Gaussian 09 GINC-KIMIK2033 CBGUSER 000116401 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.21749999999992 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,2,3,1/CRV:13.2,15.1/rA:42SNN1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s13;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27758.inp" -scrdir="/scratch/" chk=000116401.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116401 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 14 41 42 16 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 1.8255 1.6928 1.4939 1.0153 1.0152 1.1548 1.5347 1.5347 1.1071 1.1073 1.5347 1.1072 1.1072 1.5346 1.107 1.1072 1.5347 1.1073 1.1073 1.5348 1.1071 1.1075 1.5344 1.1075 1.1074 1.5332 1.107 1.1076 1.5373 1.1076 1.1076 1.5372 1.1064 1.1097 1.5237 1.1104 1.1104 1.1112 1.1137 1.1066 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 15 14 14 41 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 2 2 2 12 12 37 1 1 1 13 13 39 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 41 42 42 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 101.4044 110.2416 110.7464 106.9433 111.42 109.9057 109.8932 109.8603 109.8353 105.7718 111.3976 109.8336 109.8479 109.9061 109.9156 105.7876 111.3963 109.8894 109.8665 109.8895 109.8504 105.7967 111.3787 109.8179 109.8272 109.937 109.9429 105.7856 111.4322 109.9089 109.8865 109.9021 109.8045 105.7505 111.32 109.8034 109.8091 109.9838 109.9863 105.7903 111.2854 109.8485 109.7684 110.0555 109.871 105.8694 111.1849 109.8248 109.8231 109.9971 109.9952 105.8796 111.2128 110.1914 110.2965 110.236 109.2014 105.5476 110.5718 109.3663 109.3687 110.7324 110.7318 105.9553 109.5616 113.2085 107.3382 110.0984 109.8184 106.7105 105.6351 110.4273 110.4136 111.657 111.6591 107.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 1 1 16 16 3 3 39 39 -1 -2 182.6717 estimate D2E/DX2|estimate D2E/DX2 178.7014 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 16 16 41 41 41 42 42 42 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 13 39 40 12 37 38 12 37 38 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 2 37 38 2 37 38 2 37 38 1 39 40 1 39 40 1 39 40 -179.7404 -58.8647 59.3887 -176.1707 -52.8622 64.6288 -58.0178 65.2908 -177.2182 179.9838 57.973 -57.9835 -57.9986 179.9906 64.034 58.0066 -64.0042 -179.9607 -179.9662 58.0064 -58.0042 57.99 -64.0374 179.952 -57.9556 -179.9829 64.0065 -179.9984 -57.9719 57.9613 -58.0295 63.997 179.9301 58.0082 -179.9654 -64.0322 179.9505 -57.9687 58.0088 -58.0222 64.0586 -179.9639 57.9791 -179.9401 -63.9626 -179.9808 57.9828 -57.9373 58.0617 -63.9747 -179.8948 -58.0073 179.9562 64.0361 -179.8394 58.0257 -57.9925 58.0759 -64.059 179.9228 -57.8503 -179.9852 63.9966 179.9932 58.0156 -58.0328 -58.0749 179.9475 63.8991 58.0524 -63.9253 -179.9736 179.9617 -57.4865 58.6498 -58.0233 64.5285 -179.3352 58.1744 -179.2739 -63.1375 -179.9566 57.8544 -57.7668 -58.0792 179.7318 64.1106 58.1694 -64.0196 -179.6408 -176.1068 58.7685 -58.4463 61.3672 -63.7574 179.0277 -54.1566 -179.2813 63.5039 179.9746 59.9028 -59.9689 -58.641 -178.7128 61.4155 58.5875 -61.4843 178.6439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 11628 NPrTT= 56358 LenC2= 8405 LenP2D= 26038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.16D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00271 0.00272 0.00306 0.00307 0.00307 0.00307 0.00308 0.00309 0.00311 0.00326 0.00357 0.00452 0.02032 0.03409 0.03411 0.03419 0.03423 0.03426 0.03433 0.03445 0.03451 0.03483 0.03690 0.04151 0.04733 0.04769 0.04770 0.04772 0.04773 0.04777 0.04780 0.04782 0.04797 0.04842 0.04980 0.05005 0.05207 0.05434 0.07009 0.08036 0.08279 0.08367 0.08388 0.08393 0.08411 0.08413 0.08420 0.08434 0.08437 0.08920 0.10768 0.12002 0.12172 0.12236 0.12247 0.12255 0.12267 0.12268 0.12273 0.12284 0.12287 0.12594 0.13505 0.15801 0.16051 0.17647 0.21191 0.21904 0.21908 0.21908 0.21908 0.21909 0.21910 0.21917 0.21938 0.22017 0.22239 0.24071 0.25865 0.28665 0.28804 0.28975 0.28989 0.28995 0.28996 0.28997 0.29002 0.29093 0.29320 0.31263 0.32232 0.32454 0.32521 0.32556 0.32630 0.32775 0.32857 0.32860 0.32864 0.32869 0.32871 0.32878 0.32888 0.32892 0.32894 0.32896 0.32901 0.32904 0.32909 0.32914 0.32916 0.32963 0.32967 0.32998 0.33758 0.35251 0.45125 0.45316 1.29331 RFO step: Lambda=-4.70679867D-07. 1 2 3 0.00156176 0.00000116 0.00000000 0.00000400 0.00000396 0.00000396 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.65043 3.29136 2.79396 1.93677 1.93836 2.26749 2.92017 2.92024 2.09806 2.09792 2.92037 2.09786 2.09789 2.92015 2.09814 2.09802 2.92011 2.09769 2.09776 2.92053 2.09817 2.09751 2.92180 2.09709 2.09710 2.91914 2.09851 2.09811 2.92830 2.09636 2.09631 2.91422 2.10037 2.09221 2.89893 2.09329 2.09325 2.11499 2.09303 2.08146 2.08146 1.73728 1.99794 1.98042 1.94911 1.97829 1.90727 1.90729 1.90662 1.90642 1.85382 1.97605 1.90701 1.90710 1.90766 1.90770 1.85437 1.97676 1.90740 1.90723 1.90738 1.90707 1.85399 1.97597 1.90644 1.90649 1.90810 1.90816 1.85476 1.97852 1.90701 1.90783 1.90642 1.90624 1.85367 1.97168 1.90781 1.90781 1.90822 1.90819 1.85658 1.97314 1.90624 1.90598 1.91249 1.90781 1.85440 1.96381 1.90709 1.90715 1.91171 1.91157 1.85958 1.97465 1.90555 1.92586 1.90496 1.88974 1.85945 1.93895 1.90824 1.90843 1.91848 1.91837 1.87004 1.93205 1.98825 1.88373 1.89484 1.90064 1.86148 1.89085 1.86065 1.86064 1.96118 1.96121 1.92335 3.17260 3.12607 -3.13943 -1.02505 1.02934 2.97978 -1.16226 0.90128 -1.03805 1.10309 -3.11655 -3.14157 1.01114 -1.01097 -1.01071 -3.14119 1.11989 1.01099 -1.11949 3.14159 -3.14091 1.01138 -1.01055 1.01105 -1.11984 3.14141 -1.00980 -3.14069 1.12056 -3.14124 -1.01066 1.01125 -1.01112 1.11946 3.14137 1.01168 -3.14092 -1.11901 -3.14091 -1.01034 1.01134 -1.01001 1.12056 -3.14095 1.01183 -3.14079 -1.11911 -3.14090 1.01347 -1.01213 1.01263 -1.11618 3.14140 -1.01114 -3.13995 1.11763 -3.13718 1.01186 -1.00923 1.01510 -1.11904 -3.14014 -1.00536 -3.13950 1.12259 -3.14087 1.01486 -1.01356 -1.01229 -3.13974 1.11502 1.01375 -1.11369 3.14107 -3.13648 -1.01147 1.02656 -1.00584 1.11918 -3.12598 1.01978 -3.13839 -1.10036 -3.14012 1.02265 -1.01972 -1.01530 -3.13571 1.10510 1.01825 -1.10216 3.13866 -3.14022 0.94839 -1.07196 1.01762 -1.17696 3.08587 -0.99987 3.08874 1.06839 -3.13997 1.09218 -1.08892 -1.02556 -3.07659 1.02549 1.02864 -1.02240 3.07968 -0.00017 -0.00029 -0.00006 -0.00002 -0.00003 0.00011 0.00003 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00003 0.00014 0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 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0.00010 0.00001 0.00000 0.00008 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00007 0.00002 0.00001 0.00007 0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00024 0.00007 0.00007 0.00008 -0.00001 0.00015 0.00014 0.00080 0.00046 0.00053 0.00043 0.00016 -0.00007 -0.00001 -0.00008 -0.00001 0.00000 0.00015 -0.00001 -0.00008 -0.00001 -0.00007 -0.00001 0.00012 -0.00006 -0.00001 -0.00008 0.00001 0.00000 0.00017 -0.00002 -0.00008 0.00000 -0.00006 -0.00002 0.00019 -0.00006 -0.00002 -0.00008 -0.00004 0.00001 0.00018 -0.00005 -0.00009 0.00004 -0.00002 -0.00008 0.00025 -0.00012 -0.00002 -0.00003 -0.00008 -0.00001 -0.00001 0.00003 0.00007 -0.00001 0.00002 -0.00010 -0.00001 0.00006 0.00006 0.00003 -0.00001 -0.00014 0.00040 -0.00013 -0.00016 0.00010 0.00009 -0.00033 0.00061 -0.00008 -0.00006 -0.00019 -0.00010 -0.00020 0.00014 0.00036 0.00038 -0.00001 0.00000 -0.00080 0.00137 0.00002 0.00041 0.00068 0.00012 -0.00252 -0.00237 -0.00272 -0.00096 -0.00081 -0.00116 0.00038 0.00029 0.00034 0.00033 0.00024 0.00030 0.00029 0.00020 0.00025 -0.00021 -0.00015 -0.00012 -0.00017 -0.00012 -0.00009 -0.00012 -0.00007 -0.00003 -0.00031 -0.00022 -0.00029 -0.00022 -0.00012 -0.00020 -0.00027 -0.00017 -0.00025 0.00039 0.00038 0.00034 0.00035 0.00033 0.00030 0.00032 0.00030 0.00026 0.00029 0.00016 0.00033 0.00021 0.00007 0.00024 0.00026 0.00013 0.00030 -0.00042 -0.00046 -0.00036 -0.00041 -0.00045 -0.00036 -0.00035 -0.00039 -0.00030 -0.00022 -0.00022 -0.00016 -0.00014 -0.00014 -0.00007 -0.00022 -0.00022 -0.00015 0.00001 0.00009 -0.00001 0.00001 0.00008 -0.00002 -0.00007 0.00000 -0.00010 0.00020 -0.00010 0.00046 0.00022 -0.00008 0.00048 0.00010 -0.00019 0.00037 0.00011 -0.00007 0.00033 0.00002 -0.00015 0.00024 0.00017 0.00000 0.00040 -0.00006 -0.00058 0.00050 0.00011 -0.00042 0.00066 -0.00018 -0.00070 0.00038 3.64948 3.29016 2.79368 1.93665 1.93823 2.26740 2.92026 2.92033 2.09806 2.09793 2.92046 2.09787 2.09790 2.92023 2.09815 2.09803 2.92021 2.09770 2.09776 2.92061 2.09818 2.09752 2.92177 2.09711 2.09711 2.91922 2.09853 2.09812 2.92837 2.09639 2.09634 2.91421 2.10037 2.09225 2.89869 2.09336 2.09332 2.11507 2.09301 2.08160 2.08160 1.73809 1.99840 1.98096 1.94953 1.97846 1.90720 1.90728 1.90654 1.90641 1.85382 1.97621 1.90701 1.90702 1.90765 1.90764 1.85437 1.97688 1.90735 1.90722 1.90730 1.90708 1.85399 1.97614 1.90642 1.90641 1.90810 1.90810 1.85474 1.97870 1.90695 1.90781 1.90634 1.90619 1.85368 1.97186 1.90776 1.90772 1.90826 1.90818 1.85651 1.97338 1.90613 1.90596 1.91246 1.90773 1.85439 1.96379 1.90712 1.90722 1.91170 1.91159 1.85948 1.97463 1.90561 1.92592 1.90499 1.88973 1.85931 1.93934 1.90811 1.90827 1.91859 1.91846 1.86971 1.93266 1.98817 1.88366 1.89464 1.90055 1.86128 1.89099 1.86101 1.86103 1.96117 1.96120 1.92255 3.17397 3.12609 -3.13902 -1.02437 1.02946 2.97725 -1.16464 0.89856 -1.03902 1.10227 -3.11772 -3.14119 1.01142 -1.01063 -1.01038 -3.14094 1.12019 1.01127 -1.11929 -3.14135 -3.14112 1.01123 -1.01067 1.01087 -1.11996 3.14132 -1.00992 -3.14075 1.12053 -3.14155 -1.01087 1.01096 -1.01134 1.11933 3.14117 1.01141 -3.14110 -1.11926 -3.14052 -1.00996 1.01168 -1.00966 1.12090 -3.14065 1.01214 -3.14049 -1.11885 -3.14061 1.01364 -1.01180 1.01284 -1.11610 -3.14154 -1.01088 -3.13982 1.11793 -3.13760 1.01140 -1.00960 1.01469 -1.11949 -3.14049 -1.00571 -3.13989 1.12229 -3.14109 1.01464 -1.01371 -1.01243 -3.13988 1.11495 1.01353 -1.11392 3.14092 -3.13647 -1.01138 1.02655 -1.00583 1.11926 -3.12600 1.01971 -3.13839 -1.10046 -3.13993 1.02254 -1.01926 -1.01508 -3.13579 1.10559 1.01836 -1.10236 3.13902 -3.14011 0.94832 -1.07163 1.01764 -1.17712 3.08612 -0.99969 3.08874 1.06879 -3.14003 1.09160 -1.08842 -1.02545 -3.07701 1.02615 1.02846 -1.02310 3.08006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000031 0.007928 0.001562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.262836e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 14 41 42 16 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 1.9317 1.7417 1.4785 1.0249 1.0257 1.1999 1.5453 1.5453 1.1102 1.1102 1.5454 1.1101 1.1102 1.5453 1.1103 1.1102 1.5453 1.1101 1.1101 1.5455 1.1103 1.11 1.5462 1.1097 1.1097 1.5447 1.1105 1.1103 1.5496 1.1093 1.1093 1.5421 1.1115 1.1072 1.534 1.1077 1.1077 1.1192 1.1076 1.1015 1.1015 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 15 14 14 41 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 2 2 2 12 12 37 1 1 1 13 13 39 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 41 42 42 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 99.5391 114.4737 113.4699 111.6756 113.3479 109.2783 109.2798 109.2411 109.23 106.216 113.2194 109.2637 109.2687 109.3007 109.3032 106.2476 113.2598 109.2861 109.276 109.2847 109.2671 106.2255 113.215 109.2308 109.2336 109.3261 109.3296 106.2699 113.3608 109.2638 109.3105 109.2297 109.2195 106.2075 112.969 109.3095 109.3096 109.3329 109.3313 106.3744 113.0524 109.2198 109.2046 109.5775 109.3094 106.2495 112.5178 109.2682 109.2719 109.533 109.5251 106.5459 113.1388 109.1799 110.3437 109.1462 108.2742 106.5387 111.0935 109.3342 109.345 109.9209 109.9147 107.1451 110.6984 113.9184 107.9295 108.5661 108.8988 106.6552 108.3379 106.6072 106.607 112.3673 112.3689 110.2 -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 = 0.0001|-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 = 0.0001|-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 A77 1 16 3 39 -1 181.7766 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 16 16 16 41 41 41 42 42 42 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 13 39 40 12 37 38 12 37 38 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 2 37 38 2 37 38 2 37 38 1 39 40 1 39 40 1 39 -179.8762 -58.731 58.977 170.7288 -66.5928 51.6394 -59.4761 63.2023 -178.5654 -179.9987 57.9338 -57.9244 -57.9095 -179.9769 64.1649 57.9252 -64.1422 -180.0004 -179.9612 57.948 -57.9003 57.9288 -64.162 179.9897 -57.8573 -179.9482 64.2035 -179.9797 -57.9065 57.9405 -57.933 64.1402 179.9872 57.9652 -179.9616 -64.1147 -179.9608 -57.888 57.9455 -57.8692 64.2036 -179.9629 57.9734 -179.9538 -64.1203 -179.9605 58.0678 -57.9908 58.0195 -63.9522 -180.0108 -57.9343 -179.9061 64.0354 -179.7474 57.9755 -57.8248 58.1608 -64.1163 -179.9166 -57.6031 -179.8802 64.3196 -179.9587 58.1475 -58.0724 -58.0001 -179.8939 63.8862 58.0838 -63.81 179.9701 -179.7073 -57.9528 58.8176 -57.6304 64.1241 -179.1055 58.4289 -179.8166 -63.0462 -179.9159 58.5934 -58.4257 -58.1724 -179.6631 63.3178 58.3416 -63.1492 179.8318 -179.9212 54.3385 -61.419 58.3054 -67.4349 176.8076 -57.2881 176.9717 61.2141 -179.907 62.5774 -62.3908 -58.7602 -176.2758 58.7561 58.9367 -58.5789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 216.21749999999992 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74105 1.22735 0.97751 1.00781 1.09906 0.78920 1.78810 1.79636 1.81204 0.21199 0.21087 0.20817 0.57617 0.67979 0.88210 0.22986 0.51649 0.89604 1.15944 0.83098 0.84719 0.79149 0.91666 0.99077 1.14117 0.16382 0.25682 0.44045 1.16038 0.82964 0.95332 0.70444 0.98002 0.88945 0.86864 0.15034 0.18204 0.22428 1.17429 0.81420 0.72381 0.61261 0.86703 0.87943 0.91509 0.05106 0.14073 0.21766 1.17429 0.81420 0.72374 0.61312 0.86658 0.87967 0.91541 0.05089 0.14065 0.21719 1.17429 0.81420 0.72379 0.61232 0.86727 0.87942 0.91480 0.05042 0.14135 0.21633 1.17429 0.81420 0.72374 0.61398 0.86608 0.87968 0.91619 0.05060 0.13956 0.21569 1.17429 0.81420 0.72407 0.61215 0.86632 0.87932 0.91555 0.04763 0.14012 0.21538 1.17429 0.81420 0.72395 0.61492 0.86358 0.88042 0.91805 0.04850 0.13832 0.21109 1.17428 0.81422 0.72359 0.61231 0.86649 0.88039 0.91594 0.05014 0.14045 0.20268 1.17429 0.81420 0.72403 0.61787 0.85895 0.88082 0.92111 0.04977 0.13464 0.20401 1.17429 0.81421 0.72562 0.60448 0.86189 0.87926 0.92112 0.05307 0.14264 0.19327 1.17427 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162.5013 -0.1158 21.0704 -0.7904 -4008.2358 -3852.6114 -93.1798 189.2571 -9.6848 70.8111 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 0 0 0 0 0 216.21749999999992 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,2,3,1/CRV:13.2,15.1/rA:42SNN1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s13;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.936078 0.000000 2.941218 19.061609 0.000000 9.319886 7.643791 11.433888 0.000000 7.966018 8.979179 10.256869 1.545287 0.000000 10.547295 6.414671 12.809221 1.545323 2.582383 0.000000 6.765527 10.224281 8.863251 2.580535 1.545392 3.964366 0.000000 11.886552 5.062767 14.008385 2.581068 3.964641 1.545277 5.161601 0.000000 5.387883 11.549500 7.725755 3.962997 2.580445 5.162827 1.545258 6.508179 0.000000 13.129399 3.872728 15.371440 3.964953 5.165075 2.582694 6.509873 1.545477 7.745517 0.000000 4.247538 12.801647 6.302985 5.157952 3.961407 6.506336 2.577420 7.739012 1.546152 9.072368 0.000000 14.455617 2.485136 16.581038 5.158729 6.507197 3.962348 7.739251 2.577671 9.071079 1.544745 10.316650 0.000000 2.819487 14.117778 5.250961 6.501681 5.154723 7.737106 3.958323 9.067066 2.574282 10.319798 1.549589 11.636623 0.000000 15.705324 1.478498 17.931993 6.503242 7.741224 5.158853 9.068915 3.957451 10.321657 2.576170 11.638463 1.542137 12.895939 0.000000 1.931722 15.344272 3.797215 7.700666 6.469789 9.034936 5.120150 10.281710 3.928552 11.607719 2.542745 12.859323 1.534047 14.176915 0.000000 1.741714 18.150910 1.199905 10.507564 9.263802 11.835760 7.927126 13.088541 6.701391 14.411482 5.349819 15.666078 4.168818 16.982199 2.807178 0.000000 9.465474 7.720917 11.435200 1.110243 2.180233 2.179782 2.808899 2.809190 4.250879 4.251662 5.274908 5.276058 6.681653 6.680169 7.777637 10.560285 0.000000 9.465017 7.718852 11.437128 1.110170 2.180198 2.179584 2.809017 2.808425 4.250748 4.251479 5.275212 5.273474 6.681482 6.680255 7.778258 10.561292 1.775816 0.000000 8.020073 9.112449 10.429322 2.179967 1.110142 2.811212 2.180539 4.252698 2.809319 5.283898 4.250894 6.686981 5.272288 7.822474 6.653164 9.397094 3.095612 2.535387 0.000000 8.020723 9.114100 10.427392 2.180045 1.110158 2.811224 2.180584 4.253144 2.809618 5.283906 4.250699 6.688932 5.272622 7.822263 6.652606 9.396122 2.535641 3.095623 1.776094 0.000000 10.589814 6.600906 12.947289 2.180399 2.811744 1.110287 4.253307 2.180340 5.282147 2.811429 6.687458 4.252912 7.817256 5.278343 9.167837 11.940741 2.535424 3.095467 3.135334 2.583601 0.000000 10.588718 6.599277 12.948357 2.180221 2.811187 1.110224 4.252878 2.180065 5.281409 2.811941 6.687098 4.250506 7.816446 5.279224 9.167728 11.940977 3.095485 2.535319 2.583015 3.134541 1.776006 0.000000 6.965446 10.279185 8.868867 2.808079 2.179566 4.250712 1.110051 5.277689 2.180683 6.686951 2.806137 7.814888 4.248509 9.195348 5.237549 7.999628 3.131244 2.579154 2.535227 3.095462 4.786221 4.444211 0.000000 6.965848 10.280952 8.866309 2.808403 2.179629 4.250936 1.110086 5.278340 2.180756 6.687215 2.805536 7.816857 4.248575 9.195443 5.236528 7.998174 2.579331 3.131898 3.095481 2.535159 4.444531 4.786033 1.776222 0.000000 12.000120 5.179889 14.008387 2.809239 4.251994 2.180081 5.278661 1.110304 6.686607 2.179814 7.816521 2.806720 9.196095 4.243475 10.338503 13.129884 2.579931 3.131096 4.786617 4.445615 2.536016 3.095630 5.455545 5.159260 0.000000 12.000258 5.176680 14.010666 2.810286 4.252552 2.180425 5.279537 1.109953 6.687080 2.179421 7.817439 2.802041 9.196513 4.243300 10.339632 13.131326 3.133225 2.580421 4.445277 4.787432 3.095963 2.535669 5.159573 5.457460 1.775592 0.000000 5.465706 11.654868 7.951109 4.251779 2.810318 5.282482 2.180233 6.688813 1.109733 7.826817 2.181320 9.202288 2.800341 10.384333 4.221536 6.882411 4.786061 4.443815 2.582160 3.134806 5.463088 5.165174 2.535174 3.095978 7.039801 6.812185 0.000000 5.466770 11.655861 7.949094 4.251592 2.809717 5.282001 2.180235 6.688823 1.109736 7.826382 2.181300 9.203415 2.800979 10.383761 4.221053 6.881476 4.444269 4.785764 3.133406 2.581822 5.165421 5.461394 3.095918 2.535812 6.812294 7.040207 1.776901 0.000000 13.163858 4.173282 15.486728 4.252700 5.283683 2.811366 6.689747 2.179819 7.825777 1.110483 9.203191 2.183807 10.380258 2.807439 11.711565 14.497953 4.443759 4.785949 5.463893 5.166561 2.582963 3.135982 7.039528 6.811538 2.534222 3.094859 7.950364 7.748377 0.000000 13.161830 4.171852 15.486934 4.251987 5.282134 2.809864 6.688712 2.179465 7.824120 1.110272 9.202112 2.180182 10.378536 2.809391 11.710636 14.497294 4.785448 4.444034 5.165017 5.461410 3.132749 2.582003 6.811119 7.038768 3.094937 2.534937 7.747173 7.947389 1.776479 0.000000 4.559830 12.846424 6.308647 5.275262 4.248143 6.683917 2.806190 7.816885 2.180195 9.199621 1.109348 10.374483 2.186641 11.736538 2.770739 5.455477 5.156094 5.454363 4.784049 4.441159 6.809210 7.037247 3.131219 2.576764 7.736020 7.938728 3.095639 2.534112 9.290843 9.458718 0.000000 4.559294 12.844952 6.311595 5.274849 4.248214 6.683871 2.805646 7.816309 2.180223 9.199522 1.109322 10.372914 2.186518 11.736551 2.771960 5.457183 5.453005 5.156002 4.442140 4.783937 7.037552 6.809426 2.576850 3.129292 7.936601 7.736417 2.534694 3.095636 9.459694 9.290607 1.778250 0.000000 14.546816 2.718574 16.578287 5.274193 6.684135 4.248739 7.815313 2.804567 9.197718 2.179391 10.372375 1.111469 11.735118 2.176669 12.902203 15.698032 5.154944 5.449338 7.036867 6.811351 4.444878 4.783964 7.933282 7.734259 2.575028 3.123321 9.458459 9.291637 2.538814 3.095925 10.311009 10.461073 0.000000 14.568682 2.695125 16.603676 5.298116 6.705697 4.268698 7.839059 2.827808 9.219748 2.191157 10.396078 1.107151 11.757342 2.162109 12.926033 15.722124 5.477407 5.177768 6.828601 7.058492 4.802795 4.458814 7.756916 7.960373 3.152094 2.597354 9.310671 9.480454 3.105222 2.542571 10.487731 10.333757 1.778128 0.000000 2.968597 14.203687 5.575802 6.681125 5.274415 7.817944 4.246016 9.197135 2.805167 10.381247 2.182859 11.738768 1.107722 12.946325 2.176770 4.453737 7.033463 6.804052 5.156160 5.455430 7.942316 7.739172 4.438162 4.782252 9.455338 9.286412 2.574001 3.130636 10.475700 10.321170 3.098821 2.535596 11.939967 11.827557 0.000000 2.970191 14.204018 5.574142 6.680605 5.273190 7.816819 4.245737 9.196692 2.803999 10.380177 2.182982 11.739178 1.107699 12.945160 2.176673 4.453103 6.804691 7.032800 5.452770 5.155241 7.738840 7.939500 4.781941 4.439282 9.286447 9.455276 3.127604 2.573419 10.321795 10.471817 2.537012 3.098808 11.807550 11.961807 1.782550 0.000000 15.692444 2.186400 17.994162 6.648282 7.780337 5.237167 9.162417 4.216674 10.341258 2.768350 11.703133 2.174831 12.903468 1.119202 14.223829 17.017025 6.777153 7.001070 7.899468 7.701512 5.117936 5.411694 9.420222 9.255090 4.418756 4.754533 10.432976 10.283325 2.535120 3.085100 11.774696 11.905290 2.548422 3.082454 12.978009 12.856740 0.000000 15.759389 2.102600 18.052959 6.700643 7.844884 5.300118 9.219189 4.257993 10.406392 2.825101 11.762307 2.170572 12.968952 1.107581 14.284542 17.078835 7.048918 6.814691 7.768577 7.974704 5.489203 5.185709 9.301082 9.474187 4.788780 4.436344 10.350633 10.505802 3.166098 2.604079 11.962394 11.825811 3.087026 2.489183 12.924560 13.048691 1.786035 0.000000 2.482137 15.456001 3.742749 7.853194 6.715691 9.232885 5.311415 10.414356 4.277814 11.778108 2.841800 12.979925 2.202841 14.329080 1.101460 2.934170 7.773401 7.978283 7.067181 6.835204 9.321237 9.492190 5.496074 5.194091 10.353327 10.508747 4.808814 4.461314 11.847391 11.981730 2.617402 3.174292 12.928338 13.076664 3.109832 2.539164 14.351071 14.519764 0.000000 2.482133 15.454213 3.746111 7.852178 6.715536 9.232615 5.310192 10.413283 4.277704 11.777773 2.840326 12.978074 2.202860 14.328817 1.101459 2.936435 7.975483 7.772953 6.836930 7.066567 9.492091 9.321939 5.193808 5.492325 10.505515 10.353370 4.463298 4.808365 11.982388 11.847349 3.170020 2.617013 13.049433 12.950702 2.540397 3.109834 14.460083 14.405571 1.806727 0.000000 17.795411 1.024894 19.974632 8.543016 9.830057 7.250960 11.120571 5.967853 12.408485 4.674834 13.696325 3.406002 14.981620 2.119403 16.238245 19.045236 8.665144 8.633396 9.905797 9.933363 7.389108 7.352620 11.188809 11.213514 6.142806 6.097649 12.470121 12.491681 4.885955 4.831417 13.771248 13.751145 3.707049 3.611558 15.032548 15.049893 2.591010 2.407547 16.374644 16.357080 0.000000 17.057901 1.025733 19.107979 7.762405 9.146346 6.627944 10.325101 5.216304 11.690433 4.186404 12.891463 2.739088 14.242194 2.108569 15.426263 18.225520 7.691910 7.873336 9.398986 9.247444 6.765457 6.971835 10.407443 10.271102 5.112233 5.381349 11.890529 11.770830 4.399699 4.712424 12.847790 12.957009 2.537827 3.031169 14.406314 14.307027 2.557975 2.990312 15.465140 15.556709 1.696794 0.000000 4.1671916 0.0566072 0.0560942 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= 191 192 192 193 193 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 56358 LenC2= 8311 LenP2D= 25679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.15D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 189 191 192 192 193 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1017.07927510305 -1017.10256152955 -0.023286426495 -1017.37878187695 -0.276220347402 -1016.52498733304 0.853794543911 -1017.45994643439 -0.934959101349 -1017.55041077639 -0.090464342000 -1017.55061182289 -0.000201046510 -1017.55070867503 -0.000096852136 -1017.55071466387 -0.000005988835 -1017.55108344782 -0.000368783958 -1017.55108353485 -0.000000087021 -1017.55108356040 -0.000000025558 -1017.55108361527 -0.000000054862 -1017.55108363384 -0.000000018580 -1017.55108363410 -0.000000000254 -1017.55108363411 -0.000000000009 -1017.55108363 16 1.013724762174e+03 -4.473748978968e+03 1.397275081445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07558786e+00 -5.18766558e-01 5.46797211e-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 38 39 40 41 42 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005971834 -0.030675909 -0.000570596 0.006816883 -0.008259218 -0.002595748 0.080919036 0.058197809 0.001081683 -0.000078983 -0.006386415 -0.000203685 0.000172167 0.006254653 0.000046297 0.000042346 0.006500425 0.000010186 0.000149910 -0.005813125 -0.000134702 -0.000278901 -0.006084264 -0.000424289 0.000278000 0.004801191 0.000051542 -0.000035107 0.005382637 0.000632028 0.001497846 -0.003010769 -0.000091391 -0.004591842 -0.005274381 -0.004558114 -0.006251972 -0.000670946 0.000015615 -0.006092625 0.007536310 -0.008065706 -0.015527078 0.020165230 0.000314489 -0.058657948 -0.042567565 -0.000805933 0.000014986 -0.000055650 0.002034350 -0.000001874 -0.000079217 -0.001934491 0.000023915 0.000098920 -0.001941048 0.000037496 0.000030826 0.002000806 0.000016374 -0.000052198 0.002080866 -0.000000025 0.000068617 -0.001946779 0.000005256 -0.000129235 -0.001894715 0.000015864 -0.000138144 0.001932250 0.000031250 -0.000045857 0.002121304 -0.000056619 -0.000224277 -0.001751043 0.000090176 0.000306786 -0.001767391 0.000099348 0.000265446 0.001802186 0.000340270 -0.000394782 0.002129246 -0.000088901 0.000290071 -0.001646694 -0.000158984 -0.000361007 0.001631192 -0.000167016 -0.000340704 -0.001621514 -0.000247832 -0.000082501 0.003614691 -0.001283644 -0.002597073 -0.000115103 0.000991664 0.001970971 0.000117158 0.000994232 0.002002429 -0.000057697 0.002141118 -0.001548391 0.003519322 0.001681206 0.002836391 0.002838740 0.000709824 -0.003677621 -0.000099432 0.000685301 -0.003665548 0.000014110 -0.013143319 -0.006394333 -0.004660357 0.002936367 0.011820415 0.008898367 0.080919036 0.011978864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1017.56377254319 -1017.56381096415 -0.000038420960 -1017.56380727104 0.000003693104 -1017.56421524399 -0.000407972946 -1017.56421092527 0.000004318716 -1017.56421570476 -0.000004779485 -1017.56421580953 -0.000000104772 -1017.56421584216 -0.000000032625 -1017.56421584293 -0.000000000779 -1017.56421584304 -0.000000000106 -1017.56421584304 -0.000000000002 -1017.56421584 11 1.013036543019e+03 -4.439243429174e+03 1.380466002474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 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 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 -88.136034 -14.020769 -13.965934 -9.960810 -9.956060 -9.921989 -9.913543 -9.910576 -9.901166 -9.895523 -9.891914 -9.889365 -9.887745 -9.886937 -9.886720 -9.883523 -7.736417 -5.760489 -5.754368 -5.745027 -0.838479 -0.790788 -0.768818 -0.738802 -0.725176 -0.706737 -0.682038 -0.651854 -0.617687 -0.582528 -0.552731 -0.535515 -0.521697 -0.512708 -0.511227 -0.460451 -0.452453 -0.436637 -0.429961 -0.416967 -0.402504 -0.396691 -0.391041 -0.380887 -0.375990 -0.365474 -0.354607 -0.351183 -0.342515 -0.335363 -0.330897 -0.323596 -0.317096 -0.309851 -0.307958 -0.301848 -0.299056 -0.294811 -0.288073 -0.285385 -0.283920 -0.279308 -0.276537 -0.272782 -0.258451 -0.230000 -0.168110 -0.060513 -0.015060 -0.003066 0.014908 0.067253 0.071348 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1.149405 1.164570 1.170299 1.172808 1.175388 1.179189 1.189934 1.209664 1.251125 1.295051 1.320763 1.330995 1.382184 1.437386 1.497243 1.564134 5.091785 5.103027 5.209375 7.343747 22.430354 22.473719 22.510040 22.545907 22.570959 22.593989 22.616719 22.636937 22.653837 22.668651 22.680961 22.687855 22.691236 31.471022 31.473427 191.585318 121.096295 22.048158 22.050156 15.950556 15.957264 15.957849 15.960213 15.958158 15.958088 15.958074 15.958091 15.958101 15.958118 15.958538 15.957823 15.957746 18.393520 17.452226 17.462231 17.474865 2.220752 1.765240 1.698047 1.473622 1.459658 1.494341 1.499563 1.506290 1.520697 1.526245 1.439881 1.311801 1.260217 1.244697 1.218691 1.842350 0.848549 1.087898 0.898825 0.926959 1.046066 1.133926 1.167685 1.326407 1.035646 1.221348 1.254173 1.257569 1.371871 1.223249 1.241284 1.246883 1.241775 1.367231 1.490059 1.496110 1.405538 1.099420 1.230719 1.536072 1.121056 1.173341 1.042825 1.010666 1.598224 1.895655 1.613085 1.876575 2.457481 1.867628 1.922838 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2.573256 2.556985 2.556941 2.560102 2.575665 2.601119 2.564700 2.643318 2.715017 2.703217 2.831510 3.602040 3.105984 2.888951 2.923468 2.871215 2.823112 2.838909 13.833200 13.877795 13.888716 29.731696 57.408876 57.414020 57.415170 57.414784 57.412811 57.408924 57.402996 57.394982 57.387083 57.381405 57.376229 57.374781 57.371029 80.061805 80.073685 495.175248 1.013036543019D+03 PT1347.300S Tue Oct 3 20:48:36 2017 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 38 39 40 41 42 S N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.350049 -0.538779 0.057458 -0.395905 -0.395740 -0.394206 -0.393997 -0.389020 -0.387320 -0.380493 -0.379685 -0.369850 -0.354952 -0.421669 -0.707343 -0.421038 0.199091 0.200169 0.200127 0.199629 0.198125 0.199146 0.200344 0.199904 0.196689 0.200320 0.200650 0.200373 0.192741 0.196429 0.202145 0.202416 0.186998 0.220393 0.225786 0.225690 0.183570 0.209910 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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 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0.51378 0.29489 0.51372 0.29079 0.51351 0.28909 0.51353 0.28927 0.51366 0.29821 0.51357 0.29656 0.51308 0.28698 0.51308 0.28673 0.51358 0.30579 0.51196 0.26956 0.51136 0.26722 0.51138 0.26724 0.51467 0.30791 0.51651 0.27705 0.50975 0.20640 0.50975 0.20630 0.50378 0.22473 0.50320 0.23875 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 38 39 40 41 42 S N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.289303 -0.570329 0.010464 -0.385592 -0.386308 -0.384576 -0.384221 -0.379284 -0.380841 -0.372254 -0.371768 -0.359358 -0.339391 -0.394750 -0.670968 -0.360092 0.194072 0.195074 0.195277 0.194889 0.192908 0.193877 0.195805 0.195414 0.191331 0.195484 0.197397 0.197201 0.188124 0.189873 0.199941 0.200189 0.180633 0.218472 0.221415 0.221380 0.177423 0.206445 0.283850 0.283947 0.271492 0.258052 0.00000 -2.25235906e+00 -6.05296355e-01 4.03370457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7249 -1.5385 1.0253 6.0161 -176.5355 -112.1276 -107.4509 -3.5009 -10.0879 2.1781 -44.4975 19.9104 24.5871 -3.5009 -10.0879 2.1781 -1055.3680 21.2965 -0.3180 -42.3272 -171.8610 97.0386 -32.6719 9.4098 1.8182 -21.0824 -30606.3864 -444.5166 -196.7898 -511.1670 -891.8911 126.2520 0.1198 33.4668 -0.9636 -4276.5053 -3974.5054 -95.9800 200.7356 -8.3923 57.8018 0 -1017.5642158 4.437E-9 6.395E-5 -33.0828275,14.8028989,18.2799286,-2.602814,-7.5001418,1.6193694 C01 [X(C13H26N2S1)] -2.2523591 -0.6052964 0.4033705 @ 0.000087243 0.000340928 -0.000006057 -0.000000385 -0.000101827 0.000067966 0.000107970 0.000044764 -0.000021701 -0.000001110 -0.000024094 -0.000001385 0.000000588 0.000026525 0.000001047 -0.000002331 0.000024597 0.000000480 -0.000001691 -0.000028253 -0.000000634 0.000006842 -0.000035585 0.000001692 0.000044235 0.000035322 0.000003114 -0.000009056 0.000030036 -0.000000764 -0.000025620 -0.000047314 0.000001305 -0.000006435 -0.000068065 -0.000003623 0.000068902 0.000114520 0.000002173 -0.000062697 0.000145985 -0.000047447 0.000137520 -0.000322387 -0.000006488 -0.000309605 -0.000255692 0.000032514 -0.000000524 0.000000423 0.000002451 -0.000000094 -0.000002230 -0.000007501 0.000000292 -0.000002236 -0.000002178 -0.000000576 0.000003485 0.000006909 -0.000001564 0.000003860 0.000007215 0.000001598 -0.000002316 -0.000002238 -0.000000750 -0.000001468 -0.000006770 -0.000000574 0.000000597 0.000000876 -0.000001510 0.000002001 0.000002972 -0.000000541 -0.000004561 -0.000009272 -0.000004698 -0.000006931 -0.000000687 -0.000003778 -0.000001506 0.000005424 0.000005304 0.000000863 0.000009023 -0.000002887 -0.000000418 -0.000002834 0.000001505 0.000010913 -0.000001120 0.000001996 0.000007387 -0.000003756 0.000000050 0.000010634 -0.000002187 -0.000005347 0.000005924 -0.000002014 -0.000008872 -0.000024060 0.000002022 -0.000010445 -0.000020277 0.000004944 0.000011900 -0.000013299 0.000021000 0.000003533 -0.000006575 0.000015637 -0.000015998 0.000070740 -0.000005107 -0.000018187 0.000065584 0.000004781 0.000016692 0.000024433 -0.000025988 -0.000000897 -0.000000425 -0.000033793 216.21749999999992 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,2,3,1/CRV:13.2,15.1/rA:42SNN1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s13;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000116401 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H26N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.21749999999992 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,2,3,1/CRV:13.2,15.1/rA:42SNN1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s13;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20628.inp" -scrdir="/scratch/" chk=000116401-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 000116401 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000346 0.000065 0.079094 0.011622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.297447e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.1766505128 220 500 220 67 67 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 42 42 42 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 0 0 0 0 0 216.21749999999992 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,2,3,1/CRV:13.2,15.1/rA:42SNN1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s13;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.936077 0.000000 2.941218 19.061609 0.000000 9.319886 7.643790 11.433888 0.000000 7.966018 8.979179 10.256869 1.545287 0.000000 10.547295 6.414671 12.809221 1.545323 2.582384 0.000000 6.765528 10.224281 8.863251 2.580534 1.545392 3.964366 0.000000 11.886551 5.062768 14.008384 2.581068 3.964641 1.545276 5.161600 0.000000 5.387884 11.549500 7.725755 3.962998 2.580444 5.162827 1.545258 6.508179 0.000000 13.129399 3.872728 15.371440 3.964953 5.165075 2.582693 6.509872 1.545477 7.745516 0.000000 4.247538 12.801647 6.302984 5.157952 3.961407 6.506336 2.577421 7.739012 1.546152 9.072368 0.000000 14.455617 2.485135 16.581038 5.158729 6.507198 3.962348 7.739251 2.577672 9.071079 1.544745 10.316650 0.000000 2.819487 14.117778 5.250961 6.501681 5.154722 7.737106 3.958323 9.067066 2.574282 10.319797 1.549589 11.636623 0.000000 15.705324 1.478498 17.931992 6.503241 7.741224 5.158852 9.068914 3.957451 10.321656 2.576170 11.638463 1.542136 12.895939 0.000000 1.931722 15.344272 3.797215 7.700666 6.469789 9.034936 5.120151 10.281709 3.928552 11.607718 2.542744 12.859324 1.534047 14.176914 0.000000 1.741714 18.150910 1.199905 10.507565 9.263802 11.835760 7.927127 13.088540 6.701391 14.411482 5.349819 15.666078 4.168819 16.982199 2.807178 0.000000 9.465474 7.720917 11.435200 1.110243 2.180233 2.179782 2.808898 2.809189 4.250879 4.251661 5.274909 5.276058 6.681653 6.680168 7.777637 10.560286 0.000000 9.465017 7.718852 11.437128 1.110169 2.180198 2.179583 2.809017 2.808424 4.250748 4.251478 5.275212 5.273474 6.681482 6.680254 7.778258 10.561293 1.775816 0.000000 8.020073 9.112449 10.429322 2.179968 1.110142 2.811212 2.180540 4.252698 2.809319 5.283897 4.250895 6.686981 5.272288 7.822474 6.653164 9.397094 3.095613 2.535387 0.000000 8.020723 9.114100 10.427392 2.180046 1.110158 2.811225 2.180584 4.253144 2.809618 5.283905 4.250699 6.688932 5.272622 7.822263 6.652606 9.396122 2.535641 3.095622 1.776094 0.000000 10.589815 6.600906 12.947289 2.180399 2.811744 1.110288 4.253307 2.180340 5.282147 2.811428 6.687458 4.252912 7.817256 5.278342 9.167837 11.940742 2.535424 3.095466 3.135334 2.583601 0.000000 10.588718 6.599277 12.948356 2.180221 2.811187 1.110224 4.252878 2.180065 5.281408 2.811941 6.687098 4.250506 7.816445 5.279223 9.167728 11.940977 3.095485 2.535319 2.583015 3.134541 1.776007 0.000000 6.965446 10.279186 8.868867 2.808079 2.179566 4.250712 1.110050 5.277689 2.180682 6.686951 2.806137 7.814889 4.248508 9.195348 5.237549 7.999627 3.131244 2.579155 2.535228 3.095461 4.786222 4.444211 0.000000 6.965848 10.280953 8.866309 2.808404 2.179629 4.250937 1.110086 5.278340 2.180755 6.687215 2.805537 7.816858 4.248575 9.195443 5.236527 7.998174 2.579332 3.131898 3.095481 2.535160 4.444532 4.786034 1.776222 0.000000 12.000120 5.179889 14.008387 2.809239 4.251994 2.180081 5.278661 1.110304 6.686607 2.179814 7.816522 2.806720 9.196095 4.243475 10.338503 13.129884 2.579931 3.131096 4.786617 4.445615 2.536015 3.095631 5.455546 5.159261 0.000000 12.000258 5.176681 14.010665 2.810285 4.252552 2.180425 5.279537 1.109953 6.687080 2.179421 7.817439 2.802042 9.196512 4.243300 10.339632 13.131326 3.133225 2.580420 4.445277 4.787432 3.095963 2.535669 5.159573 5.457460 1.775592 0.000000 5.465706 11.654868 7.951109 4.251779 2.810318 5.282482 2.180233 6.688813 1.109733 7.826816 2.181320 9.202289 2.800341 10.384333 4.221537 6.882411 4.786061 4.443815 2.582160 3.134806 5.463089 5.165173 2.535174 3.095979 7.039801 6.812185 0.000000 5.466770 11.655861 7.949094 4.251592 2.809716 5.282001 2.180236 6.688823 1.109736 7.826382 2.181301 9.203415 2.800979 10.383761 4.221053 6.881476 4.444269 4.785764 3.133406 2.581821 5.165422 5.461394 3.095918 2.535812 6.812294 7.040206 1.776901 0.000000 13.163857 4.173282 15.486727 4.252699 5.283683 2.811366 6.689746 2.179819 7.825777 1.110483 9.203191 2.183807 10.380257 2.807439 11.711565 14.497953 4.443759 4.785948 5.463893 5.166561 2.582963 3.135982 7.039528 6.811538 2.534222 3.094859 7.950363 7.748377 0.000000 13.161829 4.171852 15.486934 4.251987 5.282134 2.809864 6.688712 2.179465 7.824120 1.110273 9.202112 2.180182 10.378536 2.809391 11.710636 14.497294 4.785447 4.444033 5.165017 5.461410 3.132749 2.582003 6.811119 7.038768 3.094937 2.534938 7.747173 7.947388 1.776479 0.000000 4.559830 12.846424 6.308647 5.275262 4.248143 6.683917 2.806190 7.816884 2.180195 9.199620 1.109349 10.374483 2.186641 11.736537 2.770739 5.455477 5.156094 5.454363 4.784049 4.441159 6.809210 7.037247 3.131218 2.576763 7.736020 7.938727 3.095639 2.534112 9.290843 9.458717 0.000000 4.559294 12.844951 6.311595 5.274848 4.248213 6.683871 2.805647 7.816308 2.180223 9.199521 1.109322 10.372914 2.186519 11.736550 2.771960 5.457184 5.453005 5.156002 4.442140 4.783937 7.037552 6.809426 2.576849 3.129291 7.936601 7.736417 2.534694 3.095637 9.459694 9.290607 1.778250 0.000000 14.546816 2.718575 16.578287 5.274193 6.684135 4.248739 7.815313 2.804568 9.197718 2.179392 10.372376 1.111469 11.735118 2.176669 12.902203 15.698033 5.154943 5.449338 7.036867 6.811351 4.444877 4.783965 7.933282 7.734260 2.575028 3.123321 9.458459 9.291637 2.538815 3.095926 10.311009 10.461073 0.000000 14.568682 2.695125 16.603676 5.298115 6.705697 4.268698 7.839059 2.827808 9.219748 2.191157 10.396079 1.107152 11.757342 2.162109 12.926033 15.722124 5.477407 5.177768 6.828601 7.058493 4.802795 4.458814 7.756916 7.960373 3.152094 2.597354 9.310671 9.480454 3.105223 2.542572 10.487731 10.333756 1.778129 0.000000 2.968598 14.203687 5.575802 6.681125 5.274415 7.817944 4.246017 9.197135 2.805167 10.381247 2.182859 11.738768 1.107723 12.946324 2.176771 4.453738 7.033463 6.804052 5.156160 5.455429 7.942316 7.739171 4.438162 4.782252 9.455338 9.286411 2.574001 3.130636 10.475699 10.321169 3.098822 2.535597 11.939967 11.827557 0.000000 2.970190 14.204018 5.574142 6.680606 5.273190 7.816820 4.245738 9.196691 2.803999 10.380176 2.182982 11.739179 1.107699 12.945159 2.176673 4.453103 6.804691 7.032800 5.452771 5.155240 7.738841 7.939500 4.781940 4.439282 9.286447 9.455276 3.127604 2.573420 10.321795 10.471817 2.537012 3.098809 11.807551 11.961807 1.782550 0.000000 15.692444 2.186400 17.994162 6.648282 7.780337 5.237166 9.162417 4.216675 10.341258 2.768351 11.703134 2.174830 12.903468 1.119202 14.223829 17.017025 6.777153 7.001069 7.899468 7.701512 5.117936 5.411694 9.420222 9.255091 4.418756 4.754533 10.432976 10.283325 2.535121 3.085100 11.774696 11.905290 2.548422 3.082455 12.978009 12.856740 0.000000 15.759388 2.102600 18.052959 6.700642 7.844884 5.300118 9.219189 4.257994 10.406391 2.825101 11.762307 2.170572 12.968951 1.107582 14.284541 17.078835 7.048917 6.814690 7.768576 7.974704 5.489203 5.185709 9.301082 9.474187 4.788779 4.436344 10.350632 10.505801 3.166098 2.604079 11.962393 11.825810 3.087027 2.489183 12.924559 13.048691 1.786035 0.000000 2.482137 15.456001 3.742749 7.853194 6.715691 9.232885 5.311416 10.414355 4.277814 11.778108 2.841800 12.979925 2.202842 14.329079 1.101459 2.934170 7.773401 7.978283 7.067181 6.835204 9.321237 9.492190 5.496074 5.194090 10.353327 10.508746 4.808814 4.461314 11.847391 11.981730 2.617402 3.174292 12.928338 13.076664 3.109833 2.539163 14.351071 14.519763 0.000000 2.482134 15.454213 3.746111 7.852178 6.715536 9.232616 5.310193 10.413282 4.277704 11.777772 2.840326 12.978074 2.202861 14.328817 1.101459 2.936435 7.975483 7.772953 6.836931 7.066568 9.492091 9.321939 5.193807 5.492325 10.505516 10.353370 4.463298 4.808365 11.982387 11.847349 3.170021 2.617014 13.049433 12.950702 2.540398 3.109834 14.460084 14.405571 1.806727 0.000000 17.795411 1.024894 19.974631 8.543016 9.830057 7.250959 11.120570 5.967853 12.408485 4.674834 13.696325 3.406002 14.981619 2.119404 16.238244 19.045236 8.665144 8.633395 9.905797 9.933363 7.389107 7.352620 11.188809 11.213514 6.142805 6.097649 12.470120 12.491681 4.885955 4.831417 13.771247 13.751144 3.707049 3.611558 15.032547 15.049893 2.591010 2.407547 16.374643 16.357080 0.000000 17.057900 1.025734 19.107979 7.762404 9.146345 6.627944 10.325100 5.216304 11.690433 4.186404 12.891463 2.739087 14.242194 2.108569 15.426262 18.225519 7.691910 7.873335 9.398986 9.247444 6.765456 6.971835 10.407443 10.271102 5.112233 5.381349 11.890528 11.770830 4.399699 4.712425 12.847789 12.957008 2.537826 3.031170 14.406313 14.307026 2.557975 2.990312 15.465140 15.556709 1.696795 0.000000 C13H26N2S 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 0 0 0 0 0 216.21749999999992 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,2,3,1/CRV:13.2,15.1/rA:42SNN1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s13;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.1671906 0.0566072 0.0560942 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= 11628 NPrTT= 56358 LenC2= 8311 LenP2D= 25679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.15D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 189 191 191 192 193 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1017.10423690609 -1016.48217509210 0.622061813998 -1017.33145825618 -0.849283164083 -1017.51316776318 -0.181709506997 -1017.51481349093 -0.001645727758 -1017.56202470927 -0.047211218333 -1017.56373428193 -0.001709572664 -1017.56382609091 -0.000091808975 -1017.56385067224 -0.000024581330 -1017.56420977843 -0.000359106197 -1017.56420906592 0.000000712519 -1017.56420987638 -0.000000810462 -1017.56421010420 -0.000000227820 -1017.56421014606 -0.000000041866 -1017.56421014738 -0.000000001312 -1017.56421014741 -0.000000000036 -1017.56421014743 -0.000000000015 -1017.56421015 17 1.013036568099e+03 -4.439243438151e+03 1.380466009392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 939524096 MDV= 643857046 LenX= 643857046 LenY= 643808205 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= 24310 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909367. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.33D+02 6.33D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.78D+02 6.77D+00. 126 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.23D-01 1.56D-01. 125 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.69D-04 5.75D-03. 52 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 9.56D-08 3.97D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.45D-12 5.79D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 7.92D-16 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 561 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.160 10.154 146.653 0.601 0.943 122.101 324.376 32.354 268.324 1.553 1.788 213.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2020S Tue Oct 3 20:57:12 2017 -88.13603 -14.02077 -13.96593 -9.96081 -9.95606 -9.92199 -9.91354 -9.91058 -9.90117 -9.89552 -9.89191 -9.88936 -9.88774 -9.88694 -9.88672 -9.88352 -7.73642 -5.76049 -5.75437 -5.74503 -0.83848 -0.79079 -0.76882 -0.73880 -0.72518 -0.70674 -0.68204 -0.65185 -0.61769 -0.58253 -0.55273 -0.53551 -0.52170 -0.51271 -0.51123 -0.46045 -0.45245 -0.43664 -0.42996 -0.41697 -0.40250 -0.39669 -0.39104 -0.38089 -0.37599 -0.36547 -0.35461 -0.35118 -0.34251 -0.33536 -0.33090 -0.32360 -0.31710 -0.30985 -0.30796 -0.30185 -0.29906 -0.29481 -0.28807 -0.28539 -0.28392 -0.27931 -0.27654 -0.27278 -0.25845 -0.23000 -0.16811 -0.06051 -0.01506 -0.00307 0.01491 0.06725 0.07135 0.08062 0.08202 0.08652 0.09190 0.10048 0.11177 0.11486 0.12364 0.12790 0.13940 0.14126 0.14459 0.14632 0.14773 0.15589 0.15656 0.16368 0.17290 0.17457 0.18025 0.18265 0.18475 0.18896 0.19241 0.19461 0.19714 0.20130 0.20786 0.20951 0.22058 0.22788 0.23216 0.24020 0.24159 0.24416 0.24621 0.26540 0.26685 0.27022 0.28349 0.28502 0.29761 0.30391 0.30422 0.30742 0.31023 0.31421 0.32696 0.32894 0.33104 0.35000 0.35504 0.35633 0.37155 0.38072 0.38121 0.39252 0.39820 0.42106 0.42835 0.43592 0.44834 0.45171 0.45784 0.46430 0.48264 0.48625 0.50190 0.50350 0.51142 0.52369 0.53321 0.53419 0.54825 0.54893 0.55223 0.56151 0.57613 0.60008 0.62349 0.63749 0.67672 0.70582 0.73675 0.77327 0.79754 0.83099 0.84899 0.85686 0.87972 0.89166 0.93325 0.93430 0.94727 0.95743 0.95931 0.96548 0.98178 0.98442 0.99018 0.99724 1.00380 1.01961 1.02165 1.05288 1.09458 1.09827 1.10267 1.10681 1.13457 1.13696 1.14940 1.16457 1.17030 1.17281 1.17539 1.17919 1.18994 1.20967 1.25113 1.29505 1.32076 1.33100 1.38218 1.43739 1.49724 1.56413 5.09178 5.10302 5.20938 7.34375 22.43035 22.47372 22.51004 22.54591 22.57096 22.59399 22.61672 22.63694 22.65384 22.66865 22.68096 22.68786 22.69124 31.47102 31.47343 191.58532 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 38 39 40 41 42 S N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.289306 -0.570332 0.010466 -0.385590 -0.386305 -0.384573 -0.384219 -0.379279 -0.380838 -0.372256 -0.371765 -0.359352 -0.339397 -0.394729 -0.670964 -0.360098 0.194073 0.195071 0.195277 0.194886 0.192904 0.193878 0.195802 0.195415 0.191331 0.195480 0.197398 0.197198 0.188121 0.189874 0.199941 0.200187 0.180630 0.218468 0.221418 0.221379 0.177419 0.206438 0.283849 0.283947 0.271492 0.258050 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 N N C C C C C C C C C C C C C 0.289306 -0.040791 0.010466 0.003554 0.003858 0.002208 0.006997 0.007532 0.013758 0.005740 0.028362 0.039746 0.103401 -0.010872 -0.103169 -0.360098 0.00000 -2.24528357e+00 -6.24564329e-01 4.13348847e-01 2.56159645e+02 1.01544411e+01 1.46652732e+02 6.01236526e-01 9.42927300e-01 1.22101078e+02 -2.9740 -0.0015 -0.0010 -0.0002 6.5341 15.9480 19.1412 23.4213 38.6890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4288 19.2325 34.1644 46.2896 51.9250 59.0385 76.3068 85.7737 90.0371 106.9465 117.0682 124.9674 135.8841 145.0048 146.7325 158.4530 163.0948 205.2338 233.3766 260.6702 296.9258 356.4928 381.3304 392.3433 428.9741 460.0441 485.0378 506.7498 609.8754 631.2574 669.6141 723.6348 726.6933 733.7741 745.9128 763.2338 790.3497 829.9034 878.1262 927.3592 949.2285 979.8737 981.5654 990.4284 1015.9411 1023.7498 1032.4809 1051.0771 1063.5659 1069.0191 1075.5511 1080.3926 1081.9312 1084.2423 1101.7555 1121.1773 1185.0064 1195.0966 1207.6029 1218.8296 1232.0143 1241.7566 1253.7001 1264.7196 1275.7469 1279.2167 1284.4975 1285.9381 1293.8669 1296.1109 1299.4279 1301.9808 1303.8357 1320.3865 1338.6186 1350.0945 1354.9272 1357.0591 1358.5308 1387.7262 1449.8704 1461.2127 1461.6872 1464.2875 1465.0987 1466.7474 1469.6528 1475.3513 1481.4877 1486.6386 1490.1548 1494.6595 1637.8954 2100.1419 2862.0084 2950.8295 2951.3215 2952.8100 2953.9656 2956.5175 2959.1841 2962.4172 2966.1532 2969.9275 2984.5133 2986.1293 2988.5638 2994.0695 3001.2612 3006.7045 3010.8922 3021.6036 3032.2260 3040.6501 3041.2489 3048.2214 3053.3049 3125.6613 3448.2954 3575.7024 5.2804 5.5188 4.4050 3.2034 5.2575 2.1788 2.1098 2.0336 5.8177 1.9737 2.2076 6.0083 1.9200 2.5809 3.6112 1.9906 2.0905 3.6133 1.5110 2.4681 3.6506 3.6998 12.6095 4.0494 4.5228 4.0493 3.1724 2.9862 1.2826 13.9449 6.8493 1.0601 1.0694 1.0816 1.0959 1.1246 1.1721 1.2178 1.2453 1.3091 2.1375 2.3754 2.4154 2.6011 4.1590 1.3606 2.2620 3.3924 2.6637 1.0760 2.4271 2.1971 2.2462 2.4326 3.5351 2.0763 1.7571 1.3440 1.4627 1.3455 1.3512 1.3091 1.3087 1.2741 1.2846 1.0203 1.1474 1.0908 1.0666 1.1721 1.2430 1.1058 1.1098 1.3369 1.3971 1.4804 1.6440 1.6206 1.6305 1.4675 1.0941 1.0735 1.0720 1.0736 1.0646 1.0674 1.0871 1.0958 1.0986 1.0994 1.1002 1.0915 1.0941 12.7174 1.0715 1.0587 1.0585 1.0593 1.0597 1.0611 1.0609 1.0603 1.0596 1.0586 1.0960 1.0589 1.0971 1.0986 1.0999 1.0870 1.1019 1.1040 1.1044 1.0561 1.1042 1.1028 1.1048 1.1107 1.0448 1.0973 0.0009 0.0012 0.0030 0.0040 0.0084 0.0045 0.0072 0.0088 0.0278 0.0133 0.0178 0.0553 0.0209 0.0320 0.0458 0.0294 0.0328 0.0897 0.0485 0.0988 0.1896 0.2770 1.0803 0.3673 0.4904 0.5049 0.4397 0.4518 0.2811 3.2740 1.8094 0.3271 0.3327 0.3431 0.3592 0.3860 0.4314 0.4942 0.5658 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