Gaussian 09 GINC-KIMIK2022 CBGUSER 000003656 EM64L-G09RevD.01 12-Apr-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 268.20439999999985 0 1 AuxInfo=1/0/N:12,10,8,17,18,14,15,9,19,13,11,16,6,7,5,4,2,3,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:37SO1O1O1ONNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6s8;s8;s1;s10;;s11;s11;s4s6s7;s13s14;s13s15;s5s13;s8;s8;s9;s9;s10;s10;s6;s7;s14;s15;s12;s12;s12;s17;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20504.inp" -scrdir="/scratch/" chk=000003656.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 000003656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 18 19 19 2 3 7 11 16 19 37 9 16 26 16 27 9 10 20 21 22 23 12 24 25 14 15 30 31 32 17 18 19 17 28 18 29 33 34 35 36 1.4502 1.4501 1.7096 1.7674 1.2274 1.4223 0.9723 1.4367 1.3856 1.0154 1.4311 1.0278 1.525 1.5304 1.0972 1.0966 1.0951 1.0955 1.5207 1.0961 1.0958 1.3843 1.3842 1.0947 1.0946 1.0947 1.3947 1.3949 1.4913 1.395 1.0855 1.3949 1.0856 1.0868 1.0868 1.0956 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 19 9 9 16 1 1 16 9 9 9 10 10 20 6 6 6 8 8 22 8 8 8 12 12 24 1 1 14 10 10 10 30 30 31 17 17 18 11 11 17 11 11 18 4 4 6 13 13 14 13 13 15 5 5 5 13 13 35 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 7 11 7 11 11 37 16 26 26 16 27 27 10 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 14 15 15 30 31 32 31 32 32 18 19 19 17 28 28 18 29 29 6 7 7 14 33 33 15 34 34 13 35 36 35 36 36 120.4795 109.3449 108.137 109.2507 106.81 101.032 107.0291 123.2214 118.3424 118.4352 125.3664 116.9262 117.6545 112.5965 109.6512 108.6705 109.2851 109.4487 107.0323 112.4304 107.3427 109.1218 110.4264 109.5835 107.8045 111.4132 109.8276 110.3695 109.1209 108.7307 107.2755 119.2427 119.2169 121.5404 110.9929 110.2569 111.017 108.092 108.3164 108.0591 120.006 120.0057 119.9883 119.2259 121.9177 118.8543 119.2347 121.8765 118.8883 124.4011 122.7576 112.8408 120.0008 120.6897 119.309 119.9922 120.6936 119.3139 109.4018 108.846 108.8548 111.0563 111.058 107.5606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 7 7 37 37 37 16 16 16 26 26 26 9 9 26 26 1 1 27 27 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 24 24 24 25 25 25 1 1 15 15 1 1 14 14 18 18 19 19 17 17 19 19 17 17 17 18 18 18 11 11 28 28 11 11 29 29 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 9 9 9 9 9 9 16 16 16 16 16 16 16 16 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 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 18 16 27 16 27 16 27 14 15 14 15 14 15 13 35 36 8 22 23 8 22 23 4 7 4 7 4 6 4 6 6 22 23 6 22 23 6 22 23 12 24 25 12 24 25 12 24 25 30 31 32 30 31 32 30 31 32 17 28 17 28 18 29 18 29 14 33 14 33 15 34 15 34 5 35 36 5 35 36 13 33 13 33 13 34 13 34 30.8656 -146.417 164.6563 -12.6264 -82.9989 99.7185 155.2315 -24.7861 24.1953 -155.8223 -89.9972 89.9852 -179.9915 58.4946 -58.4701 89.9932 -148.3749 -31.8036 -89.6381 31.9938 148.5651 0.0126 -179.7486 179.6436 -0.1177 0.2377 -179.9966 177.5024 -2.7319 61.1273 -58.7308 -177.3388 -60.7748 179.367 60.7591 -177.4522 62.6897 -55.9183 177.5386 56.5129 -61.5611 -60.3521 178.6221 60.5481 56.5621 -64.4637 177.4623 60.2729 -179.9804 -60.2594 -178.2893 -58.5426 61.1784 -61.5816 58.1651 177.8861 179.989 0.5258 0.007 -179.4563 -179.9853 -0.2477 -0.0033 179.7343 0.0051 179.763 -179.9393 -0.1814 -0.0014 -179.8196 179.943 0.1248 90.0028 -149.8271 -30.1793 -89.9416 30.2285 149.8764 -0.0078 -179.769 179.472 -0.2892 0.0005 179.8212 -179.745 0.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59792 LenC2= 10301 LenP2D= 31915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.09D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00107 0.00192 0.00245 0.00319 0.00360 0.00405 0.00513 0.00802 0.01291 0.01454 0.01732 0.01822 0.01978 0.02065 0.02172 0.02176 0.02203 0.02246 0.02298 0.02503 0.03499 0.03658 0.04448 0.04831 0.04913 0.05048 0.05435 0.05551 0.05653 0.07107 0.07672 0.08347 0.08587 0.09432 0.09696 0.10412 0.11673 0.12202 0.12338 0.13133 0.13463 0.13888 0.14207 0.15206 0.15699 0.15843 0.15973 0.15996 0.16012 0.16050 0.16155 0.16404 0.16953 0.17637 0.20430 0.21639 0.21825 0.22028 0.22102 0.22319 0.22874 0.23656 0.23957 0.24509 0.24982 0.26351 0.27557 0.28204 0.29670 0.30109 0.31362 0.33372 0.33988 0.34069 0.34096 0.34145 0.34218 0.34271 0.34272 0.34291 0.34387 0.34633 0.34944 0.35163 0.35282 0.35581 0.35958 0.37199 0.39655 0.40608 0.42303 0.42877 0.43170 0.43331 0.45181 0.45957 0.46530 0.47957 0.48460 0.49464 0.52782 0.58539 0.91067 0.92507 RFO step: Lambda=-2.16902650D-08. 1 2 0.00099207 0.00000057 0.00000047 0.00000005 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 3.05287 3.07651 3.49443 3.55718 2.39547 2.76661 1.86784 2.78774 2.62400 1.92779 2.66501 1.94096 2.92228 2.92147 2.09283 2.09643 2.09366 2.08493 2.91796 2.09728 2.09676 2.65062 2.65292 2.09020 2.08870 2.09045 2.67403 2.68219 2.87105 2.67029 2.06854 2.66478 2.06465 2.06425 2.07229 2.10162 2.10185 2.10988 1.93153 1.92203 1.74258 1.90331 1.82846 1.91756 2.11491 2.06930 2.09670 2.12564 1.92642 2.17578 1.98994 1.90117 1.88353 1.91750 1.90459 1.86262 1.98416 1.89236 1.85534 1.91994 1.92234 1.88632 1.96533 1.90702 1.91226 1.91212 1.90226 1.86198 2.04005 2.07208 2.17007 1.93496 1.94686 1.93638 1.88250 1.87840 1.88209 2.09264 2.10854 2.08198 2.05108 2.10386 2.12807 2.04186 2.10718 2.13393 2.16312 2.12570 1.99404 2.10061 2.07219 2.11038 2.11009 2.09690 2.07618 1.89655 1.93714 1.93712 1.90629 1.90549 1.88089 0.86759 -1.93773 3.11007 0.30476 -1.20351 2.27436 2.52121 -0.57488 0.16807 -2.92803 -1.68446 1.50263 -3.11964 1.06706 -1.02416 1.76614 -2.37598 -0.35157 -1.30313 0.83793 2.86234 0.07998 -3.03449 -3.13505 0.03366 0.28962 -2.87844 3.04565 -0.12241 1.11559 -1.01023 -3.08771 -1.03286 3.12451 1.04703 -3.04874 1.10863 -0.96885 3.11203 0.98308 -1.05108 -1.03162 3.12262 1.08847 1.00489 -1.12406 3.12497 1.03763 3.13592 -1.04854 -3.11950 -1.02121 1.07752 -1.08813 1.01017 3.10889 -3.09791 0.02380 -0.00464 3.11707 3.09488 -0.06877 0.00243 3.12196 0.00112 -3.13640 3.13694 -0.00057 -0.00342 -3.13885 -3.13934 0.00843 0.02324 2.13877 -2.09178 -3.12408 -1.00855 1.04408 0.00273 3.14015 -3.11869 0.01873 0.00170 3.13720 -3.11746 0.01803 0.00003 -0.00008 0.00003 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 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-0.00080 -0.00072 0.00039 0.00044 -0.00013 -0.00008 0.00048 0.00043 -0.00015 -0.00019 0.00012 0.00013 0.00007 0.00009 0.00010 0.00004 0.00010 0.00011 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00067 0.00068 0.00064 0.00068 0.00069 0.00066 0.00066 0.00067 0.00064 0.00005 0.00006 0.00004 0.00005 -0.00004 -0.00009 -0.00004 -0.00009 -0.00004 -0.00007 -0.00005 -0.00008 0.00004 0.00011 0.00006 0.00012 0.00031 0.00033 0.00031 0.00029 0.00032 0.00029 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00007 0.00005 -0.00002 0.00002 -0.00007 0.00002 -0.00007 0.00002 -0.00008 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00008 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00008 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-0.00011 0.00040 0.00035 0.00031 0.00032 0.00028 0.00027 0.00024 0.00207 0.00207 0.00204 -0.00098 -0.00100 -0.00095 -0.00047 -0.00050 -0.00045 0.00022 0.00022 -0.00030 -0.00030 0.00022 0.00022 -0.00038 -0.00038 0.00014 0.00019 0.00018 0.00018 0.00022 0.00022 0.00019 0.00024 0.00023 0.00054 0.00049 0.00049 0.00044 0.00039 0.00038 0.00050 0.00045 0.00044 0.00085 0.00088 0.00086 0.00090 0.00093 0.00091 0.00089 0.00092 0.00091 0.00005 0.00002 0.00008 0.00006 -0.00002 -0.00005 -0.00006 -0.00008 -0.00004 -0.00009 -0.00007 -0.00012 0.00007 0.00011 0.00010 0.00014 0.00115 0.00121 0.00109 0.00112 0.00118 0.00106 -0.00003 0.00002 0.00000 0.00004 -0.00002 -0.00006 0.00001 -0.00003 3.05290 3.07638 3.49465 3.55706 2.39549 2.76648 1.86782 2.78774 2.62400 1.92779 2.66497 1.94096 2.92233 2.92145 2.09283 2.09642 2.09366 2.08492 2.91799 2.09727 2.09678 2.65060 2.65295 2.09020 2.08870 2.09046 2.67401 2.68222 2.87107 2.67029 2.06854 2.66476 2.06466 2.06426 2.07229 2.10163 2.10189 2.10992 1.93147 1.92201 1.74260 1.90331 1.82848 1.91767 2.11486 2.06929 2.09674 2.12545 1.92641 2.17580 1.98993 1.90108 1.88356 1.91753 1.90462 1.86264 1.98414 1.89233 1.85542 1.91995 1.92228 1.88635 1.96532 1.90705 1.91224 1.91215 1.90223 1.86198 2.04012 2.07202 2.17006 1.93494 1.94685 1.93637 1.88254 1.87840 1.88208 2.09265 2.10855 2.08197 2.05108 2.10387 2.12805 2.04187 2.10711 2.13398 2.16306 2.12570 1.99410 2.10062 2.07216 2.11040 2.11007 2.09688 2.07622 1.89656 1.93719 1.93720 1.90626 1.90542 1.88084 0.86744 -1.93737 3.10995 0.30514 -1.20362 2.27476 2.52156 -0.57457 0.16838 -2.92775 -1.68419 1.50287 -3.11757 1.06912 -1.02212 1.76516 -2.37699 -0.35252 -1.30361 0.83743 2.86189 0.08020 -3.03428 -3.13535 0.03336 0.28984 -2.87822 3.04528 -0.12279 1.11573 -1.01004 -3.08752 -1.03268 3.12473 1.04725 -3.04855 1.10886 -0.96862 3.11257 0.98358 -1.05059 -1.03118 3.12301 1.08885 1.00538 -1.12361 3.12541 1.03848 3.13680 -1.04767 -3.11860 -1.02028 1.07843 -1.08724 1.01109 3.10980 -3.09786 0.02382 -0.00456 3.11713 3.09485 -0.06882 0.00237 3.12188 0.00107 -3.13648 3.13687 -0.00069 -0.00336 -3.13874 -3.13924 0.00856 0.02439 2.13998 -2.09068 -3.12296 -1.00737 1.04515 0.00270 3.14017 -3.11869 0.01878 0.00169 3.13714 -3.11745 0.01800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000008 0.006115 0.000992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.032891e-08 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 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 18 19 19 2 3 7 11 16 19 37 9 16 26 16 27 9 10 20 21 22 23 12 24 25 14 15 30 31 32 17 18 19 17 28 18 29 33 34 35 36 1.6155 1.628 1.8492 1.8824 1.2676 1.464 0.9884 1.4752 1.3886 1.0201 1.4103 1.0271 1.5464 1.546 1.1075 1.1094 1.1079 1.1033 1.5441 1.1098 1.1096 1.4026 1.4039 1.1061 1.1053 1.1062 1.415 1.4194 1.5193 1.4131 1.0946 1.4101 1.0926 1.0924 1.0966 1.1121 1.1123 -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 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 2 2 2 3 3 7 19 9 9 16 1 1 16 9 9 9 10 10 20 6 6 6 8 8 22 8 8 8 12 12 24 1 1 14 10 10 10 30 30 31 17 17 18 11 11 17 11 11 18 4 4 6 13 13 14 13 13 15 5 5 5 13 13 35 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 7 11 7 11 11 37 16 26 26 16 27 27 10 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 14 15 15 30 31 32 31 32 32 18 19 19 17 28 28 18 29 29 6 7 7 14 33 33 15 34 34 13 35 36 35 36 36 120.8873 110.6686 110.1242 99.8423 109.0514 104.763 109.8679 121.1755 118.5624 120.132 121.7905 110.3756 124.6628 114.0153 108.9288 107.9184 109.8644 109.1251 106.7201 113.6839 108.424 106.3033 110.0043 110.1417 108.0783 112.6051 109.2643 109.5642 109.5566 108.9917 106.6839 116.8863 118.7214 124.3361 110.8648 111.5469 110.9462 107.8596 107.6245 107.8356 119.8996 120.8107 119.2889 117.5182 120.542 121.9296 116.9902 120.7322 122.2649 123.9374 121.7936 114.2502 120.3563 118.7275 120.9158 120.899 120.1435 118.9566 108.6644 110.9899 110.9887 109.2226 109.1765 107.7668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 7 7 37 37 37 16 16 16 26 26 26 9 9 26 26 1 1 27 27 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 24 24 24 25 25 25 1 1 15 15 1 1 14 14 18 18 19 19 17 17 19 19 17 17 17 18 18 18 11 11 28 28 11 11 29 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 9 9 9 9 9 9 16 16 16 16 16 16 16 16 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 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 16 27 16 27 16 27 14 15 14 15 14 15 13 35 36 8 22 23 8 22 23 4 7 4 7 4 6 4 6 6 22 23 6 22 23 6 22 23 12 24 25 12 24 25 12 24 25 30 31 32 30 31 32 30 31 32 17 28 17 28 18 29 18 29 14 33 14 33 15 34 15 34 5 35 36 5 35 36 13 33 13 33 13 34 13 49.709 -111.0237 178.1938 17.4612 -68.9561 130.3113 144.455 -32.9384 9.6294 -167.764 -96.5125 86.0941 -178.7423 61.1378 -58.6801 101.1925 -136.1338 -20.1437 -74.664 48.0097 163.9998 4.5826 -173.8637 -179.6253 1.9284 16.594 -164.9226 174.503 -7.0136 63.9185 -57.8818 -176.9125 -59.1786 179.0211 59.9904 -174.6801 63.5196 -55.5111 178.306 56.3264 -60.2222 -59.1072 178.9132 62.3646 57.5757 -64.4039 179.0475 59.4518 179.6751 -60.0767 -178.7341 -58.5108 61.7374 -62.345 57.8783 178.1265 -177.4974 1.3637 -0.2659 178.5952 177.3234 -3.9405 0.139 178.8752 0.0639 -179.7024 179.7335 -0.0329 -0.1962 -179.8426 -179.8708 0.4828 1.3317 122.5427 -119.85 -178.9968 -57.7857 59.8216 0.1564 179.9176 -178.6878 1.0734 0.0977 179.7482 -178.6176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:12,10,8,17,18,14,15,9,19,13,11,16,6,7,5,4,2,3,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:37SO1O1O1ONNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6s8;s8;s1;s10;;s11;s11;s4s6s7;s13s14;s13s15;s5s13;s8;s8;s9;s9;s10;s10;s6;s7;s14;s15;s12;s12;s12;s17;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450195 0.000000 1.450113 2.517786 0.000000 3.105930 2.887545 4.453225 0.000000 6.635592 7.317700 7.288231 7.040346 0.000000 3.985898 4.437646 4.898818 2.312561 7.610715 0.000000 1.709602 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AuxInfo=1/0/N:12,10,8,17,18,14,15,9,19,13,11,16,6,7,5,4,2,3,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:37SO1O1O1ONNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6s8;s8;s1;s10;;s11;s11;s4s6s7;s13s14;s13s15;s5s13;s8;s8;s9;s9;s10;s10;s6;s7;s14;s15;s12;s12;s12;s17;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615512 0.000000 1.628019 2.821460 0.000000 3.114795 3.295648 4.576209 0.000000 6.796898 7.715105 7.172388 7.465691 0.000000 4.080024 4.576983 4.978453 2.345284 8.982248 0.000000 1.849171 2.852745 2.664410 2.340824 7.546047 2.350644 0.000000 6.233753 6.797527 7.189974 3.769312 9.522565 2.529891 4.578523 0.000000 5.343704 5.649952 6.391225 2.869135 9.649991 1.475211 3.732890 1.546406 0.000000 6.867497 7.625944 7.525721 4.914266 10.199852 3.131215 5.074243 1.545973 2.593712 0.000000 1.882377 2.871545 2.862591 3.340957 4.974405 4.870509 2.955802 6.454462 5.897457 7.224583 0.000000 8.026537 8.903883 8.638405 6.065562 10.423222 4.557662 6.300018 2.570889 3.964749 1.544116 8.124802 0.000000 4.657613 5.423961 5.391623 5.190599 2.423900 6.931946 5.469464 7.761783 7.627782 8.611769 2.776341 9.118114 0.000000 2.810473 4.049002 3.070500 4.533073 4.129815 5.749496 3.767944 7.178708 6.831340 7.756453 1.402645 8.491164 2.453584 0.000000 2.837954 3.220520 4.138244 3.085062 4.882835 5.117047 3.685549 6.393865 5.852273 7.411852 1.403862 8.268112 2.461442 2.481853 0.000000 2.855862 3.373215 4.011577 1.267629 7.895851 1.388561 1.410264 3.463435 2.495020 4.275820 3.552329 5.551485 5.729228 4.561573 3.777860 0.000000 4.128250 5.201052 4.471595 5.331654 2.718204 6.730534 4.987250 7.799238 7.642610 8.438062 2.407413 8.982059 1.415036 1.413054 2.848917 5.563947 0.000000 4.140200 4.586344 5.248303 4.181081 3.752853 6.202028 4.921111 7.090486 6.789610 8.124789 2.399210 8.773402 1.419352 2.836702 1.410143 4.945056 2.453410 0.000000 6.176658 6.889332 6.862259 6.481540 1.464028 8.237263 6.930875 8.768318 8.799404 9.628764 4.295503 9.953252 1.519295 3.850218 3.841873 7.096548 2.552041 2.536278 0.000000 5.874663 6.566974 6.867426 3.446693 8.496290 2.777319 4.361954 1.107476 2.174624 2.186340 5.797527 2.814527 6.828075 6.433038 5.683627 3.311132 6.917366 6.233376 7.760378 0.000000 7.144346 7.568585 8.197812 4.425995 10.162689 3.454130 5.560933 1.109384 2.162805 2.178208 7.290367 2.791634 8.422679 8.070362 7.062918 4.339144 8.602192 7.675142 9.333016 1.778811 0.000000 6.032916 6.197835 6.994513 3.747368 10.731678 2.106377 4.407193 2.188846 1.107915 2.835611 6.806213 4.262597 8.677768 7.769337 6.802480 3.284770 8.656434 7.808155 9.878634 3.095464 2.521135 0.000000 5.272920 5.351117 6.534476 2.402745 9.404703 2.075408 3.929715 2.187153 1.103298 3.538207 5.683841 4.753996 7.288681 6.753932 5.396396 2.537569 7.485013 6.299583 8.420932 2.511733 2.468011 1.789798 0.000000 7.406980 8.033523 8.031632 5.469850 11.225507 3.460301 5.576830 2.180346 2.812653 1.109831 7.977049 2.182500 9.551202 8.585969 8.179883 4.770837 9.360080 8.991930 10.622641 3.098653 2.534917 2.601070 3.807400 0.000000 6.219374 7.129838 6.694756 4.738309 9.743666 2.818858 4.411811 2.184026 2.847467 1.109560 6.660044 2.174979 8.188178 7.083574 7.041980 3.889489 7.848992 7.810267 9.275395 2.535632 3.096128 3.188597 3.859354 1.780424 0.000000 4.332515 4.972350 4.912038 3.247123 9.440944 1.020143 2.512765 2.968985 2.157776 3.054137 5.313020 4.507330 7.486763 6.041753 5.780014 2.095465 7.109224 6.887574 8.820619 3.329551 3.954653 2.449083 2.985510 3.246709 2.484320 0.000000 2.407689 3.459445 2.594045 3.282442 8.157915 2.602178 1.027112 4.874851 4.075303 5.070387 3.704731 6.313593 6.223511 4.277069 4.612966 2.165976 5.561781 5.816711 7.680280 4.786629 5.916122 4.588027 4.495650 5.475199 4.260153 2.338743 0.000000 2.905127 4.312413 2.560426 5.086976 4.770170 5.926334 3.804953 7.503377 7.144932 7.888516 2.173952 8.640554 3.456944 1.094623 3.461828 4.852626 2.197957 3.930777 4.747182 6.833462 8.474358 8.014732 7.213960 8.673628 7.093931 6.036172 4.054384 0.000000 2.955023 2.854516 4.481536 2.530488 5.882222 4.776178 3.644276 6.097836 5.380496 7.248524 2.175355 8.213957 3.463706 3.461130 1.092566 3.452521 3.940991 2.197074 4.731954 5.509357 6.678585 6.260219 4.779812 7.921851 6.986398 5.543087 4.640249 4.346101 0.000000 7.790382 8.772667 8.405857 5.915184 9.519412 4.737275 6.182014 2.831648 4.287154 2.196436 7.651900 1.106087 8.371160 7.903747 7.773502 5.499168 8.258579 8.135150 9.107801 2.623583 3.146236 4.824966 4.953533 3.107622 2.539382 4.784198 6.278721 8.095377 7.831524 0.000000 8.621859 9.579622 9.060333 6.926609 11.060221 5.223499 6.865129 3.535762 4.790118 2.204444 8.807401 1.105290 9.858393 9.071825 9.081121 6.274876 9.599948 9.608179 10.701478 3.828425 3.810767 4.960588 5.679794 2.533184 2.520308 4.974399 6.726932 9.104968 9.083093 1.787448 0.000000 8.779445 9.534600 9.515149 6.529137 11.041847 5.154793 7.071307 2.837855 4.274484 2.197566 8.834326 1.106217 9.720638 9.285248 8.830956 6.165776 9.717146 9.288808 10.488353 3.181214 2.604691 4.467066 4.925397 2.545375 3.102866 5.228582 7.167921 9.520104 8.690454 1.785521 1.787280 0.000000 4.995418 6.155987 5.062382 6.330008 2.292332 7.558649 5.805250 8.539363 8.493651 9.052639 3.410858 9.480838 2.163666 2.185418 3.940995 6.466526 1.092355 3.434899 2.740312 7.629718 9.362563 9.509673 8.411849 10.005205 8.411726 7.852948 6.260313 2.553275 5.033204 8.696591 10.020555 10.255909 0.000000 5.002581 5.210048 6.233941 4.538011 4.153447 6.696519 5.691308 7.352722 7.082389 8.517162 3.396064 9.116891 2.186398 3.933309 2.165272 5.491645 3.447962 1.096610 2.739342 6.492646 7.795663 8.091932 6.455752 9.374385 8.334070 7.480105 6.643827 5.027348 2.524621 8.478181 10.022363 9.516554 4.339151 0.000000 6.634953 7.339069 7.456398 6.424901 2.132290 8.150572 7.142078 8.366122 8.540352 9.268313 4.774590 9.474908 2.158168 4.484371 4.150262 7.110207 3.281184 2.811522 1.112131 7.319956 8.832041 9.636223 8.133729 10.286942 9.022842 8.789701 7.929888 5.415945 4.916561 8.593675 10.263007 9.924159 3.524178 2.737923 0.000000 6.610426 7.104916 7.350496 6.978649 2.132368 8.908600 7.550836 9.529995 9.453287 10.483047 4.771354 10.872213 2.157666 4.470172 4.158165 7.699392 3.265077 2.824867 1.112254 8.552838 10.051992 10.510815 8.978158 11.445409 10.160482 9.540772 8.344789 5.389785 4.937287 10.059182 11.660393 11.368069 3.498306 2.767839 1.796901 0.000000 7.769165 8.644906 8.157513 8.317128 0.988417 9.860202 8.500839 10.260815 10.458969 10.948774 5.932468 11.082085 3.292100 5.117684 5.745961 8.795752 3.705624 4.524493 2.025815 9.208103 10.846188 11.551608 10.187208 11.994604 10.535577 10.340259 9.123504 5.745250 6.701945 10.137894 11.721951 11.657037 3.234726 4.751490 2.417232 2.402416 0.000000 0.3896505 0.1635892 0.1319703 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= 220 222 222 222 222 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59792 LenC2= 9962 LenP2D= 30587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.13D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1274.35675652811 -1274.00627007547 0.350486452633 -1274.78326299265 -0.776992917172 -1274.77267294920 0.010590043450 -1275.00518479274 -0.232511843542 -1275.10903862716 -0.103853834425 -1275.11269931211 -0.003660684946 -1275.11369865220 -0.000999340094 -1275.11380168649 -0.000103034283 -1275.11380569587 -0.000004009388 -1275.11386433123 -0.000058635358 -1275.11386450639 -0.000000175155 -1275.11386462486 -0.000000118474 -1275.11386475432 -0.000000129458 -1275.11386477191 -0.000000017586 -1275.11386477284 -0.000000000939 -1275.11386477298 -0.000000000139 -1275.11386477300 -0.000000000020 -1275.11386477305 -0.000000000043 -1275.11386477 19 1.272153789866e+03 -6.252396024283e+03 2.076324675766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24091338e-02 -2.45937153e+00 1.25174470e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013777504 -0.111879060 -0.008419754 -0.016210929 0.078856664 -0.150570924 0.048598345 0.090988366 0.146292486 0.005882962 -0.004257285 -0.045048812 -0.027832953 -0.016618912 0.008092134 0.017251621 0.015688167 0.016237554 -0.053119045 -0.017718825 0.026097055 -0.000632681 -0.001939989 0.002925183 -0.007874176 -0.003171778 -0.010704779 -0.000532515 -0.001135785 -0.004031872 0.014665976 -0.023075620 -0.003836507 0.000450860 -0.004701617 0.003792297 0.009444670 -0.009929226 -0.002433549 0.003756792 -0.001739138 0.018602743 -0.005063730 -0.002728135 -0.019399003 -0.003243488 0.001512015 0.032386747 0.001143205 0.002008532 0.007535210 -0.001787809 0.000828966 -0.006179191 0.016058877 0.009869968 -0.004571987 0.004761954 0.000230059 -0.004220937 -0.005682250 -0.003183166 -0.004384727 -0.007942269 0.000277169 0.002164207 0.000445825 0.004073966 -0.004706958 -0.007072752 0.002875791 0.004975611 0.005670728 0.004109602 0.003780741 -0.001593144 -0.000994520 0.004047566 0.005421843 0.003397614 -0.002074539 -0.001272944 0.006650061 0.003934415 -0.004886995 0.006052198 -0.002502399 0.005386864 -0.002305289 -0.003831563 0.000647550 -0.005978997 0.005157690 -0.005067237 -0.003387171 -0.003987154 0.003430165 -0.003037490 0.003663771 0.001236939 -0.003374133 -0.004383332 0.004868572 0.005197174 -0.010423891 0.009165556 0.006156322 0.006394208 0.005303115 -0.017616497 -0.000367741 0.150570924 0.027957572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1275.19449727710 -1275.19452687423 -0.000029597131 -1275.19464004997 -0.000113175744 -1275.19462762938 0.000012420597 -1275.19464099331 -0.000013363937 -1275.19464113441 -0.000000141094 -1275.19464139479 -0.000000260382 -1275.19464141739 -0.000000022601 -1275.19464141989 -0.000000002499 -1275.19464142000 -0.000000000107 -1275.19464142000 -0.000000000004 -1275.19464142 11 1.269959573319e+03 -6.118936929591e+03 2.011491440807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.312767 -18.779639 -18.769175 -18.765642 -18.735920 -14.042713 -14.032733 -10.038407 -9.969705 -9.959363 -9.937159 -9.936770 -9.931713 -9.929774 -9.925895 -9.919450 -9.901528 -9.898700 -9.888429 -7.902739 -5.922334 -5.921602 -5.919728 -0.986571 -0.960870 -0.947804 -0.885360 -0.858215 -0.823775 -0.805679 -0.731770 -0.721868 -0.697848 -0.672158 -0.656309 -0.616026 -0.586467 -0.573643 -0.560480 -0.535758 -0.528107 -0.521873 -0.494893 -0.479222 -0.461362 -0.439563 -0.427174 -0.424132 -0.421161 -0.408637 -0.406766 -0.400917 -0.395923 -0.389711 -0.382557 -0.371287 -0.359734 -0.345176 -0.344498 -0.340652 -0.326096 -0.324998 -0.308617 -0.297772 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0.854653 0.866642 0.875047 0.897506 0.903321 0.927507 0.931652 0.946175 0.951404 0.974336 0.980303 0.996587 1.007860 1.010984 1.041929 1.045389 1.048437 1.057346 1.078562 1.078939 1.102239 1.112144 1.129334 1.167314 1.194018 1.198221 1.212706 1.222786 1.280791 1.311231 1.351784 1.369981 1.414770 1.450879 1.462455 1.584495 1.644597 1.699988 5.055047 5.085785 5.134564 7.383919 22.277048 22.346192 22.484952 22.510140 22.559936 22.561898 22.580597 22.628448 22.635750 22.654464 22.701374 22.766132 31.436787 31.492305 41.427601 41.452893 41.464231 41.553296 191.624313 121.098493 29.119073 29.118311 29.118736 29.117724 22.045319 22.046326 15.961081 15.959091 15.953292 15.955422 15.959003 15.954432 15.954379 15.954745 15.954571 15.959151 15.957961 15.957748 18.408886 17.471976 17.476438 17.478029 2.496584 2.466163 2.543518 2.845126 2.198824 2.087342 1.544138 1.760262 1.419833 1.631161 1.891230 1.722155 2.022327 1.702342 1.477299 1.588084 1.667967 1.448612 1.376770 1.436394 1.600676 1.878374 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74105 1.22736 0.97807 1.00478 1.14674 0.57977 1.79546 1.79728 1.79731 0.21041 0.20900 0.20747 0.66920 0.70363 0.72024 0.49737 0.45579 0.25764 1.13288 0.85886 0.98371 1.01727 1.21427 1.03883 1.00411 0.47725 0.38374 0.37475 1.13286 0.85889 0.97914 1.01418 1.21128 1.21432 0.83999 0.50119 0.49142 0.30610 1.13250 0.85923 0.96975 0.86095 1.22410 1.11068 1.05318 0.40560 0.41434 0.27234 1.13234 0.85951 0.94365 0.91570 1.15787 1.19119 1.09037 0.37422 0.40635 0.40584 1.15913 0.83125 0.82154 0.69590 0.96358 1.15707 0.99697 0.12789 0.43844 0.18998 1.15938 0.83093 0.82170 0.82711 0.93751 1.12152 0.98159 0.30509 0.46034 0.23249 1.17432 0.81425 0.72730 0.60420 0.91567 0.85869 0.87987 0.17554 0.06508 0.11044 1.17433 0.81426 0.73184 0.64150 0.88893 0.86851 0.87360 0.15816 0.08630 0.15135 1.17431 0.81432 0.72536 0.60010 0.90240 0.86868 0.87886 0.16974 0.09249 0.12617 1.17446 0.81389 0.75330 0.57141 0.82157 0.80682 0.94190 0.12520 0.08248 -0.03592 1.17426 0.81437 0.72509 0.68690 0.91865 0.86354 0.91812 0.22628 0.13140 0.22535 1.17443 0.81401 0.76242 0.39453 0.82923 0.82424 0.92133 0.02424 0.03753 -0.18190 1.17439 0.81403 0.75484 0.54967 0.82802 0.83367 0.95171 0.08149 0.09137 0.17526 1.17440 0.81402 0.76067 0.52948 0.85405 0.83577 0.92013 0.11811 0.11259 0.06182 1.17451 0.81455 0.79717 0.09797 0.84827 0.79082 0.84879 0.04393 0.13121 0.05142 1.17438 0.81404 0.75261 0.56856 0.85010 0.83555 0.92763 0.17247 0.14112 0.12562 1.17437 0.81406 0.74975 0.56499 0.84207 0.84198 0.93415 0.12048 0.15728 0.17578 1.17437 0.81421 0.74060 0.66298 0.88761 0.91408 0.79907 0.15199 0.16662 0.10482 0.51148 0.27349 0.51171 0.29284 0.51385 0.27511 0.50780 0.23003 0.51378 0.29296 0.51486 0.29409 0.49726 0.20883 0.48220 0.18145 0.50627 0.20369 0.50370 0.18986 0.51039 0.27530 0.51107 0.27181 0.51043 0.27911 0.50855 0.19281 0.51407 0.24510 0.51156 0.27383 0.51126 0.27350 0.48758 0.15252 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.001430 -0.485661 -0.549372 -0.302654 -0.477056 -0.381734 -0.677650 -0.325360 -0.388784 -0.352421 -0.055116 -0.683954 0.399951 -0.254445 -0.181034 0.401370 -0.362072 -0.374915 -0.416363 0.215021 0.195452 0.211033 0.262167 0.193259 0.191050 0.293913 0.336344 0.290037 0.306432 0.214316 0.217121 0.210462 0.298647 0.240834 0.214607 0.215244 0.359898 0.00000 -3.64226699e-01 -2.60211799e+00 -1.83741434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9258 -6.6139 -0.4670 6.6947 -84.2982 -132.7929 -120.2182 -17.5913 -16.4072 4.7538 28.1382 -20.3565 -7.7818 -17.5913 -16.4072 4.7538 24.2478 -99.2474 -63.1140 22.4198 -87.8225 -53.3148 -5.1709 -20.9358 -37.9581 6.9297 -6453.2475 -2799.4507 -883.6661 -754.4123 -82.6992 -460.9791 -93.4921 92.9692 -136.5891 -1367.8606 -1307.9161 -646.0396 102.3363 -37.6613 -112.5290 0 -1275.1946414 8.351E-9 1.647E-5 20.92008,-15.1345278,-5.7855521,-13.0786934,-12.1983686,3.5343586 C01 [X(C12H18N2O4S1)] -0.3642267 -2.602118 -0.1837414 @ 0.000060870 0.000003144 0.000078488 -0.000005778 0.000013912 -0.000018141 -0.000016888 -0.000022899 -0.000068943 0.000010127 -0.000002621 -0.000018897 -0.000022840 0.000001741 -0.000039807 0.000005901 -0.000005494 -0.000002989 -0.000045491 -0.000024535 0.000007108 -0.000007809 -0.000011491 -0.000004155 0.000009212 0.000005140 0.000002230 -0.000009004 0.000007220 -0.000008501 -0.000011358 0.000024535 0.000025353 0.000004726 -0.000010867 0.000004666 0.000010630 0.000005455 0.000021736 -0.000009742 0.000001393 -0.000002435 0.000008053 -0.000012037 -0.000012423 0.000000610 0.000016414 0.000025357 0.000002246 -0.000007699 -0.000010809 -0.000012314 0.000013974 -0.000006234 0.000027729 -0.000016629 0.000048010 0.000002988 0.000003105 -0.000001512 0.000001236 0.000002417 -0.000001104 -0.000005662 0.000003053 -0.000003181 -0.000001432 0.000000179 0.000000484 0.000001985 -0.000002269 0.000001638 0.000004642 0.000000070 -0.000000737 -0.000003589 -0.000000872 0.000000279 0.000003994 -0.000000971 0.000000688 0.000000020 -0.000001931 0.000003388 -0.000004825 0.000005860 0.000003098 0.000001724 0.000002180 -0.000003871 -0.000005053 -0.000002153 -0.000006044 0.000002229 -0.000003601 -0.000008424 0.000001717 0.000001520 0.000002539 0.000002935 0.000000775 0.000000831 -0.000006692 0.000002459 -0.000008071 -0.000001064 0.000004045 -0.000007722 0.000005964 0.000007475 0.000008108 268.20439999999985 AuxInfo=1/0/N:12,10,8,17,18,14,15,9,19,13,11,16,6,7,5,4,2,3,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:37SO1O1O1ONNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6s8;s8;s1;s10;;s11;s11;s4s6s7;s13s14;s13s15;s5s13;s8;s8;s9;s9;s10;s10;s6;s7;s14;s15;s12;s12;s12;s17;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000003656 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H18N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.20439999999985 0 1 AuxInfo=1/0/N:12,10,8,17,18,14,15,9,19,13,11,16,6,7,5,4,2,3,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:37SO1O1O1ONNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6s8;s8;s1;s10;;s11;s11;s4s6s7;s13s14;s13s15;s5s13;s8;s8;s9;s9;s10;s10;s6;s7;s14;s15;s12;s12;s12;s17;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22162.inp" -scrdir="/scratch/" chk=000003656-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 000003656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000059 0.078578 0.028392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.242284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.2912733577 234 540 234 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:12,10,8,17,18,14,15,9,19,13,11,16,6,7,5,4,2,3,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:37SO1O1O1ONNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6s8;s8;s1;s10;;s11;s11;s4s6s7;s13s14;s13s15;s5s13;s8;s8;s9;s9;s10;s10;s6;s7;s14;s15;s12;s12;s12;s17;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615512 0.000000 1.628019 2.821460 0.000000 3.114795 3.295648 4.576209 0.000000 6.796898 7.715105 7.172389 7.465691 0.000000 4.080024 4.576984 4.978453 2.345284 8.982249 0.000000 1.849171 2.852745 2.664410 2.340824 7.546048 2.350644 0.000000 6.233753 6.797528 7.189974 3.769313 9.522565 2.529891 4.578524 0.000000 5.343703 5.649952 6.391224 2.869135 9.649991 1.475211 3.732890 1.546406 0.000000 6.867496 7.625943 7.525721 4.914265 10.199852 3.131214 5.074243 1.545972 2.593712 0.000000 1.882377 2.871545 2.862590 3.340957 4.974406 4.870510 2.955802 6.454463 5.897457 7.224583 0.000000 8.026537 8.903883 8.638405 6.065563 10.423223 4.557663 6.300018 2.570889 3.964750 1.544117 8.124802 0.000000 4.657613 5.423961 5.391623 5.190598 2.423900 6.931946 5.469465 7.761783 7.627782 8.611768 2.776341 9.118114 0.000000 2.810474 4.049002 3.070500 4.533073 4.129816 5.749496 3.767945 7.178709 6.831340 7.756453 1.402645 8.491165 2.453584 0.000000 2.837953 3.220520 4.138244 3.085061 4.882835 5.117046 3.685549 6.393865 5.852273 7.411851 1.403862 8.268112 2.461442 2.481853 0.000000 2.855862 3.373215 4.011577 1.267629 7.895851 1.388562 1.410264 3.463435 2.495020 4.275819 3.552329 5.551486 5.729227 4.561573 3.777860 0.000000 4.128250 5.201052 4.471595 5.331654 2.718204 6.730535 4.987251 7.799238 7.642610 8.438062 2.407412 8.982060 1.415036 1.413054 2.848917 5.563947 0.000000 4.140200 4.586345 5.248303 4.181080 3.752853 6.202029 4.921111 7.090487 6.789609 8.124789 2.399211 8.773402 1.419351 2.836703 1.410144 4.945055 2.453409 0.000000 6.176658 6.889332 6.862258 6.481540 1.464027 8.237263 6.930876 8.768318 8.799404 9.628763 4.295503 9.953252 1.519295 3.850218 3.841873 7.096547 2.552040 2.536278 0.000000 5.874662 6.566974 6.867426 3.446693 8.496290 2.777319 4.361954 1.107476 2.174624 2.186339 5.797527 2.814528 6.828075 6.433038 5.683627 3.311132 6.917366 6.233376 7.760378 0.000000 7.144346 7.568585 8.197812 4.425995 10.162689 3.454130 5.560933 1.109383 2.162806 2.178208 7.290367 2.791634 8.422679 8.070362 7.062918 4.339144 8.602192 7.675142 9.333016 1.778811 0.000000 6.032915 6.197836 6.994513 3.747369 10.731679 2.106377 4.407193 2.188847 1.107916 2.835611 6.806214 4.262598 8.677768 7.769338 6.802480 3.284771 8.656435 7.808155 9.878635 3.095464 2.521136 0.000000 5.272919 5.351117 6.534476 2.402745 9.404703 2.075407 3.929714 2.187153 1.103297 3.538206 5.683841 4.753997 7.288681 6.753933 5.396396 2.537569 7.485013 6.299583 8.420932 2.511733 2.468011 1.789798 0.000000 7.406980 8.033524 8.031632 5.469851 11.225508 3.460302 5.576830 2.180347 2.812654 1.109831 7.977050 2.182500 9.551202 8.585970 8.179883 4.770839 9.360081 8.991931 10.622641 3.098654 2.534917 2.601071 3.807400 0.000000 6.219373 7.129838 6.694755 4.738309 9.743666 2.818858 4.411811 2.184026 2.847467 1.109560 6.660044 2.174980 8.188178 7.083574 7.041979 3.889490 7.848992 7.810267 9.275395 2.535632 3.096128 3.188597 3.859354 1.780424 0.000000 4.332515 4.972351 4.912039 3.247124 9.440945 1.020143 2.512766 2.968985 2.157775 3.054136 5.313021 4.507330 7.486763 6.041754 5.780013 2.095466 7.109224 6.887575 8.820619 3.329551 3.954653 2.449082 2.985509 3.246709 2.484320 0.000000 2.407689 3.459445 2.594045 3.282442 8.157916 2.602178 1.027111 4.874851 4.075302 5.070387 3.704731 6.313594 6.223511 4.277070 4.612965 2.165977 5.561782 5.816711 7.680280 4.786629 5.916122 4.588026 4.495650 5.475199 4.260153 2.338743 0.000000 2.905127 4.312413 2.560426 5.086976 4.770171 5.926335 3.804954 7.503378 7.144932 7.888516 2.173952 8.640555 3.456944 1.094622 3.461828 4.852626 2.197957 3.930777 4.747182 6.833463 8.474359 8.014732 7.213960 8.673629 7.093931 6.036173 4.054384 0.000000 2.955022 2.854516 4.481536 2.530487 5.882222 4.776178 3.644276 6.097836 5.380496 7.248523 2.175355 8.213957 3.463706 3.461130 1.092566 3.452520 3.940991 2.197074 4.731954 5.509356 6.678585 6.260219 4.779812 7.921851 6.986397 5.543087 4.640249 4.346101 0.000000 7.790382 8.772667 8.405858 5.915184 9.519413 4.737276 6.182014 2.831648 4.287154 2.196436 7.651901 1.106087 8.371160 7.903747 7.773502 5.499169 8.258580 8.135150 9.107801 2.623584 3.146236 4.824966 4.953533 3.107622 2.539382 4.784198 6.278722 8.095378 7.831524 0.000000 8.621859 9.579622 9.060332 6.926609 11.060222 5.223498 6.865129 3.535762 4.790119 2.204445 8.807402 1.105290 9.858392 9.071826 9.081120 6.274876 9.599949 9.608179 10.701478 3.828425 3.810767 4.960588 5.679794 2.533183 2.520308 4.974399 6.726932 9.104968 9.083093 1.787448 0.000000 8.779445 9.534600 9.515149 6.529137 11.041848 5.154793 7.071307 2.837855 4.274484 2.197566 8.834326 1.106218 9.720638 9.285249 8.830956 6.165776 9.717147 9.288808 10.488353 3.181214 2.604690 4.467066 4.925397 2.545374 3.102866 5.228581 7.167921 9.520105 8.690454 1.785522 1.787281 0.000000 4.995418 6.155987 5.062382 6.330008 2.292332 7.558649 5.805250 8.539363 8.493650 9.052639 3.410858 9.480838 2.163666 2.185418 3.940996 6.466526 1.092355 3.434899 2.740312 7.629718 9.362563 9.509673 8.411849 10.005205 8.411725 7.852949 6.260314 2.553276 5.033204 8.696591 10.020554 10.255909 0.000000 5.002580 5.210048 6.233940 4.538010 4.153446 6.696519 5.691308 7.352723 7.082389 8.517162 3.396064 9.116891 2.186398 3.933309 2.165272 5.491644 3.447962 1.096610 2.739342 6.492646 7.795663 8.091932 6.455752 9.374385 8.334070 7.480106 6.643827 5.027348 2.524621 8.478181 10.022362 9.516554 4.339151 0.000000 6.634952 7.339069 7.456398 6.424900 2.132290 8.150572 7.142078 8.366122 8.540351 9.268313 4.774590 9.474908 2.158168 4.484371 4.150262 7.110207 3.281184 2.811521 1.112131 7.319956 8.832040 9.636223 8.133729 10.286942 9.022841 8.789701 7.929888 5.415945 4.916561 8.593675 10.263007 9.924159 3.524178 2.737923 0.000000 6.610426 7.104916 7.350496 6.978649 2.132368 8.908601 7.550836 9.529995 9.453287 10.483047 4.771354 10.872213 2.157666 4.470172 4.158166 7.699392 3.265077 2.824867 1.112254 8.552838 10.051992 10.510815 8.978159 11.445410 10.160483 9.540772 8.344789 5.389785 4.937287 10.059183 11.660394 11.368070 3.498306 2.767839 1.796901 0.000000 7.769165 8.644906 8.157513 8.317128 0.988416 9.860203 8.500840 10.260815 10.458969 10.948774 5.932468 11.082085 3.292100 5.117684 5.745962 8.795752 3.705624 4.524493 2.025814 9.208103 10.846187 11.551608 10.187208 11.994604 10.535577 10.340259 9.123504 5.745250 6.701945 10.137894 11.721951 11.657037 3.234726 4.751490 2.417232 2.402416 0.000000 C12H18N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:12,10,8,17,18,14,15,9,19,13,11,16,6,7,5,4,2,3,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:37SO1O1O1ONNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6s8;s8;s1;s10;;s11;s11;s4s6s7;s13s14;s13s15;s5s13;s8;s8;s9;s9;s10;s10;s6;s7;s14;s15;s12;s12;s12;s17;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3896505 0.1635892 0.1319703 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59792 LenC2= 9962 LenP2D= 30587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.13D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1274.41629570015 -1273.67413004215 0.742165658001 -1274.67114698412 -0.997016941968 -1274.59264480319 0.078502180931 -1274.97974901002 -0.387104206829 -1275.12159952415 -0.141850514132 -1275.18669911077 -0.065099586625 -1275.19265916651 -0.005960055735 -1275.19407099101 -0.001411824500 -1275.19438777569 -0.000316784682 -1275.19439656984 -0.000008794149 -1275.19439823957 -0.000001669726 -1275.19458028735 -0.000182047787 -1275.19458040858 -0.000000121227 -1275.19458034643 0.000000062151 -1275.19458061276 -0.000000266328 -1275.19458069372 -0.000000080964 -1275.19458069911 -0.000000005388 -1275.19458069931 -0.000000000202 -1275.19458069936 -0.000000000051 -1275.19458069941 -0.000000000043 -1275.19458069941 -0.000000000005 -1275.19458070 22 1.269959792082e+03 -6.118936929591e+03 2.011491283452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501100. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.48D+02 5.21D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.46D+02 2.57D+00. 111 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.95D-01 1.53D-01. 111 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.21D-04 1.88D-03. 74 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 6.05D-08 1.98D-05. 10 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 4.04D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.05D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.91D-15 Solved reduced A of dimension 531 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.133 -25.587 177.126 -3.287 -10.607 166.365 317.177 -52.760 307.676 -8.244 -23.893 399.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2528S 2017-04-12T10:28:09.000+02:00 -88.31276 -18.77964 -18.76917 -18.76563 -18.73591 -14.04270 -14.03272 -10.03839 -9.96970 -9.95937 -9.93717 -9.93676 -9.93173 -9.92979 -9.92591 -9.91947 -9.90153 -9.89870 -9.88843 -7.90274 -5.92233 -5.92160 -5.91972 -0.98657 -0.96087 -0.94781 -0.88536 -0.85821 -0.82377 -0.80569 -0.73178 -0.72187 -0.69786 -0.67216 -0.65631 -0.61603 -0.58647 -0.57365 -0.56048 -0.53576 -0.52811 -0.52187 -0.49490 -0.47923 -0.46136 -0.43956 -0.42718 -0.42413 -0.42117 -0.40864 -0.40677 -0.40091 -0.39593 -0.38972 -0.38255 -0.37128 -0.35973 -0.34518 -0.34450 -0.34066 -0.32610 -0.32500 -0.30861 -0.29778 -0.29138 -0.29011 -0.26767 -0.25560 -0.25327 -0.24710 -0.24510 -0.23981 -0.23511 -0.23017 -0.22111 -0.21748 -0.09269 -0.07491 -0.05450 -0.02472 -0.01109 0.00649 0.02012 0.02712 0.03736 0.07851 0.08108 0.08202 0.08388 0.09613 0.10112 0.11688 0.11863 0.12377 0.13379 0.14324 0.14422 0.14830 0.15027 0.16085 0.16474 0.17273 0.18148 0.18973 0.19173 0.19433 0.19644 0.20929 0.21041 0.21901 0.22230 0.24548 0.24823 0.25672 0.26618 0.27089 0.27809 0.28434 0.28930 0.29311 0.29892 0.30366 0.31428 0.32623 0.33511 0.33847 0.34472 0.34967 0.35737 0.36129 0.36718 0.38052 0.38479 0.38546 0.39336 0.40062 0.40493 0.41351 0.41531 0.42599 0.43069 0.45246 0.45834 0.46670 0.47980 0.48609 0.48860 0.50051 0.51683 0.52524 0.55655 0.56876 0.59208 0.60680 0.60930 0.61120 0.62939 0.63873 0.64677 0.66004 0.67238 0.69700 0.71723 0.72258 0.73987 0.74574 0.77075 0.77621 0.78753 0.79581 0.81175 0.83599 0.85244 0.85465 0.86665 0.87506 0.89752 0.90331 0.92749 0.93165 0.94618 0.95143 0.97435 0.98031 0.99659 1.00785 1.01100 1.04194 1.04535 1.04843 1.05734 1.07856 1.07893 1.10222 1.11214 1.12934 1.16732 1.19402 1.19821 1.21270 1.22279 1.28078 1.31124 1.35181 1.36999 1.41480 1.45089 1.46248 1.58455 1.64459 1.70004 5.05505 5.08580 5.13456 7.38393 22.27704 22.34621 22.48495 22.51014 22.55992 22.56190 22.58060 22.62844 22.63575 22.65446 22.70136 22.76612 31.43680 31.49232 41.42761 41.45290 41.46423 41.55330 191.62432 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.001841 -0.485751 -0.549451 -0.302717 -0.476998 -0.381728 -0.677828 -0.325285 -0.388843 -0.352445 -0.055313 -0.683976 0.399829 -0.254260 -0.181079 0.401553 -0.362138 -0.374814 -0.416354 0.215005 0.195443 0.211026 0.262183 0.193270 0.191052 0.293886 0.336336 0.289979 0.306430 0.214316 0.217128 0.210471 0.298702 0.240817 0.214592 0.215227 0.359894 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 S O O O O N N C C C C C C C C C C C C 1.001841 -0.485751 -0.549451 -0.302717 -0.117104 -0.087842 -0.341491 0.085162 0.084366 0.031877 -0.055313 -0.042060 0.399829 0.035719 0.125351 0.401553 -0.063437 -0.133997 0.013465 0.00000 5.11472941e-01 2.58126774e+00 1.18433605e-01 2.14132889e+02 -2.55870291e+01 1.77126097e+02 -3.28702970e+00 -1.06071838e+01 1.66365095e+02 -8.9687 -4.5063 -3.2028 -0.6327 -0.0016 -0.0007 0.0012 19.1428 37.5258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0568 19.0377 37.5127 46.6621 55.3663 65.4677 73.6216 87.4450 112.5058 117.4928 123.7707 161.6892 194.8659 212.6736 225.4334 233.5713 240.0950 243.5020 265.4117 281.2507 293.7765 314.2778 350.7390 366.7386 402.1122 406.3608 431.7236 471.3143 489.3712 510.9004 521.4715 604.4399 617.8724 653.2726 692.3972 703.9565 710.7232 741.7075 774.6428 811.5149 816.2736 822.7223 848.0319 857.4761 913.3652 947.3866 957.1201 974.1591 990.6064 991.4719 996.3579 997.3516 1021.6843 1049.6708 1051.3216 1102.2455 1116.1091 1118.7574 1135.5665 1142.9575 1175.6240 1186.3789 1205.8383 1225.7846 1227.9381 1260.0489 1288.4092 1298.3997 1308.3355 1325.8276 1351.5631 1366.1809 1377.8159 1391.3388 1391.5759 1414.3981 1453.7386 1456.6855 1466.6295 1472.7037 1473.4061 1478.5000 1483.7460 1486.6467 1595.2454 1599.3729 1616.4298 2928.1391 2959.1549 2971.8098 2975.4047 2978.2865 2990.3148 3004.2262 3044.6017 3072.2443 3075.5202 3079.7967 3131.2828 3158.5054 3186.2442 3188.7764 3493.2410 3562.9274 3594.1081 3.8294 4.5726 4.3720 4.2189 4.4266 2.5759 2.8542 3.1595 5.3599 4.6130 5.7681 3.8932 7.6149 5.6223 5.0057 1.5282 1.1811 2.7932 5.7230 1.8907 2.8860 1.7858 7.4324 2.8388 6.5913 3.0898 4.7996 5.3403 1.6849 2.6929 2.0592 5.1245 7.0559 4.5519 4.3777 3.6344 4.8366 1.2757 4.5537 2.0504 2.4621 2.1628 1.8919 1.2594 1.7112 1.3562 7.8568 1.8547 3.2281 1.7421 2.9676 5.9880 1.7145 2.3614 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