Gaussian 09 GINC-KIMIK2027 CBGUSER 000292594 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1924999999998 0 1 AuxInfo=1/0/N:16,17,19,20,14,15,18,13,11,10,12,9,8,5,4,3,6,7,2,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,17.1,18.1/rA:36SOOOOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;s3;s4s10;s2s8s10;s5s11;s2s13;s8;s15;s15;s1;s16s18;s17s18;s10;s11;s12;s13;s14;s14;s8;s3;s4;s5;s16;s17;s19;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21364.inp" -scrdir="/scratch/" chk=000292594.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292594 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 3 3 4 4 5 5 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 6 7 9 18 12 14 10 28 11 29 13 30 12 15 27 35 36 11 12 21 13 22 23 14 24 25 26 16 17 19 31 20 32 19 20 33 34 1.4517 1.4515 1.7248 1.7108 1.4478 1.4336 1.4378 0.9847 1.4358 0.986 1.4252 0.9807 1.4736 1.4073 1.0265 1.0172 1.0171 1.5436 1.5547 1.1161 1.5433 1.1148 1.1196 1.5357 1.1186 1.1029 1.1087 1.417 1.4147 1.3894 1.0866 1.3889 1.0925 1.4022 1.4027 1.0973 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 6 7 7 9 12 10 11 13 12 12 15 1 1 35 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 8 8 10 5 5 5 11 11 14 2 2 2 13 13 25 8 8 16 15 15 19 15 15 20 1 1 19 16 16 18 17 17 18 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 9 18 9 18 18 14 28 29 30 15 27 27 35 36 36 11 12 21 12 21 21 10 13 22 13 22 22 8 10 23 10 23 23 11 14 24 14 24 24 13 25 26 25 26 26 16 17 17 19 31 31 20 32 32 19 20 20 18 33 33 18 34 34 120.8497 105.1727 109.7756 105.1142 109.891 104.6168 115.5109 109.9093 110.071 111.8012 121.1006 113.4717 117.9738 117.8242 117.8498 108.9 107.5162 101.5798 110.105 114.8599 109.9192 112.4005 103.2468 109.5259 108.1766 113.4164 110.4509 111.5839 100.3921 113.097 109.2088 110.103 113.6553 110.1284 110.0202 110.8535 102.5536 110.764 110.7679 111.6139 109.1658 110.1786 102.3259 113.018 112.1596 109.468 118.7336 120.9885 120.1279 119.3123 120.6369 120.0499 119.3571 120.369 120.2179 120.1532 120.1953 119.6482 120.7592 119.4975 119.7428 120.7818 119.479 119.7344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 6 6 7 7 18 18 6 6 7 7 9 9 14 14 14 12 12 12 28 28 28 29 29 29 30 30 30 15 15 15 27 27 27 12 12 27 27 3 3 3 12 12 12 21 21 21 3 3 3 11 11 11 21 21 21 4 4 4 10 10 10 22 22 22 5 5 5 11 11 11 24 24 24 8 8 17 17 8 8 16 16 15 15 31 31 15 15 32 32 1 1 20 20 1 1 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 9 9 9 9 9 18 18 18 18 18 18 12 12 12 14 14 14 10 10 10 11 11 11 13 13 13 12 12 12 12 12 12 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 35 36 35 36 35 36 19 20 19 20 19 20 8 10 23 13 25 26 11 12 21 10 13 22 11 14 24 2 10 23 2 10 23 16 17 16 17 4 13 22 4 13 22 4 13 22 2 8 23 2 8 23 2 8 23 5 14 24 5 14 24 5 14 24 2 25 26 2 25 26 2 25 26 19 31 19 31 20 32 20 32 18 33 18 33 18 34 18 34 16 33 16 33 17 34 17 34 130.9012 -2.9745 2.3225 -131.5532 -113.4403 112.6839 21.409 -157.9155 156.6101 -22.7144 -90.9991 89.6763 -169.1355 -51.8706 71.1373 63.3772 -61.2871 -177.6307 -79.4314 159.5931 40.3023 171.9447 50.8356 -70.9839 -65.081 57.7777 177.0296 -132.8077 107.7315 -16.3514 16.4161 -103.0447 132.8724 156.4705 -27.975 8.5733 -175.8722 93.0827 -148.4838 -22.3732 -154.6936 -36.2601 89.8504 -26.7692 91.6643 -142.2251 152.6327 -95.9648 30.1356 36.94 148.3425 -85.557 -89.7233 21.6793 147.7797 -75.35 161.7387 37.33 169.9081 46.9968 -77.4119 44.401 -78.5104 157.0809 178.3726 -58.6409 65.6931 -59.2003 63.7862 -171.8798 64.7252 -172.2883 -47.9543 176.1623 -3.4843 0.5685 -179.0782 -176.2502 1.0315 -0.7572 176.5245 0.4318 -179.3175 -179.9194 0.3312 -0.0514 179.1531 -177.3373 1.8673 179.4362 -0.815 -1.2355 178.5132 -179.6298 1.1676 1.0423 -178.1603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10024 LenP2D= 31775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.49D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00568 0.00748 0.00876 0.00952 0.01111 0.01229 0.01249 0.01355 0.01546 0.01629 0.01858 0.01932 0.01988 0.02035 0.02065 0.02122 0.02154 0.02166 0.02205 0.02812 0.03147 0.03827 0.04628 0.04758 0.04915 0.05062 0.05391 0.05678 0.05939 0.06242 0.06651 0.07090 0.07221 0.08521 0.10333 0.10498 0.10752 0.11135 0.11634 0.12817 0.13024 0.13889 0.15705 0.15799 0.15959 0.15982 0.15999 0.16000 0.16002 0.16024 0.16234 0.16479 0.16731 0.17956 0.18913 0.19522 0.20260 0.20917 0.22005 0.22270 0.23013 0.23923 0.24985 0.25595 0.26107 0.27269 0.27874 0.28536 0.29484 0.30439 0.31725 0.31868 0.32075 0.32558 0.32771 0.33368 0.33983 0.33992 0.34628 0.35196 0.36230 0.37159 0.38887 0.39971 0.40341 0.40625 0.41535 0.41997 0.43369 0.44254 0.44359 0.44793 0.45284 0.45627 0.46016 0.47700 0.50279 0.50465 0.51205 0.55753 0.95244 RFO step: Lambda=-1.17239466D-06. 1 2 3 0.00165427 0.00000171 0.00000000 0.00000329 0.00000295 0.00000295 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 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 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 D93 D94 D95 D96 D97 3.08402 3.08320 3.49514 3.51758 2.80901 2.78084 2.76192 1.87429 2.76654 1.87544 2.78916 1.87690 2.72993 2.63908 1.93136 1.95429 1.95428 2.90471 2.93035 2.09807 2.90240 2.11111 2.10111 2.91396 2.08391 2.10716 2.07995 2.69964 2.69867 2.65364 2.07165 2.65751 2.06541 2.65795 2.65573 2.06830 2.06871 2.15405 1.84495 1.88358 1.84229 1.88774 1.82479 1.98452 1.88104 1.88757 1.90638 2.19522 1.99091 2.06560 1.87280 1.87451 1.96998 1.92497 1.85563 1.94295 1.93770 1.89553 1.90724 1.85374 1.95802 1.91750 1.94325 1.89472 1.89558 1.81351 1.90785 1.92983 1.99924 1.91781 1.89460 1.92708 1.96858 1.81461 1.90353 1.92105 1.92768 1.92883 1.92042 1.84216 1.92357 1.94285 1.90439 2.07832 2.12269 2.08172 2.10670 2.08892 2.08751 2.09701 2.09038 2.09315 2.06678 2.07224 2.14361 2.06388 2.11870 2.10053 2.07245 2.11216 2.09737 2.20518 0.08255 -0.10272 -2.22535 -2.09214 2.06841 0.36092 -2.74600 2.72869 -0.37824 -1.59743 1.57883 3.13501 -1.00660 1.07816 1.04942 -1.07888 -3.13129 -0.97227 -3.07453 1.13314 2.93043 0.80358 -1.30679 -1.23324 0.90136 2.99001 -2.36006 1.84294 -0.29491 0.50844 -1.57174 2.57359 2.77033 -0.40373 -0.08766 3.02147 1.13809 -3.00885 -0.92302 -3.09286 -0.95661 1.12922 -0.99551 1.14074 -3.05662 3.03493 -1.22182 0.92855 0.94092 2.96735 -1.16546 -1.14947 0.87696 3.02734 -1.06826 3.04257 0.92519 3.14002 0.96766 -1.14971 1.05470 -1.11766 3.04816 3.13916 -1.01758 1.09799 -0.99626 1.13019 -3.03743 1.11707 -3.03966 -0.92409 3.14145 -0.01144 0.03155 -3.12134 3.12805 -0.09165 -0.04607 3.01742 0.00509 -3.12322 -3.12522 0.02966 0.02358 3.11268 -3.03979 0.04931 -3.13426 -0.00581 -0.02884 3.09961 3.11981 0.03025 0.01450 -3.07506 -0.00022 -0.00023 0.00048 0.00014 0.00000 0.00001 0.00017 -0.00002 0.00011 -0.00003 0.00002 -0.00002 -0.00008 -0.00004 0.00000 0.00006 0.00005 -0.00005 -0.00007 -0.00003 0.00002 -0.00007 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00000 0.00004 -0.00009 0.00001 -0.00007 0.00000 -0.00002 -0.00005 0.00001 0.00004 -0.00008 -0.00006 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00003 0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00004 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00005 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00040 -0.00040 0.00176 -0.00024 0.00004 -0.00014 0.00045 0.00013 0.00021 0.00002 0.00008 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00035 -0.00026 -0.00006 -0.00024 0.00007 -0.00008 0.00029 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00036 0.00017 0.00026 0.00006 0.00028 -0.00049 0.00022 -0.00062 0.00001 0.00007 0.00012 0.00010 0.00009 -0.00074 -0.00070 -0.00022 -0.00006 0.00015 -0.00032 -0.00044 0.00066 -0.00003 -0.00038 0.00017 -0.00012 -0.00007 0.00040 0.00000 0.00002 -0.00030 0.00006 0.00002 0.00005 0.00015 0.00000 -0.00003 -0.00012 -0.00031 0.00044 0.00006 0.00036 -0.00003 -0.00021 -0.00008 0.00016 -0.00021 -0.00004 0.00006 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0.00001 0.00041 -0.00001 0.00036 -0.00004 0.00003 -0.00004 -0.00016 -0.00007 -0.00001 0.00014 0.00014 -0.00027 0.00003 -0.00008 0.00001 -0.00028 0.00002 -0.00002 -0.00005 0.00005 0.00001 -0.00001 0.00002 0.00008 -0.00002 0.00005 -0.00007 -0.00009 -0.00009 -0.00003 -0.00003 -0.00008 0.00025 0.00005 -0.00007 0.00019 -0.00042 0.00009 -0.00034 0.00000 -0.00012 -0.00008 -0.00003 0.00003 -0.00095 -0.00080 -0.00066 -0.00039 -0.00042 0.00012 0.00036 -0.00030 0.00066 0.00036 -0.00002 -0.00013 -0.00009 -0.00011 -0.00001 0.00013 0.00020 -0.00026 -0.00019 0.00000 0.00011 0.00010 -0.00035 0.00005 -0.00017 0.00017 0.00023 -0.00003 0.00019 0.00013 -0.00023 -0.00017 0.00014 -0.00009 0.00008 0.00002 -0.00002 0.00000 0.00002 0.00005 0.00015 -0.00022 -0.00012 -0.00010 0.00022 -0.00009 0.00000 0.00008 -0.00016 0.00000 0.00013 -0.00192 -0.00016 -0.00194 -0.00018 -0.00194 -0.00018 -0.00052 -0.00039 -0.00043 -0.00031 -0.00063 -0.00050 0.00090 0.00085 0.00095 -0.00002 0.00016 -0.00017 -0.00132 -0.00127 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0.00031 -0.00001 0.00047 -0.00091 0.00031 -0.00096 0.00001 -0.00006 0.00003 0.00006 0.00010 -0.00170 -0.00150 -0.00089 -0.00045 -0.00027 -0.00020 -0.00009 0.00037 0.00064 -0.00001 0.00015 -0.00025 -0.00017 0.00029 -0.00001 0.00015 -0.00011 -0.00020 -0.00018 0.00005 0.00026 0.00010 -0.00038 -0.00007 -0.00049 0.00061 0.00030 0.00032 0.00017 -0.00008 -0.00031 -0.00001 -0.00007 -0.00012 0.00015 -0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00017 -0.00024 -0.00008 -0.00007 0.00015 -0.00006 -0.00006 0.00011 -0.00010 -0.00007 0.00016 -0.00305 -0.00021 -0.00278 0.00006 -0.00292 -0.00008 -0.00059 -0.00057 -0.00054 -0.00052 -0.00078 -0.00076 0.00106 0.00089 0.00102 -0.00098 -0.00092 -0.00087 0.00154 0.00206 0.00157 0.00191 0.00203 0.00212 -0.00120 -0.00203 -0.00192 -0.00105 -0.00092 -0.00118 -0.00027 -0.00014 -0.00040 -0.00003 0.00017 -0.00083 -0.00063 -0.00093 -0.00085 -0.00078 -0.00159 -0.00152 -0.00145 -0.00063 -0.00055 -0.00048 -0.00037 -0.00036 -0.00022 0.00039 0.00040 0.00054 -0.00042 -0.00041 -0.00027 0.00020 0.00095 0.00051 0.00023 0.00097 0.00054 -0.00003 0.00072 0.00029 0.00069 0.00091 0.00060 0.00020 0.00042 0.00011 0.00083 0.00105 0.00074 0.00019 0.00024 0.00000 0.00005 -0.00008 -0.00040 0.00012 -0.00020 -0.00031 0.00007 -0.00036 0.00002 0.00009 -0.00033 0.00039 -0.00003 0.00056 0.00019 0.00053 0.00016 -0.00045 -0.00003 -0.00042 0.00000 3.08338 3.08255 3.49848 3.51782 2.80901 2.78071 2.76279 1.87441 2.76711 1.87542 2.78927 1.87689 2.72976 2.63902 1.93134 1.95441 1.95440 2.90409 2.93012 2.09794 2.90217 2.11091 2.10105 2.91422 2.08386 2.10721 2.07999 2.69961 2.69869 2.65368 2.07162 2.65749 2.06535 2.65785 2.65563 2.06829 2.06870 2.15361 1.84537 1.88389 1.84228 1.88822 1.82388 1.98483 1.88008 1.88758 1.90632 2.19524 1.99096 2.06570 1.87110 1.87301 1.96909 1.92453 1.85536 1.94275 1.93762 1.89590 1.90788 1.85373 1.95817 1.91725 1.94308 1.89502 1.89557 1.81367 1.90774 1.92963 1.99906 1.91786 1.89487 1.92717 1.96820 1.81454 1.90304 1.92166 1.92797 1.92915 1.92059 1.84208 1.92326 1.94283 1.90432 2.07820 2.12284 2.08170 2.10670 2.08895 2.08749 2.09706 2.09055 2.09291 2.06670 2.07217 2.14376 2.06383 2.11864 2.10064 2.07235 2.11209 2.09753 2.20213 0.08233 -0.10550 -2.22530 -2.09506 2.06833 0.36033 -2.74657 2.72815 -0.37876 -1.59821 1.57807 3.13608 -1.00571 1.07917 1.04844 -1.07980 -3.13216 -0.97073 -3.07247 1.13471 2.93234 0.80561 -1.30467 -1.23445 0.89933 2.98809 -2.36112 1.84202 -0.29609 0.50816 -1.57189 2.57319 2.77030 -0.40356 -0.08849 3.02084 1.13716 -3.00970 -0.92380 -3.09445 -0.95813 1.12777 -0.99614 1.14018 -3.05710 3.03456 -1.22218 0.92834 0.94130 2.96774 -1.16492 -1.14989 0.87655 3.02707 -1.06806 3.04351 0.92571 3.14024 0.96864 -1.14917 1.05467 -1.11694 3.04844 3.13984 -1.01667 1.09858 -0.99606 1.13061 -3.03732 1.11790 -3.03862 -0.92336 -3.14155 -0.01120 0.03154 -3.12129 3.12797 -0.09205 -0.04595 3.01722 0.00478 -3.12315 -3.12558 0.02967 0.02366 3.11235 -3.03940 0.04928 -3.13370 -0.00562 -0.02831 3.09977 3.11936 0.03022 0.01408 -3.07506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000475 0.000051 0.008282 0.001654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.725689e-06 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 1 1 1 1 2 2 3 3 4 4 5 5 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 6 7 9 18 12 14 10 28 11 29 13 30 12 15 27 35 36 11 12 21 13 22 23 14 24 25 26 16 17 19 31 20 32 19 20 33 34 1.632 1.6316 1.8495 1.8614 1.4865 1.4716 1.4615 0.9918 1.464 0.9924 1.476 0.9932 1.4446 1.3965 1.022 1.0342 1.0342 1.5371 1.5507 1.1103 1.5359 1.1172 1.1119 1.542 1.1028 1.1151 1.1007 1.4286 1.4281 1.4042 1.0963 1.4063 1.093 1.4065 1.4054 1.0945 1.0947 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 6 6 6 7 7 9 12 10 11 13 12 12 15 1 1 35 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 8 8 10 5 5 5 11 11 14 2 2 2 13 13 25 8 8 16 15 15 19 15 15 20 1 1 19 16 16 18 17 17 18 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 9 18 9 18 18 14 28 29 30 15 27 27 35 36 36 11 12 21 12 21 21 10 13 22 13 22 22 8 10 23 10 23 23 11 14 24 14 24 24 13 25 26 25 26 26 16 17 17 19 31 31 20 32 32 19 20 20 18 33 33 18 34 34 123.4178 105.708 107.9211 105.5554 108.1598 104.553 113.7046 107.7755 108.1498 109.2276 125.7766 114.0705 118.3501 107.3033 107.4016 112.8716 110.2929 106.3197 111.323 111.0222 108.6061 109.2768 106.2112 112.1865 109.8648 111.3401 108.5596 108.6089 103.9066 109.312 110.5711 114.548 109.8826 108.5528 110.4133 112.7914 103.9695 109.064 110.0681 110.4478 110.5137 110.0322 105.5481 110.2124 111.3168 109.1136 119.0792 121.6212 119.2738 120.7053 119.6864 119.6052 120.1498 119.7698 119.9289 118.4178 118.7309 122.8197 118.2518 121.3925 120.3513 118.7428 121.0179 120.1707 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D93 D94 D95 D96 6 6 7 7 18 18 6 6 7 7 9 9 14 14 14 12 12 12 28 28 28 29 29 29 30 30 30 15 15 15 27 27 27 12 12 27 27 3 3 3 12 12 12 21 21 21 3 3 3 11 11 11 21 21 21 4 4 4 10 10 10 22 22 22 5 5 5 11 11 11 24 24 24 8 8 17 17 8 8 16 16 15 15 31 31 15 15 32 32 1 1 20 20 1 1 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 9 9 9 9 9 18 18 18 18 18 18 12 12 12 14 14 14 10 10 10 11 11 11 13 13 13 12 12 12 12 12 12 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 35 36 35 36 35 36 19 20 19 20 19 20 8 10 23 13 25 26 11 12 21 10 13 22 11 14 24 2 10 23 2 10 23 16 17 16 17 4 13 22 4 13 22 4 13 22 2 8 23 2 8 23 2 8 23 5 14 24 5 14 24 5 14 24 2 25 26 2 25 26 2 25 26 19 31 19 31 20 32 20 32 18 33 18 33 18 34 18 34 16 33 16 33 17 34 17 126.3476 4.7296 -5.8853 -127.5032 -119.8709 118.5112 20.6794 -157.3344 156.3425 -21.6713 -91.526 90.4602 179.6231 -57.6738 61.7738 60.1273 -61.8152 -179.4097 -55.7071 -176.1576 64.9241 167.9014 46.0417 -74.8736 -70.6596 51.6439 171.3147 -135.2216 105.5928 -16.897 29.1313 -90.0543 147.4559 158.7281 -23.132 -5.0225 173.1174 65.2075 -172.3947 -52.8853 -177.2077 -54.8099 64.6994 -57.0384 65.3594 -175.1313 173.8888 -70.0054 53.2023 53.9105 170.0164 -66.776 -65.8596 50.2462 173.4539 -61.207 174.3262 53.0097 179.9098 55.443 -65.8735 60.4298 -64.0371 174.6464 179.8604 -58.3032 62.9101 -57.0815 64.7549 -174.0318 64.0036 -174.16 -52.9467 -180.0083 -0.6553 1.8076 -178.8394 179.2238 -5.2511 -2.6398 172.8852 0.2918 -178.9472 -179.0617 1.6993 1.3508 178.3432 -174.1671 2.8253 -179.5799 -0.3327 -1.6525 177.5948 178.7521 1.7334 0.8308 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1924999999998 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-5.1981 -230.4091 -38.9957 -13.0295 -57.7278 -168.2805 10.3988 -59.1586 0.7536 11.5631 0.7339 -11852.2306 -608.4286 -866.4497 -1112.5463 -545.0583 -277.1663 -70.4980 -149.5683 -76.2845 -1857.7714 -2061.7640 -241.7228 -116.5137 -13.1226 -145.6699 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 0 288.1924999999998 AuxInfo=1/0/N:16,17,19,20,14,15,18,13,11,10,12,9,8,5,4,3,6,7,2,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,17.1,18.1/rA:36SOOOOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;s3;s4s10;s2s8s10;s5s11;s2s13;s8;s15;s15;s1;s16s18;s17s18;s10;s11;s12;s13;s14;s14;s8;s3;s4;s5;s16;s17;s19;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.059629 0.000000 7.207170 3.723624 0.000000 10.024235 4.216774 2.873156 0.000000 11.206966 3.796816 4.931084 2.953481 0.000000 1.631995 8.831175 8.183699 10.981934 12.197032 0.000000 1.631562 8.729259 7.228730 10.070232 11.502007 2.873728 0.000000 6.057106 2.308395 2.999197 4.911442 5.674453 6.729620 6.751131 0.000000 1.849548 8.450301 8.156179 10.837991 11.609019 2.778244 2.775123 6.772111 0.000000 7.872887 2.477655 1.461547 2.400510 3.838809 8.753047 8.146093 2.520488 8.669084 0.000000 9.138685 2.895251 2.461119 1.463991 2.473607 10.128050 9.324866 3.847234 9.784356 1.537107 0.000000 7.018812 1.486465 2.411309 3.794295 4.331610 7.893783 7.516876 1.444615 7.594651 1.550676 2.545074 0.000000 9.949254 2.476611 3.819495 2.490057 1.475958 10.857064 10.327920 4.244241 10.442835 2.537686 1.535883 2.964743 0.000000 9.233056 1.471558 4.215654 3.822846 2.513862 10.127187 9.777607 3.666403 9.518371 2.925918 2.506754 2.476658 1.542000 0.000000 4.660899 3.541501 3.500537 5.919503 6.859976 5.388342 5.394749 1.396542 5.437300 3.545878 4.897487 2.529064 5.482809 4.838652 0.000000 4.123657 4.497411 4.835254 7.218766 8.069252 4.475226 5.211420 2.435259 4.922697 4.830603 6.216872 3.778397 6.658715 5.899671 1.428587 0.000000 4.131313 4.305282 3.263556 5.955584 7.124165 5.214598 4.489648 2.465972 4.927998 3.794820 5.007953 3.028244 5.875617 5.352688 1.428073 2.464838 0.000000 1.861426 6.228064 5.559177 8.316144 9.433535 2.828045 2.831959 4.195774 2.935287 6.086873 7.384373 5.188721 8.138354 7.436752 2.799516 2.412476 2.419385 0.000000 2.816940 5.787329 5.730849 8.327097 9.288395 3.089677 4.084629 3.724472 3.718370 5.976306 7.354431 4.967460 7.911842 7.135686 2.462006 1.404246 2.844451 1.406524 0.000000 2.820440 5.633928 4.485943 7.260224 8.476139 4.086306 3.105820 3.741975 3.710693 5.174788 6.363232 4.419119 7.261792 6.684184 2.456506 2.833683 1.406291 1.405352 2.469010 0.000000 8.298044 2.768758 2.132811 2.600785 4.155667 9.003810 8.658841 2.720462 9.217691 1.110253 2.164338 2.184948 2.811104 3.350840 3.873726 4.964917 4.390775 6.493506 6.193996 5.746560 0.000000 8.960500 3.297416 2.647017 2.121979 2.717240 10.092128 9.040157 4.193957 9.475957 2.168838 1.117154 2.811388 2.168415 2.763139 5.034207 6.422190 4.880837 7.288396 7.436905 6.150431 3.081903 0.000000 6.679384 2.146453 2.582085 4.146420 4.547210 7.739908 7.065720 2.101350 7.090007 2.176695 2.829875 1.111861 3.391652 2.768940 2.659952 3.991849 2.694646 4.938437 4.973315 3.998600 3.092199 2.638219 0.000000 10.370411 2.772493 4.199673 2.703241 2.044592 11.145297 10.822266 4.430996 10.971058 2.833592 2.176546 3.388954 1.102756 2.186768 5.772433 6.829325 6.351431 8.525721 8.154118 7.757112 2.656542 3.087713 4.080539 0.000000 9.060056 2.129086 4.374853 4.175953 2.774037 10.090681 9.520995 4.029063 9.193395 3.340061 2.793950 2.758800 2.193001 1.115062 4.978846 6.107789 5.248324 7.344359 7.214831 6.494333 4.037190 2.582969 2.583814 3.108292 0.000000 9.954928 2.060400 5.259960 4.661017 2.819880 10.766193 10.614830 4.368029 10.149364 3.907496 3.477280 3.384162 2.196177 1.100664 5.565551 6.463843 6.228763 8.163018 7.731723 7.529804 4.143388 3.792648 3.737741 2.501776 1.805151 0.000000 6.588031 2.350143 3.744763 5.294292 5.868588 7.052925 7.433016 1.022029 7.304522 3.023468 4.288110 2.082263 4.409670 3.800750 2.085763 2.601380 3.373372 4.753815 3.999927 4.539231 2.881929 4.813297 2.936802 4.373464 4.375423 4.289345 0.000000 7.965287 4.452953 0.991830 2.458878 4.996943 8.926522 7.860482 3.905579 8.996239 2.001235 2.591214 3.279015 4.053343 4.759966 4.437779 5.726013 4.162381 6.387274 6.594070 5.296414 2.415408 2.846545 3.487888 4.348640 4.959400 5.787331 4.555209 0.000000 10.917870 4.718318 3.816323 0.992438 2.499846 11.908436 10.955133 5.731326 11.656179 3.261893 2.008328 4.521217 2.566548 4.031241 6.785514 8.089836 6.822580 9.207948 9.219669 8.130492 3.454837 2.471940 4.810908 2.789674 4.335426 4.741010 6.072276 3.399546 0.000000 11.088569 4.017320 5.084956 3.390634 0.993214 12.175243 11.328701 5.877107 11.370990 4.138930 2.743547 4.465977 2.032353 2.647196 6.943903 8.195869 7.062721 9.373073 9.337718 8.354736 4.675641 2.569494 4.436695 2.879353 2.485701 3.026953 6.194070 5.211506 2.955960 0.000000 4.983666 4.476500 5.377734 7.492385 8.169766 5.065515 6.185964 2.663819 5.710246 5.125963 6.495841 4.064460 6.733574 5.936337 2.189501 1.096270 3.458182 3.409627 2.166735 3.929946 5.068263 6.842687 4.493062 6.756948 6.298486 6.344966 2.388078 6.236822 8.332979 8.389809 0.000000 4.987770 4.163419 2.481549 5.148239 6.455399 6.175404 5.068559 2.715380 5.742288 3.220360 4.268122 2.756880 5.309055 4.976802 2.187223 3.453181 1.092970 3.411892 3.933908 2.169325 3.994042 4.018486 2.252380 5.882700 4.790826 5.959752 3.722692 3.342399 5.990707 6.345188 4.359839 0.000000 2.928519 6.622326 6.759315 9.316303 10.227719 2.625260 4.404456 4.616825 3.748166 6.952715 8.350542 5.926756 8.832225 8.009442 3.462244 2.184264 3.938350 2.175313 1.094497 3.452706 7.080356 8.479290 5.994397 9.009338 8.133195 8.520964 4.718607 7.603480 10.211004 10.306343 2.516174 5.026832 0.000000 2.931905 6.391594 4.824259 7.583990 8.906370 4.407158 2.641866 4.642836 3.743617 5.710485 6.770447 5.109942 7.792613 7.299905 3.456118 3.927338 2.182351 2.172509 3.451381 1.094712 6.379042 6.419150 4.540664 8.372273 6.994261 8.205322 5.511032 5.531808 8.427237 8.703999 5.023558 2.516158 4.341253 0.000000 2.372370 9.024244 8.490715 11.168198 11.980278 3.469364 2.662755 7.405859 1.034165 9.109004 10.147224 8.103066 10.881968 10.000468 6.077891 5.737528 5.362630 3.589282 4.578535 4.083757 9.736039 9.743089 7.494203 11.480103 9.586509 10.680589 8.027372 9.288379 11.965254 11.677059 6.597603 6.039028 4.708492 3.834775 0.000000 2.373687 9.068788 8.985534 11.660682 12.371311 2.667463 3.474788 7.381542 1.034161 9.428767 10.586251 8.301930 11.172546 10.191814 6.062809 5.340812 5.732183 3.579966 4.075317 4.564126 9.910500 10.331265 7.869914 11.650198 9.914416 10.755247 7.806292 9.839978 12.487576 12.162707 5.986049 6.618084 3.822796 4.702295 1.723467 0.000000 0.8952965 0.1020023 0.0980880 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= 227 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 9931 LenP2D= 31326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.26D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1385.49360690326 -1385.51309087964 -0.019483976377 -1385.98107021152 -0.467979331883 -1386.00486462641 -0.023794414885 -1386.10990792340 -0.105043296991 -1386.11588706034 -0.005979136939 -1386.11691962303 -0.001032562695 -1386.11714314032 -0.000223517286 -1386.11714869254 -0.000005552223 -1386.11724159357 -0.000092901034 -1386.11724051455 0.000001079026 -1386.11724216165 -0.000001647102 -1386.11724219152 -0.000000029871 -1386.11724220784 -0.000000016320 -1386.11724220842 -0.000000000576 -1386.11724220851 -0.000000000096 -1386.11724220849 0.000000000024 -1386.11724221 17 1.382558980188e+03 -6.762543665396e+03 2.242388950959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92996782e+00 -1.58860570e+00 -2.55569877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046044805 -0.093352907 -0.036306753 0.008517799 0.002441126 -0.014026313 0.015567135 0.004112597 0.023692084 -0.010774117 0.021383036 0.007905870 -0.033357887 -0.003614414 0.001843347 0.087818546 0.103800452 -0.118827918 0.015883481 0.024667224 0.178220889 0.014723821 -0.012787730 0.013524771 0.016102801 -0.043977700 -0.007736268 -0.003157690 -0.012484542 0.000231119 0.003060822 0.004372977 -0.016158458 0.001266275 0.015615261 -0.015233410 0.010293205 0.000033472 -0.003599631 -0.006806665 0.001017383 -0.015388772 -0.018924662 0.007533333 -0.009637019 -0.000574186 -0.000280796 0.004165364 -0.004949041 -0.001868966 0.003263370 -0.059912341 0.001555188 -0.013158431 0.012510765 0.002773386 -0.012295869 0.007579970 -0.005716418 0.013059117 -0.003475722 -0.009717069 -0.005297472 0.005347507 -0.006744457 -0.006228581 0.000741966 0.008577953 -0.000489070 0.010263502 -0.004737498 0.005793697 -0.003021134 -0.004740141 0.006682115 -0.005599960 -0.001504904 0.007215203 -0.000986652 -0.001848507 0.003236897 -0.000718787 0.001979293 0.003244725 -0.004570504 -0.001099646 0.001129530 0.002245822 -0.006707302 0.005510761 -0.002367181 0.001197660 -0.005239101 -0.000382840 0.001396621 -0.000036400 0.000361524 -0.000185106 0.001634096 0.000752334 0.000881265 -0.001008443 -0.006624115 0.000785792 0.012443964 -0.000788988 0.007244083 -0.012129010 0.178220889 0.028951088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1386.20128867224 -1386.20141501691 -0.000126344671 -1386.20139498583 0.000020031081 -1386.20141727240 -0.000022286569 -1386.20144432682 -0.000027054424 -1386.20144032988 0.000003996948 -1386.20144496259 -0.000004632711 -1386.20144485445 0.000000108140 -1386.20144502037 -0.000000165925 -1386.20144502707 -0.000000006699 -1386.20144502749 -0.000000000415 -1386.20144502772 -0.000000000229 -1386.20144502771 0.000000000008 -1386.20144503 13 1.380709695806e+03 -6.674996476405e+03 2.199923054409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 S 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.942444 -0.252709 -0.459024 -0.460430 -0.431612 -0.550368 -0.549393 -0.420346 -0.717556 -0.054867 -0.131425 -0.094590 -0.160018 -0.347848 0.493454 -0.418693 -0.355677 -0.078251 -0.204413 -0.232963 0.228886 0.201336 0.233815 0.270291 0.178966 0.252974 0.313557 0.374228 0.365526 0.336107 0.232390 0.280954 0.279169 0.276583 0.329979 0.329528 0.00000 -2.95017926e+00 -1.73608473e+00 -4.90608907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4986 -4.4127 -1.2470 8.7895 -140.5079 -123.5929 -123.8692 -11.2703 -12.1474 -8.3844 -11.1846 5.7305 5.4541 -11.2703 -12.1474 -8.3844 -204.3327 -32.9286 -20.2942 -69.3434 -174.5820 -0.7172 -66.4024 -1.6376 9.1181 0.3819 -12349.1258 -634.5719 -968.6419 -1059.8081 -456.5389 -194.1083 -69.9118 -185.1164 -88.5759 -1925.7956 -2142.5682 -251.5239 -133.0737 -10.3402 -112.7323 0 -1386.201445 5.764E-9 1.079E-4 -8.3154561,4.2604517,4.0550044,-8.3791619,-9.0312626,-6.2335859 C01 [X(C11H16N2O6S1)] -2.9501793 -1.7360847 -0.4906089 @ 0.000178409 0.000633598 0.000215592 -0.000002016 -0.000026143 0.000024040 0.000141404 -0.000037484 0.000180346 -0.000117864 0.000077409 0.000014011 -0.000014369 -0.000050704 -0.000001977 -0.000108868 -0.000107580 0.000157788 -0.000002048 -0.000028530 -0.000223330 0.000000066 0.000018377 0.000061147 -0.000087173 -0.000544996 -0.000139885 -0.000126614 -0.000024768 -0.000239969 0.000201938 -0.000081078 0.000033118 0.000059486 0.000042440 -0.000009203 -0.000025256 0.000107152 0.000006471 0.000018431 -0.000036024 -0.000020151 -0.000024365 -0.000010387 0.000023447 -0.000043131 0.000014011 -0.000016000 -0.000053189 0.000019354 -0.000042685 -0.000246881 -0.000009388 -0.000082280 0.000093767 -0.000016391 0.000026324 0.000086319 -0.000033863 0.000037586 -0.000035371 -0.000016238 0.000041428 -0.000041832 0.000039841 -0.000051523 -0.000002689 -0.000000192 -0.000032989 -0.000007372 -0.000022095 0.000009668 -0.000015333 0.000000584 0.000016716 -0.000008277 0.000010177 -0.000002818 -0.000008399 -0.000009472 -0.000002895 -0.000003926 0.000007318 -0.000049391 0.000036254 -0.000005319 0.000025231 0.000003771 0.000007565 -0.000024338 0.000001951 0.000007410 0.000010647 0.000029042 0.000002045 0.000013319 -0.000009842 -0.000000456 0.000000021 -0.000012187 0.000000100 -0.000002668 0.000077775 0.000036016 0.000054053 0.000068388 0.000037711 -0.000008853 288.1924999999998 AuxInfo=1/0/N:16,17,19,20,14,15,18,13,11,10,12,9,8,5,4,3,6,7,2,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,17.1,18.1/rA:36SOOOOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;s3;s4s10;s2s8s10;s5s11;s2s13;s8;s15;s15;s1;s16s18;s17s18;s10;s11;s12;s13;s14;s14;s8;s3;s4;s5;s16;s17;s19;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000292594 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H16N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1924999999998 0 1 AuxInfo=1/0/N:16,17,19,20,14,15,18,13,11,10,12,9,8,5,4,3,6,7,2,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,17.1,18.1/rA:36SOOOOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;s3;s4s10;s2s8s10;s5s11;s2s13;s8;s15;s15;s1;s16s18;s17s18;s10;s11;s12;s13;s14;s14;s8;s3;s4;s5;s16;s17;s19;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22041.inp" -scrdir="/scratch/" chk=000292594-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 000292594 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000667 0.000133 0.123586 0.028864 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.853635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.1622171667 240 556 240 80 80 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 36 36 36 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 0 288.1924999999998 AuxInfo=1/0/N:16,17,19,20,14,15,18,13,11,10,12,9,8,5,4,3,6,7,2,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,17.1,18.1/rA:36SOOOOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;s3;s4s10;s2s8s10;s5s11;s2s13;s8;s15;s15;s1;s16s18;s17s18;s10;s11;s12;s13;s14;s14;s8;s3;s4;s5;s16;s17;s19;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.059629 0.000000 7.207170 3.723625 0.000000 10.024236 4.216774 2.873156 0.000000 11.206967 3.796817 4.931084 2.953482 0.000000 1.631995 8.831175 8.183699 10.981934 12.197033 0.000000 1.631562 8.729259 7.228729 10.070231 11.502007 2.873729 0.000000 6.057106 2.308395 2.999196 4.911442 5.674453 6.729620 6.751130 0.000000 1.849549 8.450301 8.156179 10.837991 11.609019 2.778244 2.775123 6.772111 0.000000 7.872887 2.477656 1.461547 2.400509 3.838810 8.753048 8.146093 2.520488 8.669084 0.000000 9.138686 2.895251 2.461120 1.463991 2.473607 10.128050 9.324866 3.847234 9.784356 1.537107 0.000000 7.018812 1.486465 2.411309 3.794295 4.331610 7.893783 7.516876 1.444615 7.594651 1.550677 2.545074 0.000000 9.949255 2.476612 3.819495 2.490057 1.475959 10.857065 10.327920 4.244241 10.442835 2.537686 1.535883 2.964743 0.000000 9.233056 1.471557 4.215653 3.822846 2.513862 10.127187 9.777606 3.666404 9.518371 2.925918 2.506753 2.476658 1.542000 0.000000 4.660899 3.541501 3.500537 5.919504 6.859976 5.388342 5.394748 1.396542 5.437299 3.545878 4.897487 2.529065 5.482809 4.838652 0.000000 4.123657 4.497410 4.835254 7.218765 8.069252 4.475227 5.211420 2.435259 4.922697 4.830603 6.216872 3.778397 6.658715 5.899670 1.428587 0.000000 4.131314 4.305282 3.263556 5.955584 7.124165 5.214598 4.489648 2.465971 4.927998 3.794820 5.007954 3.028244 5.875617 5.352688 1.428073 2.464838 0.000000 1.861426 6.228064 5.559177 8.316144 9.433534 2.828046 2.831959 4.195774 2.935288 6.086873 7.384373 5.188721 8.138354 7.436752 2.799515 2.412475 2.419385 0.000000 2.816940 5.787329 5.730848 8.327097 9.288395 3.089677 4.084629 3.724472 3.718370 5.976306 7.354431 4.967460 7.911842 7.135685 2.462005 1.404246 2.844451 1.406524 0.000000 2.820440 5.633928 4.485943 7.260224 8.476139 4.086307 3.105819 3.741975 3.710693 5.174789 6.363232 4.419119 7.261791 6.684184 2.456506 2.833684 1.406291 1.405352 2.469011 0.000000 8.298044 2.768759 2.132811 2.600784 4.155666 9.003811 8.658841 2.720461 9.217691 1.110252 2.164338 2.184948 2.811103 3.350839 3.873726 4.964917 4.390775 6.493506 6.193996 5.746560 0.000000 8.960500 3.297417 2.647018 2.121979 2.717240 10.092129 9.040158 4.193958 9.475957 2.168839 1.117154 2.811388 2.168416 2.763139 5.034208 6.422190 4.880837 7.288397 7.436906 6.150432 3.081903 0.000000 6.679385 2.146453 2.582085 4.146420 4.547210 7.739909 7.065721 2.101351 7.090007 2.176695 2.829875 1.111861 3.391652 2.768939 2.659953 3.991849 2.694646 4.938438 4.973315 3.998600 3.092199 2.638219 0.000000 10.370412 2.772494 4.199674 2.703241 2.044592 11.145297 10.822266 4.430996 10.971059 2.833593 2.176546 3.388954 1.102756 2.186768 5.772434 6.829325 6.351432 8.525721 8.154118 7.757112 2.656542 3.087713 4.080539 0.000000 9.060057 2.129086 4.374853 4.175953 2.774037 10.090682 9.520994 4.029064 9.193395 3.340062 2.793950 2.758800 2.193002 1.115063 4.978847 6.107789 5.248324 7.344359 7.214831 6.494333 4.037190 2.582969 2.583814 3.108293 0.000000 9.954929 2.060401 5.259960 4.661018 2.819880 10.766194 10.614831 4.368029 10.149365 3.907496 3.477280 3.384162 2.196177 1.100665 5.565552 6.463843 6.228763 8.163018 7.731724 7.529805 4.143388 3.792648 3.737741 2.501776 1.805152 0.000000 6.588031 2.350143 3.744763 5.294293 5.868588 7.052925 7.433016 1.022030 7.304522 3.023468 4.288110 2.082264 4.409671 3.800750 2.085764 2.601379 3.373372 4.753814 3.999927 4.539232 2.881929 4.813298 2.936803 4.373465 4.375423 4.289346 0.000000 7.965287 4.452953 0.991830 2.458877 4.996942 8.926523 7.860482 3.905579 8.996239 2.001235 2.591214 3.279014 4.053342 4.759965 4.437779 5.726013 4.162382 6.387274 6.594071 5.296414 2.415408 2.846544 3.487888 4.348640 4.959400 5.787331 4.555210 0.000000 10.917870 4.718318 3.816323 0.992438 2.499846 11.908436 10.955132 5.731326 11.656178 3.261892 2.008327 4.521217 2.566547 4.031240 6.785514 8.089835 6.822580 9.207947 9.219669 8.130491 3.454837 2.471940 4.810907 2.789673 4.335426 4.741010 6.072276 3.399545 0.000000 11.088570 4.017320 5.084956 3.390634 0.993214 12.175244 11.328701 5.877108 11.370990 4.138931 2.743547 4.465978 2.032354 2.647197 6.943904 8.195869 7.062721 9.373073 9.337719 8.354737 4.675641 2.569493 4.436695 2.879353 2.485702 3.026952 6.194071 5.211505 2.955959 0.000000 4.983667 4.476500 5.377734 7.492385 8.169767 5.065515 6.185964 2.663820 5.710247 5.125963 6.495842 4.064460 6.733574 5.936337 2.189502 1.096271 3.458182 3.409627 2.166735 3.929947 5.068264 6.842689 4.493063 6.756949 6.298487 6.344967 2.388078 6.236823 8.332980 8.389810 0.000000 4.987770 4.163419 2.481548 5.148239 6.455399 6.175405 5.068559 2.715380 5.742288 3.220360 4.268122 2.756880 5.309055 4.976802 2.187223 3.453181 1.092970 3.411892 3.933908 2.169325 3.994042 4.018486 2.252381 5.882700 4.790826 5.959752 3.722692 3.342399 5.990706 6.345188 4.359839 0.000000 2.928519 6.622325 6.759314 9.316302 10.227719 2.625261 4.404457 4.616824 3.748167 6.952715 8.350542 5.926756 8.832224 8.009441 3.462243 2.184264 3.938351 2.175313 1.094497 3.452706 7.080356 8.479291 5.994397 9.009338 8.133195 8.520964 4.718606 7.603480 10.211003 10.306343 2.516174 5.026832 0.000000 2.931905 6.391594 4.824259 7.583990 8.906370 4.407159 2.641866 4.642836 3.743617 5.710486 6.770447 5.109942 7.792613 7.299906 3.456118 3.927338 2.182352 2.172509 3.451381 1.094712 6.379042 6.419151 4.540665 8.372274 6.994261 8.205322 5.511032 5.531808 8.427236 8.704000 5.023559 2.516159 4.341253 0.000000 2.372370 9.024244 8.490715 11.168198 11.980278 3.469364 2.662755 7.405859 1.034165 9.109004 10.147224 8.103066 10.881968 10.000468 6.077891 5.737528 5.362630 3.589282 4.578535 4.083757 9.736039 9.743090 7.494204 11.480104 9.586510 10.680590 8.027372 9.288379 11.965254 11.677059 6.597604 6.039029 4.708492 3.834775 0.000000 2.373687 9.068788 8.985534 11.660682 12.371311 2.667463 3.474788 7.381542 1.034161 9.428767 10.586251 8.301930 11.172546 10.191814 6.062809 5.340812 5.732182 3.579966 4.075318 4.564126 9.910500 10.331266 7.869914 11.650198 9.914416 10.755247 7.806291 9.839978 12.487576 12.162707 5.986049 6.618084 3.822797 4.702295 1.723467 0.000000 C11H16N2O6S 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 0 288.1924999999998 AuxInfo=1/0/N:16,17,19,20,14,15,18,13,11,10,12,9,8,5,4,3,6,7,2,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,17.1,18.1/rA:36SOOOOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;s3;s4s10;s2s8s10;s5s11;s2s13;s8;s15;s15;s1;s16s18;s17s18;s10;s11;s12;s13;s14;s14;s8;s3;s4;s5;s16;s17;s19;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8952964 0.1020023 0.0980880 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= 12246 NPrTT= 61892 LenC2= 9931 LenP2D= 31326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.26D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1385.53990826734 -1385.21385326424 0.326055003105 -1385.64131945908 -0.427466194838 -1384.97900672029 0.662312738783 -1386.18426983039 -1.205263110093 -1386.17582626575 0.008443564632 -1386.16841875996 0.007407505794 -1386.20093993687 -0.032521176909 -1386.20142481934 -0.000484882468 -1386.20145478935 -0.000029970012 -1386.20146456750 -0.000009778150 -1386.20143738310 0.000027184404 -1386.20143456036 0.000002822732 -1386.20143808618 -0.000003525815 -1386.20143802711 0.000000059068 -1386.20143810418 -0.000000077074 -1386.20143813047 -0.000000026284 -1386.20143813174 -0.000000001267 -1386.20143813185 -0.000000000111 -1386.20143813186 -0.000000000016 -1386.20143813 20 1.380709757536e+03 -6.674996156934e+03 2.199922744100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207076. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.90D+02 1.46D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.87D+02 2.77D+00. 108 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 6.41D-01 1.55D-01. 108 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 4.42D-04 2.29D-03. 85 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.22D-07 3.19D-05. 8 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 7.86D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.26D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 528 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.163 3.532 153.975 3.485 15.075 134.101 433.559 5.627 334.448 -3.432 66.467 270.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2640S Mon Apr 9 22:57:42 2018 -88.29868 -18.80263 -18.80152 -18.78793 -18.78035 -18.75640 -18.75638 -14.03440 -14.02101 -10.01496 -9.98547 -9.98154 -9.97984 -9.97754 -9.97011 -9.94533 -9.92848 -9.92699 -9.92090 -9.91469 -7.88940 -5.90905 -5.90795 -5.90647 -0.98478 -0.97004 -0.96941 -0.95916 -0.94189 -0.87561 -0.87330 -0.80800 -0.79261 -0.74194 -0.72624 -0.69613 -0.68922 -0.63270 -0.61783 -0.60396 -0.57675 -0.55847 -0.54902 -0.51182 -0.50908 -0.49307 -0.48005 -0.47129 -0.46718 -0.45635 -0.44704 -0.43993 -0.43698 -0.42129 -0.41906 -0.40775 -0.40239 -0.39325 -0.38318 -0.37736 -0.37030 -0.36308 -0.35365 -0.33405 -0.32604 -0.31579 -0.31265 -0.30146 -0.29047 -0.27368 -0.26402 -0.25473 -0.24412 -0.24311 -0.24078 -0.23699 -0.23321 -0.23167 -0.22463 -0.19376 -0.07415 -0.06178 -0.05233 -0.02285 -0.00525 0.00985 0.01574 0.01820 0.04201 0.05643 0.05681 0.06461 0.07242 0.08296 0.09239 0.09702 0.10074 0.10433 0.11052 0.11969 0.12360 0.13153 0.14136 0.14474 0.14990 0.15380 0.15792 0.16957 0.17509 0.18646 0.19317 0.21045 0.21470 0.23225 0.23293 0.24413 0.25636 0.26657 0.28659 0.29330 0.30107 0.30925 0.31337 0.32076 0.32102 0.32747 0.34085 0.35222 0.35426 0.35688 0.36130 0.37400 0.38221 0.38505 0.38722 0.39924 0.40170 0.41048 0.41902 0.42122 0.43296 0.43567 0.44215 0.45162 0.45393 0.47102 0.49377 0.51002 0.52123 0.52867 0.54262 0.54773 0.56426 0.58078 0.58713 0.60788 0.61231 0.61639 0.63079 0.64005 0.64353 0.66473 0.69045 0.69923 0.71086 0.71920 0.73363 0.77015 0.78575 0.78640 0.79434 0.80054 0.81017 0.81539 0.82218 0.82712 0.84534 0.85657 0.88055 0.89372 0.89505 0.90096 0.92266 0.92841 0.94034 0.95447 0.95787 0.96841 0.97679 0.98419 0.99645 1.02762 1.03303 1.05052 1.05934 1.08222 1.10208 1.11993 1.12819 1.13377 1.15911 1.20293 1.20894 1.21952 1.29869 1.32807 1.36371 1.41199 1.42654 1.45654 1.52683 1.55248 1.61841 1.70198 1.72963 1.79971 5.04887 5.06531 5.10805 7.36567 22.27233 22.38922 22.50956 22.52751 22.53608 22.56119 22.60763 22.61606 22.62092 22.70381 22.76672 31.39092 31.52934 41.43871 41.44063 41.45025 41.50421 41.51212 41.54757 191.60654 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 S O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.942420 -0.252666 -0.459050 -0.460460 -0.431594 -0.550378 -0.549361 -0.420295 -0.717481 -0.054906 -0.130965 -0.094571 -0.160282 -0.347776 0.493300 -0.418663 -0.355675 -0.078369 -0.204496 -0.232753 0.228860 0.201193 0.233816 0.270317 0.178949 0.253001 0.313557 0.374212 0.365531 0.336106 0.232360 0.280933 0.279164 0.276551 0.329961 0.329509 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 O O O N N C C C C C C C C C C C 0.942420 -0.252666 -0.084838 -0.094929 -0.095488 -0.550378 -0.549361 -0.106738 -0.058012 0.173954 0.070228 0.139245 0.110035 0.084174 0.493300 -0.186303 -0.074741 -0.078369 0.074668 0.043797 0.00000 -3.02848704e+00 -9.37131864e-01 1.38177836e+00 2.81162912e+02 3.53240617e+00 1.53974749e+02 3.48471258e+00 1.50751394e+01 1.34101415e+02 -29.5785 -13.3066 -4.9176 -0.0006 0.0005 0.0014 6.0433 24.9184 35.3486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.5679 24.0177 35.3329 40.6070 72.3217 89.3058 94.5723 108.8186 142.4723 166.2976 187.5681 213.5197 228.0215 250.2168 253.3294 264.3687 275.5993 291.4597 300.2498 336.0700 356.2142 365.9497 384.3777 409.9733 415.7047 418.0008 430.6369 443.2960 445.9890 473.2120 486.2307 507.8511 514.7621 532.3735 560.9209 603.6740 627.7126 649.4069 722.1716 790.9697 806.6204 820.2296 824.6459 837.6262 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