00007 -0.00003 0.00012 0.00009 0.00003 0.00015 0.00003 0.00026 -0.00002 -0.00009 -0.00014 -0.00005 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00009 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 -0.00005 -0.00006 0.00001 -0.00002 -0.00015 0.00026 -0.00017 0.00000 -0.00008 0.00028 -0.00009 -0.00007 -0.00002 -0.00004 -0.00006 -0.00008 -0.00008 0.00005 -0.00002 0.00014 -0.00001 -0.00001 -0.00004 0.00006 0.00006 -0.00018 0.00000 0.00008 0.00002 0.00002 -0.00010 -0.00003 0.00012 -0.00001 -0.00006 0.00007 0.00013 -0.00015 -0.00012 0.00007 0.00006 0.00002 0.00003 -0.00013 0.00009 -0.00002 0.00004 -0.00002 -0.00012 0.00015 -0.00002 -0.00037 -0.00025 -0.00008 -0.00004 0.00049 0.00058 0.00040 0.00074 0.00084 0.00066 0.00009 0.00001 0.00019 -0.00013 -0.00020 -0.00003 0.00049 0.00062 0.00065 0.00043 0.00057 0.00059 0.00054 0.00068 0.00070 0.00085 0.00083 0.00092 0.00113 0.00110 0.00119 0.00103 0.00101 0.00110 -0.00188 -0.00202 -0.00205 -0.00219 -0.00199 -0.00213 -0.00016 -0.00013 -0.00002 0.00001 0.00012 0.00013 -0.00002 -0.00001 0.00014 0.00002 0.00011 -0.00001 0.00005 -0.00002 0.00004 -0.00004 -0.00007 -0.00010 0.00004 0.00001 -0.00008 -0.00005 -0.00001 0.00003 0.00004 0.00002 0.00027 0.00014 0.00027 0.00036 0.00012 0.00015 -0.00009 -0.00007 -0.00025 -0.00010 -0.00001 -0.00004 0.00009 -0.00004 0.00005 -0.00001 -0.00016 0.00003 -0.00020 0.00004 -0.00009 -0.00003 -0.00005 -0.00006 0.00005 -0.00001 -0.00005 -0.00022 -0.00040 -0.00041 -0.00031 -0.00002 -0.00005 0.00002 -0.00010 0.00018 -0.00003 -0.00010 -0.00031 0.00004 0.00014 0.00015 0.00009 0.00004 0.00000 -0.00004 0.00020 -0.00012 -0.00024 0.00006 0.00027 -0.00016 0.00004 0.00002 -0.00006 0.00004 -0.00018 0.00014 -0.00014 -0.00023 -0.00014 0.00036 0.00020 -0.00002 0.00022 -0.00017 -0.00004 -0.00008 0.00030 -0.00023 -0.00005 -0.00003 0.00008 -0.00058 -0.00051 -0.00003 -0.00006 0.00235 0.00218 0.00212 0.00351 0.00334 0.00329 0.00118 0.00096 0.00125 -0.00004 -0.00026 0.00003 0.00072 0.00083 0.00087 0.00085 0.00097 0.00100 0.00083 0.00095 0.00099 0.00244 0.00232 0.00275 0.00232 0.00220 0.00263 0.00246 0.00234 0.00277 -0.00307 -0.00318 -0.00344 -0.00355 -0.00316 -0.00327 -0.00002 0.00010 0.00008 0.00020 0.00007 0.00020 -0.00003 0.00009 -0.00002 -0.00011 -0.00014 -0.00023 0.00000 -0.00003 -0.00012 -0.00016 -0.00002 0.00000 0.00005 0.00008 0.00000 -0.00002 0.00004 0.00001 2.67783 1.86445 2.64569 1.87727 2.80596 2.78880 1.94547 2.94378 2.91387 2.12015 2.87277 2.09066 2.09913 2.68320 2.68177 2.08719 2.08952 2.08627 2.65841 2.07566 2.67005 2.07177 2.08740 2.08695 2.11354 2.68138 2.65966 2.06743 1.95255 1.89519 2.02687 1.92942 1.94252 1.87862 1.93317 1.94298 1.94818 1.87924 1.88160 1.98956 1.87900 1.88283 1.93762 1.90674 1.86314 2.10955 2.10903 2.06454 1.94844 1.91583 1.92585 1.88871 1.87949 1.90445 2.09871 2.08822 2.09626 2.11994 2.08393 2.07929 1.90673 1.92688 1.99158 1.87085 1.88681 1.87679 2.18360 1.98727 2.11232 2.09113 2.12219 2.06986 2.10241 2.10103 2.07973 -0.00368 3.13523 0.00142 3.13779 3.00765 -1.14136 0.95200 0.77326 2.90745 -1.28238 -3.01036 1.21965 -0.89633 -0.78242 -2.83561 1.33160 -3.01663 1.10898 -0.89580 1.14168 -1.01590 -3.02067 -0.92017 -3.07775 1.20066 1.12404 -0.97026 -3.06975 -3.06610 1.12279 -0.97671 -1.00566 -3.09996 1.08373 -1.83732 1.29151 0.28821 -2.86615 2.33832 -0.81604 3.12554 -0.01703 -0.00361 3.13702 -3.12611 0.02427 0.00303 -3.12977 3.14008 0.00135 -0.00054 -3.13927 -0.00014 -3.13697 3.13268 -0.00415 -0.00100 -3.13743 3.13803 0.00160 -3.13862 -0.00219 -0.00164 3.13479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000022 0.007693 0.002132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.239151e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 11 27 13 28 4 10 20 5 7 14 6 15 16 8 9 17 18 19 11 21 12 22 23 24 25 13 13 26 1.417 0.9866 1.3999 0.9933 1.4847 1.4756 1.0294 1.5577 1.542 1.122 1.5203 1.1064 1.1108 1.4199 1.4191 1.1045 1.1057 1.104 1.4069 1.0984 1.413 1.0963 1.1046 1.1044 1.1185 1.419 1.4074 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 11 13 4 4 10 3 3 3 5 5 7 4 4 4 6 6 15 5 5 8 4 4 4 17 17 18 6 6 11 6 6 12 3 3 3 23 23 24 1 1 8 9 9 13 2 2 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 27 28 10 20 20 5 7 14 7 14 14 6 15 16 15 16 16 8 9 9 17 18 19 18 19 19 11 21 21 12 22 22 23 24 25 24 25 25 8 13 13 13 26 26 11 12 12 111.8758 108.5988 116.1538 110.5714 111.3163 107.6383 110.7655 111.3233 111.6281 107.6618 107.8095 113.999 107.6766 107.8762 111.0092 109.2395 106.7451 120.8658 120.8387 118.2917 111.6261 109.776 110.3563 108.2119 107.6716 109.126 120.2447 119.6454 120.1099 121.4613 119.4105 119.1264 109.2557 110.4155 114.1172 107.171 108.0947 107.5332 125.0985 113.872 121.0292 119.8172 121.575 118.6073 120.4617 120.3821 119.1555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 10 10 10 20 20 20 4 4 4 20 20 20 3 3 3 7 7 7 14 14 14 3 3 3 5 5 5 14 14 14 4 4 15 15 16 16 5 5 9 9 5 5 8 8 6 6 21 21 6 6 22 22 1 1 8 8 9 9 26 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 11 11 13 13 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:7,10,9,12,5,8,4,6,13,11,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s6;s3;s1s8;s9;s2s11s12;s4;s5;s5;s7;s7;s7;s3;s8;s9;s10;s10;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779761 0.000000 6.908487 7.831102 0.000000 5.607249 6.416706 1.465816 0.000000 4.881170 5.643267 2.455168 1.539689 0.000000 3.641431 4.133404 3.818776 2.551930 1.509869 0.000000 5.132069 6.398356 2.428244 1.528764 2.551656 3.077864 0.000000 2.381393 3.664098 4.633927 3.364524 2.499954 1.385599 3.280821 0.000000 4.152087 3.655397 4.612399 3.364207 2.499775 1.385629 4.090962 2.415952 0.000000 7.826947 8.731256 1.453302 2.400027 3.756279 4.948984 2.828497 5.688433 5.643676 0.000000 1.362308 2.394477 5.943281 4.592562 3.781807 2.399942 4.409700 1.394975 2.789821 6.920634 0.000000 3.663981 2.381170 5.926474 4.592316 3.781574 2.399835 5.041643 2.789695 1.394886 6.883909 2.415991 0.000000 2.394279 1.362218 6.492165 5.096749 4.281100 2.771230 5.174267 2.416051 2.416182 7.443851 1.394827 1.395019 0.000000 5.912397 6.276695 2.105558 1.098461 2.152945 2.775303 2.148641 3.766397 3.140940 2.638549 4.792072 4.317858 5.019328 0.000000 4.891804 6.093354 2.702894 2.178437 1.099095 2.138040 2.818272 2.632637 3.335490 4.070499 3.998091 4.492020 4.754881 3.069609 0.000000 5.677513 6.083751 2.676349 2.173605 1.098965 2.133674 3.495273 3.334706 2.623251 4.023101 4.489636 3.989571 4.749277 2.503398 1.745424 0.000000 5.956314 7.137604 2.745229 2.199729 3.517633 4.055290 1.094601 4.279226 4.912181 2.543866 5.293168 5.816911 5.981673 2.495915 3.843530 4.349699 0.000000 5.156772 6.829683 2.692332 2.185504 2.842595 3.484581 1.095907 3.420549 4.703921 3.203573 4.625836 5.641395 5.609036 3.075509 2.667681 3.823963 1.775882 0.000000 4.251180 5.482443 3.393554 2.180583 2.807371 2.750446 1.093826 2.679564 3.681748 3.830451 3.582248 4.382750 4.341313 2.510177 3.172605 3.822973 1.727618 1.769544 0.000000 7.404315 8.073570 1.020040 2.038103 2.620568 4.029343 3.319662 5.049007 4.614198 2.030389 6.331913 5.990876 6.730006 2.390141 2.963954 2.400914 3.674739 3.634209 4.179987 0.000000 2.621610 4.546407 4.513196 3.425479 2.704963 2.152378 3.047766 1.086878 3.400200 5.543594 2.155933 3.876557 3.401668 4.083539 2.442560 3.666718 4.063258 2.843988 2.594884 5.064135 0.000000 5.238140 4.526863 4.482740 3.431761 2.715472 2.158395 4.466181 3.403708 1.086072 5.467948 3.875857 2.148452 3.396780 3.002086 3.675808 2.444072 5.184846 5.166621 4.252473 4.273155 4.301792 0.000000 8.825888 9.717319 2.080407 3.331465 4.520065 5.830242 3.878716 6.631208 6.487847 1.095769 7.902274 7.782360 8.410882 3.558094 4.743543 4.597907 3.599185 4.118249 4.906326 2.276517 6.460018 6.203060 0.000000 7.769084 8.946029 2.126732 2.830349 4.217802 5.310073 2.653407 5.807516 6.157362 1.093920 7.020427 7.312515 7.691546 3.228111 4.373849 4.704004 2.128440 2.824295 3.669360 2.944903 5.501970 6.147054 1.744939 0.000000 7.945306 8.554434 2.131163 2.598546 4.042677 5.031550 3.073640 5.862387 5.497466 1.095198 6.971482 6.667589 7.324408 2.364985 4.602137 4.260177 2.624103 3.746999 3.885609 2.497941 5.888484 5.228912 1.760260 1.793992 0.000000 4.548634 2.625634 6.677680 5.391072 4.649111 3.383889 5.942001 3.876363 2.150760 7.575273 3.403176 1.086684 2.158532 4.954466 5.433136 4.685463 6.637675 6.621796 5.299827 6.639585 4.963221 2.466576 8.435397 8.081598 7.247639 0.000000 0.972652 3.737868 6.637286 5.439905 4.772314 3.762410 4.815611 2.383795 4.557442 7.543015 1.914662 4.330561 3.193961 5.904852 4.599196 5.657510 5.648030 4.651105 4.025264 7.211865 2.193589 5.626448 8.519957 7.387035 7.775679 5.299787 0.000000 2.261704 0.973170 8.196670 6.785137 6.026814 4.539833 6.578722 3.781353 4.322546 9.088008 2.393358 3.180284 1.906768 6.758872 6.342875 6.582220 7.319538 6.893252 5.617880 8.528604 4.489363 5.281362 10.097994 9.198074 8.979301 3.569221 3.228699 0.000000 1.9308731 0.3600669 0.3277230 -9.91984 -9.90051 -9.90019 -9.89972 -9.89563 -9.89144 -9.88763 -9.87173 -1.00881 -0.97844 -0.83362 -0.78595 -0.71320 -0.68019 -0.66748 -0.62359 -0.59723 -0.58866 -0.53875 -0.51786 -0.50553 -0.48609 -0.44638 -0.43961 -0.41811 -0.40229 -0.39214 -0.38727 -0.37815 -0.36763 -0.35073 -0.34515 -0.33495 -0.32438 -0.32167 -0.31480 -0.30273 -0.30072 -0.29131 -0.28733 -0.27322 -0.21158 -0.17919 -0.16845 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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 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 -18.80565 -18.78335 -13.97366 -9.96211 -9.95724 -9.91984 -9.90051 -9.90019 -9.89972 -9.89563 -9.89144 -9.88763 -9.87173 -1.00881 -0.97844 -0.83362 -0.78595 -0.71320 -0.68019 -0.66748 -0.62359 -0.59723 -0.58866 -0.53875 -0.51786 -0.50553 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5.323212 2.459826 2.440321 7.658994 1.418957 1.407403 0.000000 6.185246 6.319402 2.162093 1.121974 2.178479 2.758236 2.166769 3.920961 2.962194 2.775478 4.903565 4.191333 5.027632 0.000000 5.076576 6.261979 2.697024 2.167290 1.106383 2.177528 2.763637 2.671953 3.458910 4.122565 4.070085 4.638086 4.887268 3.081344 0.000000 5.798455 6.232429 2.601517 2.173165 1.110817 2.158319 3.502528 3.347194 2.767593 3.972791 4.528729 4.133481 4.857227 2.540538 1.779376 0.000000 6.516336 7.321570 2.805609 2.202977 3.533166 4.115378 1.104516 4.608968 4.799098 2.816533 5.600945 5.769754 6.126189 2.505884 3.797370 4.353003 0.000000 5.734555 7.093531 2.710855 2.180385 2.840686 3.573507 1.105700 3.757363 4.700872 3.392128 4.956041 5.716005 5.828737 3.090173 2.586830 3.796412 1.790501 0.000000 4.738885 5.650963 3.446745 2.186544 2.783459 2.776855 1.104012 2.965753 3.571441 4.090260 3.849413 4.346107 4.468123 2.514217 3.074719 3.818959 1.783008 1.800371 0.000000 7.586292 8.142035 1.029435 2.082828 2.540250 3.970432 3.381727 5.084541 4.563728 2.083611 6.368237 5.972890 6.756812 2.556742 2.840557 2.230166 3.785961 3.596324 4.226355 0.000000 2.780518 4.620925 4.801829 3.727725 2.765536 2.182986 3.520769 1.098378 3.435946 6.051108 2.176252 3.928268 3.453152 4.348025 2.432075 3.644989 4.577468 3.359393 3.038724 5.142270 0.000000 5.309521 4.602133 4.315892 3.252438 2.759267 2.177990 4.271222 3.432548 1.096312 5.252752 3.897597 2.169472 3.427929 2.671452 3.806018 2.632582 4.915255 5.051085 4.038028 4.177588 4.345102 0.000000 9.329984 9.951921 2.114869 3.441117 4.557801 5.914929 4.082918 6.916109 6.475594 1.104648 8.185245 7.827343 8.598876 3.747882 4.737957 4.518364 3.856183 4.233373 5.132784 2.343248 6.859795 6.043349 0.000000 8.429350 9.202414 2.129292 2.867467 4.276670 5.421926 2.834865 6.206773 6.087203 1.104384 7.402714 7.313517 7.904119 3.244937 4.431192 4.660393 2.308500 3.016972 3.874975 2.979786 6.094182 5.875460 1.777704 0.000000 8.630096 8.887129 2.185631 2.795412 4.184846 5.227913 3.436377 6.322615 5.499947 1.118461 7.417733 6.741525 7.612569 2.589558 4.723961 4.263492 3.033156 4.039843 4.290946 2.611358 6.502278 4.993914 1.799631 1.793001 0.000000 4.533292 2.650801 6.637504 5.348697 4.749212 3.467639 5.883096 3.923826 2.193752 7.537440 3.422880 1.094046 2.156898 4.781147 5.608119 4.875472 6.511127 6.652571 5.212379 6.630763 5.022126 2.519643 8.428064 7.987712 7.218710 0.000000 0.986617 3.688526 7.183136 5.965487 5.078612 4.010033 5.521792 2.604227 4.724278 8.344487 2.005793 4.430373 3.234545 6.365416 4.883538 5.880480 6.430289 5.434733 4.705306 7.549529 2.463534 5.810585 9.226568 8.290405 8.684190 5.365609 0.000000 2.155160 0.993336 8.387784 6.974265 6.160322 4.662620 6.848352 3.854199 4.398143 9.444573 2.452289 3.247190 1.957913 6.870372 6.497326 6.712731 7.612907 7.234390 5.874833 8.620054 4.559442 5.366255 10.411778 9.575191 9.428793 3.611922 3.115860 0.000000 1.9713202 0.3343067 0.3099912 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5409 LenP2D= 18355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.36D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.161738643702 -594.238497846403 -0.076759202701 -594.431640294122 -0.193142447719 -594.443908448994 -0.012268154872 -594.455017249164 -0.011108800170 -594.456195464491 -0.001178215327 -594.456225425605 -0.000029961113 -594.456230426554 -0.000005000949 -594.456242007031 -0.000011580477 -594.456241923489 0.000000083542 -594.456242196441 -0.000000272952 -594.456242244717 -0.000000048276 -594.456242248113 -0.000000003396 -594.456242248275 -0.000000000161 -594.456242248308 -0.000000000034 -594.456242248301 0.000000000007 -594.456242248 16 5.924932939768e+02 -2.973577144808e+03 9.933523927265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138486. IVT= 98286 IEndB= 98286 NGot= 2818572288 MDV= 2735520363 LenX= 2735520363 LenY= 2735494322 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.66141287e-01 -4.82564574e-01 -3.11919269e-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 8 8 7 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 -0.035470566 -0.017545316 0.007125375 -0.025220117 0.010137290 0.009840146 -0.000894442 -0.002408794 -0.006311258 -0.004793279 -0.012486261 -0.007291562 -0.003146413 -0.001739041 -0.004726039 0.034888790 0.001477258 -0.012139659 -0.009414692 -0.003841008 0.007608641 -0.007727902 -0.000932037 0.000785009 -0.008471999 0.011220127 0.006177586 0.022419705 0.000378325 -0.005206368 0.030339088 0.008970950 -0.007016877 -0.001594119 0.010087147 0.003283137 0.006773581 0.007125582 -0.000336601 -0.005588879 0.008573047 0.011265341 0.005557087 -0.005633901 -0.001008216 0.003933926 0.006675737 -0.000459417 0.006028257 0.000522486 0.002524082 0.002926586 -0.002792080 -0.005716248 -0.007916968 0.001226638 -0.000083431 0.001961735 0.007293409 -0.008616574 0.003833945 -0.005886568 -0.002977168 0.004239610 0.004334866 -0.000970701 0.007142083 0.001839326 -0.001794662 -0.002023217 -0.004514393 0.002554025 -0.002212668 0.004068302 0.014537151 -0.006342836 0.001857004 0.002212045 0.002349395 -0.013359471 -0.003645247 -0.011575691 -0.014648624 0.000387488 0.035470566 0.009782203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.474373739898 -594.474390577560 -0.000016837662 -594.474390276694 0.000000300866 -594.474390688384 -0.000000411690 -594.474390695305 -0.000000006921 -594.474390698016 -0.000000002711 -594.474390698160 -0.000000000144 -594.474390698169 -0.000000000009 -594.474390698188 -0.000000000019 -594.474390698 9 5.915143451410e+02 -2.940802006344e+03 9.776404148886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138486. IVT= 98286 IEndB= 98286 NGot= 2818572288 MDV= 2735520363 LenX= 2735520363 LenY= 2735494322 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= 12880 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 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 -18.806914 -18.783492 -13.975291 -9.968987 -9.962181 -9.925614 -9.911972 -9.910219 -9.907281 -9.902831 -9.900355 -9.896984 -9.874581 -0.986059 -0.956783 -0.817031 -0.777462 -0.709309 -0.677216 -0.664405 -0.617732 -0.593483 -0.579881 -0.534918 -0.511086 -0.497544 -0.479617 -0.437576 -0.428794 -0.416606 -0.397152 -0.388204 -0.378351 -0.375047 -0.361925 -0.346885 -0.342493 -0.338073 -0.324154 -0.317196 -0.310234 -0.303042 -0.300976 -0.293954 -0.287541 -0.270310 -0.213836 -0.181834 -0.163414 -0.032802 -0.022301 0.011239 0.065212 0.068793 0.095928 0.100483 0.106795 0.112086 0.116873 0.124604 0.132860 0.141964 0.153894 0.157962 0.162592 0.168430 0.176599 0.185182 0.187926 0.189573 0.193572 0.212079 0.221664 0.227196 0.239021 0.242062 0.270994 0.275763 0.280641 0.299876 0.301564 0.315270 0.325227 0.334741 0.343915 0.349716 0.357419 0.374587 0.375867 0.378357 0.390728 0.398032 0.407391 0.410675 0.422901 0.429326 0.434398 0.453091 0.468722 0.501648 0.508884 0.511838 0.522850 0.527434 0.562982 0.571859 0.584124 0.625299 0.636442 0.650069 0.670433 0.712636 0.729091 0.734270 0.761086 0.769341 0.804606 0.826450 0.867353 0.872113 0.882690 0.905963 0.931972 0.945082 0.949194 0.983381 1.008040 1.034727 1.045743 1.052033 1.065584 1.075034 1.099435 1.108537 1.116694 1.131932 1.155476 1.169132 1.214118 1.221673 1.293187 1.327684 1.365697 1.440627 1.506576 1.700238 1.752497 22.296727 22.503848 22.545590 22.581740 22.587358 22.637298 22.661956 22.677688 22.703533 22.782994 31.513160 41.502894 41.531974 29.117434 29.117015 22.049495 15.955748 15.955804 15.960821 15.955924 15.954111 15.958614 15.954703 15.955071 15.956232 15.956396 2.507630 2.671518 1.720988 1.570833 1.561017 1.703789 1.653559 1.427999 1.538479 1.600219 1.665239 1.421997 1.621945 1.583179 1.197239 1.384845 1.296149 1.141378 1.287910 1.350932 1.323811 1.142702 1.816466 1.276835 1.212267 1.454441 1.470549 1.938114 1.578007 1.369272 1.827724 1.289651 1.444241 1.423638 1.803303 1.631943 1.502860 1.681542 1.557027 1.628649 1.194210 1.556643 1.517541 1.303523 1.156948 1.387634 1.192003 1.271546 1.068072 1.613533 1.289968 1.357513 1.645500 1.417850 1.286701 1.243556 1.232224 2.021532 1.399710 1.248837 1.099869 1.427800 1.240020 1.155840 1.273813 1.515926 1.345800 1.600886 1.522960 1.327996 1.457821 2.203106 1.552728 2.013706 1.766081 2.149874 1.973961 1.963992 2.178366 1.785564 1.818473 2.265106 2.161745 1.865482 2.282124 1.861793 2.171935 1.933338 1.998980 2.002256 2.107720 2.223336 1.898631 2.602105 2.777206 2.713202 2.200558 2.405959 2.468371 2.476343 2.154658 2.570111 2.519795 2.382753 2.491529 2.907288 2.986792 3.111033 3.020404 2.765268 2.916816 2.983924 2.981929 2.868061 3.038698 2.830674 2.614453 2.678481 2.641545 2.688197 2.716664 2.816012 2.668870 2.671781 2.636853 2.721716 2.656702 2.798249 2.897416 2.753719 2.961637 3.511970 5.000010 5.097703 57.407215 57.410679 57.403976 57.406862 57.404551 57.392809 57.381374 57.394880 57.395895 57.383734 80.072409 105.845846 105.844991 5.915143451410D+02 PT1331.700S Tue Sep 5 13:07:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|15 H 1S|2S|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 1.13226 0.85954 0.93967 0.90219 1.16079 1.02384 1.28046 0.43029 0.26523 0.49858 1.13230 0.85945 0.94783 0.89969 1.01895 1.15541 1.28217 0.27643 0.35786 0.50419 1.15937 0.83103 0.83233 0.76749 0.90005 1.14039 0.99917 0.09350 0.36757 0.22284 1.17444 0.81415 0.73535 0.54455 0.78854 0.89923 0.87310 -0.00859 0.15277 0.05409 1.17427 0.81411 0.72139 0.70438 0.86222 0.93172 0.88084 0.11128 0.25951 0.15366 1.17438 0.81402 0.75329 0.38954 0.89217 0.88868 0.80200 -0.14893 -0.24492 0.10621 1.17425 0.81431 0.72580 0.68560 0.92561 0.87132 0.91340 0.23222 0.14906 0.21899 1.17431 0.81406 0.74200 0.55322 0.89189 0.91420 0.83364 0.12660 0.24912 0.27452 1.17436 0.81407 0.74751 0.55510 0.90606 0.90903 0.80372 0.13015 0.14858 0.21693 1.17428 0.81443 0.73256 0.68706 0.85757 0.94161 0.87737 0.14530 0.23919 0.16967 1.17438 0.81399 0.76486 0.31678 0.87483 0.80507 0.87049 0.03136 -0.00436 0.17632 1.17434 0.81411 0.74907 0.53391 0.90777 0.90615 0.81494 0.04331 0.14439 0.23592 1.17439 0.81401 0.76937 0.33099 0.77606 0.93649 0.83936 0.00651 0.04493 0.17493 0.51494 0.28550 0.51201 0.26009 0.51251 0.29199 0.51282 0.26770 0.50813 0.27564 0.50972 0.25779 0.50738 0.23933 0.51312 0.25414 0.51603 0.25138 0.51285 0.26920 0.51441 0.25377 0.51058 0.29909 0.51139 0.24013 0.47930 0.14926 0.47340 0.14474 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 O O N 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 -0.492843 -0.434293 -0.313722 -0.027621 -0.613375 0.573556 -0.710546 -0.573559 -0.405524 -0.639036 0.176277 -0.323909 0.132961 0.199561 0.227896 0.195504 0.219476 0.216224 0.232493 0.253294 0.232736 0.232599 0.217941 0.231816 0.190331 0.248475 0.371435 0.381855 0.00000 5.95721398e-01 -5.27076906e-01 -3.32253361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5142 -1.3397 -0.8445 2.1910 -81.7639 -69.6834 -80.5843 12.2331 4.4035 2.4344 -4.4200 7.6605 -3.2405 12.2331 4.4035 2.4344 -7.7434 -8.2352 -8.0741 -22.9977 -5.5645 -1.6594 -7.0932 -2.2996 -10.8028 -11.9344 -3661.1034 -483.3819 -308.2662 162.6310 11.6588 19.1139 17.5122 -43.3079 -26.3550 -699.7911 -692.7079 -132.8092 -41.8188 -4.0049 6.9889 0 -594.4743907 4.211E-9 4.545E-5 -3.2861708,5.6953908,-2.40922,9.0950024,3.2739219,1.8099183 C01 [X(C10H15N1O2)] 0.5957214 -0.5270769 -0.3322534 @ -0.000061739 -0.000016218 0.000012713 -0.000062630 0.000055598 0.000041073 -0.000017105 -0.000059151 -0.000107836 -0.000009672 0.000021018 0.000095075 -0.000144285 0.000016659 -0.000070891 0.000081101 0.000017372 -0.000015446 0.000011962 0.000001889 0.000048231 -0.000101663 0.000004777 0.000026663 -0.000087136 -0.000028417 0.000039142 0.000125019 0.000012109 0.000087473 0.000153671 0.000032149 -0.000041033 0.000084727 0.000028527 -0.000008798 0.000077433 -0.000009800 -0.000025288 0.000010814 -0.000023197 -0.000015640 0.000012805 0.000011463 0.000034371 0.000008770 -0.000009165 0.000012471 -0.000009408 -0.000003961 -0.000019372 0.000003740 0.000000206 -0.000012952 0.000002047 -0.000002689 -0.000034431 0.000002504 0.000032970 0.000015944 0.000001334 0.000008834 -0.000005757 0.000020914 -0.000001928 -0.000006383 -0.000036839 -0.000002228 -0.000000629 -0.000027385 -0.000000926 -0.000006446 -0.000018946 -0.000029558 -0.000012277 -0.000013555 -0.000018047 0.000006867 0.000004394 0.000013581 -0.000016012 -0.000010871 -0.000051867 -0.000020832 166.11249999999995 AuxInfo=1/0/N:7,10,9,12,5,8,4,6,13,11,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s6;s3;s1s8;s9;s2s11s12;s4;s5;s5;s7;s7;s7;s3;s8;s9;s10;s10;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000161126 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:7,10,9,12,5,8,4,6,13,11,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s6;s3;s1s8;s9;s2s11s12;s4;s5;s5;s7;s7;s7;s3;s8;s9;s10;s10;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5750.inp" -scrdir="/scratch/" chk=000161126-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 000161126 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000346 0.000084 0.053386 0.021103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.579372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 777.1728470098 160 372 160 49 49 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 28 28 28 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 0 166.11249999999995 AuxInfo=1/0/N:7,10,9,12,5,8,4,6,13,11,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s6;s3;s1s8;s9;s2s11s12;s4;s5;s5;s7;s7;s7;s3;s8;s9;s10;s10;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.703583 0.000000 7.265582 7.966220 0.000000 5.952666 6.551052 1.484706 0.000000 5.063304 5.773627 2.456084 1.557705 0.000000 3.783902 4.253387 3.837530 2.581532 1.520340 0.000000 5.632981 6.585054 2.491086 1.541998 2.564147 3.139395 0.000000 2.505941 3.736732 4.819799 3.566763 2.557846 1.419909 3.587773 0.000000 4.213940 3.723411 4.555907 3.296428 2.556790 1.419081 4.018530 2.437204 0.000000 8.409735 8.990303 1.475576 2.512570 3.827648 5.068138 3.072889 6.048539 5.614933 0.000000 1.417027 2.446871 6.110963 4.765305 3.848550 2.451073 4.686505 1.406858 2.801336 7.266604 0.000000 3.680647 2.435860 5.917293 4.580347 3.863022 2.470545 5.036300 2.829917 1.413036 6.921128 2.437226 0.000000 2.376731 1.399892 6.589008 5.194173 4.373745 2.853515 5.323212 2.459826 2.440321 7.658993 1.418957 1.407404 0.000000 6.185246 6.319402 2.162093 1.121974 2.178478 2.758236 2.166769 3.920961 2.962194 2.775478 4.903565 4.191333 5.027632 0.000000 5.076576 6.261979 2.697024 2.167290 1.106383 2.177528 2.763637 2.671953 3.458909 4.122565 4.070085 4.638086 4.887268 3.081343 0.000000 5.798456 6.232430 2.601518 2.173166 1.110818 2.158319 3.502528 3.347195 2.767593 3.972791 4.528729 4.133481 4.857227 2.540538 1.779376 0.000000 6.516337 7.321570 2.805610 2.202977 3.533166 4.115379 1.104515 4.608968 4.799098 2.816533 5.600945 5.769754 6.126189 2.505883 3.797370 4.353003 0.000000 5.734556 7.093532 2.710855 2.180384 2.840685 3.573507 1.105700 3.757364 4.700872 3.392127 4.956042 5.716005 5.828738 3.090172 2.586830 3.796412 1.790502 0.000000 4.738885 5.650964 3.446745 2.186544 2.783459 2.776856 1.104012 2.965754 3.571441 4.090260 3.849414 4.346107 4.468123 2.514216 3.074720 3.818959 1.783008 1.800371 0.000000 7.586292 8.142035 1.029435 2.082828 2.540250 3.970432 3.381727 5.084541 4.563727 2.083611 6.368237 5.972889 6.756812 2.556741 2.840557 2.230166 3.785962 3.596324 4.226354 0.000000 2.780519 4.620926 4.801829 3.727725 2.765536 2.182985 3.520769 1.098378 3.435946 6.051108 2.176252 3.928268 3.453153 4.348025 2.432075 3.644989 4.577468 3.359393 3.038725 5.142270 0.000000 5.309522 4.602134 4.315892 3.252438 2.759267 2.177991 4.271222 3.432548 1.096312 5.252751 3.897598 2.169472 3.427930 2.671452 3.806018 2.632582 4.915255 5.051085 4.038028 4.177587 4.345103 0.000000 9.329984 9.951921 2.114868 3.441117 4.557800 5.914929 4.082918 6.916109 6.475594 1.104648 8.185244 7.827342 8.598876 3.747882 4.737957 4.518364 3.856183 4.233372 5.132783 2.343248 6.859795 6.043348 0.000000 8.429350 9.202414 2.129291 2.867467 4.276670 5.421927 2.834865 6.206774 6.087203 1.104383 7.402714 7.313516 7.904120 3.244937 4.431192 4.660393 2.308501 3.016972 3.874975 2.979786 6.094183 5.875460 1.777703 0.000000 8.630096 8.887129 2.185630 2.795412 4.184846 5.227914 3.436377 6.322615 5.499947 1.118461 7.417733 6.741525 7.612570 2.589558 4.723962 4.263493 3.033156 4.039842 4.290945 2.611359 6.502278 4.993914 1.799631 1.793000 0.000000 4.533292 2.650801 6.637503 5.348696 4.749212 3.467638 5.883095 3.923825 2.193751 7.537440 3.422879 1.094045 2.156897 4.781147 5.608118 4.875472 6.511126 6.652570 5.212378 6.630762 5.022126 2.519643 8.428063 7.987711 7.218710 0.000000 0.986617 3.688526 7.183136 5.965487 5.078612 4.010033 5.521792 2.604227 4.724278 8.344487 2.005793 4.430374 3.234545 6.365415 4.883538 5.880480 6.430289 5.434733 4.705306 7.549529 2.463534 5.810586 9.226568 8.290405 8.684190 5.365609 0.000000 2.155160 0.993336 8.387784 6.974264 6.160321 4.662619 6.848351 3.854198 4.398142 9.444572 2.452288 3.247190 1.957912 6.870371 6.497325 6.712731 7.612906 7.234390 5.874832 8.620054 4.559442 5.366255 10.411777 9.575191 9.428792 3.611922 3.115860 0.000000 C10H15NO2 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 0 166.11249999999995 AuxInfo=1/0/N:7,10,9,12,5,8,4,6,13,11,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s6;s3;s1s8;s9;s2s11s12;s4;s5;s5;s7;s7;s7;s3;s8;s9;s10;s10;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9713199 0.3343067 0.3099912 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= 5886 NPrTT= 29721 LenC2= 5409 LenP2D= 18355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.36D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.203387345721 -594.269355424120 -0.065968078399 -594.448911243134 -0.179555819014 -594.463489952863 -0.014578709729 -594.473204340939 -0.009714388076 -594.474397347066 -0.001193006127 -594.474436169656 -0.000038822591 -594.474442197599 -0.000006027943 -594.474405383307 0.000036814292 -594.474405351490 0.000000031817 -594.474405635882 -0.000000284391 -594.474405723753 -0.000000087872 -594.474405729635 -0.000000005881 -594.474405729862 -0.000000000227 -594.474405729904 -0.000000000042 -594.474405729916 -0.000000000012 -594.474405730 16 5.915143111448e+02 -2.940801947734e+03 9.776403838497e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048446. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 2.77D+02 8.45D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 9.06D+01 1.55D+00. 84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 3.07D-01 6.91D-02. 84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 2.17D-04 2.59D-03. 45 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 1.34D-08 1.39D-05. 3 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 6.94D-13 1.03D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 3.67D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.594 5.020 119.734 12.162 -4.806 81.415 279.389 13.009 236.450 38.983 -18.156 134.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1160.500S Tue Sep 5 13:13:09 2017 -18.80691 -18.78349 -13.97529 -9.96899 -9.96218 -9.92561 -9.91197 -9.91021 -9.90728 -9.90283 -9.90036 -9.89699 -9.87459 -0.98606 -0.95678 -0.81703 -0.77746 -0.70931 -0.67722 -0.66441 -0.61773 -0.59349 -0.57988 -0.53492 -0.51109 -0.49754 -0.47961 -0.43757 -0.42879 -0.41661 -0.39716 -0.38820 -0.37835 -0.37505 -0.36193 -0.34688 -0.34249 -0.33808 -0.32415 -0.31720 -0.31023 -0.30304 -0.30098 -0.29395 -0.28754 -0.27031 -0.21384 -0.18183 -0.16342 -0.03280 -0.02230 0.01124 0.06522 0.06879 0.09593 0.10049 0.10680 0.11208 0.11687 0.12460 0.13286 0.14195 0.15390 0.15796 0.16259 0.16843 0.17660 0.18518 0.18792 0.18956 0.19357 0.21206 0.22166 0.22718 0.23901 0.24204 0.27100 0.27580 0.28066 0.29987 0.30158 0.31526 0.32520 0.33473 0.34390 0.34971 0.35742 0.37458 0.37586 0.37834 0.39073 0.39803 0.40737 0.41077 0.42292 0.42931 0.43438 0.45310 0.46872 0.50167 0.50889 0.51184 0.52285 0.52747 0.56298 0.57185 0.58411 0.62530 0.63647 0.65001 0.67045 0.71264 0.72904 0.73426 0.76108 0.76936 0.80460 0.82647 0.86735 0.87212 0.88268 0.90596 0.93198 0.94508 0.94920 0.98338 1.00803 1.03475 1.04573 1.05203 1.06558 1.07504 1.09944 1.10854 1.11666 1.13193 1.15547 1.16913 1.21411 1.22167 1.29321 1.32768 1.36570 1.44065 1.50658 1.70023 1.75250 22.29673 22.50385 22.54559 22.58174 22.58736 22.63729 22.66196 22.67769 22.70353 22.78299 31.51317 41.50289 41.53197 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 O O N 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 -0.492815 -0.434275 -0.313663 -0.027529 -0.613493 0.573446 -0.710625 -0.573251 -0.405412 -0.639108 0.176113 -0.323912 0.132940 0.199515 0.227976 0.195523 0.219472 0.216236 0.232496 0.253272 0.232658 0.232564 0.217953 0.231820 0.190337 0.248462 0.371444 0.381856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.121371 -0.052419 -0.060391 0.171986 -0.189994 0.573446 -0.042421 -0.340593 -0.172848 0.001003 0.176113 -0.075450 0.132940 0.00000 -5.72137518e-01 6.00461487e-01 -2.35070561e-01 1.69594417e+02 5.02033171e+00 1.19734155e+02 1.21620171e+01 -4.80603702e+00 8.14153828e+01 -7.6608 -6.2645 -0.0001 0.0002 0.0008 6.1598 27.7796 47.8218 61.2423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0672 47.7817 61.2309 92.5149 160.4254 194.2244 221.0474 225.5101 243.8775 269.8742 277.8733 291.3705 330.7737 338.7487 431.4273 438.0739 449.4651 457.5257 482.4765 536.9291 571.0542 610.6086 658.5565 712.2094 741.1895 768.5191 806.5862 826.6051 855.2751 884.0861 913.5600 935.2691 943.0128 1037.7628 1058.7548 1071.3911 1088.0809 1105.6499 1130.2160 1160.4300 1169.8985 1184.7110 1184.8720 1216.5364 1230.2124 1277.3045 1287.1230 1325.2001 1340.9157 1344.6667 1375.6762 1408.0900 1430.7042 1434.4750 1456.1859 1462.4395 1469.3766 1474.0018 1483.7791 1496.1703 1520.2896 1615.4429 1625.5089 2833.0561 2869.6908 2958.4788 2982.5699 3022.7951 3037.2694 3074.9788 3080.7737 3088.3827 3110.4593 3129.9393 3169.4478 3434.0813 3529.7547 3622.5191 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5.1264 5.4880 5.4270 5.7806 5.9602 6.1287 6.1473 6.1777 6.2211 6.2885 6.4818 7.4641 7.8169 8.2463 1.9672 1.1049 0.5468 1.9888 0.1666 0.4057 1.8809 1.3002 4.2456 165.7170 7.3094 5.0463 1.3775 2.7342 9.0019 2.3614 38.5680 24.3125 111.5503 4.6192 23.9415 45.1593 55.9792 1.7626 15.0137 15.1123 37.3881 0.9052 29.1737 4.8229 2.2045 0.6237 14.1838 6.7163 3.4529 141.6191 30.7200 2.9518 12.2376 17.9787 41.5016 193.9358 10.0365 37.0788 92.1700 31.3981 52.6401 7.9485 16.2042 31.5553 22.0174 24.1755 43.5712 5.8730 19.3970 7.0139 3.7586 2.5384 10.9202 24.1753 96.5750 21.4227 11.0308 80.2183 143.0006 47.1561 17.7893 51.8960 21.7988 41.5071 37.5671 29.9762 14.8973 12.4998 6.6039 2.7433 81.9772 47.2411 8 8 7 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 -0.11 0.05 0.16 0.01 0.04 -0.01 0.01 -0.05 0.03 0.02 0.02 0.01 -0.01 -0.13 -0.02 0.00 -0.08 -0.04 0.04 0.14 -0.14 -0.05 -0.04 0.05 0.06 -0.09 -0.12 0.02 0.13 0.09 -0.05 0.00 0.07 0.07 -0.05 -0.11 0.01 0.00 -0.02 0.03 0.09 0.12 -0.02 -0.19 -0.13 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