Gaussian 09 GINC-KIMIK2023 CBGUSER 000165849 EM64L-G09RevD.01 10-Sep-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 224.1699999999999 0 1 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12797.inp" -scrdir="/scratch/" chk=000165849.chk nprocshared=4 mem=7GB #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 000165849 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 13 27 14 28 4 5 7 6 8 9 13 10 14 11 15 12 16 12 19 11 20 21 22 17 18 17 23 18 24 25 26 1.3656 0.9725 1.3655 0.9697 1.417 1.4143 1.4143 1.4144 1.4145 1.4013 1.4025 1.4014 1.4026 1.4013 1.4025 1.4014 1.4026 1.3963 1.088 1.3963 1.0863 1.0882 1.0882 1.3939 1.3939 1.3939 1.0879 1.3938 1.0879 1.087 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 12 6 6 11 7 7 10 8 8 9 1 1 5 2 2 6 7 7 17 8 8 18 13 13 15 14 14 16 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 5 7 7 6 8 8 9 13 13 10 14 14 11 15 15 12 16 16 12 19 19 11 20 20 10 21 21 9 22 22 5 17 17 6 18 18 17 23 23 18 24 24 15 25 25 16 26 26 109.317 110.4345 119.9887 119.9798 120.0315 119.9914 119.9829 120.0256 119.2327 119.3039 121.4634 119.226 119.3041 121.4699 119.2327 119.3016 121.4657 119.2268 119.3035 121.4696 120.7835 121.1474 118.0691 120.7836 122.5027 116.7064 120.7865 120.4992 118.714 120.7852 120.5173 118.6974 121.4479 117.9706 120.5815 121.4485 117.9714 120.5801 120.5808 120.5894 118.8299 120.5792 120.5945 118.8263 120.2007 120.8108 118.9885 120.2075 120.3134 119.4791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 27 27 28 28 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 3 3 9 9 4 4 14 14 4 4 10 10 3 3 15 15 3 3 11 11 4 4 16 16 4 4 12 12 5 5 19 19 6 6 20 20 1 1 5 5 2 2 6 6 7 7 23 23 8 8 24 24 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 14 14 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 11 11 11 11 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 17 6 18 6 8 6 8 9 13 9 13 11 15 11 15 10 14 10 14 12 16 12 16 12 19 12 19 1 17 1 17 11 20 11 20 2 18 2 18 10 21 10 21 17 23 17 23 9 22 9 22 18 24 18 24 8 22 8 22 7 21 7 21 15 25 15 25 16 26 16 26 13 25 13 25 14 26 14 26 -179.9924 -0.0689 27.8016 -152.1314 -180.0 0.0047 0.0 -179.9953 -0.0045 179.9999 179.9955 -0.0001 0.0001 -179.9954 -179.9999 0.0046 -0.0001 -179.9952 179.9952 0.0001 -0.0094 180.0 179.9953 0.0047 0.0093 179.997 -179.9952 -0.0075 179.9217 0.0002 -0.0739 -179.9953 0.0002 -178.9839 179.9951 1.011 -179.9362 -0.0049 0.0689 -179.9998 0.0 179.7849 179.9953 -0.2197 -0.0093 -179.9983 179.9954 0.0064 0.0142 179.9996 -179.9954 -0.0099 -0.0048 179.9876 -179.9953 -0.0028 -0.0143 180.0 179.9977 0.0119 -0.0001 -179.7888 179.0408 -0.7479 -179.9289 0.065 -0.0048 179.9891 179.9384 -0.0446 0.0048 -179.9783 0.0094 -179.9846 179.9986 0.0046 0.0001 179.9834 -179.9925 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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= 8256 NPrTT= 43186 LenC2= 7600 LenP2D= 26072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.84D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.01411 0.01905 0.01929 0.01966 0.02000 0.02004 0.02014 0.02031 0.02055 0.02081 0.02085 0.02093 0.02099 0.02108 0.02109 0.02111 0.02112 0.02124 0.02140 0.02142 0.02147 0.02169 0.02171 0.02281 0.15251 0.15703 0.15998 0.16000 0.16000 0.16001 0.16006 0.16023 0.16098 0.16918 0.22373 0.22464 0.22644 0.22850 0.23672 0.24362 0.24585 0.24641 0.24993 0.24998 0.25137 0.25457 0.33544 0.35015 0.35024 0.35051 0.35055 0.35065 0.35167 0.35203 0.35275 0.36899 0.39133 0.40178 0.41030 0.41787 0.43037 0.43338 0.44078 0.44236 0.44673 0.45198 0.45339 0.45463 0.45616 0.45751 0.45933 0.46459 0.50419 0.51649 0.52601 0.52938 0.53495 RFO step: Lambda=-7.30519066D-08. 1 2 0.00068069 0.00000032 0.00000027 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.65802 1.86883 2.65458 1.86813 2.72065 2.72431 2.73035 2.73023 2.72648 2.72839 2.69427 2.73533 2.70010 2.72917 2.68237 2.72943 2.68880 2.61564 2.06556 2.61455 2.07611 2.07145 2.07179 2.67022 2.66979 2.66209 2.07040 2.65298 2.07065 2.07470 2.06694 1.93361 1.94753 2.08804 2.09566 2.09949 2.09197 2.08968 2.10153 2.08918 2.06436 2.12965 2.07348 2.06251 2.14720 2.07335 2.07846 2.13138 2.07865 2.07455 2.12998 2.10142 2.06458 2.11718 2.11577 2.10435 2.06306 2.11614 2.06839 2.09865 2.11940 2.06504 2.09874 2.03446 2.13058 2.11815 2.15065 2.01641 2.11613 2.10932 2.08412 2.08974 2.11310 2.08135 2.08873 2.09660 2.09415 2.09243 2.09855 2.06342 2.12121 -3.14090 0.00055 0.00181 -3.13952 -3.14137 0.00016 0.00015 -3.14150 -0.00018 3.14144 3.14149 -0.00007 0.00045 -3.14140 -3.14122 0.00011 -0.00071 3.14102 3.14095 -0.00051 -0.00004 -3.14155 3.14150 -0.00002 0.00007 -3.14156 -3.14156 0.00000 3.14140 -0.00005 -0.00016 3.14157 0.00067 -3.14027 -3.14106 0.00119 -3.14055 0.00077 0.00118 -3.14069 -0.00050 3.14074 3.14136 -0.00058 -0.00003 3.14152 3.14129 -0.00034 -0.00008 -3.14158 3.14143 -0.00007 0.00033 -3.14129 -3.14119 0.00039 0.00007 3.14157 -3.14149 0.00001 -0.00007 -3.14130 3.14089 -0.00035 -3.14131 0.00019 0.00014 -3.14155 3.14086 -0.00050 -0.00048 3.14134 -0.00010 -3.14159 3.14154 0.00004 -0.00008 3.14127 3.14153 -0.00030 -0.00003 0.00001 0.00005 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00003 0.00006 -0.00002 0.00000 0.00001 -0.00008 -0.00005 0.00000 -0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -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 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00006 0.00001 -0.00001 0.00004 0.00004 0.00001 0.00007 0.00000 0.00002 -0.00002 0.00007 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00003 -0.00003 -0.00002 0.00005 0.00003 0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00005 -0.00003 -0.00007 0.00010 -0.00004 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00002 0.00003 -0.00005 -0.00003 -0.00003 -0.00132 -0.00138 -0.00009 -0.00006 -0.00009 -0.00006 0.00006 0.00008 0.00006 0.00007 -0.00020 -0.00008 -0.00020 -0.00007 0.00035 0.00031 0.00033 0.00028 0.00001 -0.00005 0.00004 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00035 -0.00073 -0.00030 -0.00068 -0.00045 -0.00038 -0.00050 -0.00043 0.00022 0.00040 0.00009 0.00027 0.00002 0.00001 0.00015 0.00014 0.00004 -0.00001 0.00010 0.00005 -0.00016 -0.00010 -0.00021 -0.00016 -0.00004 0.00001 -0.00006 -0.00001 0.00006 -0.00013 0.00043 0.00024 -0.00002 -0.00002 -0.00003 -0.00002 0.00028 0.00016 0.00022 0.00009 0.00003 0.00002 0.00004 0.00003 0.00006 0.00019 0.00001 0.00014 -0.00004 0.00001 0.00011 0.00000 -0.00001 -0.00006 -0.00005 -0.00009 0.00003 0.00003 -0.00003 0.00007 0.00013 -0.00005 -0.00002 0.00003 -0.00018 -0.00012 0.00000 -0.00013 0.00006 0.00000 0.00001 -0.00004 -0.00010 -0.00008 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00006 0.00025 0.00005 0.00000 -0.00005 0.00002 -0.00005 0.00002 -0.00002 0.00002 -0.00001 -0.00007 -0.00005 0.00012 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00014 0.00014 0.00006 0.00010 -0.00016 -0.00002 -0.00008 0.00010 0.00004 -0.00011 0.00007 0.00002 -0.00004 0.00002 0.00021 -0.00021 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00004 -0.00004 -0.00003 -0.00006 0.00010 0.00001 0.00007 -0.00008 -0.00024 -0.00006 -0.00002 -0.00025 -0.00012 -0.00005 -0.00004 0.00003 0.00011 0.00016 0.00003 0.00008 -0.00019 -0.00011 -0.00011 -0.00003 0.00024 0.00017 0.00017 0.00009 -0.00006 -0.00007 0.00001 0.00000 -0.00008 -0.00001 -0.00012 -0.00005 0.00012 -0.00005 0.00017 -0.00001 -0.00022 -0.00041 -0.00014 -0.00033 -0.00040 -0.00015 -0.00048 -0.00023 0.00022 0.00031 0.00013 0.00022 -0.00005 0.00001 0.00003 0.00010 0.00010 0.00003 0.00011 0.00004 -0.00005 -0.00014 -0.00006 -0.00015 -0.00003 0.00004 -0.00010 -0.00003 -0.00001 -0.00010 0.00017 0.00008 -0.00021 -0.00016 -0.00003 0.00003 0.00034 0.00033 0.00011 0.00010 0.00008 0.00003 0.00002 -0.00004 0.00000 0.00001 0.00009 0.00010 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-0.00053 -0.00098 -0.00066 0.00043 0.00071 0.00022 0.00049 -0.00003 0.00002 0.00018 0.00024 0.00014 0.00002 0.00021 0.00009 -0.00020 -0.00024 -0.00027 -0.00031 -0.00007 0.00005 -0.00016 -0.00004 0.00005 -0.00023 0.00060 0.00033 -0.00024 -0.00018 -0.00005 0.00001 0.00062 0.00049 0.00032 0.00019 0.00011 0.00005 0.00005 -0.00001 0.00005 0.00020 0.00009 0.00023 2.65791 1.86884 2.65463 1.86814 2.72062 2.72430 2.73033 2.73015 2.72658 2.72842 2.69425 2.73539 2.70030 2.72910 2.68239 2.72946 2.68860 2.61554 2.06557 2.61445 2.07616 2.07146 2.07180 2.67022 2.66965 2.66199 2.07041 2.65303 2.07066 2.07471 2.06692 1.93371 1.94777 2.08808 2.09565 2.09945 2.09198 2.08966 2.10154 2.08914 2.06439 2.12965 2.07343 2.06248 2.14727 2.07337 2.07846 2.13136 2.07860 2.07455 2.13003 2.10144 2.06446 2.11728 2.11582 2.10445 2.06292 2.11612 2.06835 2.09872 2.11945 2.06496 2.09878 2.03447 2.13059 2.11813 2.15080 2.01631 2.11608 2.10934 2.08404 2.08980 2.11313 2.08139 2.08867 2.09660 2.09405 2.09254 2.09859 2.06352 2.12108 -3.14117 0.00046 0.00048 -3.14116 -3.14158 0.00006 0.00003 -3.14153 0.00000 -3.14151 3.14158 0.00008 0.00006 -3.14159 -3.14152 0.00001 -0.00011 3.14149 3.14145 -0.00014 -0.00008 3.14152 3.14155 -0.00003 -0.00003 -3.14156 3.14148 -0.00006 3.14150 -0.00013 0.00000 3.14156 0.00010 -3.14140 -3.14150 0.00019 -3.14140 0.00024 0.00020 -3.14135 -0.00007 3.14145 3.14159 -0.00008 -0.00006 3.14154 3.14147 -0.00011 0.00006 -3.14156 -3.14154 0.00002 0.00012 -3.14153 -3.14146 0.00007 0.00000 -3.14156 3.14153 -0.00004 -0.00002 -3.14153 3.14149 -0.00002 -3.14155 0.00001 0.00008 -3.14155 3.14148 -0.00002 -0.00015 3.14153 0.00001 -3.14154 -3.14159 0.00004 -0.00003 3.14147 -3.14157 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.005632 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.115556e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 13 27 14 28 4 5 7 6 8 9 13 10 14 11 15 12 16 12 19 11 20 21 22 17 18 17 23 18 24 25 26 1.4066 0.9889 1.4047 0.9886 1.4397 1.4416 1.4448 1.4448 1.4428 1.4438 1.4257 1.4475 1.4288 1.4442 1.4195 1.4444 1.4229 1.3841 1.093 1.3836 1.0986 1.0962 1.0963 1.413 1.4128 1.4087 1.0956 1.4039 1.0957 1.0979 1.0938 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 12 6 6 11 7 7 10 8 8 9 1 1 5 2 2 6 7 7 17 8 8 18 13 13 15 14 14 16 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 5 7 7 6 8 8 9 13 13 10 14 14 11 15 15 12 16 16 12 19 19 11 20 20 10 21 21 9 22 22 5 17 17 6 18 18 17 23 23 18 24 24 15 25 25 16 26 26 110.7876 111.5853 119.6356 120.0723 120.2921 119.8612 119.7298 120.409 119.701 118.2792 122.0198 118.8014 118.173 123.0256 118.7944 119.0868 122.1188 119.0979 118.8632 122.0389 120.4027 118.2916 121.3057 121.2245 120.5706 118.2048 121.2461 118.5101 120.2437 121.4329 118.3179 120.2492 116.566 122.0732 121.3608 123.223 115.5319 121.2451 120.855 119.4114 119.7336 121.0716 119.2528 119.6756 120.1262 119.9862 119.8877 120.2382 118.2254 121.5364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 27 27 28 28 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 3 3 9 9 4 4 14 14 4 4 10 10 3 3 15 15 3 3 11 11 4 4 16 16 4 4 12 12 5 5 19 19 6 6 20 20 1 1 5 5 2 2 6 6 7 7 23 23 8 8 24 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 14 14 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 11 11 11 11 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 17 6 18 6 8 6 8 9 13 9 13 11 15 11 15 10 14 10 14 12 16 12 16 12 19 12 19 1 17 1 17 11 20 11 20 2 18 2 18 10 21 10 21 17 23 17 23 9 22 9 22 18 24 18 24 8 22 8 22 7 21 7 21 15 25 15 25 16 26 16 26 13 25 13 25 14 26 14 -179.9605 0.0314 0.1037 -179.8814 -179.9871 0.0094 0.0086 -179.9949 -0.0103 -180.0086 179.994 -0.0042 0.0259 -179.9892 -179.9785 0.0065 -0.0404 179.9672 179.9631 -0.0293 -0.0021 180.0023 179.9944 -0.0011 0.0038 -179.9981 180.0019 0.0001 179.989 -0.0029 -0.0092 179.9989 0.0386 -179.924 -179.9694 0.0681 -179.9404 0.0438 0.0675 -179.9482 -0.0286 179.9513 179.9869 -0.0332 -0.0016 179.9959 179.9828 -0.0197 -0.0046 -179.9995 -180.0092 -0.0041 0.0187 -179.9824 -179.9767 0.0222 0.0037 -180.0014 180.0057 0.0005 -0.0039 -179.9834 179.9596 -0.02 -179.9837 0.0108 0.0078 -179.9977 179.958 -0.0289 -0.0274 179.9857 -0.0055 -180.0 -180.0029 0.0026 -0.0048 179.9816 -180.0037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.521215 0.000000 3.692182 4.865966 0.000000 4.865808 3.692293 1.416982 0.000000 2.414577 6.122390 1.414318 2.451839 0.000000 6.122356 2.414640 2.451937 1.414393 3.743858 0.000000 4.173531 5.088791 1.414350 2.451756 2.450087 2.830738 0.000000 5.088683 4.173540 2.451897 1.414468 2.830769 2.450182 3.743818 0.000000 2.846519 6.401354 2.428955 2.806924 1.401334 4.221316 3.723710 2.432419 0.000000 6.401283 2.846774 2.806924 2.428955 4.221242 1.401356 2.432341 3.723797 5.054647 0.000000 5.574864 4.242803 2.428982 2.806764 3.723705 2.432324 1.401336 4.221231 4.857893 1.396269 0.000000 4.242581 5.574949 2.806862 2.429077 2.432331 3.723841 4.221211 1.401411 1.396300 4.857988 5.054595 0.000000 1.365604 7.296642 2.430809 3.727504 1.402460 4.882740 2.808589 4.233163 2.445861 5.058823 4.209827 3.721689 0.000000 7.296662 1.365539 3.727703 2.430984 4.882818 1.402587 4.233258 2.808663 5.058953 2.446070 3.721848 4.209976 6.131944 0.000000 3.646243 6.466180 2.430853 3.727488 2.808582 4.233185 1.402513 4.882746 4.209819 3.721753 2.445937 5.058810 2.416724 5.635639 0.000000 6.466167 3.646156 3.727708 2.431062 4.233311 2.808701 4.882812 1.402609 3.721951 4.209959 5.058897 2.446133 5.635639 2.416724 6.131985 0.000000 2.365030 7.442433 2.804048 4.221030 2.428781 5.077970 2.428811 5.077963 3.717591 4.861080 3.717637 4.861041 1.393893 6.444753 1.393885 6.444774 0.000000 7.442334 2.364968 4.221156 2.804174 5.077977 2.428856 5.077963 2.428811 4.861157 3.717728 4.861108 3.717729 6.444654 1.393873 6.444687 1.393811 7.025203 0.000000 2.548656 7.463811 3.425838 3.894403 2.173605 5.308761 4.618543 3.402329 1.087959 6.122899 5.840361 2.136096 2.709097 6.112307 4.870270 4.580417 4.097072 5.812868 0.000000 7.456627 2.574924 3.891802 3.432710 5.305998 2.186296 3.390615 4.630081 6.125385 1.086319 2.119671 5.848738 6.104362 2.731762 4.564324 4.888043 5.799576 4.119162 7.198860 0.000000 6.199796 4.872834 3.421934 3.894770 4.612456 3.407118 2.167006 5.309224 5.835739 2.143321 1.088230 6.120938 4.861387 4.587264 2.698162 6.115248 4.086340 5.818441 6.772263 2.407394 0.000000 4.872263 6.200105 3.894785 3.422096 3.406931 4.612723 5.309121 2.167200 2.143103 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0.000000 5.695562 4.370261 2.486655 2.861962 3.811267 2.466932 1.444214 4.304753 4.981539 1.383559 0.000000 4.204542 5.695536 2.859174 2.488897 2.454202 3.816367 4.303962 1.444351 1.384138 4.977967 5.164390 0.000000 1.406565 7.447483 2.461436 3.779973 1.425744 4.957686 2.845915 4.293544 2.510018 5.130000 4.289868 3.766167 0.000000 7.365334 1.404745 3.786120 2.465409 4.956018 1.428832 4.311449 2.849716 5.141409 2.528069 3.785961 4.293919 6.219880 0.000000 3.745536 6.632612 2.469087 3.786871 2.862059 4.302382 1.419450 4.961967 4.305795 3.767622 2.506085 5.138755 2.445252 5.730528 0.000000 6.492486 3.685051 3.783854 2.467406 4.290812 2.860933 4.966401 1.422852 3.772361 4.308030 5.144144 2.508205 5.716115 2.442247 6.226526 0.000000 2.466940 7.610682 2.844819 4.284522 2.475133 5.157305 2.459755 5.155657 3.804432 4.924076 3.792626 4.929317 1.413021 6.544266 1.408719 6.540500 0.000000 7.490976 2.383291 4.284220 2.844536 5.147397 2.476221 5.166311 2.461162 4.928371 3.816966 4.943008 3.791933 6.533767 1.412790 6.546700 1.403895 7.129033 0.000000 2.456021 7.608739 3.473736 3.961710 2.185240 5.406485 4.685427 3.465778 1.093048 6.232503 5.944736 2.163988 2.728953 6.211891 4.925551 4.668986 4.137142 5.909847 0.000000 7.572079 2.699935 3.957437 3.492169 5.399032 2.218055 3.447547 4.717053 6.249343 1.098632 2.134953 5.969515 6.195159 2.796354 4.639330 4.973060 5.888019 4.202238 7.317232 0.000000 6.314958 5.037358 3.473300 3.958070 4.689004 3.462365 2.190570 5.400859 5.953317 2.154896 1.096164 6.230475 4.921474 4.679503 2.732587 6.215800 4.135723 5.924067 6.863903 2.455007 0.000000 4.859087 6.283682 3.955393 3.473066 3.452504 4.690246 5.400216 2.188705 2.155625 5.948734 6.230027 1.096344 4.661667 4.919562 6.211185 2.729888 5.911302 4.128647 2.504422 6.891837 7.305112 0.000000 4.634134 7.091414 3.462668 4.672292 3.957648 4.942658 2.177754 5.939049 5.401400 4.116193 2.738556 6.210055 3.436094 6.357782 1.095610 7.138453 2.171592 7.316907 6.003440 4.797210 2.506856 7.289659 0.000000 6.930388 4.549606 4.667647 3.460381 4.928397 3.956654 5.941452 2.179193 4.116408 5.403766 6.214508 2.737705 6.339039 3.432835 7.135810 1.095739 7.306448 2.166739 4.833038 6.053197 7.293576 2.500733 8.093741 0.000000 2.719319 8.661300 3.942702 5.382405 3.465836 6.228271 3.451585 6.226085 4.687790 5.898135 4.678408 5.902463 2.180060 7.626072 2.175131 7.621377 1.097884 8.226912 4.835206 6.807852 4.836522 6.834171 2.499183 8.360509 0.000000 8.539397 2.553689 5.377668 3.937966 6.219580 3.451228 6.226985 3.460121 5.910087 4.683164 5.901021 4.689530 7.615317 2.157307 7.618984 2.184851 8.222480 1.093776 6.844484 4.882720 6.829843 4.846588 8.360090 2.518550 9.320364 0.000000 0.988943 9.425945 4.443733 5.718249 3.252062 6.939367 4.713114 6.032000 3.804806 7.084722 6.142909 5.187895 1.985896 8.176378 3.922222 7.439015 2.522654 8.389838 3.417161 8.131676 6.622312 5.845615 4.637871 7.907515 2.349063 9.451759 0.000000 8.719844 0.988571 4.994593 3.993225 6.363516 2.566172 4.963039 4.750892 6.847973 2.537139 3.886496 6.177262 7.431148 1.993073 6.301721 4.426595 7.408840 3.235083 7.939829 1.941010 4.383680 6.882497 6.621578 5.373706 8.413615 3.529659 9.416053 0.000000 0.8442377 0.3473717 0.2461078 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= 195 195 195 195 195 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 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= 8256 NPrTT= 43186 LenC2= 7570 LenP2D= 25864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.83D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.927289210032 -765.019424427911 -0.092135217878 -765.158850389092 -0.139425961182 -765.167494943828 -0.008644554736 -765.178117559034 -0.010622615206 -765.179220965587 -0.001103406553 -765.179241834407 -0.000020868820 -765.179253099233 -0.000011264826 -765.179256574558 -0.000003475325 -765.179178170443 0.000078404115 -765.179178211821 -0.000000041378 -765.179178284897 -0.000000073076 -765.179178390386 -0.000000105490 -765.179178412564 -0.000000022178 -765.179178414154 -0.000000001590 -765.179178414222 -0.000000000068 -765.179178414237 -0.000000000015 -765.179178414 17 7.627389716760e+02 -4.204592398245e+03 1.466022399175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.13682231e-01 7.56016941e-01 -2.87306640e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003523268 -0.033109286 -0.000028070 -0.028694720 0.002302277 0.003315605 -0.004247325 -0.001103684 -0.000179859 0.005783233 0.001247416 -0.000225969 0.009229763 -0.001916473 0.000012943 -0.003824299 -0.005394268 -0.000148849 0.012577594 0.004832555 -0.000021382 -0.011667781 -0.004227947 0.000065690 -0.018469830 -0.037101809 -0.000037778 0.023766128 0.033053549 0.000079110 -0.034978505 0.013316377 -0.000652668 0.035685120 -0.011860139 -0.000110337 0.001360049 0.018816780 0.000098805 0.003306627 -0.014596043 -0.001818790 0.010203031 0.006961236 0.000064618 -0.010199162 -0.003805220 0.001123025 -0.001968592 0.013988555 -0.000063374 -0.008590246 -0.010374928 0.002449273 0.005947495 0.000598563 0.000013950 -0.006623647 0.003807036 0.001226165 0.003219794 0.004578188 0.000114606 -0.003174669 -0.004536415 0.000014803 -0.001259196 0.005518474 -0.000000088 0.000972379 -0.005377998 -0.000153207 0.008029348 0.001090430 0.000003944 -0.005745431 0.001958612 -0.000384431 0.014555019 0.003456206 0.000019233 0.001284557 0.017877954 -0.004776968 0.037101809 0.011335702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.198004723187 -765.198027324711 -0.000022601524 -765.198026276829 0.000001047882 -765.197963325034 0.000062951796 -765.197963337019 -0.000000011985 -765.197963394507 -0.000000057488 -765.197963514052 -0.000000119546 -765.197963529466 -0.000000015413 -765.197963529895 -0.000000000430 -765.197963529931 -0.000000000036 -765.197963529922 0.000000000010 -765.197963530 11 7.614272907887e+02 -4.162191030898e+03 1.445648793242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801202 -18.797125 -9.973637 -9.970432 -9.922901 -9.921929 -9.921179 -9.918285 -9.918074 -9.917079 -9.916299 -9.913738 -9.913700 -9.913008 -9.908332 -9.905687 -9.904478 -9.901292 -0.978778 -0.975133 -0.813556 -0.775021 -0.755625 -0.727687 -0.695973 -0.679281 -0.670731 -0.644580 -0.586833 -0.580613 -0.566478 -0.554853 -0.521404 -0.504280 -0.481515 -0.469460 -0.459428 -0.449286 -0.412308 -0.410418 -0.398170 -0.393026 -0.380722 -0.373067 -0.366195 -0.361936 -0.354581 -0.348948 -0.338411 -0.328732 -0.322116 -0.314544 -0.310974 -0.294836 -0.284276 -0.277916 -0.261895 -0.232225 -0.220791 -0.211851 -0.166898 -0.080155 -0.056536 -0.041071 -0.013572 0.014264 0.023227 0.025638 0.060026 0.090187 0.096319 0.101144 0.112418 0.116724 0.132137 0.140943 0.149200 0.155120 0.171482 0.171569 0.179529 0.186199 0.197582 0.209406 0.223406 0.231048 0.233658 0.242390 0.247813 0.253517 0.254454 0.267856 0.276005 0.276994 0.284769 0.314755 0.315339 0.318522 0.318651 0.325324 0.329475 0.332100 0.339193 0.349890 0.352796 0.357051 0.358276 0.372114 0.375230 0.379318 0.380441 0.386549 0.390382 0.394266 0.399251 0.413287 0.419240 0.427671 0.436856 0.440651 0.442852 0.456944 0.457052 0.463561 0.494646 0.505150 0.509949 0.518035 0.534754 0.535567 0.565614 0.571306 0.586957 0.598439 0.617540 0.625810 0.641596 0.652754 0.656753 0.667547 0.683769 0.695250 0.716734 0.717650 0.721839 0.725251 0.751435 0.754553 0.819845 0.842982 0.862590 0.871924 0.899967 0.913506 0.923776 0.952666 0.964507 0.966093 0.977190 0.988815 1.005305 1.010663 1.021394 1.043698 1.079137 1.099786 1.125685 1.152998 1.162900 1.179605 1.196876 1.210055 1.240069 1.249259 1.267652 1.302199 1.393495 1.401634 1.438421 1.462014 1.719159 1.725302 22.222869 22.480587 22.513363 22.523696 22.582359 22.600273 22.611214 22.639810 22.692576 22.699703 22.710883 22.753397 22.771160 22.782723 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85945 0.94744 0.89710 0.98444 1.15824 1.31347 0.20278 0.40772 0.52828 1.13230 0.85944 0.94869 0.89792 1.13322 1.01031 1.31132 0.38371 0.21027 0.52643 1.17431 0.81365 0.74715 0.51011 0.91885 0.91842 0.77665 -0.08341 -0.03688 0.21905 1.17430 0.81366 0.74633 0.51311 0.91462 0.91963 0.78064 -0.04156 -0.05265 0.21660 1.17428 0.81381 0.74964 0.45024 0.90308 0.92419 0.80290 -0.18872 -0.12044 0.22828 1.17426 0.81385 0.74480 0.44806 0.90472 0.91463 0.81462 -0.21707 -0.22537 0.23506 1.17431 0.81383 0.75241 0.43514 0.92261 0.91147 0.78774 -0.09007 -0.42277 0.20615 1.17431 0.81383 0.75241 0.44093 0.92528 0.91053 0.78455 -0.10154 -0.40754 0.20679 1.17435 0.81400 0.74873 0.56318 0.94940 0.91332 0.75861 0.15428 0.12342 0.24254 1.17433 0.81403 0.74403 0.55351 0.93140 0.90883 0.78432 0.20243 0.03862 0.27356 1.17437 0.81397 0.74885 0.57414 0.92156 0.93405 0.75981 0.19407 0.16878 0.24545 1.17437 0.81397 0.74944 0.57096 0.92465 0.93297 0.75749 0.12923 0.16791 0.25312 1.17443 0.81384 0.76953 0.36037 0.85029 0.86900 0.81198 -0.02750 0.06220 0.20644 1.17443 0.81387 0.76850 0.36014 0.83150 0.88819 0.81137 0.02316 0.08677 0.20856 1.17436 0.81401 0.74966 0.55842 0.91321 0.93742 0.76520 0.10585 0.20072 0.25298 1.17437 0.81400 0.75052 0.56232 0.91532 0.94102 0.75794 0.09264 0.20399 0.25365 1.17431 0.81411 0.74189 0.55387 0.93179 0.90133 0.80644 0.18523 0.04217 0.27911 1.17433 0.81408 0.74804 0.55826 0.95042 0.90090 0.78226 0.14769 0.05710 0.25022 0.51286 0.21579 0.51843 0.29935 0.51620 0.24474 0.51600 0.24369 0.51580 0.24236 0.51563 0.24032 0.51341 0.26841 0.51130 0.23862 0.48347 0.15523 0.48488 0.15659 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 C C C C C C C C C C C C C C C C H H H H H H H H H H -0.431232 -0.413609 0.042099 0.015312 0.262743 0.392425 0.509187 0.500446 -0.441831 -0.425062 -0.535056 -0.474101 0.109423 0.033509 -0.471835 -0.465762 -0.430278 -0.383288 0.271344 0.182223 0.239058 0.240311 0.241837 0.244048 0.218181 0.250083 0.361298 0.358526 0.00000 9.15754826e-01 8.02294534e-01 1.29197333e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3276 2.0392 0.0033 3.0946 -87.5460 -87.5682 -110.3658 2.3831 0.1575 -0.1846 7.6140 7.5918 -15.2058 2.3831 0.1575 -0.1846 142.8325 13.7327 4.7920 -30.8474 19.5862 2.3196 -0.5783 -1.2157 0.8830 0.3990 -3206.1403 -1510.7435 -120.8286 47.0147 -11.9422 -5.3048 3.2190 -16.4766 6.5942 -797.7210 -690.2687 -346.8974 0.8663 -3.4388 -8.9989 0 -765.1979635 7.075E-9 3.164E-5 5.6608032,5.644306,-11.3051092,1.771788,0.1170646,-0.1372692 C01 [X(C16H10O2)] 0.9157548 0.8022945 0.001292 @ -0.000029197 0.000011191 -0.000004094 -0.000027831 0.000027054 0.000021509 0.000001445 -0.000017832 -0.000007535 -0.000019248 0.000060294 -0.000003031 0.000015580 0.000031330 -0.000006419 0.000068757 -0.000024362 0.000009751 -0.000009328 -0.000002554 0.000005309 -0.000107535 -0.000044069 -0.000004043 -0.000079305 -0.000054544 -0.000002620 0.000084554 0.000004677 0.000008243 -0.000038495 -0.000011147 0.000005154 0.000067782 0.000024166 -0.000001090 0.000006008 -0.000031949 0.000014006 -0.000004077 -0.000074749 -0.000018218 0.000035058 -0.000043014 -0.000002954 0.000084189 0.000022706 0.000017324 -0.000026867 0.000016483 0.000000328 -0.000026565 0.000085490 -0.000000470 0.000001132 0.000005744 0.000000665 0.000010183 0.000032521 -0.000012940 0.000025996 -0.000001016 -0.000007054 -0.000027287 0.000000334 -0.000000528 0.000004375 -0.000007949 0.000001249 -0.000018838 0.000008106 -0.000006058 0.000010173 -0.000030150 0.000000738 0.000004629 0.000008493 -0.000003115 0.000005476 -0.000022557 -0.000005041 -0.000010763 0.000027305 0.000000930 224.1699999999999 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000165849 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13355.inp" -scrdir="/scratch/" chk=000165849-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 000165849 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000161 0.000039 0.007037 0.001146 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.428307e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.9170076888 200 472 200 61 61 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 0 224.1699999999999 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.657286 0.000000 3.726198 4.986547 0.000000 4.900065 3.780780 1.439704 0.000000 2.409339 6.255092 1.441644 2.490727 0.000000 6.193796 2.492848 2.496286 1.444777 3.811574 0.000000 4.251976 5.234783 1.444837 2.498996 2.503436 2.883058 0.000000 5.097577 4.251237 2.492910 1.442792 2.868068 2.505845 3.815228 0.000000 2.820526 6.532648 2.495098 2.868920 1.443803 4.313686 3.819197 2.467212 0.000000 6.494822 2.987631 2.859034 2.489502 4.300673 1.447475 2.464333 3.816368 5.172527 0.000000 5.695561 4.370260 2.486655 2.861961 3.811267 2.466932 1.444214 4.304753 4.981539 1.383559 0.000000 4.204542 5.695536 2.859174 2.488898 2.454202 3.816367 4.303962 1.444351 1.384138 4.977968 5.164390 0.000000 1.406564 7.447483 2.461436 3.779973 1.425744 4.957687 2.845915 4.293544 2.510018 5.130001 4.289869 3.766167 0.000000 7.365334 1.404745 3.786120 2.465409 4.956018 1.428831 4.311448 2.849716 5.141409 2.528069 3.785960 4.293920 6.219880 0.000000 3.745536 6.632612 2.469087 3.786871 2.862059 4.302382 1.419450 4.961967 4.305795 3.767622 2.506085 5.138755 2.445252 5.730527 0.000000 6.492486 3.685051 3.783854 2.467406 4.290812 2.860933 4.966401 1.422852 3.772361 4.308030 5.144144 2.508205 5.716115 2.442247 6.226525 0.000000 2.466940 7.610682 2.844820 4.284522 2.475133 5.157306 2.459756 5.155657 3.804433 4.924077 3.792626 4.929318 1.413022 6.544266 1.408719 6.540500 0.000000 7.490976 2.383291 4.284220 2.844536 5.147397 2.476221 5.166310 2.461162 4.928371 3.816966 4.943007 3.791933 6.533767 1.412791 6.546700 1.403895 7.129034 0.000000 2.456021 7.608739 3.473736 3.961710 2.185240 5.406484 4.685427 3.465778 1.093048 6.232503 5.944735 2.163987 2.728953 6.211891 4.925551 4.668986 4.137142 5.909846 0.000000 7.572080 2.699935 3.957438 3.492169 5.399032 2.218056 3.447547 4.717053 6.249344 1.098632 2.134954 5.969516 6.195160 2.796354 4.639330 4.973060 5.888020 4.202238 7.317233 0.000000 6.314958 5.037357 3.473300 3.958069 4.689005 3.462366 2.190570 5.400859 5.953317 2.154896 1.096164 6.230475 4.921475 4.679503 2.732587 6.215800 4.135723 5.924067 6.863903 2.455007 0.000000 4.859087 6.283682 3.955393 3.473067 3.452504 4.690246 5.400215 2.188705 2.155625 5.948734 6.230026 1.096344 4.661667 4.919562 6.211185 2.729888 5.911302 4.128647 2.504422 6.891837 7.305112 0.000000 4.634134 7.091414 3.462668 4.672292 3.957649 4.942659 2.177755 5.939049 5.401401 4.116194 2.738557 6.210055 3.436095 6.357782 1.095611 7.138454 2.171591 7.316907 6.003440 4.797211 2.506856 7.289659 0.000000 6.930387 4.549606 4.667646 3.460381 4.928397 3.956653 5.941451 2.179192 4.116408 5.403766 6.214507 2.737705 6.339038 3.432835 7.135809 1.095739 7.306448 2.166739 4.833037 6.053197 7.293575 2.500733 8.093741 0.000000 2.719319 8.661300 3.942702 5.382405 3.465835 6.228272 3.451585 6.226086 4.687791 5.898135 4.678409 5.902463 2.180060 7.626072 2.175131 7.621377 1.097884 8.226911 4.835206 6.807853 4.836522 6.834171 2.499183 8.360509 0.000000 8.539397 2.553689 5.377668 3.937966 6.219580 3.451227 6.226984 3.460121 5.910087 4.683164 5.901020 4.689531 7.615317 2.157308 7.618984 2.184851 8.222480 1.093777 6.844484 4.882720 6.829842 4.846588 8.360091 2.518551 9.320364 0.000000 0.988943 9.425944 4.443733 5.718248 3.252061 6.939367 4.713114 6.032000 3.804806 7.084722 6.142909 5.187894 1.985896 8.176377 3.922222 7.439015 2.522654 8.389837 3.417161 8.131676 6.622311 5.845615 4.637871 7.907515 2.349063 9.451759 0.000000 8.719844 0.988571 4.994593 3.993225 6.363516 2.566171 4.963038 4.750891 6.847973 2.537139 3.886496 6.177262 7.431147 1.993072 6.301721 4.426595 7.408839 3.235083 7.939828 1.941009 4.383680 6.882497 6.621578 5.373705 8.413615 3.529659 9.416053 0.000000 C16H10O2 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 0 224.1699999999999 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8442377 0.3473717 0.2461078 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= 8256 NPrTT= 43186 LenC2= 7570 LenP2D= 25864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.83D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.966741662784 -765.051116497304 -0.084374834521 -765.175408962676 -0.124292465372 -765.185917253928 -0.010508291252 -765.196211912911 -0.010294658982 -765.197778860470 -0.001566947560 -765.197846515285 -0.000067654814 -765.197865003090 -0.000018487805 -765.197868436715 -0.000003433625 -765.197900122979 -0.000031686264 -765.197900037990 0.000000084989 -765.197900275388 -0.000000237398 -765.197900322638 -0.000000047250 -765.197900338397 -0.000000015760 -765.197900339264 -0.000000000867 -765.197900339308 -0.000000000044 -765.197900339353 -0.000000000045 -765.197900339 17 7.614277117972e+02 -4.162191918596e+03 1.445649298771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083674. 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= 20100 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= 9.75D-15 1.15D-09 XBig12= 1.75D+03 3.63D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.75D-15 1.15D-09 XBig12= 3.78D+02 3.14D+00. 84 vectors produced by pass 2 Test12= 9.75D-15 1.15D-09 XBig12= 2.83D+00 1.92D-01. 84 vectors produced by pass 3 Test12= 9.75D-15 1.15D-09 XBig12= 3.14D-03 4.34D-03. 73 vectors produced by pass 4 Test12= 9.75D-15 1.15D-09 XBig12= 6.50D-07 7.66D-05. 18 vectors produced by pass 5 Test12= 9.75D-15 1.15D-09 XBig12= 4.18D-11 4.60D-07. 2 vectors produced by pass 6 Test12= 9.75D-15 1.15D-09 XBig12= 7.00D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.547 15.895 216.824 -0.007 -0.006 67.723 840.241 63.657 517.147 -0.038 -0.020 102.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1900.900S 2017-09-10T18:53:46.000+02:00 -18.80121 -18.79712 -9.97363 -9.97043 -9.92290 -9.92192 -9.92117 -9.91828 -9.91806 -9.91707 -9.91629 -9.91373 -9.91369 -9.91300 -9.90832 -9.90568 -9.90447 -9.90128 -0.97878 -0.97513 -0.81355 -0.77501 -0.75562 -0.72768 -0.69597 -0.67928 -0.67073 -0.64458 -0.58683 -0.58061 -0.56647 -0.55485 -0.52140 -0.50428 -0.48151 -0.46946 -0.45942 -0.44928 -0.41230 -0.41041 -0.39817 -0.39302 -0.38071 -0.37306 -0.36619 -0.36193 -0.35458 -0.34894 -0.33841 -0.32873 -0.32211 -0.31454 -0.31097 -0.29483 -0.28427 -0.27791 -0.26189 -0.23223 -0.22079 -0.21185 -0.16690 -0.08015 -0.05653 -0.04107 -0.01357 0.01427 0.02323 0.02564 0.06003 0.09020 0.09632 0.10116 0.11244 0.11674 0.13216 0.14095 0.14921 0.15513 0.17149 0.17158 0.17953 0.18620 0.19760 0.20941 0.22342 0.23108 0.23368 0.24242 0.24784 0.25359 0.25449 0.26789 0.27605 0.27702 0.28480 0.31479 0.31539 0.31852 0.31869 0.32533 0.32948 0.33211 0.33919 0.34991 0.35280 0.35706 0.35827 0.37211 0.37524 0.37934 0.38048 0.38655 0.39042 0.39431 0.39925 0.41331 0.41926 0.42767 0.43687 0.44068 0.44292 0.45695 0.45704 0.46357 0.49465 0.50516 0.50993 0.51803 0.53477 0.53555 0.56563 0.57131 0.58699 0.59844 0.61755 0.62583 0.64161 0.65275 0.65676 0.66755 0.68377 0.69525 0.71673 0.71764 0.72184 0.72525 0.75140 0.75457 0.81982 0.84296 0.86258 0.87191 0.89995 0.91351 0.92376 0.95268 0.96451 0.96611 0.97720 0.98882 1.00534 1.01066 1.02140 1.04370 1.07914 1.09983 1.12572 1.15306 1.16289 1.17960 1.19689 1.21008 1.24005 1.24926 1.26765 1.30219 1.39349 1.40163 1.43842 1.46201 1.71916 1.72529 22.22288 22.48060 22.51337 22.52371 22.58237 22.60028 22.61122 22.63982 22.69258 22.69971 22.71089 22.75341 22.77117 22.78273 22.78641 22.82374 41.51106 41.51665 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 C C C C C C C C C C C C C C C C H H H H H H H H H H -0.431239 -0.413604 0.042071 0.015327 0.262758 0.392441 0.509228 0.500454 -0.441827 -0.425112 -0.535041 -0.474080 0.109362 0.033497 -0.471820 -0.465746 -0.430236 -0.383290 0.271339 0.182221 0.239048 0.240300 0.241827 0.244039 0.218172 0.250077 0.361306 0.358528 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.069933 -0.055077 0.042071 0.015327 0.262758 0.392441 0.509228 0.500454 -0.170488 -0.242891 -0.295993 -0.233780 0.109362 0.033497 -0.229993 -0.221707 -0.212064 -0.133214 0.00000 8.88478239e-01 8.32436960e-01 -6.46099557e-04 3.10546586e+02 1.58946519e+01 2.16824483e+02 -7.11022464e-03 -5.73920486e-03 6.77225790e+01 -14.2617 -0.0010 -0.0002 0.0003 4.6416 8.0418 70.0812 112.4789 130.7530 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 70.0773 112.4787 130.7519 202.7786 236.7104 260.5149 263.0013 298.4513 302.7941 347.0466 359.8123 392.5451 420.9005 429.4695 443.8701 496.0829 511.0814 511.1618 527.6667 531.5767 545.7225 594.3329 639.9369 672.5181 683.1877 684.1444 725.1533 754.1440 770.2633 786.1620 813.2316 815.2807 820.6576 833.2580 867.1684 921.4815 957.2280 958.7582 966.2586 979.1453 991.3706 1088.8477 1107.4111 1134.6294 1150.6070 1167.4412 1172.3545 1193.9701 1205.8811 1239.6424 1248.3632 1260.2516 1298.2930 1334.6590 1383.7952 1402.8858 1409.6563 1421.4196 1435.1835 1440.0371 1467.9763 1503.5867 1514.4623 1558.5673 1602.1671 1607.5384 1613.2854 1636.0798 3089.7678 3112.9120 3129.0446 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