Gaussian 09 GINC-KIMIK2026 CBGUSER 000296279 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:13,14,16,10,11,15,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.2,12.3,14.1,15.1/rA:39OO1N1CCCCCC3CCC2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s2s4;s7;s8;s3s4;s10;s11;s1;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32243.inp" -scrdir="/scratch/" chk=000296279.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 000296279 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 16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R35 R36 R37 R38 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 9 15 9 12 5 6 9 12 7 17 18 8 19 20 10 21 22 11 23 24 13 25 26 14 27 28 29 30 31 32 33 34 16 35 36 37 38 39 1.3713 1.4739 1.206 1.154 1.5502 1.5502 1.5398 1.4696 1.533 1.111 1.1083 1.533 1.1083 1.111 1.5354 1.109 1.108 1.5354 1.108 1.109 1.5265 1.1078 1.108 1.5265 1.108 1.1078 1.0959 1.0967 1.0962 1.0967 1.0959 1.0962 1.5124 1.1036 1.1036 1.0988 1.0988 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 5 5 5 6 6 9 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 10 10 21 6 6 6 11 11 23 1 1 2 7 7 7 13 13 25 8 8 8 14 14 27 10 10 10 29 29 30 11 11 11 32 32 33 1 1 1 16 16 35 15 15 15 37 37 38 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 9 12 9 12 12 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 2 4 4 13 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 116.6125 110.2147 109.0037 109.6414 109.0014 109.6412 109.3181 113.1838 108.4602 109.1676 109.8015 109.7952 106.1844 113.1836 109.1676 108.46 109.7947 109.8032 106.1836 111.0734 110.3949 110.4514 109.6202 109.6689 105.4815 111.0734 110.4529 110.3937 109.6705 109.6197 105.4801 122.0437 108.9329 129.0235 111.4458 109.9911 109.9583 109.7001 109.6341 105.9631 111.4455 109.9573 109.9926 109.6338 109.7007 105.9625 111.2136 111.6605 111.738 107.3363 107.4111 107.2376 111.6596 111.2138 111.7388 107.3376 107.2371 107.4102 103.7074 107.5554 107.5595 113.755 113.755 109.9556 111.5073 111.5074 111.1416 106.7062 107.8835 107.8835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 3 3 12 12 4 4 13 13 -1 -2 179.9373 estimate D2E/DX2|estimate D2E/DX2 181.6937 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 9 9 9 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 6 6 12 12 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 1 35 35 35 36 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 4 16 35 36 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 2 1 2 1 2 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 0.0017 -179.9964 -179.9682 59.2311 -59.1654 178.6413 -59.2534 56.0326 -61.7695 60.3359 175.6218 57.8617 179.967 -64.7471 -178.6277 -56.0198 59.265 61.7817 -175.6104 -60.3256 -57.8479 64.7599 -179.9552 -60.1565 119.8456 60.1825 -119.8155 -179.9878 0.0142 178.1503 -60.0345 56.2345 56.7974 178.6127 -65.1183 -59.5904 62.2249 178.4939 -178.1223 -56.2036 60.0639 59.6189 -178.4623 -62.1948 -56.7686 65.1502 -178.5824 179.5999 -58.5095 57.8154 57.3339 179.2246 -64.4505 -58.0296 63.8611 -179.814 -179.6152 -57.832 58.4926 58.0113 179.7946 -63.8809 -57.3511 64.4321 -179.2433 -179.8798 -60.0069 60.0996 58.0613 177.9342 -61.9592 -57.9078 61.9651 -177.9283 60.0638 179.9378 -60.0422 -61.9067 57.9674 177.9874 -177.8752 -58.0012 62.0188 59.5867 -59.5822 -179.9978 176.1098 56.941 -63.4747 -56.9413 -176.1102 63.4742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9209 LenP2D= 29444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.33D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00231 0.00267 0.00298 0.00308 0.00329 0.00377 0.00415 0.00455 0.00569 0.00622 0.00708 0.02070 0.03310 0.03488 0.03513 0.03521 0.03526 0.03536 0.04622 0.04745 0.04791 0.04800 0.04821 0.04822 0.05159 0.05365 0.05496 0.05499 0.05536 0.05558 0.05560 0.05652 0.05840 0.05984 0.06854 0.07404 0.08075 0.08227 0.08238 0.08347 0.08355 0.08544 0.08657 0.11130 0.12096 0.12127 0.12211 0.12213 0.12411 0.12429 0.13489 0.15694 0.15968 0.15991 0.16000 0.16000 0.16000 0.16001 0.16002 0.16081 0.17484 0.19073 0.21563 0.21802 0.21894 0.21899 0.21920 0.22202 0.22766 0.23927 0.25105 0.25635 0.26900 0.27540 0.28211 0.28934 0.28958 0.29146 0.29493 0.29746 0.30571 0.31836 0.32489 0.32581 0.32717 0.32771 0.32778 0.32784 0.32810 0.32815 0.32819 0.32836 0.32838 0.32997 0.33278 0.33306 0.33809 0.33882 0.34022 0.34050 0.34071 0.34104 0.34141 0.34164 0.34409 0.35317 0.36910 0.51001 0.90776 1.23372 RFO step: Lambda=-2.39831723D-08. 1 2 0.00085185 0.00000061 0.00000045 0.00000006 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 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63452 2.83211 2.35854 2.25285 2.97093 2.97029 2.92442 2.79930 2.91585 2.09020 2.09334 2.91575 2.09334 2.09012 2.92136 2.09379 2.09614 2.92136 2.09627 2.09374 2.91706 2.09656 2.09605 2.91712 2.09608 2.09644 2.08873 2.08998 2.09059 2.08998 2.08872 2.09062 2.88052 2.08790 2.08802 2.08513 2.08506 2.08852 2.02264 1.91350 1.91417 1.90834 1.91741 1.90840 1.90192 2.00489 1.86850 1.87666 1.91958 1.91242 1.87713 2.00409 1.87702 1.86851 1.91299 1.91925 1.87737 1.95557 1.91682 1.91923 1.90796 1.90362 1.85801 1.95625 1.91800 1.91743 1.90308 1.90793 1.85850 2.15445 1.91418 2.21456 1.96651 1.90860 1.90539 1.91268 1.91127 1.85611 1.96633 1.90580 1.90826 1.91089 1.91305 1.85625 1.94477 1.93668 1.93818 1.88204 1.88176 1.87770 1.93638 1.94487 1.93830 1.88214 1.87774 1.88170 1.86438 1.88698 1.88633 1.96821 1.96785 1.88690 1.93856 1.93802 1.91349 1.89316 1.88965 1.88961 3.13818 3.20697 -0.00053 3.13915 3.12265 0.99993 -1.03860 -3.13176 -0.99496 1.01775 -1.02507 1.11173 3.12445 1.05942 -3.08697 -1.07425 3.12818 -1.02085 0.99233 1.02346 -3.12558 -1.11240 -1.06303 1.07112 3.08430 -1.06745 2.07216 1.03687 -2.10671 3.12732 -0.01627 -3.11129 -0.98732 1.05175 1.06288 -3.09634 -1.05727 -0.99706 1.12692 -3.11720 3.12359 -1.04053 0.99876 1.00900 3.12806 -1.11583 -1.05138 1.06768 3.10698 -3.13585 -1.00428 1.01984 1.01829 -3.13332 -1.10921 -1.00676 1.12481 -3.13425 3.13637 -1.01964 1.00469 1.00876 3.13594 -1.12292 -1.01656 1.11062 3.13495 -3.13906 -1.04160 1.04600 1.01485 3.11231 -1.08328 -1.01490 1.08256 -3.11302 1.03904 3.13650 -1.04849 -1.08525 1.01220 3.11040 -3.11517 -1.01771 1.08049 1.05142 -1.05687 3.13906 3.12195 1.01367 -1.07359 -1.01811 -3.12639 1.06954 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00005 0.00006 0.00007 0.00010 0.00010 0.00011 0.00005 0.00006 0.00007 0.00003 0.00003 0.00004 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00010 -0.00011 -0.00010 0.00024 0.00023 0.00024 0.00024 0.00022 0.00024 0.00023 0.00022 0.00023 -0.00022 -0.00023 -0.00023 -0.00021 -0.00022 -0.00022 -0.00022 -0.00023 -0.00023 -0.00030 -0.00025 -0.00028 -0.00029 -0.00024 -0.00026 -0.00020 -0.00015 -0.00017 2.63448 2.83214 2.35855 2.25286 2.97102 2.97028 2.92441 2.79924 2.91583 2.09020 2.09334 2.91573 2.09334 2.09012 2.92136 2.09379 2.09614 2.92136 2.09628 2.09375 2.91705 2.09657 2.09606 2.91712 2.09609 2.09644 2.08875 2.09000 2.09060 2.09000 2.08874 2.09063 2.88051 2.08788 2.08802 2.08515 2.08508 2.08851 2.02265 1.91342 1.91408 1.90832 1.91754 1.90839 1.90199 2.00488 1.86848 1.87662 1.91961 1.91243 1.87714 2.00405 1.87700 1.86853 1.91301 1.91925 1.87740 1.95556 1.91682 1.91925 1.90795 1.90365 1.85800 1.95626 1.91798 1.91744 1.90310 1.90791 1.85852 2.15448 1.91417 2.21453 1.96650 1.90861 1.90538 1.91268 1.91127 1.85611 1.96631 1.90580 1.90827 1.91090 1.91305 1.85625 1.94476 1.93668 1.93819 1.88203 1.88176 1.87770 1.93638 1.94487 1.93830 1.88213 1.87775 1.88170 1.86429 1.88702 1.88630 1.96825 1.96783 1.88696 1.93854 1.93798 1.91353 1.89315 1.88966 1.88963 3.13836 3.20695 0.00030 3.13825 3.12119 0.99844 -1.04016 -3.13200 -0.99518 1.01752 -1.02526 1.11156 3.12427 1.05924 -3.08712 -1.07441 3.12833 -1.02072 0.99249 1.02368 -3.12537 -1.11216 -1.06296 1.07117 3.08438 -1.06674 2.07105 1.03751 -2.10789 3.12806 -0.01733 -3.11139 -0.98744 1.05162 1.06278 -3.09646 -1.05739 -0.99719 1.12675 -3.11737 3.12364 -1.04048 0.99883 1.00910 3.12816 -1.11571 -1.05132 1.06774 3.10705 -3.13582 -1.00424 1.01988 1.01834 -3.13327 -1.10914 -1.00669 1.12488 -3.13418 3.13627 -1.01974 1.00460 1.00867 3.13585 -1.12300 -1.01666 1.11052 3.13485 -3.13882 -1.04137 1.04624 1.01509 3.11253 -1.08304 -1.01467 1.08278 -3.11279 1.03882 3.13627 -1.04872 -1.08546 1.01198 3.11018 -3.11539 -1.01794 1.08026 1.05112 -1.05712 3.13879 3.12166 1.01343 -1.07385 -1.01830 -3.12654 1.06937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.005264 0.000852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.066895e-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 R35 R36 R37 R38 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 9 15 9 12 5 6 9 12 7 17 18 8 19 20 10 21 22 11 23 24 13 25 26 14 27 28 29 30 31 32 33 34 16 35 36 37 38 39 1.3941 1.4987 1.2481 1.1922 1.5721 1.5718 1.5475 1.4813 1.543 1.1061 1.1077 1.5429 1.1077 1.106 1.5459 1.108 1.1092 1.5459 1.1093 1.108 1.5436 1.1095 1.1092 1.5437 1.1092 1.1094 1.1053 1.106 1.1063 1.106 1.1053 1.1063 1.5243 1.1049 1.1049 1.1034 1.1034 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 5 5 5 6 6 9 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 10 10 21 6 6 6 11 11 23 1 1 2 7 7 7 13 13 25 8 8 8 14 14 27 10 10 10 29 29 30 11 11 11 32 32 33 1 1 1 16 16 35 15 15 15 37 37 38 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 9 12 9 12 12 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 2 4 4 13 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 115.889 109.6353 109.6738 109.34 109.8597 109.3432 108.9719 114.8717 107.057 107.5246 109.984 109.5733 107.5515 114.8261 107.5454 107.0576 109.6061 109.9647 107.5656 112.0459 109.8259 109.9639 109.3178 109.0696 106.456 112.085 109.8936 109.8607 109.0387 109.3165 106.4839 123.4406 109.6743 126.885 112.6728 109.3548 109.1707 109.5883 109.5077 106.3471 112.6622 109.1941 109.3354 109.4861 109.6096 106.3552 111.427 110.9635 111.0495 107.8327 107.8168 107.584 110.9463 111.4329 111.0562 107.8386 107.5866 107.8133 106.8209 108.1161 108.0786 112.7699 112.7495 108.1116 111.0713 111.0402 109.6348 108.4704 108.2691 108.2668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 3 12 4 13 -1 179.8043 -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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 9 9 9 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 6 6 12 12 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 1 35 35 35 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 9 9 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 4 16 35 36 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 2 1 2 1 2 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 -0.0306 179.8602 178.9146 57.2917 -59.5076 -179.4368 -57.0072 58.3129 -58.732 63.6976 179.0176 60.7002 -176.8702 -61.5502 179.2318 -58.4905 56.8564 58.6398 -179.0824 -63.7356 -60.9072 61.3706 176.7175 -61.1602 118.7259 59.4085 -120.7054 179.182 -0.9319 -178.264 -56.5694 60.2607 60.8983 -177.4071 -60.5769 -57.1271 64.5675 -178.6024 178.9686 -59.6182 57.225 57.8115 179.2247 -63.9321 -60.2394 61.1738 178.017 -179.671 -57.5408 58.4326 58.3435 -179.5263 -63.5529 -57.6831 64.4471 -179.5796 179.7008 -58.4208 57.5645 57.7975 179.6759 -64.3387 -58.2444 63.634 179.6193 -179.855 -59.6793 59.9312 58.1466 178.3223 -62.0672 -58.1493 62.0264 -178.3631 59.5327 179.7081 -60.074 -62.1804 57.995 178.2129 -178.4858 -58.3104 61.9074 60.2419 -60.5539 179.8552 178.8746 58.0788 -61.5122 -58.3332 -179.129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 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2.465711 4.460659 4.466135 0.000000 5.751692 5.874078 5.923271 5.196406 3.943004 6.495973 2.571460 7.809310 5.476468 1.543642 9.057691 5.453300 0.000000 5.710698 5.902944 5.930355 5.195396 6.495988 3.943267 7.809355 2.571327 5.474031 9.057113 1.543674 5.457647 10.370981 0.000000 1.498690 2.753431 5.964665 3.804351 4.306028 4.298571 4.643565 4.624952 2.452390 5.709379 5.677788 4.917034 6.499360 6.462993 0.000000 2.427289 4.241911 7.232394 4.814951 5.048117 5.016201 5.497399 5.432769 3.722398 6.283549 6.189471 6.111755 7.127283 7.017003 1.524303 0.000000 2.580825 3.926498 4.518946 2.171451 1.106085 2.735761 2.184223 4.187565 2.778624 2.818018 5.159707 3.423735 4.249954 6.579513 3.917735 4.352444 0.000000 3.908270 4.466125 3.529753 2.178890 1.107749 2.754699 2.180187 4.211960 3.493753 2.782253 5.177063 2.721197 4.227014 6.602746 5.347251 6.013805 1.785922 0.000000 3.899114 4.477211 3.527386 2.178871 2.756433 1.107748 4.212480 2.180560 3.495770 5.174152 2.788872 2.719786 6.600307 4.231590 5.342327 5.989440 3.039119 2.477421 0.000000 2.567085 3.940879 4.518290 2.171134 2.734400 1.106042 4.187875 2.183895 2.782162 5.161120 2.813095 3.423438 6.581461 4.246771 3.911807 4.318945 2.435100 3.034594 1.786048 0.000000 4.238810 3.750140 3.138727 2.852932 2.183616 4.297337 1.107986 5.402078 3.411533 2.179620 6.762620 2.706320 2.801112 7.947943 5.293045 6.327812 3.099512 2.546578 4.437148 4.752663 0.000000 3.103313 3.160530 4.257230 2.884041 2.186317 4.311233 1.109228 5.421022 2.735428 2.177323 6.779825 3.451277 2.792490 7.966290 3.892547 4.808522 2.528140 3.099859 4.787721 4.413591 1.776042 0.000000 3.067471 3.184430 4.250102 2.876836 4.305342 2.185415 5.414648 1.109297 2.730439 6.775590 2.176971 3.444176 7.962053 2.792750 3.867203 4.732744 4.409008 4.782467 3.099614 2.530647 5.630828 5.363955 0.000000 4.221451 3.785902 3.144548 2.857325 4.301361 2.183995 5.407447 1.107961 3.420672 6.764378 2.179582 2.712854 7.951552 2.800115 5.283303 6.276298 4.756267 4.439752 2.543250 3.099701 5.337515 5.644815 1.776401 0.000000 4.540010 5.472954 5.862268 4.272770 2.783541 5.218799 2.181189 6.671605 4.668393 1.109453 7.710350 5.050075 2.182211 9.131146 5.455242 5.768297 2.583872 3.093057 5.326037 5.013924 3.094659 2.535405 6.862176 7.075590 0.000000 5.383593 5.832390 5.108989 4.256429 2.787644 5.215415 2.178602 6.663185 5.095811 1.109183 7.704169 4.575715 2.180969 9.123183 6.529968 7.087489 3.153062 2.548311 5.023091 5.323953 2.529513 3.091568 7.078301 6.838727 1.775918 0.000000 5.352636 5.858902 5.124949 4.260710 5.220563 2.788633 6.669324 2.178917 5.097921 7.707054 1.109200 4.587838 9.127459 2.180731 6.503872 7.004552 5.325630 5.030560 2.555955 3.145564 6.844702 7.087338 3.091577 2.530386 7.780995 7.570688 0.000000 4.495055 5.489268 5.867055 4.269194 5.216388 2.784111 6.668485 2.180886 4.660513 7.708660 1.109386 5.052133 9.129012 2.182464 5.415024 5.660018 5.009314 5.327115 3.102936 2.578407 7.070187 6.860020 2.533915 3.094391 7.578437 7.778934 1.775971 0.000000 6.633776 6.937656 6.895840 6.128942 4.758521 7.327513 3.535157 8.708969 6.473363 2.202531 9.882372 6.434675 1.105309 11.248952 7.368133 7.845060 4.941187 4.907107 7.349807 7.337192 3.816145 3.809911 8.905209 8.892321 2.528950 2.527589 9.894229 9.897437 0.000000 6.224595 5.952078 5.556500 5.354008 4.269594 6.731536 2.835721 7.956561 5.708298 2.197180 9.263861 5.304633 1.105971 10.515328 7.010352 7.813842 4.815546 4.458915 6.781655 6.989558 2.612676 3.151811 8.150428 7.944575 3.107930 2.545890 9.293423 9.463130 1.787064 0.000000 5.509276 5.599641 6.260808 5.369079 4.269024 6.736527 2.839150 7.965904 5.329896 2.198512 9.271508 5.722508 1.106292 10.524660 6.017977 6.635650 4.464097 4.794966 7.012573 6.757678 3.166423 2.606462 7.964600 8.152464 2.548961 3.107996 9.468950 9.300758 1.787143 1.785027 0.000000 6.188479 5.984505 5.564752 5.353849 6.732383 4.268435 7.958095 2.834136 5.708407 9.263078 2.196992 5.309938 10.515861 1.105972 6.979488 7.714645 6.988481 6.784264 4.459835 4.811523 7.942424 8.157780 3.150733 2.609987 9.464985 9.287226 2.546353 3.107969 11.428167 10.544285 10.704236 0.000000 6.590831 6.965414 6.904975 6.128401 7.328202 4.759095 8.709630 3.535103 6.470284 9.882431 2.202630 6.440355 11.249473 1.105304 7.328366 7.725373 7.335375 7.353554 4.913323 4.937171 8.890376 8.908904 3.810541 3.814792 9.899243 9.891619 2.526407 2.530394 12.084015 11.428862 11.438004 1.787128 0.000000 5.465195 5.627272 6.263389 5.366131 6.734423 4.270073 7.963103 2.840203 5.325263 9.269940 2.198635 5.723317 10.523019 1.106306 5.977598 6.516030 6.754326 7.012956 4.799838 4.463782 8.144322 7.965997 2.608008 3.166780 9.303646 9.463845 3.107879 2.548343 11.436640 10.700801 10.560941 1.785067 1.787110 0.000000 2.120510 2.677696 6.011043 4.119700 4.950863 4.467391 5.368905 4.414955 2.694363 6.578369 5.430826 5.054970 7.365338 5.970928 1.104869 2.201790 4.697891 5.947676 5.566972 4.215694 5.868509 4.653381 3.475223 5.001822 6.424898 7.354102 6.365777 5.252553 8.290779 7.771498 6.895432 6.445447 6.858080 5.347743 0.000000 2.120074 2.707504 6.040023 4.126664 4.457538 4.950223 4.414832 5.376319 2.709857 5.429400 6.569633 5.076745 5.976997 7.362875 1.104935 2.201589 4.188487 5.556635 5.945727 4.685368 5.007428 3.480057 4.659959 5.893940 5.246633 6.362033 7.347444 6.398097 6.861097 6.457222 5.356464 7.781152 8.281279 6.892520 1.789033 0.000000 2.682626 4.674946 7.412233 4.904878 4.784836 5.202383 5.131481 5.898392 4.008858 5.672981 6.666216 6.265022 6.493290 7.664077 2.179542 1.103404 3.959350 5.718557 6.061543 4.431648 6.076087 4.478457 5.358918 6.752189 5.020307 6.488756 7.359546 6.101387 7.104343 7.287223 6.011351 8.366245 8.351038 7.282687 3.116335 2.551732 0.000000 2.684752 4.658047 7.390316 4.901328 5.250546 4.747842 5.974771 5.039188 3.999725 6.783843 5.548865 6.249272 7.792759 6.339311 2.179123 1.103367 4.498304 6.102555 5.693407 3.934848 6.805552 5.442681 4.368819 5.990586 6.244734 7.467324 6.381811 4.888592 8.495983 8.476147 7.417817 7.141442 6.942916 5.842005 2.549959 3.115934 1.790624 0.000000 3.399124 4.883364 8.108362 5.805547 6.074658 6.049596 6.390047 6.336482 4.582426 7.150127 7.068000 7.029339 7.850632 7.751487 2.162666 1.105195 5.410345 7.071195 7.051747 5.385418 7.187701 5.595314 5.532715 7.145160 6.627102 8.018832 7.945834 6.532123 8.552242 8.538994 7.242005 8.449868 8.442825 7.133586 2.550979 2.549236 1.789838 1.789781 0.000000 0.5633377 0.2974803 0.2329176 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= 199 199 199 199 199 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9162 LenP2D= 29198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.46D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -712.976394119764 -712.991852768901 -0.015458649137 -713.259905054707 -0.268052285806 -713.096822963164 0.163082091543 -713.382817309379 -0.285994346215 -713.409285830820 -0.026468521441 -713.411168498367 -0.001882667547 -713.411562405665 -0.000393907298 -713.411572194545 -0.000009788879 -713.411445458679 0.000126735866 -713.411445531825 -0.000000073147 -713.411445636224 -0.000000104398 -713.411445742069 -0.000000105845 -713.411445768424 -0.000000026355 -713.411445769020 -0.000000000596 -713.411445769223 -0.000000000204 -713.411445769251 -0.000000000028 -713.411445769242 0.000000000009 -713.411445769 18 7.104184499802e+02 -3.959408090809e+03 1.386289241494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.66777086e-02 1.66318665e+00 -1.55369799e+00 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 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 -0.000074124 0.000995857 -0.017676523 0.000221544 -0.004493436 0.067506170 -0.001718678 -0.072703672 0.046667339 -0.000039773 0.000037440 -0.003164169 -0.004116165 0.001790248 -0.005811865 0.004156865 0.001586946 -0.005803391 -0.000893873 -0.001368879 -0.001093648 0.000825519 -0.001512452 -0.001141606 -0.000412947 -0.006613047 -0.048564495 0.000043236 0.000129660 -0.000660511 -0.000038474 0.000198502 -0.000640735 0.001584152 0.067319154 -0.042206186 -0.006160142 -0.000232958 -0.001303917 0.006066580 -0.000582184 -0.001398516 -0.000020923 0.000271430 -0.001526577 0.000231412 0.008529203 -0.003362781 0.001299883 -0.001830610 0.003162075 0.000735166 -0.001221284 0.001885562 -0.000767535 -0.001196485 0.001854323 -0.001373303 -0.001752338 0.003156674 0.000164360 -0.000162498 -0.001370890 -0.000516427 0.001734426 -0.000745659 0.000597940 0.001689683 -0.000719720 -0.000141773 -0.000107418 -0.001358991 0.000856234 0.001133954 -0.000074728 0.000954945 -0.001041640 0.000147023 -0.000999176 -0.000993351 0.000119352 -0.000832629 0.001185367 -0.000056618 -0.005717996 0.000467076 -0.003459179 0.000477168 -0.005378529 0.002899117 0.000680093 0.005246552 0.003911269 -0.000735196 -0.005336039 0.002912904 0.005701061 0.000161006 -0.003521682 -0.000314759 0.005274595 0.003929715 -0.000972672 0.003166351 0.002453701 0.001172152 0.003124461 0.002424519 -0.003959891 -0.000998853 0.000050665 0.003900116 -0.001229681 0.000032245 0.000138029 0.004713441 0.002549738 0.072703672 0.013642418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.421905406651 -713.421909496025 -0.000004089374 -713.421909478718 0.000000017307 -713.421909502712 -0.000000023994 -713.421909506031 -0.000000003319 -713.421909506271 -0.000000000240 -713.421909506306 -0.000000000035 -713.421909506320 -0.000000000014 -713.421909506 8 7.096692190773e+02 -3.924588034210e+03 1.369372418281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13240 0.85926 0.94904 0.90911 1.25489 0.97416 1.18530 0.46793 0.15396 0.39141 1.13254 0.85911 0.97864 0.85568 1.00513 1.31500 1.05313 0.36658 0.43310 0.20145 1.16044 0.82961 0.95342 0.75327 0.82402 0.99578 0.88830 0.22507 0.17856 0.19937 1.17434 0.81379 0.72627 0.58972 0.90921 0.82264 0.86926 -0.05295 -0.01910 -0.07114 1.17432 0.81411 0.72235 0.68008 0.83693 0.94162 0.86978 0.03330 0.22521 0.14301 1.17432 0.81411 0.72231 0.68013 0.83766 0.94199 0.86896 0.03394 0.22338 0.14312 1.17428 0.81419 0.72152 0.64025 0.85081 0.92693 0.88536 0.03283 0.19105 0.13111 1.17428 0.81419 0.72157 0.64006 0.85080 0.92689 0.88530 0.03291 0.19051 0.13152 1.17463 0.81381 0.80052 0.29203 0.72308 0.84916 0.86024 0.20615 0.07445 0.05038 1.17430 0.81428 0.72337 0.61411 0.85316 0.91826 0.87948 0.04079 0.19371 0.14291 1.17430 0.81428 0.72338 0.61416 0.85333 0.91827 0.87932 0.04063 0.19384 0.14305 1.17463 0.81360 0.78083 0.37150 0.77705 0.89824 0.83111 0.23944 0.16970 0.18451 1.17426 0.81436 0.72454 0.68754 0.87841 0.91899 0.90389 0.16108 0.23404 0.20240 1.17426 0.81436 0.72454 0.68753 0.87781 0.91907 0.90438 0.16013 0.23415 0.20329 1.17445 0.81421 0.75101 0.60359 0.98055 0.70515 0.88706 0.19481 0.01835 0.09215 1.17421 0.81437 0.72604 0.68309 0.93611 0.89097 0.89496 0.22739 0.16001 0.16523 0.51058 0.26375 0.51169 0.27454 0.51171 0.27468 0.51050 0.26394 0.51191 0.26146 0.51403 0.28488 0.51404 0.28521 0.51197 0.26171 0.51412 0.29205 0.51384 0.28664 0.51383 0.28668 0.51414 0.29190 0.51128 0.27162 0.51046 0.27165 0.51082 0.27847 0.51047 0.27174 0.51128 0.27157 0.51082 0.27852 0.51260 0.25519 0.51279 0.25597 0.50863 0.26150 0.50864 0.26154 0.50675 0.27646 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N 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 H H H H H H H H H H H -0.277459 -0.200359 -0.007829 0.237956 -0.440709 -0.439895 -0.368320 -0.368050 0.155542 -0.354369 -0.354568 -0.240610 -0.699516 -0.699513 -0.221331 -0.672374 0.225672 0.213775 0.213607 0.225557 0.226623 0.201088 0.200747 0.226328 0.193835 0.199519 0.199487 0.193964 0.217098 0.217884 0.210709 0.217788 0.217142 0.210656 0.232215 0.231237 0.229866 0.229823 0.216784 0.00000 4.59727159e-02 1.72706115e+00 -1.60184650e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1169 4.3898 -4.0715 5.9884 -93.3217 -98.2311 -108.2424 -0.0245 0.2673 8.6175 6.6100 1.7006 -8.3106 -0.0245 0.2673 8.6175 -0.8323 65.1819 -6.9568 2.3083 -8.7937 2.2191 0.2689 3.0036 -7.1490 -0.0872 -4389.6696 -1902.7739 -723.9872 21.9062 11.0338 21.4965 75.2022 11.5727 -17.9840 -1039.6859 -833.5464 -458.1435 -5.0874 6.2003 6.0876 0 -713.4219095 4.597E-9 9.735E-6 4.9143915,1.2643674,-6.1787589,-0.0182139,0.1987206,6.406892 C01 [X(C13H23N1O2)] 0.0459727 1.7270611 -1.6018465 @ -0.000042976 -0.000015633 0.000003069 -0.000023899 -0.000003488 -0.000010011 0.000001292 -0.000018330 0.000002854 0.000024329 -0.000019234 -0.000011915 -0.000017945 0.000007580 0.000001232 -0.000012997 0.000002978 0.000003667 0.000002592 0.000004445 -0.000007309 0.000000555 0.000003428 -0.000004735 0.000062651 0.000017005 0.000009561 -0.000001620 -0.000000293 0.000002762 0.000001917 0.000000497 0.000005060 -0.000004388 0.000024032 0.000000170 0.000002827 0.000001455 -0.000002705 -0.000002981 0.000002498 -0.000002795 0.000019431 -0.000004310 0.000017346 0.000001669 0.000013612 -0.000003477 0.000001519 -0.000000171 -0.000001388 0.000001636 -0.000000820 -0.000001445 -0.000001843 -0.000001554 0.000000267 0.000001822 -0.000001541 0.000000508 0.000000570 0.000000084 0.000000136 -0.000001757 -0.000004347 0.000002757 -0.000000688 -0.000001744 0.000000286 0.000000923 -0.000000676 -0.000000597 -0.000000484 0.000000506 0.000000973 0.000000910 0.000001637 -0.000002523 -0.000000380 0.000002190 -0.000002591 0.000000365 0.000001280 0.000000430 -0.000000788 -0.000001529 0.000001177 0.000000178 0.000000737 -0.000000803 -0.000001246 -0.000002465 -0.000001216 0.000000771 0.000001595 -0.000000915 0.000001172 -0.000000279 0.000001147 0.000000784 -0.000001351 -0.000001298 -0.000007214 -0.000003228 0.000001481 -0.000003755 0.000003314 -0.000005421 0.000001360 -0.000003711 0.000001375 -0.000001161 -0.000002319 0.000004865 -0.000003156 -0.000001848 0.000000021 202.1445999999999 AuxInfo=1/0/N:13,14,16,10,11,15,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.2,12.3,14.1,15.1/rA:39OO1N1CCCCCC3CCC2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s2s4;s7;s8;s3s4;s10;s11;s1;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000296279 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:13,14,16,10,11,15,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.2,12.3,14.1,15.1/rA:39OO1N1CCCCCC3CCC2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s2s4;s7;s8;s3s4;s10;s11;s1;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-482.inp" -scrdir="/scratch/" chk=000296279-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 000296279 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 16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000032 0.126595 0.027708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040204e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.1244554481 206 476 206 62 62 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:13,14,16,10,11,15,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.2,12.3,14.1,15.1/rA:39OO1N1CCCCCC3CCC2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s2s4;s7;s8;s3s4;s10;s11;s1;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327880 0.000000 4.825585 3.567770 0.000000 2.406486 2.504226 2.672195 0.000000 2.919428 3.548871 3.505022 1.572146 0.000000 2.905244 3.563925 3.504398 1.571810 2.569625 0.000000 3.568490 3.688216 3.807609 2.625461 1.543002 3.981777 0.000000 3.540927 3.715124 3.808661 2.624462 3.981381 1.542947 5.242868 0.000000 1.394127 1.248084 3.527152 1.547537 2.550430 2.553065 3.079727 3.081407 0.000000 4.716882 5.176707 5.112802 3.990816 2.561522 5.127862 1.545917 6.530824 4.511048 0.000000 4.679240 5.201361 5.120842 3.990593 5.128558 2.562063 6.531686 1.545915 4.509038 7.680436 0.000000 3.688586 2.807319 1.192155 1.481325 2.491681 2.491452 3.058022 3.058905 2.465712 4.460659 4.466136 0.000000 5.751692 5.874079 5.923271 5.196406 3.943004 6.495973 2.571460 7.809310 5.476469 1.543642 9.057691 5.453300 0.000000 5.710697 5.902943 5.930355 5.195396 6.495988 3.943267 7.809355 2.571326 5.474031 9.057113 1.543674 5.457648 10.370981 0.000000 1.498690 2.753431 5.964665 3.804351 4.306028 4.298571 4.643566 4.624952 2.452390 5.709379 5.677787 4.917034 6.499361 6.462992 0.000000 2.427289 4.241911 7.232394 4.814950 5.048117 5.016202 5.497400 5.432770 3.722397 6.283549 6.189471 6.111755 7.127282 7.017003 1.524303 0.000000 2.580826 3.926498 4.518946 2.171451 1.106085 2.735761 2.184223 4.187565 2.778624 2.818018 5.159707 3.423736 4.249954 6.579513 3.917735 4.352444 0.000000 3.908269 4.466125 3.529753 2.178889 1.107749 2.754699 2.180186 4.211960 3.493753 2.782253 5.177063 2.721197 4.227014 6.602745 5.347251 6.013805 1.785922 0.000000 3.899114 4.477211 3.527385 2.178871 2.756433 1.107747 4.212479 2.180559 3.495770 5.174152 2.788872 2.719786 6.600306 4.231590 5.342327 5.989440 3.039119 2.477421 0.000000 2.567084 3.940879 4.518291 2.171134 2.734401 1.106042 4.187875 2.183895 2.782162 5.161120 2.813095 3.423439 6.581462 4.246771 3.911807 4.318945 2.435100 3.034594 1.786048 0.000000 4.238810 3.750141 3.138727 2.852932 2.183615 4.297337 1.107986 5.402078 3.411533 2.179620 6.762620 2.706320 2.801112 7.947942 5.293045 6.327812 3.099512 2.546578 4.437147 4.752663 0.000000 3.103313 3.160531 4.257230 2.884041 2.186317 4.311234 1.109228 5.421023 2.735429 2.177323 6.779825 3.451278 2.792490 7.966290 3.892547 4.808522 2.528141 3.099859 4.787721 4.413591 1.776042 0.000000 3.067471 3.184430 4.250102 2.876837 4.305342 2.185415 5.414648 1.109297 2.730439 6.775589 2.176971 3.444176 7.962053 2.792749 3.867202 4.732744 4.409008 4.782466 3.099614 2.530647 5.630828 5.363955 0.000000 4.221451 3.785902 3.144548 2.857326 4.301362 2.183995 5.407447 1.107961 3.420673 6.764378 2.179583 2.712855 7.951553 2.800115 5.283303 6.276299 4.756267 4.439752 2.543251 3.099702 5.337515 5.644816 1.776400 0.000000 4.540010 5.472954 5.862268 4.272769 2.783541 5.218799 2.181189 6.671605 4.668393 1.109453 7.710350 5.050075 2.182211 9.131146 5.455242 5.768297 2.583872 3.093057 5.326036 5.013925 3.094658 2.535406 6.862176 7.075590 0.000000 5.383594 5.832391 5.108989 4.256429 2.787644 5.215415 2.178602 6.663185 5.095812 1.109183 7.704169 4.575715 2.180970 9.123183 6.529968 7.087489 3.153063 2.548311 5.023090 5.323954 2.529513 3.091569 7.078301 6.838728 1.775918 0.000000 5.352636 5.858902 5.124950 4.260711 5.220563 2.788633 6.669324 2.178917 5.097921 7.707054 1.109200 4.587838 9.127459 2.180732 6.503872 7.004553 5.325630 5.030560 2.555955 3.145564 6.844702 7.087338 3.091577 2.530387 7.780995 7.570688 0.000000 4.495055 5.489268 5.867056 4.269195 5.216389 2.784112 6.668485 2.180886 4.660513 7.708660 1.109386 5.052134 9.129013 2.182464 5.415024 5.660019 5.009314 5.327115 3.102937 2.578407 7.070187 6.860020 2.533915 3.094391 7.578437 7.778935 1.775972 0.000000 6.633777 6.937656 6.895839 6.128941 4.758522 7.327513 3.535157 8.708969 6.473364 2.202531 9.882373 6.434675 1.105309 11.248951 7.368133 7.845060 4.941187 4.907107 7.349806 7.337193 3.816145 3.809911 8.905209 8.892321 2.528951 2.527589 9.894229 9.897437 0.000000 6.224595 5.952079 5.556499 5.354007 4.269593 6.731535 2.835720 7.956560 5.708298 2.197180 9.263861 5.304632 1.105970 10.515327 7.010352 7.813841 4.815546 4.458915 6.781654 6.989558 2.612675 3.151810 8.150428 7.944575 3.107929 2.545890 9.293423 9.463130 1.787064 0.000000 5.509276 5.599642 6.260808 5.369079 4.269024 6.736528 2.839150 7.965905 5.329897 2.198512 9.271508 5.722508 1.106293 10.524660 6.017977 6.635650 4.464098 4.794966 7.012573 6.757678 3.166424 2.606463 7.964600 8.152465 2.548961 3.107997 9.468951 9.300759 1.787143 1.785027 0.000000 6.188478 5.984504 5.564752 5.353849 6.732383 4.268435 7.958095 2.834135 5.708407 9.263078 2.196992 5.309938 10.515861 1.105972 6.979488 7.714645 6.988480 6.784264 4.459835 4.811523 7.942424 8.157780 3.150733 2.609986 9.464985 9.287226 2.546353 3.107969 11.428167 10.544284 10.704236 0.000000 6.590831 6.965413 6.904975 6.128401 7.328202 4.759094 8.709630 3.535103 6.470283 9.882431 2.202629 6.440355 11.249473 1.105304 7.328365 7.725373 7.335374 7.353554 4.913323 4.937171 8.890375 8.908904 3.810540 3.814791 9.899243 9.891619 2.526406 2.530394 12.084014 11.428861 11.438004 1.787128 0.000000 5.465195 5.627272 6.263389 5.366132 6.734423 4.270073 7.963103 2.840203 5.325263 9.269940 2.198634 5.723318 10.523019 1.106306 5.977597 6.516030 6.754326 7.012956 4.799839 4.463782 8.144322 7.965997 2.608008 3.166780 9.303646 9.463846 3.107879 2.548342 11.436640 10.700801 10.560942 1.785068 1.787110 0.000000 2.120510 2.677696 6.011043 4.119700 4.950863 4.467392 5.368905 4.414956 2.694362 6.578369 5.430826 5.054970 7.365338 5.970928 1.104869 2.201790 4.697892 5.947675 5.566972 4.215694 5.868509 4.653381 3.475223 5.001821 6.424898 7.354102 6.365777 5.252553 8.290779 7.771497 6.895433 6.445447 6.858079 5.347743 0.000000 2.120074 2.707504 6.040023 4.126665 4.457538 4.950224 4.414833 5.376320 2.709858 5.429399 6.569633 5.076746 5.976997 7.362875 1.104935 2.201589 4.188487 5.556635 5.945726 4.685368 5.007428 3.480057 4.659959 5.893940 5.246633 6.362034 7.347444 6.398097 6.861097 6.457221 5.356463 7.781153 8.281279 6.892520 1.789034 0.000000 2.682626 4.674947 7.412233 4.904878 4.784837 5.202384 5.131482 5.898393 4.008858 5.672982 6.666216 6.265023 6.493291 7.664077 2.179543 1.103404 3.959351 5.718557 6.061543 4.431648 6.076087 4.478458 5.358919 6.752189 5.020308 6.488757 7.359547 6.101388 7.104343 7.287222 6.011351 8.366245 8.351038 7.282688 3.116335 2.551731 0.000000 2.684752 4.658047 7.390316 4.901328 5.250546 4.747842 5.974771 5.039188 3.999725 6.783843 5.548865 6.249272 7.792759 6.339311 2.179123 1.103367 4.498304 6.102554 5.693406 3.934848 6.805551 5.442680 4.368819 5.990586 6.244734 7.467323 6.381811 4.888592 8.495983 8.476146 7.417817 7.141442 6.942915 5.842005 2.549959 3.115934 1.790624 0.000000 3.399124 4.883364 8.108362 5.805547 6.074659 6.049597 6.390047 6.336483 4.582426 7.150127 7.068000 7.029339 7.850632 7.751487 2.162666 1.105195 5.410345 7.071195 7.051747 5.385418 7.187701 5.595314 5.532715 7.145161 6.627102 8.018832 7.945835 6.532124 8.552242 8.538993 7.242005 8.449869 8.442824 7.133586 2.550979 2.549236 1.789837 1.789782 0.000000 C13H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:13,14,16,10,11,15,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.2,12.3,14.1,15.1/rA:39OO1N1CCCCCC3CCC2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s2s4;s7;s8;s3s4;s10;s11;s1;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5633377 0.2974803 0.2329176 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= 10153 NPrTT= 50491 LenC2= 9162 LenP2D= 29198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.46D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -712.996499666106 -713.134617332647 -0.138117666541 -713.196229833604 -0.061612500957 -712.612877947626 0.583351885978 -713.380078379952 -0.767200432326 -713.419638466964 -0.039560087012 -713.421758867390 -0.002120400427 -713.421995210463 -0.000236343072 -713.422012609409 -0.000017398946 -713.421904181064 0.000108428345 -713.421903978944 0.000000202119 -713.421904337413 -0.000000358468 -713.421904420945 -0.000000083533 -713.421904438005 -0.000000017060 -713.421904438920 -0.000000000914 -713.421904439236 -0.000000000317 -713.421904439252 -0.000000000016 -713.421904439244 0.000000000008 -713.421904439 18 7.096691840743e+02 -3.924587902842e+03 1.369372358881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749285. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 1.56D+02 3.53D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 9.41D+01 3.38D+00. 117 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 7.05D-01 8.01D-02. 117 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 2.10D-04 1.69D-03. 52 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 1.57D-08 3.62D-05. 5 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 9.98D-13 1.12D-07. 1 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 3.59D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 526 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.299 0.267 154.198 -0.246 -8.482 133.281 203.774 0.725 255.821 -0.891 -29.821 254.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2603.300S 2018-04-17T17:49:31.000+02:00 -18.81802 -18.77273 -14.01081 -10.04135 -9.97102 -9.96863 -9.94362 -9.91605 -9.91579 -9.90683 -9.89683 -9.89682 -9.89623 -9.89623 -9.88321 -9.88314 -1.02066 -0.94322 -0.83512 -0.77658 -0.72561 -0.71650 -0.70357 -0.65987 -0.63293 -0.59912 -0.57342 -0.56634 -0.53334 -0.52632 -0.51905 -0.48048 -0.45067 -0.42586 -0.42432 -0.41749 -0.41538 -0.40505 -0.38202 -0.37839 -0.37195 -0.37005 -0.36269 -0.35931 -0.35816 -0.33763 -0.33737 -0.32722 -0.31784 -0.31578 -0.31035 -0.30848 -0.29800 -0.29735 -0.29445 -0.29237 -0.28637 -0.28234 -0.28192 -0.27136 -0.26788 -0.23653 -0.05951 -0.01436 -0.00877 0.03662 0.06856 0.07603 0.08508 0.08596 0.09342 0.10010 0.10316 0.10757 0.12042 0.12057 0.13507 0.14053 0.14372 0.14842 0.15411 0.15898 0.16079 0.16330 0.16464 0.16702 0.17598 0.17644 0.17693 0.18015 0.18485 0.19371 0.19559 0.19723 0.20149 0.20506 0.21607 0.21985 0.22892 0.23055 0.25076 0.25203 0.25800 0.26524 0.26543 0.27023 0.27473 0.27522 0.27995 0.28231 0.29898 0.30228 0.31851 0.32133 0.32638 0.32944 0.34826 0.35703 0.35980 0.37425 0.38503 0.39669 0.40490 0.40887 0.40975 0.42951 0.45261 0.45566 0.46446 0.47750 0.48154 0.49332 0.49436 0.50552 0.51368 0.52819 0.54709 0.58189 0.59088 0.61362 0.62650 0.67033 0.68408 0.71166 0.75519 0.76600 0.78111 0.79203 0.82471 0.84139 0.84890 0.86458 0.87058 0.88994 0.91122 0.93987 0.94844 0.96280 0.97436 1.00711 1.00933 1.01510 1.03450 1.03611 1.03913 1.05811 1.06871 1.07826 1.07963 1.08295 1.09059 1.10174 1.12019 1.12854 1.16629 1.17072 1.17623 1.19619 1.20344 1.22879 1.25016 1.25544 1.26995 1.29402 1.34039 1.39312 1.43558 1.55894 1.71484 1.76407 22.40657 22.48166 22.51898 22.54411 22.56257 22.60661 22.61313 22.61616 22.64993 22.65247 22.67396 22.67729 22.69340 31.49978 41.51544 41.55425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N 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 H H H H H H H H H H H -0.277482 -0.200365 -0.007802 0.237814 -0.440766 -0.439867 -0.368241 -0.367990 0.155699 -0.354360 -0.354565 -0.240648 -0.699525 -0.699512 -0.221333 -0.672443 0.225692 0.213770 0.213598 0.225556 0.226607 0.201079 0.200733 0.226315 0.193825 0.199511 0.199482 0.193960 0.217099 0.217882 0.210711 0.217788 0.217141 0.210654 0.232224 0.231236 0.229883 0.229836 0.216804 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 O O N C C C C C C C C C C C C C -0.277482 -0.200365 -0.007802 0.237814 -0.001304 -0.000712 0.059445 0.059058 0.155699 0.038976 0.038877 -0.240648 -0.053832 -0.053929 0.242126 0.004080 0.00000 2.72597345e-02 1.63283707e+00 -1.69805542e+00 1.61298942e+02 2.66765308e-01 1.54198135e+02 -2.45570562e-01 -8.48246088e+00 1.33280924e+02 -11.5812 -3.9300 -0.0004 0.0004 0.0007 4.1187 10.1289 35.2089 47.5281 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.2066 35.1033 47.2583 52.8991 59.2272 60.9893 62.3528 90.2969 104.5576 119.4986 130.2517 138.2733 169.7254 187.1058 217.9543 224.3352 227.4994 237.6605 257.6553 260.1277 289.7411 343.4801 387.5147 406.9104 418.7351 439.0578 465.3107 591.6832 640.3045 726.6481 729.4234 737.2873 756.4456 787.9196 792.2769 797.5792 818.3966 890.5944 894.7356 895.4486 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