Gaussian 09 GINC-KIMIK2030 CBGUSER 000258923 EM64L-G09RevD.01 21-Feb-2018 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 275.2013609999998 0 1 AuxInfo=1/0/N:9,19,18,16,17,12,13,15,10,11,14,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4,19.1/rA:34S1P4ONNC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s4;s6;s7;s8;s8;s3s11;s10s14;s12;s13;s16s17;s3;s5;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5338.inp" -scrdir="/scratch/" chk=000258923.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 000258923 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 32 31 16 14 14 12 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 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 2 2 0 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 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 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 2 4 5 8 14 19 6 9 7 20 7 10 11 12 13 21 22 23 15 24 14 25 16 26 17 27 15 28 18 29 18 30 31 32 33 34 1.918 1.7803 1.7808 1.8422 1.3755 1.4481 1.4473 1.4847 1.4263 1.0307 1.4334 1.3953 1.3935 1.3965 1.3943 1.1065 1.1029 1.1063 1.3965 1.0899 1.4061 1.0833 1.399 1.0939 1.4012 1.0966 1.406 1.0875 1.3999 1.0885 1.3978 1.0889 1.0902 1.0936 1.0982 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 14 2 2 6 2 2 7 4 4 7 5 5 6 2 2 12 4 4 4 21 21 22 6 6 15 7 7 14 8 8 16 8 8 17 3 3 11 10 10 14 12 12 18 13 13 18 16 16 17 3 3 3 32 32 33 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 4 5 8 5 8 8 19 6 9 9 7 20 20 7 10 10 6 11 11 12 13 13 21 22 23 22 23 23 15 24 24 14 25 25 16 26 26 17 27 27 11 15 15 14 28 28 18 29 29 18 30 30 17 31 31 32 33 34 33 34 34 115.8203 114.6848 114.7387 96.6338 108.1853 104.8358 118.1141 105.5568 116.3423 116.7787 106.8218 120.1911 117.3354 115.2475 124.6501 119.7033 114.6906 124.0053 121.2092 119.5922 119.0313 121.3759 108.6435 115.3908 109.6288 107.6955 106.0348 109.0251 119.8333 120.2914 119.8704 117.3455 120.6574 121.9926 119.196 121.8231 118.9776 119.1095 122.0149 118.874 124.8716 112.7089 122.4188 119.4711 121.0667 119.4573 119.997 120.0055 119.9968 120.077 119.8269 120.0949 120.2408 119.8362 119.9227 110.3464 101.6841 110.3471 111.0097 112.0534 110.9425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 8 8 1 1 4 4 8 8 1 1 4 4 5 5 19 19 14 14 14 2 2 9 9 2 2 2 6 6 6 2 2 20 20 4 4 10 10 4 4 7 7 5 5 6 6 2 2 13 13 2 2 12 12 6 6 24 24 7 7 25 25 8 8 26 26 8 8 27 27 3 3 11 11 12 12 29 29 13 13 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 14 14 19 19 19 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 6 9 6 9 6 9 7 20 7 20 7 20 12 13 12 13 12 13 11 15 32 33 34 7 10 7 10 21 22 23 21 22 23 6 11 6 11 5 11 5 11 15 24 15 24 14 25 14 25 16 26 16 26 17 27 17 27 14 28 14 28 3 15 3 15 18 29 18 29 18 30 18 30 10 28 10 28 17 31 17 31 16 31 16 31 -126.7487 101.973 -5.1919 -136.4701 102.8392 -28.439 121.7696 -15.1932 -0.6449 -137.6077 -111.4896 111.5477 162.2212 -17.4987 -66.773 113.507 35.5136 -144.2063 1.3297 -178.9488 -62.6937 179.4561 61.6828 10.0722 -177.2319 141.1008 -46.2033 -173.2191 65.7684 -57.7622 60.9703 -60.0422 176.4272 6.7114 -176.8018 145.1019 -38.4113 -11.5573 171.8478 175.3584 -1.2365 -172.3534 6.8483 0.0391 179.2408 -174.8851 4.363 1.3825 -179.3694 179.6817 -0.9836 -0.6051 178.7296 -179.5393 0.9183 0.7459 -178.7965 0.9281 -179.8891 -178.277 0.9057 179.3028 -0.3929 0.0654 -179.6303 0.1341 179.8298 -179.2197 0.476 -0.4171 179.97 179.1397 -0.4732 179.5043 0.3082 -0.7664 -179.9625 0.1821 179.9558 -179.5136 0.26 -0.0391 -179.8126 179.5727 -0.2007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 57733 LenC2= 10202 LenP2D= 31962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00361 0.00423 0.00601 0.01040 0.01056 0.01532 0.01583 0.01642 0.01769 0.02013 0.02025 0.02045 0.02072 0.02078 0.02095 0.02098 0.02102 0.02103 0.02107 0.02111 0.02124 0.02128 0.02137 0.02145 0.05260 0.06671 0.07122 0.07371 0.09008 0.09909 0.10576 0.11404 0.14869 0.15819 0.15978 0.15993 0.15998 0.16000 0.16000 0.16000 0.16006 0.16010 0.16042 0.16052 0.16108 0.16417 0.16518 0.21169 0.21986 0.22001 0.22598 0.23005 0.23332 0.23534 0.23906 0.24376 0.24739 0.24979 0.25042 0.25650 0.27350 0.30276 0.32495 0.32972 0.33101 0.33368 0.33890 0.34067 0.34369 0.34387 0.34437 0.34800 0.34835 0.34945 0.34993 0.35116 0.35684 0.36136 0.37585 0.39255 0.40288 0.41667 0.42040 0.42157 0.42770 0.43229 0.44631 0.45716 0.45776 0.46052 0.46140 0.46320 0.46809 0.49673 0.52271 RFO step: Lambda=-3.23847861D-08. 1 2 0.00120692 0.00000095 0.00000078 0.00000034 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 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 3.94649 3.36721 3.34869 3.52659 2.66489 2.76106 2.68040 2.76703 2.67106 1.92483 2.69582 2.66383 2.66161 2.67576 2.66809 2.09310 2.09059 2.08505 2.67075 2.06797 2.68574 2.06725 2.66805 2.07036 2.67104 2.07246 2.67367 2.06634 2.67571 2.06998 2.67275 2.06990 2.07075 2.09493 2.07898 2.09464 2.06825 2.10438 1.95513 1.54857 1.87999 1.86093 2.04910 1.96795 2.13449 2.13574 1.98811 2.12264 2.13625 1.96374 2.22901 2.09029 1.94388 2.21829 2.12096 2.07851 2.09305 2.11162 1.93911 1.93468 1.91178 1.90175 1.87969 1.89551 2.08234 2.10830 2.09253 2.05878 2.09798 2.12643 2.08244 2.09760 2.10315 2.08327 2.07734 2.12257 2.16009 2.01187 2.11122 2.10269 2.11276 2.06773 2.09606 2.09140 2.09572 2.09620 2.09059 2.09640 2.09679 2.09229 2.09411 1.94646 1.83702 1.94597 1.91111 1.90998 1.91184 -2.04391 0.78640 0.12955 2.95986 1.99802 -1.45485 2.00651 -0.85566 -0.13619 -2.99837 -2.02324 1.39777 3.11747 -0.02830 -0.86130 2.27612 0.78058 -2.36519 0.02820 -3.11384 -1.08108 3.13128 1.05982 -0.09517 3.02785 -2.92522 0.19780 -1.95104 2.21487 0.12349 0.84958 -1.26770 2.92411 0.10937 -3.02148 2.96909 -0.16176 -0.00804 3.12350 -3.13271 -0.00117 -3.13159 0.01429 -0.00975 3.13612 3.14085 -0.00189 0.01099 -3.13174 3.13831 -0.00370 0.00094 -3.14107 -3.13757 0.00761 -0.00023 -3.13825 0.01064 -3.13415 -3.13519 0.00320 3.13102 -0.01011 -0.00941 3.13265 -0.00116 3.14092 3.14085 -0.00025 -0.00024 -3.14125 3.13767 -0.00334 3.14143 0.00295 -0.00060 -3.13907 0.00070 -3.14116 -3.14139 -0.00006 0.00001 -3.14131 3.14102 -0.00031 0.00004 0.00005 0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00033 0.00024 -0.00007 0.00006 0.00001 -0.00006 0.00013 -0.00008 0.00004 0.00004 0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00049 -0.00021 0.00009 -0.00007 -0.00056 0.00017 -0.00006 -0.00008 -0.00024 -0.00012 -0.00001 -0.00051 0.00004 0.00007 -0.00004 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00004 -0.00003 0.00003 0.00009 -0.00003 -0.00002 0.00008 -0.00006 0.00001 -0.00005 0.00004 -0.00003 -0.00008 0.00011 0.00002 -0.00009 0.00007 0.00004 0.00000 -0.00003 0.00006 -0.00002 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00002 -0.00006 0.00001 0.00047 -0.00103 0.00034 -0.00116 0.00046 -0.00104 0.00026 0.00203 -0.00021 0.00156 0.00038 0.00215 0.00126 0.00138 0.00152 0.00164 0.00132 0.00144 -0.00017 -0.00004 0.00011 0.00009 0.00005 -0.00041 -0.00017 0.00112 0.00135 0.00062 0.00062 0.00070 -0.00102 -0.00102 -0.00094 0.00003 -0.00008 -0.00185 -0.00196 0.00024 0.00035 0.00003 0.00013 -0.00032 -0.00026 -0.00007 -0.00001 0.00001 -0.00016 -0.00011 -0.00028 0.00010 0.00015 -0.00002 0.00003 -0.00015 -0.00029 -0.00003 -0.00017 -0.00001 0.00002 -0.00007 -0.00004 0.00016 0.00002 0.00034 0.00020 0.00009 0.00005 0.00004 0.00000 0.00002 -0.00002 0.00015 0.00012 -0.00009 -0.00012 0.00003 0.00000 -0.00011 -0.00004 -0.00007 0.00000 0.00005 -0.00002 0.00009 0.00002 0.00021 0.00006 0.00003 0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00008 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00005 -0.00005 0.00002 0.00002 -0.00003 -0.00005 0.00009 -0.00008 -0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00004 -0.00004 0.00004 0.00004 -0.00007 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00005 0.00000 0.00004 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0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00052 -0.00020 0.00006 -0.00002 -0.00061 0.00018 -0.00004 -0.00011 -0.00029 -0.00003 -0.00008 -0.00059 0.00001 0.00008 -0.00004 -0.00004 0.00008 -0.00009 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00005 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00008 0.00007 -0.00002 -0.00004 0.00006 0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00005 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00042 -0.00103 0.00035 -0.00111 0.00049 -0.00096 0.00035 0.00283 -0.00019 0.00229 0.00044 0.00293 0.00152 0.00164 0.00175 0.00187 0.00159 0.00171 -0.00035 -0.00053 0.00003 0.00000 0.00001 -0.00043 -0.00014 0.00108 0.00136 0.00027 0.00028 0.00029 -0.00134 -0.00133 -0.00132 0.00000 -0.00003 -0.00262 -0.00265 0.00028 0.00030 0.00002 0.00004 -0.00022 -0.00022 0.00008 0.00008 -0.00014 -0.00025 -0.00017 -0.00028 0.00017 0.00016 0.00005 0.00004 -0.00011 -0.00031 0.00001 -0.00018 -0.00008 -0.00001 -0.00008 -0.00001 -0.00003 0.00017 0.00008 0.00028 -0.00009 0.00001 -0.00008 0.00002 -0.00003 -0.00001 0.00018 0.00019 0.00014 0.00006 -0.00004 -0.00011 0.00008 0.00002 -0.00002 -0.00008 -0.00002 0.00004 -0.00004 0.00002 3.94640 3.36760 3.34896 3.52655 2.66499 2.76105 2.68035 2.76716 2.67105 1.92489 2.69585 2.66386 2.66163 2.67577 2.66811 2.09309 2.09059 2.08505 2.67074 2.06798 2.68572 2.06725 2.66803 2.07035 2.67103 2.07247 2.67365 2.06634 2.67572 2.06998 2.67274 2.06990 2.07075 2.09494 2.07898 2.09465 2.06877 2.10418 1.95518 1.54855 1.87938 1.86112 2.04905 1.96784 2.13420 2.13570 1.98803 2.12205 2.13626 1.96382 2.22897 2.09025 1.94396 2.21820 2.12097 2.07853 2.09303 2.11162 1.93909 1.93469 1.91174 1.90174 1.87974 1.89551 2.08237 2.10831 2.09250 2.05879 2.09789 2.12651 2.08242 2.09756 2.10321 2.08328 2.07729 2.12261 2.16011 2.01185 2.11123 2.10269 2.11275 2.06775 2.09608 2.09141 2.09570 2.09618 2.09060 2.09641 2.09679 2.09228 2.09412 1.94652 1.83704 1.94595 1.91109 1.90995 1.91184 -2.04348 0.78537 0.12990 2.95875 1.99851 -1.45582 2.00686 -0.85283 -0.13638 -2.99607 -2.02280 1.40070 3.11899 -0.02666 -0.85955 2.27798 0.78217 -2.36348 0.02785 -3.11438 -1.08106 3.13128 1.05983 -0.09560 3.02771 -2.92414 0.19917 -1.95078 2.21515 0.12378 0.84823 -1.26902 2.92279 0.10936 -3.02151 2.96647 -0.16440 -0.00776 3.12381 -3.13269 -0.00113 -3.13180 0.01406 -0.00967 3.13620 3.14071 -0.00213 0.01083 -3.13202 3.13848 -0.00354 0.00099 -3.14103 -3.13768 0.00730 -0.00022 -3.13843 0.01055 -3.13416 -3.13527 0.00320 3.13099 -0.00994 -0.00933 3.13293 -0.00126 3.14093 3.14076 -0.00023 -0.00027 -3.14126 3.13785 -0.00315 3.14156 0.00302 -0.00064 -3.13919 0.00078 -3.14114 -3.14141 -0.00015 -0.00001 -3.14127 3.14098 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.005072 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.226282e-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 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 2 4 5 8 14 19 6 9 7 20 7 10 11 12 13 21 22 23 15 24 14 25 16 26 17 27 15 28 18 29 18 30 31 32 33 34 2.0884 1.7819 1.7721 1.8662 1.4102 1.4611 1.4184 1.4643 1.4135 1.0186 1.4266 1.4096 1.4085 1.416 1.4119 1.1076 1.1063 1.1034 1.4133 1.0943 1.4212 1.0939 1.4119 1.0956 1.4135 1.0967 1.4148 1.0935 1.4159 1.0954 1.4144 1.0953 1.0958 1.1086 1.1001 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 5 14 2 2 6 2 2 7 4 4 7 5 5 6 2 2 12 4 4 4 21 21 22 6 6 15 7 7 14 8 8 16 8 8 17 3 3 11 10 10 14 12 12 18 13 13 18 16 16 17 3 3 3 32 32 33 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 4 5 8 5 8 8 19 6 9 9 7 20 20 7 10 10 6 11 11 12 13 13 21 22 23 22 23 23 15 24 24 14 25 25 16 26 26 17 27 27 11 15 15 14 28 28 18 29 29 18 30 30 17 31 31 32 33 34 33 34 34 118.502 120.5722 112.0205 88.7263 107.7156 106.6236 117.4046 112.7552 122.2972 122.3686 113.9106 121.6184 122.398 112.5141 127.7129 119.7647 111.3762 127.0987 121.5222 119.0899 119.9229 120.9867 111.1027 110.849 109.5368 108.962 107.6981 108.6048 119.3093 120.7969 119.8934 117.9592 120.2052 121.8356 119.3148 120.1836 120.5016 119.3625 119.023 121.6142 123.7643 115.2716 120.9641 120.4751 121.0522 118.4724 120.0954 119.8285 120.0761 120.1035 119.7817 120.1148 120.137 119.8795 119.9835 111.5241 105.2535 111.4961 109.4983 109.4339 109.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 5 5 8 8 1 1 4 4 8 8 1 1 4 4 5 5 19 19 14 14 14 2 2 9 9 2 2 2 6 6 6 2 2 20 20 4 4 10 10 4 4 7 7 5 5 6 6 2 2 13 13 2 2 12 12 6 6 24 24 7 7 25 25 8 8 26 26 8 8 27 27 3 3 11 11 12 12 29 29 13 13 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 14 14 19 19 19 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 6 9 6 9 6 9 7 20 7 20 7 20 12 13 12 13 12 13 11 15 32 33 34 7 10 7 10 21 22 23 21 22 23 6 11 6 11 5 11 5 11 15 24 15 24 14 25 14 25 16 26 16 26 17 27 17 27 14 28 14 28 3 15 3 15 18 29 18 29 18 30 18 30 10 28 10 28 17 31 17 31 16 31 16 -117.1073 45.0573 7.4229 169.5875 114.4784 -83.357 114.9648 -49.0258 -7.8031 -171.7937 -115.923 80.0864 178.6181 -1.6214 -49.3488 130.4118 44.7238 -135.5156 1.6155 -178.4101 -61.9415 179.4089 60.7235 -5.4529 173.4833 -167.603 11.3332 -111.7866 126.9027 7.0754 48.6771 -72.6336 167.5392 6.2663 -173.1181 170.1164 -9.2679 -0.4604 178.9636 -179.491 -0.067 -179.4266 0.8185 -0.5587 179.6865 179.9574 -0.1082 0.63 -179.4357 179.8117 -0.2122 0.0538 -179.9701 -179.7694 0.4358 -0.0135 -179.8083 0.6095 -179.5737 -179.6334 0.1834 179.394 -0.579 -0.5393 179.4877 -0.0667 179.9616 179.9573 -0.0144 -0.014 -179.9804 179.7753 -0.1911 179.9906 0.1692 -0.0342 -179.8557 0.04 -179.9753 -179.9884 -0.0037 0.0008 -179.9839 179.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.2013609999998 AuxInfo=1/0/N:9,19,18,16,17,12,13,15,10,11,14,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4,19.1/rA:34S1P4ONNC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s4;s6;s7;s8;s8;s3s11;s10s14;s12;s13;s16s17;s3;s5;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.917956 0.000000 7.605883 6.260244 0.000000 3.134047 1.780266 5.589565 0.000000 3.114887 1.780784 4.944749 2.659515 0.000000 4.102159 2.577969 4.151047 1.447263 2.407714 0.000000 4.046423 2.583720 3.691029 2.432898 1.426299 1.433427 0.000000 3.166928 1.842196 7.218062 2.934297 2.871384 3.690187 3.730945 0.000000 4.052939 2.778414 6.494163 1.484742 3.912429 2.497059 3.681385 3.134083 0.000000 5.390584 3.947011 3.613799 2.517449 3.698716 1.395265 2.446124 4.922517 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AuxInfo=1/0/N:9,19,18,16,17,12,13,15,10,11,14,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4,19.1/rA:34S1P4ONNC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s4;s6;s7;s8;s8;s3s11;s10s14;s12;s13;s16s17;s3;s5;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.088392 0.000000 7.841241 6.413188 0.000000 3.329838 1.781852 5.638992 0.000000 3.356504 1.772052 5.012905 2.484913 0.000000 4.282056 2.672458 4.227558 1.418405 2.345824 0.000000 4.297984 2.677392 3.748207 2.365707 1.413462 1.426568 0.000000 3.281245 1.866191 7.515500 2.946418 2.918044 3.898517 3.895536 0.000000 3.790789 2.847306 6.625247 1.464251 3.919004 2.525807 3.742254 3.740726 0.000000 5.522648 4.050293 3.699906 2.538716 3.664527 1.409637 2.453323 5.191347 3.075761 0.000000 5.535645 4.048178 2.497273 3.691490 2.526524 2.473838 1.408464 5.176038 4.973639 2.862845 0.000000 4.605286 2.838484 7.208143 3.356465 3.286603 3.988967 3.965860 1.415951 4.213551 5.109148 5.065254 0.000000 3.428611 2.846898 8.884080 4.093931 4.100734 5.198607 5.209494 1.411894 4.601713 6.493054 6.496917 2.461070 0.000000 6.537504 5.053762 1.410199 4.229616 3.774515 2.820956 2.425015 6.196463 5.252821 2.455086 1.421234 5.972623 7.562981 0.000000 6.533492 5.056395 2.386209 3.789336 4.212804 2.436183 2.809717 6.204110 4.478958 1.413300 2.467960 5.992401 7.562369 1.414843 0.000000 5.715074 4.156627 8.373044 4.689857 4.631425 5.344290 5.324563 2.440469 5.363147 6.373290 6.331446 1.411872 2.834189 7.206968 7.226183 0.000000 4.822136 4.163535 9.849284 5.242129 5.239997 6.296820 6.303812 2.438927 5.672804 7.525569 7.523465 2.834003 1.413455 8.568141 8.569882 2.452788 0.000000 5.804120 4.681308 9.623870 5.485981 5.456557 6.357851 6.352072 2.815153 5.997571 7.474819 7.453250 2.450122 2.450234 8.414186 8.424451 1.415927 1.414358 0.000000 8.257268 6.908895 1.461091 6.476647 5.293718 5.130557 4.281809 7.952247 7.627582 4.906782 2.875123 7.653834 9.270383 2.453601 3.722335 8.766835 10.205319 9.981363 0.000000 3.644894 2.463781 5.286031 3.481553 1.018577 3.301789 2.139667 3.388385 4.890837 4.549185 2.825572 3.780790 4.393014 4.214505 4.905393 4.998040 5.475673 5.729061 5.287537 0.000000 4.112739 3.523704 6.530027 2.130426 4.412680 2.783017 4.042509 4.716653 1.107622 3.000810 5.123947 5.249066 5.552111 5.224518 4.334784 6.445456 6.694476 7.083070 7.603193 5.353066 0.000000 4.793426 3.619923 6.815450 2.126258 4.564069 2.935173 4.245614 4.111515 1.106293 3.176304 5.381855 4.264631 4.998400 5.492121 4.566553 5.254131 5.863799 5.974613 7.912046 5.568178 1.801955 0.000000 3.318277 2.828283 7.600638 2.107603 4.288845 3.416259 4.441205 3.508693 1.103362 4.144464 5.767454 4.242485 4.051995 6.208316 5.532737 5.275171 5.124290 5.652779 8.519075 5.173986 1.785295 1.794478 0.000000 5.904426 4.563108 4.562245 2.843444 4.528444 2.182712 3.452197 5.609020 2.830047 1.094324 3.957119 5.542923 6.827955 3.444271 2.176369 6.730675 7.820273 7.778572 5.864643 5.471855 2.603337 2.695483 3.929016 0.000000 5.901701 4.536764 2.792634 4.540487 2.817293 3.462243 2.175040 5.561148 5.899594 3.956672 1.093941 5.452109 6.810104 2.203820 3.467392 6.642254 7.793285 7.721151 2.576229 2.713702 6.089248 6.358622 6.603233 5.050958 0.000000 4.964699 2.954305 6.228973 3.042375 2.936724 3.315647 3.272049 2.182918 4.053284 4.307835 4.237202 1.095588 3.451157 5.033979 5.065160 2.182641 3.929568 3.446172 6.724989 3.534074 5.011522 4.023837 4.365233 4.818148 4.690306 0.000000 2.797507 2.949341 9.281647 4.339013 4.369799 5.518230 5.538741 2.167640 4.727566 6.835008 6.853473 3.444705 1.096700 7.944449 7.937587 3.930597 2.196761 3.454375 9.656538 4.601131 5.544216 5.300238 4.020793 7.148465 7.154162 4.342340 0.000000 7.520759 6.093150 2.557518 4.711861 5.306134 3.436013 3.902757 7.210357 5.191238 2.188000 3.444814 6.939312 8.565073 2.161602 1.093458 8.118902 9.542278 9.346193 4.014886 5.989143 4.927583 5.148692 6.279031 2.522754 4.355578 5.985404 8.949124 0.000000 6.712381 5.013731 8.428151 5.323236 5.249689 5.786026 5.756909 3.434556 6.001247 6.659619 6.602500 2.175263 3.929573 7.364681 7.391017 1.095385 3.445159 2.181575 8.813688 5.611931 7.071692 5.739168 6.045889 7.008559 6.897291 2.512810 5.025967 8.208154 0.000000 5.325089 5.023042 10.896335 6.169034 6.180950 7.289367 7.302559 3.432065 6.485999 8.529065 8.536527 3.929346 2.176149 9.607785 9.605214 3.445631 1.095343 2.180542 11.228054 6.352603 7.470070 6.704803 5.810561 8.788063 8.776634 5.024911 2.532453 10.580502 4.350529 0.000000 6.848137 5.777097 10.534025 6.535800 6.506407 7.384081 7.377748 3.910948 6.986526 8.450712 8.427815 3.441511 3.442556 9.364456 9.375325 2.179799 2.179506 1.095795 10.866117 6.738933 8.082380 6.877211 6.624697 8.723287 8.664053 4.350620 4.363012 10.266346 2.510780 2.511552 0.000000 8.239499 6.750485 2.133612 6.466631 5.065853 5.192556 4.207997 7.568052 7.715809 5.152084 2.858622 7.142431 8.874020 2.784074 4.105111 8.149784 9.699561 9.377575 1.108587 4.979003 7.848825 7.954420 8.563504 6.153175 2.358609 6.216181 9.346631 4.528800 8.123092 10.725376 10.205627 0.000000 9.325378 7.993097 2.047170 7.486614 6.391941 6.110839 5.349555 9.028875 8.577071 5.730609 3.949972 8.682557 10.356773 3.333088 4.432970 9.760268 11.272004 11.003769 1.100148 6.380235 8.497452 8.812474 9.504943 6.609062 3.669147 7.724709 10.753710 4.484989 9.744865 12.301945 11.864320 1.803733 0.000000 7.816620 6.700454 2.133148 6.451211 5.072730 5.180675 4.209095 7.894965 7.631332 5.128808 2.862542 7.781772 9.144273 2.774910 4.083253 8.961296 10.164437 10.083360 1.108434 4.941629 7.549733 8.063789 8.449225 6.123824 2.377917 6.947734 9.417553 4.502159 9.130080 11.142397 11.012246 1.809774 1.804076 0.000000 0.5520244 0.1761298 0.1607792 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 57733 LenC2= 10083 LenP2D= 31405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.24D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1465.00929277705 -1465.09995179362 -0.090659016562 -1465.29067649927 -0.190724705652 -1464.63947473765 0.651201761618 -1465.28018051389 -0.640705776241 -1465.35912985342 -0.078949339527 -1465.35965325209 -0.000523398674 -1465.35973471028 -0.000081458188 -1465.35974203991 -0.000007329635 -1465.35974384707 -0.000001807152 -1465.36003622941 -0.000292382339 -1465.36003684074 -0.000000611336 -1465.36003658294 0.000000257800 -1465.36003695483 -0.000000371892 -1465.36003696398 -0.000000009144 -1465.36003696437 -0.000000000392 -1465.36003696463 -0.000000000265 -1465.36003696458 0.000000000058 -1465.36003696462 -0.000000000040 -1465.36003696 19 1.460552894320e+03 -6.782097911227e+03 2.188671488732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19629056e-01 -1.47066607e+00 7.65425147e-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 16 15 8 7 7 6 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 -0.025931564 0.048489181 -0.057372029 -0.000193046 -0.035832777 0.022566128 0.014154391 -0.004930644 0.003229160 0.004235893 -0.024898039 0.012812264 0.012228253 0.011123091 0.008779605 0.000809572 0.003446871 -0.011203216 -0.006403645 0.000217390 0.006822561 0.009194941 0.007006080 -0.007342003 0.001608569 0.017041980 0.001039832 -0.000522545 0.004779812 0.006379716 0.004394699 -0.000054087 0.001585012 0.008841957 -0.008838070 0.007014280 -0.012537385 0.008392388 -0.002730364 0.001728215 0.005624016 0.006557166 -0.002239452 0.002460661 0.002730457 0.001836315 -0.007115269 0.004581419 -0.007929704 0.003514906 -0.002354927 -0.008340853 -0.006715168 0.005860981 0.010019216 0.002791342 0.010036135 -0.006848052 0.001985194 0.004714234 -0.000462187 -0.000557842 -0.002113579 -0.000299141 -0.005221230 -0.001106288 0.000706381 -0.002110225 -0.000994232 0.000075879 0.002362036 0.001947084 0.000139201 -0.005411484 -0.004522821 0.001782494 0.001703132 -0.002197918 0.005022738 0.000223888 -0.000916776 0.003407106 -0.000921251 0.001501847 0.001185305 -0.003742642 0.002592126 -0.004205595 0.001193802 -0.000588425 -0.002904710 -0.002109782 0.001652463 -0.004109810 -0.008135891 -0.003372328 0.001473900 -0.005674037 -0.006090247 0.000082663 -0.000087334 -0.009497315 0.057372029 0.010790329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1465.39472532822 -1465.39474881652 -0.000023488295 -1465.39474758955 0.000001226967 -1465.39474906063 -0.000001471084 -1465.39474910767 -0.000000047040 -1465.39474912048 -0.000000012807 -1465.39474912113 -0.000000000648 -1465.39474912117 -0.000000000043 -1465.39474912118 -0.000000000004 -1465.39474912 9 1.459560856039e+03 -6.707273510327e+03 2.151837701759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.041014 -76.469754 -18.785129 -14.032320 -14.030644 -9.956859 -9.953582 -9.947917 -9.941943 -9.936868 -9.932751 -9.927631 -9.925759 -9.924333 -9.924088 -9.923046 -9.906878 -9.905556 -9.894128 -7.641632 -6.441305 -5.667403 -5.655737 -5.653365 -4.658186 -4.657850 -4.655539 -0.960079 -0.899740 -0.826594 -0.795697 -0.766542 -0.711967 -0.692741 -0.684469 -0.675213 -0.658678 -0.646673 -0.605489 -0.569523 -0.566690 -0.560861 -0.533241 -0.529820 -0.491199 -0.484175 -0.462365 -0.447635 -0.429271 -0.420759 -0.419185 -0.409952 -0.406639 -0.405688 -0.395443 -0.391708 -0.389598 -0.372447 -0.361749 -0.359230 -0.347171 -0.343429 -0.335431 -0.321743 -0.318350 -0.316699 -0.295363 -0.279418 -0.274162 -0.250502 -0.243693 -0.228893 -0.208013 -0.196784 -0.193154 -0.156434 -0.078683 -0.054204 -0.039020 -0.023638 -0.010968 -0.001692 0.028591 0.048031 0.056159 0.083963 0.085006 0.090169 0.094943 0.096939 0.111376 0.115870 0.117544 0.120990 0.129551 0.135210 0.143645 0.150732 0.153519 0.169465 0.171570 0.172610 0.176560 0.185385 0.198226 0.203462 0.208151 0.212737 0.224556 0.225279 0.234188 0.242162 0.256086 0.261557 0.272581 0.283850 0.291663 0.293561 0.298384 0.304716 0.317926 0.325302 0.330360 0.335374 0.336210 0.340055 0.345157 0.353251 0.355415 0.365912 0.373362 0.385904 0.387229 0.388344 0.388845 0.395874 0.400311 0.407239 0.413889 0.418420 0.424233 0.431767 0.434186 0.437471 0.455710 0.467372 0.468500 0.476505 0.492942 0.507384 0.510840 0.525548 0.539720 0.568797 0.578640 0.593102 0.598027 0.606267 0.611704 0.623843 0.627951 0.633090 0.643479 0.653526 0.660372 0.675492 0.698116 0.713057 0.726071 0.740608 0.778372 0.784461 0.797294 0.804951 0.813644 0.863243 0.874756 0.887969 0.897233 0.919109 0.927931 0.951287 0.957564 0.971948 0.986058 1.014900 1.021169 1.037430 1.049234 1.051787 1.054385 1.079933 1.084203 1.097275 1.109151 1.123741 1.159017 1.167085 1.189673 1.216314 1.253998 1.266929 1.312728 1.351591 1.429954 1.466185 1.470953 1.483044 1.801567 4.689813 4.717972 4.806932 5.147262 5.174357 5.246971 6.401776 7.323435 22.280128 22.300342 22.515241 22.532904 22.536854 22.542232 22.557278 22.597956 22.626595 22.659340 22.661840 22.724942 22.758767 22.783787 31.518720 31.550070 41.566818 166.797456 191.518386 121.096343 106.132590 29.116593 22.046697 22.045764 15.957452 15.955019 15.958385 15.954659 15.954195 15.958206 15.954835 15.956199 15.955773 15.954792 15.955893 15.954130 15.955294 15.954920 18.392968 15.606370 17.449381 17.467833 17.470485 14.671930 14.670115 14.675071 2.534243 1.785778 1.970450 1.503517 1.612776 1.721186 1.616611 1.692204 1.689386 1.809099 1.679481 1.917996 1.700084 1.509140 1.543340 1.780049 1.624933 1.332076 1.091787 1.662171 1.550440 1.452504 1.421576 1.453983 1.140795 1.182579 1.441367 1.325992 1.323171 1.222358 1.321120 1.430800 1.359833 1.125237 1.409430 1.446762 1.426306 1.469246 1.414311 1.587916 2.162739 1.369142 1.201558 1.145265 1.735172 1.566408 1.602084 1.731876 1.762258 1.577161 1.392980 2.558768 1.844958 1.853137 1.881837 1.975614 1.900069 1.963073 1.598972 1.409410 1.313474 1.371589 1.296954 1.514936 1.535687 1.615334 1.215713 1.198343 1.255561 1.316929 1.398577 1.414260 1.194353 1.600957 1.059661 1.678265 1.777699 1.495789 1.202561 1.175739 1.104977 1.479274 1.489990 1.113396 1.329187 1.409900 1.636642 1.317577 1.605692 1.775393 1.348098 1.647071 1.837019 1.663176 1.543221 1.842029 1.963585 1.615104 1.729355 1.621270 1.582710 1.599824 1.491852 1.703665 1.939136 1.865581 1.870207 1.981529 1.611114 1.928107 1.942694 2.314069 1.780894 2.264952 2.214465 1.870276 1.876456 2.046346 2.135236 2.223801 1.811736 2.150411 2.220659 2.462474 1.651823 2.399165 2.168043 2.165286 2.468305 2.244944 3.122211 3.195422 2.284362 2.476428 2.622728 2.281021 2.431494 2.093067 2.465475 2.520518 2.618896 2.691898 2.629828 2.596068 2.648098 2.576037 2.715473 2.530661 3.014894 2.896866 2.793611 2.884893 2.861483 2.923613 2.923601 2.891301 2.864350 2.957644 2.914402 2.948343 2.706713 2.796756 2.659255 2.776649 2.657022 2.593965 2.730273 2.663878 2.734811 2.959530 2.712461 2.656377 2.776560 2.670875 2.777687 2.745072 2.793078 3.267548 3.658601 2.910160 4.205091 5.388701 11.738244 11.593182 11.585841 13.836964 13.843360 13.615595 25.528651 29.543252 57.410383 57.408223 57.390998 57.398981 57.404981 57.404455 57.403538 57.406559 57.393962 57.396742 57.397596 57.399499 57.381797 57.383136 80.072176 80.069808 105.841171 431.622033 494.996145 1.459560856039D+03 PT4363.500S 2018-02-21T17:01:54.000+01:00 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 S P O N N C 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 -0.151094 0.383157 -0.259622 -0.431934 -0.699980 0.365447 0.355412 0.109102 -0.648038 -0.339770 -0.538004 -0.286170 -0.343365 0.354271 -0.406691 -0.235853 -0.219187 -0.229326 -0.539318 0.327317 0.240503 0.243103 0.248685 0.233241 0.254950 0.272994 0.280690 0.255408 0.240200 0.239092 0.237100 0.220333 0.245261 0.222084 0.00000 -9.95686 -9.95358 -9.94792 -9.94194 -9.93687 -9.93275 -9.92763 -9.92576 -9.92433 -9.92409 -9.92305 -9.90688 -9.90556 -9.89413 -7.64163 -6.44130 -5.66740 -5.65574 -5.65336 -4.65819 -4.65785 -4.65554 -0.96008 -0.89974 -0.82659 -0.79570 -0.76654 -0.71197 -0.69274 -0.68447 -0.67521 -0.65868 -0.64667 -0.60549 -0.56952 -0.56669 -0.56086 -0.53324 -0.52982 -0.49120 -0.48418 -0.46237 -0.44764 -0.42927 -0.42076 -0.41918 -0.40995 -0.40664 -0.40569 -0.39544 -0.39171 -0.38960 -0.37245 -0.36175 -0.35923 -0.34717 -0.34343 -0.33543 -0.32174 -0.31835 -0.31670 -0.29536 -0.27942 -0.27416 -0.25050 -0.24369 -0.22889 -0.20801 -0.19678 -0.19315 -0.15643 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0.81405 0.77341 0.31083 0.77717 0.84266 0.91106 0.00113 0.06254 -0.01920 1.17431 0.81415 0.74424 0.55329 0.91604 0.84301 0.87586 0.13417 0.16642 0.16221 1.17442 0.81414 0.75619 0.52348 0.90821 0.87028 0.82464 -0.04844 0.18727 0.21312 1.17442 0.81414 0.75719 0.52004 0.93658 0.85217 0.81471 0.13861 0.06223 0.14374 1.17445 0.81415 0.75918 0.53014 0.92804 0.85772 0.80807 0.07451 0.12270 0.15478 1.17435 0.81432 0.74778 0.68571 0.96493 0.85758 0.81311 0.22400 0.13884 0.11691 0.48676 0.18771 0.50964 0.25059 0.51077 0.25478 0.50827 0.24675 0.51514 0.24838 0.51377 0.24455 0.51320 0.21451 0.50642 0.20972 0.51137 0.24168 0.51494 0.24912 0.51470 0.24979 0.51505 0.25026 0.51219 0.27255 0.51317 0.24238 0.51190 0.27003 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 S P O N N C 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 -0.210109 0.560489 -0.269225 -0.551234 -0.803985 0.358232 0.390724 0.103478 -0.626045 -0.309313 -0.504017 -0.287781 -0.330910 0.351886 -0.383706 -0.223303 -0.213831 -0.223740 -0.537525 0.325534 0.239767 0.234450 0.244982 0.236471 0.241684 0.272283 0.283856 0.246956 0.235945 0.235509 0.234692 0.215262 0.244456 0.218071 0.00000 -4.39004340e-01 -1.45987370e+00 4.52610644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1158 -3.7106 1.1504 4.0419 -117.0473 -125.0297 -124.9734 0.9805 -11.6379 13.5071 5.3029 -2.6796 -2.6233 0.9805 -11.6379 13.5071 -15.0281 -97.7777 63.3716 39.5560 -79.9998 -7.4546 46.9019 -41.8391 48.4198 26.9348 -6183.2861 -1710.4945 -1107.3367 144.6175 -253.4580 205.5231 162.9684 -100.5344 176.0991 -1306.9382 -1292.0940 -466.3805 90.4147 -115.6982 95.4729 0 -1465.3947491 6.01E-9 1.9E-5 3.9425505,-1.9922224,-1.9503281,0.7289916,-8.6524602,10.0421807 C01 [X(C14H15N2O1P1S1)] -0.4390043 -1.4598737 0.4526106 @ -0.000022645 0.000016407 -0.000032424 -0.000035414 0.000010041 -0.000054258 0.000039594 -0.000005154 0.000004398 0.000046466 -0.000033013 0.000059955 0.000046032 -0.000081184 0.000030422 -0.000020636 0.000021054 -0.000022200 -0.000006883 0.000007807 0.000004938 0.000008903 -0.000006919 0.000005857 -0.000022099 0.000029774 -0.000019098 0.000005433 -0.000002077 -0.000003177 0.000023376 -0.000007772 0.000012390 -0.000001524 0.000000298 0.000011303 -0.000007426 -0.000019240 -0.000013356 -0.000046596 0.000025974 -0.000002212 0.000001954 0.000007441 0.000007932 0.000004725 -0.000000690 -0.000004523 0.000003346 -0.000004186 -0.000006664 -0.000000867 0.000001093 0.000004079 -0.000003537 0.000001451 0.000030439 -0.000005796 0.000017330 -0.000024597 -0.000003984 0.000003260 -0.000012556 -0.000006439 0.000011739 -0.000008681 -0.000001288 0.000002530 -0.000019285 -0.000006098 0.000013462 -0.000003209 -0.000004561 -0.000006095 0.000010042 0.000000519 0.000004755 0.000003077 0.000003671 -0.000006959 -0.000007358 -0.000005292 0.000013784 0.000003849 -0.000000704 0.000004047 0.000008329 0.000000941 -0.000011098 -0.000009222 0.000001622 -0.000003738 0.000001032 0.000006008 -0.000002532 0.000014982 0.000005123 0.000000763 0.000017982 0.000004076 -0.000002350 0.000011816 275.2013609999998 AuxInfo=1/0/N:9,19,18,16,17,12,13,15,10,11,14,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4,19.1/rA:34S1P4ONNC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s4;s6;s7;s8;s8;s3s11;s10s14;s12;s13;s16s17;s3;s5;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000258923 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15N2OPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.2013609999998 0 1 AuxInfo=1/0/N:9,19,18,16,17,12,13,15,10,11,14,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4,19.1/rA:34S1P4ONNC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s4;s6;s7;s8;s8;s3s11;s10s14;s12;s13;s16s17;s3;s5;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18304.inp" -scrdir="/scratch/" chk=000258923-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 000258923 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 32 31 16 14 14 12 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 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 2 2 0 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 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| 0.000297 0.000069 0.098618 0.029717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.823746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1630.4802457458 236 540 236 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 275.2013609999998 AuxInfo=1/0/N:9,19,18,16,17,12,13,15,10,11,14,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4,19.1/rA:34S1P4ONNC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s4;s6;s7;s8;s8;s3s11;s10s14;s12;s13;s16s17;s3;s5;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.088392 0.000000 7.841240 6.413187 0.000000 3.329837 1.781852 5.638991 0.000000 3.356504 1.772052 5.012904 2.484913 0.000000 4.282055 2.672457 4.227558 1.418404 2.345823 0.000000 4.297983 2.677391 3.748207 2.365708 1.413461 1.426569 0.000000 3.281245 1.866191 7.515500 2.946418 2.918045 3.898517 3.895535 0.000000 3.790788 2.847305 6.625247 1.464251 3.919004 2.525806 3.742254 3.740726 0.000000 5.522648 4.050292 3.699905 2.538716 3.664527 1.409637 2.453324 5.191347 3.075761 0.000000 5.535645 4.048178 2.497272 3.691490 2.526524 2.473838 1.408464 5.176039 4.973639 2.862845 0.000000 4.605286 2.838485 7.208143 3.356465 3.286603 3.988967 3.965859 1.415951 4.213552 5.109149 5.065255 0.000000 3.428611 2.846899 8.884080 4.093931 4.100735 5.198607 5.209494 1.411894 4.601714 6.493055 6.496917 2.461070 0.000000 6.537503 5.053761 1.410199 4.229616 3.774514 2.820956 2.425015 6.196463 5.252820 2.455085 1.421234 5.972624 7.562981 0.000000 6.533492 5.056395 2.386209 3.789337 4.212803 2.436184 2.809718 6.204110 4.478958 1.413300 2.467960 5.992402 7.562369 1.414843 0.000000 5.715074 4.156627 8.373044 4.689857 4.631425 5.344290 5.324563 2.440469 5.363147 6.373291 6.331446 1.411872 2.834189 7.206969 7.226184 0.000000 4.822137 4.163535 9.849283 5.242129 5.239997 6.296820 6.303811 2.438927 5.672805 7.525569 7.523466 2.834003 1.413455 8.568141 8.569882 2.452787 0.000000 5.804119 4.681308 9.623869 5.485980 5.456557 6.357851 6.352071 2.815153 5.997571 7.474819 7.453250 2.450122 2.450234 8.414185 8.424451 1.415926 1.414357 0.000000 8.257267 6.908894 1.461091 6.476647 5.293717 5.130557 4.281809 7.952247 7.627582 4.906782 2.875122 7.653834 9.270383 2.453601 3.722335 8.766835 10.205319 9.981362 0.000000 3.644893 2.463780 5.286031 3.481553 1.018577 3.301789 2.139666 3.388385 4.890836 4.549185 2.825573 3.780789 4.393014 4.214506 4.905393 4.998040 5.475672 5.729060 5.287537 0.000000 4.112739 3.523704 6.530027 2.130426 4.412680 2.783016 4.042509 4.716652 1.107621 3.000811 5.123947 5.249066 5.552110 5.224517 4.334784 6.445456 6.694475 7.083070 7.603193 5.353066 0.000000 4.793426 3.619923 6.815450 2.126258 4.564069 2.935172 4.245614 4.111516 1.106293 3.176304 5.381856 4.264632 4.998401 5.492121 4.566553 5.254132 5.863800 5.974614 7.912046 5.568178 1.801955 0.000000 3.318277 2.828283 7.600638 2.107604 4.288845 3.416259 4.441206 3.508693 1.103363 4.144464 5.767454 4.242486 4.051995 6.208316 5.532737 5.275171 5.124290 5.652779 8.519075 5.173986 1.785294 1.794479 0.000000 5.904425 4.563108 4.562245 2.843444 4.528443 2.182711 3.452198 5.609020 2.830046 1.094324 3.957119 5.542923 6.827955 3.444271 2.176370 6.730675 7.820272 7.778572 5.864643 5.471855 2.603337 2.695482 3.929017 0.000000 5.901701 4.536764 2.792633 4.540487 2.817292 3.462244 2.175040 5.561148 5.899593 3.956672 1.093941 5.452109 6.810105 2.203819 3.467391 6.642254 7.793285 7.721151 2.576229 2.713703 6.089248 6.358622 6.603234 5.050958 0.000000 4.964698 2.954304 6.228973 3.042375 2.936723 3.315648 3.272049 2.182918 4.053284 4.307835 4.237202 1.095588 3.451157 5.033980 5.065161 2.182641 3.929568 3.446172 6.724989 3.534073 5.011522 4.023838 4.365233 4.818149 4.690306 0.000000 2.797508 2.949342 9.281647 4.339013 4.369799 5.518230 5.538741 2.167639 4.727566 6.835008 6.853473 3.444705 1.096699 7.944450 7.937587 3.930597 2.196761 3.454375 9.656538 4.601131 5.544216 5.300238 4.020792 7.148465 7.154163 4.342340 0.000000 7.520759 6.093150 2.557518 4.711861 5.306134 3.436013 3.902758 7.210358 5.191238 2.188000 3.444814 6.939313 8.565074 2.161602 1.093458 8.118903 9.542279 9.346193 4.014886 5.989143 4.927583 5.148692 6.279032 2.522754 4.355578 5.985405 8.949125 0.000000 6.712381 5.013731 8.428150 5.323236 5.249689 5.786026 5.756909 3.434556 6.001248 6.659619 6.602500 2.175263 3.929574 7.364681 7.391017 1.095385 3.445159 2.181575 8.813687 5.611931 7.071691 5.739169 6.045889 7.008559 6.897291 2.512809 5.025967 8.208154 0.000000 5.325089 5.023042 10.896334 6.169034 6.180950 7.289366 7.302559 3.432064 6.485999 8.529065 8.536527 3.929346 2.176149 9.607785 9.605214 3.445631 1.095343 2.180542 11.228054 6.352602 7.470069 6.704804 5.810561 8.788063 8.776634 5.024910 2.532453 10.580503 4.350529 0.000000 6.848137 5.777097 10.534025 6.535799 6.506407 7.384080 7.377747 3.910948 6.986526 8.450712 8.427815 3.441510 3.442556 9.364455 9.375325 2.179799 2.179505 1.095795 10.866117 6.738932 8.082379 6.877211 6.624697 8.723286 8.664052 4.350619 4.363012 10.266346 2.510780 2.511552 0.000000 8.239499 6.750485 2.133612 6.466631 5.065853 5.192557 4.207998 7.568052 7.715809 5.152084 2.858622 7.142431 8.874020 2.784075 4.105112 8.149785 9.699562 9.377575 1.108588 4.979003 7.848825 7.954420 8.563505 6.153176 2.358610 6.216182 9.346632 4.528801 8.123092 10.725376 10.205627 0.000000 9.325378 7.993097 2.047170 7.486614 6.391941 6.110840 5.349556 9.028876 8.577071 5.730609 3.949972 8.682558 10.356774 3.333088 4.432970 9.760269 11.272004 11.003768 1.100149 6.380236 8.497453 8.812474 9.504943 6.609062 3.669147 7.724709 10.753711 4.484989 9.744865 12.301945 11.864320 1.803733 0.000000 7.816619 6.700454 2.133147 6.451210 5.072729 5.180675 4.209095 7.894965 7.631331 5.128807 2.862541 7.781772 9.144273 2.774910 4.083252 8.961296 10.164437 10.083359 1.108434 4.941629 7.549732 8.063788 8.449225 6.123824 2.377916 6.947733 9.417552 4.502159 9.130079 11.142396 11.012246 1.809774 1.804077 0.000000 C14H15N2OPS 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 0 275.2013609999998 AuxInfo=1/0/N:9,19,18,16,17,12,13,15,10,11,14,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4,19.1/rA:34S1P4ONNC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s4;s6;s7;s8;s8;s3s11;s10s14;s12;s13;s16s17;s3;s5;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5520245 0.1761299 0.1607792 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= 57733 LenC2= 10083 LenP2D= 31405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.24D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1465.04006070499 -1465.16711149414 -0.127050789155 -1465.30228104054 -0.135169546401 -1465.25605721260 0.046223827938 -1465.38809324399 -0.132036031384 -1465.39372818798 -0.005634943992 -1465.39455140814 -0.000823220156 -1465.39467405761 -0.000122649471 -1465.39468680133 -0.000012743727 -1465.39468796747 -0.000001166132 -1465.39470146405 -0.000013496580 -1465.39470243960 -0.000000975549 -1465.39470229788 0.000000141712 -1465.39470251259 -0.000000214710 -1465.39470251779 -0.000000005192 -1465.39470251866 -0.000000000878 -1465.39470251877 -0.000000000102 -1465.39470251878 -0.000000000018 -1465.39470251876 0.000000000021 -1465.39470252 19 1.459561102311e+03 -6.707274192138e+03 2.151838141563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728683. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.18D+02 1.11D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.27D+02 1.81D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.40D-01 1.22D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.86D-04 3.10D-03. 80 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.64D-07 3.07D-05. 11 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.76D-11 3.21D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.47D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 502 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.298 -16.668 190.977 -13.219 11.528 159.239 524.446 -73.789 393.731 -59.486 50.090 323.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2698.600S 2018-02-21T17:13:30.000+01:00 -88.04100 -76.46975 -18.78513 -14.03233 -14.03065 -9.95686 -9.95358 -9.94792 -9.94194 -9.93686 -9.93275 -9.92763 -9.92576 -9.92433 -9.92408 -9.92304 -9.90687 -9.90555 -9.89412 -7.64162 -6.44130 -5.66739 -5.65572 -5.65335 -4.65819 -4.65785 -4.65554 -0.96008 -0.89974 -0.82660 -0.79569 -0.76654 -0.71196 -0.69274 -0.68447 -0.67521 -0.65867 -0.64667 -0.60548 -0.56952 -0.56669 -0.56086 -0.53324 -0.52982 -0.49119 -0.48417 -0.46236 -0.44763 -0.42927 -0.42076 -0.41918 -0.40995 -0.40664 -0.40569 -0.39544 -0.39171 -0.38960 -0.37245 -0.36175 -0.35923 -0.34717 -0.34342 -0.33543 -0.32174 -0.31835 -0.31670 -0.29536 -0.27942 -0.27416 -0.25050 -0.24369 -0.22889 -0.20801 -0.19678 -0.19315 -0.15643 -0.07868 -0.05420 -0.03902 -0.02363 -0.01097 -0.00169 0.02858 0.04803 0.05613 0.08397 0.08499 0.09016 0.09494 0.09693 0.11138 0.11587 0.11754 0.12099 0.12955 0.13521 0.14364 0.15074 0.15353 0.16947 0.17157 0.17255 0.17656 0.18539 0.19821 0.20349 0.20815 0.21273 0.22455 0.22527 0.23419 0.24216 0.25609 0.26156 0.27264 0.28386 0.29168 0.29358 0.29837 0.30472 0.31794 0.32532 0.33038 0.33536 0.33620 0.34007 0.34516 0.35322 0.35542 0.36593 0.37339 0.38591 0.38722 0.38838 0.38886 0.39590 0.40033 0.40727 0.41391 0.41843 0.42423 0.43177 0.43417 0.43749 0.45572 0.46738 0.46852 0.47654 0.49298 0.50740 0.51087 0.52555 0.53974 0.56880 0.57864 0.59312 0.59802 0.60629 0.61170 0.62385 0.62795 0.63311 0.64346 0.65355 0.66034 0.67553 0.69811 0.71305 0.72607 0.74060 0.77837 0.78446 0.79731 0.80499 0.81366 0.86325 0.87476 0.88797 0.89724 0.91911 0.92793 0.95132 0.95756 0.97196 0.98605 1.01487 1.02117 1.03742 1.04925 1.05178 1.05438 1.07993 1.08421 1.09726 1.10917 1.12375 1.15902 1.16709 1.18968 1.21630 1.25400 1.26695 1.31274 1.35161 1.42994 1.46618 1.47096 1.48304 1.80158 4.68983 4.71797 4.80692 5.14729 5.17434 5.24698 6.40179 7.32345 22.28013 22.30035 22.51524 22.53291 22.53686 22.54224 22.55728 22.59796 22.62660 22.65934 22.66184 22.72494 22.75877 22.78379 31.51871 31.55006 41.56682 166.79746 191.51840 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 S P O N N C 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 -0.210083 0.560703 -0.269241 -0.551316 -0.803843 0.358089 0.390367 0.103450 -0.626115 -0.308891 -0.503766 -0.287802 -0.330856 0.351833 -0.383759 -0.223299 -0.213857 -0.223711 -0.537447 0.325524 0.239760 0.234441 0.244982 0.236394 0.241582 0.272219 0.283833 0.246960 0.235929 0.235520 0.234669 0.215242 0.244445 0.218044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O N N C C C C C C C C C C C C C C -0.210083 0.560703 -0.269241 -0.551316 -0.478319 0.358089 0.390367 0.103450 0.093068 -0.072496 -0.262184 -0.015582 -0.047023 0.351833 -0.136799 0.012630 0.021663 0.010959 0.140284 0.00000 2.99473293e-01 1.56102908e+00 5.38712977e-02 3.02297871e+02 -1.66679782e+01 1.90976723e+02 -1.32194517e+01 1.15280899e+01 1.59238811e+02 -9.3001 -1.9446 -0.0021 -0.0020 -0.0009 6.2497 20.8743 30.5791 50.4559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7060 30.5058 50.4415 65.0818 94.3253 117.6758 121.5063 132.7432 158.5402 170.6002 209.1385 220.7349 228.7517 247.7136 261.0417 270.6777 315.8463 373.9768 395.2461 400.2161 422.7906 432.3060 443.8620 474.2460 498.6413 505.2211 576.3616 579.5576 607.0650 610.9623 683.3510 695.1362 698.1825 715.4851 734.6302 761.7231 778.0308 799.6973 828.1555 833.0209 859.0060 919.1275 927.0005 939.9158 986.2142 988.3522 997.5141 1007.3794 1018.6102 1068.6869 1077.2939 1081.7588 1110.8840 1115.5238 1125.3841 1152.2852 1167.3487 1174.3484 1187.9572 1193.5251 1244.1106 1266.4008 1297.0131 1309.7751 1333.7527 1383.1013 1396.3910 1427.5062 1430.1154 1443.8567 1462.8681 1464.2141 1464.5385 1468.8890 1473.1520 1488.7248 1503.3193 1587.5975 1592.1308 1598.8222 1627.8119 2949.0402 2961.9846 3033.0189 3041.5851 3086.8767 3119.9410 3126.3631 3132.4088 3142.9532 3152.0515 3154.4744 3160.0215 3167.8556 3177.1412 3605.6991 3.8817 5.3496 4.2761 2.8991 4.6171 3.3334 3.4666 1.5981 3.9911 3.8501 3.7307 1.7846 3.3977 3.4417 5.4229 2.5137 7.5153 5.6962 2.8641 4.4318 2.0233 2.5547 3.2313 3.8006 7.4859 4.3006 5.8573 9.5081 3.6308 6.4081 7.9916 6.4588 2.0856 6.1565 2.8101 1.6903 3.9176 1.4941 1.8211 3.8678 1.2482 1.3558 4.3197 1.3732 5.7195 1.4065 4.1465 1.3259 3.1339 3.8129 2.0272 1.9582 1.2597 1.2940 1.3816 1.3794 2.0269 1.0562 1.1382 1.7291 1.6866 3.8338 1.3975 1.3147 4.3586 9.2519 5.7124 2.1160 1.2764 1.1765 1.6760 1.1922 1.0509 2.4434 1.1837 1.0579 3.1714 6.0603 5.8995 8.0152 7.1721 1.0335 1.0348 1.1036 1.1019 1.0986 1.0984 1.0872 1.0873 1.0915 1.0883 1.0962 1.0910 1.1015 1.0959 1.0786 0.0008 0.0029 0.0064 0.0072 0.0242 0.0272 0.0302 0.0166 0.0591 0.0660 0.0961 0.0512 0.1048 0.1244 0.2177 0.1085 0.4417 0.4694 0.2636 0.4182 0.2131 0.2813 0.3751 0.5036 1.0967 0.6468 1.1464 1.8816 0.7883 1.4093 2.1987 1.8388 0.5990 1.8569 0.8935 0.5778 1.3972 0.5630 0.7359 1.5814 0.5427 0.6748 2.1871 0.7148 3.2776 0.8095 2.4309 0.7928 1.9158 2.5657 1.3862 1.3501 0.9159 0.9487 1.0310 1.0791 1.6274 0.8582 0.9464 1.4512 1.5381 3.6226 1.3852 1.3289 4.5682 10.4277 6.5626 2.5405 1.5381 1.4451 2.1132 1.5059 1.3281 3.1062 1.5135 1.3814 4.2229 8.9997 8.8109 12.0716 11.1972 5.2957 5.3491 5.9814 6.0059 6.1677 6.2996 6.2608 6.2858 6.3524 6.3709 6.4265 6.4190 6.5129 6.5177 8.2620 0.1367 0.3064 1.3697 4.9650 1.6612 2.0183 0.9597 0.8353 3.4704 0.3626 3.6083 3.2313 16.7176 2.2542 0.6143 0.2958 4.1540 2.5767 1.9610 4.0058 29.4979 51.3107 57.6406 16.0800 35.0914 35.0966 5.8459 70.3278 14.2064 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