Gaussian 09 GINC-KIMIK2104 CBGUSER 000144739 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.11899999999986 0 1 AuxInfo=1/0/N:20,21,19,15,14,17,18,16,13,12,11,10,8,9,7,5,6,3,4,2,1/E:(1,2)(6,7)(13,14)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:34OOOOO1O1O1O1O1NCCCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s1s2;s3s4s11;s1s10;s11;s13s14;s2s7;s3s8;s4s9;s16;s17;s18;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6590.inp" -scrdir="/scratch/" chk=000144739.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144739 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 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 6 7 8 9 10 11 11 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 21 21 21 11 13 11 16 12 17 12 18 10 10 16 17 18 13 12 14 22 15 23 15 24 25 19 20 21 26 27 28 29 30 31 32 33 34 1.4461 1.4317 1.4233 1.3668 1.4413 1.3631 1.4432 1.3633 1.246 1.2459 1.2235 1.2234 1.2235 1.4674 1.5222 1.4928 1.0981 1.4769 1.093 1.3319 1.0802 1.08 1.4987 1.4987 1.4986 1.0937 1.0927 1.0928 1.0929 1.0929 1.0937 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 5 5 6 1 1 1 2 2 12 3 3 3 4 4 11 1 1 1 10 10 15 11 11 15 13 13 14 2 2 7 3 3 8 4 4 9 16 16 16 26 26 27 17 17 17 29 29 30 18 18 18 32 32 33 1 2 3 4 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 16 17 18 6 13 13 2 12 14 12 14 14 4 11 22 11 22 22 10 15 23 15 23 23 15 24 24 14 25 25 7 19 19 8 20 20 9 21 21 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 107.9871 115.7417 117.2739 116.3228 124.3044 117.9532 117.7351 111.1427 108.8008 105.5259 110.5658 108.357 112.3608 110.9576 108.9912 109.0064 107.045 108.9672 111.8764 106.1728 106.8733 111.578 107.6126 108.8726 115.2825 109.7944 125.547 124.6499 109.3964 125.7018 124.8705 126.1168 109.8257 124.0575 126.6022 109.4143 123.9835 126.4525 109.493 124.0544 109.3638 109.7868 109.7811 108.617 108.5923 110.6679 109.772 109.8645 109.3528 110.6714 108.5778 108.5687 109.8277 109.822 109.3609 110.6502 108.5641 108.5824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 16 16 16 11 11 17 17 17 12 12 18 18 18 12 12 5 5 5 6 6 6 1 1 1 2 2 2 14 14 14 1 1 2 2 12 12 1 1 10 10 23 23 11 11 24 24 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 9 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 13 13 13 11 11 11 16 16 12 12 12 17 17 12 12 12 18 18 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 2 12 14 10 15 23 1 12 14 7 19 4 11 22 8 20 3 11 22 9 21 1 15 23 1 15 23 3 4 22 3 4 22 3 4 22 15 24 15 24 15 24 14 25 14 25 14 25 13 25 13 25 26 27 28 26 27 28 29 30 31 29 30 31 32 33 34 32 33 34 -111.1643 126.8626 6.0868 -121.2203 -6.5633 120.2984 55.5111 176.4521 -60.0011 -0.0061 179.9834 -179.0095 -61.3786 60.9871 -29.9947 149.8902 -62.4756 178.7139 57.5512 0.0013 -179.904 -120.1703 125.6784 0.0824 58.8857 -55.2656 179.1385 65.6105 -174.3127 -55.0088 -56.7123 63.3644 -177.3316 -177.915 -57.8383 61.4657 -3.3378 177.6933 115.78 -63.1889 -121.7599 59.2712 4.5481 -177.4118 118.2309 -63.7291 -120.0827 57.9573 -0.7041 -178.7642 178.276 0.2159 179.7582 -61.1605 60.7104 -0.252 118.8293 -119.2998 -61.4671 60.4525 179.515 118.4214 -119.6589 -0.5964 -60.8066 61.0953 -179.8461 119.2854 -118.8127 0.2458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10408 LenP2D= 33423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.93D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00123 0.00377 0.00567 0.00767 0.00786 0.00869 0.01131 0.01429 0.01511 0.01701 0.02061 0.02255 0.02500 0.03288 0.04232 0.04436 0.04924 0.05289 0.05700 0.05954 0.06695 0.06795 0.06908 0.07269 0.07290 0.07405 0.07422 0.07527 0.07544 0.07670 0.08355 0.09586 0.11644 0.13729 0.15366 0.15758 0.15957 0.15999 0.16000 0.16003 0.16022 0.16116 0.16208 0.16554 0.16586 0.16899 0.19265 0.19760 0.20257 0.20675 0.22801 0.23639 0.24502 0.24893 0.24968 0.25034 0.25148 0.25499 0.26605 0.27981 0.29502 0.30285 0.30918 0.31730 0.32535 0.32560 0.33320 0.33914 0.34235 0.34375 0.34387 0.34414 0.34462 0.34471 0.34490 0.34497 0.34512 0.34529 0.34684 0.35947 0.35990 0.37967 0.38662 0.40042 0.41370 0.45312 0.50863 0.52079 0.57012 0.60139 0.80860 0.83126 0.91961 0.93561 0.93859 RFO step: Lambda=-7.99450314D-08. 1 2 3 0.00206465 0.00000202 0.00000000 0.00000137 0.00000009 0.00000009 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 A55 A56 A57 A58 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 2.78235 2.71980 2.79209 2.68031 2.74042 2.71605 2.77946 2.68396 2.42604 2.41056 2.35402 2.34110 2.35118 3.00287 2.91534 2.86895 2.09248 2.85473 2.07976 2.55545 2.05797 2.06042 2.85535 2.84815 2.85299 2.07753 2.08418 2.08669 2.08304 2.08759 2.07738 2.08660 2.08484 2.07721 1.90348 2.09476 2.03649 2.03073 2.21336 2.00662 2.06233 1.91750 1.88876 1.83085 1.84851 1.97144 2.00543 1.90709 1.93115 1.91466 1.84068 1.94344 1.92585 1.89435 1.86181 1.94922 1.88813 1.82563 2.04011 1.92116 2.11975 2.24186 1.90634 2.14132 2.23552 2.17061 1.89767 2.21481 2.14937 1.89899 2.23482 2.14162 1.91444 2.22702 1.91363 1.92743 1.91284 1.92578 1.91302 1.87067 1.92764 1.90817 1.91494 1.87771 1.92757 1.90728 1.91483 1.92899 1.91389 1.87314 1.91318 1.91941 -2.08603 2.18652 0.03778 -2.04869 -0.01783 2.23086 0.92389 2.95995 -1.11361 0.02915 -3.09870 2.14901 -2.11495 0.01390 0.11935 -3.02575 -1.21971 2.98716 0.89806 -0.01483 3.11282 -2.54395 1.72542 -0.46102 0.63936 -1.37445 2.72229 1.18734 -3.03562 -0.93493 -0.86801 1.19222 -2.99028 -3.05688 -0.99666 1.10403 -0.04641 3.12382 2.04172 -1.07123 -2.11808 1.05215 -0.01212 3.12533 2.02287 -1.12286 -2.20696 0.93049 0.03644 -3.10073 -3.13635 0.00967 -3.03852 -0.91288 1.14412 0.11726 2.24290 -1.98329 -0.82385 1.23903 -2.95274 2.31401 -1.90629 0.18512 -1.11864 0.94354 3.06241 2.00816 -2.21285 -0.09398 0.00008 -0.00004 -0.00013 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00007 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00020 -0.00022 -0.00027 0.00014 -0.00025 0.00027 0.00029 -0.00004 -0.00009 -0.00012 -0.00009 -0.00013 -0.00001 0.00054 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00004 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00003 0.00003 -0.00009 -0.00002 -0.00014 0.00008 0.00007 -0.00016 -0.00014 -0.00004 -0.00007 0.00005 0.00024 -0.00007 0.00003 0.00011 0.00024 -0.00009 -0.00020 -0.00010 0.00002 0.00006 0.00002 -0.00025 -0.00014 0.00026 0.00002 0.00012 -0.00014 -0.00001 0.00015 -0.00014 -0.00002 -0.00010 0.00011 -0.00008 -0.00017 0.00026 0.00005 -0.00004 -0.00001 -0.00001 0.00004 -0.00006 0.00006 -0.00014 0.00011 -0.00002 -0.00012 0.00006 0.00007 0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00010 -0.00012 0.00005 -0.00121 -0.00117 -0.00104 0.00132 0.00108 0.00147 0.00131 0.00122 0.00134 -0.00074 -0.00040 -0.00014 -0.00017 -0.00006 0.00053 0.00070 -0.00062 -0.00072 -0.00043 0.00032 0.00030 0.00078 0.00083 0.00074 0.00092 0.00096 0.00088 0.00073 0.00077 0.00041 0.00089 0.00093 0.00057 0.00058 0.00061 0.00026 0.00060 0.00049 0.00052 0.00040 0.00073 0.00062 -0.00070 -0.00043 -0.00077 -0.00050 -0.00097 -0.00070 0.00005 -0.00024 0.00018 -0.00011 0.00092 0.00101 0.00113 0.00127 0.00136 0.00148 0.00089 0.00089 0.00084 0.00107 0.00106 0.00102 -0.00076 -0.00063 -0.00059 -0.00079 -0.00065 -0.00061 0.00024 -0.00007 -0.00027 0.00003 -0.00002 0.00003 -0.00005 -0.00005 -0.00001 0.00006 0.00000 0.00002 0.00002 0.00023 0.00009 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00010 0.00004 -0.00002 -0.00002 0.00008 -0.00005 -0.00008 -0.00009 -0.00008 0.00015 0.00008 0.00000 -0.00019 0.00003 -0.00003 0.00004 0.00011 0.00004 -0.00003 0.00005 0.00006 -0.00007 -0.00012 0.00010 0.00006 0.00001 -0.00007 -0.00001 0.00006 -0.00005 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00004 0.00006 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00037 -0.00046 -0.00036 0.00045 0.00037 0.00057 0.00008 0.00002 0.00018 -0.00007 -0.00001 0.00024 0.00019 0.00024 -0.00021 -0.00016 0.00027 0.00031 0.00018 0.00025 0.00018 0.00065 0.00065 0.00064 0.00054 0.00054 0.00053 0.00031 0.00012 0.00030 0.00036 0.00017 0.00036 0.00014 -0.00005 0.00013 0.00021 0.00021 0.00011 0.00011 0.00038 0.00038 -0.00024 -0.00030 -0.00029 -0.00035 -0.00043 -0.00050 0.00002 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0.00204 0.00138 0.00124 0.00152 -0.00081 -0.00041 0.00010 0.00002 0.00018 0.00032 0.00054 -0.00035 -0.00041 -0.00025 0.00057 0.00047 0.00143 0.00147 0.00139 0.00146 0.00150 0.00142 0.00104 0.00089 0.00071 0.00125 0.00110 0.00093 0.00071 0.00056 0.00039 0.00081 0.00070 0.00062 0.00051 0.00111 0.00100 -0.00094 -0.00074 -0.00105 -0.00085 -0.00141 -0.00120 0.00007 -0.00015 0.00019 -0.00002 0.00113 0.00126 0.00136 0.00155 0.00167 0.00177 0.00040 0.00040 0.00039 0.00063 0.00063 0.00062 -0.00086 -0.00074 -0.00068 -0.00095 -0.00084 -0.00078 2.78280 2.71952 2.79156 2.68048 2.74015 2.71635 2.77970 2.68388 2.42593 2.41051 2.35393 2.34099 2.35119 3.00364 2.91540 2.86898 2.09248 2.85468 2.07975 2.55546 2.05797 2.06043 2.85536 2.84816 2.85304 2.07756 2.08414 2.08671 2.08303 2.08758 2.07740 2.08661 2.08481 2.07724 1.90351 2.09477 2.03651 2.03057 2.21342 2.00677 2.06212 1.91728 1.88863 1.83070 1.84872 1.97177 2.00536 1.90692 1.93130 1.91488 1.84063 1.94335 1.92579 1.89435 1.86192 1.94931 1.88781 1.82536 2.04046 1.92124 2.11988 2.24165 1.90632 2.14154 2.23532 2.17056 1.89758 2.21495 2.14933 1.89880 2.23505 2.14163 1.91447 2.22699 1.91363 1.92747 1.91276 1.92586 1.91288 1.87078 1.92757 1.90809 1.91500 1.87779 1.92758 1.90728 1.91481 1.92900 1.91385 1.87324 1.91307 1.91947 -2.08760 2.18489 0.03639 -2.04692 -0.01638 2.23291 0.92528 2.96118 -1.11209 0.02834 -3.09911 2.14911 -2.11493 0.01408 0.11968 -3.02521 -1.22006 2.98676 0.89781 -0.01427 3.11330 -2.54252 1.72690 -0.45963 0.64082 -1.37295 2.72371 1.18838 -3.03473 -0.93421 -0.86676 1.19332 -2.98935 -3.05617 -0.99609 1.10443 -0.04559 3.12453 2.04235 -1.07072 -2.11697 1.05315 -0.01306 3.12459 2.02182 -1.12371 -2.20836 0.92929 0.03651 -3.10088 -3.13615 0.00965 -3.03739 -0.91162 1.14548 0.11880 2.24457 -1.98152 -0.82346 1.23943 -2.95235 2.31464 -1.90566 0.18574 -1.11949 0.94280 3.06173 2.00720 -2.21369 -0.09476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000016 0.009160 0.002065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.648603e-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 4 5 6 7 8 9 10 11 11 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 21 21 21 11 13 11 16 12 17 12 18 10 10 16 17 18 13 12 14 22 15 23 15 24 25 19 20 21 26 27 28 29 30 31 32 33 34 1.4724 1.4393 1.4775 1.4184 1.4502 1.4373 1.4708 1.4203 1.2838 1.2756 1.2457 1.2389 1.2442 1.5891 1.5427 1.5182 1.1073 1.5107 1.1006 1.3523 1.089 1.0903 1.511 1.5072 1.5097 1.0994 1.1029 1.1042 1.1023 1.1047 1.0993 1.1042 1.1032 1.0992 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 12 12 5 5 6 1 1 1 2 2 12 3 3 3 4 4 11 1 1 1 10 10 15 11 11 15 13 13 14 2 2 7 3 3 8 4 4 9 16 16 16 26 26 27 17 17 17 29 29 30 18 18 18 32 32 33 1 2 3 4 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 16 17 18 6 13 13 2 12 14 12 14 14 4 11 22 11 22 22 10 15 23 15 23 23 15 24 24 14 25 25 7 19 19 8 20 20 9 21 21 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 109.0614 120.0211 116.6825 116.3525 126.8164 114.9711 118.1628 109.8648 108.2177 104.9002 105.9118 112.9553 114.9028 109.2681 110.647 109.7021 105.4629 111.3507 110.3432 108.5383 106.6737 111.6823 108.1821 104.6007 116.8897 110.0741 121.453 128.4489 109.2251 122.6888 128.0856 124.3667 108.7286 126.8995 123.1499 108.804 128.0458 122.706 109.6894 127.599 109.643 110.4339 109.5979 110.3389 109.6082 107.1817 110.4456 109.3303 109.718 107.585 110.4416 109.2791 109.7118 110.5228 109.6578 107.3229 109.6172 109.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 11 16 16 16 11 11 17 17 17 12 12 18 18 18 12 12 5 5 5 6 6 6 1 1 1 2 2 2 14 14 14 1 1 2 2 12 12 1 1 10 10 23 23 11 11 24 24 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 11 11 11 13 13 13 11 11 11 16 16 12 12 12 17 17 12 12 12 18 18 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 2 12 14 10 15 23 1 12 14 7 19 4 11 22 8 20 3 11 22 9 21 1 15 23 1 15 23 3 4 22 3 4 22 3 4 22 15 24 15 24 15 24 14 25 14 25 14 25 13 25 13 25 26 27 28 26 27 28 29 30 31 29 30 31 32 33 34 32 33 -119.5206 125.2782 2.1647 -117.3811 -1.0216 127.8191 52.9351 169.5924 -63.8052 1.6704 -177.5422 123.1295 -121.1779 0.7964 6.8385 -173.3627 -69.884 171.1519 51.4549 -0.8498 178.3517 -145.7575 98.8595 -26.4144 36.6329 -78.7501 155.976 68.0298 -173.9282 -53.5675 -49.733 68.3089 -171.3303 -175.1463 -57.1044 63.2564 -2.6589 178.9819 116.9822 -61.377 -121.3571 60.2837 -0.6946 179.0681 115.9022 -64.3351 -126.4493 53.3134 2.0878 -177.6585 -179.6995 0.5542 -174.0946 -52.3043 65.5532 6.7182 128.5085 -113.634 -47.2033 70.9914 -169.1795 132.5828 -109.2225 10.6066 -64.0931 54.061 175.4633 115.0589 -126.787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.11899999999986 AuxInfo=1/0/N:20,21,19,15,14,17,18,16,13,12,11,10,8,9,7,5,6,3,4,2,1/E:(1,2)(6,7)(13,14)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:34OOOOO1O1O1O1O1NCCCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s1s2;s3s4s11;s1s10;s11;s13s14;s2s7;s3s8;s4s9;s16;s17;s18;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366816 0.000000 2.868602 2.801027 0.000000 3.653978 2.830206 2.376629 0.000000 3.259927 5.500333 5.735815 6.379603 0.000000 2.742750 4.788624 4.427164 4.704932 2.203259 0.000000 2.733898 2.310164 4.765760 4.811539 4.755491 4.915774 0.000000 2.454075 3.987878 2.311577 4.227526 4.182072 3.330310 5.037943 0.000000 5.090095 4.831250 2.878892 2.310377 7.424375 5.475078 6.885939 4.491641 0.000000 2.318092 4.513468 4.706404 5.155185 1.245975 1.245859 4.129193 3.485372 6.263857 0.000000 1.446123 1.423291 2.412969 2.384919 4.450851 3.423751 2.722085 3.176483 4.232813 3.334388 0.000000 2.413954 2.421761 1.441329 1.443222 5.170883 3.617984 4.223577 2.829413 2.747733 3.993838 1.522187 0.000000 1.431729 3.269504 4.211246 4.513475 2.328062 2.325321 2.670538 3.558416 6.068291 1.467421 2.328056 3.455984 0.000000 2.339938 2.364823 3.751391 2.845636 4.414246 3.359647 2.778370 4.364967 4.864159 3.283616 1.492773 2.504865 2.293920 0.000000 2.336395 3.254243 4.567816 4.062595 3.352917 2.765740 2.762414 4.525152 5.868059 2.376181 2.312814 3.431435 1.476941 1.331947 0.000000 2.810442 1.366846 4.056718 4.109735 5.507270 5.296274 1.223544 4.816595 6.185239 4.718030 2.363022 3.682464 3.288631 2.822120 3.320034 0.000000 2.642041 3.366926 1.363088 3.635528 5.129982 4.186582 4.860144 1.223409 3.967818 4.310189 2.903307 2.395000 4.005318 4.306379 4.781629 4.351387 0.000000 4.784972 4.105693 2.890526 1.363326 7.336253 5.458739 6.164289 4.788971 1.223523 6.117388 3.658789 2.384640 5.686819 4.115478 5.269359 5.422768 4.175842 0.000000 4.191663 2.346079 4.868340 4.942344 6.921352 6.770050 2.407743 5.897229 6.960505 6.188529 3.669234 4.753401 4.763746 4.178915 4.778011 1.498747 5.222854 6.143689 0.000000 3.665851 3.901529 2.337097 4.649712 6.167548 5.562349 5.348201 2.406732 4.934860 5.501903 3.936654 3.623660 5.047575 5.420877 5.921134 4.700768 1.498658 5.133743 5.199293 0.000000 5.989596 4.906068 4.245074 2.338343 8.561349 6.685980 6.913146 6.255215 2.407528 7.320411 4.701045 3.686534 6.778408 4.877328 6.118410 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6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85921 0.94541 0.93783 0.97685 1.29872 1.15639 0.17017 0.42216 0.34996 1.13230 0.85926 0.94676 0.89496 1.19000 1.02813 1.24413 0.31898 0.15816 0.43414 1.13228 0.85934 0.94543 0.87523 1.18509 1.28797 0.99390 0.36293 0.42334 0.14083 1.13233 0.85929 0.95046 0.87502 1.02271 1.22578 1.20660 0.15632 0.38660 0.41142 1.13269 0.85886 0.98828 0.92638 0.94471 1.34170 1.02919 0.20391 0.41882 0.34104 1.13268 0.85883 0.98802 0.92293 1.09959 1.19720 1.01958 0.29038 0.33925 0.32911 1.13246 0.85919 0.97251 0.85018 1.07502 1.29394 1.03786 0.23486 0.41264 0.35202 1.13251 0.85912 0.97866 0.85175 1.06064 1.02398 1.30462 0.29095 0.27266 0.40885 1.13251 0.85915 0.97894 0.84656 1.26879 1.05004 1.07052 0.41167 0.24231 0.33401 1.15956 0.83051 0.90525 0.54906 0.96356 1.02487 0.97525 0.03620 0.14018 0.26261 1.17444 0.81370 0.76396 0.45796 0.85644 0.76926 0.88255 -0.01839 0.02255 0.05911 1.17445 0.81388 0.75807 0.58613 0.79916 0.98580 0.73180 0.01776 0.16561 0.01661 1.17439 0.81384 0.77134 0.53086 0.89658 0.81244 0.86704 0.14042 0.02750 0.07469 1.17434 0.81396 0.75678 0.48134 0.92943 0.81043 0.89423 0.07873 0.20345 0.11912 1.17438 0.81403 0.76458 0.47205 0.92198 0.78713 0.91384 0.04058 0.17503 0.10723 1.17457 0.81395 0.81354 0.19458 0.82816 0.87903 0.76455 0.08759 -0.00016 0.10817 1.17455 0.81393 0.81292 0.19627 0.77955 0.80831 0.88630 0.09059 0.10072 0.04977 1.17457 0.81402 0.81314 0.19031 0.82564 0.84091 0.80572 0.07481 0.07670 0.09919 1.17413 0.81428 0.72805 0.71029 0.95652 0.87930 0.93162 0.21624 0.15531 0.19978 1.17414 0.81429 0.73014 0.69870 0.95310 0.93159 0.87826 0.21861 0.20615 0.15066 1.17413 0.81429 0.72824 0.70831 0.91500 0.93540 0.91623 0.18471 0.20572 0.18603 0.50532 0.18315 0.50680 0.16920 0.51195 0.18687 0.51219 0.21151 0.50744 0.24201 0.50707 0.24232 0.50679 0.24209 0.50844 0.25061 0.50707 0.24266 0.50792 0.24489 0.50709 0.24180 0.50770 0.24879 0.50739 0.23936 2.4076 -7.3030 -2.0419 7.9561 -127.6221 -128.9422 -104.1047 0.7065 -1.6918 -2.2191 -7.3991 -8.7192 16.1183 0.7065 -1.6918 -2.2191 38.0406 -60.0184 0.3151 13.7428 -39.8858 -35.4632 4.8710 -2.9694 10.7642 5.2903 -3423.8936 -1932.9904 -1359.1333 -32.7948 -71.5114 32.3322 -28.0873 57.9645 28.0895 -1063.2710 -727.5159 -595.5940 12.4858 -14.3899 19.9400 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 0 290.11899999999986 AuxInfo=1/0/N:20,21,19,15,14,17,18,16,13,12,11,10,8,9,7,5,6,3,4,2,1/E:(1,2)(6,7)(13,14)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:34OOOOO1O1O1O1O1NCCCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s1s2;s3s4s11;s1s10;s11;s13s14;s2s7;s3s8;s4s9;s16;s17;s18;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414395 0.000000 2.949490 2.723105 0.000000 3.693954 2.831064 2.382020 0.000000 3.541621 5.801145 6.092376 6.488746 0.000000 2.771191 4.924968 4.379519 4.783534 2.288682 0.000000 2.864898 2.357586 4.778885 4.941884 5.243033 5.364245 0.000000 3.679478 4.723775 2.355391 3.897753 5.564572 3.514603 6.321940 0.000000 5.113954 4.875618 2.991648 2.339847 7.424340 5.274754 7.028960 3.278129 0.000000 2.459845 4.734568 4.851446 5.237593 1.283805 1.275614 4.608139 4.436247 6.171136 0.000000 1.472358 1.477511 2.461859 2.398604 4.630009 3.527974 2.871952 3.864775 4.249918 3.466578 0.000000 2.442971 2.410995 1.450170 1.470826 5.348551 3.621234 4.347502 2.781405 2.758856 4.072930 1.542733 0.000000 1.439258 3.408770 4.291361 4.559679 2.428103 2.462863 3.031101 4.683747 6.026827 1.589052 2.371375 3.489944 0.000000 2.371133 2.497522 3.836117 2.900285 4.411001 3.639486 3.086885 4.941517 4.861021 3.406616 1.518183 2.580187 2.335825 0.000000 2.366687 3.402735 4.674873 4.133782 3.271288 3.127894 3.152242 5.349766 5.853912 2.511031 2.354332 3.513987 1.510656 1.352283 0.000000 2.932261 1.418358 4.002443 4.193792 5.961887 5.617652 1.245694 5.880070 6.291786 5.114048 2.508337 3.755787 3.587857 3.109827 3.647989 0.000000 3.578316 4.045593 1.437272 3.491009 6.162665 4.281067 5.857374 1.238857 3.180121 4.982785 3.552482 2.457769 4.839616 4.861237 5.472273 5.220798 0.000000 4.872944 4.182583 2.991795 1.420292 7.419246 5.459559 6.353319 3.995655 1.244190 6.158534 3.726047 2.456654 5.741134 4.176873 5.337911 5.568816 3.696875 0.000000 4.297830 2.381399 4.676897 4.950880 7.427268 7.030763 2.468816 6.792728 6.983244 6.582145 3.785005 4.743248 5.078007 4.469585 5.131748 1.510985 5.924540 6.205207 0.000000 4.716043 4.839776 2.394540 4.572846 7.406664 5.666425 6.650383 2.471396 4.103354 6.290927 4.723711 3.743525 6.065754 6.144436 6.793439 5.888117 1.507177 4.647935 6.273430 0.000000 6.082702 4.981720 4.310321 2.396129 8.626841 6.776988 7.101252 5.496597 2.473753 7.397216 4.770227 3.764163 6.858428 4.954987 6.209358 6.257487 5.130275 1.509736 6.699017 5.920915 0.000000 2.647956 3.384569 2.100427 2.139001 4.847339 2.839372 5.020554 2.273176 2.642652 3.572520 2.189486 1.107293 3.436277 2.876919 3.526305 4.630776 2.480732 2.705496 5.745967 3.956338 4.117387 0.000000 2.110249 3.893371 5.057750 5.509804 2.463578 3.268124 2.833659 5.495859 7.051493 2.148961 3.184569 4.431070 1.100564 3.178635 2.235442 3.679043 5.586183 6.747102 5.098953 6.671676 7.839304 4.469284 0.000000 3.406940 2.931378 4.315924 2.760365 5.352210 4.504218 3.708775 5.574673 4.822182 4.382902 2.283919 3.003042 3.402987 1.089028 2.201390 3.577857 5.441530 3.939701 4.735030 6.696621 4.404272 3.366533 4.204393 0.000000 3.403755 4.388451 5.739038 4.998055 3.344535 3.664271 3.812559 6.289487 6.676686 2.942307 3.420092 4.519255 2.291295 2.199196 1.090329 4.476588 6.503785 6.134952 5.923049 7.855154 6.885421 4.437572 2.734066 2.702033 0.000000 4.981896 3.331665 5.717421 5.965289 7.813139 7.707766 2.631467 7.752079 8.051382 7.108697 4.629657 5.733467 5.559548 5.132058 5.612848 2.146749 6.923305 7.251882 1.099382 7.254347 7.700083 6.691637 5.384486 5.399341 6.278213 0.000000 4.854659 2.589214 4.795442 4.665836 8.069218 7.478021 3.214513 7.055694 6.729199 7.142348 4.024643 4.791215 5.656925 4.590783 5.469478 2.159416 6.144675 5.828918 1.102901 6.494671 6.094166 5.854812 5.832585 4.609289 6.233990 1.807734 0.000000 4.428045 2.681498 4.397947 5.145184 7.697385 7.172197 3.133457 6.488774 6.927691 6.816668 4.069980 4.800056 5.419818 5.051265 5.714242 2.149807 5.514379 6.291158 1.104231 5.624220 6.894768 5.805623 5.442963 5.419450 6.603308 1.800764 1.776298 0.000000 4.582800 4.496402 2.560640 4.850488 7.487917 5.999133 6.145444 3.230361 4.851024 6.417798 4.659095 3.985104 5.984635 6.159010 6.786445 5.354098 2.155768 5.172155 5.576225 1.102300 6.372869 4.409729 6.446555 6.755610 7.869830 6.498352 5.886310 4.810150 0.000000 5.452676 5.193266 2.733383 4.534324 8.278501 6.420961 7.221066 3.107813 3.793553 7.106517 5.190615 4.045243 6.818323 6.556825 7.368207 6.329079 2.143414 4.351868 6.568144 1.104706 5.455744 4.338954 7.493407 6.952357 8.425768 7.596498 6.614308 5.925056 1.780796 0.000000 5.331426 5.794599 3.342129 5.501249 7.625620 5.903836 7.450223 2.648754 4.765609 6.598469 5.549225 4.580113 6.594166 6.936189 7.451536 6.788554 2.144309 5.485938 7.226635 1.099303 6.800143 4.587223 7.158505 7.554916 8.484839 8.165800 7.521291 6.543155 1.808302 1.797433 0.000000 6.301819 4.813168 4.384123 2.688304 9.150624 7.394495 6.976552 5.934405 3.145897 7.909776 4.935617 4.064008 7.187568 5.256975 6.581018 6.006898 5.348141 2.150132 6.204956 5.934151 1.104184 4.656959 8.088843 4.700906 7.309896 7.195870 5.488248 6.363364 6.235971 5.388595 6.895647 0.000000 6.143634 5.068172 4.872980 2.621972 8.455935 6.762520 6.961272 6.056763 3.211164 7.287618 4.779345 4.035855 6.715488 4.622218 5.848081 6.236871 5.792065 2.159706 6.772858 6.734852 1.103249 4.343405 7.691235 3.885376 6.384193 7.697858 6.144991 7.137373 7.139655 6.381734 7.622024 1.778153 0.000000 6.973250 6.014962 5.021059 3.343647 9.368646 7.399976 8.165809 5.894895 2.640801 8.142499 5.734100 4.587624 7.749783 5.929832 7.132491 7.320885 5.618697 2.145719 7.744171 6.319368 1.099215 4.778262 8.764311 5.394467 7.780338 8.759616 7.131893 7.879282 6.895402 5.737665 7.103823 1.800688 1.803871 0.000000 0.3420246 0.2501037 0.2045015 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10248 LenP2D= 32525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.02D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1156.58034145798 -1156.66463522494 -0.084293766963 -1154.42601385018 2.238621374764 -1156.81076989501 -2.384756044837 -1156.63375840427 0.177011490739 -1157.15435360985 -0.520595205574 -1157.20155267676 -0.047199066914 -1157.21488385445 -0.013331177684 -1157.21814220227 -0.003258347822 -1157.21845491777 -0.000312715505 -1157.21851401412 -0.000059096350 -1157.21852770632 -0.000013692193 -1157.21854722079 -0.000019514468 -1157.21856433862 -0.000017117839 -1157.21856949979 -0.000005161165 -1157.21857942989 -0.000009930096 -1157.21857963671 -0.000000206827 -1157.21857970769 -0.000000070974 -1157.21857981156 -0.000000103874 -1157.21857992041 -0.000000108845 -1157.21857994244 -0.000000022036 -1157.21857994330 -0.000000000859 -1157.21857994333 -0.000000000028 -1157.21857994336 -0.000000000030 -1157.21857994 24 1.154179905160e+03 -6.529858158646e+03 2.310991640215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 2818572288 MDV= 2427320718 LenX= 2427320718 LenY= 2427264581 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.47219127e-01 -2.87320956e+00 -8.03329122e-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 33 34 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001936344 -0.013788477 0.003529916 0.026108734 -0.000299581 0.019218526 0.027213328 -0.024959519 -0.015369474 -0.025914057 -0.015883462 0.010528506 -0.051671470 0.009486174 0.012275742 0.039139581 0.028553945 -0.017955068 -0.034076069 0.006065460 -0.008735112 -0.012091813 0.030284828 -0.009033296 -0.003385842 0.030836719 0.018141620 -0.004071589 0.012252131 0.007474525 0.003664242 0.014615030 -0.030345774 -0.001970348 0.010220005 -0.000938886 -0.009674815 -0.017970632 0.002359880 0.004566690 0.005728887 -0.019018530 -0.002465756 -0.008270095 -0.017956030 0.007240359 -0.039866603 0.017353393 -0.005089930 0.003225988 0.042347269 0.034923319 -0.008612441 -0.019322783 -0.004524094 -0.004489310 -0.000245607 -0.001944552 0.004057505 0.007341064 0.006713540 0.001316340 -0.001215670 -0.007158708 0.003882014 -0.002189583 -0.003931739 -0.000877804 0.002349132 0.008852072 -0.002183310 -0.000315627 -0.007955452 0.001073264 -0.003513195 -0.003779894 -0.001876224 -0.000340902 0.008195601 -0.002732379 0.000349649 0.006578742 -0.000810316 0.005066716 0.003420044 -0.007338322 0.000282201 0.007399490 -0.003709673 0.002812072 -0.002611988 0.002781037 0.002354950 -0.000581841 -0.008083285 -0.001415753 -0.002165017 -0.005244624 -0.006202746 0.002985577 0.002616729 0.000328873 0.051671470 0.014763240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.27512616602 -1157.27515764186 -0.000031475839 -1157.27515294748 0.000004694377 -1157.27515801388 -0.000005066404 -1157.27515806305 -0.000000049166 -1157.27515814341 -0.000000080360 -1157.27515814964 -0.000000006227 -1157.27515814993 -0.000000000296 -1157.27515814997 -0.000000000033 -1157.27515814994 0.000000000025 -1157.27515815 10 1.152430240557e+03 -6.384285132790e+03 2.239788490010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 2818572288 MDV= 2427320718 LenX= 2427320718 LenY= 2427264581 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V -18.826280 -18.825080 -18.821503 -18.818259 -18.815666 -18.815633 -18.781462 -18.781113 -18.772237 -14.213005 -10.058192 -10.052217 -10.050832 -10.040108 -10.035375 -10.030323 -9.957531 -9.953456 -9.923901 -9.920838 -9.912842 -1.124554 -1.047772 -1.033866 -1.010268 -1.001239 -0.973420 -0.963443 -0.950791 -0.937418 -0.774384 -0.763783 -0.719021 -0.702145 -0.698092 -0.669337 -0.612999 -0.583848 -0.573039 -0.552262 -0.539297 -0.515095 -0.495467 -0.484833 -0.480953 -0.467813 -0.452948 -0.448489 -0.445414 -0.444052 -0.436045 -0.429729 -0.418926 -0.418689 -0.415880 -0.404683 -0.392354 -0.390911 -0.378837 -0.376320 -0.370104 -0.357234 -0.354651 -0.349306 -0.335950 -0.334451 -0.333023 -0.319406 -0.297751 -0.290035 -0.285167 -0.284542 -0.277689 -0.272570 -0.255515 -0.252989 -0.246463 -0.240402 -0.236800 -0.135129 -0.086322 -0.067165 -0.065522 -0.053655 0.016393 0.036636 0.041457 0.069433 0.073102 0.087943 0.090942 0.093654 0.096291 0.099234 0.105622 0.116105 0.122380 0.125881 0.128480 0.136022 0.141710 0.145130 0.149704 0.153623 0.157123 0.160217 0.163080 0.164127 0.171444 0.176932 0.183196 0.204294 0.212459 0.228956 0.231355 0.234663 0.238582 0.239577 0.247226 0.253763 0.257574 0.263725 0.264504 0.272007 0.277442 0.287586 0.298889 0.309776 0.323149 0.331223 0.336850 0.353323 0.355709 0.362317 0.363043 0.374760 0.384517 0.402969 0.416608 0.418138 0.445538 0.451446 0.469987 0.477097 0.484020 0.492541 0.500989 0.507157 0.527211 0.533564 0.537025 0.550783 0.561071 0.589315 0.601932 0.609267 0.618056 0.632809 0.645851 0.655174 0.660393 0.674209 0.679634 0.698904 0.716411 0.739552 0.749827 0.766442 0.785071 0.791779 0.801283 0.828211 0.836968 0.847344 0.858857 0.862177 0.872881 0.889107 0.905312 0.923862 0.929080 0.934480 0.949271 0.963078 0.982959 1.001358 1.013959 1.027873 1.037692 1.045549 1.062754 1.065789 1.077435 1.082359 1.084740 1.095990 1.123651 1.170367 1.206892 1.258490 1.263309 1.271101 1.289725 1.312347 1.376880 1.425939 1.598397 1.612190 1.636353 1.655313 1.703447 1.705209 1.761233 1.828139 1.871779 22.339281 22.350149 22.362582 22.374950 22.462513 22.495172 22.580614 22.595737 22.598249 22.605846 22.663090 31.253247 41.439398 41.479524 41.501311 41.506635 41.513959 41.521297 41.535808 41.545122 41.564604 29.115021 29.114440 29.115594 29.116370 29.115043 29.116829 29.116725 29.116648 29.116521 22.047430 15.959819 15.958173 15.957960 15.958080 15.958708 15.957918 15.954552 15.954038 15.954710 15.954646 15.954713 2.523351 2.325123 2.441682 2.565895 2.552339 2.841432 2.753275 2.837444 2.890019 1.833940 1.830974 1.686660 1.635541 1.544361 1.731475 2.030992 1.697377 1.952578 1.821136 1.993960 1.512428 1.979536 1.721875 1.692624 1.772305 1.767624 1.964017 1.751428 2.356386 1.404835 1.337640 1.685022 1.570866 1.817331 1.810195 1.755590 1.588780 1.277221 1.290004 1.320468 1.611255 1.578554 1.989622 2.051034 2.175264 2.085326 2.234773 1.978353 2.255303 2.353774 2.422698 2.264908 2.410702 2.402391 2.525135 2.467731 2.427180 2.501451 2.784174 1.777966 2.256351 2.250986 2.275528 2.680075 2.553589 3.059719 2.036819 2.351920 1.707345 1.770567 1.699200 1.505976 1.718337 1.509960 1.653166 1.417661 1.641106 1.546899 1.576759 2.069923 1.688479 2.082775 1.860735 1.519699 1.557285 1.353527 1.410461 1.266250 2.075525 1.936221 2.566049 1.684159 1.417283 1.851713 1.463445 1.577883 1.627477 1.507687 1.388825 1.463658 1.520193 1.719749 1.512066 1.497092 2.273465 1.674872 1.919917 2.300394 1.772642 1.817155 2.199073 2.112893 1.859940 2.523440 2.301494 2.358105 1.864844 2.480963 1.928548 1.978829 1.944896 2.211329 2.797545 2.411077 2.972844 2.865720 2.651349 2.176061 2.058290 2.149946 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85924 0.94855 0.92859 0.98917 1.28997 1.13418 0.18232 0.42754 0.34063 1.13242 0.85920 0.95160 0.91284 1.18414 0.98774 1.24052 0.35968 0.17674 0.44785 1.13243 0.85923 0.95187 0.90667 1.26207 1.16072 0.99095 0.47102 0.32967 0.18054 1.13242 0.85924 0.95196 0.89919 0.99467 1.21198 1.20928 0.18238 0.39031 0.42824 1.13278 0.85880 0.99398 0.92957 0.91343 1.34837 1.01962 0.20495 0.43720 0.35893 1.13279 0.85876 0.99676 0.92781 1.07256 1.18170 1.02403 0.28661 0.33849 0.34492 1.13253 0.85915 0.97690 0.85809 1.05858 1.29014 1.03033 0.24439 0.42442 0.35252 1.13256 0.85910 0.98153 0.85604 1.01615 1.08827 1.26676 0.34861 0.25234 0.39447 1.13255 0.85913 0.97956 0.85956 1.28461 1.04173 1.04694 0.42804 0.25444 0.32402 1.15978 0.83047 0.91157 0.59883 0.93564 1.00088 0.94281 0.03738 0.15743 0.29275 1.17461 0.81371 0.76364 0.51499 0.81895 0.74596 0.88035 -0.01653 0.03308 0.04215 1.17450 0.81390 0.75596 0.58977 0.77839 1.00485 0.71266 0.01753 0.18975 -0.00018 1.17456 0.81388 0.76840 0.57295 0.91649 0.76058 0.82818 0.13884 0.05480 0.06204 1.17442 0.81405 0.76106 0.49050 0.92564 0.78751 0.88667 0.08204 0.20201 0.10326 1.17444 0.81412 0.76393 0.49834 0.90118 0.78046 0.91313 0.03048 0.19549 0.11666 1.17471 0.81398 0.81635 0.22591 0.81501 0.84953 0.75098 0.07494 0.02606 0.12304 1.17473 0.81398 0.81851 0.22159 0.73055 0.79999 0.87773 0.13855 0.06527 0.03113 1.17471 0.81400 0.81643 0.22393 0.82338 0.80647 0.78796 0.05196 0.07672 0.10116 1.17416 0.81432 0.72720 0.72014 0.94499 0.87712 0.92634 0.20879 0.15613 0.20361 1.17416 0.81433 0.72781 0.71611 0.93336 0.95356 0.86289 0.20989 0.21652 0.14746 1.17416 0.81433 0.72686 0.72078 0.89889 0.93575 0.91465 0.17559 0.20789 0.18825 0.49606 0.19178 0.50519 0.19020 0.50745 0.19998 0.50713 0.21759 0.50481 0.24859 0.50284 0.24531 0.50130 0.24054 0.50316 0.24533 0.50116 0.24247 0.50477 0.24636 0.50160 0.24257 0.50298 0.24979 0.50462 0.24369 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 O O O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.232606 -0.252739 -0.245153 -0.259667 -0.197646 -0.164431 -0.227054 -0.195819 -0.210595 0.132460 0.229080 -0.037116 -0.090726 -0.227156 -0.188220 0.329480 0.327966 0.323283 -0.752815 -0.756099 -0.757157 0.312157 0.304610 0.292566 0.275275 0.246601 0.251855 0.258159 0.251507 0.256371 0.248876 0.255825 0.247239 0.251688 0.00000 1.41329135e+00 -2.46225246e+00 -5.72614600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5922 -6.2584 -1.4554 7.3614 -122.4905 -131.2710 -100.9431 -1.1032 -2.7976 -2.3905 -4.2557 -13.0361 17.2918 -1.1032 -2.7976 -2.3905 101.4818 -61.7617 19.5711 23.7865 -22.7580 -10.0536 19.4594 12.0373 13.2678 -0.5799 -3536.5562 -2305.1068 -1378.1337 -64.3214 -411.9512 -76.6819 -161.1514 -184.5385 -44.3817 -1176.2945 -780.5766 -676.3538 -1.3880 -147.2596 -6.4494 0 -1157.2751581 4.904E-9 3.471E-5 -3.1639799,-9.6920236,12.8560035,-0.8202106,-2.079984,-1.7773064 C01 [X(C11H13N1O9)] 1.4132913 -2.4622525 -0.5726146 @ -0.000103458 0.000031890 0.000019140 -0.000047151 0.000127165 -0.000027942 0.000030701 -0.000050830 -0.000042792 0.000002453 -0.000002440 0.000028073 0.000007934 -0.000002892 0.000011762 -0.000018026 -0.000014871 0.000004483 0.000010285 0.000014219 0.000016005 0.000019623 -0.000028148 0.000002679 -0.000002461 -0.000003380 0.000007359 -0.000006108 0.000083896 -0.000006299 0.000132760 -0.000165268 -0.000005439 -0.000002975 0.000035019 0.000002366 0.000055123 -0.000088432 0.000047967 0.000005638 0.000002161 0.000025185 -0.000028705 0.000025271 -0.000004629 -0.000008487 -0.000023526 -0.000045264 -0.000055668 0.000063063 0.000018034 -0.000010920 0.000008403 -0.000011828 0.000024185 -0.000003854 0.000000970 0.000027343 -0.000019230 0.000009400 -0.000005999 -0.000007638 -0.000021060 -0.000003631 0.000001794 0.000005390 -0.000006001 0.000009232 0.000006439 -0.000016049 0.000005372 -0.000015625 0.000007861 -0.000007689 -0.000006023 -0.000002854 -0.000003194 -0.000004636 -0.000003997 0.000007288 -0.000006403 -0.000005190 -0.000004877 -0.000003068 -0.000002043 -0.000002231 -0.000008017 0.000001608 -0.000003909 -0.000003104 0.000002686 -0.000005021 0.000004332 0.000003447 0.000008207 -0.000000609 -0.000005280 0.000007668 0.000002661 0.000003357 0.000006779 0.000000494 290.11899999999986 AuxInfo=1/0/N:20,21,19,15,14,17,18,16,13,12,11,10,8,9,7,5,6,3,4,2,1/E:(1,2)(6,7)(13,14)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:34OOOOO1O1O1O1O1NCCCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s1s2;s3s4s11;s1s10;s11;s13s14;s2s7;s3s8;s4s9;s16;s17;s18;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000144739 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H13NO9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.11899999999986 0 1 AuxInfo=1/0/N:20,21,19,15,14,17,18,16,13,12,11,10,8,9,7,5,6,3,4,2,1/E:(1,2)(6,7)(13,14)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:34OOOOO1O1O1O1O1NCCCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s1s2;s3s4s11;s1s10;s11;s13s14;s2s7;s3s8;s4s9;s16;s17;s18;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31558.inp" -scrdir="/scratch/" chk=000144739-Freq.chk nprocshared=4 mem=3GB #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 000144739 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 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000192 0.000051 0.144176 0.029688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343281e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1834.7911851462 236 556 236 79 79 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 34 34 34 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 0 290.11899999999986 AuxInfo=1/0/N:20,21,19,15,14,17,18,16,13,12,11,10,8,9,7,5,6,3,4,2,1/E:(1,2)(6,7)(13,14)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:34OOOOO1O1O1O1O1NCCCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s1s2;s3s4s11;s1s10;s11;s13s14;s2s7;s3s8;s4s9;s16;s17;s18;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414394 0.000000 2.949490 2.723105 0.000000 3.693954 2.831064 2.382020 0.000000 3.541621 5.801144 6.092376 6.488746 0.000000 2.771192 4.924968 4.379518 4.783534 2.288682 0.000000 2.864898 2.357586 4.778886 4.941884 5.243034 5.364246 0.000000 3.679478 4.723775 2.355391 3.897754 5.564572 3.514603 6.321941 0.000000 5.113954 4.875617 2.991648 2.339847 7.424339 5.274754 7.028960 3.278129 0.000000 2.459846 4.734567 4.851445 5.237593 1.283805 1.275615 4.608140 4.436247 6.171136 0.000000 1.472358 1.477511 2.461859 2.398604 4.630009 3.527974 2.871952 3.864775 4.249918 3.466578 0.000000 2.442971 2.410995 1.450170 1.470827 5.348550 3.621233 4.347502 2.781405 2.758855 4.072930 1.542733 0.000000 1.439258 3.408771 4.291361 4.559680 2.428103 2.462864 3.031101 4.683747 6.026828 1.589052 2.371375 3.489944 0.000000 2.371133 2.497523 3.836117 2.900285 4.411001 3.639486 3.086885 4.941517 4.861020 3.406616 1.518182 2.580187 2.335825 0.000000 2.366688 3.402736 4.674874 4.133783 3.271288 3.127895 3.152242 5.349766 5.853912 2.511031 2.354333 3.513987 1.510656 1.352283 0.000000 2.932261 1.418358 4.002443 4.193792 5.961887 5.617652 1.245695 5.880071 6.291786 5.114048 2.508337 3.755787 3.587858 3.109827 3.647989 0.000000 3.578316 4.045593 1.437272 3.491009 6.162665 4.281067 5.857375 1.238857 3.180121 4.982785 3.552482 2.457769 4.839616 4.861237 5.472273 5.220799 0.000000 4.872945 4.182583 2.991796 1.420292 7.419245 5.459558 6.353320 3.995655 1.244190 6.158534 3.726048 2.456654 5.741134 4.176873 5.337911 5.568815 3.696875 0.000000 4.297830 2.381399 4.676897 4.950880 7.427268 7.030763 2.468816 6.792728 6.983244 6.582145 3.785005 4.743249 5.078008 4.469585 5.131748 1.510985 5.924541 6.205208 0.000000 4.716043 4.839776 2.394540 4.572846 7.406664 5.666425 6.650383 2.471396 4.103354 6.290927 4.723711 3.743525 6.065755 6.144436 6.793440 5.888117 1.507177 4.647935 6.273430 0.000000 6.082703 4.981720 4.310322 2.396129 8.626841 6.776988 7.101253 5.496597 2.473753 7.397217 4.770228 3.764163 6.858428 4.954987 6.209358 6.257486 5.130275 1.509737 6.699017 5.920915 0.000000 2.647957 3.384569 2.100427 2.139001 4.847339 2.839372 5.020554 2.273176 2.642651 3.572521 2.189487 1.107293 3.436277 2.876919 3.526306 4.630777 2.480732 2.705496 5.745967 3.956338 4.117388 0.000000 2.110249 3.893371 5.057750 5.509804 2.463578 3.268124 2.833659 5.495859 7.051492 2.148961 3.184569 4.431070 1.100563 3.178635 2.235441 3.679043 5.586183 6.747101 5.098953 6.671676 7.839304 4.469284 0.000000 3.406941 2.931379 4.315925 2.760365 5.352210 4.504218 3.708775 5.574674 4.822181 4.382903 2.283919 3.003042 3.402988 1.089029 2.201390 3.577857 5.441530 3.939701 4.735031 6.696621 4.404272 3.366533 4.204393 0.000000 3.403755 4.388451 5.739037 4.998055 3.344535 3.664271 3.812558 6.289487 6.676686 2.942307 3.420091 4.519255 2.291295 2.199195 1.090329 4.476588 6.503784 6.134952 5.923049 7.855154 6.885421 4.437572 2.734066 2.702033 0.000000 4.981896 3.331665 5.717422 5.965289 7.813139 7.707766 2.631467 7.752080 8.051382 7.108697 4.629657 5.733468 5.559548 5.132058 5.612848 2.146749 6.923305 7.251883 1.099382 7.254348 7.700083 6.691637 5.384486 5.399342 6.278212 0.000000 4.854659 2.589214 4.795442 4.665836 8.069218 7.478021 3.214513 7.055694 6.729199 7.142349 4.024643 4.791215 5.656926 4.590783 5.469478 2.159416 6.144675 5.828918 1.102902 6.494672 6.094165 5.854812 5.832585 4.609289 6.233989 1.807734 0.000000 4.428045 2.681497 4.397947 5.145184 7.697385 7.172196 3.133457 6.488774 6.927690 6.816668 4.069980 4.800057 5.419818 5.051265 5.714241 2.149806 5.514379 6.291158 1.104230 5.624220 6.894767 5.805623 5.442963 5.419449 6.603308 1.800764 1.776298 0.000000 4.582800 4.496401 2.560639 4.850487 7.487917 5.999132 6.145444 3.230361 4.851024 6.417797 4.659095 3.985104 5.984635 6.159010 6.786445 5.354097 2.155768 5.172155 5.576225 1.102300 6.372868 4.409729 6.446555 6.755610 7.869829 6.498352 5.886310 4.810149 0.000000 5.452676 5.193266 2.733382 4.534324 8.278501 6.420961 7.221066 3.107813 3.793554 7.106517 5.190615 4.045243 6.818324 6.556825 7.368207 6.329079 2.143415 4.351868 6.568144 1.104706 5.455744 4.338954 7.493407 6.952357 8.425767 7.596498 6.614308 5.925056 1.780796 0.000000 5.331426 5.794598 3.342129 5.501248 7.625620 5.903835 7.450223 2.648754 4.765609 6.598469 5.549225 4.580113 6.594167 6.936189 7.451537 6.788554 2.144309 5.485938 7.226635 1.099303 6.800144 4.587223 7.158505 7.554916 8.484839 8.165800 7.521291 6.543155 1.808302 1.797434 0.000000 6.301819 4.813168 4.384123 2.688304 9.150624 7.394494 6.976552 5.934405 3.145897 7.909776 4.935617 4.064009 7.187568 5.256976 6.581018 6.006898 5.348142 2.150132 6.204956 5.934151 1.104183 4.656959 8.088843 4.700906 7.309896 7.195870 5.488248 6.363364 6.235971 5.388595 6.895647 0.000000 6.143634 5.068172 4.872980 2.621971 8.455935 6.762519 6.961272 6.056762 3.211163 7.287618 4.779345 4.035855 6.715489 4.622219 5.848081 6.236871 5.792065 2.159705 6.772859 6.734852 1.103249 4.343405 7.691235 3.885376 6.384193 7.697858 6.144991 7.137372 7.139655 6.381733 7.622023 1.778152 0.000000 6.973250 6.014962 5.021060 3.343647 9.368646 7.399976 8.165809 5.894895 2.640801 8.142499 5.734101 4.587625 7.749784 5.929832 7.132492 7.320885 5.618697 2.145719 7.744172 6.319367 1.099215 4.778262 8.764311 5.394467 7.780338 8.759616 7.131893 7.879282 6.895402 5.737664 7.103822 1.800688 1.803871 0.000000 C11H13NO9 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 0 290.11899999999986 AuxInfo=1/0/N:20,21,19,15,14,17,18,16,13,12,11,10,8,9,7,5,6,3,4,2,1/E:(1,2)(6,7)(13,14)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:34OOOOO1O1O1O1O1NCCCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s1s2;s3s4s11;s1s10;s11;s13s14;s2s7;s3s8;s4s9;s16;s17;s18;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3420246 0.2501037 0.2045015 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= 11628 NPrTT= 60511 LenC2= 10248 LenP2D= 32525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.02D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 229 229 230 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1156.63013711152 -1155.75309878513 0.877038326396 -1154.32745825036 1.425640534771 -1156.71577927162 -2.388321021260 -1156.25107713792 0.464702133698 -1157.24242141261 -0.991344274688 -1157.24824185286 -0.005820440252 -1157.27415037262 -0.025908519766 -1157.27490860938 -0.000758236761 -1157.27505815695 -0.000149547569 -1157.27510679946 -0.000048642506 -1157.27511091560 -0.000004116142 -1157.27518914823 -0.000078232630 -1157.27518629277 0.000002855458 -1157.27519018307 -0.000003890295 -1157.27519044581 -0.000000262741 -1157.27519045485 -0.000000009041 -1157.27519054708 -0.000000092230 -1157.27519056260 -0.000000015516 -1157.27519056329 -0.000000000695 -1157.27519056328 0.000000000014 -1157.27519056335 -0.000000000070 -1157.27519056 22 1.152429971064e+03 -6.384284328328e+03 2.239787981555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728662. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.48D+02 7.09D+00. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 7.94D+02 7.18D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.74D+00 1.40D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.26D-03 4.37D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.87D-07 5.66D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 15 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.94D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.61D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.75D-15 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.040 -10.066 158.356 -3.144 -3.232 130.808 369.212 -17.043 288.274 -8.160 -8.943 198.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3712.800S 2017-07-22T01:06:15.000+02:00 -18.82628 -18.82509 -18.82152 -18.81829 -18.81567 -18.81564 -18.78148 -18.78113 -18.77224 -14.21301 -10.05819 -10.05222 -10.05084 -10.04011 -10.03537 -10.03032 -9.95751 -9.95344 -9.92390 -9.92085 -9.91284 -1.12456 -1.04778 -1.03387 -1.01027 -1.00124 -0.97343 -0.96345 -0.95080 -0.93742 -0.77438 -0.76378 -0.71902 -0.70215 -0.69809 -0.66934 -0.61300 -0.58385 -0.57304 -0.55226 -0.53930 -0.51509 -0.49547 -0.48483 -0.48096 -0.46782 -0.45295 -0.44849 -0.44541 -0.44406 -0.43605 -0.42973 -0.41893 -0.41869 -0.41588 -0.40468 -0.39235 -0.39091 -0.37884 -0.37633 -0.37010 -0.35724 -0.35466 -0.34931 -0.33595 -0.33445 -0.33302 -0.31941 -0.29775 -0.29004 -0.28517 -0.28455 -0.27770 -0.27257 -0.25553 -0.25300 -0.24647 -0.24041 -0.23680 -0.13514 -0.08632 -0.06717 -0.06553 -0.05365 0.01639 0.03663 0.04145 0.06943 0.07310 0.08794 0.09095 0.09366 0.09629 0.09923 0.10563 0.11610 0.12238 0.12588 0.12849 0.13603 0.14170 0.14513 0.14971 0.15362 0.15713 0.16022 0.16308 0.16414 0.17145 0.17692 0.18321 0.20431 0.21244 0.22896 0.23135 0.23467 0.23858 0.23959 0.24723 0.25379 0.25757 0.26372 0.26452 0.27206 0.27742 0.28759 0.29889 0.30974 0.32315 0.33132 0.33687 0.35333 0.35577 0.36234 0.36304 0.37477 0.38451 0.40298 0.41663 0.41822 0.44552 0.45148 0.46998 0.47708 0.48401 0.49256 0.50099 0.50716 0.52718 0.53357 0.53702 0.55077 0.56106 0.58929 0.60195 0.60928 0.61805 0.63276 0.64585 0.65518 0.66040 0.67421 0.67962 0.69890 0.71642 0.73954 0.74985 0.76642 0.78506 0.79180 0.80128 0.82821 0.83696 0.84733 0.85886 0.86216 0.87286 0.88911 0.90531 0.92386 0.92908 0.93448 0.94927 0.96307 0.98297 1.00135 1.01397 1.02789 1.03769 1.04556 1.06275 1.06578 1.07744 1.08236 1.08474 1.09600 1.12368 1.17036 1.20690 1.25849 1.26330 1.27111 1.28975 1.31238 1.37692 1.42594 1.59838 1.61219 1.63637 1.65531 1.70349 1.70521 1.76126 1.82820 1.87180 22.33929 22.35014 22.36258 22.37495 22.46252 22.49518 22.58062 22.59574 22.59824 22.60585 22.66310 31.25324 41.43938 41.47952 41.50130 41.50662 41.51395 41.52129 41.53579 41.54512 41.56459 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 O O O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.232720 -0.252675 -0.245310 -0.259703 -0.197641 -0.164500 -0.227082 -0.195844 -0.210529 0.132454 0.228844 -0.036845 -0.090382 -0.227098 -0.188449 0.329579 0.328054 0.323158 -0.752780 -0.756071 -0.757117 0.312137 0.304622 0.292554 0.275287 0.246589 0.251842 0.258163 0.251492 0.256362 0.248860 0.255823 0.247233 0.251690 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 21 O O O O O O O O O N C C C C C C C C C C C -0.232720 -0.252675 -0.245310 -0.259703 -0.197641 -0.164500 -0.227082 -0.195844 -0.210529 0.132454 0.228844 0.275292 0.214240 0.065456 0.086839 0.329579 0.328054 0.323158 0.003814 0.000644 -0.002371 0.00000 -8.86310768e-01 2.69515376e+00 -5.82762267e-01 1.77039838e+02 -1.00661870e+01 1.58355853e+02 -3.14449833e+00 -3.23206760e+00 1.30807987e+02 -32.4206 -7.5491 -2.7299 -0.0003 0.0002 0.0009 6.1502 23.0987 32.1278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.2367 22.9952 32.0817 32.3925 41.9065 45.3698 59.3838 61.4258 72.5560 76.4097 78.5230 88.4047 120.0314 129.3989 153.1139 198.1070 201.9380 222.0210 231.6835 268.8929 279.8130 324.7970 336.6845 364.3850 393.1818 426.6946 478.6886 504.6041 507.1528 548.1357 560.3864 562.5857 584.4725 623.3989 632.8312 665.4044 679.3188 704.6315 747.5519 781.5294 803.5906 810.7276 822.1889 830.1916 894.7649 923.9808 943.8126 949.2228 965.6199 969.6337 982.9538 986.7001 1014.8460 1032.2251 1041.2328 1041.4907 1042.4746 1089.1756 1118.0098 1160.5598 1165.6370 1172.5644 1187.6157 1198.2780 1234.7844 1267.8307 1306.9503 1324.1966 1348.5553 1382.5012 1383.9601 1384.9690 1443.4696 1450.3683 1450.9147 1451.6427 1452.4196 1453.0141 1453.6606 1626.1832 1665.8437 1674.8211 1702.6014 3008.9435 3009.3777 3009.7756 3035.3205 3097.1178 3098.5069 3099.1689 3100.7129 3144.5991 3144.7470 3146.1454 3203.6796 3233.8152 1.0966 5.2965 4.4564 1.4875 8.6534 3.8997 3.6033 4.1644 3.1637 3.4714 2.8291 1.7750 6.0275 7.4042 5.6557 5.9077 9.4086 6.8279 7.9067 4.6123 6.0204 4.5237 5.9952 4.5924 5.1097 5.1316 4.2621 4.8402 4.3598 3.1643 3.5227 3.1645 5.7806 6.6458 5.9830 3.4608 8.3242 5.3882 3.3386 7.2222 6.8827 3.2054 4.2215 6.9384 6.9344 9.0365 1.3667 3.9554 3.1633 2.7602 2.0144 2.1340 3.1310 3.0178 1.6684 1.6757 1.6626 3.7524 1.4320 2.8041 2.8351 2.1491 3.7096 3.4316 2.5613 1.4864 1.8021 1.2804 1.4786 1.2355 1.2424 1.2524 7.9032 1.0484 1.0576 1.0568 1.0537 1.0491 1.0488 6.9773 9.9924 10.0707 10.3142 1.0368 1.0366 1.0372 1.0858 1.0971 1.0968 1.0882 1.0961 1.1016 1.1011 1.1016 1.0891 1.1093 0.0007 0.0017 0.0027 0.0009 0.0090 0.0047 0.0075 0.0093 0.0098 0.0119 0.0103 0.0082 0.0512 0.0730 0.0781 0.1366 0.2261 0.1983 0.2501 0.1965 0.2777 0.2812 0.4004 0.3593 0.4654 0.5505 0.5754 0.7261 0.6607 0.5601 0.6518 0.5901 1.1635 1.5217 1.4117 0.9028 2.2633 1.5762 1.0993 2.5990 2.6187 1.2413 1.6813 2.8175 3.2710 4.5454 0.7173 2.0998 1.7378 1.5290 1.1468 1.2241 1.8999 1.8945 1.0657 1.0709 1.0645 2.6228 1.0546 2.2252 2.2696 1.7409 3.0826 2.9031 2.3008 1.4077 1.8136 1.3229 1.5843 1.3914 1.4021 1.4154 9.7021 1.2993 1.3117 1.3121 1.3096 1.3050 1.3057 10.8712 16.3377 16.6436 17.6161 5.5309 5.5311 5.5361 5.8941 6.2004 6.2041 6.1581 6.2092 6.4181 6.4156 6.4243 6.5861 6.8351 1.5449 0.0733 0.7590 1.6210 1.2358 0.8279 2.8336 0.8431 0.6527 0.2796 1.6300 0.4370 5.5060 6.5877 3.7642 11.9292 2.3638 1.0614 2.9878 0.6608 1.1134 8.1239 1.4788 7.3652 6.6031 7.1482 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