Gaussian 09 GINC-KIMIK2034 CBGUSER 000130098 EM64L-G09RevD.01 4-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 353.23770319999977 0 1 AuxInfo=1/0/N:20,24,14,22,17,21,12,19,23,10,16,11,18,13,25,15,2,9,7,8,6,4,5,3,1/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:37SFOO1O1O1OO1NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s1;;s10s11;s3s11;s10;s6s11;s15;s13s14;s3s16;s9;s9;s16;s18;s2s21;s22s23;s7s8s19;s12;s14;s17;s19;s19;s20;s20;s20;s21;s22;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5873.inp" -scrdir="/scratch/" chk=000130098.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 000130098 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 32 19 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 3 6 7 7 8 9 9 10 10 11 11 11 12 13 14 14 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 23 24 4 5 9 10 23 13 18 15 25 37 25 19 20 12 14 12 13 15 26 17 17 27 16 18 21 28 22 25 29 30 31 32 33 23 34 24 35 24 36 1.4588 1.4588 1.73 1.7464 1.3397 1.3731 1.3732 1.2221 1.3583 0.9809 1.222 1.485 1.485 1.3949 1.3951 1.3973 1.3946 1.471 1.0864 1.3965 1.3954 1.0863 1.4709 1.3946 1.3973 1.0867 1.3964 1.498 1.0934 1.095 1.0935 1.0948 1.0936 1.3951 1.0863 1.3953 1.0868 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 4 4 5 5 9 13 25 1 1 19 1 1 12 12 12 13 10 10 11 3 3 11 10 10 17 6 6 11 15 15 18 13 13 14 3 3 16 9 9 9 25 25 29 9 9 9 31 31 32 16 16 23 18 18 24 2 2 21 22 22 23 7 7 8 1 1 1 1 1 1 3 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 9 10 9 10 10 18 37 19 20 20 12 14 14 13 15 15 11 26 26 11 17 17 17 27 27 11 16 16 18 21 21 14 28 28 16 22 22 25 29 30 29 30 30 31 32 33 32 33 33 23 34 34 24 35 35 21 24 24 23 36 36 8 19 19 118.4472 108.776 108.1931 108.8053 108.1788 103.4007 118.2756 111.8837 117.5248 117.5522 111.9683 119.9595 119.9054 120.135 120.539 120.7623 118.6986 119.5471 120.3686 120.0836 123.8577 116.4871 119.6552 120.1183 121.2755 118.6059 121.6996 121.6891 116.6112 118.702 120.7572 120.5408 120.0053 120.4608 119.5338 123.8547 116.4893 119.656 108.6547 111.3082 110.9325 108.1154 109.4692 108.3059 110.4957 109.5743 111.1567 107.1398 109.5748 108.7988 119.5364 121.3768 119.0868 120.0133 120.4756 119.5111 119.9408 119.9214 120.1378 120.1158 119.9588 119.9254 123.5993 109.9351 126.4657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 5 5 10 10 4 4 5 5 9 9 18 18 13 13 37 37 1 1 1 20 20 20 1 1 1 19 19 19 1 1 14 14 1 1 12 12 13 13 15 15 12 12 15 15 12 12 13 13 3 3 11 11 10 10 27 27 6 6 11 11 15 15 21 21 15 15 18 18 3 3 16 16 9 9 29 29 30 30 16 16 34 34 18 18 35 35 2 2 21 21 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 10 10 10 10 10 10 13 13 18 18 25 25 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 19 20 19 20 19 20 12 14 12 14 12 14 11 17 16 22 8 19 25 29 30 25 29 30 31 32 33 31 32 33 11 26 11 26 17 27 17 27 10 26 10 26 3 17 3 17 6 16 6 16 14 28 14 28 13 28 13 28 18 21 18 21 3 22 3 22 23 34 23 34 24 35 24 35 7 8 7 8 7 8 2 24 2 24 23 36 23 36 22 36 22 36 -36.4549 -174.8448 -166.7904 54.8197 78.3794 -60.0106 -154.6723 25.254 -25.2021 154.7242 90.0764 -89.9973 0.0534 -179.9565 -0.0668 179.9484 -0.0031 -179.9791 119.4026 0.4599 -120.2145 -100.0056 141.0517 20.3773 -43.5117 -161.3407 78.3717 175.9083 58.0793 -62.2084 179.9324 -0.375 0.0063 179.6989 -179.9245 0.2914 0.0016 -179.7825 -0.0148 -179.7083 179.9768 0.2833 -179.9949 0.0153 0.0133 -179.9765 -0.1439 179.9425 179.8479 -0.0657 -179.9978 -0.0508 -0.0073 179.9397 -0.0011 -179.9486 179.7887 -0.1588 -179.8598 0.1531 0.0538 -179.9333 0.0121 179.9965 179.9993 -0.0163 179.9927 -0.0178 0.0058 179.9953 -179.9954 -0.0072 0.0191 -179.9927 -179.0012 1.0237 -58.0717 121.9532 59.7139 -120.2612 179.9498 0.002 -0.04 -179.9877 -0.0115 -179.9936 -179.9997 0.0181 -179.9469 0.0353 0.0008 179.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 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 37 37 37 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= 15931 NPrTT= 82370 LenC2= 12721 LenP2D= 39862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.90D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00342 0.00562 0.00791 0.00843 0.01090 0.01301 0.01764 0.01775 0.01857 0.01987 0.02082 0.02128 0.02132 0.02139 0.02141 0.02142 0.02144 0.02145 0.02148 0.02152 0.02153 0.02155 0.02167 0.02215 0.02239 0.04228 0.04437 0.05386 0.06613 0.06927 0.07636 0.09430 0.09720 0.10214 0.10484 0.13212 0.14308 0.15572 0.15900 0.15986 0.15995 0.15996 0.16001 0.16007 0.16108 0.16164 0.16311 0.19047 0.19439 0.20242 0.22351 0.22436 0.22612 0.23439 0.23603 0.23870 0.24512 0.24640 0.24795 0.24983 0.24998 0.25003 0.25005 0.25041 0.25379 0.26238 0.28859 0.32729 0.34152 0.34199 0.34343 0.34376 0.34551 0.34686 0.34875 0.35044 0.35189 0.35216 0.35225 0.35240 0.35252 0.35316 0.39000 0.39861 0.42056 0.42257 0.42298 0.45209 0.45973 0.46151 0.46244 0.46362 0.46414 0.46449 0.47852 0.48884 0.49898 0.51219 0.52122 0.54144 0.58607 0.91406 0.94001 0.95419 RFO step: Lambda=-1.36260416D-07. 1 2 3 0.00148390 0.00000190 0.00000000 0.00000161 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.07645 3.06098 3.55507 3.59087 2.65379 2.64418 2.66261 2.39878 2.64732 1.88128 2.35281 2.77644 2.79092 2.63584 2.67258 2.68315 2.69019 2.81071 2.07060 2.67428 2.65285 2.06908 2.80728 2.68687 2.68262 2.06588 2.66827 2.88701 2.09006 2.10938 2.08321 2.08552 2.10368 2.63657 2.06721 2.65525 2.06543 2.67350 2.06627 2.16918 1.82982 1.85248 1.83634 1.87094 1.89240 2.07615 1.91137 1.94202 1.96624 2.05658 2.07553 2.05347 2.15400 2.06783 2.10129 2.11406 2.06880 2.13973 2.07432 2.13155 2.02144 2.13016 2.06727 2.09491 2.12040 2.13935 2.14320 2.00063 2.11008 2.10131 2.07180 2.07817 2.08172 2.12325 2.13383 2.02266 2.12669 1.93856 1.89704 1.99095 1.88135 1.86800 1.88435 1.89904 1.86028 1.98729 1.88489 1.92092 1.90802 2.07172 2.07924 2.13222 2.07854 2.08468 2.11997 2.08010 2.05846 2.14463 2.07300 2.11912 2.09107 2.14636 1.89980 2.23661 -0.73945 -3.09327 -3.05253 0.87684 1.23349 -1.12033 -2.80426 0.31757 -0.45326 2.66857 1.52108 -1.64028 0.00496 -3.12818 -0.00771 3.13534 -0.00643 -3.11932 2.67983 0.61286 -1.49055 -1.29432 2.92188 0.81848 -0.76858 -2.79720 1.38086 -3.06676 1.18782 -0.91731 3.13932 0.02582 0.01870 -3.09480 -3.13254 -0.02767 -0.01167 3.09319 -0.01218 3.10239 3.13362 -0.03499 -3.13308 -0.00047 0.00427 3.13688 -0.01869 3.12713 3.12723 -0.01014 3.14064 0.00951 0.00750 -3.12364 -0.00168 3.12920 -3.10598 0.02490 -3.12987 0.01091 0.00749 -3.13491 0.00118 3.14122 -3.13962 0.00043 -3.14127 0.00144 -0.00047 -3.14095 3.14028 -0.00237 0.00015 3.14068 -2.95754 0.21467 -0.88112 2.29109 1.14203 -1.96894 3.14151 -0.00006 -0.00123 3.14039 -0.00066 3.14043 -3.14117 -0.00008 -3.14093 0.00115 0.00063 -3.14047 -0.00001 -0.00001 -0.00011 0.00002 0.00010 0.00001 0.00004 0.00005 0.00006 0.00001 -0.00006 0.00005 0.00007 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 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0.00002 0.00019 0.00017 0.00020 0.00024 -0.00007 0.00029 -0.00001 -0.00009 0.00023 -0.00015 0.00018 -0.00026 0.00003 -0.00019 0.00010 -0.00009 0.00009 -0.00016 0.00002 -0.00021 0.00015 -0.00014 0.00022 0.00022 0.00003 0.00005 -0.00014 -0.00002 0.00017 -0.00036 -0.00016 0.00019 0.00020 -0.00017 -0.00016 0.00005 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00003 0.00095 0.00087 0.00099 0.00091 0.00102 0.00094 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00010 0.00000 -0.00047 -0.00013 0.00017 0.00001 0.00010 0.00007 -0.00006 0.00004 0.00001 0.00041 0.00046 0.00005 0.00002 -0.00002 0.00006 -0.00005 0.00003 -0.00002 -0.00004 0.00002 -0.00007 0.00004 0.00006 0.00000 -0.00004 0.00019 -0.00011 -0.00005 -0.00010 -0.00005 -0.00001 -0.00005 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00040 -0.00007 -0.00020 -0.00021 0.00005 0.00000 -0.00005 0.00004 -0.00011 -0.00005 -0.00079 -0.00003 0.00019 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-0.00002 0.00006 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00463 0.00493 0.00470 0.00500 0.00500 0.00530 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 3.07656 3.06098 3.55459 3.59074 2.65396 2.64419 2.66270 2.39885 2.64725 1.88131 2.35282 2.77685 2.79138 2.63589 2.67260 2.68313 2.69025 2.81066 2.07063 2.67426 2.65281 2.06910 2.80721 2.68691 2.68267 2.06588 2.66822 2.88720 2.08996 2.10933 2.08311 2.08547 2.10367 2.63652 2.06722 2.65526 2.06543 2.67347 2.06626 2.16958 1.82974 1.85228 1.83612 1.87100 1.89240 2.07610 1.91141 1.94190 1.96618 2.05579 2.07550 2.05367 2.15384 2.06777 2.10133 2.11408 2.06895 2.13965 2.07426 2.13157 2.02145 2.13014 2.06734 2.09480 2.12045 2.13937 2.14320 2.00061 2.11014 2.10132 2.07172 2.07821 2.08169 2.12325 2.13381 2.02264 2.12674 1.93841 1.89723 1.99072 1.88122 1.86800 1.88466 1.89906 1.85988 1.98714 1.88525 1.92104 1.90809 2.07173 2.07910 2.13235 2.07854 2.08464 2.12000 2.08009 2.05842 2.14468 2.07296 2.11913 2.09110 2.14639 1.89986 2.23651 -0.74047 -3.09298 -3.05386 0.87681 1.23220 -1.12031 -2.80491 0.31720 -0.45351 2.66860 1.52060 -1.64047 0.00498 -3.12824 -0.00766 3.13540 -0.00619 -3.11879 2.68002 0.61316 -1.49063 -1.29513 2.92119 0.81740 -0.77058 -2.79941 1.37893 -3.06771 1.18664 -0.91820 3.13978 0.02619 0.01885 -3.09474 -3.13292 -0.02798 -0.01175 3.09319 -0.01227 3.10238 3.13352 -0.03501 -3.13321 -0.00050 0.00416 3.13686 -0.01847 3.12725 3.12743 -0.01003 3.14083 0.00958 0.00760 -3.12365 -0.00172 3.12928 -3.10609 0.02490 -3.12998 0.01076 0.00747 -3.13497 0.00112 3.14117 -3.13964 0.00041 -3.14121 0.00147 -0.00044 -3.14095 3.14029 -0.00236 0.00015 3.14069 -2.95292 0.21960 -0.87642 2.29609 1.14703 -1.96364 3.14148 -0.00007 -0.00124 3.14040 -0.00065 3.14044 -3.14117 -0.00007 -3.14092 0.00116 0.00063 -3.14048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000018 0.009125 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.125875e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 3 6 7 7 8 9 9 10 10 11 11 11 12 13 14 14 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 23 24 4 5 9 10 23 13 18 15 25 37 25 19 20 12 14 12 13 15 26 17 17 27 16 18 21 28 22 25 29 30 31 32 33 23 34 24 35 24 36 1.628 1.6198 1.8813 1.9002 1.4043 1.3992 1.409 1.2694 1.4009 0.9955 1.2451 1.4692 1.4769 1.3948 1.4143 1.4199 1.4236 1.4874 1.0957 1.4152 1.4038 1.0949 1.4856 1.4218 1.4196 1.0932 1.412 1.5277 1.106 1.1162 1.1024 1.1036 1.1132 1.3952 1.0939 1.4051 1.093 1.4148 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 4 4 5 5 9 13 25 1 1 19 1 1 12 12 12 13 10 10 11 3 3 11 10 10 17 6 6 11 15 15 18 13 13 14 3 3 16 9 9 9 25 25 29 9 9 9 31 31 32 16 16 23 18 18 24 2 2 21 22 22 23 7 7 8 1 1 1 1 1 1 3 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 9 10 9 10 10 18 37 19 20 20 12 14 14 13 15 15 11 26 26 11 17 17 17 27 27 11 16 16 18 21 21 14 28 28 16 22 22 25 29 30 29 30 30 31 32 33 32 33 33 23 34 34 24 35 35 21 24 24 23 36 36 8 19 19 124.2847 104.8407 106.1394 105.2144 107.1972 108.4265 118.9548 109.5137 111.2693 112.6572 117.8335 118.9193 117.6553 123.415 118.4782 120.3948 121.1266 118.5337 122.5974 118.8498 122.129 115.8202 122.049 118.446 120.0293 121.4902 122.5756 122.7961 114.6278 120.8989 120.3959 118.7051 119.0704 119.2737 121.6531 122.2597 115.8899 121.8504 111.0715 108.6921 114.0728 107.7931 107.0286 107.9652 108.8073 106.5861 113.8631 107.9964 110.0607 109.3216 118.7009 119.1318 122.1672 119.0913 119.4433 121.4653 119.1808 117.9412 122.878 118.7742 121.4165 119.8093 122.9773 108.8506 128.1482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 4 4 5 5 10 10 4 4 5 5 9 9 18 18 13 13 37 37 1 1 1 20 20 20 1 1 1 19 19 19 1 1 14 14 1 1 12 12 13 13 15 15 12 12 15 15 12 12 13 13 3 3 11 11 10 10 27 27 6 6 11 11 15 15 21 21 15 15 18 18 3 3 16 16 9 9 29 29 30 30 16 16 34 34 18 18 35 35 2 2 21 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 9 9 10 10 10 10 10 10 13 13 18 18 25 25 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 19 20 19 20 19 20 12 14 12 14 12 14 11 17 16 22 8 19 25 29 30 25 29 30 31 32 33 31 32 33 11 26 11 26 17 27 17 27 10 26 10 26 3 17 3 17 6 16 6 16 14 28 14 28 13 28 13 28 18 21 18 21 3 22 3 22 23 34 23 34 24 35 24 35 7 8 7 8 7 8 2 24 2 24 23 36 23 36 22 36 22 -42.3674 -177.2312 -174.8973 50.239 70.6735 -64.1902 -160.672 18.1955 -25.9696 152.8978 87.1514 -93.9812 0.284 -179.2313 -0.4419 179.6419 -0.3685 -178.7239 153.5431 35.114 -85.402 -74.1593 167.4116 46.8956 -44.0365 -160.2675 79.1175 -175.7121 68.0569 -52.5581 179.8697 1.4794 1.0716 -177.3188 -179.4811 -1.5854 -0.6687 177.2269 -0.6981 177.7536 179.5433 -2.0049 -179.5122 -0.0269 0.2445 179.7298 -1.0706 179.1713 179.1773 -0.5808 179.9456 0.5446 0.4298 -178.9711 -0.0961 179.29 -177.9596 1.4265 -179.3283 0.6253 0.4292 -179.6173 0.0676 179.9788 -179.8867 0.0244 -179.9813 0.0825 -0.0267 -179.9629 179.9249 -0.1359 0.0084 179.9476 -169.4547 12.2998 -50.4844 131.2701 65.4334 -112.8122 179.9952 -0.0032 -0.0706 179.931 -0.0379 179.9336 -179.9758 -0.0043 -179.9623 0.0658 0.0362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.23770319999977 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25.6799 69.8779 -174.4605 18.0427 -2484.3033 -2413.4521 -433.5555 -129.4412 -32.6710 44.4897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.23770319999977 AuxInfo=1/0/N:20,24,14,22,17,21,12,19,23,10,16,11,18,13,25,15,2,9,7,8,6,4,5,3,1/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:37SFOO1O1O1OO1NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s1;;s10s11;s3s11;s10;s6s11;s15;s13s14;s3s16;s9;s9;s16;s18;s2s21;s22s23;s7s8s19;s12;s14;s17;s19;s19;s20;s20;s20;s21;s22;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.293982 0.000000 6.062362 5.583951 0.000000 1.627990 11.401137 6.665613 0.000000 1.619800 10.256666 6.747666 2.871410 0.000000 5.537040 5.178137 4.207259 6.916103 5.221472 0.000000 5.062724 13.331754 8.740257 4.855719 6.336313 9.239286 0.000000 4.667153 13.124561 9.183348 5.019184 5.428488 8.588603 2.326251 0.000000 1.881261 10.951756 6.902808 2.785389 2.786089 6.196492 3.674803 2.862875 0.000000 1.900206 8.614674 4.162969 2.825062 2.838063 4.284678 5.812355 5.782759 3.067544 0.000000 4.174169 6.195519 2.470469 5.221265 4.527624 2.420052 7.688088 7.579814 5.050615 2.419417 0.000000 2.849512 7.444505 3.743276 4.087017 3.132528 2.893435 6.814471 6.490277 3.808458 1.394825 1.419861 0.000000 4.665129 6.426671 1.399242 5.336969 5.380586 3.699333 7.647075 7.963957 5.561698 2.765099 1.423588 2.443402 0.000000 2.847043 8.804222 3.675465 3.057431 4.077907 5.141491 5.774972 6.290250 3.872447 1.414266 2.852769 2.473533 2.429812 0.000000 5.367741 4.935531 2.937936 6.566675 5.392211 1.269380 8.892037 8.565164 6.127004 3.788108 1.487362 2.522946 2.535338 4.340092 0.000000 6.653915 3.705923 2.479003 7.708825 6.808993 2.420951 9.869457 9.752086 7.407541 4.919261 2.502128 3.822370 2.845403 5.132984 1.485551 0.000000 4.159594 7.794599 2.384427 4.443683 5.216130 4.900822 6.774547 7.401539 5.089830 2.421213 2.483423 2.851976 1.415168 1.403826 3.844201 4.258693 0.000000 6.906410 4.176813 1.408990 7.717292 7.343062 3.695872 9.773179 9.991209 7.701049 5.035992 2.838601 4.257034 2.419097 4.846971 2.529387 1.421830 3.682569 0.000000 2.775442 11.418200 6.952284 3.030342 4.079513 7.030929 2.383175 2.496804 1.469231 3.546862 5.535001 4.515998 5.707471 3.834937 6.743192 7.852638 4.985137 7.909985 0.000000 2.803735 10.299616 6.908917 4.103562 3.137320 5.506019 4.471818 3.164454 1.476890 3.503645 4.870003 3.711156 5.640872 4.533391 5.650449 6.968514 5.518182 7.471536 2.523115 0.000000 7.882960 2.414407 3.753957 9.023412 7.865314 2.895689 11.108911 10.853252 8.575927 6.233245 3.822474 5.033844 4.263584 6.538259 2.521134 1.419580 5.675264 2.444523 9.097743 7.981961 0.000000 8.274216 3.697238 2.390886 9.002830 8.745369 4.894691 10.903180 11.248015 9.046946 6.387566 4.248704 5.665507 3.678154 6.054393 3.834699 2.476720 4.773221 1.411986 9.163487 8.818228 2.849134 0.000000 9.073635 1.404323 4.180266 10.113256 9.158373 4.287575 12.085815 11.992253 9.772063 7.334231 4.921482 6.235177 5.045432 7.442739 3.787953 2.421604 6.400519 2.772621 10.175757 9.225462 1.395215 2.426846 0.000000 9.276423 2.415681 3.684186 10.135875 9.576405 5.136407 12.022328 12.200901 10.011468 7.432187 5.124981 6.530402 4.845465 7.269344 4.331031 2.845524 6.056874 2.428422 10.235940 9.625441 2.468038 1.405097 1.414754 0.000000 4.108006 12.643869 8.340028 4.248869 5.193384 8.262761 1.400900 1.245056 2.471162 5.052086 6.944481 5.929897 7.143847 5.339396 8.065846 9.174573 6.438801 9.262256 1.527741 3.170993 10.364077 10.485833 11.441534 11.526563 0.000000 2.997022 7.584465 4.634490 4.462145 2.731933 2.575130 7.169398 6.481545 3.828809 2.189255 2.172082 1.095712 3.433646 3.473071 2.720644 4.182678 3.947174 4.910582 4.824907 3.454039 5.187507 6.315666 6.500540 7.008449 6.119798 0.000000 2.937879 9.851983 4.567082 2.563081 4.371073 6.209801 5.281923 6.081483 3.892079 2.179186 3.946742 3.451604 3.435599 1.094913 5.434049 6.202570 2.185255 5.824500 3.591964 4.852231 7.613849 6.957161 8.478171 8.225386 5.027564 4.361724 0.000000 5.032509 8.160839 2.577413 5.047544 6.191704 5.843517 7.105821 8.026288 5.905315 3.428601 3.461801 3.944709 2.170441 2.185539 4.705174 4.851955 1.093216 3.984417 5.586430 6.433854 6.229382 4.816463 6.756860 6.188478 6.973011 5.039622 2.549556 0.000000 2.728885 11.824246 7.022864 2.366163 4.200646 7.508870 2.542577 3.220268 2.103205 3.578311 5.781218 4.779293 5.778760 3.599425 7.114219 8.177880 4.838072 8.107525 1.106015 3.433742 9.492727 9.336106 10.530283 10.491968 2.142415 5.213490 3.063669 5.318348 0.000000 3.259132 10.718957 6.233230 3.643507 4.618748 6.652516 2.653992 3.129210 2.177736 3.407048 5.054546 4.267637 5.094475 3.497948 6.244617 7.222389 4.417425 7.189189 1.116238 2.785471 8.467528 8.379278 9.467786 9.459383 2.139809 4.724854 3.396748 4.961539 1.797453 0.000000 2.834831 10.116469 7.098746 4.312908 2.563065 5.104557 5.468910 3.998921 2.108605 3.629005 4.834189 3.588308 5.814216 4.874300 5.453491 6.867700 5.848472 7.535862 3.438420 1.102386 7.792504 8.917275 9.106665 9.634122 4.129474 3.031408 5.293182 6.847660 4.198890 3.785158 0.000000 3.731332 11.122542 7.876231 4.850887 4.014516 6.411232 4.231310 2.489314 2.080792 4.570742 5.905428 4.797310 6.648170 5.511961 6.617848 7.905167 6.495511 8.419542 2.814208 1.103610 8.861107 9.735924 10.092418 10.513501 2.887055 4.504368 5.733946 7.359266 3.820452 3.153273 1.784648 0.000000 3.227357 9.422693 6.123920 4.558307 3.717237 4.881116 4.725674 3.768965 2.179616 3.288167 4.215593 3.290454 4.952370 4.215963 4.930199 6.151441 4.971282 6.627110 2.818724 1.113222 7.152154 7.932004 8.345801 8.717793 3.598093 3.172047 4.698625 5.876748 3.763907 2.621238 1.815603 1.808372 0.000000 7.992426 2.679172 4.645025 9.257946 7.772831 2.582765 11.369985 10.889151 8.632352 6.504093 4.187300 5.192628 4.920179 7.020516 2.723333 2.173442 6.328561 3.434384 9.298487 7.905232 1.093922 3.943027 2.183673 3.465261 10.515530 5.113178 8.113365 7.001658 9.766698 8.743083 7.595020 8.742916 7.129579 0.000000 8.645667 4.595732 2.583847 9.203890 9.271169 5.838759 10.994688 11.558773 9.426751 6.745902 4.844226 6.221898 3.980909 6.187380 4.697996 3.457064 4.817296 2.169225 9.394061 9.329064 3.941847 1.092979 3.431709 2.184528 10.709318 6.991534 6.974647 4.610631 9.477557 8.573943 9.519280 10.241002 8.447840 5.035662 0.000000 10.325908 2.632557 4.573018 11.135861 10.656070 6.204229 12.937371 13.194667 11.053423 8.465769 6.193052 7.604618 5.820431 8.222911 5.424055 3.938504 6.956739 3.432163 11.222768 10.677844 3.445508 2.184389 2.176029 1.093424 12.498190 8.100288 9.139743 6.972401 11.460996 10.412880 10.710883 11.550659 9.750892 4.353358 2.545567 0.000000 5.926437 14.148020 9.670214 5.735093 7.102343 10.051459 0.995529 2.413474 4.422793 6.757402 8.599255 7.713094 8.593611 6.764242 9.756712 10.741525 7.750819 10.673391 3.262400 5.085529 11.947934 11.791226 12.927928 12.885672 1.971118 8.005875 6.275942 8.072934 3.481319 3.550663 6.067369 4.651469 5.385500 12.177875 11.887463 13.793176 0.000000 0.4596644 0.0800857 0.0786410 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= 260 260 260 261 261 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15931 NPrTT= 82370 LenC2= 12573 LenP2D= 39050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.47D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 260 260 260 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1618.41053256140 -1617.57260877293 0.837923788463 -1618.49100026548 -0.918391492549 -1618.92568858563 -0.434688320149 -1619.03550439970 -0.109815814065 -1619.10725133165 -0.071746931958 -1619.11611320993 -0.008861878272 -1619.11844733854 -0.002334128617 -1619.11861118931 -0.000163850767 -1619.11864343551 -0.000032246206 -1619.11865344551 -0.000010009998 -1619.11869911384 -0.000045668326 -1619.11869894573 0.000000168108 -1619.11869957595 -0.000000630219 -1619.11869972455 -0.000000148603 -1619.11869978311 -0.000000058557 -1619.11869978781 -0.000000004700 -1619.11869978789 -0.000000000082 -1619.11869978799 -0.000000000094 -1619.11869978796 0.000000000021 -1619.11869979 20 1.615139929431e+03 -8.432453439849e+03 2.883734192366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737688. IVT= 260580 IEndB= 260580 NGot= 939524096 MDV= 143118861 LenX= 143118861 LenY= 143038896 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36691496e+00 2.75258330e+00 -1.88799336e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 9 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.035295452 0.021930387 -0.087649689 -0.039196334 -0.023167004 -0.010115241 0.004456854 0.014156028 0.002200638 0.089436880 0.109620257 0.086294284 -0.020527685 -0.154800603 0.041621999 0.006114596 -0.071371164 -0.005198957 0.000116888 0.030877006 -0.009901864 0.020604123 -0.028815619 0.002911485 0.011678680 0.009199741 -0.049061290 -0.046262611 0.010081998 -0.007728051 -0.013245187 -0.007082728 -0.003756802 0.010211636 -0.002481125 0.000406175 0.015864158 0.011232733 0.004647738 -0.001277854 0.015508174 -0.000982923 -0.004251843 0.036975966 0.002407181 0.014042749 -0.005138379 0.002648294 0.007612611 0.012040124 0.002113385 -0.022576324 0.005816870 -0.004148597 -0.008635240 -0.015781744 0.015955626 0.005038567 -0.004134818 0.011413289 -0.014154446 -0.007726647 -0.003702177 -0.006638440 0.010595513 -0.000539562 0.040524052 0.012213874 0.009437429 -0.007679028 0.012180579 -0.000625822 -0.008130123 0.000451508 0.001290575 -0.002998290 -0.006803010 0.001365467 0.005487739 0.001477782 0.003863437 -0.002997683 0.004364523 0.000001016 -0.000207961 0.006520249 0.005039177 -0.004273702 0.003626521 -0.005604810 -0.001130579 -0.004899218 0.003379620 0.005696253 -0.000309338 -0.001642711 -0.009989097 0.004049044 -0.005479081 0.005007157 -0.005548034 0.000673086 0.001893010 0.004603503 0.000820172 -0.005335481 0.002249001 -0.000893858 0.011017406 -0.001711949 -0.001458636 0.154800603 0.027710801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1619.19833232921 -1619.19839496987 -0.000062640662 -1619.19839337773 0.000001592132 -1619.19875143903 -0.000358061292 -1619.19875175819 -0.000000319168 -1619.19875180844 -0.000000050241 -1619.19875245128 -0.000000642841 -1619.19875253454 -0.000000083263 -1619.19875254174 -0.000000007198 -1619.19875254268 -0.000000000945 -1619.19875254285 -0.000000000167 -1619.19875254281 0.000000000037 -1619.19875254 12 1.612660727351e+03 -8.291857006106e+03 2.815290038324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737688. IVT= 260580 IEndB= 260580 NGot= 939524096 MDV= 143118861 LenX= 143118861 LenY= 143038896 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.314218 -24.297940 -18.869141 -18.829853 -18.788759 -18.780935 -18.780795 -18.774941 -14.055170 -10.061044 -10.027360 -10.022467 -10.020435 -10.019245 -9.982100 -9.971738 -9.967775 -9.967093 -9.965112 -9.963360 -9.960525 -9.959833 -9.957703 -9.951577 -9.937449 -7.905301 -5.925294 -5.922984 -5.922805 -1.127857 -1.055035 -1.037584 -0.991750 -0.970720 -0.959035 -0.899269 -0.866144 -0.843061 -0.830930 -0.761378 -0.753979 -0.734721 -0.719791 -0.708878 -0.670194 -0.645620 -0.631922 -0.608997 -0.594989 -0.585229 -0.558927 -0.552793 -0.533578 -0.501801 -0.498696 -0.488275 -0.480254 -0.472751 -0.460599 -0.453246 -0.450666 -0.439673 -0.435761 -0.435016 -0.431185 -0.422163 -0.417154 -0.415608 -0.405553 -0.399925 -0.396548 -0.390369 -0.388069 -0.384406 -0.376397 -0.372837 -0.366640 -0.358185 -0.356507 -0.342078 -0.334291 -0.333835 -0.296147 -0.283171 -0.279761 -0.273550 -0.273015 -0.259885 -0.257301 -0.254902 -0.252264 -0.239940 -0.233226 -0.221664 -0.135670 -0.106888 -0.099260 -0.085073 -0.070907 -0.069380 -0.044962 -0.018596 -0.013542 0.001805 0.018153 0.023974 0.026710 0.054034 0.064818 0.075429 0.087731 0.095319 0.095864 0.102784 0.111792 0.116443 0.121194 0.121292 0.131213 0.139603 0.143477 0.150780 0.157166 0.160254 0.161757 0.178834 0.183268 0.188610 0.198883 0.200510 0.212396 0.214732 0.222451 0.227762 0.235092 0.242107 0.246026 0.250348 0.256145 0.262606 0.269615 0.274627 0.287403 0.289027 0.294541 0.297116 0.304138 0.311286 0.316464 0.322840 0.328901 0.335266 0.338773 0.341795 0.345563 0.347932 0.352324 0.359510 0.367469 0.371326 0.374385 0.377527 0.382463 0.384188 0.398441 0.406016 0.411890 0.438026 0.442964 0.446975 0.456748 0.462334 0.464876 0.476216 0.482838 0.489267 0.502354 0.504184 0.526153 0.532159 0.542564 0.566008 0.571305 0.576639 0.582628 0.585364 0.591909 0.599310 0.605280 0.614525 0.627505 0.635158 0.643410 0.665755 0.672335 0.685025 0.706622 0.715774 0.735337 0.738252 0.744821 0.756616 0.768221 0.779615 0.786293 0.799536 0.804674 0.820449 0.830272 0.838490 0.858109 0.864423 0.875542 0.878588 0.902981 0.909585 0.914497 0.919458 0.924113 0.936994 0.944212 0.964046 0.971295 0.989165 0.991214 1.010256 1.032249 1.041897 1.050296 1.067413 1.075492 1.099077 1.116541 1.131878 1.139125 1.144506 1.151688 1.168294 1.177535 1.228091 1.274695 1.288305 1.350859 1.376757 1.405697 1.437886 1.459762 1.539971 1.553468 1.657726 1.661350 1.728997 1.923031 5.058436 5.093582 5.137111 7.390739 22.201577 22.348915 22.378917 22.445635 22.502587 22.518833 22.524929 22.536904 22.570457 22.586115 22.627734 22.639671 22.672770 22.684286 22.734610 22.748731 31.446656 41.424365 41.433412 41.440155 41.498929 41.502427 41.532759 52.968286 191.636454 121.098194 37.167750 29.114819 29.116167 29.117049 29.118598 29.118466 29.117241 22.048388 15.957895 15.954501 15.957043 15.954497 15.954303 15.952838 15.956026 15.951635 15.954449 15.951997 15.952926 15.953816 15.954513 15.954157 15.953119 15.956993 18.407308 17.468564 17.476364 17.476984 3.665470 2.553282 2.512750 2.557860 2.601674 2.853283 2.840120 1.948847 1.568252 1.648778 1.756728 1.797952 1.678272 1.905065 1.649434 2.193602 1.676183 1.777284 2.013805 1.714019 1.680197 1.752767 1.503993 2.101744 1.803422 1.539048 1.952415 1.749313 1.464947 1.227572 1.767756 1.411193 1.499748 2.142169 1.386192 1.356210 1.910458 2.000083 2.052974 1.836125 1.583909 2.029602 1.783067 2.411991 1.500161 1.378444 1.716707 1.423707 1.486178 2.201617 2.592148 2.245099 1.643509 2.404098 1.421644 1.434607 1.873025 1.693557 2.315123 2.274050 2.280437 2.372622 1.919509 2.372602 1.805368 1.740824 2.533677 2.597699 1.514830 1.926645 2.201713 2.498081 2.894462 2.199561 2.784277 2.424324 1.668303 2.605605 1.909254 1.519679 1.632581 1.405781 1.927119 1.579562 1.761721 1.735908 1.308066 1.582525 1.392633 2.004632 1.707570 2.123912 1.345515 1.190552 1.432715 1.434419 1.691238 1.417226 1.746253 1.863248 2.117019 1.437767 1.649671 1.430338 1.291789 1.465224 1.457064 1.489927 1.515922 1.339730 1.660357 1.418814 1.637176 1.713248 2.022373 1.773781 1.624855 1.879923 1.848268 1.870577 1.830892 1.742202 1.906645 1.944685 1.592124 1.609160 1.927202 2.282735 1.840558 2.440915 2.162075 1.910598 2.089886 1.894589 2.074556 1.870862 1.903711 1.791234 1.876451 2.318320 1.923141 2.120349 2.689724 2.084353 2.387792 2.143084 2.162954 2.232708 2.549980 2.122393 2.535499 2.013535 2.256868 3.023832 3.014644 2.429793 2.778148 2.406179 2.565946 2.987022 2.510856 2.596669 2.642337 2.579397 2.235968 2.355795 2.418204 2.432564 2.376954 2.643399 2.684959 2.536715 2.636367 2.587902 2.598528 2.604708 2.659924 2.512380 2.706920 2.709729 2.776426 2.706437 2.742057 3.309651 2.732168 2.855645 2.839194 2.811611 2.891236 2.907539 2.918309 2.822068 2.843450 3.072448 2.955569 2.781755 3.002058 2.937744 2.897068 3.046693 2.833400 2.955530 3.109309 2.752594 2.756698 2.858298 2.660000 2.799919 3.057013 2.733683 3.035648 2.779544 2.890898 3.995746 3.053912 2.961182 3.213398 4.688445 4.692326 4.787273 5.190994 5.169602 5.476740 6.387327 13.881515 13.799477 13.884351 29.763845 57.409301 57.406307 57.404847 57.410118 57.410132 57.409148 57.388628 57.403512 57.401688 57.392632 57.403401 57.400588 57.394900 57.394477 57.382410 57.389190 80.072131 105.854867 105.853055 105.853047 105.842323 105.843067 105.843304 135.434624 495.422627 1.612660727351D+03 PT7726.700S Tue Jul 4 19:06:46 2017 Mulliken 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74105 1.22735 0.97818 1.00483 1.13521 0.60558 1.79673 1.79669 1.79712 0.20936 0.20777 0.20989 0.69597 0.71043 0.69211 0.45403 0.27532 0.48092 1.13099 0.86131 1.02695 0.91727 1.19405 1.34679 1.37448 0.38703 0.45844 0.49378 1.13229 0.85935 0.94623 0.90830 0.99788 1.20164 1.24582 0.16860 0.36438 0.43375 1.13286 0.85888 0.98047 1.01495 1.14682 1.01287 1.10277 0.44840 0.39558 0.43514 1.13288 0.85886 0.98283 1.01707 1.23710 0.84494 1.17674 0.49242 0.29680 0.46904 1.13255 0.85914 0.97644 0.87079 1.31662 1.04406 1.00023 0.44998 0.21149 0.35745 1.13237 0.85937 0.95481 0.88880 1.12430 1.12035 1.19951 0.34759 0.35347 0.43349 1.13256 0.85913 0.98004 0.85277 1.15924 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0.16572 1.17432 0.81402 0.74972 0.59033 0.89254 0.97027 0.77219 0.12737 0.20310 0.21090 1.17433 0.81408 0.75074 0.54441 0.89294 0.95219 0.78585 0.02252 0.15602 0.22015 1.17450 0.81396 0.77805 0.33222 0.77126 0.89381 0.82822 0.00557 -0.11580 0.18298 1.17437 0.81411 0.75371 0.57272 0.94395 0.90353 0.77266 0.14188 0.04951 0.22606 1.17470 0.81399 0.81412 0.20761 0.83587 0.79571 0.78395 0.13497 0.05950 0.15485 0.49984 0.17585 0.50488 0.19782 0.50834 0.21301 0.49814 0.19200 0.50384 0.25682 0.50546 0.22207 0.50178 0.20360 0.50937 0.28423 0.50158 0.18876 0.50894 0.21815 0.50769 0.22147 0.47086 0.14157 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S F O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.981458 -0.191091 -0.258243 -0.528762 -0.508677 -0.218742 -0.414075 -0.216675 -0.262148 -0.134353 0.181700 -0.332078 0.197982 -0.213179 0.078891 0.225560 -0.345066 0.173822 -0.432422 -0.637293 -0.504767 -0.313233 0.335238 -0.352501 0.224734 0.324314 0.297298 0.278645 0.309854 0.239348 0.272466 0.294615 0.206406 0.309665 0.272912 0.270835 0.387565 0.00000 -1.39707924e+00 2.78893089e+00 -1.51288774e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5510 7.0888 -3.8454 8.8118 -158.7701 -153.7253 -158.5750 1.6576 -20.0581 1.3396 -1.7466 3.2982 -1.5515 1.6576 -20.0581 1.3396 -126.5596 49.6815 -38.2974 -54.8052 179.5527 -82.7346 -41.0850 19.6159 -11.5724 -8.0571 -13699.1144 -1606.8668 -1329.8355 269.4593 -621.8538 54.7886 65.9495 -179.4660 -27.7838 -2510.2769 -2563.5288 -498.2531 -278.7164 -54.2310 148.8104 0 -1619.1987525 8.318E-9 3.922E-5 -1.2985877,2.452104,-1.1535163,1.2323809,-14.912725,0.9959763 C01 [X(C16H12F1N1O6S1)] -1.3970792 2.7889309 -1.5128877 @ 0.000071502 -0.000033907 -0.000050338 -0.000084121 -0.000041220 -0.000029037 0.000029986 0.000039105 0.000008411 -0.000010882 0.000012440 -0.000029028 -0.000005541 -0.000003582 -0.000025218 0.000001142 -0.000052773 -0.000007297 0.000010038 0.000056159 0.000009413 -0.000029485 0.000044066 0.000011816 -0.000010854 -0.000024185 0.000208237 0.000020248 0.000017232 0.000020519 -0.000018088 -0.000042808 -0.000016066 -0.000004555 0.000026786 -0.000005939 0.000004589 0.000012784 0.000007614 -0.000037250 0.000011785 -0.000000155 -0.000008644 0.000082309 0.000008502 0.000056546 -0.000007795 0.000010587 0.000010330 -0.000013294 0.000000687 -0.000056741 -0.000022685 -0.000018441 -0.000076725 0.000079050 -0.000009805 -0.000050479 -0.000070724 -0.000079739 -0.000065533 -0.000001149 -0.000017768 0.000013443 0.000002227 0.000000984 0.000125173 0.000063113 0.000035200 -0.000021898 -0.000004344 -0.000008732 0.000051560 -0.000123782 -0.000024209 -0.000003970 -0.000005810 0.000001924 0.000008808 -0.000007545 0.000000900 -0.000000696 -0.000000978 -0.000000551 0.000018525 -0.000005137 -0.000016924 0.000011911 -0.000027242 0.000001306 0.000004701 0.000015660 -0.000005445 0.000006709 0.000019026 0.000011442 0.000005535 0.000004668 0.000010827 0.000012157 0.000004093 0.000001389 0.000006965 0.000002041 -0.000000638 0.000004545 0.000002459 -0.000001908 0.000011052 -0.000006039 -0.000002521 353.23770319999977 AuxInfo=1/0/N:20,24,14,22,17,21,12,19,23,10,16,11,18,13,25,15,2,9,7,8,6,4,5,3,1/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:37SFOO1O1O1OO1NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s1;;s10s11;s3s11;s10;s6s11;s15;s13s14;s3s16;s9;s9;s16;s18;s2s21;s22s23;s7s8s19;s12;s14;s17;s19;s19;s20;s20;s20;s21;s22;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000130098 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H12FNO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.23770319999977 0 1 AuxInfo=1/0/N:20,24,14,22,17,21,12,19,23,10,16,11,18,13,25,15,2,9,7,8,6,4,5,3,1/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:37SFOO1O1O1OO1NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s1;;s10s11;s3s11;s10;s6s11;s15;s13s14;s3s16;s9;s9;s16;s18;s2s21;s22s23;s7s8s19;s12;s14;s17;s19;s19;s20;s20;s20;s21;s22;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6780.inp" -scrdir="/scratch/" chk=000130098-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 000130098 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 32 19 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000043 0.028768 0.010025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.540265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2244.7075199330 282 660 282 94 94 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.23770319999977 AuxInfo=1/0/N:20,24,14,22,17,21,12,19,23,10,16,11,18,13,25,15,2,9,7,8,6,4,5,3,1/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:37SFOO1O1O1OO1NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s1;;s10s11;s3s11;s10;s6s11;s15;s13s14;s3s16;s9;s9;s16;s18;s2s21;s22s23;s7s8s19;s12;s14;s17;s19;s19;s20;s20;s20;s21;s22;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.293981 0.000000 6.062362 5.583950 0.000000 1.627990 11.401136 6.665613 0.000000 1.619800 10.256666 6.747666 2.871410 0.000000 5.537040 5.178137 4.207258 6.916103 5.221472 0.000000 5.062724 13.331753 8.740256 4.855718 6.336312 9.239286 0.000000 4.667153 13.124561 9.183348 5.019184 5.428488 8.588603 2.326252 0.000000 1.881261 10.951755 6.902808 2.785389 2.786088 6.196492 3.674803 2.862875 0.000000 1.900206 8.614674 4.162969 2.825062 2.838063 4.284678 5.812355 5.782759 3.067543 0.000000 4.174168 6.195519 2.470470 5.221264 4.527623 2.420051 7.688087 7.579814 5.050614 2.419417 0.000000 2.849511 7.444505 3.743277 4.087016 3.132527 2.893436 6.814471 6.490277 3.808457 1.394825 1.419861 0.000000 4.665128 6.426670 1.399242 5.336968 5.380586 3.699333 7.647075 7.963958 5.561698 2.765100 1.423589 2.443403 0.000000 2.847043 8.804222 3.675465 3.057431 4.077907 5.141491 5.774972 6.290251 3.872447 1.414267 2.852770 2.473533 2.429812 0.000000 5.367740 4.935531 2.937936 6.566674 5.392211 1.269380 8.892036 8.565164 6.127003 3.788107 1.487362 2.522946 2.535338 4.340092 0.000000 6.653914 3.705922 2.479003 7.708825 6.808993 2.420951 9.869456 9.752086 7.407541 4.919261 2.502128 3.822370 2.845403 5.132985 1.485551 0.000000 4.159593 7.794599 2.384427 4.443683 5.216130 4.900823 6.774547 7.401540 5.089830 2.421214 2.483424 2.851976 1.415168 1.403826 3.844201 4.258694 0.000000 6.906409 4.176813 1.408990 7.717292 7.343061 3.695872 9.773179 9.991210 7.701049 5.035991 2.838601 4.257034 2.419097 4.846971 2.529387 1.421830 3.682568 0.000000 2.775441 11.418200 6.952284 3.030342 4.079513 7.030928 2.383175 2.496804 1.469231 3.546861 5.535001 4.515998 5.707471 3.834937 6.743192 7.852638 4.985137 7.909984 0.000000 2.803735 10.299616 6.908917 4.103562 3.137320 5.506019 4.471818 3.164454 1.476891 3.503645 4.870003 3.711155 5.640872 4.533391 5.650448 6.968514 5.518182 7.471535 2.523114 0.000000 7.882960 2.414407 3.753957 9.023412 7.865314 2.895689 11.108911 10.853252 8.575927 6.233244 3.822473 5.033845 4.263584 6.538259 2.521134 1.419580 5.675264 2.444523 9.097742 7.981961 0.000000 8.274216 3.697238 2.390886 9.002829 8.745368 4.894690 10.903180 11.248015 9.046946 6.387566 4.248704 5.665507 3.678154 6.054393 3.834699 2.476720 4.773221 1.411986 9.163487 8.818228 2.849134 0.000000 9.073634 1.404323 4.180265 10.113255 9.158372 4.287575 12.085814 11.992253 9.772062 7.334230 4.921482 6.235178 5.045432 7.442739 3.787954 2.421604 6.400519 2.772620 10.175757 9.225461 1.395215 2.426845 0.000000 9.276423 2.415681 3.684185 10.135875 9.576405 5.136407 12.022328 12.200901 10.011468 7.432187 5.124981 6.530402 4.845465 7.269344 4.331031 2.845525 6.056874 2.428423 10.235940 9.625441 2.468038 1.405097 1.414754 0.000000 4.108006 12.643868 8.340028 4.248869 5.193384 8.262761 1.400900 1.245056 2.471162 5.052086 6.944480 5.929897 7.143847 5.339396 8.065845 9.174572 6.438801 9.262256 1.527741 3.170993 10.364077 10.485833 11.441533 11.526563 0.000000 2.997022 7.584464 4.634490 4.462145 2.731933 2.575130 7.169397 6.481545 3.828808 2.189255 2.172082 1.095711 3.433646 3.473071 2.720644 4.182678 3.947174 4.910581 4.824907 3.454039 5.187507 6.315666 6.500539 7.008449 6.119797 0.000000 2.937879 9.851983 4.567082 2.563081 4.371073 6.209800 5.281923 6.081484 3.892079 2.179186 3.946742 3.451604 3.435599 1.094912 5.434049 6.202570 2.185255 5.824499 3.591964 4.852231 7.613849 6.957160 8.478171 8.225385 5.027565 4.361724 0.000000 5.032509 8.160838 2.577413 5.047545 6.191704 5.843517 7.105821 8.026288 5.905315 3.428601 3.461801 3.944710 2.170441 2.185539 4.705174 4.851955 1.093216 3.984417 5.586430 6.433854 6.229382 4.816463 6.756860 6.188478 6.973011 5.039622 2.549556 0.000000 2.728885 11.824246 7.022865 2.366163 4.200645 7.508870 2.542577 3.220268 2.103205 3.578311 5.781218 4.779293 5.778760 3.599425 7.114219 8.177880 4.838072 8.107525 1.106015 3.433742 9.492727 9.336107 10.530283 10.491968 2.142415 5.213489 3.063669 5.318349 0.000000 3.259132 10.718957 6.233230 3.643507 4.618748 6.652516 2.653992 3.129211 2.177736 3.407047 5.054546 4.267636 5.094475 3.497948 6.244616 7.222388 4.417425 7.189189 1.116238 2.785471 8.467528 8.379277 9.467786 9.459383 2.139809 4.724854 3.396748 4.961539 1.797454 0.000000 2.834831 10.116469 7.098746 4.312907 2.563064 5.104557 5.468910 3.998921 2.108605 3.629004 4.834189 3.588307 5.814216 4.874300 5.453490 6.867699 5.848472 7.535861 3.438420 1.102386 7.792503 8.917275 9.106665 9.634122 4.129473 3.031407 5.293181 6.847660 4.198890 3.785158 0.000000 3.731332 11.122542 7.876231 4.850888 4.014516 6.411232 4.231310 2.489314 2.080792 4.570742 5.905427 4.797310 6.648170 5.511961 6.617847 7.905167 6.495511 8.419542 2.814208 1.103610 8.861107 9.735924 10.092417 10.513501 2.887054 4.504368 5.733946 7.359266 3.820452 3.153273 1.784649 0.000000 3.227357 9.422693 6.123920 4.558307 3.717236 4.881117 4.725674 3.768965 2.179616 3.288167 4.215593 3.290454 4.952370 4.215964 4.930198 6.151441 4.971282 6.627111 2.818724 1.113221 7.152154 7.932005 8.345801 8.717793 3.598092 3.172047 4.698625 5.876748 3.763907 2.621238 1.815603 1.808372 0.000000 7.992426 2.679172 4.645025 9.257946 7.772831 2.582764 11.369985 10.889151 8.632352 6.504093 4.187300 5.192628 4.920180 7.020517 2.723334 2.173443 6.328561 3.434385 9.298488 7.905232 1.093923 3.943027 2.183673 3.465262 10.515530 5.113179 8.113365 7.001658 9.766699 8.743083 7.595020 8.742916 7.129580 0.000000 8.645667 4.595732 2.583847 9.203890 9.271168 5.838759 10.994688 11.558773 9.426751 6.745903 4.844226 6.221898 3.980909 6.187380 4.697996 3.457064 4.817296 2.169225 9.394061 9.329064 3.941847 1.092979 3.431708 2.184527 10.709318 6.991533 6.974646 4.610631 9.477557 8.573943 9.519279 10.241002 8.447840 5.035662 0.000000 10.325908 2.632557 4.573018 11.135861 10.656070 6.204229 12.937370 13.194667 11.053423 8.465769 6.193052 7.604619 5.820431 8.222912 5.424055 3.938504 6.956739 3.432164 11.222768 10.677843 3.445509 2.184389 2.176029 1.093423 12.498189 8.100288 9.139743 6.972401 11.460997 10.412880 10.710883 11.550659 9.750893 4.353358 2.545566 0.000000 5.926437 14.148020 9.670215 5.735093 7.102342 10.051459 0.995529 2.413474 4.422793 6.757402 8.599255 7.713094 8.593611 6.764242 9.756711 10.741525 7.750819 10.673391 3.262400 5.085529 11.947934 11.791226 12.927928 12.885672 1.971118 8.005874 6.275942 8.072934 3.481319 3.550663 6.067369 4.651469 5.385500 12.177875 11.887463 13.793176 0.000000 C16H12FNO6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.23770319999977 AuxInfo=1/0/N:20,24,14,22,17,21,12,19,23,10,16,11,18,13,25,15,2,9,7,8,6,4,5,3,1/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:37SFOO1O1O1OO1NC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s1;;s10s11;s3s11;s10;s6s11;s15;s13s14;s3s16;s9;s9;s16;s18;s2s21;s22s23;s7s8s19;s12;s14;s17;s19;s19;s20;s20;s20;s21;s22;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4596644 0.0800857 0.0786410 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= 15931 NPrTT= 82370 LenC2= 12573 LenP2D= 39050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.47D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 260 260 260 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1618.45024594452 -1617.13100816110 1.319237783418 -1618.23386989582 -1.102861734712 -1616.00532410206 2.228545793756 -1619.10448572580 -3.099161623744 -1619.05791916351 0.046566562296 -1619.05280256029 0.005116603219 -1619.19516113804 -0.142358577756 -1619.19707661722 -0.001915479173 -1619.19823889516 -0.001162277944 -1619.19833714200 -0.000098246834 -1619.19834381852 -0.000006676527 -1619.19874693449 -0.000403115971 -1619.19874571296 0.000001221536 -1619.19874764355 -0.000001930591 -1619.19874794589 -0.000000302343 -1619.19874815441 -0.000000208520 -1619.19874817851 -0.000000024098 -1619.19874818152 -0.000000003014 -1619.19874818198 -0.000000000461 -1619.19874818199 -0.000000000009 -1619.19874818199 0.000000000000 -1619.19874818 22 1.612660770098e+03 -8.291857248231e+03 2.815290210018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738148. IVT= 261040 IEndB= 261040 NGot= 939524096 MDV= 143118401 LenX= 143118401 LenY= 143038436 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= 39903 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807488392. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 7.44D+02 1.57D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 4.15D+02 2.90D+00. 111 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.43D+00 1.27D-01. 111 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.71D-03 3.97D-03. 103 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 7.00D-07 5.70D-05. 26 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.17D-10 8.64D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.44D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 576 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.145 4.222 222.741 19.154 -14.225 141.393 591.063 2.476 614.248 55.987 -62.708 268.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3996.800S Tue Jul 4 19:23:37 2017 -88.31422 -24.29794 -18.86914 -18.82985 -18.78876 -18.78093 -18.78080 -18.77494 -14.05518 -10.06104 -10.02736 -10.02247 -10.02043 -10.01924 -9.98210 -9.97174 -9.96777 -9.96709 -9.96511 -9.96335 -9.96052 -9.95983 -9.95770 -9.95158 -9.93745 -7.90530 -5.92529 -5.92298 -5.92280 -1.12786 -1.05503 -1.03758 -0.99175 -0.97072 -0.95903 -0.89927 -0.86615 -0.84306 -0.83093 -0.76138 -0.75398 -0.73472 -0.71979 -0.70888 -0.67019 -0.64562 -0.63192 -0.60900 -0.59499 -0.58523 -0.55893 -0.55279 -0.53358 -0.50180 -0.49870 -0.48827 -0.48025 -0.47275 -0.46060 -0.45325 -0.45066 -0.43967 -0.43576 -0.43502 -0.43118 -0.42216 -0.41715 -0.41561 -0.40555 -0.39993 -0.39655 -0.39037 -0.38807 -0.38440 -0.37640 -0.37284 -0.36664 -0.35818 -0.35651 -0.34208 -0.33429 -0.33383 -0.29615 -0.28317 -0.27976 -0.27355 -0.27301 -0.25988 -0.25730 -0.25490 -0.25226 -0.23994 -0.23323 -0.22166 -0.13567 -0.10689 -0.09926 -0.08507 -0.07091 -0.06938 -0.04496 -0.01859 -0.01354 0.00181 0.01816 0.02397 0.02671 0.05404 0.06481 0.07543 0.08773 0.09532 0.09587 0.10279 0.11179 0.11644 0.12120 0.12129 0.13121 0.13960 0.14348 0.15078 0.15718 0.16025 0.16176 0.17883 0.18327 0.18862 0.19889 0.20052 0.21242 0.21474 0.22246 0.22777 0.23510 0.24211 0.24603 0.25036 0.25615 0.26261 0.26963 0.27464 0.28741 0.28903 0.29454 0.29712 0.30414 0.31129 0.31646 0.32284 0.32890 0.33527 0.33877 0.34180 0.34557 0.34793 0.35233 0.35951 0.36747 0.37132 0.37440 0.37753 0.38247 0.38420 0.39845 0.40602 0.41189 0.43803 0.44296 0.44698 0.45675 0.46234 0.46488 0.47622 0.48284 0.48927 0.50235 0.50418 0.52615 0.53215 0.54256 0.56601 0.57131 0.57663 0.58262 0.58536 0.59191 0.59931 0.60528 0.61452 0.62751 0.63516 0.64340 0.66575 0.67232 0.68503 0.70662 0.71577 0.73534 0.73825 0.74482 0.75662 0.76822 0.77961 0.78630 0.79954 0.80467 0.82046 0.83028 0.83849 0.85811 0.86442 0.87554 0.87858 0.90298 0.90958 0.91450 0.91946 0.92411 0.93700 0.94422 0.96406 0.97130 0.98918 0.99122 1.01026 1.03226 1.04192 1.05032 1.06741 1.07551 1.09908 1.11654 1.13188 1.13912 1.14451 1.15170 1.16830 1.17755 1.22810 1.27471 1.28831 1.35086 1.37677 1.40569 1.43788 1.45977 1.53997 1.55347 1.65772 1.66135 1.72900 1.92303 5.05844 5.09358 5.13711 7.39074 22.20158 22.34892 22.37892 22.44564 22.50259 22.51884 22.52493 22.53691 22.57046 22.58611 22.62774 22.63967 22.67277 22.68429 22.73461 22.74874 31.44665 41.42437 41.43341 41.44016 41.49893 41.50243 41.53276 52.96829 191.63646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S F O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.981482 -0.191092 -0.258256 -0.528775 -0.508672 -0.218750 -0.414074 -0.216671 -0.262191 -0.134297 0.181734 -0.332061 0.198032 -0.213279 0.078900 0.225565 -0.345097 0.173818 -0.432414 -0.637371 -0.504771 -0.313229 0.335237 -0.352489 0.224738 0.324309 0.297304 0.278652 0.309851 0.239350 0.272491 0.294633 0.206423 0.309666 0.272912 0.270827 0.387564 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 22 23 24 25 S F O O O O O O N C C C C C C C C C C C C C C C C 0.981482 -0.191092 -0.258256 -0.528775 -0.508672 -0.218750 -0.026510 -0.216671 -0.262191 -0.134297 0.181734 -0.007752 0.198032 0.084025 0.078900 0.225565 -0.066446 0.173818 0.116788 0.136177 -0.195105 -0.040317 0.335237 -0.081662 0.224738 0.00000 1.41847802e+00 2.82126953e+00 1.43080460e+00 3.64145274e+02 4.22204464e+00 2.22741306e+02 1.91536259e+01 -1.42249617e+01 1.41393219e+02 -6.8282 -3.0792 -0.0002 0.0014 0.0020 3.6379 15.8162 24.7495 32.4515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7585 24.7059 32.3486 41.0409 59.8387 80.9797 87.8460 96.0033 136.3649 151.1462 159.1941 178.5142 186.7197 197.0207 201.7260 240.6644 243.0933 253.1137 279.8994 302.6154 319.1228 344.6889 358.7051 369.6835 380.6918 397.4447 414.9037 425.1310 446.6615 459.9792 472.6692 499.6081 510.6357 527.6755 545.4937 548.2006 568.8108 617.2309 618.9862 646.1047 653.0076 683.9578 698.7564 723.5755 749.7596 798.4027 806.7405 827.3453 834.7361 843.7062 848.9723 862.1995 895.4200 913.6239 952.2365 953.6866 960.4664 975.5784 982.4758 991.4277 1033.9850 1047.2524 1087.0106 1093.9414 1115.1916 1133.8357 1135.9588 1164.6116 1203.5843 1205.1121 1210.8558 1236.5976 1250.1974 1262.5366 1268.8352 1272.0069 1364.3593 1399.2314 1403.2328 1413.8277 1416.5340 1436.0192 1438.2228 1439.6154 1463.5722 1464.2025 1477.0158 1556.0384 1570.7674 1597.2830 1604.5150 1630.8364 1680.7203 2900.1308 2922.6114 3040.9797 3055.2201 3104.5513 3152.9525 3156.4199 3170.3191 3175.1516 3178.7539 3188.9442 3521.5003 8.1810 7.8478 7.7486 11.4891 4.3377 5.9006 8.1828 5.1707 5.7689 6.3857 6.8345 8.7297 8.2391 5.0030 7.6735 1.3465 3.5133 5.3683 5.8168 4.6155 6.9607 6.9147 7.0146 7.7972 7.3522 7.5583 3.6046 9.4135 8.1451 3.2839 6.4627 1.9789 11.1438 3.8307 4.1125 6.2715 4.6912 2.2347 5.9210 2.4716 7.1164 5.1302 7.6822 4.0915 7.2757 3.8082 15.5260 1.5259 4.9001 1.6310 4.5401 7.1362 3.9841 1.4830 1.4162 1.3982 9.5116 3.7183 1.3757 1.9179 2.4810 2.0076 2.5612 1.3830 1.6122 1.5338 1.5806 2.1394 3.7281 4.3444 1.9847 5.7407 1.4116 1.6643 1.9584 1.2424 1.5938 8.9731 8.4745 1.1551 5.9937 4.1116 1.3377 1.9866 1.1027 2.6834 1.0504 8.4160 8.7269 9.3952 7.7253 7.9532 8.6186 1.0674 1.0469 1.0890 1.0853 1.1001 1.0922 1.0897 1.0892 1.0929 1.0967 1.0981 1.0642 0.0012 0.0028 0.0048 0.0114 0.0092 0.0228 0.0372 0.0281 0.0632 0.0860 0.1020 0.1639 0.1692 0.1144 0.1840 0.0460 0.1223 0.2026 0.2685 0.2490 0.4177 0.4840 0.5318 0.6278 0.6278 0.7034 0.3656 1.0024 0.9574 0.4094 0.8507 0.2910 1.7120 0.6284 0.7210 1.1105 0.8943 0.5016 1.3366 0.6079 1.7879 1.4140 2.2100 1.2621 2.4097 1.4302 5.9536 0.6154 2.0117 0.6840 1.9280 3.1256 1.8821 0.7294 0.7566 0.7493 5.1697 2.0851 0.7824 1.1107 1.5628 1.2973 1.7830 0.9751 1.1813 1.1617 1.2017 1.7097 3.1820 3.7173 1.7145 5.1721 1.2999 1.5630 1.8577 1.1844 1.7480 10.3507 9.8315 1.3604 7.0860 4.9956 1.6303 2.4257 1.3917 3.3896 1.3501 12.0059 12.6863 14.1228 11.7180 12.4627 14.3443 5.2894 5.2684 5.9332 5.9689 6.2470 6.3970 6.3968 6.4499 6.4920 6.5293 6.5796 7.7756 0.4921 1.0542 0.3679 0.5422 1.6855 3.2553 0.4896 1.2629 3.3958 0.3188 2.5795 0.4635 3.5824 3.1343 0.0844 3.3285 1.2239 7.2995 0.8142 7.1306 2.6015 14.6170 19.9125 1.3572 2.9992 8.5338 1.4489 52.2448 112.0397 0.2336 21.0961 24.4198 0.8545 23.5079 21.8171 22.3576 21.2017 127.0560 0.8388 76.4086 2.8453 2.9380 5.0838 0.3105 30.5899 2.3058 79.1316 61.2679 31.3833 48.8974 51.8732 3.5433 47.6202 18.4365 3.3175 5.3096 51.8625 1.7822 2.0329 17.9825 361.7716 37.5844 8.2474 9.1900 38.2653 27.6947 24.9214 40.6637 43.4217 8.9708 9.2926 13.4274 5.6903 27.4969 273.4345 6.7767 102.1333 9.1837 10.8628 26.9033 5.1356 84.6405 119.5283 205.5551 37.8567 138.9616 33.5281 66.4910 95.8905 65.2814 49.5326 3.0962 214.7050 46.5927 51.5328 12.7235 7.4709 1.5327 8.6163 4.1122 0.9949 7.4696 2.1295 0.9526 35.6682 16 9 8 8 8 8 8 8 7 6 6 6 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