Gaussian 09 GINC-KIMIK2030 CBGUSER 000210359 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2846999999998 0 1 AuxInfo=1/0/N:20,18,7,8,9,17,16,10,14,19,13,15,12,11,6,3,4,5,1,2/E:(17,18)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:43SSOO1O1NCCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s6s8;s9;s11;s11;s6;s13;s12;s15s16;s12;s1s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4268.inp" -scrdir="/scratch/" chk=000210359.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 000210359 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 32 32 16 16 16 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 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 20 20 20 2 19 3 4 5 43 10 14 29 8 9 21 22 10 23 24 11 25 26 27 28 12 13 16 18 15 30 19 31 32 17 20 17 33 34 35 36 37 38 39 40 41 42 2.0566 1.8218 1.679 1.4243 1.422 0.9719 1.4967 1.4967 1.0271 1.5326 1.537 1.1081 1.1078 1.5372 1.1094 1.1068 1.5064 1.1086 1.1092 1.1133 1.1116 1.4109 1.4014 1.403 1.4959 1.4021 1.0882 1.5273 1.1163 1.1144 1.4023 1.4951 1.3954 1.0891 1.0872 1.0974 1.0994 1.0991 1.1129 1.1101 1.1 1.0977 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 1 1 1 3 3 4 2 10 10 14 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 11 11 25 6 6 6 8 8 27 9 9 12 11 11 16 11 11 15 6 6 6 19 19 31 13 13 17 12 12 17 15 15 16 12 12 12 35 35 36 1 1 1 14 14 38 15 15 15 40 40 41 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 3 4 5 4 5 5 43 14 29 29 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 12 13 13 16 18 18 15 30 30 19 31 32 31 32 32 17 20 20 17 33 33 16 34 34 35 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 102.589 97.5465 109.8719 109.8173 105.5062 106.6546 123.9916 117.2274 111.7861 109.7059 109.4148 111.3698 110.2167 110.3579 109.6176 109.4653 105.6524 110.929 110.2406 110.0893 109.4454 110.3517 105.6536 110.7136 110.2272 109.9023 110.6822 110.2628 104.9049 109.1259 107.7142 113.0989 109.8706 110.1866 106.7658 121.677 118.7165 119.6054 119.1093 121.5027 119.3873 120.9702 119.5076 119.5222 107.0284 113.2426 108.9216 111.1171 110.2785 106.2547 119.2706 120.2554 120.4696 121.0357 119.6612 119.3031 120.0079 120.19 119.8021 112.5349 111.0656 111.544 107.008 106.9636 107.4412 109.6544 106.8457 110.9562 110.883 112.3375 105.9773 110.6006 112.3463 112.2018 107.1874 107.2358 106.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 19 19 19 2 2 2 1 4 5 14 14 14 29 29 29 10 10 10 29 29 29 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 25 25 26 26 9 9 13 13 9 9 12 12 11 11 18 18 11 11 11 16 16 16 11 11 30 30 6 6 6 31 31 31 32 32 32 13 13 20 20 13 13 13 17 17 17 12 12 33 33 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 2 2 2 19 19 19 3 3 3 10 10 10 10 10 10 14 14 14 14 14 14 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 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 17 17 17 17 3 4 5 14 38 39 43 43 43 8 27 28 8 27 28 19 31 32 19 31 32 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 6 27 28 6 27 28 6 27 28 12 13 12 13 12 13 16 18 16 18 15 30 15 30 17 33 17 33 35 36 37 35 36 37 17 20 17 20 1 38 39 1 38 39 1 38 39 16 34 16 34 40 41 42 40 41 42 15 34 15 34 72.3549 -178.0946 -38.4413 -81.5738 158.186 43.103 133.439 20.3228 -113.1959 174.9196 -65.843 51.896 53.3591 172.5966 -69.6644 166.6964 -70.5101 47.476 -71.5753 51.2182 169.2043 179.833 -58.7742 57.3979 -58.2768 63.116 179.2881 58.0387 179.4315 -64.3964 178.8552 56.0529 -59.0934 56.6185 -66.1837 178.6699 -58.8342 178.3636 63.2172 175.7783 57.8889 -59.4772 53.9195 -63.9699 178.664 -61.9391 -179.8285 62.8054 -88.5769 91.056 33.9607 -146.4064 149.583 -30.7841 179.9548 -0.3622 0.3251 -179.9919 -179.8373 0.1563 -0.1966 179.797 -0.2049 179.7962 -179.8947 0.1064 172.8658 -67.188 52.6391 -7.4521 112.4941 -127.6788 -0.0581 -179.3002 179.9482 0.7062 -177.0797 -59.3293 59.0479 58.815 176.5654 -65.0574 -58.739 59.0114 177.3887 0.1815 -179.7795 179.4219 -0.5392 86.1214 -154.1539 -33.5685 -93.1115 26.6133 147.1986 -0.0496 179.9116 179.9492 -0.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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 43 43 43 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= 15225 NPrTT= 74407 LenC2= 11205 LenP2D= 33958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.95D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00176 0.00275 0.00289 0.00340 0.00369 0.00428 0.00477 0.00588 0.00690 0.00706 0.00828 0.01159 0.01479 0.01497 0.01594 0.01992 0.02063 0.02070 0.02093 0.02094 0.02112 0.03482 0.03530 0.04075 0.04118 0.04498 0.04681 0.04786 0.04802 0.05364 0.05459 0.05520 0.05630 0.06800 0.07106 0.07147 0.07221 0.07241 0.08264 0.08311 0.08697 0.09133 0.09299 0.11123 0.12170 0.12207 0.12519 0.12628 0.12763 0.12828 0.13012 0.13192 0.14200 0.15958 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16047 0.16249 0.16597 0.18048 0.19777 0.20753 0.21916 0.21938 0.22002 0.22064 0.22366 0.22936 0.23084 0.23324 0.23562 0.24600 0.24956 0.24992 0.25006 0.25382 0.28846 0.28894 0.29348 0.30090 0.30596 0.31849 0.31982 0.32184 0.32272 0.32428 0.32493 0.32667 0.32695 0.32739 0.32781 0.32792 0.32811 0.32843 0.32853 0.32942 0.33580 0.33718 0.33770 0.33872 0.33931 0.33964 0.34296 0.34914 0.35005 0.35059 0.35358 0.41356 0.41448 0.43256 0.44577 0.45275 0.45699 0.49455 0.53025 0.62009 1.07635 RFO step: Lambda=-1.09694203D-08. 1 2 0.00142271 0.00000091 0.00000053 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4.69897 3.52965 3.52066 3.05761 3.07209 1.89687 2.78603 2.77209 1.94247 2.91853 2.93821 2.09507 2.09441 2.91233 2.09285 2.09951 2.87888 2.09233 2.09378 2.09439 2.11259 2.69930 2.67770 2.67763 2.87421 2.67722 2.07657 2.91221 2.10643 2.09173 2.67672 2.87127 2.66835 2.07333 2.07311 2.08532 2.09236 2.09065 2.08950 2.09950 2.09321 2.08697 2.08749 1.64982 1.69366 2.03984 1.86093 1.86962 1.88548 2.07160 1.86555 2.06101 1.98618 1.98947 1.96538 1.91310 1.91971 1.90917 1.89866 1.85447 1.96342 1.92242 1.90504 1.89846 1.91017 1.86154 1.96532 1.89507 1.89154 1.93380 1.91368 1.86101 1.94537 1.88176 1.95430 1.91380 1.90811 1.85805 2.12253 2.08017 2.07990 2.06543 2.12605 2.09166 2.13919 2.06858 2.07541 1.89771 1.99427 1.88552 1.90296 1.91687 1.86562 2.05402 2.11371 2.11524 2.12462 2.07576 2.08280 2.10316 2.08929 2.09073 1.93411 1.94917 1.95701 1.87620 1.87780 1.86552 1.95219 1.87723 1.86399 1.95255 1.92790 1.88628 1.93971 1.94590 1.94749 1.87151 1.87095 1.88464 1.85987 -2.44631 -0.08170 -1.78410 2.34845 0.32711 2.75065 0.63928 -1.61128 -3.03159 -0.93033 1.10787 0.84919 2.95045 -1.29453 2.84997 -1.30319 0.77046 -1.03214 1.09789 -3.11166 -3.13994 -1.01881 1.01946 -1.01041 1.11072 -3.13420 1.02246 -3.13960 -1.10132 3.13505 0.98700 -1.02806 1.00331 -1.14475 3.12338 -1.01542 3.11971 1.10466 -3.13918 1.06169 -0.96923 1.00929 -1.07302 -3.10394 -1.01831 -3.10063 1.15163 -1.52454 1.57996 0.60171 -2.57697 2.65121 -0.52747 3.09836 -0.05363 -0.00615 3.12504 -3.10089 0.04267 0.00453 -3.13510 0.00058 -3.13932 -3.13083 0.01246 3.10983 -1.08209 1.01125 -0.04232 2.04895 -2.14089 0.00281 -3.11662 -3.14076 0.02299 -3.03793 -0.93053 1.17154 1.06067 -3.11511 -1.01304 -0.97815 1.12926 -3.05186 -0.00846 3.13635 3.11096 -0.02742 1.53451 -2.66174 -0.55278 -1.58415 0.50279 2.61175 0.00693 -3.13788 -3.13636 0.00201 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00003 -0.00002 0.00000 0.00001 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00004 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00005 0.00006 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00060 -0.00052 -0.00049 -0.00009 -0.00011 -0.00011 0.00061 0.00073 0.00068 0.00033 0.00031 0.00033 -0.00009 -0.00012 -0.00009 -0.00092 -0.00092 -0.00094 -0.00048 -0.00049 -0.00050 -0.00037 -0.00040 -0.00037 -0.00038 -0.00042 -0.00039 -0.00038 -0.00041 -0.00039 -0.00027 -0.00023 -0.00025 -0.00026 -0.00023 -0.00025 -0.00024 -0.00020 -0.00022 -0.00040 -0.00039 -0.00036 -0.00037 -0.00036 -0.00034 -0.00038 -0.00037 -0.00034 -0.00005 -0.00009 -0.00008 -0.00012 -0.00006 -0.00011 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00087 -0.00091 -0.00091 -0.00087 -0.00091 -0.00091 0.00004 0.00002 -0.00001 -0.00002 -0.00006 -0.00009 0.00001 -0.00007 -0.00010 0.00000 -0.00009 -0.00012 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00150 0.00148 0.00148 0.00148 0.00146 0.00146 -0.00002 0.00001 -0.00003 -0.00001 4.69908 3.52980 3.52072 3.05757 3.07212 1.89687 2.78598 2.77205 1.94245 2.91852 2.93821 2.09508 2.09441 2.91236 2.09285 2.09950 2.87888 2.09232 2.09378 2.09439 2.11259 2.69929 2.67771 2.67764 2.87421 2.67721 2.07657 2.91222 2.10642 2.09172 2.67673 2.87127 2.66834 2.07333 2.07311 2.08532 2.09237 2.09064 2.08949 2.09948 2.09321 2.08697 2.08748 1.64981 1.69358 2.03972 1.86105 1.86977 1.88538 2.07161 1.86562 2.06117 1.98627 1.98953 1.96540 1.91310 1.91973 1.90914 1.89864 1.85447 1.96340 1.92241 1.90506 1.89845 1.91017 1.86155 1.96527 1.89507 1.89157 1.93380 1.91370 1.86102 1.94537 1.88176 1.95435 1.91378 1.90809 1.85805 2.12250 2.08019 2.07991 2.06544 2.12604 2.09167 2.13919 2.06859 2.07541 1.89771 1.99429 1.88548 1.90295 1.91690 1.86562 2.05402 2.11373 2.11522 2.12462 2.07576 2.08280 2.10316 2.08928 2.09073 1.93411 1.94913 1.95705 1.87619 1.87781 1.86552 1.95217 1.87720 1.86394 1.95260 1.92793 1.88631 1.93971 1.94590 1.94749 1.87149 1.87097 1.88464 1.85927 -2.44682 -0.08219 -1.78419 2.34834 0.32700 2.75125 0.64000 -1.61060 -3.03126 -0.93003 1.10821 0.84910 2.95033 -1.29462 2.84905 -1.30411 0.76952 -1.03262 1.09740 -3.11216 -3.14030 -1.01921 1.01909 -1.01079 1.11030 -3.13459 1.02208 -3.14001 -1.10171 3.13479 0.98677 -1.02831 1.00304 -1.14498 3.12313 -1.01565 3.11951 1.10444 -3.13958 1.06130 -0.96959 1.00892 -1.07339 -3.10428 -1.01870 -3.10100 1.15129 -1.52459 1.57987 0.60163 -2.57709 2.65114 -0.52758 3.09835 -0.05365 -0.00612 3.12507 -3.10090 0.04270 0.00448 -3.13510 0.00058 -3.13930 -3.13082 0.01248 3.10896 -1.08300 1.01035 -0.04319 2.04804 -2.14180 0.00285 -3.11660 -3.14076 0.02297 -3.03799 -0.93061 1.17155 1.06060 -3.11521 -1.01304 -0.97823 1.12914 -3.05188 -0.00846 3.13632 3.11097 -0.02743 1.53601 -2.66026 -0.55130 -1.58266 0.50425 2.61321 0.00692 -3.13787 -3.13639 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.006588 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.770892e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 20 20 20 2 19 3 4 5 43 10 14 29 8 9 21 22 10 23 24 11 25 26 27 28 12 13 16 18 15 30 19 31 32 17 20 17 33 34 35 36 37 38 39 40 41 42 2.4866 1.8678 1.8631 1.618 1.6257 1.0038 1.4743 1.4669 1.0279 1.5444 1.5548 1.1087 1.1083 1.5411 1.1075 1.111 1.5234 1.1072 1.108 1.1083 1.1179 1.4284 1.417 1.4169 1.521 1.4167 1.0989 1.5411 1.1147 1.1069 1.4165 1.5194 1.412 1.0972 1.097 1.1035 1.1072 1.1063 1.1057 1.111 1.1077 1.1044 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 1 1 1 3 3 4 2 10 10 14 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 11 11 25 6 6 6 8 8 27 9 9 12 11 11 16 11 11 15 6 6 6 19 19 31 13 13 17 12 12 17 15 15 16 12 12 12 35 35 36 1 1 1 14 14 38 15 15 15 40 40 41 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 3 4 5 4 5 5 43 14 29 29 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 12 13 13 16 18 18 15 30 30 19 31 32 31 32 32 17 20 20 17 33 33 16 34 34 35 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 94.5279 97.0396 116.8742 106.6233 107.1216 108.03 118.6937 106.8881 118.087 113.7998 113.9881 112.6077 109.6126 109.9914 109.3872 108.7849 106.2533 112.4956 110.1464 109.1505 108.774 109.4447 106.6583 112.6043 108.5793 108.3775 110.7987 109.6458 106.6282 111.4615 107.8168 111.9733 109.6528 109.3268 106.4583 121.612 119.1849 119.1696 118.3406 121.8135 119.8432 122.5666 118.5208 118.9125 108.7308 114.2634 108.0324 109.0318 109.8283 106.8919 117.6866 121.1065 121.1944 121.7319 118.9325 119.3355 120.5024 119.7074 119.79 110.8162 111.679 112.1286 107.4981 107.5901 106.8863 111.8525 107.5576 106.7987 111.8726 110.4607 108.0757 111.137 111.492 111.5828 107.2297 107.1976 107.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 19 19 19 2 2 2 1 4 5 14 14 14 29 29 29 10 10 10 29 29 29 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 25 25 26 26 9 9 13 13 9 9 12 12 11 11 18 18 11 11 11 16 16 16 11 11 30 30 6 6 6 31 31 31 32 32 32 13 13 20 20 13 13 13 17 17 17 12 12 33 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 2 2 2 19 19 19 3 3 3 10 10 10 10 10 10 14 14 14 14 14 14 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 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 17 17 17 3 4 5 14 38 39 43 43 43 8 27 28 8 27 28 19 31 32 19 31 32 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 6 27 28 6 27 28 6 27 28 12 13 12 13 12 13 16 18 16 18 15 30 15 30 17 33 17 33 35 36 37 35 36 37 17 20 17 20 1 38 39 1 38 39 1 38 39 16 34 16 34 40 41 42 40 41 42 15 34 15 106.5628 -140.163 -4.6808 -102.2214 134.5564 18.7418 157.6004 36.6278 -92.3196 -173.6973 -53.3042 63.4765 48.6552 169.0482 -74.1711 163.2914 -74.6672 44.1439 -59.1372 62.9042 -178.2847 -179.9051 -58.3734 58.4109 -57.8923 63.6395 -179.5762 58.5827 -179.8856 -63.1012 179.6254 56.5508 -58.9033 57.4852 -65.5894 178.9565 -58.1791 178.7463 63.2922 -179.8615 60.8305 -55.5326 57.8283 -61.4797 -177.8428 -58.3451 -177.6531 65.9838 -87.3499 90.5251 34.4755 -147.6495 151.9029 -30.222 177.523 -3.0729 -0.3523 179.0517 -177.668 2.4446 0.2595 -179.6279 0.0331 -179.87 -179.3831 0.7139 178.18 -61.9992 57.9405 -2.4247 117.3961 -122.6642 0.161 -178.5694 -179.9521 1.3175 -174.0606 -53.3153 67.1246 60.772 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2846999999998 AuxInfo=1/0/N:20,18,7,8,9,17,16,10,14,19,13,15,12,11,6,3,4,5,1,2/E:(17,18)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:43SSOO1O1NCCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s6s8;s9;s11;s11;s6;s13;s12;s15s16;s12;s1s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056619 0.000000 2.820578 1.678986 0.000000 2.872209 1.424267 2.475104 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14.240531 10.027575 6.188905 7.705941 5.457224 8.624971 3.935187 3.457731 3.424668 11.107367 2.179451 2.176357 1.097041 4.718964 12.407592 2.769073 6.052975 6.013853 8.073334 8.034317 5.974353 5.914521 8.565538 8.476259 10.288863 4.335078 11.356461 10.925507 2.494589 0.000000 11.262541 12.932560 13.109527 14.424810 12.401410 7.840271 4.667591 5.759929 4.117215 6.673272 3.485431 2.173467 4.627222 8.880336 4.882219 2.626103 4.037270 1.103504 9.875544 6.374178 4.034347 5.317280 5.509380 6.503817 3.768709 5.112240 6.260647 7.118631 8.318327 5.599954 9.537584 8.505317 2.343853 4.702674 0.000000 10.586243 12.108377 12.475098 13.574535 11.422018 6.967807 3.939285 4.780234 3.057163 5.961893 2.925355 2.187123 4.245881 8.175062 4.915830 3.267520 4.499195 1.107232 9.031593 6.403394 3.641984 4.789833 4.367825 5.360393 2.363428 3.913121 5.774826 6.541109 7.281700 5.013605 8.891839 7.989504 3.478462 5.385110 1.782816 0.000000 9.514615 11.151293 11.338463 12.649550 10.633289 6.066753 3.118786 4.078078 2.967808 4.910666 2.905667 2.192026 4.244441 7.098595 4.936380 3.302254 4.532780 1.106324 8.111774 6.436311 2.387609 3.903919 3.843269 4.926842 2.639047 4.057961 4.493787 5.418443 6.581721 5.003975 7.763857 6.748997 3.525069 5.426895 1.783131 1.778075 0.000000 2.440768 4.083090 5.158354 5.254082 3.956141 2.675022 6.262313 4.850770 7.319415 3.989204 8.689945 9.251828 9.601559 2.206159 10.900035 10.581212 11.330830 8.687820 1.105715 11.963158 6.354269 6.747262 4.564509 5.104860 7.115846 7.482059 4.082494 4.725860 2.971919 9.410363 3.113069 2.577932 11.141569 12.372340 9.485637 8.583903 7.765368 0.000000 2.433624 2.823414 3.974162 4.170364 2.246088 2.766162 6.595264 5.135670 7.671329 4.217051 9.068550 9.859208 9.762621 2.192319 11.089072 11.163042 11.721689 9.546454 1.111008 11.972001 6.920377 6.850313 5.152518 5.064331 7.663623 7.613761 4.671842 4.627147 2.588396 9.377195 2.508050 3.104736 11.854325 12.767964 10.445596 9.468289 8.684856 1.794230 0.000000 14.042433 14.668946 14.467842 16.254879 13.664362 10.017731 6.429784 7.720908 5.521459 8.772462 4.360508 4.890565 3.078054 11.213068 2.179301 4.355229 3.099134 6.379494 12.456573 1.107679 6.835637 6.010616 8.274453 7.596578 6.273955 5.349469 9.111258 8.459630 9.969758 3.170978 11.298460 11.339701 5.188553 3.222183 6.835762 6.714218 7.016076 12.557239 12.542019 0.000000 14.005173 14.745021 14.359591 16.355645 13.896582 10.149241 6.533987 7.961344 5.947439 8.787120 4.637437 4.918972 3.434062 11.199691 2.181237 4.114345 2.721263 6.410791 12.561430 1.104375 6.717603 5.986131 8.595941 8.025667 6.778164 6.032086 8.967868 8.368415 10.254031 3.755994 11.225605 11.185954 4.812781 2.519007 6.717829 7.012106 6.931630 12.720199 12.764292 1.780809 0.000000 12.873565 13.401185 13.047829 14.994855 12.456970 8.983483 5.626304 6.890570 5.110049 7.717556 4.130506 4.914023 2.732929 10.060553 2.182581 4.605751 3.426893 6.416570 11.384171 1.104650 6.065831 4.953011 7.631414 6.768502 6.071693 4.940998 8.085704 7.228148 8.962940 2.525831 10.016922 10.191010 5.553810 3.755727 6.993854 6.902183 6.791732 11.612720 11.472365 1.780663 1.786933 0.000000 4.176653 2.359040 1.003782 2.802127 3.239816 6.498700 9.888040 8.770025 11.217301 7.465929 12.367220 13.237900 12.718380 5.326883 13.859667 14.328901 14.619261 13.198785 5.046308 14.421731 10.151221 9.670467 9.206460 8.674837 11.546258 11.128005 7.798141 7.185882 6.462725 12.198378 4.519686 5.811211 15.060975 15.542166 14.047288 13.395442 12.277863 6.062717 4.773973 15.135028 15.038198 13.681958 0.000000 0.7611051 0.0536889 0.0517381 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= 246 246 247 247 247 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 74407 LenC2= 10875 LenP2D= 32938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.39D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1621.55813392606 -1618.25127719463 3.306856731429 -1621.88891428737 -3.637637092741 -1621.92850943971 -0.039595152341 -1622.30888711399 -0.380377674277 -1622.31520546762 -0.006318353630 -1622.32234121152 -0.007135743907 -1622.32324681965 -0.000905608129 -1622.32384322121 -0.000596401556 -1622.32386746050 -0.000024239290 -1622.32401519858 -0.000147738083 -1622.32401536767 -0.000000169084 -1622.32401548741 -0.000000119748 -1622.32401566808 -0.000000180664 -1622.32401570994 -0.000000041861 -1622.32401571328 -0.000000003344 -1622.32401571350 -0.000000000222 -1622.32401571352 -0.000000000016 -1622.32401571356 -0.000000000041 -1622.32401571 19 1.618364877873e+03 -7.280982344693e+03 2.308573313872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25060959e+00 1.79829942e-01 3.12076400e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 8 8 8 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 1 1 1 1 1 1 1 1 0.000237732 -0.087588170 0.029618289 -0.094762189 -0.036335481 0.059642644 -0.057233118 0.024197671 0.017451888 0.187042164 0.034891972 0.106643286 -0.018023962 0.047779844 -0.212617515 0.000688673 0.003212593 0.018182016 0.002036414 0.000077870 -0.001997759 0.001968140 -0.003063156 0.005800201 -0.002204358 -0.002077221 -0.005690837 0.004299099 -0.010329135 -0.009210644 0.002297978 0.001388256 -0.009486138 -0.002257919 -0.004184822 0.003648332 -0.001996491 -0.001423042 0.001709592 -0.012915458 0.000192665 -0.005112471 -0.001538457 0.007483382 0.002892068 -0.002852618 -0.004006529 0.002330988 -0.003783617 0.000726437 0.001759057 0.004628290 -0.009039587 -0.000912091 -0.015890062 -0.002909622 -0.014328814 -0.004453614 0.010047586 0.000537270 0.000712174 -0.000797271 -0.000444038 -0.000354945 0.000818534 -0.000811456 0.000832591 0.000216564 0.002368709 0.000355555 0.003193368 -0.000353505 0.002026341 -0.000619266 0.002422293 0.000841172 0.001459261 0.002485638 0.000275524 0.001801915 -0.002958913 0.000413642 0.003683119 0.000336561 -0.000150831 0.002107434 -0.004624874 0.003203033 0.004731376 -0.002911259 0.000695654 -0.003211227 -0.000930025 0.000350375 0.000032881 -0.006042160 -0.001797453 -0.004697233 0.001907801 -0.005375240 0.002147671 0.002938664 -0.003633621 -0.000937122 0.002430573 0.001584192 -0.002990527 -0.004782036 0.004515940 -0.001740180 0.000143907 0.002037658 0.004724713 0.003844147 0.002127532 0.001378667 0.004330433 -0.003021261 0.002620086 -0.003835509 -0.003278575 -0.000414936 0.003173900 0.003771212 0.002912321 -0.000706895 0.008582705 0.014538341 0.011158679 0.212617515 0.031082486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1622.43522403863 -1622.43526168258 -0.000037643948 -1622.43524178841 0.000019894170 -1622.43526074933 -0.000018960919 -1622.43526196723 -0.000001217901 -1622.43526302932 -0.000001062088 -1622.43555089119 -0.000287861874 -1622.43555066471 0.000000226481 -1622.43554254129 0.000008123427 -1622.43555051445 -0.000007973169 -1622.43555121027 -0.000000695813 -1622.43555124281 -0.000000032542 -1622.43555124615 -0.000000003338 -1622.43555124663 -0.000000000480 -1622.43555124682 -0.000000000196 -1622.43555124678 0.000000000042 -1622.43555124677 0.000000000007 -1622.43555124684 -0.000000000070 -1622.43555125 18 1.616098269196e+03 -7.116613718735e+03 2.228427492063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V V V V V V -88.311543 -88.122036 -18.811185 -18.802153 -18.800875 -14.014006 -9.946315 -9.945023 -9.939305 -9.910441 -9.909953 -9.908732 -9.906871 -9.904063 -9.901807 -9.898634 -9.897300 -9.896363 -9.893519 -9.890915 -7.902181 -7.720658 -5.922295 -5.921332 -5.918163 -5.745377 -5.740037 -5.728765 -1.006585 -0.925215 -0.910223 -0.849970 -0.779938 -0.747628 -0.730218 -0.709704 -0.688901 -0.659359 -0.649474 -0.637501 -0.611165 -0.589405 -0.574389 -0.558014 -0.538304 -0.531046 -0.500736 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0.93292 0.88162 0.08415 0.22776 0.15766 1.17434 0.81425 0.73234 0.62419 0.79429 0.93989 0.89103 0.02697 0.24225 0.13156 1.17440 0.81387 0.75270 0.42336 0.87326 0.91271 0.79171 -0.07815 -0.16536 0.10777 1.17440 0.81391 0.75305 0.42108 0.88554 0.88980 0.80213 -0.05142 -0.11465 0.13589 1.17437 0.81394 0.74810 0.57220 0.89135 0.91898 0.80851 0.18517 0.21993 0.25678 1.17434 0.81429 0.73439 0.59726 0.81275 0.94133 0.87480 -0.00279 0.20251 0.11756 1.17442 0.81404 0.75690 0.38389 0.88337 0.89707 0.79308 -0.12345 -0.13631 0.10536 1.17440 0.81402 0.75305 0.53652 0.88656 0.92451 0.79894 0.11844 0.17132 0.23141 1.17439 0.81406 0.75057 0.55696 0.89659 0.90951 0.80660 0.19931 0.06946 0.23071 1.17419 0.81428 0.72227 0.73407 0.92602 0.88023 0.92320 0.24995 0.17560 0.24189 1.17435 0.81412 0.71719 0.82990 0.80819 0.94895 0.88323 0.11074 0.29319 0.18194 1.17420 0.81432 0.72343 0.73037 0.92245 0.88186 0.92584 0.23369 0.17166 0.23970 0.51405 0.28126 0.51342 0.27332 0.51217 0.26884 0.51287 0.29891 0.51424 0.27918 0.51389 0.27589 0.51456 0.26604 0.51156 0.28491 0.50118 0.22605 0.51719 0.24682 0.50900 0.26136 0.51309 0.26697 0.51731 0.25676 0.51640 0.25456 0.51200 0.25720 0.50874 0.25979 0.51042 0.26283 0.50270 0.19996 0.49549 0.19433 0.50724 0.25846 0.51033 0.26620 0.51045 0.26637 0.47348 0.14779 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S O O O 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 H H H H H H H H 0.095921 0.970465 -0.559198 -0.497250 -0.503856 -0.279434 -0.387780 -0.377080 -0.566581 -0.371112 0.393723 0.290267 -0.589345 -0.266447 0.451636 -0.409188 -0.408156 -0.841704 -0.761802 -0.817519 0.204696 0.213267 0.218986 0.188216 0.206587 0.210228 0.219405 0.203530 0.272771 0.235987 0.229635 0.219940 0.225931 0.229041 0.230809 0.231474 0.226751 0.297343 0.310174 0.234293 0.223469 0.223172 0.378734 0.00000 -1.91718000e+00 5.59199964e-02 2.11958608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8730 0.1421 0.5387 4.9047 -181.9817 -127.6728 -140.7364 3.0295 4.7550 1.7539 -31.8514 22.4575 9.3939 3.0295 4.7550 1.7539 -741.0093 2.0888 -39.0701 -89.0039 67.8455 92.8250 -99.5516 -7.0824 0.8894 35.7718 -27478.8319 -1467.3346 -593.7601 448.7727 159.7817 95.0953 28.2345 -263.9389 5.3617 -3783.5979 -4221.7471 -337.5281 236.3291 2.2997 -12.6357 0 -1622.4355512 1.002E-9 9.02E-6 -23.6807364,16.6966018,6.9841346,2.2523231,3.5352254,1.3039761 C01 [X(C14H23N1O3S2)] -1.91718 0.05592 0.2119586 @ 0.000026519 -0.000012190 0.000035891 0.000027224 0.000015829 0.000001731 -0.000005517 -0.000005101 -0.000022985 -0.000028375 -0.000001571 -0.000005282 0.000011546 -0.000004682 0.000003988 -0.000004278 0.000000532 0.000012659 0.000003795 -0.000002220 -0.000000687 -0.000007685 -0.000001511 -0.000002354 0.000001496 -0.000002025 -0.000001243 0.000012025 -0.000001984 0.000000594 0.000001097 -0.000004967 0.000002614 0.000002007 0.000001369 -0.000001519 0.000001918 0.000003455 0.000005469 0.000003962 -0.000000926 0.000000629 0.000003089 0.000003678 -0.000007960 -0.000004993 0.000003972 0.000000013 -0.000003915 -0.000000550 -0.000007023 0.000002501 0.000001158 0.000009840 -0.000042863 0.000007402 -0.000040711 0.000001888 0.000003060 -0.000009715 -0.000001119 0.000001337 0.000001941 -0.000000487 0.000001719 -0.000002139 0.000000524 -0.000003625 0.000003768 0.000000483 -0.000004250 -0.000000958 -0.000000300 -0.000003669 0.000003065 -0.000000110 -0.000004787 -0.000001405 -0.000000776 0.000003626 0.000002006 -0.000001035 0.000003046 -0.000001525 0.000001093 -0.000003415 0.000002059 0.000000726 -0.000001186 -0.000006135 0.000000080 0.000001279 -0.000001795 -0.000002954 0.000005054 0.000002579 -0.000000582 0.000003064 0.000004083 -0.000001237 0.000004326 -0.000002178 -0.000000205 0.000001780 0.000009854 -0.000002904 -0.000003114 0.000005376 0.000000922 0.000001163 0.000004003 0.000006750 -0.000004415 0.000013292 0.000001977 -0.000006439 0.000012343 -0.000005368 -0.000002419 -0.000006352 0.000003078 0.000006051 -0.000004517 0.000000515 0.000001001 -0.000015213 -0.000000511 0.000001145 0.000003901 294.2846999999998 AuxInfo=1/0/N:20,18,7,8,9,17,16,10,14,19,13,15,12,11,6,1;3,4,5,2/E:;(2,3)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,16.1;2.1,3.1,4.3/rA:43S1S3OO1O1NCCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s6s8;s9;s11;s11;s6;s13;s12;s15s16;s12;s1s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000210359 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H23NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2846999999998 0 1 AuxInfo=1/0/N:20,18,7,8,9,17,16,10,14,19,13,15,12,11,6,1;3,4,5,2/E:;(2,3)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,16.1;2.1,3.1,4.3/rA:43S1S3OO1O1NCCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s6s8;s9;s11;s11;s6;s13;s12;s15s16;s12;s1s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21430.inp" -scrdir="/scratch/" chk=000210359-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 000210359 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 32 32 16 16 16 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 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000090 0.000018 0.062788 0.016353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.554747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1649.6524712648 262 596 262 85 85 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2846999999998 AuxInfo=1/0/N:20,18,7,8,9,17,16,10,14,19,13,15,12,11,6,1;3,4,5,2/E:;(2,3)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,16.1;2.1,3.1,4.3/rA:43S1S3OO1O1NCCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s6s8;s9;s11;s11;s6;s13;s12;s15s16;s12;s1s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486588 0.000000 3.284750 1.863051 0.000000 3.526822 1.618018 2.804257 0.000000 3.337488 1.625679 2.826421 2.790456 0.000000 4.129899 5.185246 5.595557 6.719028 4.570357 0.000000 7.852861 8.953974 9.033623 10.530820 8.208301 3.869241 0.000000 6.577502 7.623559 7.906941 9.167091 6.826621 2.492248 1.544419 0.000000 9.134912 10.174034 10.384839 11.720238 9.290176 5.070791 1.554833 2.578557 0.000000 5.319113 6.451392 6.568162 8.027701 5.871662 1.474305 2.565480 1.541137 3.954469 0.000000 10.396022 11.479690 11.541348 13.052895 10.645667 6.391228 2.561102 3.936529 1.523437 5.126542 0.000000 10.975824 12.298682 12.366193 13.858741 11.586549 7.148878 3.407975 4.779255 2.577299 5.860326 1.428409 0.000000 11.169682 12.030251 11.957708 13.621747 11.123746 7.132999 3.395697 4.756581 2.536524 5.853463 1.416979 2.453810 0.000000 2.829563 4.080340 4.366567 5.617338 3.864891 1.466926 5.082696 3.855963 6.409727 2.522279 7.641482 8.320060 8.354455 0.000000 12.392722 13.287234 13.108930 14.890850 12.425787 8.424657 4.643012 6.084332 3.861173 7.084339 2.485175 2.876273 1.416724 9.581785 0.000000 12.207514 13.521337 13.472977 15.099472 12.832183 8.423316 4.625637 6.082060 3.857326 7.072345 2.443291 1.416939 2.791705 9.538428 2.455720 0.000000 12.860529 13.978141 13.817931 15.579536 13.217992 8.989440 5.133024 6.636381 4.360299 7.607969 2.838229 2.471056 2.424513 10.107963 1.416460 1.412028 0.000000 10.515089 12.069306 12.276278 13.575396 11.459972 6.922512 3.654687 4.739362 3.029525 5.759777 2.577644 1.520966 3.863988 8.043120 4.396784 2.542823 3.854494 0.000000 1.867808 3.225699 4.128171 4.582930 3.117114 2.445132 6.276116 4.889609 7.452861 3.809459 8.792057 9.454214 9.576055 1.541074 10.859835 10.740693 11.379791 9.043278 0.000000 13.340638 14.027919 13.741225 15.629772 13.107995 9.393259 5.790568 7.155722 5.089444 8.083703 3.874593 4.395390 2.557323 10.516001 1.519411 3.854569 2.558201 5.915761 11.824631 0.000000 7.869375 9.226621 9.252447 10.793020 8.655738 4.164162 1.108665 2.182619 2.188850 2.796143 2.789733 3.172794 3.798273 5.202884 4.845869 4.344146 5.050928 3.150889 6.430450 6.110822 0.000000 8.082255 8.988093 8.867285 10.594537 8.231880 4.172601 1.108313 2.187230 2.180754 2.807348 2.785535 3.789547 3.165587 5.261509 4.334655 4.783824 5.012541 4.363961 6.584628 5.280894 1.773503 0.000000 6.574072 7.816612 8.312252 9.288455 7.057178 2.718245 2.188602 1.107490 2.818605 2.168006 4.235307 4.873055 5.270053 4.078621 6.590360 6.257925 6.994248 4.519903 4.852948 7.777477 2.547195 3.105414 0.000000 6.832383 7.537900 7.882779 9.062196 6.534992 2.734206 2.178385 1.111013 2.804738 2.179320 4.223844 5.288274 4.823415 4.155675 6.213474 6.562769 6.956995 5.431457 5.061214 7.132501 3.096337 2.535985 1.779417 0.000000 9.117623 10.302394 10.681412 11.798366 9.441781 5.166628 2.177256 2.782308 1.107213 4.220997 2.178228 2.753012 3.400667 6.529979 4.620758 4.138506 4.895659 2.679543 7.411711 5.934183 2.542924 3.087452 2.566077 3.103477 0.000000 9.308546 10.097573 10.351585 11.626538 9.066538 5.182743 2.175177 2.798049 1.107980 4.231094 2.164132 3.435464 2.660917 6.581799 4.062960 4.582284 4.837166 4.033191 7.556143 5.056653 3.092081 2.515391 3.139996 2.566145 1.776414 0.000000 5.307110 6.797277 6.851216 8.338742 6.456226 2.098054 2.819161 2.179986 4.260925 1.108306 5.271122 5.751391 6.129212 2.725171 7.256236 6.921562 7.588605 5.467612 4.017514 8.356570 2.594204 3.167637 2.509598 3.096370 4.425697 4.782679 0.000000 5.657952 6.515460 6.346135 8.128999 5.929694 2.157953 2.775847 2.182952 4.232316 1.117932 5.227111 6.069212 5.709525 2.867849 6.868571 7.152909 7.504772 6.212837 4.311014 7.711691 3.089103 2.555150 3.092724 2.552190 4.750415 4.418234 1.783307 0.000000 4.481726 5.092168 5.642443 6.596920 4.176807 1.027913 4.144622 2.678920 5.157596 2.110281 6.555415 7.458118 7.197869 2.105830 8.543647 8.750112 9.231014 7.334619 2.696055 9.427417 4.668544 4.398430 2.935754 2.488366 5.274047 5.050902 2.985208 2.598382 0.000000 10.925504 11.571012 11.489439 13.152357 10.573083 6.868005 3.446825 4.602302 2.709605 5.680989 2.168479 3.443065 1.098876 8.102221 2.172553 3.890554 3.421031 4.742731 9.303137 2.754045 4.112358 3.034450 5.242573 4.436230 3.686408 2.415384 6.140762 5.433305 6.800919 0.000000 3.015077 3.701143 3.595732 5.302276 3.504208 2.176749 5.487933 4.380536 6.869090 2.980793 8.029460 8.800452 8.580000 1.114675 9.767097 9.948502 10.386777 8.684832 2.176633 10.571686 5.679591 5.444285 4.824827 4.545935 7.144928 6.961317 3.305214 2.901788 2.556236 8.236281 0.000000 2.982343 4.707213 4.815613 6.168681 4.783178 2.093410 5.111598 4.084759 6.515848 2.665199 7.632011 8.144090 8.423450 1.106898 9.572916 9.314025 9.963038 7.765482 2.181138 10.578872 4.993225 5.329124 4.247139 4.639010 6.605605 6.864180 2.399047 3.048648 2.987881 8.302292 1.784585 0.000000 12.765989 14.220061 14.179538 15.783055 13.606857 9.121553 5.439467 6.853554 4.743665 7.781580 3.436830 2.171552 3.888844 10.182390 3.443805 1.097158 2.171537 2.728361 11.360312 4.728106 4.993525 5.678340 6.926902 7.428585 4.860973 5.546904 7.504583 7.924157 9.521238 4.987701 10.644490 9.865784 0.000000 13.849020 14.976272 14.750469 16.583015 14.240531 10.027575 6.188905 7.705940 5.457224 8.624971 3.935187 3.457731 3.424668 11.107367 2.179451 2.176357 1.097041 4.718964 12.407592 2.769072 6.052975 6.013853 8.073334 8.034317 5.974353 5.914521 8.565537 8.476259 10.288863 4.335078 11.356461 10.925507 2.494590 0.000000 11.262541 12.932561 13.109527 14.424810 12.401410 7.840271 4.667592 5.759929 4.117216 6.673273 3.485431 2.173468 4.627223 8.880336 4.882220 2.626104 4.037270 1.103505 9.875544 6.374178 4.034348 5.317280 5.509380 6.503818 3.768710 5.112240 6.260647 7.118632 8.318327 5.599954 9.537584 8.505318 2.343853 4.702675 0.000000 10.586243 12.108377 12.475098 13.574534 11.422019 6.967807 3.939286 4.780234 3.057163 5.961893 2.925355 2.187123 4.245881 8.175062 4.915830 3.267520 4.499194 1.107231 9.031594 6.403394 3.641984 4.789833 4.367826 5.360394 2.363429 3.913121 5.774826 6.541109 7.281700 5.013605 8.891839 7.989504 3.478462 5.385110 1.782816 0.000000 9.514615 11.151292 11.338462 12.649549 10.633289 6.066753 3.118786 4.078076 2.967807 4.910666 2.905667 2.192026 4.244441 7.098594 4.936381 3.302255 4.532780 1.106325 8.111774 6.436311 2.387609 3.903919 3.843268 4.926842 2.639046 4.057960 4.493787 5.418442 6.581720 5.003975 7.763856 6.748997 3.525070 5.426895 1.783132 1.778074 0.000000 2.440768 4.083090 5.158354 5.254082 3.956141 2.675022 6.262312 4.850770 7.319415 3.989204 8.689945 9.251828 9.601559 2.206159 10.900035 10.581212 11.330829 8.687819 1.105715 11.963157 6.354269 6.747262 4.564509 5.104860 7.115845 7.482058 4.082494 4.725859 2.971919 9.410363 3.113068 2.577931 11.141569 12.372339 9.485636 8.583903 7.765367 0.000000 2.433624 2.823413 3.974162 4.170363 2.246087 2.766162 6.595264 5.135671 7.671329 4.217052 9.068550 9.859208 9.762622 2.192319 11.089072 11.163042 11.721689 9.546455 1.111008 11.972001 6.920378 6.850313 5.152518 5.064331 7.663622 7.613761 4.671843 4.627147 2.588397 9.377194 2.508050 3.104736 11.854326 12.767965 10.445597 9.468290 8.684856 1.794230 0.000000 14.042432 14.668946 14.467841 16.254878 13.664362 10.017730 6.429784 7.720908 5.521459 8.772461 4.360508 4.890564 3.078053 11.213068 2.179301 4.355228 3.099134 6.379494 12.456573 1.107680 6.835637 6.010616 8.274453 7.596577 6.273955 5.349469 9.111258 8.459630 9.969757 3.170978 11.298460 11.339701 5.188553 3.222183 6.835762 6.714218 7.016075 12.557238 12.542019 0.000000 14.005172 14.745020 14.359590 16.355644 13.896581 10.149240 6.533987 7.961343 5.947438 8.787119 4.637437 4.918971 3.434061 11.199690 2.181237 4.114345 2.721263 6.410791 12.561430 1.104374 6.717603 5.986131 8.595941 8.025667 6.778163 6.032086 8.967867 8.368415 10.254031 3.755994 11.225605 11.185954 4.812782 2.519006 6.717829 7.012105 6.931630 12.720199 12.764291 1.780809 0.000000 12.873565 13.401185 13.047828 14.994854 12.456970 8.983482 5.626304 6.890570 5.110049 7.717555 4.130506 4.914023 2.732929 10.060552 2.182581 4.605750 3.426893 6.416571 11.384171 1.104650 6.065830 4.953011 7.631413 6.768501 6.071693 4.940998 8.085703 7.228148 8.962940 2.525831 10.016921 10.191010 5.553810 3.755727 6.993855 6.902183 6.791732 11.612720 11.472365 1.780664 1.786933 0.000000 4.176653 2.359040 1.003782 2.802127 3.239816 6.498700 9.888040 8.770026 11.217302 7.465930 12.367221 13.237900 12.718381 5.326883 13.859668 14.328901 14.619261 13.198786 5.046308 14.421731 10.151221 9.670467 9.206460 8.674837 11.546258 11.128005 7.798142 7.185883 6.462726 12.198378 4.519686 5.811211 15.060976 15.542166 14.047288 13.395443 12.277863 6.062717 4.773972 15.135029 15.038198 13.681958 0.000000 C14H23NO3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2846999999998 AuxInfo=1/0/N:20,18,7,8,9,17,16,10,14,19,13,15,12,11,6,1;3,4,5,2/E:;(2,3)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,16.1;2.1,3.1,4.3/rA:43S1S3OO1O1NCCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s6s8;s9;s11;s11;s6;s13;s12;s15s16;s12;s1s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7611052 0.0536889 0.0517381 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= 15225 NPrTT= 74407 LenC2= 10875 LenP2D= 32938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.39D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1621.62004293043 -1621.89459169777 -0.274548767340 -1621.72228495645 0.172306741321 -1619.85195339249 1.870331563955 -1619.85214920769 -0.000195815195 -1618.41273326544 1.439415942245 -1602.05615900139 16.356574264055 -1614.19646740201 -12.140308400620 -1619.58589681163 -5.389429409626 -1621.47514837705 -1.889251565418 -1621.76559522181 -0.290446844763 -1621.53638619304 0.229209028768 -1622.05009484203 -0.513708648982 -1622.39498771226 -0.344892870235 -1621.39799927864 0.996988433626 -1622.32160018040 -0.923600901763 -1622.25411670930 0.067483471102 -1622.42914749226 -0.175030782965 -1622.43334169272 -0.004194200461 -1622.43533207431 -0.001990381591 -1622.43533152323 0.000000551080 -1622.43547931845 -0.000147795214 -1622.43553654880 -0.000057230349 -1622.43554129615 -0.000004747350 -1622.43554304966 -0.000001753509 -1622.43554318322 -0.000000133559 -1622.43554337346 -0.000000190249 -1622.43554338499 -0.000000011522 -1622.43554338620 -0.000000001211 -1622.43554338660 -0.000000000398 -1622.43554338661 -0.000000000016 -1622.43554339 31 1.616098328707e+03 -7.116613970040e+03 2.228427626681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.88D+04 1.68D+02. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.09D+04 1.35D+01. 129 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.42D+01 7.95D-01. 129 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 3.08D-02 3.01D-02. 70 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.74D-06 2.28D-04. 8 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.65D-10 3.07D-06. 4 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 5.59D-14 3.71D-08. 1 vectors produced by pass 7 Test12= 1.50D-14 1.00D-09 XBig12= 4.19D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 599 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.566 -16.897 221.826 -10.566 7.712 158.133 1956.107 -147.227 525.973 70.438 69.534 371.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4253.600S 2017-11-11T00:54:00.000+01:00 -88.31154 -88.12203 -18.81119 -18.80216 -18.80087 -14.01401 -9.94631 -9.94502 -9.93930 -9.91044 -9.90995 -9.90873 -9.90687 -9.90406 -9.90181 -9.89863 -9.89730 -9.89636 -9.89352 -9.89091 -7.90218 -7.72066 -5.92229 -5.92133 -5.91816 -5.74538 -5.74003 -5.72876 -1.00659 -0.92522 -0.91022 -0.84997 -0.77994 -0.74763 -0.73022 -0.70970 -0.68890 -0.65936 -0.64947 -0.63750 -0.61116 -0.58940 -0.57439 -0.55801 -0.53830 -0.53105 -0.50074 -0.47966 -0.46439 -0.45272 -0.43822 -0.43407 -0.43038 -0.42492 -0.41941 -0.41342 -0.39590 -0.38576 -0.37853 -0.37050 -0.36822 -0.36670 -0.36109 -0.35545 -0.35243 -0.34961 -0.34125 -0.33441 -0.32781 -0.32009 -0.31687 -0.31141 -0.29707 -0.29252 -0.29223 -0.28688 -0.28528 -0.28186 -0.27413 -0.26850 -0.25893 -0.22783 -0.21560 -0.20348 -0.19678 -0.18399 -0.10468 -0.04538 -0.03348 -0.02840 -0.01929 0.01883 0.04448 0.05492 0.06686 0.08132 0.08324 0.09143 0.09337 0.10085 0.10137 0.11136 0.11736 0.12396 0.13069 0.13452 0.14191 0.14679 0.14730 0.15100 0.15653 0.16006 0.16152 0.16315 0.17162 0.17232 0.17906 0.18255 0.18834 0.19609 0.20012 0.20768 0.21348 0.22024 0.22376 0.23268 0.24879 0.25248 0.25769 0.25789 0.27103 0.28005 0.28201 0.28500 0.29233 0.29716 0.30317 0.31737 0.32002 0.32986 0.34401 0.34539 0.35631 0.35804 0.37544 0.37639 0.38298 0.38432 0.39221 0.39508 0.40377 0.41394 0.41515 0.42149 0.42749 0.43481 0.44074 0.44521 0.44904 0.45360 0.46375 0.47434 0.48026 0.50039 0.50238 0.51310 0.52438 0.52874 0.54414 0.55301 0.57395 0.58264 0.58757 0.59282 0.60402 0.61558 0.62390 0.63985 0.65849 0.66250 0.67613 0.70036 0.70566 0.73148 0.74334 0.74938 0.75233 0.77515 0.78009 0.79181 0.80199 0.81436 0.81724 0.85004 0.86335 0.89030 0.90140 0.90802 0.91435 0.94728 0.95850 0.96986 0.97488 0.98021 1.00318 1.01135 1.01591 1.02979 1.04736 1.06248 1.07191 1.07857 1.09697 1.09883 1.10834 1.11025 1.12490 1.14467 1.15827 1.17403 1.18388 1.19657 1.20383 1.23769 1.26825 1.27728 1.30250 1.31962 1.34166 1.37545 1.44403 1.47409 1.51843 1.54682 4.97730 5.02056 5.02778 5.10490 5.12481 5.17013 7.09194 7.33347 22.33533 22.48691 22.52592 22.54772 22.58761 22.59400 22.61278 22.62944 22.64484 22.66264 22.67654 22.70326 22.71222 22.80789 31.47493 41.33246 41.36361 41.42369 191.28275 191.56088 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S O O O 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 H H H H H H H H 0.095912 0.970468 -0.559196 -0.497250 -0.503856 -0.279438 -0.387769 -0.377072 -0.566555 -0.371120 0.393724 0.290274 -0.589327 -0.266426 0.451638 -0.409205 -0.408152 -0.841721 -0.761806 -0.817532 0.204687 0.213262 0.218984 0.188213 0.206574 0.210221 0.219406 0.203530 0.272770 0.235983 0.229633 0.219937 0.225937 0.229041 0.230811 0.231478 0.226750 0.297346 0.310178 0.234294 0.223471 0.223175 0.378730 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 20 S S O O O N C C C C C C C C C C C C C C 0.095912 0.970468 -0.180465 -0.497250 -0.503856 -0.006668 0.030180 0.030125 -0.149760 0.051815 0.393724 0.290274 -0.353344 0.183144 0.451638 -0.183268 -0.179111 -0.152683 -0.154282 -0.136592 0.00000 1.91180078e+00 7.18286098e-02 -2.51660667e-01 4.54565873e+02 -1.68973561e+01 2.21825912e+02 -1.05658108e+01 7.71196488e+00 1.58132771e+02 -4.7992 -2.3510 -0.0020 -0.0015 -0.0006 6.6085 10.3954 17.0060 23.0764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0308 16.3823 22.9311 29.5066 38.0259 44.5867 48.8238 71.6750 99.6641 100.1420 115.2923 116.4790 126.2665 137.0289 139.1906 156.0838 164.3665 183.9279 192.4267 211.7996 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