Gaussian 09 GINC-KIMIK2034 CBGUSER 000146352 EM64L-G09RevD.01 21-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 278.2223999999998 0 1 AuxInfo=1/0/N:18,16,17,14,15,20,9,10,13,19,12,8,11,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.3,13.3,14.1,17.1,19.1/rA:35SOO1O1NNN1CCCC3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s1s6;s2s3s8;s6;s4s5;s12;s12;s14;s15;s13;s16s17;s7s19;s8;s9;s9;s5;s10;s10;s6;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26642.inp" -scrdir="/scratch/" chk=000146352.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146352 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 9 10 11 35 11 13 8 13 24 10 12 27 20 9 11 21 22 23 25 26 14 15 18 16 28 17 29 19 30 19 31 32 33 34 20 1.8236 1.8178 1.3545 0.9809 1.2251 1.2283 1.4415 1.3862 1.0162 1.4451 1.3853 1.0136 1.1621 1.5308 1.5197 1.0979 1.0957 1.0956 1.0949 1.0948 1.4077 1.4075 1.5052 1.3949 1.0868 1.3949 1.0878 1.3948 1.0874 1.395 1.0873 1.0935 1.0934 1.0939 1.4289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 8 8 13 10 10 12 5 5 5 9 9 11 1 1 1 8 8 22 1 1 1 6 6 25 2 2 3 6 6 14 4 4 5 12 12 16 12 12 17 14 14 19 15 15 19 13 13 13 32 32 33 16 16 17 1 2 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 10 35 13 24 24 12 27 27 9 11 21 11 21 21 8 22 23 22 23 23 6 25 26 25 26 26 3 8 8 14 15 15 5 18 18 16 28 28 17 29 29 19 30 30 19 31 31 32 33 34 33 34 34 17 20 20 98.8627 111.9614 123.2855 117.8517 118.8578 123.8974 117.9297 118.1728 111.9711 111.9246 106.5719 112.3586 108.1006 105.4496 113.7667 107.4872 108.2475 109.255 109.9426 107.9617 111.0135 108.0358 107.7471 110.3072 110.1511 109.5191 122.9511 113.2866 123.758 120.9047 120.8731 118.2222 125.7762 121.8439 112.371 120.8874 121.5296 117.5829 120.8931 120.0681 119.0388 120.0013 119.166 120.8327 119.9958 119.1478 120.8564 109.7036 109.5029 110.2206 109.2309 108.6728 109.4899 120.0001 120.0032 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 7 7 20 20 19 19 30 30 -1 -2 179.9914 estimate D2E/DX2|estimate D2E/DX2 180.0006 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 10 10 10 9 9 9 35 35 13 13 13 24 24 24 8 8 24 24 12 12 12 27 27 27 10 10 27 27 5 5 5 11 11 11 21 21 21 5 5 9 9 21 21 6 6 15 15 6 6 14 14 4 4 4 5 5 5 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 10 10 10 11 11 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 22 23 6 25 26 3 8 9 11 21 9 11 21 4 18 4 18 1 25 26 1 25 26 14 15 14 15 1 22 23 1 22 23 1 22 23 2 3 2 3 2 3 16 28 16 28 17 29 17 29 32 33 34 32 33 34 19 30 19 30 19 31 19 31 17 20 17 20 16 20 16 20 178.2935 57.1939 -59.1857 176.9113 -62.0198 56.2195 0.295 179.5724 88.0399 -144.7632 -29.9678 -91.1434 36.0535 150.8489 0.0056 178.9341 179.1811 -1.8904 -178.4466 61.8308 -59.1859 1.6588 -118.0638 120.9194 0.0038 -179.9423 179.8982 -0.0479 67.2518 -172.6412 -54.3317 -59.7113 60.3957 178.7052 -175.6551 -55.5482 62.7613 -5.0431 174.2277 121.945 -58.7843 -120.5247 58.746 -179.9386 -0.0275 0.009 179.9201 179.9446 -0.0339 -0.003 -179.9814 -11.4931 108.3743 -131.1181 169.5302 -70.6024 49.9052 -0.0116 179.9877 -179.9261 0.0731 -0.0003 179.9961 179.9784 -0.0253 0.0081 -179.9575 -179.9911 0.0433 -0.0022 179.9634 -179.9985 -0.0329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 176 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 9351 LenP2D= 29046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.98D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00317 0.00381 0.00387 0.00644 0.00859 0.01091 0.01191 0.01633 0.01867 0.01975 0.02045 0.02075 0.02136 0.02150 0.02157 0.02158 0.02163 0.02263 0.02310 0.02953 0.03536 0.03943 0.04384 0.05288 0.05577 0.05752 0.05860 0.06435 0.06896 0.07041 0.07106 0.07588 0.08126 0.11540 0.11817 0.14244 0.14629 0.14862 0.15728 0.15968 0.15978 0.16002 0.16007 0.16086 0.16133 0.16241 0.16443 0.17921 0.19446 0.20606 0.20767 0.22041 0.22674 0.22942 0.23206 0.23958 0.24033 0.24569 0.24777 0.25555 0.25626 0.26602 0.26834 0.30221 0.30876 0.31696 0.32170 0.33983 0.34299 0.34367 0.34394 0.34435 0.34502 0.34747 0.34922 0.35101 0.35124 0.35196 0.35528 0.39385 0.40023 0.40966 0.41574 0.41947 0.43336 0.44927 0.45132 0.45786 0.46034 0.46522 0.47640 0.48486 0.50868 0.51243 0.54595 0.85757 0.92072 1.22622 RFO step: Lambda=-6.90096940D-08. 1 2 0.00089026 0.00000089 0.00000040 0.00000026 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 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 D71 D72 D73 3.58348 3.67420 2.63552 1.88189 2.36565 2.40103 2.76680 2.62155 1.92774 2.71405 2.65078 1.93079 2.26345 2.92875 2.88341 2.10359 2.07963 2.07978 2.08357 2.07332 2.69800 2.70002 2.87677 2.65391 2.06714 2.64802 2.07314 2.69019 2.06887 2.69186 2.06847 2.08542 2.08537 2.08493 2.71247 1.77400 1.91254 2.09450 2.07225 2.11500 2.22070 2.02631 2.02310 1.97068 1.96156 1.85878 1.93009 1.85442 1.88137 1.96395 1.89355 1.87031 1.93834 1.89453 1.90112 2.01782 1.76266 1.87293 1.93735 1.94761 1.91549 2.12904 1.97492 2.17917 2.14998 2.06325 2.06963 2.11395 2.14502 2.02421 2.09599 2.11634 2.07080 2.11195 2.08557 2.08567 2.11714 2.08374 2.08230 2.10287 2.09389 2.08642 1.90507 1.90215 1.98031 1.87029 1.90072 1.90218 2.06877 2.10808 2.10633 3.14178 3.14051 1.83925 -0.31259 -2.36275 1.26674 -2.92435 -0.91890 -0.01153 3.12037 1.48331 -2.60178 -0.54538 -1.71519 0.48291 2.53931 -0.01688 3.12558 -3.10015 0.04231 -1.77387 2.51546 0.37282 1.18641 -0.80745 -2.95009 -0.10536 3.06409 -3.06592 0.10353 1.13655 -3.02002 -0.93046 -1.07834 1.04828 3.13784 -3.11536 -0.98874 1.10081 0.21313 -2.93849 2.43306 -0.71855 -1.82984 1.30172 -3.10729 0.04515 0.00635 -3.12439 3.11130 -0.02734 -0.00374 3.14080 -1.03311 1.00420 3.12702 2.10761 -2.13827 -0.01545 -0.00365 3.14142 3.12737 -0.01075 -0.00165 3.14045 3.13699 -0.00410 -0.00176 -3.14144 3.13636 -0.00333 0.00440 -3.13910 -3.13769 0.00200 0.00001 0.00008 -0.00005 0.00000 0.00002 -0.00003 -0.00003 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00048 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00011 0.00012 0.00001 0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00005 0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00016 0.00012 0.00001 -0.00012 0.00006 -0.00018 0.00003 0.00004 0.00013 0.00005 0.00018 -0.00018 -0.00004 -0.00014 0.00013 0.00006 -0.00008 -0.00018 0.00009 -0.00001 0.00012 0.00000 -0.00024 0.00002 0.00007 0.00002 0.00003 0.00003 -0.00006 -0.00007 0.00003 0.00004 0.00003 0.00005 -0.00008 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00008 -0.00016 0.00015 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00008 -0.00029 -0.00019 -0.00016 0.00064 0.00072 0.00065 0.00020 0.00002 -0.00034 -0.00044 -0.00047 -0.00125 -0.00135 -0.00138 -0.00019 -0.00011 0.00075 0.00083 0.00104 0.00095 0.00087 0.00031 0.00022 0.00013 -0.00047 -0.00072 0.00026 0.00001 0.00006 0.00010 0.00003 0.00004 0.00007 0.00001 0.00032 0.00035 0.00028 -0.00074 -0.00093 -0.00068 -0.00086 -0.00090 -0.00109 -0.00004 0.00013 0.00021 0.00038 -0.00003 -0.00005 -0.00026 -0.00029 0.00029 0.00051 0.00045 0.00021 0.00043 0.00037 -0.00003 0.00000 -0.00020 -0.00016 0.00013 0.00003 0.00015 0.00005 -0.00011 -0.00005 -0.00014 -0.00008 0.00006 0.00001 0.00016 0.00010 0.00002 0.00028 -0.00009 0.00000 0.00002 -0.00005 -0.00009 0.00003 -0.00002 -0.00011 -0.00003 -0.00001 0.00000 0.00000 0.00009 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00013 0.00005 -0.00008 0.00009 -0.00002 -0.00005 0.00008 -0.00004 -0.00008 0.00005 -0.00002 -0.00005 -0.00002 0.00013 -0.00014 0.00009 -0.00006 0.00006 -0.00004 0.00009 -0.00001 -0.00011 -0.00013 0.00010 0.00001 0.00013 -0.00002 0.00002 0.00000 -0.00006 0.00003 0.00002 -0.00014 0.00009 0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00002 0.00003 -0.00011 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00013 -0.00003 -0.00008 -0.00020 0.00034 0.00039 0.00043 -0.00012 0.00014 0.00046 0.00036 0.00054 0.00024 0.00015 0.00032 -0.00012 -0.00011 0.00010 0.00011 0.00019 0.00026 0.00002 0.00013 0.00020 -0.00005 -0.00037 -0.00016 -0.00031 -0.00011 -0.00042 -0.00036 -0.00024 -0.00038 -0.00032 -0.00020 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0.00004 0.00000 0.00003 0.00006 -0.00012 0.00003 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00005 -0.00032 -0.00027 -0.00036 0.00098 0.00111 0.00108 0.00008 0.00017 0.00012 -0.00007 0.00007 -0.00101 -0.00120 -0.00106 -0.00031 -0.00022 0.00085 0.00094 0.00123 0.00122 0.00089 0.00043 0.00042 0.00009 -0.00084 -0.00089 -0.00005 -0.00010 -0.00035 -0.00026 -0.00021 -0.00034 -0.00025 -0.00019 -0.00018 -0.00009 -0.00003 -0.00079 -0.00071 -0.00083 -0.00075 -0.00103 -0.00095 0.00008 0.00008 0.00013 0.00012 -0.00014 -0.00016 -0.00018 -0.00020 0.00054 0.00063 0.00063 0.00045 0.00054 0.00054 0.00000 -0.00003 0.00001 -0.00002 0.00009 0.00003 0.00011 0.00005 -0.00009 -0.00007 -0.00006 -0.00003 0.00005 0.00002 0.00010 0.00008 3.58357 3.67495 2.63540 1.88187 2.36568 2.40100 2.76669 2.62160 1.92773 2.71384 2.65088 1.93078 2.26347 2.92873 2.88354 2.10359 2.07964 2.07978 2.08354 2.07332 2.69798 2.69997 2.87685 2.65389 2.06714 2.64803 2.07314 2.69022 2.06888 2.69186 2.06847 2.08541 2.08535 2.08493 2.71247 1.77430 1.91270 2.09443 2.07223 2.11504 2.22047 2.02642 2.02310 1.97073 1.96166 1.85894 1.92986 1.85436 1.88137 1.96394 1.89369 1.87018 1.93822 1.89459 1.90119 2.01793 1.76255 1.87255 1.93747 1.94770 1.91563 2.12906 1.97497 2.17911 2.14985 2.06331 2.06969 2.11384 2.14516 2.02418 2.09595 2.11632 2.07087 2.11193 2.08559 2.08566 2.11714 2.08379 2.08225 2.10284 2.09392 2.08642 1.90510 1.90220 1.98019 1.87032 1.90070 1.90221 2.06880 2.10806 2.10632 3.14182 3.14046 1.83893 -0.31285 -2.36311 1.26772 -2.92324 -0.91782 -0.01144 3.12053 1.48342 -2.60185 -0.54531 -1.71620 0.48170 2.53825 -0.01719 3.12535 -3.09929 0.04324 -1.77263 2.51668 0.37370 1.18684 -0.80703 -2.95001 -0.10620 3.06321 -3.06597 0.10343 1.13619 -3.02028 -0.93067 -1.07868 1.04803 3.13764 -3.11554 -0.98883 1.10078 0.21234 -2.93919 2.43223 -0.71930 -1.83088 1.30077 -3.10721 0.04523 0.00648 -3.12427 3.11116 -0.02750 -0.00392 3.14060 -1.03257 1.00483 3.12765 2.10806 -2.13772 -0.01491 -0.00365 3.14139 3.12738 -0.01077 -0.00156 3.14048 3.13710 -0.00405 -0.00185 -3.14151 3.13630 -0.00336 0.00445 -3.13908 -3.13759 0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.004330 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.405535e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 9 10 11 35 11 13 8 13 24 10 12 27 20 9 11 21 22 23 25 26 14 15 18 16 28 17 29 19 30 19 31 32 33 34 20 1.8963 1.9443 1.3947 0.9959 1.2518 1.2706 1.4641 1.3873 1.0201 1.4362 1.4027 1.0217 1.1978 1.5498 1.5258 1.1132 1.1005 1.1006 1.1026 1.0972 1.4277 1.4288 1.5223 1.4044 1.0939 1.4013 1.0971 1.4236 1.0948 1.4245 1.0946 1.1036 1.1035 1.1033 1.4354 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 8 8 13 10 10 12 5 5 5 9 9 11 1 1 1 8 8 22 1 1 1 6 6 25 2 2 3 6 6 14 4 4 5 12 12 16 12 12 17 14 14 19 15 15 19 13 13 13 32 32 33 16 16 17 1 2 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 10 35 13 24 24 12 27 27 9 11 21 11 21 21 8 22 23 22 23 23 6 25 26 25 26 26 3 8 8 14 15 15 5 18 18 16 28 28 17 29 29 19 30 30 19 31 31 32 33 34 33 34 34 17 20 20 101.6427 109.5804 120.0059 118.7313 121.1804 127.2369 116.0988 115.9153 112.9116 112.3892 106.5002 110.586 106.2506 107.7946 112.5262 108.4921 107.161 111.0589 108.5488 108.926 115.6124 100.993 107.3107 111.002 111.59 109.7496 121.9852 113.1547 124.8575 123.185 118.2154 118.5809 121.1206 122.9008 115.9785 120.0915 121.2572 118.6484 121.0055 119.4943 119.4999 121.3032 119.3894 119.3071 120.4857 119.971 119.5433 109.1525 108.9849 113.4634 107.1597 108.9033 108.9867 118.5319 120.7839 120.6841 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 7 20 19 30 -1 180.0105 -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 10 10 10 9 9 9 35 35 13 13 13 24 24 24 8 8 24 24 12 12 12 27 27 27 10 10 27 27 5 5 5 11 11 11 21 21 21 5 5 9 9 21 21 6 6 15 15 6 6 14 14 4 4 4 5 5 5 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 10 10 10 11 11 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 22 23 6 25 26 3 8 9 11 21 9 11 21 4 18 4 18 1 25 26 1 25 26 14 15 14 15 1 22 23 1 22 23 1 22 23 2 3 2 3 2 3 16 28 16 28 17 29 17 29 32 33 34 32 33 34 19 30 19 30 19 31 19 31 17 20 17 20 16 20 16 105.3813 -17.91 -135.3759 72.5789 -167.5529 -52.6489 -0.6605 178.7838 84.9872 -149.071 -31.2479 -98.2733 27.6685 145.4917 -0.9671 179.0823 -177.6252 2.4241 -101.6352 144.1252 21.3608 67.9761 -46.2636 -169.028 -6.0365 175.5596 -175.6641 5.932 65.1194 -173.0342 -53.3115 -61.7844 60.062 179.7847 -178.4972 -56.6508 63.072 12.2116 -168.3628 139.4042 -41.1702 -104.8424 74.5833 -178.0347 2.5871 0.3637 -179.0144 178.2643 -1.5664 -0.2146 179.9547 -59.1926 57.5367 179.1649 120.7571 -122.5137 -0.8854 -0.2092 179.99 179.1851 -0.6157 -0.0943 179.9344 179.7363 -0.2349 -0.1008 -179.9915 179.7002 -0.1905 0.2522 -179.857 -179.7764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.2223999999998 AuxInfo=1/0/N:18,16,17,14,15,20,9,10,13,19,12,8,11,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.3,13.3,14.1,17.1,19.1/rA:35SOO1O1NNN1CCCC3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s1s6;s2s3s8;s6;s4s5;s12;s12;s14;s15;s13;s16s17;s7s19;s8;s9;s9;s5;s10;s10;s6;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.764414 0.000000 3.758474 2.267285 0.000000 4.893871 4.697474 5.148918 0.000000 3.273439 2.597608 3.610672 2.328334 0.000000 2.697540 6.356878 6.073278 7.102962 5.847676 0.000000 9.402566 13.087521 12.372030 12.981681 12.358029 6.791220 0.000000 2.814049 2.402440 2.424808 2.902928 1.441544 5.416444 11.848752 0.000000 1.823614 3.517430 3.048131 3.544912 2.464245 4.095025 10.346354 1.530769 0.000000 1.817811 5.503656 5.015027 5.881083 4.788126 1.445102 7.691491 4.197692 2.766129 0.000000 3.237594 1.354465 1.225104 4.248343 2.454316 5.826191 12.381582 1.519741 2.534321 4.769336 0.000000 4.041919 7.721270 7.286770 8.187968 7.133113 1.385324 5.405896 6.670918 5.262534 2.498084 7.127665 0.000000 4.311463 3.861597 4.779463 1.228315 1.386194 6.666596 12.878081 2.488558 3.308513 5.572361 3.697382 7.855844 0.000000 4.704218 8.394130 7.680910 8.318723 7.600860 2.429795 4.836498 7.018204 5.510995 2.914284 7.613099 1.407689 8.192421 0.000000 5.095333 8.647391 8.370934 9.389682 8.207715 2.429282 4.836584 7.844304 6.510128 3.779566 8.197560 1.407537 8.961191 2.415927 0.000000 6.094903 9.782406 9.011738 9.581813 8.970732 3.705480 3.503141 8.391678 6.875206 4.309198 8.990450 2.437917 9.508372 1.394919 2.789722 0.000000 6.401621 10.000588 9.606689 10.525019 9.490390 3.705155 3.503281 9.093873 7.699318 4.935736 9.490494 2.437849 10.178216 2.789761 1.394913 2.415995 0.000000 5.170363 4.548802 5.947266 2.392733 2.403179 7.383445 13.570601 3.782473 4.566642 6.489210 4.771134 8.571283 1.505164 9.040125 9.537071 10.330145 10.767689 0.000000 6.824442 10.510481 9.892275 10.611177 9.829563 4.200308 2.590912 9.334941 7.856332 5.148110 9.842905 2.814985 10.423436 2.415979 2.416044 1.394796 1.394953 11.127452 0.000000 8.245268 11.930955 11.253660 11.907166 11.220480 5.629169 1.162051 10.716763 9.222707 6.546167 11.240027 4.243846 11.769949 3.722640 3.722658 2.445457 2.445512 12.467463 1.428861 0.000000 3.760750 3.084908 2.693287 2.555838 2.046029 6.228851 12.408599 1.097895 2.143110 4.905311 2.098558 7.402815 2.581637 7.579294 8.649871 8.913877 9.840338 4.024506 9.957383 11.301528 0.000000 2.393091 3.987012 2.828088 4.254647 3.392905 4.246521 10.160030 2.156376 1.095673 2.864140 2.776845 5.284086 4.211382 5.360375 6.587175 6.677248 7.696983 5.561176 7.735629 9.061302 2.434093 0.000000 2.403529 4.382144 4.057050 3.081120 2.685937 4.244011 10.142665 2.165063 1.095553 2.894894 3.477533 5.275464 3.077375 5.363287 6.565728 6.674664 7.674325 4.319852 7.721102 9.045002 2.491643 1.772307 0.000000 3.266839 2.286530 3.847543 3.208078 1.016227 5.811008 12.466770 2.116497 3.011434 4.949909 2.629782 7.147883 2.077023 7.791538 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AuxInfo=1/0/N:18,16,17,14,15,20,9,10,13,19,12,8,11,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.3,13.3,14.1,17.1,19.1/rA:35SOO1O1NNN1CCCC3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s1s6;s2s3s8;s6;s4s5;s12;s12;s14;s15;s13;s16s17;s7s19;s8;s9;s9;s5;s10;s10;s6;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.054835 0.000000 3.575278 2.315557 0.000000 4.785355 4.632995 5.152945 0.000000 3.316726 2.647764 3.666925 2.315352 0.000000 2.873543 5.830470 4.183845 6.860629 5.774415 0.000000 8.941416 9.981606 7.761910 10.008747 10.133094 6.894160 0.000000 2.872236 2.438605 2.465502 2.782058 1.464130 4.751044 8.717434 0.000000 1.896295 3.665350 2.946122 3.372851 2.512459 3.517984 8.009483 1.549827 0.000000 1.944300 4.627738 3.319918 6.296593 4.815131 1.436215 7.885189 3.928141 2.977308 0.000000 3.264132 1.394659 1.251847 4.182161 2.484696 4.715190 8.680103 1.525837 2.528461 3.694154 0.000000 3.857417 6.242800 4.245458 7.031012 6.252182 1.402735 5.493073 5.017148 3.849060 2.543331 4.977188 0.000000 4.306663 3.880300 4.859515 1.270572 1.387267 6.739854 10.648179 2.469754 3.287237 5.943918 3.720732 7.128084 0.000000 4.282057 5.650200 3.426960 6.758917 6.004933 2.489659 4.923714 4.614265 3.805855 3.056175 4.355707 1.427721 6.910598 0.000000 4.973561 7.624637 5.616448 7.913461 7.415727 2.429864 4.915121 6.208701 4.925612 3.801289 6.325752 1.428790 8.151484 2.455934 0.000000 5.592116 6.619740 4.347035 7.416873 6.976847 3.756843 3.577366 5.534931 4.838922 4.457980 5.316625 2.453835 7.753418 1.404387 2.815678 0.000000 6.137110 8.364367 6.218137 8.478799 8.218839 3.722319 3.576331 6.917288 5.759831 4.999565 7.018743 2.463263 8.873411 2.834127 1.401270 2.448046 0.000000 5.254281 4.698658 6.106045 2.456234 2.468218 7.922999 12.163041 3.835827 4.619644 7.027325 4.892067 8.459632 1.522319 8.328893 9.486597 9.234048 10.286181 0.000000 6.420780 7.940405 5.700769 8.265270 8.041895 4.261259 2.633141 6.641424 5.741962 5.286615 6.602316 2.859938 8.709521 2.465038 2.453156 1.423588 1.424471 10.187989 0.000000 7.785452 9.014954 6.775244 9.162734 9.146921 5.696483 1.197764 7.730859 6.945861 6.699782 7.692715 4.295311 9.725578 3.776217 3.766661 2.485664 2.485198 11.230852 1.435376 0.000000 3.827490 3.048531 2.874705 2.398571 2.075725 5.357160 8.344847 1.113172 2.146319 4.740527 2.146039 5.356706 2.551646 4.771995 6.440386 5.440382 6.946825 4.031823 6.518144 7.453997 0.000000 2.476049 4.124921 2.744829 4.077938 3.456826 3.011429 6.920006 2.199720 1.100493 2.809068 2.791059 2.988547 4.203372 2.793406 4.053054 3.751481 4.763808 5.616632 4.656429 5.851878 2.466399 0.000000 2.457393 4.497157 3.995201 2.866377 2.706769 4.118361 8.303826 2.167588 1.100575 3.796385 3.470741 4.408752 3.015159 4.517372 5.255572 5.419759 6.047599 4.301932 6.138187 7.280298 2.472106 1.791098 0.000000 3.388359 2.357054 3.850199 3.233802 1.020114 6.003917 10.822847 2.149476 3.122221 4.867169 2.642894 6.646558 2.104877 6.450258 7.881128 7.524885 8.778501 2.629807 8.639475 9.802064 2.944280 4.082825 3.458286 0.000000 2.411131 5.049110 4.049513 7.068563 5.391952 2.100826 8.758323 4.709609 3.870977 1.102576 4.360652 3.369429 6.568248 3.992047 4.493869 5.378772 5.762253 7.490798 6.152872 7.570811 5.626613 3.863626 4.643933 5.253371 0.000000 2.500706 3.976533 2.403524 6.247870 4.674260 2.103828 7.607058 3.629533 3.037579 1.097154 3.029907 2.719406 5.895756 2.691273 4.123977 4.056843 5.120978 7.049261 5.114355 6.459359 4.371986 2.740359 4.039102 4.723224 1.799154 0.000000 3.184546 6.614952 5.131383 7.311134 6.309458 1.021727 7.367768 5.428313 4.070629 2.097079 5.547473 2.065027 7.188693 3.373843 2.550011 4.518601 3.947813 8.284093 4.771747 6.183015 6.066105 3.697196 4.475260 6.517632 2.407870 2.993650 0.000000 3.915369 4.643051 2.375468 6.306344 5.311773 2.773803 5.721874 3.914367 3.405417 2.786337 3.402373 2.203565 6.329690 1.093882 3.459917 2.154512 3.927628 7.720616 3.443389 4.639056 4.140276 2.520539 4.299024 5.681604 3.716050 2.082496 3.776166 0.000000 5.148745 8.248540 6.386367 8.362213 7.860532 2.647249 5.732603 6.779097 5.376987 4.079809 6.993824 2.188245 8.558803 3.451199 1.097057 3.912731 2.163577 9.807446 3.443900 4.646556 7.101613 4.653884 5.591242 8.281671 4.593383 4.639877 2.320146 4.373565 0.000000 6.172682 6.523136 4.274590 7.504332 7.106450 4.647249 3.556337 5.642727 5.231211 5.126235 5.290461 3.443088 7.869342 2.163318 3.910474 1.094801 3.440350 9.364970 2.179673 2.708465 5.408677 4.175803 5.859027 7.666644 6.052297 4.532337 5.488024 2.466124 5.007528 0.000000 7.030144 9.431069 7.304701 9.288673 9.164682 4.595267 3.558531 7.898714 6.684356 5.945194 8.077903 3.453350 9.745503 3.928714 2.166599 3.441609 1.094589 11.142080 2.182860 2.711391 7.898170 5.721297 6.862812 9.748810 6.646835 6.152985 4.638133 5.022170 2.488311 4.347136 0.000000 5.472545 5.621201 6.843361 2.777388 3.190924 8.137402 12.482635 4.472923 4.945969 7.348725 5.675274 8.715372 2.153515 8.735255 9.631632 9.647559 10.462278 1.103556 10.487747 11.543156 4.678479 5.960123 4.417063 3.403721 7.790235 7.521444 8.374745 8.236038 9.848824 9.872378 11.248549 0.000000 6.241696 5.153809 6.663347 2.764848 3.199711 8.831773 12.637945 4.470778 5.426897 7.943875 5.448573 9.271543 2.151338 9.019705 10.300124 9.828657 11.010755 1.103528 10.808800 11.767792 4.450836 6.347532 5.117293 3.400194 8.450959 7.872014 9.247526 8.378838 10.683745 9.858130 11.870283 1.776007 0.000000 5.165734 4.401860 6.079109 3.369467 2.580067 7.954365 12.650185 4.043807 4.874908 6.912893 4.841264 8.627215 2.207309 8.528449 9.737307 9.539129 10.629341 1.103299 10.557759 11.670963 4.471286 5.917910 4.740681 2.293468 7.232301 6.926798 8.311719 7.845731 10.032580 9.684534 11.523912 1.795552 1.796463 0.000000 4.631702 0.995851 2.394718 5.596917 3.640002 6.073965 10.076018 3.301806 4.401585 4.851732 1.966646 6.455421 4.872268 5.775029 7.867875 6.711910 8.575085 5.648674 8.083172 9.129247 3.853610 4.705379 5.324636 3.288346 5.176251 4.059711 6.908817 4.707865 8.531885 6.542050 9.661624 6.586548 6.061121 5.283218 0.000000 0.5075306 0.1348599 0.1273792 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10050 LenP2D= 31350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1290.74122474720 -1290.59638319191 0.144841555299 -1290.97414009966 -0.377756907758 -1290.97136073592 0.002779363748 -1291.09739979991 -0.126039063998 -1291.14304314844 -0.045643348526 -1291.14424315573 -0.001200007287 -1291.14461722029 -0.000374064565 -1291.14467470668 -0.000057486388 -1291.14468283717 -0.000008130488 -1291.14468668832 -0.000003851148 -1291.14468580494 0.000000883373 -1291.14468709977 -0.000001294824 -1291.14468707296 0.000000026805 -1291.14468715029 -0.000000077325 -1291.14468715233 -0.000000002043 -1291.14468715245 -0.000000000118 -1291.14468715250 -0.000000000049 -1291.14468715251 -0.000000000010 -1291.14468715 19 1.287059938586e+03 -6.068752761116e+03 1.971209819264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70756155e+00 -7.13339574e-01 1.67244768e+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 16 8 8 8 7 7 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 -0.012360195 -0.012611883 0.040686473 -0.011009088 0.010458641 0.027420152 0.008276994 -0.028074145 -0.023208274 0.002896494 0.009686209 -0.054341843 -0.001528224 0.005090119 0.005177801 -0.002483670 -0.003018932 0.010950454 0.074604797 0.011485510 -0.015435142 -0.002625036 0.004646975 0.004899484 0.002872450 0.000589111 -0.025283765 0.015335064 0.004203882 -0.012582238 0.006449941 0.015873179 -0.006522774 -0.012458487 -0.000471720 -0.002709778 -0.001118847 -0.010942852 0.042759981 -0.000129328 0.004449401 -0.014954939 0.005391603 -0.003066676 0.011702726 -0.011781750 0.002047559 -0.010035228 -0.008339719 -0.005913496 0.017214569 -0.000015988 0.005407106 0.005274095 0.024056359 0.004285811 -0.006764116 -0.065725126 -0.010183364 0.013692156 0.001164412 0.002534902 -0.008551862 -0.000288030 -0.004069352 -0.005874159 -0.004172284 0.005728914 -0.001826932 -0.001299185 -0.001464906 0.003406205 0.001722940 -0.003374311 -0.009281518 0.000952286 0.008134475 -0.006186219 -0.000820095 -0.001821907 0.005742815 -0.005111337 0.000132767 -0.002238717 -0.002457543 -0.001819842 0.005274208 0.002888372 0.001352310 -0.003659118 0.004230504 -0.000302619 0.002262370 -0.001481417 0.003176017 -0.001333558 -0.006271189 -0.001338010 0.004993096 0.002443455 0.000273643 0.007931575 -0.001809134 -0.011082514 0.001402021 0.074604797 0.015211717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1291.17753667852 -1291.17757063553 -0.000033957008 -1291.17757054056 0.000000094975 -1291.17757080112 -0.000000260561 -1291.17757085273 -0.000000051614 -1291.17757086588 -0.000000013146 -1291.17757086635 -0.000000000476 -1291.17757086647 -0.000000000112 -1291.17757086646 0.000000000005 -1291.17757087 9 1.285807835282e+03 -6.208873914063e+03 2.042453218618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 V V V V -88.087976 -18.846655 -18.800918 -18.742628 -14.045023 -14.043457 -14.003157 -10.074150 -10.014734 -9.985831 -9.977562 -9.974114 -9.944188 -9.941337 -9.937604 -9.928549 -9.926932 -9.922153 -9.916192 -9.912479 -7.688681 -5.711968 -5.707178 -5.698080 -1.053595 -0.972021 -0.958458 -0.886911 -0.865900 -0.825762 -0.789973 -0.750951 -0.719967 -0.696300 -0.692695 -0.669880 -0.646310 -0.605917 -0.586828 -0.568132 -0.555392 -0.541535 -0.512174 -0.507937 -0.501768 -0.467141 -0.459478 -0.451711 -0.432247 -0.419883 -0.414392 -0.412748 -0.409692 -0.403740 -0.394137 -0.386294 -0.381602 -0.376213 -0.372480 -0.362538 -0.358937 -0.349682 -0.349319 -0.324878 -0.323619 -0.315900 -0.309565 -0.293611 -0.290591 -0.283964 -0.270224 -0.262577 -0.244736 -0.234923 -0.217440 -0.210583 -0.190646 -0.087226 -0.068015 -0.055359 -0.034578 -0.011295 -0.004550 0.001378 0.006901 0.040139 0.044387 0.054876 0.077499 0.082894 0.090709 0.104024 0.107262 0.108116 0.112240 0.116448 0.122140 0.138297 0.139747 0.145741 0.147313 0.150136 0.158463 0.162772 0.167956 0.171266 0.184637 0.196554 0.202334 0.209938 0.224529 0.229728 0.235657 0.240772 0.248057 0.260626 0.264134 0.265950 0.272111 0.282453 0.285687 0.292938 0.297741 0.309089 0.310852 0.317408 0.333556 0.338267 0.339569 0.345005 0.359809 0.363774 0.366927 0.377911 0.379732 0.388601 0.391483 0.397063 0.406730 0.412330 0.421907 0.424841 0.435002 0.440895 0.443850 0.449436 0.461984 0.469389 0.481761 0.492234 0.502553 0.504261 0.521775 0.538883 0.552448 0.563078 0.567051 0.584619 0.594513 0.603040 0.621575 0.626365 0.631622 0.643667 0.649663 0.661282 0.670718 0.690391 0.701700 0.716557 0.723220 0.745940 0.754042 0.767864 0.788396 0.811355 0.826920 0.828514 0.833602 0.854929 0.862014 0.874614 0.900052 0.916845 0.926912 0.934298 0.953946 0.959479 0.989151 0.995975 1.011072 1.037481 1.047222 1.059314 1.075506 1.095352 1.098432 1.123395 1.137388 1.159172 1.168691 1.211450 1.241510 1.260894 1.282843 1.304469 1.345884 1.376235 1.443501 1.496098 1.505770 1.593069 1.667776 1.692518 5.148625 5.156960 5.238310 7.395428 22.260915 22.348599 22.399775 22.505810 22.521845 22.546073 22.561159 22.587725 22.599299 22.616282 22.660690 22.707507 22.768873 31.467408 31.490906 31.509320 41.420411 41.516548 41.540479 191.629657 121.096280 29.115958 29.116607 29.117814 22.045935 22.045213 22.048242 15.957261 15.958932 15.957844 15.958522 15.957446 15.956587 15.955374 15.947978 15.955050 15.954914 15.954681 15.954185 15.955206 18.393114 17.453500 17.460980 17.472770 2.508786 2.850202 2.417955 1.855022 2.114369 2.161123 1.606419 1.688640 1.691314 1.613684 1.735872 1.613671 1.633024 1.889421 1.492285 1.644890 1.742373 1.746362 1.521956 1.146066 1.577667 1.476614 1.393127 2.151343 1.450482 1.436521 1.431488 1.362208 1.480186 1.200781 1.319850 1.422836 1.392256 1.669553 1.286407 1.520970 1.525449 1.652950 1.852414 1.417744 1.440208 1.527712 2.275456 1.755543 1.968672 1.501742 2.368589 1.517190 1.145235 2.060727 2.119062 2.050928 1.688180 2.287975 1.677758 1.373698 2.108387 1.978228 1.865837 2.070088 1.647186 1.656306 1.491490 1.330389 1.511502 1.412555 1.451139 1.566496 1.569138 1.490129 1.616040 1.557754 1.660602 1.349962 1.429365 1.428362 1.255775 1.452474 1.192920 1.560517 1.249721 1.574285 1.298371 1.514062 1.507456 1.688837 1.658617 1.765842 1.871078 1.517508 1.380767 1.270189 1.454659 1.615077 1.623654 1.420763 1.392399 1.237235 1.624877 1.339398 1.755117 1.603129 1.912970 1.545028 1.853174 1.838799 1.598073 1.971433 1.943944 2.071433 2.332033 1.625878 2.128274 1.873899 1.961068 2.048638 2.027178 2.180068 1.869461 2.021884 2.085905 3.068575 1.909324 1.951580 2.269719 3.307058 2.182086 2.103593 2.034595 2.230487 2.393643 2.231363 2.338708 2.382837 2.442122 2.855553 2.133287 2.261663 2.435962 2.353085 2.579350 2.218873 2.485468 2.167795 2.484231 2.248949 2.429367 2.334438 2.608887 2.544157 2.656792 2.939993 2.798799 2.874982 2.925952 2.943169 3.720869 2.836016 2.842604 2.977888 2.938093 3.024825 2.982362 2.977653 3.073521 2.953996 2.965507 2.795934 2.911620 2.758138 3.191813 2.649594 2.787120 2.731617 2.707263 2.777820 2.669237 2.846096 2.721582 3.118739 2.822465 2.831403 3.822326 2.885361 3.472556 3.245476 3.916175 4.722016 5.100072 5.232768 13.883352 13.853466 13.871445 29.705272 57.412201 57.406146 57.405567 57.407208 57.401310 57.402840 57.406382 57.401541 57.386162 57.382521 57.393737 57.398238 57.381424 80.074374 80.063428 80.067167 105.853514 105.841909 105.846197 495.171170 1.285807835282D+03 PT13127.500S 2017-07-21T01:43:47.000+02:00 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 S O O O N N 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 0.193182 -0.408445 -0.201216 -0.237929 -0.358637 -0.410031 -0.013189 -0.181648 -0.666651 -0.615101 0.157569 0.491880 0.216850 -0.360205 -0.418660 -0.404042 -0.372754 -0.798499 0.421416 -0.278674 0.313259 0.294219 0.306840 0.344496 0.272320 0.266752 0.314355 0.247355 0.232599 0.258262 0.259224 0.263595 0.245843 0.228387 0.397280 0.00000 -14.04346 -14.00316 -10.07415 -10.01473 -9.98583 -9.97756 -9.97411 -9.94419 -9.94134 -9.93760 -9.92855 -9.92693 -9.92215 -9.91619 -9.91248 -7.68868 -5.71197 -5.70718 -5.69808 -1.05360 -0.97202 -0.95846 -0.88691 -0.86590 -0.82576 -0.78997 -0.75095 -0.71997 -0.69630 -0.69270 -0.66988 -0.64631 -0.60592 -0.58683 -0.56813 -0.55539 -0.54153 -0.51217 -0.50794 -0.50177 -0.46714 -0.45948 -0.45171 -0.43225 -0.41988 -0.41439 -0.41275 -0.40969 -0.40374 -0.39414 -0.38629 -0.38160 -0.37621 -0.37248 -0.36254 -0.35894 -0.34968 -0.34932 -0.32488 -0.32362 -0.31590 -0.30957 -0.29361 -0.29059 -0.28396 -0.27022 -0.26258 -0.24474 -0.23492 -0.21744 -0.21058 -0.19065 -0.08723 -0.06801 -0.05536 -0.03458 -0.01129 -0.00455 0.00138 0.00690 0.04014 0.04439 0.05488 0.07750 0.08289 0.09071 0.10402 0.10726 0.10812 0.11224 0.11645 0.12214 0.13830 0.13975 0.14574 0.14731 0.15014 0.15846 0.16277 0.16796 0.17127 0.18464 0.19655 0.20233 0.20994 0.22453 0.22973 0.23566 0.24077 0.24806 0.26063 0.26413 0.26595 0.27211 0.28245 0.28569 0.29294 0.29774 0.30909 0.31085 0.31741 0.33356 0.33827 0.33957 0.34501 0.35981 0.36377 0.36693 0.37791 0.37973 0.38860 0.39148 0.39706 0.40673 0.41233 0.42191 0.42484 0.43500 0.44089 0.44385 0.44944 0.46198 0.46939 0.48176 0.49223 0.50255 0.50426 0.52177 0.53888 0.55245 0.56308 0.56705 0.58462 0.59451 0.60304 0.62158 0.62636 0.63162 0.64367 0.64966 0.66128 0.67072 0.69039 0.70170 0.71656 0.72322 0.74594 0.75404 0.76786 0.78840 0.81135 0.82692 0.82851 0.83360 0.85493 0.86201 0.87461 0.90005 0.91684 0.92691 0.93430 0.95395 0.95948 0.98915 0.99597 1.01107 1.03748 1.04722 1.05931 1.07551 1.09535 1.09843 1.12339 1.13739 1.15917 1.16869 1.21145 1.24151 1.26089 1.28284 1.30447 1.34588 1.37624 1.44350 1.49610 1.50577 1.59307 1.66778 1.69252 5.14862 5.15696 5.23831 7.39543 22.26091 22.34860 22.39977 22.50581 22.52185 22.54607 22.56116 22.58772 22.59930 22.61628 22.66069 22.70751 22.76887 31.46741 31.49091 31.50932 41.42041 41.51655 41.54048 191.62966 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74107 1.22732 0.97811 1.00848 1.07026 0.86959 1.79898 1.80186 1.79369 0.21139 0.21085 0.21227 0.69867 0.73712 0.63101 0.65324 0.69723 0.52541 1.13236 0.85938 0.95531 0.88277 1.15785 1.03204 1.25724 0.37954 0.24676 0.50810 1.13251 0.85917 0.97207 0.86535 1.09901 1.25496 1.02889 0.26840 0.39391 0.37803 1.13252 0.85921 0.97211 0.86353 1.21297 1.13133 1.03309 0.38774 0.35116 0.33147 1.15917 0.83115 0.82714 0.69873 0.97896 1.02427 1.11106 0.18773 0.18479 0.37358 1.15908 0.83122 0.81491 0.72609 1.00092 1.13789 0.98600 0.13998 0.36758 0.17262 1.16043 0.82965 0.95072 0.76367 0.91826 0.83401 0.95447 0.20278 0.23328 0.18977 1.17432 0.81410 0.73549 0.55626 0.80994 0.86296 0.94068 -0.00312 0.06197 0.15127 1.17434 0.81414 0.71452 0.81012 0.91890 0.92856 0.79076 0.16743 0.25312 0.11030 1.17435 0.81425 0.71892 0.84106 0.76128 0.85755 0.99509 0.09912 0.16997 0.26883 1.17470 0.81388 0.81098 0.25406 0.80357 0.90606 0.70428 0.05993 0.11986 0.17290 1.17444 0.81410 0.77085 0.29928 0.86182 0.82933 0.86638 -0.06781 0.06177 -0.11587 1.17459 0.81422 0.79707 0.22356 0.88567 0.81157 0.77086 0.06296 0.07380 0.11876 1.17430 0.81410 0.74684 0.53329 0.91849 0.83879 0.88467 0.19557 0.22833 0.04840 1.17432 0.81414 0.74565 0.54326 0.87471 0.83623 0.92435 0.10050 0.20894 0.18844 1.17442 0.81399 0.75476 0.57978 0.86491 0.79654 0.93669 0.08569 0.18874 0.19625 1.17442 0.81402 0.75601 0.55783 0.89929 0.80744 0.89372 0.19031 0.20699 0.05554 1.17418 0.81433 0.72637 0.71373 0.87262 0.93829 0.92900 0.15719 0.22510 0.21961 1.17426 0.81414 0.74987 0.38922 0.88347 0.87434 0.88456 -0.08625 0.06358 -0.14362 1.17460 0.81367 0.78720 0.32902 0.85516 0.79044 0.88297 0.20550 0.23203 0.19310 0.49721 0.19989 0.50749 0.19306 0.50690 0.18467 0.48809 0.17806 0.51046 0.21466 0.50878 0.19212 0.49715 0.19957 0.51034 0.19843 0.51431 0.26141 0.51371 0.23129 0.51374 0.23244 0.50342 0.24019 0.50328 0.24011 0.51026 0.27405 0.46911 0.13817 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 S O O O N N 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 0.133465 -0.411347 -0.252298 -0.275115 -0.376578 -0.336292 -0.037048 -0.103875 -0.682205 -0.700406 0.179773 0.505693 0.266953 -0.382775 -0.410551 -0.391774 -0.355558 -0.770439 0.396450 -0.263684 0.302895 0.299445 0.308429 0.333850 0.274879 0.299093 0.303280 0.291225 0.224285 0.255000 0.253820 0.256396 0.256607 0.215688 0.392719 0.00000 -2.42951252e+00 -1.44446852e+00 2.44598927e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1752 -3.6715 6.2171 9.5008 -137.5534 -125.4587 -133.0406 11.1942 22.6218 8.6191 -5.5359 6.5589 -1.0231 11.1942 22.6218 8.6191 -263.5974 -93.4543 60.3765 8.7649 -34.1417 174.6185 -33.3446 -38.3662 15.4222 1.8337 -9232.7211 -1104.9057 -1787.2079 173.0858 1221.8243 445.5961 129.8201 779.0037 94.4886 -1603.7338 -2269.6252 -493.2566 242.4094 97.9524 69.4910 0 -1291.1775709 9.759E-9 2.306E-5 -4.1157735,4.8763884,-0.7606149,8.3226132,16.8187829,6.4080861 C01 [X(C13H15N3O3S1)] -2.4295125 -1.4444685 2.4459893 @ -0.000067199 0.000041005 -0.000010163 0.000056638 0.000015571 -0.000006972 0.000015560 -0.000003721 -0.000012146 0.000006482 -0.000031870 0.000019817 0.000052024 -0.000009276 0.000025670 -0.000049295 -0.000025046 0.000022323 0.000016588 0.000005037 -0.000009392 -0.000053804 0.000039950 -0.000005899 0.000000463 0.000006307 -0.000011311 0.000132048 -0.000057894 0.000020137 -0.000048370 -0.000039799 0.000007544 0.000021057 -0.000009047 -0.000016056 -0.000001549 0.000038122 -0.000037091 -0.000010613 -0.000002631 0.000007776 -0.000010858 -0.000001805 -0.000002317 -0.000004283 0.000003165 0.000003918 0.000007658 0.000001150 0.000005010 -0.000016622 -0.000001793 0.000005704 0.000003206 -0.000001303 0.000005733 -0.000016020 -0.000002419 0.000012888 0.000006726 0.000011431 0.000005503 -0.000000356 -0.000003404 -0.000007470 -0.000004001 -0.000001321 0.000004639 -0.000003999 0.000000785 -0.000018799 -0.000007540 -0.000000356 -0.000003697 -0.000016110 0.000018362 -0.000016669 0.000001393 -0.000003754 -0.000002635 -0.000006629 -0.000000470 0.000006519 -0.000001293 -0.000002747 0.000003085 0.000003869 0.000003525 -0.000002026 0.000000305 -0.000003466 0.000002758 -0.000001978 0.000004677 0.000001731 0.000004557 0.000006363 0.000006319 0.000000838 0.000004456 -0.000000203 -0.000008894 0.000002218 -0.000004228 278.2223999999998 AuxInfo=1/0/N:18,16,17,14,15,20,9,10,13,19,12,8,11,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.3,13.3,14.1,17.1,19.1/rA:35SOO1O1NNN1CCCC3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s1s6;s2s3s8;s6;s4s5;s12;s12;s14;s15;s13;s16s17;s7s19;s8;s9;s9;s5;s10;s10;s6;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000146352 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H15N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.2223999999998 0 1 AuxInfo=1/0/N:18,16,17,14,15,20,9,10,13,19,12,8,11,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.3,13.3,14.1,17.1,19.1/rA:35SOO1O1NNN1CCCC3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s1s6;s2s3s8;s6;s4s5;s12;s12;s14;s15;s13;s16s17;s7s19;s8;s9;s9;s5;s10;s10;s6;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3209.inp" -scrdir="/scratch/" chk=000146352-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 000146352 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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| 0.000183 0.000057 0.086891 0.029143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.758427e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.4352891760 238 552 238 77 77 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 35 35 35 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 0 278.2223999999998 AuxInfo=1/0/N:18,16,17,14,15,20,9,10,13,19,12,8,11,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.3,13.3,14.1,17.1,19.1/rA:35SOO1O1NNN1CCCC3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s1s6;s2s3s8;s6;s4s5;s12;s12;s14;s15;s13;s16s17;s7s19;s8;s9;s9;s5;s10;s10;s6;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.054835 0.000000 3.575278 2.315557 0.000000 4.785355 4.632995 5.152945 0.000000 3.316727 2.647763 3.666926 2.315351 0.000000 2.873543 5.830471 4.183846 6.860630 5.774416 0.000000 8.941416 9.981607 7.761910 10.008748 10.133094 6.894160 0.000000 2.872236 2.438605 2.465503 2.782058 1.464129 4.751045 8.717434 0.000000 1.896294 3.665350 2.946122 3.372851 2.512459 3.517984 8.009483 1.549827 0.000000 1.944300 4.627739 3.319918 6.296594 4.815132 1.436216 7.885190 3.928142 2.977308 0.000000 3.264132 1.394659 1.251847 4.182161 2.484696 4.715191 8.680103 1.525838 2.528461 3.694155 0.000000 3.857416 6.242801 4.245459 7.031012 6.252183 1.402734 5.493073 5.017148 3.849060 2.543331 4.977189 0.000000 4.306663 3.880300 4.859515 1.270571 1.387267 6.739854 10.648179 2.469753 3.287237 5.943919 3.720733 7.128084 0.000000 4.282057 5.650201 3.426961 6.758918 6.004933 2.489659 4.923714 4.614266 3.805855 3.056175 4.355708 1.427720 6.910599 0.000000 4.973561 7.624638 5.616449 7.913461 7.415728 2.429864 4.915121 6.208702 4.925612 3.801289 6.325752 1.428790 8.151484 2.455934 0.000000 5.592115 6.619740 4.347035 7.416873 6.976848 3.756843 3.577366 5.534932 4.838922 4.457980 5.316626 2.453836 7.753418 1.404387 2.815678 0.000000 6.137109 8.364367 6.218138 8.478800 8.218839 3.722319 3.576332 6.917288 5.759831 4.999565 7.018743 2.463263 8.873411 2.834127 1.401269 2.448046 0.000000 5.254281 4.698658 6.106045 2.456234 2.468218 7.923000 12.163041 3.835826 4.619644 7.027325 4.892067 8.459632 1.522319 8.328893 9.486597 9.234048 10.286181 0.000000 6.420780 7.940405 5.700770 8.265271 8.041896 4.261259 2.633140 6.641425 5.741963 5.286615 6.602317 2.859939 8.709522 2.465038 2.453157 1.423588 1.424472 10.187989 0.000000 7.785451 9.014953 6.775243 9.162734 9.146921 5.696483 1.197765 7.730859 6.945861 6.699781 7.692715 4.295310 9.725578 3.776216 3.766660 2.485663 2.485198 11.230852 1.435375 0.000000 3.827491 3.048531 2.874705 2.398571 2.075725 5.357161 8.344846 1.113172 2.146320 4.740527 2.146040 5.356706 2.551646 4.771995 6.440386 5.440382 6.946825 4.031823 6.518144 7.453996 0.000000 2.476048 4.124922 2.744829 4.077939 3.456827 3.011429 6.920006 2.199720 1.100493 2.809068 2.791061 2.988547 4.203372 2.793406 4.053054 3.751481 4.763808 5.616632 4.656429 5.851877 2.466400 0.000000 2.457393 4.497157 3.995201 2.866377 2.706770 4.118362 8.303826 2.167588 1.100575 3.796385 3.470742 4.408752 3.015160 4.517372 5.255572 5.419759 6.047599 4.301932 6.138187 7.280297 2.472107 1.791098 0.000000 3.388359 2.357055 3.850200 3.233802 1.020114 6.003918 10.822847 2.149476 3.122221 4.867169 2.642894 6.646558 2.104877 6.450259 7.881129 7.524885 8.778501 2.629806 8.639476 9.802063 2.944281 4.082826 3.458286 0.000000 2.411130 5.049110 4.049513 7.068563 5.391952 2.100825 8.758322 4.709609 3.870976 1.102575 4.360652 3.369428 6.568248 3.992047 4.493868 5.378772 5.762253 7.490798 6.152872 7.570810 5.626613 3.863626 4.643933 5.253371 0.000000 2.500705 3.976532 2.403524 6.247870 4.674260 2.103828 7.607059 3.629533 3.037579 1.097154 3.029907 2.719406 5.895756 2.691273 4.123977 4.056843 5.120978 7.049261 5.114356 6.459358 4.371985 2.740358 4.039102 4.723224 1.799154 0.000000 3.184546 6.614953 5.131384 7.311134 6.309458 1.021727 7.367768 5.428314 4.070629 2.097079 5.547473 2.065027 7.188694 3.373843 2.550010 4.518601 3.947813 8.284093 4.771747 6.183014 6.066105 3.697196 4.475260 6.517632 2.407870 2.993650 0.000000 3.915369 4.643051 2.375469 6.306345 5.311773 2.773804 5.721874 3.914368 3.405418 2.786338 3.402374 2.203565 6.329691 1.093883 3.459917 2.154512 3.927628 7.720617 3.443389 4.639055 4.140276 2.520540 4.299025 5.681605 3.716050 2.082496 3.776167 0.000000 5.148744 8.248539 6.386367 8.362213 7.860533 2.647249 5.732603 6.779097 5.376987 4.079808 6.993824 2.188244 8.558802 3.451198 1.097056 3.912731 2.163576 9.807446 3.443900 4.646556 7.101613 4.653883 5.591241 8.281670 4.593382 4.639877 2.320146 4.373564 0.000000 6.172681 6.523136 4.274590 7.504332 7.106450 4.647249 3.556337 5.642728 5.231211 5.126235 5.290461 3.443088 7.869342 2.163318 3.910474 1.094800 3.440350 9.364970 2.179673 2.708464 5.408677 4.175803 5.859027 7.666644 6.052296 4.532336 5.488023 2.466123 5.007527 0.000000 7.030143 9.431069 7.304702 9.288673 9.164682 4.595267 3.558531 7.898714 6.684356 5.945194 8.077904 3.453350 9.745503 3.928713 2.166599 3.441610 1.094589 11.142080 2.182861 2.711392 7.898170 5.721296 6.862812 9.748810 6.646835 6.152985 4.638132 5.022170 2.488311 4.347136 0.000000 5.472546 5.621201 6.843361 2.777387 3.190924 8.137403 12.482635 4.472923 4.945969 7.348725 5.675274 8.715372 2.153515 8.735256 9.631633 9.647559 10.462278 1.103556 10.487747 11.543155 4.678480 5.960123 4.417063 3.403721 7.790235 7.521444 8.374745 8.236039 9.848823 9.872378 11.248549 0.000000 6.241696 5.153810 6.663348 2.764848 3.199711 8.831774 12.637945 4.470778 5.426898 7.943876 5.448574 9.271543 2.151338 9.019706 10.300125 9.828657 11.010755 1.103528 10.808801 11.767792 4.450837 6.347532 5.117293 3.400194 8.450959 7.872014 9.247526 8.378839 10.683744 9.858131 11.870283 1.776007 0.000000 5.165734 4.401860 6.079109 3.369467 2.580067 7.954365 12.650185 4.043807 4.874908 6.912893 4.841264 8.627215 2.207309 8.528450 9.737307 9.539129 10.629341 1.103299 10.557759 11.670962 4.471286 5.917910 4.740681 2.293468 7.232300 6.926798 8.311719 7.845731 10.032580 9.684534 11.523912 1.795553 1.796463 0.000000 4.631702 0.995851 2.394718 5.596917 3.640002 6.073965 10.076018 3.301807 4.401585 4.851733 1.966646 6.455421 4.872268 5.775030 7.867876 6.711911 8.575086 5.648674 8.083172 9.129247 3.853610 4.705380 5.324636 3.288347 5.176251 4.059711 6.908818 4.707866 8.531885 6.542050 9.661625 6.586548 6.061121 5.283217 0.000000 C13H15N3O3S 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 0 278.2223999999998 AuxInfo=1/0/N:18,16,17,14,15,20,9,10,13,19,12,8,11,7,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,11.3,13.3,14.1,17.1,19.1/rA:35SOO1O1NNN1CCCC3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s1s6;s2s3s8;s6;s4s5;s12;s12;s14;s15;s13;s16s17;s7s19;s8;s9;s9;s5;s10;s10;s6;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5075306 0.1348599 0.1273792 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= 11935 NPrTT= 60495 LenC2= 10050 LenP2D= 31350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1290.78675827004 -1290.42446591709 0.362292352957 -1290.91789615291 -0.493430235824 -1290.89439855406 0.023497598852 -1291.14027450045 -0.245875946394 -1291.17102476236 -0.030750261903 -1291.17713734324 -0.006112580889 -1291.17748074575 -0.000343402502 -1291.17771407764 -0.000233331897 -1291.17773082048 -0.000016742839 -1291.17759799400 0.000132826481 -1291.17759758313 0.000000410875 -1291.17759831211 -0.000000728989 -1291.17759864264 -0.000000330529 -1291.17759868557 -0.000000042926 -1291.17759869121 -0.000000005639 -1291.17759869172 -0.000000000508 -1291.17759869181 -0.000000000093 -1291.17759869180 0.000000000010 -1291.17759869 19 1.285807672980e+03 -6.208873512336e+03 2.042452951488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295817. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.38D+02 1.62D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.05D+02 3.34D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 8.26D-01 1.63D-01. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 8.15D-04 3.77D-03. 86 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.68D-07 5.01D-05. 8 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.69D-11 4.05D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.84D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.302 -44.361 186.355 -0.483 -5.145 143.888 460.860 -134.059 395.766 -6.423 -11.689 261.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2717S 2017-07-21T01:55:20.000+02:00 -88.08795 -18.84666 -18.80093 -18.74264 -14.04504 -14.04346 -14.00315 -10.07416 -10.01474 -9.98583 -9.97756 -9.97412 -9.94418 -9.94134 -9.93760 -9.92856 -9.92693 -9.92216 -9.91621 -9.91248 -7.68866 -5.71195 -5.70716 -5.69806 -1.05360 -0.97203 -0.95846 -0.88692 -0.86591 -0.82576 -0.78997 -0.75095 -0.71997 -0.69630 -0.69270 -0.66988 -0.64631 -0.60592 -0.58684 -0.56813 -0.55540 -0.54154 -0.51218 -0.50794 -0.50177 -0.46714 -0.45948 -0.45172 -0.43225 -0.41989 -0.41440 -0.41275 -0.40970 -0.40374 -0.39414 -0.38630 -0.38160 -0.37622 -0.37248 -0.36254 -0.35894 -0.34969 -0.34932 -0.32488 -0.32362 -0.31590 -0.30957 -0.29361 -0.29059 -0.28396 -0.27023 -0.26258 -0.24474 -0.23493 -0.21744 -0.21058 -0.19064 -0.08724 -0.06802 -0.05536 -0.03458 -0.01130 -0.00455 0.00139 0.00690 0.04014 0.04437 0.05487 0.07749 0.08288 0.09070 0.10402 0.10726 0.10811 0.11224 0.11642 0.12213 0.13829 0.13974 0.14573 0.14731 0.15013 0.15846 0.16277 0.16795 0.17126 0.18462 0.19653 0.20230 0.20992 0.22452 0.22971 0.23565 0.24075 0.24804 0.26062 0.26410 0.26594 0.27207 0.28243 0.28566 0.29294 0.29773 0.30910 0.31082 0.31736 0.33355 0.33826 0.33954 0.34500 0.35981 0.36376 0.36691 0.37791 0.37973 0.38859 0.39146 0.39705 0.40668 0.41232 0.42194 0.42482 0.43500 0.44087 0.44384 0.44943 0.46199 0.46938 0.48176 0.49222 0.50255 0.50426 0.52176 0.53886 0.55243 0.56306 0.56704 0.58461 0.59451 0.60304 0.62160 0.62635 0.63160 0.64365 0.64964 0.66129 0.67073 0.69041 0.70170 0.71654 0.72324 0.74595 0.75401 0.76786 0.78838 0.81135 0.82689 0.82852 0.83359 0.85491 0.86201 0.87461 0.90004 0.91684 0.92692 0.93430 0.95394 0.95947 0.98915 0.99598 1.01107 1.03748 1.04720 1.05930 1.07546 1.09535 1.09843 1.12340 1.13741 1.15917 1.16866 1.21145 1.24150 1.26088 1.28284 1.30443 1.34587 1.37620 1.44349 1.49607 1.50577 1.59301 1.66778 1.69252 5.14865 5.15696 5.23832 7.39544 22.26091 22.34859 22.39977 22.50580 22.52184 22.54607 22.56115 22.58772 22.59930 22.61629 22.66069 22.70750 22.76886 31.46740 31.49090 31.50931 41.42041 41.51653 41.54048 191.62968 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 S O O O N N 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 0.133543 -0.411311 -0.252227 -0.275060 -0.376506 -0.336309 -0.037059 -0.103894 -0.682203 -0.700407 0.179571 0.505524 0.266832 -0.382719 -0.410675 -0.391738 -0.355465 -0.770420 0.396400 -0.263660 0.302936 0.299460 0.308427 0.333854 0.274882 0.299115 0.303297 0.291316 0.224299 0.254980 0.253801 0.256401 0.256597 0.215692 0.392725 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 S O O O N N N C C C C C C C C C C C C C 0.133543 -0.018586 -0.252227 -0.275060 -0.042652 -0.033012 -0.037059 0.199042 -0.074316 -0.126410 0.179571 0.505524 0.266832 -0.091403 -0.186376 -0.136758 -0.101665 -0.041730 0.396400 -0.263660 0.00000 -2.56788238e+00 2.59127912e+00 8.15546806e-01 2.74301725e+02 -4.43607667e+01 1.86355403e+02 -4.82913494e-01 -5.14511351e+00 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