Gaussian 09 GINC-KIMIK2021 CBGUSER 000182679 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,18,16,14,13,17,15,10,19,8,7,12,11,6,5,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s6;s7s8;s2s5;s3s6;s7;s8;s11;s13s15;s12;s14s17;s2s4;s19;s10;s13;s14;s15;s16;s17;s18;s1;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9581.inp" -scrdir="/scratch/" chk=000182679.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182679 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 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 11 12 13 13 14 14 15 15 16 17 17 18 19 20 20 20 9 28 11 19 12 29 19 7 9 11 8 9 12 10 13 10 14 21 15 17 16 22 18 23 16 24 25 18 26 27 20 30 31 32 1.3657 1.0085 1.4051 1.4093 1.3614 1.0001 1.1953 1.4428 1.4072 1.4436 1.4376 1.415 1.4436 1.3926 1.4482 1.4102 1.4327 1.0891 1.362 1.3816 1.3609 1.0893 1.3723 1.0874 1.4356 1.0902 1.0912 1.4173 1.0867 1.0918 1.4855 1.1023 1.1048 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 11 12 7 7 9 8 8 9 5 5 10 6 6 10 1 1 5 7 7 8 2 2 5 3 3 6 7 7 16 8 8 18 11 11 16 13 13 15 12 12 18 14 14 17 2 2 4 19 19 19 30 30 31 1 2 3 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 19 19 19 20 20 20 20 20 20 28 19 29 9 11 11 9 12 12 10 13 13 10 14 14 5 6 6 8 21 21 5 15 15 6 17 17 16 22 22 18 23 23 16 24 24 15 25 25 18 26 26 17 27 27 4 20 20 30 31 32 31 32 32 114.2618 124.7465 114.3348 117.5139 116.2681 126.218 117.5858 117.1669 125.2472 119.9484 118.9414 121.1102 119.5471 119.3536 121.0993 122.2809 114.2307 123.4882 121.9158 119.4837 118.6005 112.5188 123.2834 124.1639 123.1134 114.5845 122.3021 121.314 117.4861 121.1999 120.9285 118.2479 120.8236 118.3613 122.6868 118.9474 120.951 121.4332 117.6158 119.1594 120.1439 120.6967 121.0893 120.6674 118.2433 122.4663 106.4927 131.0409 112.8506 110.5366 111.4731 107.405 107.3311 106.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 19 19 11 11 29 29 9 9 11 11 7 7 11 11 7 7 9 9 9 9 12 12 8 8 12 12 8 8 9 9 5 5 13 13 5 5 10 10 6 6 14 14 6 6 10 10 2 2 5 5 3 3 6 6 7 7 22 22 8 8 23 23 11 11 24 24 12 12 26 26 2 2 2 4 4 4 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 9 9 11 11 19 19 12 12 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 20 5 6 5 15 4 20 6 17 10 13 10 13 1 6 1 6 2 15 2 15 10 14 10 14 1 5 1 5 3 17 3 17 8 21 8 21 16 22 16 22 7 21 7 21 18 23 18 23 16 24 16 24 18 26 18 26 15 25 15 25 17 27 17 27 13 25 13 25 14 27 14 27 30 31 32 30 31 32 -1.8627 178.2883 -161.4435 20.5941 -0.8435 179.0387 -0.3546 179.6532 0.2438 -179.819 -179.7192 0.2179 179.8538 -0.3114 -0.1873 179.6475 -178.1694 -0.228 1.8712 179.8126 0.1333 -179.9164 -179.8148 0.1355 179.9714 0.1246 -0.0851 -179.932 179.8654 -0.1429 -0.0782 179.9135 0.0026 179.9889 -179.9332 0.0532 -0.1074 179.9577 179.829 -0.1059 -0.1958 179.8177 179.8547 -0.1318 -0.0466 179.9396 179.9029 -0.1109 177.8348 -2.9498 0.1097 179.3251 -179.952 0.0291 0.0557 -179.9632 -0.0179 -179.9602 179.9146 -0.0277 -0.0456 179.9771 179.9686 -0.0088 0.0198 179.9643 -179.2256 0.7189 0.0418 -179.9804 -179.9393 0.0386 40.124 160.4214 -80.7492 -140.0078 -19.7103 99.1191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9272 LenP2D= 30451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.94D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00244 0.01567 0.01635 0.01680 0.01695 0.01715 0.01742 0.01812 0.01885 0.01920 0.01935 0.01961 0.02020 0.02024 0.02031 0.02046 0.02076 0.02101 0.02103 0.02146 0.02221 0.02254 0.02379 0.03415 0.04310 0.05775 0.07383 0.07466 0.13804 0.14089 0.15999 0.16000 0.16001 0.16004 0.16018 0.16060 0.16171 0.16361 0.17243 0.18286 0.20563 0.22101 0.22161 0.23082 0.23327 0.23921 0.24546 0.24970 0.25010 0.25167 0.25645 0.25849 0.28915 0.31372 0.33072 0.33286 0.33330 0.33469 0.34269 0.34608 0.34630 0.34700 0.34899 0.34942 0.35143 0.35231 0.35810 0.36580 0.37774 0.38244 0.39588 0.40269 0.40404 0.41244 0.43060 0.44012 0.45104 0.46195 0.46985 0.48094 0.48177 0.49654 0.50151 0.52387 0.55223 0.57762 0.69558 0.96940 0.98309 RFO step: Lambda=-1.61323125D-07. 1 2 0.00081778 0.00000074 0.00000068 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.66626 1.90269 2.73819 2.70162 2.62596 1.90439 2.34333 2.76218 2.69481 2.73825 2.75638 2.68987 2.74946 2.66863 2.72396 2.67878 2.71482 2.07109 2.62715 2.64312 2.62185 2.07039 2.63521 2.06951 2.71394 2.05783 2.06853 2.69684 2.06630 2.07028 2.85714 2.08709 2.07707 2.08682 1.89734 2.21566 1.89696 2.05474 2.04318 2.18526 2.06911 2.06974 2.14433 2.09066 2.07683 2.11570 2.07753 2.08181 2.12385 2.10897 2.03171 2.14250 2.13182 2.07455 2.07681 1.98316 2.15310 2.14693 2.12757 2.05708 2.09854 2.11477 2.06468 2.10374 2.09940 2.07411 2.10968 2.07154 2.10953 2.10212 2.11313 2.10340 2.06665 2.10171 2.06517 2.11630 2.11517 2.09519 2.07282 2.16460 1.89813 2.22046 1.92949 1.90602 1.93099 1.90734 1.88135 1.90834 -0.00052 3.14141 3.13440 -0.00700 0.00487 -3.13575 -0.00027 3.14137 -0.00125 3.14038 3.14050 -0.00105 -3.14015 0.00108 0.00126 -3.14069 -3.14020 0.00119 0.00157 -3.14022 -0.00072 3.14103 3.14076 -0.00068 3.14115 -0.00011 -0.00033 -3.14158 -3.14077 0.00077 0.00070 -3.14094 0.00047 -3.14113 -3.14117 0.00042 0.00031 -3.14118 -3.14124 0.00046 0.00054 -3.14105 -3.14121 0.00039 0.00022 -3.14155 -3.14122 0.00020 3.14083 -0.00041 -0.00054 3.14140 3.14115 -0.00022 -0.00039 3.14142 0.00037 -3.14137 -3.14132 0.00011 0.00017 -3.14155 -3.14124 0.00022 -0.00027 3.14148 3.14098 -0.00047 -0.00008 -3.14155 3.14128 -0.00019 1.05293 -3.13116 -1.02988 -2.08766 0.01144 2.11272 -0.00011 -0.00002 -0.00005 0.00002 0.00006 -0.00003 0.00020 -0.00005 0.00002 0.00005 -0.00006 0.00004 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00005 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00026 -0.00007 -0.00008 -0.00013 0.00009 -0.00010 0.00023 -0.00012 0.00004 0.00014 -0.00015 0.00016 0.00003 -0.00004 0.00008 0.00011 -0.00001 0.00000 -0.00008 0.00003 -0.00006 0.00002 0.00005 0.00001 0.00011 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00005 -0.00001 -0.00002 0.00004 0.00010 -0.00007 0.00006 0.00019 0.00003 -0.00022 0.00006 0.00007 -0.00012 -0.00004 0.00003 0.00001 0.00005 0.00002 -0.00007 0.00017 0.00004 -0.00021 -0.00004 0.00011 -0.00007 0.00009 0.00000 -0.00009 0.00010 -0.00002 -0.00008 -0.00001 -0.00014 0.00015 -0.00002 -0.00001 0.00003 0.00008 0.00014 -0.00023 -0.00004 0.00018 -0.00014 0.00004 -0.00003 -0.00001 -0.00002 0.00005 -0.00003 0.00009 0.00009 -0.00018 0.00006 -0.00022 -0.00012 0.00026 0.00004 -0.00002 -0.00032 -0.00032 -0.00231 -0.00254 -0.00001 -0.00042 0.00034 0.00036 -0.00012 -0.00013 -0.00016 -0.00017 0.00019 0.00019 0.00024 0.00024 0.00000 0.00023 -0.00005 0.00018 -0.00007 -0.00008 -0.00006 -0.00007 -0.00010 -0.00010 -0.00011 -0.00011 0.00012 0.00009 0.00013 0.00010 -0.00004 -0.00004 -0.00004 -0.00003 0.00006 0.00006 0.00005 0.00005 0.00014 0.00013 0.00015 0.00014 0.00002 0.00002 0.00000 0.00001 0.00008 0.00027 -0.00017 0.00002 -0.00008 -0.00005 -0.00005 -0.00002 0.00000 0.00006 0.00001 0.00007 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00014 -0.00020 0.00000 0.00001 -0.00004 -0.00003 -0.00136 -0.00114 -0.00138 -0.00179 -0.00157 -0.00181 -0.00010 -0.00001 -0.00008 0.00016 0.00004 -0.00004 0.00001 -0.00005 -0.00001 0.00004 -0.00005 0.00004 -0.00003 0.00000 0.00004 0.00004 0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00003 0.00005 -0.00023 -0.00008 0.00007 0.00002 -0.00009 0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00004 -0.00008 -0.00002 0.00004 -0.00001 0.00011 -0.00007 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00008 -0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00010 0.00014 -0.00003 -0.00006 0.00005 0.00003 -0.00009 0.00007 0.00001 -0.00018 -0.00009 0.00113 0.00116 -0.00005 0.00027 -0.00005 -0.00013 -0.00002 0.00003 -0.00002 0.00003 0.00012 0.00003 0.00012 0.00003 -0.00009 -0.00012 -0.00009 -0.00012 0.00001 0.00006 0.00001 0.00005 -0.00012 -0.00002 -0.00011 -0.00002 -0.00012 -0.00004 -0.00013 -0.00004 0.00001 -0.00001 -0.00004 -0.00006 -0.00005 -0.00009 0.00000 -0.00004 -0.00001 0.00001 -0.00005 -0.00003 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0.00017 0.00011 -0.00001 -0.00050 -0.00041 -0.00118 -0.00138 -0.00006 -0.00015 0.00029 0.00023 -0.00014 -0.00010 -0.00018 -0.00014 0.00032 0.00022 0.00036 0.00026 -0.00009 0.00011 -0.00013 0.00007 -0.00006 -0.00002 -0.00005 -0.00002 -0.00022 -0.00012 -0.00022 -0.00013 -0.00001 0.00005 0.00000 0.00006 -0.00003 -0.00005 -0.00007 -0.00009 0.00001 -0.00004 0.00005 0.00001 0.00013 0.00014 0.00010 0.00011 -0.00003 -0.00001 0.00000 0.00003 0.00026 0.00040 0.00005 0.00018 0.00002 0.00002 -0.00003 -0.00003 0.00016 -0.00002 0.00020 0.00002 0.00005 0.00003 0.00002 0.00001 -0.00018 -0.00001 -0.00032 -0.00014 -0.00001 0.00000 -0.00002 0.00000 -0.00069 -0.00059 -0.00077 -0.00079 -0.00069 -0.00087 2.66590 1.90261 2.73803 2.70165 2.62609 1.90426 2.34357 2.76201 2.69485 2.73843 2.75618 2.69007 2.74946 2.66858 2.72408 2.67893 2.71482 2.07109 2.62703 2.64315 2.62177 2.07040 2.63528 2.06952 2.71408 2.05786 2.06852 2.69680 2.06633 2.07028 2.85722 2.08707 2.07707 2.08682 1.89749 2.21536 1.89695 2.05499 2.04324 2.18495 2.06921 2.06982 2.14416 2.09061 2.07685 2.11573 2.07758 2.08182 2.12378 2.10917 2.03179 2.14222 2.13176 2.07470 2.07673 1.98336 2.15303 2.14679 2.12766 2.05706 2.09847 2.11475 2.06451 2.10392 2.09938 2.07410 2.10971 2.07166 2.10971 2.10181 2.11306 2.10364 2.06648 2.10174 2.06514 2.11630 2.11514 2.09525 2.07280 2.16458 1.89836 2.22025 1.92949 1.90585 1.93090 1.90751 1.88146 1.90833 -0.00102 3.14100 3.13322 -0.00837 0.00482 -3.13591 0.00002 -3.14158 -0.00139 3.14028 3.14032 -0.00119 -3.13984 0.00130 0.00162 -3.14043 -3.14029 0.00130 0.00144 -3.14015 -0.00077 3.14100 3.14072 -0.00069 3.14093 -0.00023 -0.00055 3.14147 -3.14078 0.00082 0.00070 -3.14088 0.00044 -3.14118 -3.14124 0.00033 0.00032 -3.14122 -3.14119 0.00046 0.00066 -3.14091 -3.14112 0.00050 0.00019 -3.14156 -3.14122 0.00022 3.14109 -0.00002 -0.00050 3.14158 3.14117 -0.00019 -0.00043 3.14140 0.00053 -3.14140 -3.14112 0.00014 0.00022 -3.14152 -3.14122 0.00023 -0.00045 3.14147 3.14066 -0.00061 -0.00010 -3.14154 3.14126 -0.00019 1.05224 -3.13174 -1.03065 -2.08845 0.01075 2.11185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000026 0.005064 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295714e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 11 12 13 13 14 14 15 15 16 17 17 18 19 20 20 20 9 28 11 19 12 29 19 7 9 11 8 9 12 10 13 10 14 21 15 17 16 22 18 23 16 24 25 18 26 27 20 30 31 32 1.4109 1.0069 1.449 1.4296 1.3896 1.0078 1.24 1.4617 1.426 1.449 1.4586 1.4234 1.455 1.4122 1.4415 1.4176 1.4366 1.096 1.3902 1.3987 1.3874 1.0956 1.3945 1.0951 1.4362 1.089 1.0946 1.4271 1.0934 1.0955 1.5119 1.1044 1.0991 1.1043 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 11 12 7 7 9 8 8 9 5 5 10 6 6 10 1 1 5 7 7 8 2 2 5 3 3 6 7 7 16 8 8 18 11 11 16 13 13 15 12 12 18 14 14 17 2 2 4 19 19 19 30 30 31 1 2 3 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 19 19 19 20 20 20 20 20 20 28 19 29 9 11 11 9 12 12 10 13 13 10 14 14 5 6 6 8 21 21 5 15 15 6 17 17 16 22 22 18 23 23 16 24 24 15 25 25 18 26 26 17 27 27 4 20 20 30 31 32 31 32 32 108.7095 126.948 108.688 117.7279 117.0657 125.2064 118.5515 118.5874 122.8611 119.7858 118.9935 121.2207 119.0338 119.2788 121.6875 120.8352 116.4083 122.7565 122.1445 118.863 118.9925 113.6266 123.3637 123.0097 121.9006 117.862 120.2375 121.1672 118.2975 120.5353 120.2868 118.8375 120.8757 118.6905 120.8671 120.4424 121.0734 120.5161 118.4106 120.4191 118.3257 121.2552 121.1905 120.0455 118.764 124.0222 108.7549 127.2229 110.5517 109.207 110.6376 109.2823 107.7933 109.3401 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 19 19 11 11 29 29 9 9 11 11 7 7 11 11 7 7 9 9 9 9 12 12 8 8 12 12 8 8 9 9 5 5 13 13 5 5 10 10 6 6 14 14 6 6 10 10 2 2 5 5 3 3 6 6 7 7 22 22 8 8 23 23 11 11 24 24 12 12 26 26 2 2 2 4 4 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 9 9 11 11 19 19 12 12 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 5 6 5 15 4 20 6 17 10 13 10 13 1 6 1 6 2 15 2 15 10 14 10 14 1 5 1 5 3 17 3 17 8 21 8 21 16 22 16 22 7 21 7 21 18 23 18 23 16 24 16 24 18 26 18 26 15 25 15 25 17 27 17 27 13 25 13 25 14 27 14 27 30 31 32 30 31 -0.0297 179.9894 179.5877 -0.401 0.2792 -179.6655 -0.0155 -180.0127 -0.0719 179.9305 179.9376 -0.06 -179.9176 0.0621 0.0721 -179.9482 -179.9203 0.0684 0.0899 -179.9214 -0.0411 179.9676 179.9525 -0.0387 179.9744 -0.0061 -0.019 180.0005 -179.9531 0.044 0.0402 -179.9627 0.0267 -179.9737 -179.9757 0.0239 0.0178 -179.9763 -179.9798 0.0262 0.0307 -179.9689 -179.9783 0.0221 0.0125 -179.9978 -179.9785 0.0112 179.9563 -0.0236 -0.0312 179.9888 179.9746 -0.0125 -0.0226 179.9903 0.0215 -179.9874 -179.9846 0.0065 0.0098 -179.9978 -179.9797 0.0127 -0.0154 179.9933 179.9647 -0.0267 -0.0048 -179.9973 179.9818 -0.0107 60.3285 -179.4021 -59.0077 -119.6139 0.6555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,18,16,14,13,17,15,10,19,8,7,12,11,6,5,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s6;s7s8;s2s5;s3s6;s7;s8;s11;s13s15;s12;s14s17;s2s4;s19;s10;s13;s14;s15;s16;s17;s18;s1;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.564957 0.000000 2.599660 5.164360 0.000000 4.753726 2.285430 7.329201 0.000000 2.428606 2.369012 4.410612 4.230238 0.000000 2.335313 4.233131 2.466756 6.380977 2.485932 0.000000 3.712557 3.685376 5.209417 5.225792 1.442827 2.856232 0.000000 3.650255 5.068842 3.733631 7.055056 2.858955 1.437602 2.450446 0.000000 1.365707 2.818201 3.004030 4.984004 1.407196 1.415022 2.436768 2.439878 0.000000 4.152003 4.823723 4.921977 6.540271 2.455064 2.460684 1.392625 1.410228 2.788438 0.000000 2.989572 1.405144 5.413866 2.855552 1.443614 3.839958 2.451413 4.299271 2.542601 3.737313 0.000000 2.809443 5.195269 1.361404 7.392176 3.831816 1.443641 4.297812 2.458855 2.538541 3.755321 5.080654 0.000000 4.916540 4.184733 6.634523 5.157394 2.490242 4.304382 1.448197 3.777596 3.759243 2.474021 2.782672 5.745930 0.000000 4.812917 6.472303 4.156880 8.478629 4.291626 2.477605 3.759575 1.432682 3.751993 2.475580 5.731650 2.799272 4.949054 0.000000 4.350866 2.435177 6.735448 2.790948 2.479405 4.964855 2.851918 5.135419 3.789332 4.244525 1.362022 6.296140 2.433630 6.532404 0.000000 5.160100 3.723695 7.259916 4.158514 2.855464 5.138362 2.449092 4.899218 4.260967 3.716455 2.402825 6.566310 1.360927 6.174474 1.435564 0.000000 4.190703 6.535798 2.308109 8.719910 4.960274 2.474811 5.126734 2.840520 3.793370 4.250744 6.301108 1.381619 6.540267 2.429096 7.438250 7.525527 0.000000 5.016444 7.074600 3.618169 9.191750 5.130861 2.843704 4.890788 2.440620 4.257162 3.728664 6.561711 2.413684 6.184894 1.372264 7.524211 7.338964 1.417314 0.000000 3.729820 1.409290 6.286096 1.195257 3.697521 5.585304 4.918483 6.436845 4.176429 6.132436 2.493554 6.469565 5.170408 7.840552 2.984249 4.409403 7.829429 8.425451 0.000000 3.826632 2.319827 6.135516 2.442775 4.625443 6.028808 5.989942 7.111447 4.694373 7.064655 3.684772 6.624554 6.458196 8.444339 4.402839 5.816588 8.005008 8.816722 1.485533 0.000000 5.240690 5.789018 5.860562 7.353376 3.442213 3.441253 2.149037 2.155268 3.877475 1.089056 4.599748 4.612910 2.692762 2.685243 4.870462 4.048699 4.865593 4.052602 7.053899 8.066116 0.000000 5.853385 5.273293 7.335638 6.172681 3.462148 4.908889 2.177169 4.087989 4.611272 2.680047 3.871891 6.315020 1.089316 5.026966 3.431125 2.138844 6.926906 6.354566 6.245897 7.546449 2.437524 0.000000 5.769472 7.199478 5.244011 9.094446 4.903198 3.452725 4.077131 2.170150 4.607857 2.687357 6.303928 3.886618 5.033697 1.087363 6.927240 6.350052 3.419685 2.143504 8.557685 9.279250 2.436608 4.873614 0.000000 5.045332 2.734542 7.548294 2.177447 3.476543 5.951601 3.941657 6.207609 4.695374 5.334152 2.155807 7.230873 3.404635 7.612705 1.090217 2.182758 8.424709 8.577042 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7.217852 4.052992 6.373271 6.827418 8.410063 4.925322 6.289322 7.751763 8.662646 2.162895 1.104438 8.248986 7.913971 9.306330 4.810636 7.064180 8.233518 9.719854 2.792622 4.719245 0.000000 4.976061 3.341221 7.180095 2.624159 5.759650 7.256475 7.098143 8.347762 5.902878 8.243413 4.674493 7.799389 7.432203 9.689859 5.190956 6.627074 9.196127 10.048658 2.141837 1.099140 9.222954 8.514912 10.531179 4.741318 7.217837 9.717929 11.125183 4.020738 6.173853 1.797117 0.000000 3.623205 2.652021 5.689397 3.181957 4.816807 5.941870 6.229798 7.128186 4.679156 7.212351 4.048161 6.358910 6.826152 8.401663 4.925052 6.289916 7.738663 8.652148 2.163871 1.104297 8.244942 7.913441 9.299539 4.812617 7.066715 8.219188 9.709639 2.772150 4.699337 1.784559 1.797644 0.000000 0.6047044 0.2397634 0.1718772 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= 218 218 218 219 219 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9239 LenP2D= 30258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.275665318335 -916.392075533859 -0.116410215524 -916.458733868865 -0.066658335006 -916.021269665682 0.437464203182 -916.627717933439 -0.606448267756 -916.656090254963 -0.028372321524 -916.659454948661 -0.003364693698 -916.659865937812 -0.000410989151 -916.659934547055 -0.000068609243 -916.659941286461 -0.000006739406 -916.659945276193 -0.000003989731 -916.659945306135 -0.000000029942 -916.659945480146 -0.000000174011 -916.659945587742 -0.000000107596 -916.659945616509 -0.000000028767 -916.659945617374 -0.000000000865 -916.659945617506 -0.000000000132 -916.659945617531 -0.000000000025 -916.659945618 18 9.133146066247e+02 -5.093926674944e+03 1.787045696317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11824167e+00 2.73026235e-01 2.13966983e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 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 1 1 0.015915653 0.041475356 0.003515111 -0.007724272 0.015067774 0.005166407 0.008979349 0.031994221 0.002611254 0.059816250 -0.033094189 -0.026089418 0.005122873 -0.010263931 -0.000574312 -0.005124836 -0.006906982 -0.000387647 0.009527492 -0.010657463 -0.000876521 -0.007543443 -0.006967381 -0.000656542 -0.005113830 -0.003086878 -0.000466605 -0.008394635 -0.004459573 -0.000279290 -0.017864054 0.007982209 0.000442272 0.008816624 0.002035203 0.000190035 -0.022611822 -0.000588492 -0.000197209 0.009433601 -0.013964174 -0.000914813 0.014890208 -0.020395759 -0.000766495 0.020081972 0.001183060 0.000303830 -0.009744065 -0.010330273 -0.000869687 -0.014986609 0.007956046 0.000431433 -0.045078414 0.030852455 0.022068441 0.012608182 0.023091772 0.003864877 -0.001124635 -0.004512214 -0.000354135 -0.001179337 -0.004265182 -0.000323093 -0.001797776 -0.005254579 -0.000389346 -0.002524763 0.000954822 0.000356200 0.000596251 -0.002717694 -0.000210618 -0.000152267 0.004628145 0.000356294 -0.002436740 -0.001713342 -0.000149076 -0.007897644 -0.011571483 -0.000656897 -0.000951823 -0.010598212 -0.001019704 -0.001291468 -0.003113255 -0.000055881 -0.001051683 -0.001778117 -0.001722333 -0.001194342 -0.000981890 -0.002346533 0.059816250 0.013243025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -916.676203803994 -916.676276602539 -0.000072798545 -916.676272473755 0.000004128784 -916.676280513221 -0.000008039466 -916.676280018882 0.000000494339 -916.676280819791 -0.000000800909 -916.676280848878 -0.000000029087 -916.676280904810 -0.000000055932 -916.676280906485 -0.000000001675 -916.676280906950 -0.000000000465 -916.676280907040 -0.000000000090 -916.676280907036 0.000000000004 -916.676280907 12 9.123258525663e+02 -5.057157835444e+03 1.769151718936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.857232 -18.808286 -18.800900 -18.768701 -10.073126 -9.996608 -9.988419 -9.966530 -9.939378 -9.939307 -9.931632 -9.926900 -9.924001 -9.920442 -9.920197 -9.917215 -9.906590 -9.906366 -9.897130 -9.894782 -1.046928 -0.994256 -0.976268 -0.951323 -0.812213 -0.781042 -0.739942 -0.732567 -0.708497 -0.688360 -0.681259 -0.642495 -0.616148 -0.589875 -0.583872 -0.551724 -0.531067 -0.506130 -0.494271 -0.481615 -0.468993 -0.461955 -0.455126 -0.449996 -0.426857 -0.423157 -0.416449 -0.400049 -0.397083 -0.393290 -0.385956 -0.379838 -0.377961 -0.366267 -0.350365 -0.348786 -0.346769 -0.333111 -0.327252 -0.325124 -0.320673 -0.310406 -0.298217 -0.274321 -0.263858 -0.260601 -0.249582 -0.229046 -0.210480 -0.164387 -0.098476 -0.077618 -0.052938 -0.028162 0.005880 0.016036 0.016972 0.056255 0.075476 0.090297 0.093429 0.104833 0.108569 0.111770 0.124224 0.124429 0.143482 0.143923 0.145221 0.148097 0.151046 0.154068 0.168129 0.173669 0.197657 0.199580 0.203886 0.213266 0.215779 0.218148 0.222365 0.236505 0.243428 0.244257 0.248900 0.256594 0.265467 0.269754 0.279674 0.282878 0.292864 0.299017 0.304738 0.315962 0.321626 0.336295 0.339441 0.347913 0.351959 0.358324 0.360375 0.360670 0.368810 0.370254 0.374216 0.380901 0.382906 0.390168 0.394687 0.395901 0.402743 0.414592 0.421405 0.426166 0.438319 0.439373 0.468034 0.474833 0.484055 0.486205 0.491427 0.504056 0.507347 0.520057 0.529090 0.550033 0.565140 0.571009 0.572192 0.595372 0.606538 0.612401 0.622899 0.640749 0.653354 0.669802 0.676987 0.685663 0.694729 0.718185 0.721415 0.737106 0.754886 0.784267 0.788036 0.816316 0.827603 0.836169 0.850448 0.889684 0.898531 0.926579 0.945346 0.955146 0.979683 0.989030 1.000850 1.008600 1.021243 1.024045 1.040680 1.047575 1.060279 1.066479 1.113695 1.144873 1.151532 1.167037 1.180694 1.206250 1.209697 1.220872 1.244336 1.274796 1.301742 1.314372 1.336345 1.387699 1.429326 1.451269 1.632589 1.655732 1.724058 1.761784 22.230518 22.338187 22.452341 22.509128 22.557732 22.569976 22.580181 22.610983 22.617166 22.653721 22.686933 22.715629 22.751727 22.773023 22.774532 22.801247 41.468514 41.484505 41.521913 41.552753 29.115849 29.116396 29.116503 29.116135 15.958692 15.956432 15.955132 15.956085 15.952301 15.954693 15.953376 15.952384 15.953464 15.954798 15.954288 15.954047 15.955848 15.952572 15.954160 15.954305 2.511325 2.542168 2.782219 2.623154 1.555514 1.563882 1.603808 1.611206 1.678235 1.650262 1.703555 1.774275 1.720730 1.598551 1.602660 1.660046 1.692178 1.521090 1.667456 1.369877 1.786952 1.712293 1.336301 1.639495 1.476940 1.578505 1.561415 1.188858 1.414907 1.288478 1.577296 1.356854 1.895792 1.739688 1.450309 1.580965 1.551592 1.597533 1.705834 1.697331 1.708585 1.664870 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13219 0.85962 0.92849 0.91231 1.11851 1.06513 1.30206 0.36073 0.34036 0.54018 1.13227 0.85949 0.93214 0.90286 1.10582 1.08731 1.25857 0.31756 0.32469 0.49825 1.13227 0.85948 0.94530 0.89369 1.12837 1.06036 1.27749 0.29297 0.31507 0.51776 1.13255 0.85912 0.98089 0.85440 1.13302 1.24254 0.99920 0.28417 0.33984 0.36849 1.17421 0.81380 0.73785 0.51311 0.89023 0.91425 0.84274 -0.03473 -0.07884 0.24903 1.17423 0.81382 0.74136 0.49028 0.89703 0.91326 0.83055 -0.03915 -0.08949 0.25410 1.17434 0.81378 0.75309 0.45392 0.93718 0.89486 0.77672 -0.13963 -0.39757 0.20474 1.17436 0.81377 0.75465 0.45211 0.93531 0.90287 0.76613 -0.12779 -0.41167 0.19936 1.17441 0.81374 0.76306 0.36650 0.94424 0.76294 0.82324 0.01814 0.00514 0.20577 1.17429 0.81390 0.74211 0.61006 0.91415 0.93301 0.78810 0.32771 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0.50160 0.24112 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O 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 H H -0.559569 -0.418964 -0.422753 -0.194220 -0.021658 0.014033 0.528559 0.540896 0.122815 -0.805990 0.345925 0.129331 -0.479209 -0.501185 -0.364273 -0.230003 -0.384566 -0.201833 0.289332 -0.767419 0.248937 0.249462 0.244969 0.300152 0.233775 0.251719 0.226451 0.435791 0.407078 0.257985 0.267153 0.257277 0.00000 9.74048907e-01 -5.94335629e-02 -1.33925677e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4758 -0.1511 -0.0340 2.4806 -115.3365 -100.6296 -120.2694 15.6664 0.8912 1.0224 -3.2580 11.4489 -8.1909 15.6664 0.8912 1.0224 -99.4006 -26.7571 -3.6224 56.1711 1.5292 -0.1333 6.0307 9.7313 -4.9012 3.5383 -5532.2463 -2106.1652 -141.3293 -11.0617 28.6723 67.3103 -51.3585 33.3024 -69.2209 -1122.5107 -995.9664 -429.3106 -7.8462 16.3464 -20.4518 0 -916.6762809 5.312E-9 5.092E-5 -2.4222095,8.5119533,-6.0897438,11.6476033,0.6625725,0.7601532 C01 [X(C16H12O4)] 0.9740489 -0.0594336 -0.0133926 @ -0.000033156 -0.000101110 -0.000023290 -0.000036786 -0.000039673 -0.000013454 0.000034797 0.000057738 0.000006422 0.000161771 -0.000109088 -0.000005191 -0.000105278 -0.000143071 -0.000007715 -0.000081382 -0.000121443 -0.000003648 0.000004470 0.000051860 0.000000476 -0.000004143 0.000088170 0.000008513 0.000115873 0.000198723 0.000011750 0.000044811 -0.000037457 0.000002277 0.000075300 0.000057394 0.000011057 0.000011910 -0.000024857 -0.000003761 0.000057843 -0.000004450 0.000006719 0.000022794 -0.000020513 -0.000000552 -0.000046825 0.000090300 0.000009604 -0.000024205 -0.000054368 -0.000006240 -0.000001264 -0.000043113 -0.000006441 -0.000013068 0.000032508 0.000001326 -0.000156288 0.000083233 0.000008007 0.000014459 0.000064246 0.000007531 -0.000008389 0.000002922 0.000001923 -0.000014474 0.000001853 0.000009483 0.000001922 -0.000003870 0.000002666 0.000016816 -0.000016994 0.000006627 0.000016075 0.000015258 0.000006899 -0.000005995 0.000008481 -0.000003893 -0.000000035 0.000001866 -0.000000504 -0.000017519 0.000000059 0.000015369 -0.000027856 0.000001542 -0.000014909 -0.000004861 -0.000010534 -0.000004282 0.000002476 -0.000016276 -0.000013361 0.000000206 -0.000009336 -0.000009409 256.16879999999986 AuxInfo=1/0/N:20,18,16,14,13,17,15,10,19,8,7,12,11,6,5,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s6;s7s8;s2s5;s3s6;s7;s8;s11;s13s15;s12;s14s17;s2s4;s19;s10;s13;s14;s15;s16;s17;s18;s1;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000182679 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,18,16,14,13,17,15,10,19,8,7,12,11,6,5,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s6;s7s8;s2s5;s3s6;s7;s8;s11;s13s15;s12;s14s17;s2s4;s19;s10;s13;s14;s15;s16;s17;s18;s1;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10498.inp" -scrdir="/scratch/" chk=000182679-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 000182679 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 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000238 0.000062 0.023577 0.006505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.063501e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.0039677832 224 528 224 70 70 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,18,16,14,13,17,15,10,19,8,7,12,11,6,5,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s6;s7s8;s2s5;s3s6;s7;s8;s11;s13s15;s12;s14s17;s2s4;s19;s10;s13;s14;s15;s16;s17;s18;s1;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.542391 0.000000 2.555447 5.097810 0.000000 4.865996 2.359101 7.411373 0.000000 2.467161 2.425319 4.387688 4.409157 0.000000 2.409005 4.279823 2.486907 6.583400 2.501254 0.000000 3.779100 3.764891 5.225034 5.428314 1.461680 2.877911 0.000000 3.745477 5.149240 3.793441 7.290861 2.893305 1.458611 2.476666 0.000000 1.410923 2.856497 2.961679 5.166766 1.426033 1.423421 2.471784 2.477564 0.000000 4.237048 4.911578 4.963801 6.770874 2.486269 2.478703 1.412178 1.417551 2.826927 0.000000 2.984753 1.448988 5.360300 2.997261 1.449021 3.854854 2.482661 4.339887 2.552613 3.781080 0.000000 2.840717 5.205047 1.389600 7.563303 3.843208 1.454952 4.332256 2.505071 2.527942 3.796922 5.080461 0.000000 4.967250 4.266455 6.638223 5.344711 2.501364 4.319303 1.441456 3.795795 3.786840 2.486420 2.819845 5.773712 0.000000 4.907198 6.551723 4.245968 8.723123 4.329811 2.498209 3.794027 1.436623 3.786995 2.492552 5.776474 2.857502 4.978682 0.000000 4.374579 2.499596 6.711843 2.907288 2.495454 4.996190 2.874683 5.182143 3.821724 4.286861 1.390229 6.321018 2.458525 6.585952 0.000000 5.197266 3.791525 7.254133 4.292354 2.869444 5.167705 2.464305 4.940786 4.294093 3.754446 2.431525 6.599696 1.387424 6.227110 1.436156 0.000000 4.238940 6.562215 2.388293 8.914294 4.975576 2.474426 5.155519 2.858167 3.791310 4.275572 6.311476 1.398678 6.564556 2.458152 7.469997 7.562514 0.000000 5.090375 7.133254 3.704608 9.422396 5.164564 2.854065 4.932108 2.455443 4.276850 3.759053 6.597086 2.452390 6.224017 1.394493 7.576665 7.396147 1.427104 0.000000 3.755777 1.429638 6.267874 1.240034 3.801049 5.692037 5.044618 6.576131 4.271437 6.274245 2.575612 6.537017 5.293869 7.981183 3.072954 4.505349 7.915836 8.545789 0.000000 3.878344 2.391597 6.124835 2.468173 4.764566 6.162019 6.148969 7.276219 4.819350 7.234176 3.804221 6.706005 6.614843 8.605080 4.535855 5.952351 8.103672 8.949682 1.511931 0.000000 5.332974 5.881750 5.925238 7.585201 3.475689 3.471077 2.165553 2.171787 3.922897 1.095974 4.647033 4.673866 2.702195 2.716246 4.910500 4.084843 4.911211 4.103915 7.199255 8.239921 0.000000 5.922734 5.361771 7.368454 6.361765 3.486698 4.940375 2.185277 4.118764 4.654089 2.703750 3.915445 6.366352 1.095601 5.071984 3.454859 2.160990 6.973255 6.414592 6.374134 7.708772 2.455462 0.000000 5.877942 7.302818 5.340982 9.363484 4.960575 3.486079 4.129669 2.186529 4.660686 2.720685 6.371974 3.952641 5.084213 1.095139 7.001848 6.425400 3.454701 2.170565 8.722106 9.462056 2.483325 4.938512 0.000000 5.037095 2.759575 7.496273 2.201985 3.481404 5.970701 3.963604 6.248623 4.710932 5.375777 2.161476 7.237145 3.440417 7.661187 1.088959 2.198445 8.441805 8.619958 2.784928 4.295661 5.980460 4.349458 8.090575 0.000000 6.267502 4.673848 8.348643 4.710760 3.963896 6.237114 3.459595 5.914548 5.388708 4.643726 3.413198 7.676956 2.159968 7.136197 2.180974 1.094618 8.603431 8.360877 5.167067 6.664331 4.788954 2.499889 7.224789 2.508820 0.000000 4.871564 7.323062 2.580661 9.681651 5.941481 3.456841 6.220929 3.951580 4.669247 5.368928 7.219690 2.145514 7.639772 3.450650 8.433874 8.602907 1.093439 2.202616 8.619646 8.644749 5.989974 8.065650 4.362428 9.371718 9.655631 0.000000 6.156657 8.228794 4.564753 10.515790 6.236153 3.949457 5.909133 3.450651 5.372371 4.650662 7.675135 3.432560 7.136848 2.162097 8.619525 8.362953 2.177505 1.095545 9.640848 10.026062 4.812023 7.218058 2.505033 9.673647 9.291652 2.521745 0.000000 1.006858 1.643169 3.515366 3.898938 2.479668 3.250995 3.929040 4.454191 1.978848 4.682371 2.462709 3.839330 4.898485 5.723070 3.815708 4.854546 5.235489 6.028358 2.759199 2.922181 5.761920 5.936758 6.632666 4.315133 5.870544 5.877842 7.107357 0.000000 1.662921 4.180760 1.007761 6.458781 3.825188 2.497179 4.881671 3.942428 2.443877 4.898488 4.604348 1.960606 6.229399 4.696063 5.985435 6.677243 3.224894 4.411620 5.294159 5.117096 5.940817 7.065390 5.775982 6.692451 7.766805 3.563344 5.363241 2.562003 0.000000 3.641867 2.661263 5.707552 3.174102 4.824055 5.953503 6.234264 7.136529 4.691260 7.217851 4.052991 6.373271 6.827418 8.410062 4.925322 6.289322 7.751762 8.662646 2.162895 1.104438 8.248986 7.913971 9.306330 4.810636 7.064179 8.233518 9.719854 2.792622 4.719245 0.000000 4.976061 3.341221 7.180095 2.624159 5.759650 7.256475 7.098143 8.347762 5.902878 8.243413 4.674493 7.799389 7.432203 9.689859 5.190956 6.627075 9.196126 10.048658 2.141837 1.099140 9.222954 8.514912 10.531179 4.741319 7.217837 9.717929 11.125183 4.020738 6.173853 1.797117 0.000000 3.623205 2.652021 5.689397 3.181957 4.816807 5.941871 6.229798 7.128186 4.679156 7.212351 4.048161 6.358910 6.826152 8.401662 4.925052 6.289916 7.738663 8.652147 2.163871 1.104297 8.244941 7.913441 9.299539 4.812617 7.066715 8.219188 9.709639 2.772150 4.699336 1.784559 1.797644 0.000000 C16H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,18,16,14,13,17,15,10,19,8,7,12,11,6,5,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5s6;s7s8;s2s5;s3s6;s7;s8;s11;s13s15;s12;s14s17;s2s4;s19;s10;s13;s14;s15;s16;s17;s18;s1;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6047043 0.2397634 0.1718772 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= 10440 NPrTT= 54412 LenC2= 9239 LenP2D= 30258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.296393558677 -916.395195872628 -0.098802313951 -916.453147731482 -0.057951858854 -916.050299986306 0.402847745176 -916.652651975859 -0.602351989553 -916.671437728890 -0.018785753031 -916.675960947455 -0.004523218565 -916.676128678372 -0.000167730917 -916.676163349711 -0.000034671339 -916.676179703192 -0.000016353481 -916.676322700044 -0.000142996852 -916.676321894540 0.000000805504 -916.676323083158 -0.000001188618 -916.676323111216 -0.000000028057 -916.676323164435 -0.000000053220 -916.676323166556 -0.000000002121 -916.676323166728 -0.000000000172 -916.676323166804 -0.000000000075 -916.676323166787 0.000000000017 -916.676323167 19 9.123256982141e+02 -5.057157656008e+03 1.769151666844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237415. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 1.15D+03 2.15D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 2.92D+02 3.56D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 2.29D+00 1.28D-01. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 1.06D-03 2.93D-03. 81 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 2.28D-07 4.34D-05. 19 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 2.85D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 1.20D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.626 -19.037 233.896 0.160 0.041 76.472 694.495 -49.466 571.997 0.586 0.414 116.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2477.400S 2017-10-16T21:19:29.000+02:00 -18.85724 -18.80829 -18.80092 -18.76870 -10.07314 -9.99661 -9.98841 -9.96653 -9.93938 -9.93930 -9.93163 -9.92690 -9.92400 -9.92044 -9.92020 -9.91721 -9.90658 -9.90636 -9.89712 -9.89478 -1.04693 -0.99426 -0.97627 -0.95132 -0.81222 -0.78105 -0.73994 -0.73257 -0.70849 -0.68836 -0.68126 -0.64249 -0.61615 -0.58987 -0.58388 -0.55173 -0.53107 -0.50613 -0.49427 -0.48162 -0.46900 -0.46196 -0.45513 -0.44999 -0.42686 -0.42316 -0.41645 -0.40005 -0.39708 -0.39329 -0.38595 -0.37984 -0.37796 -0.36627 -0.35037 -0.34878 -0.34677 -0.33311 -0.32725 -0.32512 -0.32067 -0.31040 -0.29822 -0.27432 -0.26385 -0.26061 -0.24958 -0.22905 -0.21048 -0.16438 -0.09848 -0.07762 -0.05293 -0.02816 0.00588 0.01604 0.01698 0.05626 0.07548 0.09030 0.09343 0.10484 0.10857 0.11177 0.12419 0.12443 0.14348 0.14393 0.14521 0.14809 0.15105 0.15407 0.16813 0.17366 0.19764 0.19958 0.20388 0.21328 0.21578 0.21813 0.22237 0.23651 0.24343 0.24426 0.24891 0.25661 0.26548 0.26977 0.27966 0.28291 0.29287 0.29903 0.30474 0.31599 0.32163 0.33630 0.33943 0.34789 0.35196 0.35833 0.36037 0.36067 0.36878 0.37025 0.37424 0.38089 0.38292 0.39019 0.39468 0.39593 0.40272 0.41462 0.42139 0.42615 0.43832 0.43937 0.46802 0.47483 0.48406 0.48620 0.49139 0.50405 0.50735 0.52005 0.52906 0.55002 0.56514 0.57100 0.57219 0.59536 0.60653 0.61238 0.62290 0.64074 0.65334 0.66978 0.67698 0.68566 0.69473 0.71819 0.72141 0.73712 0.75487 0.78429 0.78801 0.81630 0.82761 0.83614 0.85044 0.88967 0.89850 0.92659 0.94534 0.95516 0.97969 0.98904 1.00088 1.00862 1.02124 1.02405 1.04067 1.04757 1.06031 1.06649 1.11369 1.14490 1.15155 1.16703 1.18072 1.20624 1.20970 1.22087 1.24433 1.27481 1.30173 1.31437 1.33633 1.38771 1.42932 1.45126 1.63259 1.65571 1.72405 1.76179 22.23052 22.33817 22.45234 22.50913 22.55773 22.56998 22.58018 22.61099 22.61717 22.65373 22.68693 22.71563 22.75173 22.77302 22.77454 22.80125 41.46850 41.48449 41.52191 41.55275 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O 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 H H -0.559578 -0.418960 -0.422744 -0.194107 -0.021804 0.013965 0.528662 0.540772 0.122956 -0.805958 0.345970 0.129335 -0.479210 -0.501149 -0.364170 -0.229969 -0.384596 -0.201875 0.289096 -0.767304 0.248940 0.249467 0.244961 0.300159 0.233776 0.251705 0.226458 0.435797 0.407066 0.257962 0.267124 0.257256 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 19 20 O O O O C C C C C C C C C C C C C C C C -0.123781 -0.418960 -0.015678 -0.194107 -0.021804 0.013965 0.528662 0.540772 0.122956 -0.557018 0.345970 0.129335 -0.229742 -0.256188 -0.064012 0.003807 -0.132892 0.024582 0.289096 0.015038 0.00000 -9.67109417e-01 1.30958998e-01 2.64120090e-03 3.26626469e+02 -1.90366333e+01 2.33895507e+02 1.60055130e-01 4.13974800e-02 7.64722008e+01 -3.8863 -0.0008 -0.0007 -0.0005 4.9743 8.1883 27.4980 47.8871 82.0051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4254 47.8866 82.0031 85.3783 99.3084 110.6495 140.1123 203.8106 226.4088 248.0250 252.6175 298.6204 304.0507 331.2833 353.3363 419.8460 425.2025 475.5598 485.5936 495.0121 499.0695 523.3797 545.3758 569.1627 583.6215 584.6421 602.0861 619.7071 636.3495 679.5106 723.1625 739.7765 749.0414 750.9718 768.6552 782.3033 795.3782 810.0559 836.3116 869.3864 900.3960 901.2854 929.5645 972.4862 982.0539 983.6323 1013.0500 1032.6334 1037.9862 1049.8031 1066.1505 1099.3062 1142.7247 1173.7466 1176.1193 1191.8124 1218.5816 1232.2437 1296.2387 1313.5793 1340.4365 1354.2270 1383.8514 1387.6512 1412.3149 1428.9583 1437.4485 1444.0180 1451.0875 1458.1363 1459.3126 1495.8966 1561.4617 1573.6773 1595.1950 1627.8251 1645.8235 1687.8602 3003.2343 3090.2104 3130.8285 3132.9597 3135.4396 3143.7007 3152.7118 3161.6314 3176.5433 3212.3785 3220.7723 3253.1848 8.1756 3.5404 3.7341 1.5507 2.9827 4.8176 6.9423 4.3852 6.3082 5.1657 7.7256 4.9837 4.6231 4.3692 5.8416 5.6004 8.0054 5.5519 4.4670 3.6815 6.1030 6.2201 3.1807 7.2756 4.9599 4.8260 3.8629 3.7407 6.3511 6.2105 1.9096 1.2821 6.5014 1.1088 1.3300 6.4569 2.4358 1.7485 7.3852 1.4684 5.5463 1.5083 1.6357 1.3410 1.3708 2.3160 4.9513 3.4859 1.6245 5.7692 1.9569 2.5317 3.0496 1.5356 1.1730 1.3881 1.7774 1.7301 1.9454 2.4967 3.1025 4.7849 1.5550 1.3784 3.3709 4.6182 2.5168 2.7372 2.3152 1.1973 1.0483 2.5592 4.5643 7.2495 4.7224 6.8421 4.8451 10.1468 1.0377 1.0980 1.0867 1.0896 1.0886 1.0998 1.0952 1.0970 1.0960 1.0674 1.0935 1.0650 0.0036 0.0048 0.0148 0.0067 0.0173 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