Gaussian 09 GINC-KIMIK2030 CBGUSER 000100210 EM64L-G09RevD.01 26-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 226.14299999999992 0 1 AuxInfo=1/0/N:12,13,14,15,9,11,10,8,4,5,2,3,6,7,1/E:(1,2)(3,4)(9,10)(13,14)/CRV:13.1,14.1/rA:32SOOOOO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s8;s2s9;s1s10;s8;s8;s4s12;s5s13;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16256.inp" -scrdir="/scratch/" chk=000100210.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 000100210 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 4 4 5 5 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 3 6 7 11 10 29 30 14 31 15 32 9 12 13 10 16 17 11 18 19 20 14 21 22 15 23 24 25 26 27 28 1.6307 1.4505 1.4506 1.7687 1.4292 0.9726 0.9861 1.4216 0.9724 1.4216 0.9725 1.4567 1.4646 1.4644 1.5321 1.0987 1.0946 1.5259 1.0936 1.0938 1.0959 1.5204 1.0945 1.0984 1.5204 1.0945 1.0982 1.0916 1.0952 1.0914 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 10 1 14 15 9 9 12 8 8 8 10 10 16 2 2 2 9 9 11 1 1 1 10 10 19 8 8 8 14 14 21 8 8 8 15 15 23 4 4 4 12 12 25 5 5 5 13 13 27 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 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 15 15 15 6 7 11 7 11 11 29 30 31 32 12 13 13 10 16 17 16 17 17 9 11 18 11 18 18 10 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 108.839 108.8022 97.3491 121.6816 108.7836 108.6477 107.6061 115.5052 107.1491 107.1571 110.6646 110.6799 110.2294 112.1381 111.5441 112.278 109.5405 104.6954 106.2667 108.0124 107.9734 104.8364 112.648 112.4714 110.4667 111.5608 107.2662 106.2179 112.1137 110.133 109.3321 110.6705 112.194 111.8659 105.4755 109.8987 106.4649 110.6691 112.0857 111.9761 105.2643 109.7422 106.8209 108.7407 105.1712 108.6089 113.4079 111.3489 109.2854 108.7385 104.7143 108.6684 113.4961 111.4887 109.421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 11 3 3 3 6 6 6 7 7 7 29 29 29 31 31 31 32 32 32 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 8 8 8 16 16 16 17 17 17 2 2 2 9 9 9 18 18 18 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 11 11 11 11 11 11 11 11 11 10 10 10 14 14 14 15 15 15 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 30 30 30 10 19 20 10 19 20 10 19 20 9 11 18 12 25 26 13 27 28 10 16 17 10 16 17 14 21 22 14 21 22 15 23 24 15 23 24 2 11 18 2 11 18 2 11 18 1 19 20 1 19 20 1 19 20 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 40.7859 175.4037 -71.9847 172.8136 -64.0466 52.7894 59.998 -176.8622 -60.0262 -74.4494 48.6904 165.5264 -60.2578 177.6576 59.8689 178.7479 -59.472 57.4243 178.7009 -59.6736 57.1728 -58.2344 65.0526 -175.7917 179.2605 -57.4525 61.7031 179.0115 61.5002 -58.0745 -58.221 -175.7323 64.693 -55.474 -172.6511 67.3152 -178.2326 64.5904 -55.4433 179.2877 -61.5516 64.0816 54.881 174.0417 -60.3251 -58.7197 60.4411 -173.9258 -59.2588 -179.5928 58.4324 -178.4422 61.2238 -60.751 54.8463 -65.4878 172.5374 179.2576 62.6414 -61.1117 -59.1834 -175.7996 60.4473 55.2087 -61.4075 174.8394 179.2609 63.1609 -60.9502 -59.44 -175.54 60.3489 55.1823 -60.9177 174.9712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7380 LenP2D= 23693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.05D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00132 0.00193 0.00324 0.00390 0.00451 0.00514 0.00735 0.00998 0.01212 0.01303 0.01406 0.01643 0.04157 0.04364 0.04559 0.04749 0.04778 0.04946 0.05503 0.05584 0.05677 0.05707 0.05758 0.05802 0.06044 0.06108 0.07134 0.07603 0.08343 0.09089 0.09247 0.09284 0.09557 0.10908 0.11407 0.11626 0.12219 0.12852 0.13292 0.13461 0.13598 0.14242 0.15359 0.16008 0.16086 0.16365 0.16608 0.18069 0.19982 0.20789 0.21553 0.21837 0.22073 0.22498 0.22729 0.24259 0.24777 0.26474 0.27961 0.29344 0.30558 0.31383 0.31724 0.33648 0.33737 0.33920 0.34082 0.34176 0.34212 0.34294 0.34339 0.34399 0.34500 0.34567 0.34616 0.34652 0.35096 0.36975 0.39128 0.39842 0.41292 0.42172 0.43300 0.50250 0.52770 0.52888 0.52931 0.65334 0.93413 RFO step: Lambda=-1.00968583D-07. 1 2 3 0.00196170 0.00000212 0.00000000 0.00000170 0.00000029 0.00000029 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 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 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 3.54218 3.05095 3.06525 3.66189 2.77434 1.86998 1.88951 2.78249 1.86899 2.77657 1.86962 2.77082 2.79805 2.79452 2.94801 2.11209 2.08956 2.86192 2.09827 2.07856 2.07956 2.90744 2.09343 2.09529 2.90621 2.08646 2.10264 2.09937 2.09730 2.10270 2.09882 1.89377 1.89494 1.61186 2.08470 1.99872 1.91788 1.91700 1.87975 1.91266 1.91704 2.02520 2.03141 2.04288 1.95165 1.96690 1.91524 1.86638 1.89720 1.86294 1.94533 1.85480 1.93407 1.91725 1.89443 1.91790 1.92290 1.78917 1.80684 1.95627 1.97721 1.99433 1.95722 1.92342 1.94039 1.89179 1.89063 1.85691 1.95190 1.90152 1.96186 1.88544 1.89344 1.86627 1.84567 1.93689 1.94407 1.91504 1.92488 1.89707 1.85088 1.93419 1.95137 1.92345 1.90984 1.89400 -0.92446 1.36625 -2.96396 -2.45151 -0.36649 1.71223 1.88416 -2.31401 -0.23529 -0.51904 1.56598 -2.63849 -1.31550 2.87926 0.79629 2.95126 -1.25631 0.85992 3.09486 -1.10097 1.01447 -1.29437 0.80879 2.88216 2.47833 -1.70170 0.37167 2.04581 -0.06330 -2.11781 -1.73113 2.44295 0.38844 -1.45165 2.74856 0.68328 2.32754 0.24457 -1.82071 3.09544 -1.13670 0.96066 0.93463 2.98568 -1.20015 -1.07062 0.98043 3.07778 -1.50136 2.80151 0.51322 2.67520 0.69488 -1.59341 0.59215 -1.38817 2.60673 3.07977 0.98973 -1.09952 -1.07613 3.11701 1.02776 0.93189 -1.15816 3.03578 3.10574 1.01137 -1.06997 -1.08501 3.10381 1.02246 0.93216 -1.16221 3.03963 0.00006 0.00003 0.00000 -0.00005 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00007 -0.00004 -0.00002 -0.00006 0.00000 0.00003 0.00001 0.00010 0.00000 0.00005 0.00000 -0.00004 0.00007 0.00006 0.00009 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00014 0.00003 -0.00002 0.00012 -0.00021 -0.00004 -0.00008 -0.00008 -0.00004 0.00001 0.00004 0.00005 -0.00011 -0.00003 0.00009 0.00004 -0.00002 0.00004 0.00005 0.00010 -0.00006 -0.00005 -0.00013 0.00009 0.00017 -0.00024 0.00001 -0.00007 0.00010 0.00001 0.00001 0.00004 -0.00004 0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00001 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0.00237 0.00229 0.00225 -0.00069 -0.00074 -0.00071 -0.00085 -0.00098 -0.00101 0.00016 0.00009 0.00022 -0.00081 -0.00088 -0.00075 -0.00295 -0.00327 -0.00318 -0.00199 -0.00231 -0.00222 0.00116 0.00094 0.00092 0.00025 0.00003 0.00002 -0.00081 -0.00077 -0.00078 -0.00083 -0.00079 -0.00080 -0.00078 -0.00074 -0.00075 0.00007 0.00020 0.00038 0.00005 0.00018 0.00036 0.00013 0.00026 0.00045 -0.00070 -0.00062 -0.00100 -0.00033 -0.00025 -0.00063 -0.00044 -0.00036 -0.00074 -0.00130 -0.00120 -0.00130 -0.00123 -0.00112 -0.00123 -0.00122 -0.00111 -0.00122 3.54230 3.05099 3.06533 3.66170 2.77424 1.87000 1.88953 2.78261 1.86899 2.77670 1.86961 2.77066 2.79799 2.79450 2.94812 2.11217 2.08951 2.86181 2.09824 2.07858 2.07954 2.90748 2.09348 2.09521 2.90616 2.08644 2.10263 2.09936 2.09731 2.10267 2.09880 1.89366 1.89493 1.61187 2.08484 1.99883 1.91770 1.91672 1.87982 1.91249 1.91693 2.02527 2.03163 2.04315 1.95179 1.96693 1.91527 1.86623 1.89707 1.86301 1.94531 1.85480 1.93412 1.91734 1.89431 1.91791 1.92291 1.78913 1.80699 1.95612 1.97741 1.99417 1.95752 1.92355 1.94014 1.89181 1.89042 1.85689 1.95206 1.90142 1.96186 1.88559 1.89317 1.86634 1.84559 1.93686 1.94378 1.91506 1.92507 1.89727 1.85085 1.93414 1.95130 1.92338 1.91002 1.89403 -0.92414 1.36665 -2.96374 -2.45226 -0.36744 1.71114 1.88350 -2.31486 -0.23628 -0.51983 1.56500 -2.63961 -1.31313 2.88154 0.79853 2.95056 -1.25705 0.85922 3.09401 -1.10195 1.01346 -1.29421 0.80888 2.88238 2.47752 -1.70258 0.37093 2.04286 -0.06657 -2.12099 -1.73312 2.44064 0.38622 -1.45050 2.74950 0.68420 2.32779 0.24460 -1.82069 3.09463 -1.13746 0.95988 0.93380 2.98489 -1.20095 -1.07140 0.97969 3.07703 -1.50129 2.80171 0.51360 2.67524 0.69506 -1.59305 0.59228 -1.38790 2.60718 3.07907 0.98911 -1.10053 -1.07646 3.11676 1.02713 0.93144 -1.15852 3.03503 3.10444 1.01018 -1.07127 -1.08624 3.10268 1.02123 0.93094 -1.16332 3.03841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.009256 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.003163e-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 1 1 1 1 2 2 3 4 4 5 5 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 3 6 7 11 10 29 30 14 31 15 32 9 12 13 10 16 17 11 18 19 20 14 21 22 15 23 24 25 26 27 28 1.8744 1.6145 1.6221 1.9378 1.4681 0.9896 0.9999 1.4724 0.989 1.4693 0.9894 1.4663 1.4807 1.4788 1.56 1.1177 1.1057 1.5145 1.1104 1.0999 1.1005 1.5386 1.1078 1.1088 1.5379 1.1041 1.1127 1.1109 1.1098 1.1127 1.1106 -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 = 0.0|-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 3 3 3 6 6 7 10 1 14 15 9 9 12 8 8 8 10 10 16 2 2 2 9 9 11 1 1 1 10 10 19 8 8 8 14 14 21 8 8 8 15 15 23 4 4 4 12 12 25 5 5 5 13 13 27 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 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 15 15 15 6 7 11 7 11 11 29 30 31 32 12 13 13 10 16 17 16 17 17 9 11 18 11 18 18 10 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 108.505 108.572 92.3526 119.4445 114.5184 109.8862 109.8357 107.7015 109.5872 109.8386 116.0352 116.3913 117.0482 111.8213 112.6951 109.7351 106.9357 108.7015 106.7384 111.4591 106.2722 110.8139 109.8505 108.5428 109.8874 110.1739 102.5118 103.5244 112.0863 113.2858 114.2665 112.1405 110.204 111.176 108.3913 108.3251 106.3929 111.8359 108.9492 112.4062 108.0278 108.4862 106.9295 105.7492 110.9759 111.3871 109.7236 110.2875 108.694 106.0476 110.8207 111.805 110.2057 109.426 108.5181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 11 3 3 3 6 6 6 7 7 7 29 29 29 31 31 31 32 32 32 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 8 8 8 16 16 16 17 17 17 2 2 2 9 9 9 18 18 18 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 11 11 11 11 11 11 11 11 11 10 10 10 14 14 14 15 15 15 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 30 30 30 10 19 20 10 19 20 10 19 20 9 11 18 12 25 26 13 27 28 10 16 17 10 16 17 14 21 22 14 21 22 15 23 24 15 23 24 2 11 18 2 11 18 2 11 18 1 19 20 1 19 20 1 19 20 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 -52.9676 78.2801 -169.8224 -140.4611 -20.9984 98.1033 107.9542 -132.5832 -13.4814 -29.7387 89.7239 -151.1744 -75.3726 164.9692 45.6239 169.0945 -71.9814 49.2699 177.3224 -63.0811 58.1249 -74.1618 46.3403 165.1357 141.9979 -97.5 21.2954 117.2162 -3.627 -121.3415 -99.1862 139.9706 22.2561 -83.1736 157.4808 39.1489 133.3584 14.0129 -104.3191 177.3557 -65.1279 55.0417 53.5505 171.0668 -68.7636 -61.3421 56.1742 176.3438 -86.0216 160.5148 29.4055 153.2774 39.8138 -91.2955 33.9275 -79.5361 149.3546 176.4578 56.7072 -62.9981 -61.6577 178.5917 58.8864 53.3931 -66.3575 173.9373 177.9458 57.9475 -61.3048 -62.1666 177.835 58.5828 53.4088 -66.5895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.14299999999992 AuxInfo=1/0/N:12,13,14,15,9,11,10,8,4,5,2,3,6,7,1/E:(1,2)(3,4)(9,10)(13,14)/CRV:13.1,14.1/rA:32SOOOOO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s8;s2s9;s1s10;s8;s8;s4s12;s5s13;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019221 0.000000 1.630674 4.331469 0.000000 6.460037 6.379527 7.254683 0.000000 7.824743 6.300042 8.240354 6.341325 0.000000 1.450462 2.702104 2.508078 7.551912 8.340741 0.000000 1.450641 3.806562 2.507645 5.835165 8.434770 2.533445 0.000000 4.661932 3.701464 5.411763 3.687790 3.687620 5.437958 4.938640 0.000000 4.123711 2.396695 5.089907 4.794521 4.132589 4.542541 4.661045 1.456688 0.000000 2.727659 1.429180 3.952858 5.081561 5.611209 3.125862 3.264908 2.480205 1.532121 0.000000 1.768705 2.390952 2.554461 5.496724 6.058986 2.623789 2.621730 3.019089 2.544814 1.525862 0.000000 4.862674 4.181301 5.794822 2.391899 4.794222 5.753729 4.705076 1.464618 2.402676 2.889894 3.554814 0.000000 6.063716 4.799057 6.708107 4.144827 2.391905 6.763504 6.400402 1.464432 2.402745 3.779981 4.356385 2.402697 0.000000 5.872488 5.641798 6.554115 1.421571 5.056378 6.952947 5.551110 2.455338 3.753033 4.284824 4.622120 1.520368 2.853286 0.000000 6.403341 5.007797 6.847619 5.616756 1.421590 6.943084 7.038914 2.455190 2.830391 4.250189 4.637741 3.756057 1.520397 4.265645 0.000000 4.887892 2.604423 6.018711 5.005204 4.235915 5.115343 5.333641 2.122385 1.098700 2.163469 3.484470 2.718661 2.658294 4.120129 3.162708 0.000000 4.340905 2.558167 5.084189 5.740368 3.811337 4.604106 5.162759 2.128149 1.094596 2.096761 2.716677 3.373056 2.700700 4.576938 2.493377 1.754713 0.000000 2.891244 2.009685 4.306958 4.530881 6.241442 3.393411 2.925735 2.809813 2.196379 1.093565 2.165884 2.630265 4.161808 4.020126 4.937993 2.535443 3.038600 0.000000 2.339477 3.359744 2.743531 4.816536 5.899076 3.520900 2.761165 2.741639 2.834677 2.186602 1.093803 3.148581 4.074497 3.916425 4.513411 3.853180 3.133772 2.568550 0.000000 2.326393 2.633823 2.622657 6.334136 5.828498 2.830205 3.498882 3.402100 2.802074 2.163439 1.095925 4.278084 4.520265 5.306426 4.431865 3.769031 2.521763 3.069576 1.786369 0.000000 4.070795 3.873628 5.087062 2.572731 5.742463 5.041690 3.710952 2.134017 2.699764 2.555632 3.065865 1.094477 3.373106 2.096998 4.582589 3.135197 3.692270 2.019821 2.660204 3.985865 0.000000 5.477487 4.302061 6.594040 2.611367 4.991736 6.185652 5.281196 2.133041 2.669973 3.243965 4.257049 1.098391 2.719279 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-92.5455 -21.1726 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 0 226.14299999999992 AuxInfo=1/0/N:12,13,14,15,9,11,10,8,4,5,2,3,6,7,1/E:(1,2)(3,4)(9,10)(13,14)/CRV:13.1,14.1/rA:32SOOOOO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s8;s2s9;s1s10;s8;s8;s4s12;s5s13;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.415892 0.000000 1.874443 4.923393 0.000000 5.589852 6.151537 5.646879 0.000000 6.849427 6.599885 6.260234 6.582410 0.000000 1.614496 3.921340 2.835691 7.165650 7.981553 0.000000 1.622062 3.784075 2.842776 4.629315 7.535935 2.795066 0.000000 4.491277 3.796892 4.744945 3.741692 3.738022 5.892357 4.575487 0.000000 4.193659 2.502954 4.935590 4.733792 4.490959 5.343732 4.428073 1.466253 0.000000 2.841272 1.468116 4.008907 4.871149 5.570724 3.906823 3.106940 2.506803 1.560020 0.000000 1.937790 2.386413 2.750776 5.369272 5.254360 2.993032 2.919669 3.018558 2.516303 1.514464 0.000000 4.910840 4.468559 5.212037 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2.180857 1.099928 3.532734 3.335326 3.515045 2.996145 3.708904 2.813704 2.656871 0.000000 2.442010 2.469719 3.221750 6.456185 5.461636 2.907711 3.725108 3.793297 3.064052 2.195967 1.100453 4.858703 4.540779 5.107418 4.166199 3.952217 2.883447 3.056780 1.848178 0.000000 4.934723 4.051321 5.601424 2.632982 5.747111 6.368051 4.307169 2.133672 2.523263 2.977934 4.049176 1.107798 3.367827 2.160985 4.594672 2.377360 3.584482 2.430152 3.972784 4.988721 0.000000 6.002149 5.414478 6.178083 2.562566 4.813402 7.530694 5.562363 2.146590 3.255166 4.190381 4.929924 1.108780 2.608491 2.160843 3.976794 3.294057 4.042958 3.896686 4.477445 5.834659 1.774801 0.000000 6.243503 5.849471 5.977767 4.223866 2.633722 7.682183 6.357124 2.113362 3.397819 4.595619 4.825523 2.541778 1.104110 3.272630 2.152946 3.875360 3.613844 4.778683 4.073316 5.489258 3.527987 2.237677 0.000000 6.338744 5.092712 6.419248 5.407818 2.570321 7.571785 6.667458 2.163153 2.685889 4.166342 4.579074 3.178852 1.112668 4.356439 2.165248 3.011212 2.475252 4.675551 4.107742 4.976091 3.805520 3.097202 1.781168 0.000000 4.824526 5.769784 4.364970 2.138541 4.776384 6.427161 4.475307 2.740137 4.031469 4.310438 4.307687 2.180596 3.241087 1.110937 3.729808 4.654647 4.744479 3.927967 3.530169 5.307823 3.085088 2.536860 2.898314 4.278309 0.000000 3.485729 4.561225 3.609199 2.142814 5.812774 5.086597 2.791577 2.797421 3.526900 3.206009 3.364799 2.187011 3.952953 1.109844 4.487401 4.085761 4.435512 2.510117 2.987698 4.462018 2.494753 3.087485 4.037880 4.879157 1.804522 0.000000 4.985890 4.665689 4.711294 6.129393 2.135220 5.987238 5.864842 2.750513 2.995722 3.747494 3.264302 4.161788 2.187536 4.718994 1.112702 3.954025 2.410315 4.524926 2.615533 3.343173 4.866585 4.618026 3.083685 2.550302 4.408952 4.780113 0.000000 5.006617 5.584130 4.235706 5.147577 2.145853 6.269115 5.635029 2.763894 3.717261 4.326041 3.739424 3.732589 2.175967 3.794831 1.110647 4.695503 3.633868 4.733475 2.713663 4.201517 4.695797 4.089000 2.472014 3.085086 3.130082 4.004138 1.804618 0.000000 4.113113 0.989553 5.698412 6.156665 7.183886 4.636838 4.141885 4.116824 2.816134 2.029903 3.249462 4.549119 5.318317 5.318533 5.918169 2.586791 3.233407 2.329272 4.142603 3.451351 3.913075 5.423050 6.164740 5.388608 6.096638 4.824979 5.378835 6.246997 0.000000 2.377617 5.692346 0.999887 6.196013 7.158116 2.955604 3.152780 5.695606 5.891971 4.875203 3.658576 6.048991 6.463437 5.162389 5.902170 6.838522 6.209404 4.791180 3.442407 4.050938 6.400625 7.007588 6.883698 7.403275 5.045119 4.252770 5.672727 5.114737 6.437452 0.000000 5.623836 6.663715 5.549190 0.989025 7.203408 7.164848 4.553553 4.499820 5.465281 5.391578 5.721091 3.272035 5.373923 2.030422 6.134428 5.740853 6.441327 4.539874 5.287473 6.819095 3.486473 3.520480 4.990222 6.251656 2.488710 2.357538 6.710938 5.595901 6.710101 5.952919 0.000000 7.061455 7.088035 6.290330 7.276172 0.989358 8.082917 7.899744 4.499015 5.179350 6.099319 5.558900 5.629250 3.282094 6.021898 2.030844 6.002443 4.644036 6.745243 4.706526 5.645294 6.560946 5.694170 3.530471 3.506044 5.337971 6.360283 2.431840 2.415300 7.760164 7.130679 7.815646 0.000000 0.5382672 0.3007719 0.2656294 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= 185 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7494 LenP2D= 23945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.62D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1179.12496597538 -1179.13827443528 -0.013308459899 -1179.60905251565 -0.470778080372 -1179.65411135694 -0.045058841294 -1179.74219714320 -0.088085786253 -1179.74865275459 -0.006455611398 -1179.75113395481 -0.002481200220 -1179.75138427847 -0.000250323656 -1179.75139346677 -0.000009188303 -1179.75141711622 -0.000023649451 -1179.75141716509 -0.000000048863 -1179.75141744198 -0.000000276894 -1179.75141746991 -0.000000027926 -1179.75141752392 -0.000000054009 -1179.75141752536 -0.000000001444 -1179.75141752536 -0.000000000005 -1179.75141752540 -0.000000000032 -1179.75141753 17 1.177599487360e+03 -5.326752505224e+03 1.695551072720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23055541e+00 1.44661142e+00 -8.85831685e-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 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.072570715 0.034855592 -0.029445051 -0.015720518 0.026054347 0.000005113 -0.026533761 0.003634785 -0.093675935 -0.014885319 -0.023026287 0.024115828 0.036285390 -0.008430746 0.001272350 -0.093274376 0.109218345 0.096858941 -0.012397052 -0.167242388 0.025096554 -0.000749580 -0.001320069 -0.007863764 -0.014730161 -0.003091422 -0.010582739 0.004420826 -0.009652441 0.000818522 0.049867517 0.014718846 0.000990107 0.001154758 -0.014410468 -0.010119300 0.004986489 0.014524062 -0.013223396 0.008128011 0.004597309 -0.005666872 -0.008162881 0.006236910 0.002376426 0.003215770 -0.000390937 0.015871382 0.001877472 0.003880906 -0.004157612 0.004099681 -0.014476757 -0.003638631 0.003536469 -0.002514830 -0.000868735 0.002424175 0.005194671 -0.000199338 -0.006282144 0.000717101 -0.001007763 0.006544960 -0.001048953 0.011513849 -0.000001618 -0.004984884 -0.003006259 0.005316853 0.001161935 0.011932159 0.008584542 0.013692917 -0.003230353 -0.004570718 0.009913092 -0.010160756 -0.015289226 0.001295172 0.006907272 -0.012276048 -0.004988362 -0.007080572 0.003052377 0.002535143 0.016419153 -0.004598919 0.003987837 -0.000820515 0.006098180 -0.014431075 -0.004588485 0.007308137 0.013790649 -0.004841579 0.167242388 0.029982584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1179.86449656848 -1179.86459284482 -0.000096276333 -1179.86458011627 0.000012728549 -1179.86459452013 -0.000014403858 -1179.86454262953 0.000051890596 -1179.86454111994 0.000001509590 -1179.86454288496 -0.000001765020 -1179.86454295223 -0.000000067268 -1179.86454300861 -0.000000056384 -1179.86454300917 -0.000000000557 -1179.86454300985 -0.000000000681 -1179.86454300994 -0.000000000095 -1179.86454300993 0.000000000017 -1179.86454301 13 1.175316047475e+03 -5.290590233237e+03 1.679500061302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 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 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0.25527 0.51409 0.25152 0.51219 0.26515 0.51534 0.29199 0.51342 0.27037 0.51706 0.29760 0.51369 0.28496 0.48627 0.16112 0.47486 0.14668 0.48848 0.16021 0.48864 0.16186 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 S O O O O O O N C C C C C C C H H H H H H H H H H H H H H H H H 1.045930 -0.442685 -0.585070 -0.456489 -0.452491 -0.500896 -0.524419 -0.127607 -0.434809 -0.039727 -0.611676 -0.367407 -0.362795 -0.313455 -0.306818 0.219864 0.232354 0.265886 0.323282 0.303907 0.218957 0.231661 0.234389 0.222663 0.192673 0.216211 0.185343 0.201348 0.352610 0.378458 0.351315 0.349493 0.00000 9.42541349e-01 4.25656881e-01 -3.41529665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3957 1.0819 -0.8681 2.7683 -126.9071 -101.0182 -82.0437 5.1940 0.0489 0.8293 -23.5841 2.3048 21.2793 5.1940 0.0489 0.8293 30.0380 3.4165 34.5934 3.1917 -21.0950 -0.2782 -12.2629 -7.0067 -32.3382 -9.0298 -3800.9076 -1334.4375 -753.3267 -70.1291 -64.0450 32.6439 53.3532 -82.0964 7.5560 -893.7742 -567.2275 -358.6900 -2.3059 -108.1461 61.6416 0 -1179.864543 7.012E-9 2.458E-5 -17.5341649,1.7135392,15.8206257,3.8615969,0.0363783,0.6165973 C01 [X(C7H17N1O6S1)] 0.9425413 0.4256569 -0.3415297 @ 0.000032868 0.000003227 0.000116404 -0.000000181 0.000000945 -0.000036907 0.000027767 -0.000030848 -0.000050503 -0.000025484 0.000008548 0.000018181 0.000026360 0.000016798 0.000001828 -0.000021137 0.000032142 -0.000023712 0.000022513 -0.000004214 -0.000015591 0.000065323 -0.000001868 0.000055045 -0.000019986 -0.000002222 -0.000047604 -0.000003526 0.000009381 0.000026129 -0.000093832 -0.000022014 -0.000001589 -0.000017806 0.000040751 -0.000006470 -0.000024570 -0.000003544 -0.000018943 0.000026016 -0.000010885 -0.000012975 -0.000021882 -0.000006864 0.000024738 -0.000006166 -0.000008033 0.000036574 -0.000005726 -0.000023390 -0.000011842 0.000006973 0.000009476 -0.000011034 0.000013817 0.000020141 -0.000003051 0.000016333 0.000002062 -0.000002943 -0.000003345 -0.000012504 0.000006400 -0.000009256 0.000007552 -0.000010987 -0.000009445 -0.000004389 -0.000001060 0.000005311 0.000006683 -0.000005543 0.000005244 -0.000003319 -0.000008938 -0.000026751 -0.000024888 0.000024441 0.000010746 -0.000011029 -0.000001420 0.000010299 0.000005367 -0.000009773 0.000019318 -0.000007607 -0.000005926 -0.000005867 0.000013797 -0.000015329 0.000008477 0.000007203 -0.000010235 -0.000002409 -0.000006454 0.000002633 226.14299999999992 AuxInfo=1/0/N:12,13,14,15,9,11,10,8,4,5,2,3,6,7,1/E:(1,2)(3,4)(9,10)(13,14)/CRV:13.1,14.1/rA:32SOOOOO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s8;s2s9;s1s10;s8;s8;s4s12;s5s13;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000100210 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C7H17NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.14299999999992 0 1 AuxInfo=1/0/N:12,13,14,15,9,11,10,8,4,5,2,3,6,7,1/E:(1,2)(3,4)(9,10)(13,14)/CRV:13.1,14.1/rA:32SOOOOO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s8;s2s9;s1s10;s8;s8;s4s12;s5s13;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17590.inp" -scrdir="/scratch/" chk=000100210-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 000100210 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000280 0.000071 0.128942 0.029903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.909375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.9095677464 192 440 192 65 65 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 32 32 32 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 0 226.14299999999992 AuxInfo=1/0/N:12,13,14,15,9,11,10,8,4,5,2,3,6,7,1/E:(1,2)(3,4)(9,10)(13,14)/CRV:13.1,14.1/rA:32SOOOOO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s8;s2s9;s1s10;s8;s8;s4s12;s5s13;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.415891 0.000000 1.874444 4.923393 0.000000 5.589852 6.151537 5.646878 0.000000 6.849428 6.599885 6.260234 6.582410 0.000000 1.614495 3.921340 2.835692 7.165650 7.981553 0.000000 1.622062 3.784076 2.842776 4.629315 7.535935 2.795066 0.000000 4.491277 3.796892 4.744945 3.741692 3.738023 5.892357 4.575487 0.000000 4.193659 2.502953 4.935590 4.733793 4.490959 5.343732 4.428073 1.466253 0.000000 2.841272 1.468117 4.008907 4.871149 5.570724 3.906823 3.106940 2.506802 1.560020 0.000000 1.937791 2.386413 2.750776 5.369271 5.254360 2.993032 2.919669 3.018558 2.516302 1.514463 0.000000 4.910841 4.468559 5.212037 2.401036 4.827893 6.432612 4.491059 1.480662 2.499617 3.175571 3.903482 0.000000 5.595317 4.932485 5.500795 4.607178 2.402758 6.933088 5.888968 1.478795 2.502866 3.766199 3.985666 2.524002 0.000000 4.498300 5.125942 4.473909 1.472427 5.376227 6.106825 3.886258 2.505319 3.577158 3.726855 4.040075 1.538552 3.440056 0.000000 5.417915 5.302104 4.960813 5.537279 1.469298 6.611258 6.074521 2.498752 3.259012 4.180140 3.834632 3.712515 1.537897 4.203421 0.000000 4.977210 2.672755 5.914738 4.927771 5.227722 6.061019 4.978266 2.159550 1.117668 2.167638 3.455543 2.725473 3.114736 4.032005 4.147643 0.000000 4.604060 2.757152 5.228109 5.717110 4.035469 5.560495 5.159664 2.113652 1.105749 2.182325 2.713719 3.424579 2.550227 4.478004 2.953846 1.784300 0.000000 2.793375 2.132307 4.024170 4.085834 6.167649 4.037154 2.452971 2.713202 2.183634 1.110354 2.161146 2.827548 4.154253 3.141635 4.749647 2.539249 3.090014 0.000000 2.426600 3.347536 2.445756 4.945810 4.431560 3.680425 3.302270 2.589140 2.633434 2.180856 1.099928 3.532735 3.335325 3.515046 2.996145 3.708903 2.813703 2.656871 0.000000 2.442010 2.469719 3.221750 6.456185 5.461636 2.907712 3.725108 3.793297 3.064051 2.195967 1.100454 4.858704 4.540778 5.107419 4.166199 3.952217 2.883447 3.056780 1.848177 0.000000 4.934724 4.051322 5.601424 2.632982 5.747112 6.368052 4.307170 2.133673 2.523264 2.977934 4.049176 1.107797 3.367827 2.160985 4.594672 2.377360 3.584482 2.430153 3.972784 4.988722 0.000000 6.002149 5.414477 6.178083 2.562566 4.813402 7.530694 5.562363 2.146589 3.255166 4.190380 4.929923 1.108780 2.608491 2.160842 3.976794 3.294058 4.042958 3.896686 4.477445 5.834659 1.774801 0.000000 6.243504 5.849471 5.977767 4.223865 2.633723 7.682183 6.357124 2.113362 3.397819 4.595619 4.825523 2.541778 1.104110 3.272630 2.152946 3.875360 3.613844 4.778684 4.073316 5.489258 3.527987 2.237676 0.000000 6.338745 5.092712 6.419248 5.407818 2.570321 7.571785 6.667459 2.163153 2.685890 4.166342 4.579074 3.178853 1.112669 4.356439 2.165248 3.011212 2.475253 4.675552 4.107742 4.976091 3.805520 3.097202 1.781168 0.000000 4.824527 5.769784 4.364970 2.138541 4.776384 6.427161 4.475307 2.740137 4.031470 4.310438 4.307687 2.180596 3.241087 1.110937 3.729808 4.654647 4.744479 3.927967 3.530170 5.307823 3.085089 2.536860 2.898315 4.278310 0.000000 3.485730 4.561224 3.609199 2.142814 5.812774 5.086597 2.791578 2.797420 3.526899 3.206008 3.364798 2.187011 3.952951 1.109844 4.487400 4.085761 4.435511 2.510117 2.987698 4.462018 2.494753 3.087484 4.037880 4.879157 1.804522 0.000000 4.985890 4.665688 4.711294 6.129393 2.135220 5.987238 5.864842 2.750513 2.995722 3.747494 3.264302 4.161789 2.187536 4.718994 1.112702 3.954025 2.410316 4.524926 2.615532 3.343173 4.866585 4.618026 3.083686 2.550302 4.408953 4.780113 0.000000 5.006617 5.584130 4.235707 5.147577 2.145853 6.269115 5.635030 2.763894 3.717262 4.326041 3.739424 3.732589 2.175966 3.794831 1.110647 4.695502 3.633869 4.733475 2.713663 4.201518 4.695797 4.088999 2.472014 3.085086 3.130082 4.004138 1.804618 0.000000 4.113113 0.989553 5.698413 6.156665 7.183887 4.636838 4.141885 4.116825 2.816134 2.029904 3.249462 4.549119 5.318317 5.318533 5.918169 2.586790 3.233407 2.329272 4.142603 3.451352 3.913076 5.423050 6.164740 5.388609 6.096639 4.824979 5.378835 6.246997 0.000000 2.377618 5.692346 0.999887 6.196013 7.158117 2.955604 3.152780 5.695606 5.891971 4.875203 3.658576 6.048991 6.463436 5.162389 5.902170 6.838522 6.209405 4.791181 3.442407 4.050938 6.400626 7.007588 6.883698 7.403275 5.045119 4.252771 5.672726 5.114737 6.437452 0.000000 5.623837 6.663714 5.549190 0.989025 7.203408 7.164848 4.553554 4.499820 5.465281 5.391577 5.721091 3.272035 5.373922 2.030422 6.134427 5.740853 6.441326 4.539874 5.287473 6.819095 3.486472 3.520480 4.990221 6.251656 2.488709 2.357538 6.710937 5.595900 6.710101 5.952919 0.000000 7.061456 7.088034 6.290330 7.276172 0.989358 8.082917 7.899745 4.499015 5.179350 6.099318 5.558900 5.629251 3.282094 6.021898 2.030844 6.002443 4.644036 6.745243 4.706526 5.645294 6.560947 5.694170 3.530471 3.506043 5.337971 6.360283 2.431840 2.415300 7.760164 7.130680 7.815646 0.000000 C7H17NO6S 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 0 226.14299999999992 AuxInfo=1/0/N:12,13,14,15,9,11,10,8,4,5,2,3,6,7,1/E:(1,2)(3,4)(9,10)(13,14)/CRV:13.1,14.1/rA:32SOOOOO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s8;s2s9;s1s10;s8;s8;s4s12;s5s13;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5382672 0.3007719 0.2656294 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= 8256 NPrTT= 40835 LenC2= 7494 LenP2D= 23945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.62D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1179.20735295808 -1179.32931013527 -0.121957177190 -1179.18550757951 0.143802555756 -1178.72972328761 0.455784291904 -1178.72968641091 0.000036876703 -1177.27578200722 1.453904403686 -1178.83625201120 -1.560470003983 -1175.52166035797 3.314591653231 -1179.62854069731 -4.106880339337 -1179.83362504053 -0.205084343223 -1179.86182935797 -0.028204317434 -1179.86347190638 -0.001642548407 -1179.86420899725 -0.000737090880 -1179.86448164532 -0.000272648061 -1179.86449680096 -0.000015155641 -1179.86449843136 -0.000001630404 -1179.86449854906 -0.000000117702 -1179.86449856118 -0.000000012118 -1179.86449856270 -0.000000001517 -1179.86449856287 -0.000000000174 -1179.86449856288 -0.000000000004 -1179.86449856290 -0.000000000028 -1179.86449856 22 1.175316163839e+03 -5.290590299175e+03 1.679500069027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256513. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.34D-15 1.01D-09 XBig12= 2.65D+02 7.53D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.34D-15 1.01D-09 XBig12= 2.33D+02 3.00D+00. 96 vectors produced by pass 2 Test12= 8.34D-15 1.01D-09 XBig12= 8.72D-01 1.62D-01. 96 vectors produced by pass 3 Test12= 8.34D-15 1.01D-09 XBig12= 6.36D-04 2.28D-03. 61 vectors produced by pass 4 Test12= 8.34D-15 1.01D-09 XBig12= 6.03D-08 1.80D-05. 5 vectors produced by pass 5 Test12= 8.34D-15 1.01D-09 XBig12= 3.12D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 8.34D-15 1.01D-09 XBig12= 5.34D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.765 -0.940 126.689 -4.941 2.227 126.482 264.072 -18.868 257.924 10.277 13.919 232.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1896.300S 2017-07-26T01:48:21.000+02:00 -88.31718 -18.80637 -18.78908 -18.78880 -18.78623 -18.76983 -18.76035 -14.01028 -9.98600 -9.96769 -9.95433 -9.94948 -9.94292 -9.93376 -9.93096 -7.90792 -5.92770 -5.92688 -5.92455 -1.00408 -0.95655 -0.93572 -0.92564 -0.92166 -0.90288 -0.85728 -0.75579 -0.69919 -0.69285 -0.64663 -0.60793 -0.56714 -0.56448 -0.52851 -0.50478 -0.48818 -0.47504 -0.46637 -0.46265 -0.44242 -0.43525 -0.42234 -0.41407 -0.40053 -0.39412 -0.39133 -0.38692 -0.37515 -0.36503 -0.35846 -0.33896 -0.33057 -0.31823 -0.30737 -0.29083 -0.29007 -0.28208 -0.27890 -0.26472 -0.26325 -0.25132 -0.24619 -0.22939 -0.21977 -0.18149 -0.12540 -0.07574 -0.01720 0.00748 0.01509 0.02183 0.03522 0.04010 0.06458 0.07190 0.08717 0.09008 0.09869 0.10141 0.11009 0.11916 0.12455 0.12753 0.14233 0.14369 0.15891 0.16394 0.17138 0.17841 0.18705 0.19156 0.20415 0.21248 0.22244 0.22952 0.23917 0.25788 0.27267 0.28890 0.30115 0.30411 0.31259 0.33049 0.33890 0.34769 0.37088 0.38335 0.39845 0.40246 0.40449 0.41319 0.43420 0.44815 0.45305 0.46528 0.46842 0.47938 0.49399 0.52640 0.54746 0.58405 0.59670 0.61869 0.63395 0.63686 0.64134 0.65718 0.70002 0.70884 0.71500 0.73628 0.75059 0.75924 0.76825 0.77719 0.77922 0.82076 0.82397 0.83794 0.86012 0.86352 0.87600 0.87830 0.89198 0.90376 0.93010 0.93169 0.93926 0.96510 0.98454 1.00794 1.01770 1.03520 1.05434 1.06921 1.09234 1.10517 1.11543 1.13528 1.15138 1.19863 1.22651 1.23705 1.28571 1.32844 1.33849 1.38433 1.40346 1.48607 1.59412 1.62429 1.66104 1.70769 5.03373 5.05015 5.07187 7.21738 22.44870 22.47243 22.49795 22.56814 22.60455 22.61744 22.63447 31.50929 41.34935 41.39394 41.43785 41.46984 41.48070 41.49614 191.43091 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 S O O O O O O N C C C C C C C H H H H H H H H H H H H H H H H H 1.046176 -0.442753 -0.585141 -0.456465 -0.452506 -0.500910 -0.524534 -0.127592 -0.434915 -0.039529 -0.611826 -0.367429 -0.362831 -0.313571 -0.306707 0.219881 0.232364 0.265892 0.323317 0.303913 0.218980 0.231673 0.234381 0.222670 0.192693 0.216235 0.185319 0.201321 0.352611 0.378469 0.351319 0.349495 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 S O O O O O O N C C C C C C C 1.046176 -0.090143 -0.206671 -0.105147 -0.103010 -0.500910 -0.524534 -0.127592 0.017330 0.226363 0.015404 0.083224 0.094220 0.095357 0.079932 0.00000 -9.44901864e-01 -3.98906069e-01 -3.66480306e-01 1.49765429e+02 -9.40473456e-01 1.26689361e+02 -4.94074973e+00 2.22676193e+00 1.26481550e+02 -9.2535 -6.6877 -0.0014 0.0010 0.0018 4.5736 12.3238 27.1507 30.0172 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5587 27.1090 29.9650 38.1841 47.6751 65.7868 87.7784 99.1160 123.5970 144.9290 157.0096 189.3838 193.8639 235.2918 240.8404 251.9813 257.5224 270.2305 283.2217 301.2531 310.1323 321.7513 337.3428 359.2524 376.0506 420.6276 450.1566 516.0469 532.3138 545.3942 605.4108 805.2111 811.5349 827.0883 838.4604 848.2421 886.2722 944.0868 971.4372 980.1987 989.9540 1014.4944 1019.1924 1033.9952 1047.9886 1059.9515 1067.8183 1081.1810 1138.1962 1148.7246 1161.9337 1186.6923 1208.2960 1215.8562 1232.3838 1247.0763 1260.3440 1277.3198 1289.4829 1313.9017 1316.2261 1344.0688 1350.9276 1358.2391 1377.3993 1403.4441 1410.2089 1417.1973 1461.0684 1468.1125 1474.6009 1483.5721 1486.2335 2876.3209 2930.5479 2937.8412 2946.7280 2968.9639 2974.6535 2990.3307 3002.2871 3035.8718 3045.0890 3056.6778 3063.6697 3161.8449 3499.8048 3581.4540 3584.6184 3585.3024 9.0791 6.3842 6.3157 3.9665 3.1437 4.2778 2.8814 2.5737 5.1091 6.0307 3.0662 1.9381 6.9266 2.5649 1.1832 1.2067 1.0805 2.5249 2.7484 6.2134 3.8230 4.8164 4.5459 2.9186 5.0039 2.7824 3.8146 3.6153 4.5286 6.6263 4.3028 1.1352 1.1484 2.4354 9.6417 4.4459 1.9708 4.6909 5.1902 5.9170 3.1304 2.2751 2.1989 1.8487 2.1282 1.9671 1.9703 1.7892 1.4046 1.2774 1.4289 1.1130 1.2516 1.2405 1.2095 1.4970 1.5323 1.2446 1.1653 1.3066 1.3213 1.3308 1.4222 1.3105 1.1050 1.4751 1.4300 1.4301 1.0892 1.0730 1.0768 1.0830 1.0852 1.0705 1.0569 1.0691 1.0565 1.0599 1.0843 1.1027 1.1039 1.1040 1.0921 1.0554 1.0955 1.1114 1.0664 1.0667 1.0665 1.0667 0.0007 0.0028 0.0033 0.0034 0.0042 0.0109 0.0131 0.0149 0.0460 0.0746 0.0445 0.0410 0.1534 0.0837 0.0404 0.0451 0.0422 0.1086 0.1299 0.3322 0.2166 0.2938 0.3048 0.2219 0.4169 0.2900 0.4554 0.5672 0.7560 1.1613 0.9292 0.4336 0.4456 0.9816 3.9937 1.8847 0.9121 2.4634 2.8858 3.3495 1.8075 1.3796 1.3458 1.1645 1.3772 1.3021 1.3237 1.2323 1.0721 0.9932 1.1366 0.9235 1.0766 1.0805 1.0823 1.3717 1.4341 1.1964 1.1416 1.3290 1.3487 1.4164 1.5292 1.4244 1.2351 1.7118 1.6755 1.6923 1.3700 1.3627 1.3795 1.4044 1.4123 5.2181 5.3478 5.4364 5.4052 5.5044 5.6531 5.8095 5.8627 5.9948 5.9664 5.8101 6.0584 6.5462 7.6957 8.0614 8.0741 8.0790 1.2816 0.6657 2.3407 0.5209 1.2557 1.5011 14.6620 7.1232 5.9327 5.2681 5.0721 23.9127 1.2722 2.7012 31.7262 200.6857 195.2085 34.7353 16.7120 24.3106 53.9267 10.2954 41.6583 11.5540 43.4590 10.3773 23.8935 8.3984 59.5090 75.7060 4.5279 5.3528 5.3584 7.8076 55.5502 11.1464 24.3346 50.0875 178.5842 87.8995 9.5964 46.1394 9.5303 9.5794 42.0696 163.0332 4.9908 23.5763 7.6078 17.3240 7.3623 4.4419 45.7239 41.7814 11.0795 26.0940 18.5054 7.3010 7.9028 6.0301 12.5862 5.2268 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