Gaussian 09 GINC-KIMIK2030 CBGUSER 000178607 EM64L-G09RevD.01 13-Sep-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 247.14666099999988 0 1 AuxInfo=1/0/N:16,8,9,10,11,12,13,14,15,6,7,5,3,4,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)/CRV:12.1,15.4/rA:35SP4OOO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8482.inp" -scrdir="/scratch/" chk=000178607.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178607 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 32 31 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 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 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 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 2 16 5 6 7 12 13 14 15 8 9 10 11 12 17 18 13 19 20 14 21 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 2.1112 1.804 1.5097 1.6602 1.6602 1.4268 1.4268 1.4268 1.4267 1.4693 1.469 1.4692 1.4691 1.5236 1.097 1.0946 1.524 1.0926 1.0971 1.5236 1.0959 1.0946 1.5239 1.095 1.0913 1.0968 1.0947 1.0947 1.0968 1.0968 1.0947 1.0947 1.0968 1.0923 1.0933 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 5 5 6 12 14 2 2 8 2 2 10 6 6 6 12 12 17 6 6 6 13 13 19 7 7 7 14 14 21 7 7 7 15 15 23 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 10 10 29 4 4 4 11 11 31 1 1 1 33 33 34 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 5 6 7 6 7 7 13 15 8 9 9 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 105.551 108.3589 107.0376 106.6608 114.4952 114.3901 105.4006 110.5301 110.5297 116.5888 116.5998 109.7929 116.5853 116.5936 109.7928 111.1293 109.1352 110.7436 109.9044 108.371 107.4848 111.0978 111.5048 109.1368 107.6339 109.8836 107.5068 111.1253 110.0524 110.8663 108.6022 108.3978 107.6961 111.0933 110.1634 110.4315 108.7326 108.4077 107.9273 110.3904 109.5508 107.6908 111.5787 109.9221 107.5905 110.3421 107.6717 109.569 109.9291 111.6206 107.59 110.3931 109.5554 107.7025 111.563 109.9449 107.5646 110.3407 107.7299 109.5491 109.9506 111.5916 107.5632 110.8267 109.1221 110.2411 108.5722 109.9747 108.0374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 16 16 16 2 2 2 1 1 5 5 7 7 1 1 5 5 6 6 13 13 13 12 12 12 15 15 15 14 14 14 2 2 2 9 9 9 2 2 2 8 8 8 2 2 2 11 11 11 2 2 2 10 10 10 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 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 2 2 2 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 13 13 13 14 14 14 15 15 15 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 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 5 6 7 33 34 35 8 9 8 9 8 9 10 11 10 11 10 11 8 25 26 9 27 28 10 29 30 11 31 32 12 17 18 12 17 18 13 19 20 13 19 20 14 21 22 14 21 22 15 23 24 15 23 24 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 56.0346 179.9938 -67.5711 -32.9522 -152.4607 89.0405 173.2888 -54.3245 -66.603 65.7836 59.995 -167.6184 -53.5556 78.82 -173.3361 -40.9605 60.0016 -167.6228 60.0184 -63.2367 -179.9733 -60.0771 179.9459 63.2108 60.0154 -63.225 -179.9399 -60.0812 179.8808 63.1558 -170.4399 68.1994 -49.931 54.1398 -67.2209 174.6487 170.3786 50.3116 -68.3058 -54.2065 -174.2735 67.109 -170.4504 69.2131 -49.8277 54.1423 -66.1942 174.7649 170.3787 49.826 -69.2987 -54.2181 -174.7708 66.1045 -57.3156 64.7527 -175.9714 63.5937 -174.3381 -55.0621 -179.2161 -57.1478 62.1281 57.4558 176.0628 -64.6305 179.7952 -61.5978 57.7088 -63.421 55.186 174.4926 -57.311 64.7543 -175.9971 63.88 -174.0548 -54.8062 -179.3795 -57.3142 61.9344 57.4665 176.1577 -64.5736 178.8609 -62.4479 56.8208 -64.0475 54.6436 173.9123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 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 35 35 35 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= 10153 NPrTT= 49219 LenC2= 9261 LenP2D= 28970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.38D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00301 0.00784 0.00788 0.00993 0.01063 0.01115 0.01345 0.01665 0.01963 0.02322 0.02620 0.03431 0.03444 0.04346 0.04452 0.05033 0.05082 0.05210 0.05220 0.05626 0.05664 0.05858 0.05889 0.06355 0.06379 0.06391 0.06414 0.08647 0.08683 0.08780 0.08792 0.08841 0.08886 0.08940 0.09067 0.09346 0.10112 0.10252 0.10558 0.10791 0.10932 0.10947 0.11615 0.11648 0.11687 0.11694 0.13225 0.13277 0.15202 0.15645 0.16128 0.16168 0.16380 0.16472 0.16717 0.17640 0.19272 0.20543 0.20721 0.21353 0.22186 0.22425 0.25011 0.25675 0.28622 0.28654 0.30010 0.30131 0.33467 0.34014 0.34030 0.34034 0.34036 0.34047 0.34094 0.34199 0.34242 0.34276 0.34279 0.34280 0.34282 0.34288 0.34362 0.34437 0.34526 0.34540 0.34568 0.34670 0.34782 0.34861 0.36275 0.36943 0.39899 0.40305 0.40405 0.40541 0.41190 0.71215 RFO step: Lambda=-1.06858390D-07. 1 2 0.00084739 0.00000048 0.00000180 0.00000176 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 A67 A68 A69 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 4.42025 3.58084 3.04094 3.31149 3.30736 2.77898 2.78465 2.77883 2.78576 2.81815 2.81127 2.80502 2.80736 2.90888 2.09951 2.08589 2.90716 2.08704 2.09926 2.91198 2.09993 2.08771 2.90589 2.08568 2.10077 2.10204 2.08404 2.08331 2.10004 2.10205 2.08342 2.08302 2.10006 2.08841 2.07803 2.07763 1.68183 1.93061 1.76528 1.92373 2.13423 1.93529 1.75950 1.92199 1.92473 2.07709 2.09708 1.95104 2.09420 2.05158 1.97339 1.89068 1.92689 1.90608 1.91131 1.93057 1.89844 1.89262 1.90814 1.92937 1.92223 1.91148 1.90008 1.89353 1.92672 1.90789 1.91634 1.92447 1.89501 1.88770 1.90159 1.93140 1.93943 1.90745 1.89653 1.94273 1.91737 1.84079 1.91152 1.93543 1.91499 1.94335 1.83969 1.91706 1.93532 1.91138 1.91602 1.94471 1.91633 1.84167 1.91263 1.93425 1.91314 1.93851 1.83915 1.91658 1.93699 1.91523 1.91617 1.88417 1.88911 1.89667 1.92346 1.92985 1.93906 0.09973 2.38564 -2.04680 -0.06068 -2.14249 2.03303 2.89311 -0.87012 -1.23821 1.28174 0.91485 -2.84838 -0.79201 1.72505 -2.93580 -0.41874 1.06261 -2.70352 1.01721 -1.10307 3.11754 -1.01527 -3.11512 1.10503 1.01626 -1.10603 3.11679 -1.02968 -3.12858 1.09195 -2.69393 1.49650 -0.59006 1.02084 -1.07193 3.12470 2.70242 0.60630 -1.48510 -1.01973 -3.11585 1.07593 -2.74531 1.43730 -0.64607 0.99489 -1.10570 3.09412 2.71661 0.60645 -1.47771 -1.00789 -3.11805 1.08098 -1.00851 1.11517 -3.05207 1.09397 -3.06552 -0.94958 -3.09707 -0.97339 1.14256 1.00534 3.04785 -1.11827 3.09265 -1.14802 0.96905 -1.10144 0.94107 3.05814 -0.98067 1.14376 -3.02582 1.12634 -3.03241 -0.91880 -3.06957 -0.94514 1.16846 1.00517 3.04503 -1.11725 3.09164 -1.15169 0.96922 -1.09871 0.94114 3.06205 0.00003 0.00006 -0.00021 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00027 0.00033 -0.00014 0.00000 -0.00005 0.00002 0.00003 0.00002 0.00004 0.00004 0.00001 -0.00010 -0.00002 0.00003 -0.00001 -0.00004 0.00001 -0.00007 0.00003 0.00004 0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00005 -0.00001 0.00000 -0.00006 -0.00005 -0.00001 -0.00002 -0.00004 0.00002 -0.00006 0.00000 -0.00002 -0.00013 -0.00011 -0.00005 0.00038 0.00005 -0.00017 0.00022 0.00007 0.00011 0.00021 -0.00020 -0.00001 -0.00007 -0.00015 -0.00010 -0.00009 0.00012 -0.00013 0.00012 0.00008 -0.00014 0.00011 -0.00010 0.00028 -0.00019 0.00005 0.00001 0.00007 0.00012 -0.00023 0.00008 -0.00004 -0.00006 0.00009 -0.00001 0.00011 -0.00009 -0.00003 -0.00012 0.00004 -0.00009 0.00005 0.00013 0.00000 -0.00020 -0.00007 0.00004 0.00011 0.00010 0.00001 -0.00013 0.00001 -0.00003 0.00010 0.00004 0.00001 -0.00006 -0.00006 0.00001 0.00005 0.00004 0.00002 -0.00014 -0.00014 -0.00003 0.00032 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-0.00037 0.00021 0.00016 0.00022 0.00038 0.00034 0.00039 0.00037 0.00033 0.00038 4.42050 3.58121 3.04059 3.31138 3.30731 2.77897 2.78468 2.77886 2.78577 2.81821 2.81131 2.80495 2.80742 2.90894 2.09951 2.08585 2.90718 2.08698 2.09928 2.91202 2.09997 2.08767 2.90589 2.08566 2.10081 2.10201 2.08403 2.08331 2.10001 2.10203 2.08341 2.08302 2.10005 2.08838 2.07798 2.07765 1.68181 1.93046 1.76508 1.92376 2.13470 1.93530 1.75930 1.92212 1.92472 2.07730 2.09747 1.95086 2.09419 2.05153 1.97311 1.89059 1.92675 1.90610 1.91122 1.93073 1.89859 1.89249 1.90822 1.92922 1.92259 1.91123 1.90017 1.89356 1.92667 1.90797 1.91617 1.92461 1.89497 1.88770 1.90169 1.93129 1.93952 1.90740 1.89651 1.94265 1.91740 1.84073 1.91157 1.93550 1.91497 1.94315 1.83964 1.91712 1.93545 1.91145 1.91601 1.94463 1.91633 1.84168 1.91273 1.93420 1.91315 1.93845 1.83913 1.91657 1.93701 1.91528 1.91617 1.88400 1.88886 1.89662 1.92368 1.92996 1.93918 0.09952 2.38578 -2.04695 -0.06096 -2.14280 2.03276 2.89276 -0.86978 -1.23862 1.28202 0.91459 -2.84795 -0.79150 1.72487 -2.93514 -0.41877 1.06282 -2.70399 1.01716 -1.10316 3.11748 -1.01535 -3.11522 1.10494 1.01624 -1.10613 3.11666 -1.02967 -3.12855 1.09199 -2.69272 1.49797 -0.58871 1.02123 -1.07127 3.12524 2.70109 0.60456 -1.48691 -1.02030 -3.11683 1.07488 -2.74554 1.43727 -0.64607 0.99523 -1.10514 3.09471 2.71683 0.60651 -1.47761 -1.00822 -3.11854 1.08053 -1.00854 1.11518 -3.05201 1.09366 -3.06581 -0.94981 -3.09716 -0.97344 1.14255 1.00568 3.04808 -1.11792 3.09323 -1.14756 0.96963 -1.10069 0.94171 3.05890 -0.98091 1.14354 -3.02599 1.12597 -3.03276 -0.91911 -3.07001 -0.94555 1.16810 1.00538 3.04519 -1.11703 3.09202 -1.15136 0.96960 -1.09834 0.94147 3.06243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000018 0.003524 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.341651e-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 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 2 16 5 6 7 12 13 14 15 8 9 10 11 12 17 18 13 19 20 14 21 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 2.3391 1.8949 1.6092 1.7524 1.7502 1.4706 1.4736 1.4705 1.4742 1.4913 1.4877 1.4844 1.4856 1.5393 1.111 1.1038 1.5384 1.1044 1.1109 1.541 1.1112 1.1048 1.5377 1.1037 1.1117 1.1123 1.1028 1.1024 1.1113 1.1124 1.1025 1.1023 1.1113 1.1051 1.0996 1.0994 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 5 5 6 12 14 2 2 8 2 2 10 6 6 6 12 12 17 6 6 6 13 13 19 7 7 7 14 14 21 7 7 7 15 15 23 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 10 10 29 4 4 4 11 11 31 1 1 1 33 33 34 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 5 6 7 6 7 7 13 15 8 9 9 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 96.3616 110.6158 101.1434 110.2217 122.2826 110.8838 100.8117 110.1221 110.2791 119.0082 120.1538 111.7861 119.9891 117.547 113.0671 108.328 110.4029 109.2105 109.5102 110.6137 108.7724 108.439 109.3285 110.5446 110.1359 109.52 108.8664 108.4914 110.3927 109.3142 109.7981 110.2639 108.5758 108.1573 108.953 110.6613 111.1213 109.2888 108.6633 111.31 109.8572 105.4694 109.522 110.892 109.7206 111.3456 105.4065 109.8392 110.8859 109.5138 109.7799 111.4239 109.7974 105.5198 109.5854 110.8241 109.6151 111.0687 105.3755 109.8117 110.9811 109.7344 109.7886 107.9548 108.2379 108.6711 110.2063 110.5724 111.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 16 16 16 2 2 2 1 1 5 5 7 7 1 1 5 5 6 6 13 13 13 12 12 12 15 15 15 14 14 14 2 2 2 9 9 9 2 2 2 8 8 8 2 2 2 11 11 11 2 2 2 10 10 10 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 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 2 2 2 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 13 13 13 14 14 14 15 15 15 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 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 5 6 7 33 34 35 8 9 8 9 8 9 10 11 10 11 10 11 8 25 26 9 27 28 10 29 30 11 31 32 12 17 18 12 17 18 13 19 20 13 19 20 14 21 22 14 21 22 15 23 24 15 23 24 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 5.7142 136.6872 -117.2731 -3.4765 -122.7558 116.4839 165.7631 -49.8544 -70.9439 73.4386 52.4173 -163.2002 -45.3786 98.8381 -168.209 -23.9923 60.8833 -154.9001 58.2821 -63.2012 178.6217 -58.1704 -178.4835 63.3138 58.2273 -63.3707 178.5787 -58.9966 -179.2543 62.5639 -154.3506 85.743 -33.8082 58.4896 -61.4168 179.032 154.8374 34.7382 -85.0902 -58.426 -178.5251 61.6464 -157.2944 82.351 -37.017 57.0027 -63.3518 177.2802 155.6502 34.747 -84.6663 -57.7477 -178.6509 61.9358 -57.7836 63.8947 -174.8707 62.6801 -175.6415 -54.4069 -177.4493 -55.7709 65.4637 57.6015 174.6288 -64.072 177.1959 -65.7768 55.5224 -63.1078 53.9194 175.2186 -56.1885 65.5326 -173.3668 64.5348 -173.7441 -52.6435 -175.8737 -54.1526 66.9481 57.592 174.4672 -64.0136 177.1378 -65.987 55.5321 -62.9516 53.9236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.14666099999988 AuxInfo=1/0/N:16,8,9,10,11,12,13,14,15,6,7,5,3,4,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)/CRV:12.1,15.4/rA:35SP4OOO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111200 0.000000 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0.91931 0.95122 0.03509 0.10288 0.19860 1.17433 0.81414 0.74570 0.59012 0.79080 0.86832 0.96266 0.07665 0.11694 0.17945 1.17433 0.81415 0.74586 0.59015 0.93398 0.81784 0.87022 0.15692 0.08982 0.12381 1.17433 0.81414 0.74517 0.58839 0.76688 0.90737 0.94747 0.07123 0.11688 0.18872 1.17433 0.81414 0.74445 0.59767 0.95313 0.90628 0.76307 0.17764 0.12180 0.07323 1.17418 0.81437 0.72468 0.81916 0.84817 0.92421 0.96842 0.13674 0.23465 0.23147 0.51506 0.23505 0.51508 0.24656 0.51596 0.24510 0.51484 0.23795 0.51481 0.24811 0.51480 0.23861 0.51223 0.22326 0.52289 0.25152 0.51877 0.29004 0.51849 0.25463 0.51859 0.25417 0.51853 0.28673 0.51865 0.28765 0.51876 0.25487 0.51860 0.25474 0.51823 0.28276 0.50586 0.19706 0.50809 0.20838 0.51332 0.22578 1.4754 1.2394 1.7808 2.6238 -118.9795 -107.8568 -116.5023 -5.3176 -7.0274 -5.4261 -4.5333 6.5894 -2.0561 -5.3176 -7.0274 -5.4261 6.1849 75.1980 -6.2315 4.3249 -34.2202 -16.8718 -0.6214 48.4328 4.5713 -1.0786 -4082.4816 -1676.1642 -644.9373 63.5309 -162.7763 -62.3206 16.6649 3.2236 46.8212 -896.2838 -668.7341 -414.7211 -21.8663 20.0254 15.2744 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 0 247.14666099999988 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,6,7,5,3,4,2;16,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13);/CRV:11.1;2.1/rA:35S1POOO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339095 0.000000 5.609816 4.628743 0.000000 5.797909 4.612534 7.254229 0.000000 3.272845 1.609194 5.627790 5.385744 0.000000 3.182219 1.752366 2.877219 5.289409 2.944908 0.000000 3.371143 1.750181 5.258050 2.864885 2.767774 2.698987 0.000000 4.619677 2.798096 2.485435 5.221734 3.676347 1.491302 3.127777 0.000000 3.439130 2.811219 2.487652 6.735093 3.713693 1.487659 4.103823 2.466558 0.000000 3.660659 2.804188 5.324429 2.488422 4.134775 3.227858 1.484353 3.633966 4.529265 0.000000 4.239799 2.770387 6.648766 2.483457 3.072822 4.056394 1.485592 4.354438 5.429674 2.477555 0.000000 5.440217 4.062345 1.470574 5.949152 5.137178 2.457071 4.253846 1.539315 2.884727 4.280625 5.582868 0.000000 4.505186 4.071497 1.473573 7.288126 5.162924 2.455112 5.001015 2.884547 1.538404 5.048892 6.439768 2.413503 0.000000 5.194841 4.078135 6.016030 1.470495 5.205101 4.340301 2.455349 4.259588 5.721771 1.540952 2.890855 4.738997 6.062786 0.000000 5.605608 4.046052 7.172434 1.474158 4.419677 4.959535 2.448545 4.857643 6.428300 2.890381 1.537728 5.899633 7.222288 2.416226 0.000000 1.894899 3.169265 6.975508 6.772577 3.142875 4.421936 4.361880 5.783741 4.569643 5.061363 4.738302 6.858389 5.894257 6.504419 6.260882 0.000000 5.206443 3.261943 2.762915 5.985252 3.678077 2.147918 3.835801 1.111011 2.743129 4.595491 4.868135 2.178568 3.300421 5.180985 5.400055 6.092274 0.000000 4.869004 2.844936 3.440287 4.265239 3.690111 2.127355 2.557061 1.103805 3.415554 3.081121 3.623011 2.187298 3.873968 3.416182 3.883269 6.005084 1.800563 0.000000 2.718008 2.873759 3.439281 7.021695 3.762948 2.126138 4.324054 3.417789 1.104413 4.696450 5.590616 3.871979 2.180870 6.061906 6.751527 3.811076 3.751365 4.238545 0.000000 4.153560 3.273143 2.768166 7.385779 3.715804 2.146419 4.692184 2.746129 1.110883 5.355633 5.880503 3.304964 2.177800 6.476940 6.892281 4.908206 2.553676 3.750224 1.802011 0.000000 3.418686 3.241140 6.140597 2.785790 4.514311 3.941538 2.141886 4.605274 5.089405 1.111236 2.774232 5.232316 5.656005 2.183885 3.332507 4.772538 5.551064 4.144811 5.024968 5.972268 0.000000 3.557102 2.878236 4.433644 3.439922 4.409252 2.714957 2.123342 3.160528 3.854053 1.104766 3.422831 3.500736 4.126882 2.185010 3.870022 5.211069 4.226210 2.869649 4.072343 4.785337 1.799310 0.000000 4.503163 2.806534 6.836350 3.443739 2.504250 4.198043 2.119011 4.453825 5.483452 3.418891 1.103694 5.850935 6.651862 3.879300 2.192233 4.637433 4.721332 3.806468 5.669237 5.733466 3.770790 4.231252 0.000000 4.079098 3.226643 7.382089 2.758482 3.532169 4.689286 2.146686 5.228143 5.958247 2.767523 1.111681 6.398270 6.995844 3.310357 2.174813 4.432546 5.799550 4.585459 5.925807 6.486651 2.600439 3.776479 1.799789 0.000000 5.287113 4.184245 2.123957 5.483067 5.494958 2.731552 4.093054 2.179720 3.299977 3.739661 5.469163 1.112350 2.692840 4.134809 5.699823 6.899503 3.097283 2.497263 4.092892 3.995287 4.629239 2.834286 5.939160 6.180119 0.000000 6.490765 4.932732 2.060084 6.325616 5.855784 3.426148 4.956134 2.190084 3.865892 5.006749 6.156194 1.102825 3.338410 5.180260 6.256316 7.847134 2.491789 2.575429 4.903856 4.090614 6.029086 4.321657 6.378423 7.062218 1.811470 0.000000 5.127547 4.945187 2.061541 8.379909 5.893265 3.422948 6.028801 3.863455 2.188912 6.106502 7.446647 3.336759 1.102439 7.156067 8.289431 6.374130 4.082265 4.903427 2.569688 2.487769 6.650188 5.179157 7.598715 7.969817 3.678080 4.111732 0.000000 4.285767 4.195478 2.125538 6.957109 5.521496 2.731538 4.890530 3.302332 2.178026 4.627176 6.370274 2.693811 1.111292 5.647163 7.102382 5.909825 3.993353 4.099661 2.487145 3.095371 5.120632 3.603348 6.756006 6.818553 2.493413 3.679288 1.810948 0.000000 5.690768 4.229794 5.475496 2.123137 5.296551 4.162959 2.746683 3.709531 5.551432 2.181980 3.314603 4.085991 5.779332 1.112357 2.696505 7.013498 4.572494 2.775969 6.083735 6.210443 3.100802 2.484748 4.111294 4.007565 3.578461 4.340719 6.878270 5.484571 0.000000 5.725779 4.948966 6.488106 2.060446 6.186667 5.086424 3.420966 5.047451 6.362116 2.190422 3.868219 5.263422 6.511947 1.102496 3.340603 7.161558 6.039948 4.292275 6.646704 7.211770 2.486023 2.580941 4.907800 4.090215 4.474274 5.689756 7.578905 5.935466 1.810033 0.000000 6.360430 4.910868 8.251158 2.061521 5.048084 5.977165 3.417870 5.896930 7.427284 3.873694 2.189403 6.980292 8.287818 3.338349 1.102287 6.792921 6.359325 4.922023 7.702099 7.844630 4.124758 4.905113 2.585787 2.485299 6.798554 7.300542 9.344214 8.177662 3.676859 4.112563 0.000000 6.067466 4.184033 6.750838 2.125708 4.486741 4.811006 2.727248 4.391091 6.285902 3.297019 2.180286 5.415558 7.009301 2.690466 1.111303 6.768762 4.815049 3.338573 6.778743 6.642589 4.011194 4.077254 2.504879 3.095588 5.347010 5.607658 8.073521 7.004951 2.490987 3.677559 1.810930 0.000000 2.470441 2.802549 6.859119 6.552523 2.272923 4.203616 4.060860 5.412138 4.489147 5.048864 4.287807 6.654365 5.944562 6.393016 5.821954 1.105140 5.570404 5.580266 3.938448 4.642863 4.941399 5.291253 3.956253 4.140691 6.831137 7.560419 6.474419 6.119609 6.794492 7.184076 6.314228 6.229892 0.000000 2.470651 3.919618 7.170318 7.806090 3.843893 4.889394 5.296753 6.294537 4.699399 5.957241 5.782691 7.272397 5.977479 7.442592 7.304350 1.099645 6.521176 6.674468 3.804962 4.935523 5.694922 5.962788 5.636440 5.525209 7.373859 8.281009 6.272253 6.055717 7.901570 8.072823 7.865771 7.754838 1.808330 0.000000 2.476548 3.863794 7.895694 6.780578 3.836017 5.265245 4.716319 6.595144 5.553651 5.302368 4.847623 7.675486 6.822089 6.676893 6.332694 1.099434 6.975324 6.684610 4.796932 5.961530 4.811941 5.603763 4.822683 4.298996 7.614932 8.661578 7.344954 6.725737 7.324955 7.264663 6.731227 6.991386 1.812177 1.813407 0.000000 0.4780270 0.3474016 0.2425974 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 49219 LenC2= 9228 LenP2D= 28614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.75D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1427.26284745561 -1426.87764511313 0.385202342473 -1427.50413291330 -0.626487800163 -1427.64409682219 -0.139963908896 -1427.69380693606 -0.049710113862 -1427.69974213155 -0.005935195496 -1427.70043330654 -0.000691174992 -1427.70050592166 -0.000072615112 -1427.70052379358 -0.000017871928 -1427.70052933599 -0.000005542409 -1427.70071208908 -0.000182753085 -1427.70071267295 -0.000000583874 -1427.70071244671 0.000000226246 -1427.70071292851 -0.000000481804 -1427.70071294857 -0.000000020063 -1427.70071294924 -0.000000000663 -1427.70071294937 -0.000000000135 -1427.70071294938 -0.000000000007 -1427.70071294937 0.000000000006 -1427.70071295 19 1.424092339850e+03 -6.504058493185e+03 2.083095353823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.80459569e-01 4.87608616e-01 7.00625811e-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 16 15 8 8 8 7 7 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 -0.029574079 -0.025615082 0.065890874 0.003691275 0.005156042 0.010936048 -0.031329003 0.008039433 -0.010922953 0.029972518 0.005070883 0.015415878 0.004090228 -0.039897900 -0.089578777 -0.029565890 0.021288148 0.028643240 0.030442729 0.038857917 0.006257517 0.007003755 0.014251742 -0.004004501 -0.006284336 -0.009549709 0.008578787 -0.005492640 0.013128011 0.008021527 0.003075645 0.002392210 -0.019326186 0.008741731 0.005923694 -0.004512579 0.001710199 -0.011298616 0.004323193 -0.010503139 0.002995320 0.006381009 -0.000977852 -0.005893243 -0.011745082 0.021356771 -0.006854916 -0.011980578 -0.004588359 -0.000918910 -0.009059280 0.007472112 0.001515170 -0.000243326 0.005265184 -0.005984024 0.004058680 -0.005838901 -0.003677302 -0.007295521 0.003578229 -0.007165972 0.007545273 -0.007421492 -0.000804697 0.000727306 -0.003651494 -0.003206561 -0.005264038 0.007284666 -0.007616586 0.006687453 0.006757136 0.002809319 0.009209155 -0.003102063 0.002537781 -0.004761561 -0.005160218 -0.002505869 -0.001996905 0.006354532 0.001452183 0.009492620 -0.007097004 0.006217620 -0.006477282 0.002929531 0.000189157 0.005336107 0.005635354 -0.002254713 0.000545359 -0.006756348 0.005114039 -0.007334229 0.000758028 -0.001486568 -0.006810122 -0.004643948 -0.004240848 0.001902413 0.005867146 0.002032847 0.001360480 0.089578777 0.015899365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1427.75790029215 -1427.75794724960 -0.000046957446 -1427.75793892209 0.000008327502 -1427.75794816736 -0.000009245261 -1427.75794848737 -0.000000320012 -1427.75794852374 -0.000000036376 -1427.75794852489 -0.000000001145 -1427.75794852492 -0.000000000034 -1427.75794852496 -0.000000000041 -1427.75794852 9 1.422278953224e+03 -6.405156642614e+03 2.034999341547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 0.74110 1.22727 0.97865 1.00826 1.07584 0.88569 1.80845 1.79100 1.79404 0.21016 0.21226 0.21282 0.81645 0.59956 0.62185 0.93987 0.44126 0.66373 0.74227 1.22726 0.95507 1.02627 1.00084 0.45774 1.82914 1.82933 1.83065 0.16626 0.16580 0.16499 0.54640 0.55084 0.56634 0.30368 0.29809 0.33102 1.13243 0.85934 0.95055 0.90110 1.08858 1.05549 1.25641 0.33670 0.25209 0.41272 1.13243 0.85934 0.95061 0.90117 1.06992 1.27348 1.05660 0.30622 0.44387 0.25260 1.13272 0.85908 0.96298 1.01573 1.18634 1.12451 0.99556 0.49591 0.45246 0.38253 1.15937 0.83104 0.80988 0.82395 0.91446 0.95728 1.15133 0.19869 0.21744 0.44208 1.15936 0.83103 0.80958 0.83131 0.98079 1.02758 1.01762 0.25043 0.34171 0.26193 1.17433 0.81420 0.73541 0.61181 0.93769 0.80862 0.88469 0.13825 0.07921 0.13039 1.17432 0.81422 0.73480 0.60914 0.79907 0.89332 0.94206 0.04079 0.12072 0.17803 1.17432 0.81422 0.73511 0.60775 0.96068 0.86390 0.80940 0.19039 0.07144 0.09202 1.17432 0.81424 0.73468 0.60938 0.79133 0.91131 0.93409 0.06553 0.09506 0.19063 1.17442 0.81416 0.74600 0.60006 0.77872 0.86903 0.93676 0.08340 0.12507 0.16546 1.17442 0.81416 0.74649 0.59905 0.93832 0.77622 0.86982 0.16645 0.07580 0.12773 1.17441 0.81416 0.74557 0.60080 0.76091 0.90182 0.92143 0.08823 0.11117 0.17604 1.17442 0.81416 0.74634 0.60331 0.96769 0.85068 0.76585 0.20173 0.08253 0.08598 1.17428 0.81439 0.72339 0.83324 0.93191 0.82382 0.93212 0.23079 0.15438 0.22046 0.51070 0.24986 0.50955 0.25480 0.50644 0.25392 0.51098 0.25880 0.50949 0.24740 0.51019 0.25733 0.50661 0.23341 0.51060 0.26652 0.51208 0.30100 0.51467 0.26258 0.51487 0.26297 0.51183 0.29251 0.51227 0.30079 0.51469 0.26145 0.51471 0.26105 0.51190 0.29435 0.49541 0.18437 0.50796 0.22951 0.50822 0.22920 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 S P O O O N N 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 -0.028262 1.008009 -0.245422 -0.246237 -0.607807 -0.505532 -0.511363 -0.314585 -0.306456 -0.319218 -0.320555 -0.293089 -0.288468 -0.294546 -0.292690 -0.838779 0.239436 0.235651 0.239648 0.230217 0.243103 0.232478 0.259982 0.222875 0.186917 0.222753 0.222156 0.195661 0.186936 0.223850 0.224246 0.193758 0.320224 0.262535 0.262575 0.00000 7.55517520e-03 2.19220850e-01 3.58750035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0192 0.5572 0.9119 1.0688 -121.3573 -109.4981 -115.7377 -0.9371 -3.1426 -5.2730 -5.8263 6.0329 -0.2067 -0.9371 -3.1426 -5.2730 -14.9165 44.2085 -30.3194 -31.0702 -34.5447 -25.8287 -15.1728 53.9925 -1.7787 -5.0024 -3476.5281 -2238.3929 -736.2567 -77.8090 -47.0602 -197.0247 67.1347 69.5652 113.4111 -1006.6218 -611.4260 -540.9034 -14.7346 41.2245 -7.4503 0 -1427.7579485 9.822E-9 3.964E-5 -4.3316816,4.4853292,-0.1536476,-0.6967378,-2.3364586,-3.9203713 C01 [X(C9H19N2O3P1S1)] 0.0075552 0.2192208 0.35875 @ -0.000031066 0.000040180 0.000073714 0.000052803 -0.000064711 -0.000227834 0.000020841 0.000004399 -0.000015769 0.000015941 -0.000012818 -0.000029638 -0.000034416 0.000075353 0.000205515 0.000051337 -0.000015394 0.000049321 -0.000085153 -0.000000512 -0.000011791 0.000012679 0.000031752 -0.000040529 -0.000023640 -0.000023279 0.000051988 0.000000928 -0.000001572 -0.000022955 0.000014412 -0.000005653 -0.000019106 -0.000011369 0.000004450 0.000006929 -0.000003684 0.000020978 0.000016882 0.000006204 0.000012335 -0.000030432 -0.000004132 -0.000016215 -0.000016355 0.000020134 -0.000079286 -0.000024785 -0.000017798 -0.000020560 0.000005972 -0.000001204 -0.000019249 -0.000005561 0.000003670 0.000013629 0.000001524 -0.000016780 0.000019539 0.000011278 0.000017376 0.000008317 -0.000003378 0.000015596 0.000003611 -0.000005814 0.000000101 -0.000024943 -0.000000426 0.000001671 -0.000015855 0.000006896 0.000005933 0.000013459 -0.000014681 0.000001751 0.000001923 -0.000011634 -0.000000897 0.000024576 0.000024118 0.000002526 0.000021647 0.000005014 0.000013091 0.000000812 -0.000027173 0.000007523 0.000006781 -0.000027004 -0.000001190 -0.000023069 -0.000026894 0.000001807 -0.000017644 -0.000024582 -0.000018121 0.000003657 0.000037017 -0.000013938 0.000024530 0.000048167 -0.000002937 0.000008831 0.000042005 247.14666099999988 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,6,7,5,3,4,2;16,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13);/CRV:11.1;2.1/rA:35S1POOO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000178607 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H19N2O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.14666099999988 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,6,7,5,3,4,2;16,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13);/CRV:11.1;2.1/rA:35S1POOO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28897.inp" -scrdir="/scratch/" chk=000178607-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 000178607 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 32 31 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 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 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| 0.000520 0.000122 0.080819 0.029289 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.140215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1520.1204352252 214 484 214 71 71 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 35 35 35 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 0 247.14666099999988 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,6,7,5,3,4,2;16,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13);/CRV:11.1;2.1/rA:35S1POOO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339096 0.000000 5.609816 4.628743 0.000000 5.797909 4.612534 7.254229 0.000000 3.272846 1.609194 5.627790 5.385744 0.000000 3.182219 1.752365 2.877220 5.289409 2.944907 0.000000 3.371143 1.750181 5.258049 2.864886 2.767773 2.698986 0.000000 4.619678 2.798096 2.485434 5.221734 3.676347 1.491303 3.127777 0.000000 3.439130 2.811219 2.487652 6.735093 3.713694 1.487659 4.103823 2.466559 0.000000 3.660660 2.804188 5.324429 2.488422 4.134774 3.227858 1.484353 3.633966 4.529265 0.000000 4.239799 2.770387 6.648765 2.483457 3.072821 4.056393 1.485592 4.354437 5.429674 2.477555 0.000000 5.440217 4.062345 1.470573 5.949153 5.137178 2.457072 4.253846 1.539315 2.884726 4.280625 5.582867 0.000000 4.505186 4.071497 1.473574 7.288127 5.162924 2.455112 5.001015 2.884548 1.538403 5.048893 6.439768 2.413503 0.000000 5.194841 4.078135 6.016030 1.470495 5.205101 4.340301 2.455349 4.259588 5.721771 1.540951 2.890855 4.738998 6.062786 0.000000 5.605609 4.046052 7.172434 1.474158 4.419677 4.959535 2.448546 4.857644 6.428300 2.890381 1.537728 5.899633 7.222289 2.416226 0.000000 1.894899 3.169265 6.975507 6.772577 3.142875 4.421935 4.361879 5.783741 4.569642 5.061363 4.738302 6.858388 5.894257 6.504419 6.260882 0.000000 5.206443 3.261942 2.762915 5.985252 3.678077 2.147918 3.835801 1.111011 2.743129 4.595490 4.868135 2.178568 3.300421 5.180986 5.400055 6.092273 0.000000 4.869004 2.844936 3.440287 4.265239 3.690110 2.127355 2.557061 1.103805 3.415554 3.081122 3.623011 2.187298 3.873968 3.416182 3.883270 6.005083 1.800562 0.000000 2.718007 2.873759 3.439282 7.021694 3.762947 2.126138 4.324054 3.417790 1.104414 4.696450 5.590615 3.871978 2.180870 6.061906 6.751527 3.811075 3.751364 4.238544 0.000000 4.153559 3.273143 2.768166 7.385779 3.715804 2.146419 4.692183 2.746130 1.110883 5.355633 5.880503 3.304964 2.177800 6.476940 6.892281 4.908205 2.553676 3.750223 1.802010 0.000000 3.418686 3.241140 6.140597 2.785791 4.514310 3.941538 2.141885 4.605274 5.089405 1.111237 2.774232 5.232316 5.656006 2.183885 3.332507 4.772538 5.551064 4.144812 5.024968 5.972267 0.000000 3.557102 2.878236 4.433644 3.439922 4.409252 2.714957 2.123341 3.160529 3.854053 1.104766 3.422830 3.500737 4.126883 2.185010 3.870022 5.211068 4.226210 2.869650 4.072343 4.785337 1.799310 0.000000 4.503164 2.806534 6.836350 3.443739 2.504250 4.198043 2.119011 4.453825 5.483452 3.418891 1.103694 5.850934 6.651862 3.879300 2.192233 4.637433 4.721332 3.806468 5.669237 5.733466 3.770790 4.231252 0.000000 4.079099 3.226643 7.382089 2.758482 3.532169 4.689286 2.146686 5.228144 5.958247 2.767523 1.111681 6.398270 6.995844 3.310357 2.174814 4.432546 5.799550 4.585459 5.925806 6.486651 2.600438 3.776479 1.799790 0.000000 5.287113 4.184245 2.123957 5.483067 5.494958 2.731553 4.093054 2.179720 3.299977 3.739661 5.469162 1.112350 2.692841 4.134809 5.699822 6.899503 3.097283 2.497263 4.092893 3.995287 4.629239 2.834287 5.939160 6.180119 0.000000 6.490765 4.932731 2.060084 6.325616 5.855783 3.426148 4.956134 2.190083 3.865892 5.006748 6.156193 1.102825 3.338410 5.180260 6.256315 7.847134 2.491788 2.575429 4.903856 4.090614 6.029086 4.321657 6.378422 7.062218 1.811470 0.000000 5.127547 4.945188 2.061542 8.379910 5.893266 3.422949 6.028801 3.863456 2.188912 6.106503 7.446647 3.336760 1.102440 7.156067 8.289432 6.374130 4.082266 4.903428 2.569689 2.487769 6.650188 5.179158 7.598715 7.969818 3.678081 4.111732 0.000000 4.285767 4.195478 2.125538 6.957109 5.521497 2.731538 4.890530 3.302333 2.178025 4.627176 6.370274 2.693810 1.111293 5.647163 7.102382 5.909825 3.993353 4.099661 2.487146 3.095371 5.120632 3.603349 6.756006 6.818554 2.493413 3.679288 1.810948 0.000000 5.690769 4.229795 5.475496 2.123137 5.296551 4.162959 2.746683 3.709531 5.551432 2.181980 3.314602 4.085992 5.779333 1.112358 2.696505 7.013498 4.572494 2.775969 6.083735 6.210443 3.100803 2.484749 4.111294 4.007566 3.578461 4.340719 6.878271 5.484571 0.000000 5.725779 4.948966 6.488105 2.060446 6.186666 5.086424 3.420966 5.047450 6.362116 2.190422 3.868219 5.263422 6.511948 1.102496 3.340602 7.161557 6.039948 4.292275 6.646704 7.211770 2.486023 2.580941 4.907800 4.090215 4.474273 5.689755 7.578905 5.935466 1.810033 0.000000 6.360431 4.910868 8.251158 2.061521 5.048084 5.977165 3.417871 5.896930 7.427285 3.873695 2.189403 6.980292 8.287819 3.338350 1.102288 6.792921 6.359326 4.922024 7.702100 7.844630 4.124759 4.905114 2.585787 2.485300 6.798554 7.300542 9.344215 8.177663 3.676859 4.112564 0.000000 6.067466 4.184033 6.750837 2.125707 4.486740 4.811006 2.727248 4.391091 6.285903 3.297018 2.180285 5.415558 7.009302 2.690467 1.111303 6.768761 4.815049 3.338573 6.778743 6.642589 4.011194 4.077253 2.504878 3.095588 5.347010 5.607658 8.073522 7.004950 2.490986 3.677558 1.810930 0.000000 2.470441 2.802549 6.859119 6.552524 2.272923 4.203616 4.060860 5.412139 4.489147 5.048864 4.287808 6.654365 5.944562 6.393016 5.821955 1.105139 5.570403 5.580266 3.938447 4.642862 4.941399 5.291253 3.956254 4.140692 6.831137 7.560419 6.474419 6.119609 6.794493 7.184076 6.314229 6.229892 0.000000 2.470651 3.919619 7.170318 7.806090 3.843893 4.889394 5.296753 6.294538 4.699400 5.957242 5.782691 7.272397 5.977480 7.442592 7.304350 1.099645 6.521176 6.674468 3.804962 4.935522 5.694922 5.962788 5.636441 5.525209 7.373860 8.281009 6.272253 6.055717 7.901571 8.072823 7.865772 7.754838 1.808330 0.000000 2.476547 3.863794 7.895694 6.780578 3.836017 5.265244 4.716318 6.595144 5.553651 5.302368 4.847623 7.675486 6.822089 6.676892 6.332694 1.099435 6.975324 6.684609 4.796931 5.961530 4.811941 5.603762 4.822683 4.298996 7.614932 8.661577 7.344954 6.725737 7.324955 7.264663 6.731227 6.991385 1.812177 1.813408 0.000000 C9H19N2O3PS 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 0 247.14666099999988 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,6,7,5,3,4,2;16,1/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13);/CRV:11.1;2.1/rA:35S1POOO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4780270 0.3474016 0.2425974 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= 10153 NPrTT= 49219 LenC2= 9228 LenP2D= 28614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.75D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1427.32256367963 -1426.71155938894 0.611004290694 -1427.43504571972 -0.723486330786 -1427.67831644025 -0.243270720528 -1427.73590685558 -0.057590415332 -1427.75552510073 -0.019618245141 -1427.75771355106 -0.002188450334 -1427.75796837611 -0.000254825051 -1427.75799550161 -0.000027125495 -1427.75800309412 -0.000007592511 -1427.75792118513 0.000081908991 -1427.75791693131 0.000004253816 -1427.75792214799 -0.000005216679 -1427.75792207562 0.000000072366 -1427.75792220034 -0.000000124720 -1427.75792220406 -0.000000003712 -1427.75792220418 -0.000000000127 -1427.75792220423 -0.000000000044 -1427.75792220425 -0.000000000019 -1427.75792220 19 1.422278758878e+03 -6.405156218787e+03 2.034999102479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605909. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 2.59D+02 7.99D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.25D+02 2.76D+00. 105 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 4.64D-01 8.37D-02. 105 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.62D-04 1.15D-03. 67 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.05D-08 9.20D-06. 6 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 7.75D-13 1.34D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.39D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.003 -5.201 186.282 7.695 -4.132 136.957 259.408 -13.033 313.184 25.921 -13.047 299.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2553.600S 2017-09-13T12:34:00.000+02:00 -88.08837 -76.47746 -18.77012 -18.76864 -18.74221 -14.03055 -14.02989 -9.95437 -9.95271 -9.95116 -9.94947 -9.94399 -9.94277 -9.93906 -9.93867 -9.91718 -7.68846 -6.44890 -5.71124 -5.70764 -5.69793 -4.66537 -4.66500 -4.66416 -0.94459 -0.94301 -0.89761 -0.84700 -0.84082 -0.71548 -0.71406 -0.70416 -0.66501 -0.63072 -0.60331 -0.60240 -0.58353 -0.55278 -0.52345 -0.50397 -0.48261 -0.44028 -0.43512 -0.43280 -0.43061 -0.42804 -0.42236 -0.42111 -0.39807 -0.39118 -0.38535 -0.38161 -0.37493 -0.36682 -0.36498 -0.35302 -0.34164 -0.33120 -0.33032 -0.32799 -0.32678 -0.29879 -0.26953 -0.26891 -0.25062 -0.23617 -0.22570 -0.22364 -0.21135 -0.20105 -0.19942 -0.07769 -0.00920 0.00753 0.01982 0.04572 0.05584 0.05861 0.07121 0.08353 0.09129 0.09952 0.10284 0.10347 0.11578 0.12554 0.12777 0.13036 0.13551 0.14194 0.14656 0.14738 0.15334 0.15533 0.16420 0.16705 0.17378 0.17784 0.18008 0.18172 0.19067 0.19527 0.20037 0.20701 0.20837 0.21717 0.22245 0.23995 0.24066 0.26171 0.26708 0.27152 0.28915 0.30053 0.30352 0.30863 0.31326 0.32162 0.32673 0.33815 0.34710 0.35628 0.36130 0.36429 0.36769 0.37253 0.37461 0.38451 0.40904 0.42787 0.45737 0.46531 0.47996 0.49636 0.50783 0.54606 0.56406 0.57058 0.59334 0.61768 0.63778 0.65006 0.65574 0.67857 0.69543 0.70088 0.74401 0.76188 0.79398 0.81132 0.82269 0.83689 0.85654 0.87201 0.88408 0.88823 0.90708 0.90929 0.91914 0.93119 0.93905 0.96687 0.98131 1.00146 1.01664 1.03618 1.04313 1.07218 1.07856 1.08587 1.09039 1.09507 1.11499 1.12508 1.13618 1.14663 1.15132 1.16599 1.17657 1.19869 1.21551 1.21885 1.25626 1.35162 1.35573 1.47013 1.48070 1.56594 1.68707 1.70529 4.73223 4.77410 4.79848 5.14075 5.16204 5.21336 6.32243 7.36825 22.44332 22.45365 22.53297 22.53612 22.54370 22.58287 22.58960 22.63434 22.64224 31.46081 31.47969 41.49405 41.51043 41.51621 166.69946 191.59788 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 S P O O O N N 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 -0.028160 1.007410 -0.245490 -0.246261 -0.607591 -0.505528 -0.511140 -0.314653 -0.306110 -0.319299 -0.320650 -0.292941 -0.288468 -0.294524 -0.292658 -0.838841 0.239385 0.235673 0.239604 0.230166 0.243122 0.232488 0.260017 0.222854 0.186868 0.222725 0.222160 0.195634 0.186911 0.223860 0.224237 0.193735 0.320299 0.262558 0.262607 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 P O O O N N C C C C C C C C C -0.028160 1.007410 -0.245490 -0.246261 -0.607591 -0.505528 -0.511140 0.160405 0.163661 0.156311 0.162222 0.116651 0.129326 0.116247 0.125313 0.006624 0.00000 3.36271082e-02 -1.77680450e-01 -3.79496266e-01 1.69002527e+02 -5.20144333e+00 1.86281839e+02 7.69451708e+00 -4.13186277e+00 1.36957063e+02 -15.9705 -9.1975 -0.0030 -0.0020 0.0003 12.8352 27.6577 32.6958 41.2665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4307 32.2876 41.1870 46.9742 64.8822 105.7234 138.7196 159.8707 169.9168 200.9872 212.7637 217.6994 224.4981 244.4922 274.9305 285.6594 303.8200 310.6663 384.5779 395.3868 402.4738 435.4296 454.8724 460.6810 473.4597 550.0831 573.4830 639.2102 643.6619 671.7551 793.0949 794.5144 837.5556 839.3915 899.2360 900.5912 920.5675 928.6881 974.8400 987.2465 1005.8272 1015.1862 1016.8756 1048.5900 1050.4102 1051.8602 1054.4643 1073.0795 1073.8138 1109.0831 1111.9020 1138.6626 1154.6990 1190.4018 1191.2467 1241.9158 1245.8725 1271.9197 1272.4085 1299.1626 1302.4470 1325.5766 1327.4633 1340.2626 1340.7675 1351.9124 1353.7553 1357.7040 1366.7932 1367.9933 1440.4191 1443.0613 1447.1935 1449.5730 1450.5208 1453.6403 1457.4362 1461.0182 1462.9076 1468.0091 2941.2088 2942.4964 2946.8774 2952.2710 2956.5616 2958.5935 2961.3135 2962.8163 2986.6706 3056.1680 3056.3246 3066.5697 3071.1274 3079.9968 3082.5160 3086.2784 3087.6645 3109.3106 3145.8216 3.3470 4.6330 3.8577 3.1660 4.5068 7.4577 4.7583 3.3424 1.2190 3.8900 3.6970 4.4468 3.1884 2.8128 2.8813 3.5904 4.0609 3.3689 2.4738 2.0994 3.3478 7.0704 2.8969 2.7794 8.0014 3.2650 2.4831 5.6292 2.9342 3.2397 4.1165 4.1870 1.6332 1.6425 2.3727 2.4358 3.5983 3.5510 1.1628 5.6260 1.2969 2.3345 2.2593 2.2497 2.0795 2.1089 2.3757 3.7912 4.1910 2.2103 2.2378 5.5037 4.8164 1.0626 1.0619 1.2747 1.3199 1.2176 1.2195 1.3454 1.3397 1.2409 1.2333 1.2274 1.2297 1.1493 1.3125 1.3150 1.2531 1.2534 1.0834 1.0830 1.0946 1.0952 1.0799 1.0764 1.0503 1.0868 1.0876 1.0562 1.0686 1.0690 1.0682 1.0676 1.0640 1.0649 1.0652 1.0641 1.0332 1.0968 1.0969 1.0956 1.0950 1.0960 1.0958 1.0981 1.0980 1.0978 1.1067 0.0015 0.0028 0.0039 0.0041 0.0112 0.0491 0.0539 0.0503 0.0207 0.0926 0.0986 0.1242 0.0947 0.0991 0.1283 0.1726 0.2209 0.1916 0.2156 0.1934 0.3195 0.7898 0.3532 0.3475 1.0568 0.5821 0.4811 1.3551 0.7162 0.8614 1.5255 1.5573 0.6750 0.6818 1.1304 1.1640 1.7967 1.8044 0.6511 3.2307 0.7731 1.4175 1.3765 1.4575 1.3519 1.3747 1.5564 2.5721 2.8473 1.6019 1.6300 4.2043 3.7837 0.8871 0.8878 1.1583 1.2071 1.1606 1.1633 1.3379 1.3390 1.2847 1.2804 1.2990 1.3025 1.2376 1.4172 1.4282 1.3792 1.3820 1.3244 1.3287 1.3508 1.3558 1.3387 1.3401 1.3144 1.3668 1.3714 1.3411 5.4465 5.4533 5.4656 5.4822 5.4799 5.4918 5.5038 5.5033 5.4300 6.0355 6.0371 6.0705 6.0849 6.1261 6.1346 6.1626 6.1677 6.2534 6.4529 0.5495 0.3553 0.1158 0.3198 1.0048 0.2391 3.8451 4.6527 0.4281 19.1868 0.5544 14.4516 2.2739 3.3645 12.6213 11.7873 4.0453 6.2210 4.8394 0.1102 1.0921 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