Gaussian 09 GINC-KIMIK2073 CBGUSER 000022083 EM64L-G09RevD.01 25-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 283.2632609999999 0 1 AuxInfo=1/0/N:16,11,12,13,14,15,10,8,9,7,5,6,4,3,1,2/E:(2,3,4,5)(8,9)(11,12)/CRV:10.1,13.4,14.1,16.3/rA:37SS3S1P4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s2;s5;s6;s1s2;s8;s8;s9;s9;s2;s15;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18782.inp" -scrdir="/scratch/" chk=000022083.chk nprocshared=4 mem=3GB #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 000022083 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 32 32 31 16 16 16 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 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 1 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 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 1 1 2 2 2 3 4 4 5 6 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 10 7 10 15 4 5 6 8 9 11 12 17 13 14 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 33 34 35 36 37 2.1275 1.8085 1.5004 1.8168 1.8095 1.9622 1.6353 1.6353 1.4177 1.4178 1.5212 1.5211 1.0949 1.5211 1.5211 1.0949 1.0934 1.093 1.0942 1.0953 1.0955 1.0976 1.0916 1.0933 1.0942 1.0953 1.0956 1.0972 1.0934 1.0947 1.5149 1.0945 1.0945 1.0952 1.0951 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 7 7 10 1 1 1 3 3 5 4 4 5 5 5 11 11 12 6 6 6 13 13 14 1 1 1 2 2 19 8 8 8 21 21 22 8 8 8 24 24 25 9 9 9 27 27 28 9 9 9 30 30 31 2 2 2 16 16 33 15 15 15 35 35 36 1 2 2 2 4 4 4 4 4 4 5 6 8 8 8 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 16 16 16 16 16 16 10 10 15 15 3 5 6 5 6 6 8 9 11 12 17 12 17 17 13 14 18 14 18 18 2 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 105.1641 107.7058 107.3311 95.6796 118.5536 106.7383 106.9804 112.2454 112.3074 97.8749 120.3927 120.4411 109.226 109.2172 109.2898 111.8754 107.6532 109.5375 109.225 109.2142 109.4331 111.8773 107.4711 109.5811 111.8757 109.3852 108.9606 108.9683 108.3859 109.2254 111.5122 110.3682 110.832 108.5681 108.7547 106.6521 109.4374 111.6367 112.4105 104.2317 106.4123 112.2169 111.5174 110.3489 110.835 108.5913 108.7277 106.6677 109.7429 111.9547 112.6481 104.2712 106.7951 110.9568 111.6238 108.7011 108.2266 110.0319 109.6729 108.5114 111.2896 111.2218 110.3012 107.8099 108.0154 108.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 7 7 7 15 15 15 7 7 7 10 10 10 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 6 6 6 14 14 14 18 18 18 6 6 6 13 13 13 18 18 18 2 2 2 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 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 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 4 4 4 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 5 6 2 19 20 1 19 20 1 19 20 16 33 34 16 33 34 8 8 8 9 9 9 11 12 17 13 14 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 68.17 -163.971 -60.0002 -179.2759 59.8874 -59.4524 -70.8424 50.2359 168.9975 178.9147 -60.0069 58.7546 69.4317 -52.1153 -169.7844 179.9925 58.4455 -59.2236 -69.5406 61.9329 -179.9953 -170.2607 58.0203 -60.0037 -177.3604 59.9936 -59.8229 -177.3509 60.0034 -59.951 178.6868 57.927 -59.9983 -60.2716 178.9687 61.0433 60.1232 -60.6366 -178.5619 164.5127 -80.6247 46.5026 43.466 158.3286 -74.5442 -75.8236 39.039 166.1662 178.2653 57.4859 -60.4485 -60.6963 178.5243 60.5899 59.6349 -61.1445 -179.0789 161.2043 -83.5146 42.3623 40.1595 155.4407 -78.6824 -78.9325 36.3486 162.2255 -60.8118 59.4172 179.3163 59.9616 -179.8093 -59.9103 179.2521 -60.5189 59.3802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 222 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= 55673 LenC2= 10062 LenP2D= 28993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.67D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 85 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00133 0.00187 0.00216 0.00324 0.00332 0.00366 0.00475 0.00507 0.00623 0.00778 0.01164 0.01677 0.03979 0.04260 0.04636 0.04944 0.05291 0.05314 0.05356 0.05505 0.05623 0.05632 0.05670 0.05734 0.05760 0.05779 0.05812 0.05934 0.06214 0.07115 0.07532 0.07984 0.08185 0.08721 0.10207 0.11271 0.11527 0.12010 0.12262 0.13565 0.14087 0.15040 0.15258 0.15627 0.15767 0.15805 0.15914 0.15968 0.16013 0.16029 0.16071 0.16095 0.16120 0.16205 0.16430 0.16601 0.16808 0.16905 0.17581 0.17970 0.18542 0.19763 0.21205 0.21677 0.22227 0.23532 0.23979 0.24749 0.25314 0.26719 0.28823 0.30387 0.30864 0.30978 0.31362 0.32806 0.33455 0.33914 0.34007 0.34116 0.34159 0.34200 0.34221 0.34238 0.34270 0.34293 0.34306 0.34328 0.34349 0.34373 0.34398 0.34486 0.34565 0.34609 0.34800 0.34840 0.36076 0.36956 0.38050 0.40629 0.42155 0.44023 0.46980 0.61239 RFO step: Lambda=-2.41649446D-07. 1 2 3 0.00302652 0.00000308 0.00000000 0.00000162 0.00000016 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 4.38171 3.50355 3.16304 3.72240 3.72430 3.93758 3.27005 3.24659 2.86718 2.86688 2.89419 2.89532 2.09596 2.89118 2.89730 2.09606 2.08205 2.08148 2.08918 2.08467 2.08659 2.08949 2.08449 2.08624 2.08885 2.08346 2.08597 2.09006 2.08463 2.08586 2.88416 2.08562 2.08277 2.09017 2.08675 2.08884 1.68840 1.82220 1.80992 1.64737 2.01478 1.85013 1.70557 2.02315 2.07379 1.75082 2.08840 2.09422 1.84343 1.87999 1.88523 1.99450 1.92154 1.93351 1.81516 1.91146 1.87065 1.99167 1.93120 1.93612 1.96906 1.87586 1.93996 1.81473 1.87767 1.98472 1.91614 1.93588 1.92541 1.89485 1.89083 1.89985 1.91612 1.94249 1.92507 1.88796 1.89421 1.89693 1.91532 1.93526 1.92471 1.89871 1.89342 1.89567 1.91435 1.94229 1.92586 1.89711 1.89443 1.88884 1.87961 1.83395 1.82965 1.96161 2.01214 1.93210 1.91224 1.95472 1.92272 1.89182 1.89230 1.88870 -0.12724 2.13800 -2.34553 -1.34588 2.94711 0.76498 -1.53238 0.49460 2.60483 2.91185 -1.34436 0.76588 0.83478 -1.25967 2.98589 2.68470 0.59024 -1.44738 -1.38341 0.87698 3.13345 2.93695 0.76044 -1.46288 -2.26911 1.87583 -0.21344 -2.65755 1.49018 -0.61155 -3.11199 1.07706 -1.02942 -1.04883 3.14022 1.03375 1.14006 -0.95408 -3.06055 3.11937 -1.07409 1.03284 1.07713 -3.11632 -1.00940 -1.10544 0.98429 3.09122 -3.13790 1.04727 -1.05308 -1.05630 3.12888 1.02853 1.14182 -0.95619 -3.05655 -3.13860 -1.03873 1.05841 1.11829 -3.06502 -0.96788 -1.07724 1.02264 3.11978 -0.87708 1.22277 -2.95737 1.13461 -3.04872 -0.94568 -2.91225 -0.81240 1.29065 0.00004 0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00006 0.00000 0.00014 -0.00002 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00004 -0.00003 -0.00004 0.00008 0.00003 0.00003 -0.00003 -0.00006 0.00009 -0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00008 0.00003 0.00005 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00006 0.00000 -0.00003 -0.00003 -0.00004 -0.00001 -0.00004 0.00001 0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00001 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00011 0.00019 -0.00005 -0.00008 -0.00002 0.00009 -0.00002 -0.00010 0.00002 -0.00003 0.00004 -0.00001 0.00011 0.00000 -0.00002 0.00004 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-0.00056 -0.00054 -0.00046 -0.00054 -0.00050 -0.00042 -0.00051 -0.00010 -0.00001 -0.00018 -0.00017 -0.00008 -0.00025 -0.00003 0.00006 -0.00011 0.00014 0.00018 0.00009 0.00004 0.00008 0.00000 -0.00021 -0.00017 -0.00026 -0.00021 -0.00026 -0.00026 -0.00040 -0.00045 -0.00046 -0.00029 -0.00034 -0.00035 0.00017 0.00015 0.00019 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00006 0.00023 0.00007 0.00005 -0.00002 0.00003 0.00002 -0.00013 -0.00010 0.00003 -0.00002 -0.00001 0.00006 0.00001 -0.00008 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00006 0.00010 -0.00024 0.00032 0.00016 -0.00031 -0.00004 -0.00001 -0.00018 -0.00004 -0.00003 0.00027 0.00009 -0.00005 -0.00021 -0.00011 0.00000 0.00007 0.00003 -0.00001 0.00001 -0.00011 0.00002 -0.00009 0.00012 0.00008 -0.00001 -0.00007 0.00002 0.00005 0.00002 -0.00001 -0.00002 -0.00008 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0.00003 0.00005 0.00001 0.00003 0.00001 -0.00003 -0.00007 -0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00005 -0.00002 0.00000 -0.00005 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00015 -0.00005 0.00005 0.00004 -0.00006 0.00005 0.00028 0.00018 -0.00023 -0.00021 0.00017 -0.00001 0.00006 -0.00004 0.00025 0.00001 -0.00022 -0.00004 0.00013 -0.00025 0.00025 0.00014 0.00000 -0.00024 -0.00022 0.00028 -0.00024 0.00012 0.00013 -0.00007 -0.00012 0.00000 0.00017 0.00000 -0.00005 0.00000 -0.00007 -0.00023 0.00001 0.00011 0.00015 0.00005 -0.00010 0.00012 0.00024 0.00001 -0.00015 -0.00013 -0.00010 -0.00017 -0.00017 0.00000 0.00015 0.00029 0.00003 -0.00023 0.00013 0.00005 0.00000 0.00001 -0.00015 0.00001 0.00008 0.00001 0.00005 -0.00001 0.00089 0.00113 0.00101 -0.00026 -0.00046 -0.00042 -0.00091 -0.00062 -0.00057 -0.00097 -0.00067 -0.00062 -0.00093 -0.00087 -0.00084 -0.00096 -0.00091 -0.00088 0.00181 0.00192 0.00157 -0.00157 -0.00158 -0.00149 0.00069 0.00066 0.00059 -0.00099 -0.00110 -0.00082 -0.00066 -0.00057 -0.00068 -0.00066 -0.00057 -0.00068 -0.00087 -0.00079 -0.00090 0.00010 0.00004 -0.00004 0.00004 -0.00001 -0.00010 0.00036 0.00030 0.00021 0.00106 0.00103 0.00096 0.00091 0.00089 0.00081 0.00069 0.00067 0.00059 0.00021 0.00005 0.00019 0.00013 -0.00003 0.00011 0.00022 0.00005 0.00020 0.00088 0.00080 0.00086 0.00064 0.00057 0.00062 0.00070 0.00062 0.00067 4.38197 3.50373 3.16329 3.72232 3.72424 3.93758 3.27000 3.24647 2.86710 2.86688 2.89416 2.89541 2.09596 2.89121 2.89730 2.09608 2.08210 2.08149 2.08921 2.08468 2.08656 2.08942 2.08446 2.08625 2.08888 2.08345 2.08595 2.09001 2.08461 2.08585 2.88411 2.08560 2.08280 2.09016 2.08674 2.08884 1.68825 1.82215 1.80997 1.64741 2.01472 1.85019 1.70585 2.02333 2.07356 1.75061 2.08858 2.09421 1.84349 1.87995 1.88547 1.99452 1.92132 1.93347 1.81529 1.91122 1.87091 1.99180 1.93120 1.93588 1.96885 1.87613 1.93972 1.81486 1.87780 1.98465 1.91602 1.93588 1.92558 1.89485 1.89078 1.89985 1.91605 1.94226 1.92508 1.88806 1.89436 1.89697 1.91522 1.93538 1.92494 1.89872 1.89327 1.89554 1.91425 1.94212 1.92569 1.89711 1.89458 1.88913 1.87964 1.83372 1.82978 1.96165 2.01214 1.93211 1.91209 1.95473 1.92280 1.89183 1.89235 1.88869 -0.12635 2.13913 -2.34451 -1.34614 2.94665 0.76457 -1.53329 0.49398 2.60427 2.91088 -1.34503 0.76525 0.83385 -1.26055 2.98505 2.68373 0.58933 -1.44825 -1.38160 0.87890 3.13502 2.93539 0.75886 -1.46437 -2.26842 1.87650 -0.21285 -2.65854 1.48908 -0.61236 -3.11265 1.07649 -1.03010 -1.04948 3.13965 1.03306 1.13919 -0.95486 -3.06145 3.11946 -1.07405 1.03280 1.07717 -3.11634 -1.00950 -1.10509 0.98459 3.09143 -3.13684 1.04831 -1.05212 -1.05538 3.12976 1.02934 1.14251 -0.95553 -3.05595 -3.13839 -1.03868 1.05860 1.11842 -3.06506 -0.96777 -1.07702 1.02269 3.11997 -0.87619 1.22358 -2.95651 1.13526 -3.04816 -0.94506 -2.91155 -0.81178 1.29132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000027 0.009743 0.003027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.698657e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 4 4 5 6 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 10 7 10 15 4 5 6 8 9 11 12 17 13 14 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 33 34 35 36 37 2.3187 1.854 1.6738 1.9698 1.9708 2.0837 1.7304 1.718 1.5172 1.5171 1.5315 1.5321 1.1091 1.5299 1.5332 1.1092 1.1018 1.1015 1.1055 1.1032 1.1042 1.1057 1.1031 1.104 1.1054 1.1025 1.1038 1.106 1.1031 1.1038 1.5262 1.1037 1.1022 1.1061 1.1043 1.1054 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 7 7 10 1 1 1 3 3 5 4 4 5 5 5 11 11 12 6 6 6 13 13 14 1 1 1 2 2 19 8 8 8 21 21 22 8 8 8 24 24 25 9 9 9 27 27 28 9 9 9 30 30 31 2 2 2 16 16 33 15 15 15 35 35 36 1 2 2 2 4 4 4 4 4 4 5 6 8 8 8 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 16 16 16 16 16 16 10 10 15 15 3 5 6 5 6 6 8 9 11 12 17 12 17 17 13 14 18 14 18 18 2 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 96.7384 104.4046 103.7006 94.3871 115.4384 106.0047 97.722 115.9179 118.8193 100.3144 119.6567 119.9902 105.6208 107.7155 108.0155 114.2767 110.0961 110.7818 104.0011 109.5188 107.1805 114.114 110.6496 110.9317 112.819 107.4787 111.1513 103.9765 107.5827 113.716 109.7868 110.9178 110.3178 108.567 108.3365 108.8536 109.7854 111.2965 110.2984 108.172 108.5304 108.6859 109.74 110.8823 110.2775 108.7878 108.4851 108.6137 109.6842 111.2848 110.3437 108.6964 108.5426 108.2226 107.6935 105.0778 104.8311 112.3918 115.287 110.7012 109.5633 111.9975 110.1638 108.3931 108.4207 108.2144 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 10 10 10 4 4 4 7 7 7 15 15 15 7 7 7 10 10 10 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 6 6 6 14 14 14 18 18 18 6 6 6 13 13 13 18 18 18 2 2 2 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 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 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 4 4 4 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 5 6 2 19 20 1 19 20 1 19 20 16 33 34 16 33 34 8 8 8 9 9 9 11 12 17 13 14 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 -7.2904 122.4985 -134.3887 -77.1133 168.8572 43.8302 -87.7986 28.3383 149.246 166.8368 -77.0263 43.8815 47.8295 -72.174 171.079 153.8218 33.8183 -82.9287 -79.2635 50.2472 179.5337 168.275 43.5699 -83.8171 -130.0106 107.4774 -12.2294 -152.2662 85.3813 -35.0391 -178.304 61.7108 -58.9815 -60.0933 179.9215 59.2293 65.3207 -54.6645 -175.3568 178.7265 -61.5406 59.1774 61.7149 -178.5521 -57.8341 -63.3372 56.3957 177.1137 -179.7884 60.0044 -60.3369 -60.5213 179.2715 58.9302 65.4213 -54.7859 -175.1272 -179.8288 -59.5148 60.6425 64.0731 -175.6128 -55.4555 -61.7213 58.5927 178.75 -50.2528 70.0598 -169.4448 65.0086 -174.6789 -54.1834 -166.8594 -46.5469 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 283.2632609999999 AuxInfo=1/0/N:16,11,12,13,14,15,10,8,9,7,5,6,4,3,1,2/E:(2,3,4,5)(8,9)(11,12)/CRV:10.1,13.4,14.1,16.3/rA:37SS3S1P4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s2;s5;s6;s1s2;s8;s8;s9;s9;s2;s15;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.003284 0.000000 3.516665 5.724523 0.000000 2.127472 4.820323 1.962181 0.000000 3.033869 5.997585 2.992316 1.635318 0.000000 3.038455 5.206954 2.993337 1.635252 2.465987 0.000000 3.459723 1.500445 6.615572 5.330757 6.263400 5.459862 0.000000 3.563355 6.541443 3.505074 2.651453 1.417746 3.836701 6.876062 0.000000 4.403079 6.597912 3.469755 2.652096 2.963554 1.417822 6.825846 4.317405 0.000000 1.808484 1.816781 4.037378 3.132035 4.493104 3.498237 2.685168 5.226041 4.870457 0.000000 4.879230 7.843683 4.837571 3.954917 2.396746 4.800801 7.994139 1.521193 4.984795 6.585229 0.000000 2.983761 5.726074 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0.000000 3.806036 3.212853 3.074146 2.766393 2.138487 4.343622 4.377208 1.109136 5.139185 3.985533 2.177871 2.187124 6.546454 5.237323 4.637091 5.401687 0.000000 4.815510 6.425303 3.048682 2.839679 3.680094 2.127426 7.877719 4.918742 1.109186 5.483725 5.262024 6.120786 2.183558 2.189987 7.121870 8.508322 4.983520 0.000000 2.424512 2.478387 4.497908 4.146335 5.277561 5.117720 2.784761 5.509749 6.452990 1.101772 6.983425 5.519447 7.011985 7.493349 3.123673 4.287323 4.962084 6.428364 0.000000 2.474728 2.530659 2.819577 3.051701 4.496389 4.113239 3.748220 4.882856 5.201082 1.101471 6.183800 5.403700 5.868861 6.339625 2.829880 4.325007 4.221472 4.940603 1.844815 0.000000 6.073295 5.568604 5.123119 4.782987 3.407672 5.960307 6.449649 2.171223 6.369190 6.510994 1.105547 2.830877 7.872405 5.843281 6.916525 7.379623 2.547961 6.283298 7.452303 6.756586 0.000000 5.673884 5.644793 3.978987 3.826445 2.686465 4.797179 6.869751 2.183806 4.899684 6.164235 1.103162 3.524279 6.426373 4.386451 6.803991 7.562997 2.495027 4.689635 7.218220 6.155097 1.793286 0.000000 5.756143 6.213353 5.187116 4.304662 2.654530 5.021629 7.126002 2.176971 5.303803 6.656082 1.104176 2.831859 6.736125 4.494465 7.729401 8.452341 3.094991 5.463363 7.613952 6.893509 1.791509 1.795389 0.000000 4.825873 4.351842 5.544695 4.635684 3.433079 5.917710 4.627067 2.171851 6.882226 5.360681 2.843732 1.105712 8.208194 6.656264 6.124921 6.495254 2.545447 7.034293 6.038925 6.010295 2.653359 3.843887 3.211090 0.000000 3.163572 3.532510 4.852542 3.531182 2.731816 4.707315 3.805011 2.189024 5.925471 3.993396 3.527074 1.103066 7.076089 5.976504 5.479084 6.150586 2.522605 6.202727 4.605526 4.762035 3.842140 4.357492 3.833533 1.788887 0.000000 4.457128 5.181448 5.625274 4.164869 2.697523 4.993296 5.561880 2.177109 5.925040 5.572878 2.821009 1.103990 7.143957 5.514060 7.059762 7.718700 3.101937 6.327768 6.276278 6.199009 3.174059 3.829932 2.630724 1.793679 1.793279 0.000000 6.298175 8.572064 5.492996 4.873948 5.595517 3.386249 9.868208 7.028664 2.169093 7.275198 7.337680 8.001075 1.105371 2.829678 9.306407 10.765964 7.296153 2.554583 8.030302 6.782052 8.422678 6.863107 7.247055 9.022048 8.009313 7.950534 0.000000 5.024308 7.391850 4.706518 4.057250 5.223671 2.637392 8.612325 6.648188 2.181467 5.867633 7.309720 7.506988 1.102519 3.521543 8.033958 9.537796 6.751649 2.502078 6.504813 5.352449 8.364740 6.948897 7.393167 8.537671 7.287258 7.611729 1.795101 0.000000 5.267267 7.985005 5.577073 4.345727 4.991846 2.631857 9.063076 6.507048 2.174811 6.565565 7.057269 7.181830 1.103849 2.825034 8.984345 10.433485 6.898022 3.098051 7.209640 6.310398 8.155181 6.847853 6.875980 8.266628 7.049401 7.025821 1.792777 1.791909 0.000000 6.411141 8.270744 5.189535 4.461863 4.355514 3.453683 9.593132 5.584028 2.171701 7.506433 5.412588 6.654707 2.857935 1.106012 9.279258 10.568491 6.077832 2.536667 8.453428 7.184836 6.466092 4.895615 5.130673 7.570078 7.012625 6.467550 2.671128 3.855151 3.230800 0.000000 5.228831 6.837626 4.190112 3.206649 2.661041 2.750635 8.098249 3.812644 2.189858 6.338940 3.684510 4.888282 3.523613 1.103137 8.037011 9.226099 4.395213 2.539363 7.332491 6.183495 4.767429 3.312139 3.444619 5.780055 5.322348 4.746922 3.851288 4.354443 3.814039 1.795098 0.000000 5.452922 7.741425 5.349299 3.946833 3.638943 2.745818 8.841191 5.012246 2.178458 6.880377 5.130848 5.737087 2.800678 1.103788 9.032915 10.313218 5.693573 3.104679 7.730989 6.796838 6.219746 4.977149 4.691415 6.749690 5.977779 5.377033 3.146417 3.812127 2.604611 1.793898 1.787957 0.000000 4.554648 2.496760 4.611967 5.345905 6.457349 6.647153 3.124849 6.304252 7.691180 2.704926 7.544404 6.620130 8.423487 8.744856 1.103665 2.197908 5.381967 7.296575 2.617601 2.592564 7.783309 7.575155 8.435939 6.839899 5.952948 7.608005 9.288068 7.866469 8.901398 9.561594 8.430882 9.253483 0.000000 4.823972 2.492159 3.528954 4.796645 5.767799 6.262034 3.771217 5.474273 7.070924 3.202303 6.465521 6.125491 8.016740 7.991150 1.102154 2.231858 4.427488 6.497303 3.695824 2.802147 6.651827 6.320952 7.455134 6.289111 5.738571 7.160755 8.763939 7.593777 8.640680 8.703382 7.549864 8.656141 1.814609 0.000000 5.854373 2.887390 6.167112 6.717451 7.285594 8.261996 2.517115 6.613922 9.389763 4.299806 7.745195 6.570138 10.344072 10.166278 2.164096 1.106073 5.684852 9.055774 4.170129 4.657327 7.635471 7.996196 8.677310 6.378084 5.978905 7.621851 11.239385 9.957599 10.739764 11.040230 9.628375 10.614149 2.568560 3.115557 0.000000 6.268260 3.115775 5.545596 6.495861 6.943802 8.144591 3.511291 6.123027 9.061845 4.776649 6.986586 6.392031 10.165883 9.731285 2.193473 1.104259 5.077906 8.574502 5.034121 4.877194 6.776185 7.076915 8.020197 6.118774 6.076247 7.494233 10.951448 9.866566 10.692792 10.498338 9.089968 10.318859 3.121080 2.539507 1.792643 0.000000 6.717874 3.835846 6.181734 7.229201 8.014781 8.733583 4.069330 7.441447 9.672859 4.963710 8.439385 7.720085 10.581345 10.563781 2.171241 1.105367 6.396268 9.154757 4.933264 4.922464 8.364271 8.464734 9.453878 7.590999 7.232538 8.804300 11.376209 10.103690 11.131141 11.323458 10.069377 11.157868 2.509350 2.674516 1.793852 1.790053 0.000000 0.4905899 0.2008378 0.1791773 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= 220 220 220 220 220 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 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 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= 55673 LenC2= 10204 LenP2D= 29097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.81D-03 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= 222 223 223 223 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2114.74665347438 -2113.92186455541 0.824788918971 -2114.90498619762 -0.983121642213 -2115.38042903696 -0.475442839338 -2115.39300318592 -0.012574148963 -2115.42735755984 -0.034354373922 -2115.42740309745 -0.000045537600 -2115.42774776199 -0.000344664549 -2115.42776069380 -0.000012931805 -2115.42776601599 -0.000005322193 -2115.42820524404 -0.000439228047 -2115.42820109014 0.000004153894 -2115.42820657601 -0.000005485867 -2115.42820649942 0.000000076589 -2115.42820662451 -0.000000125086 -2115.42820662968 -0.000000005168 -2115.42820662984 -0.000000000166 -2115.42820662989 -0.000000000046 -2115.42820662993 -0.000000000045 -2115.42820663 19 2.110598403708e+03 -8.636555165904e+03 2.593970692108e+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= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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. -1.57022616e-01 3.57651286e-01 -8.35957127e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 15 8 8 8 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 1 1 1 0.019153823 -0.034338172 0.030128655 0.006497540 -0.067240152 -0.115354445 -0.001268778 -0.000636753 -0.053271007 0.008372894 0.009776295 -0.026623885 -0.017151167 -0.005712460 0.034124369 0.044298056 0.018573349 0.031836290 0.009280840 0.011696089 0.146437840 -0.012592614 -0.038554139 -0.002077106 -0.033200451 0.023649536 0.002697485 -0.025064577 0.039561383 -0.022205875 -0.003582207 0.010951418 0.006178324 -0.007895528 -0.022499887 -0.004728492 0.013144731 -0.000980502 0.004309272 -0.027388245 0.014409395 0.001713191 0.017904373 0.034392345 -0.019193188 0.003848755 -0.005945272 0.004386753 -0.000343887 0.000588696 -0.011094999 -0.001016839 -0.000504004 -0.011150601 0.002102407 0.006041106 0.003516825 0.001996714 0.000926017 -0.006872167 -0.000074879 -0.005082940 -0.002875215 -0.005396991 0.003233813 -0.002193855 0.002211972 -0.001491224 0.006311156 -0.003778982 -0.005526127 0.001303593 0.008251871 0.002437392 -0.001596092 0.003515005 0.003222269 0.003918667 -0.005298257 0.001571684 -0.002187551 0.004712710 0.003656554 -0.003279103 -0.001000498 -0.001473553 0.006482485 -0.002947737 0.009117479 0.002271664 0.000782075 -0.005597738 0.000320571 0.002302053 -0.002709591 0.000730695 -0.004371654 0.005625082 0.003918036 -0.003335977 -0.000220328 -0.006421048 0.001113688 0.000061612 0.005915296 0.003306981 -0.005428369 -0.002993105 0.002912779 0.004449697 -0.002383435 0.146437840 0.023543365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2115.53018215338 -2115.53041830711 -0.000236153739 -2115.53039859812 0.000019708993 -2115.53041944642 -0.000020848294 -2115.53036174803 0.000057698383 -2115.53036121580 0.000000532228 -2115.53036209291 -0.000000877105 -2115.53036232154 -0.000000228634 -2115.53036253112 -0.000000209580 -2115.53036253620 -0.000000005080 -2115.53036253658 -0.000000000374 -2115.53036253667 -0.000000000090 -2115.53036253662 0.000000000053 -2115.53036253667 -0.000000000055 -2115.53036254 14 2.108269502066e+03 -8.588306969671e+03 2.571639217645e+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= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74115 1.22719 0.97959 1.00708 1.09461 0.88375 1.78870 1.81082 1.79290 0.21214 0.20916 0.21258 0.57472 0.85478 0.61329 0.33426 0.95005 0.58322 0.74120 1.22709 0.98082 1.00457 1.13391 0.78370 1.80024 1.79415 1.79521 0.20996 0.21109 0.21048 0.72681 0.64803 0.66553 0.56498 0.42352 0.40202 0.74113 1.22722 0.97896 1.00897 1.07588 0.93460 1.80200 1.80390 1.78703 0.21134 0.21125 0.21371 0.72917 0.75149 0.53922 0.86176 0.91122 0.48166 0.74239 1.22708 0.95699 1.02432 1.01541 0.60982 1.82838 1.82729 1.83015 0.16593 0.16672 0.16358 0.53285 0.51254 0.57954 0.40154 0.37950 0.43163 1.13252 0.85928 0.94499 0.96614 1.13309 0.97406 1.26340 0.44815 0.27395 0.47186 1.13252 0.85927 0.94648 0.96379 1.10145 1.13927 1.13259 0.35983 0.40256 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0.50743 0.26206 0.50702 0.28547 0.50814 0.24193 0.50766 0.26543 0.50973 0.23089 0.50785 0.22910 0.49992 0.22796 0.50919 0.26753 0.50682 0.26796 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 S S P O O O 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 H H H 0.130022 0.676669 -0.270517 0.604335 -0.467443 -0.473502 -0.630617 0.031265 0.034128 -0.853852 -0.657528 -0.640174 -0.659912 -0.651658 -0.568111 -0.651912 0.221048 0.223711 0.339967 0.311699 0.211932 0.233269 0.225954 0.210650 0.246167 0.222415 0.206333 0.237739 0.230513 0.207514 0.249931 0.226913 0.259382 0.263048 0.272127 0.223273 0.225221 0.00000 -9.55227933e-01 8.23485507e-01 -1.15815860e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4279 2.0931 -2.9437 4.3522 -121.5153 -125.8100 -136.0453 7.6443 -9.3222 6.4914 6.2749 1.9802 -8.2551 7.6443 -9.3222 6.4914 -94.6239 -71.2226 -94.9629 -77.1051 43.8027 -72.5302 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-0.000022872 0.000042433 0.000023234 -0.000002904 -0.000004897 0.000013233 0.000014697 0.000009206 -0.000016001 0.000005404 0.000002644 -0.000002483 0.000006463 0.000004034 -0.000006943 -0.000022509 0.000004014 0.000037191 -0.000004984 -0.000013183 0.000014790 -0.000012944 0.000001022 0.000007184 0.000006018 -0.000031077 0.000012203 0.000001165 -0.000014538 0.000006637 0.000003751 0.000001580 0.000046055 -0.000001460 0.000045702 0.000001502 -0.000005332 0.000012624 0.000017132 -0.000023387 0.000021840 0.000029448 0.000011014 -0.000021893 -0.000009025 0.000004099 -0.000010704 -0.000002005 -0.000028649 -0.000018720 0.000007452 -0.000000581 0.000000028 -0.000003905 -0.000004075 0.000000766 -0.000013227 0.000000933 283.2632609999999 AuxInfo=1/0/N:11,12,13,14,8,9,5,6,4,3;16,15,10,7,1,2/E:(1,2,3,4)(5,6)(7,8);/CRV:10.1;4.1,5.1,6.3/rA:37S1S3S1POOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s5;s6;s1s2;s8;s8;s9;s9;s2;s15;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000022083 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C9H21O3PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.2632609999999 0 1 AuxInfo=1/0/N:11,12,13,14,8,9,5,6,4,3;16,15,10,7,1,2/E:(1,2,3,4)(5,6)(7,8);/CRV:10.1;4.1,5.1,6.3/rA:37S1S3S1POOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s5;s6;s1s2;s8;s8;s9;s9;s2;s15;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18525.inp" -scrdir="/scratch/" chk=000022083-Freq.chk nprocshared=4 mem=3GB #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 000022083 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 32 32 31 16 16 16 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 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 1 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 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| 0.000442 0.000091 0.092501 0.028253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.399617e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.8679355124 234 516 234 81 81 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 0 283.2632609999999 AuxInfo=1/0/N:11,12,13,14,8,9,5,6,4,3;16,15,10,7,1,2/E:(1,2,3,4)(5,6)(7,8);/CRV:10.1;4.1,5.1,6.3/rA:37S1S3S1POOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s5;s6;s1s2;s8;s8;s9;s9;s2;s15;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.185925 0.000000 3.724067 3.790964 0.000000 2.318703 3.884092 2.083677 0.000000 3.253204 4.468599 3.238528 1.730435 0.000000 3.065696 5.447603 3.277892 1.718020 2.647754 0.000000 3.870158 1.673811 5.422700 5.179244 5.556242 6.616626 0.000000 3.917723 4.047161 3.687203 2.809740 1.517245 4.102407 5.022390 0.000000 4.548659 6.630540 3.701230 2.803345 3.450479 1.517085 7.940482 4.870918 0.000000 1.853999 1.969808 3.439660 3.134092 4.304412 4.281402 2.884822 4.562786 5.568566 0.000000 5.371983 5.374670 4.430991 3.879420 2.428798 4.920544 6.389610 1.531540 5.288331 5.995665 0.000000 3.969396 4.165033 4.914122 3.711257 2.462558 4.874371 4.626609 1.532136 5.881515 4.782528 2.573436 0.000000 5.231333 7.646287 4.849504 3.983549 4.816370 2.401125 8.874526 6.287908 1.529946 6.284891 6.784789 7.163054 0.000000 5.369230 7.346013 4.554856 3.506739 3.373509 2.491285 8.599659 4.705761 1.533186 6.562181 4.749625 5.690301 2.570618 0.000000 4.624346 1.970813 4.223606 5.091426 5.995839 6.572225 2.871996 5.636727 7.563679 2.891052 6.777180 6.015196 8.471596 8.476930 0.000000 5.868227 2.835816 5.528699 6.393235 7.056007 7.957545 3.098240 6.422424 8.956920 4.216802 7.458643 6.634572 9.936085 9.764689 1.526231 0.000000 3.806036 3.212853 3.074146 2.766392 2.138487 4.343622 4.377207 1.109137 5.139186 3.985532 2.177871 2.187124 6.546454 5.237323 4.637091 5.401687 0.000000 4.815511 6.425303 3.048682 2.839679 3.680094 2.127425 7.877719 4.918742 1.109186 5.483725 5.262024 6.120786 2.183557 2.189986 7.121870 8.508322 4.983521 0.000000 2.424512 2.478386 4.497907 4.146335 5.277561 5.117720 2.784761 5.509749 6.452990 1.101772 6.983425 5.519447 7.011985 7.493349 3.123673 4.287323 4.962083 6.428364 0.000000 2.474727 2.530659 2.819577 3.051702 4.496389 4.113240 3.748219 4.882856 5.201082 1.101471 6.183800 5.403700 5.868861 6.339625 2.829880 4.325007 4.221472 4.940603 1.844814 0.000000 6.073295 5.568604 5.123119 4.782987 3.407672 5.960308 6.449649 2.171223 6.369191 6.510994 1.105547 2.830878 7.872405 5.843281 6.916525 7.379624 2.547962 6.283298 7.452304 6.756587 0.000000 5.673884 5.644793 3.978987 3.826444 2.686465 4.797179 6.869750 2.183806 4.899684 6.164235 1.103163 3.524280 6.426373 4.386451 6.803991 7.562996 2.495027 4.689635 7.218220 6.155096 1.793287 0.000000 5.756143 6.213352 5.187116 4.304660 2.654529 5.021629 7.126002 2.176970 5.303802 6.656081 1.104175 2.831859 6.736125 4.494466 7.729401 8.452341 3.094991 5.463363 7.613951 6.893508 1.791509 1.795389 0.000000 4.825872 4.351842 5.544695 4.635683 3.433078 5.917710 4.627066 2.171851 6.882225 5.360680 2.843731 1.105711 8.208194 6.656264 6.124920 6.495253 2.545446 7.034292 6.038924 6.010294 2.653358 3.843887 3.211090 0.000000 3.163572 3.532510 4.852542 3.531182 2.731817 4.707316 3.805010 2.189024 5.925471 3.993396 3.527075 1.103066 7.076089 5.976504 5.479085 6.150586 2.522605 6.202728 4.605526 4.762034 3.842140 4.357493 3.833533 1.788887 0.000000 4.457128 5.181448 5.625274 4.164869 2.697524 4.993296 5.561880 2.177109 5.925041 5.572878 2.821009 1.103990 7.143958 5.514061 7.059762 7.718701 3.101938 6.327768 6.276278 6.199009 3.174059 3.829933 2.630724 1.793679 1.793279 0.000000 6.298176 8.572064 5.492996 4.873948 5.595517 3.386249 9.868207 7.028664 2.169093 7.275198 7.337679 8.001075 1.105370 2.829678 9.306407 10.765964 7.296153 2.554582 8.030302 6.782051 8.422678 6.863107 7.247055 9.022047 8.009313 7.950534 0.000000 5.024308 7.391849 4.706518 4.057250 5.223670 2.637391 8.612324 6.648187 2.181466 5.867632 7.309719 7.506988 1.102519 3.521542 8.033958 9.537795 6.751648 2.502077 6.504813 5.352449 8.364740 6.948896 7.393166 8.537670 7.287258 7.611728 1.795101 0.000000 5.267267 7.985004 5.577073 4.345727 4.991846 2.631857 9.063075 6.507047 2.174811 6.565565 7.057268 7.181829 1.103850 2.825034 8.984345 10.433484 6.898022 3.098050 7.209640 6.310398 8.155181 6.847853 6.875979 8.266627 7.049400 7.025821 1.792777 1.791909 0.000000 6.411141 8.270744 5.189535 4.461862 4.355514 3.453683 9.593132 5.584028 2.171700 7.506433 5.412588 6.654707 2.857935 1.106012 9.279258 10.568491 6.077832 2.536666 8.453428 7.184836 6.466092 4.895615 5.130673 7.570077 7.012625 6.467550 2.671128 3.855151 3.230801 0.000000 5.228831 6.837626 4.190112 3.206648 2.661041 2.750634 8.098248 3.812644 2.189858 6.338940 3.684509 4.888283 3.523613 1.103137 8.037011 9.226099 4.395213 2.539363 7.332491 6.183495 4.767429 3.312139 3.444619 5.780055 5.322348 4.746923 3.851287 4.354443 3.814039 1.795098 0.000000 5.452922 7.741424 5.349299 3.946833 3.638943 2.745817 8.841190 5.012246 2.178458 6.880376 5.130848 5.737087 2.800678 1.103789 9.032915 10.313218 5.693573 3.104679 7.730989 6.796837 6.219746 4.977149 4.691415 6.749690 5.977779 5.377033 3.146417 3.812126 2.604611 1.793898 1.787957 0.000000 4.554648 2.496760 4.611966 5.345905 6.457349 6.647152 3.124849 6.304252 7.691180 2.704926 7.544404 6.620130 8.423486 8.744856 1.103665 2.197908 5.381966 7.296575 2.617601 2.592564 7.783309 7.575154 8.435938 6.839898 5.952948 7.608005 9.288067 7.866468 8.901398 9.561593 8.430882 9.253482 0.000000 4.823972 2.492159 3.528954 4.796645 5.767799 6.262035 3.771216 5.474273 7.070925 3.202303 6.465522 6.125491 8.016741 7.991150 1.102154 2.231858 4.427488 6.497304 3.695824 2.802148 6.651827 6.320951 7.455134 6.289110 5.738571 7.160755 8.763939 7.593777 8.640680 8.703382 7.549864 8.656141 1.814609 0.000000 5.854373 2.887390 6.167112 6.717452 7.285595 8.261997 2.517115 6.613923 9.389764 4.299806 7.745196 6.570138 10.344072 10.166279 2.164096 1.106073 5.684852 9.055775 4.170129 4.657328 7.635471 7.996197 8.677310 6.378084 5.978906 7.621851 11.239385 9.957599 10.739764 11.040230 9.628375 10.614149 2.568561 3.115557 0.000000 6.268259 3.115775 5.545595 6.495861 6.943801 8.144590 3.511291 6.123026 9.061845 4.776648 6.986586 6.392031 10.165882 9.731285 2.193472 1.104260 5.077905 8.574502 5.034120 4.877193 6.776185 7.076914 8.020196 6.118773 6.076247 7.494233 10.951447 9.866565 10.692791 10.498337 9.089967 10.318858 3.121080 2.539506 1.792644 0.000000 6.717874 3.835847 6.181734 7.229202 8.014781 8.733584 4.069331 7.441448 9.672859 4.963711 8.439386 7.720085 10.581346 10.563781 2.171241 1.105367 6.396268 9.154757 4.933264 4.922464 8.364272 8.464734 9.453878 7.590999 7.232538 8.804301 11.376210 10.103690 11.131142 11.323458 10.069378 11.157869 2.509351 2.674516 1.793853 1.790053 0.000000 C9H21O3PS3 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 0 283.2632609999999 AuxInfo=1/0/N:11,12,13,14,8,9,5,6,4,3;16,15,10,7,1,2/E:(1,2,3,4)(5,6)(7,8);/CRV:10.1;4.1,5.1,6.3/rA:37S1S3S1POOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s5;s6;s1s2;s8;s8;s9;s9;s2;s15;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4905899 0.2008378 0.1791773 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= 55673 LenC2= 10204 LenP2D= 29097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.81D-03 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= 220 221 221 222 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2114.81725120291 -2114.87760092017 -0.060349717254 -2112.63119463510 2.246406285067 -2115.18199433599 -2.550799700890 -2115.39518336224 -0.213189026248 -2115.47329921303 -0.078115850795 -2115.52413223043 -0.050833017399 -2115.52697104678 -0.002838816349 -2115.52721258541 -0.000241538627 -2115.52718668532 0.000025900090 -2115.52648647270 0.000700212617 -2115.52626483906 0.000221633639 -2115.52757725495 -0.001312415889 -2115.53022290035 -0.002645645402 -2115.53049142959 -0.000268529240 -2115.53050348915 -0.000012059559 -2115.53029890120 0.000204587949 -2115.53029938042 -0.000000479218 -2115.53029890522 0.000000475199 -2115.53029957822 -0.000000672997 -2115.53029971669 -0.000000138476 -2115.53029971786 -0.000000001169 -2115.53029971829 -0.000000000433 -2115.53029971833 -0.000000000040 -2115.53029971833 0.000000000005 -2115.53029972 25 2.108269823207e+03 -8.588307699614e+03 2.571639641176e+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= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501030. 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= 1.24D-14 1.00D-09 XBig12= 5.10D+02 8.97D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 3.07D+02 2.64D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.42D+00 2.08D-01. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 9.42D-04 3.07D-03. 65 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 6.43D-08 2.37D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 6.97D-12 3.85D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.45D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 518 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.157 -0.921 176.033 1.543 -5.518 183.221 397.035 0.440 309.793 -0.247 -37.666 476.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2443.400S 2017-04-25T22:43:42.000+02:00 -88.18177 -88.11971 -88.07776 -76.50486 -18.80571 -18.80352 -18.72355 -9.97559 -9.97238 -9.96247 -9.93584 -9.89714 -9.89700 -9.89657 -9.89461 -9.88946 -7.77841 -7.71969 -7.67820 -6.47512 -5.79889 -5.79715 -5.79141 -5.74261 -5.73912 -5.72865 -5.70434 -5.69136 -5.69049 -4.69174 -4.69126 -4.69052 -0.96721 -0.93471 -0.87279 -0.75361 -0.73055 -0.71475 -0.71420 -0.67844 -0.64462 -0.63334 -0.62990 -0.59085 -0.56435 -0.54500 -0.53824 -0.51023 -0.47716 -0.44638 -0.42712 -0.41887 -0.41690 -0.41269 -0.41104 -0.40001 -0.38909 -0.38065 -0.36660 -0.35877 -0.35674 -0.35491 -0.35052 -0.34851 -0.33774 -0.33241 -0.33038 -0.32536 -0.32372 -0.32049 -0.31059 -0.30253 -0.29406 -0.29087 -0.26617 -0.25729 -0.23931 -0.23148 -0.22550 -0.19741 -0.17775 -0.11764 -0.05269 -0.04067 -0.03012 -0.02768 -0.01249 -0.01124 0.02366 0.06879 0.08158 0.09052 0.09727 0.09910 0.10204 0.10604 0.11034 0.11316 0.11926 0.13043 0.14121 0.14521 0.14723 0.15339 0.15758 0.15915 0.17196 0.17365 0.17619 0.17836 0.18308 0.18713 0.18895 0.19130 0.19838 0.20942 0.21237 0.24609 0.24822 0.25649 0.26063 0.26550 0.27102 0.27487 0.28069 0.28433 0.28910 0.29127 0.29387 0.30641 0.31452 0.31983 0.32773 0.32882 0.34047 0.34844 0.35615 0.36027 0.38027 0.40642 0.41976 0.42987 0.43333 0.44164 0.45955 0.48903 0.49473 0.51937 0.53091 0.54691 0.55920 0.58738 0.59529 0.61009 0.62672 0.63976 0.65891 0.67088 0.70383 0.71638 0.72285 0.75595 0.79160 0.79392 0.81137 0.82732 0.83075 0.84596 0.87413 0.88571 0.90160 0.91612 0.93370 0.94193 0.94712 0.96908 0.98189 1.01365 1.02676 1.04173 1.05246 1.06339 1.07435 1.08094 1.08237 1.08878 1.09924 1.10458 1.11304 1.12374 1.12674 1.14306 1.15619 1.17259 1.23080 1.24026 1.25043 1.27827 1.28601 1.42016 1.52364 1.62703 4.57510 4.66230 4.76161 5.10166 5.10283 5.11822 5.12320 5.13643 5.16249 5.17760 5.20184 5.20637 6.25032 7.28288 7.29768 7.41450 22.45766 22.46150 22.49464 22.51743 22.61619 22.61726 22.62226 22.62434 22.62649 41.42687 41.43054 41.48458 166.61644 191.47996 191.52222 191.64988 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 S S P O O O 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 H H H 0.129902 0.676718 -0.270645 0.604570 -0.467482 -0.473521 -0.630621 0.031494 0.034111 -0.853828 -0.657300 -0.640236 -0.659894 -0.651638 -0.568101 -0.651945 0.220956 0.223693 0.339947 0.311696 0.211876 0.233212 0.225902 0.210630 0.246187 0.222388 0.206321 0.237731 0.230505 0.207515 0.249873 0.226924 0.259382 0.263044 0.272140 0.223277 0.225217 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 S S S P O O O C C C C C C C C C 0.129902 0.676718 -0.270645 0.604570 -0.467482 -0.473521 -0.630621 0.252449 0.257804 -0.202185 0.013689 0.038969 0.014663 0.032675 -0.045676 0.068690 0.00000 -1.05616946e+00 -2.67798980e-01 1.32146253e+00 2.50157416e+02 -9.21145840e-01 1.76033156e+02 1.54276708e+00 -5.51782048e+00 1.83220873e+02 -28.4487 -19.1893 -4.9842 0.0003 0.0008 0.0019 4.8988 19.3668 20.4281 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 -28.0387 18.1925 20.2282 27.1782 36.6759 50.1028 52.6686 67.7628 82.7563 98.3009 117.1013 139.6088 159.2258 167.8814 171.8322 182.4550 199.6845 211.8348 217.9481 225.0771 236.8697 253.3355 263.6217 286.3975 297.2936 332.1878 343.1602 356.8928 369.7633 387.7170 417.3444 449.0679 469.5753 475.9337 528.9391 542.4188 662.4035 678.9412 683.7336 773.8942 782.1627 815.1628 820.5134 830.4466 895.1649 901.7686 924.4462 928.4153 933.0914 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