Gaussian 09 GINC-KIMIK2032 CBGUSER 000207034 EM64L-G09RevD.01 9-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 328.4151999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,5,6,7,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:11.3,12.3,18.1,20.1/rA:42SSS1S1NNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s7s11;s7s12;s8s13;s8s14;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31706.inp" -scrdir="/scratch/" chk=000207034.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 000207034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 32 32 14 14 14 14 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 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 41 20 42 19 20 9 11 12 10 13 14 15 16 19 17 18 20 10 21 22 23 24 15 25 26 16 27 28 17 29 30 18 31 32 33 34 35 36 37 38 39 40 1.7816 1.3593 1.7816 1.3593 1.6587 1.6587 1.4987 1.5003 1.5006 1.4987 1.5002 1.5006 1.4908 1.4943 1.3431 1.4908 1.4943 1.3431 1.5455 1.1116 1.1113 1.1116 1.1113 1.5429 1.1123 1.1124 1.5413 1.1124 1.1126 1.5429 1.1124 1.1123 1.5413 1.1126 1.1124 1.1103 1.1178 1.115 1.1164 1.1178 1.1103 1.1164 1.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 19 20 9 9 11 10 10 13 15 15 16 17 17 18 5 5 5 10 10 21 6 6 6 9 9 23 5 5 5 15 15 25 5 5 5 16 16 27 6 6 6 17 17 29 6 6 6 18 18 31 7 7 7 11 11 33 7 7 7 12 12 35 8 8 8 13 13 37 8 8 8 14 14 39 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 41 42 11 12 12 13 14 14 16 19 19 18 20 20 10 21 22 21 22 22 9 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 3 7 7 4 8 8 97.9197 97.9196 111.1857 111.1921 110.1546 111.185 111.1884 110.1531 111.5697 125.3045 122.0171 111.5697 125.3047 122.0173 107.7157 113.7914 109.7914 110.028 109.559 105.917 107.7206 113.7911 109.7852 110.029 109.5581 105.9184 109.0409 108.3 113.2502 109.1346 110.0844 106.9322 109.3908 113.2833 108.2478 109.9246 108.7586 107.1112 109.0411 113.2498 108.2996 110.085 109.1345 106.9324 109.3911 108.2478 113.2831 108.7588 109.9248 107.1109 109.6224 112.9008 107.7493 110.2231 110.0039 106.2427 109.8287 107.8898 111.4679 110.6119 110.1156 106.8698 109.6226 107.7495 112.9007 110.0038 110.2229 106.2427 109.8285 111.4678 107.89 110.1156 110.6119 106.8699 118.9203 116.3287 124.71 118.9203 116.3287 124.71 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 41 41 42 42 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 16 16 16 19 19 19 15 15 15 19 19 19 15 15 16 16 18 18 18 20 20 20 17 17 17 20 20 20 17 17 18 18 5 5 5 21 21 21 22 22 22 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 20 20 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 7 4 8 10 21 22 10 21 22 15 25 26 15 25 26 16 27 28 16 27 28 9 23 24 9 23 24 17 29 30 17 29 30 18 31 32 18 31 32 11 33 34 11 33 34 12 35 36 12 35 36 1 3 1 3 13 37 38 13 37 38 14 39 40 14 39 40 2 4 2 4 6 23 24 6 23 24 6 23 24 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 8 37 38 8 37 38 8 37 38 8 39 40 8 39 40 8 39 40 -2.1169 175.6642 2.1158 -175.6641 -85.1302 37.1291 155.6304 151.7353 -86.0054 32.4959 175.6689 57.0244 -61.3972 -60.6035 -179.248 62.3304 -176.1479 60.8432 -57.7871 60.1283 -62.8807 178.4891 85.08 -37.1839 -155.6825 -151.7907 85.9454 -32.5531 -175.6739 61.3917 -57.0298 60.605 -62.3295 179.2491 176.1509 57.7897 -60.84 -60.13 -178.4911 62.8792 -58.1235 178.5782 61.5756 109.9778 -13.3205 -130.323 57.564 -63.0753 179.8842 -110.9897 128.3709 11.3305 7.9363 -174.4263 174.8664 -7.4963 58.1224 -61.5768 -178.5795 -109.9811 130.3197 13.317 -57.5629 -179.8829 63.0765 110.9929 -11.3271 -128.3677 -7.9352 174.4288 -174.8676 7.4964 179.973 -55.4687 60.5908 55.4183 179.9765 -63.9639 -60.6396 63.9186 179.9782 58.8335 -176.304 -59.475 176.9546 -58.1829 58.6461 -65.9744 58.888 175.717 -57.7022 61.2777 179.1784 67.2794 -173.7407 -55.8401 -175.7442 -56.7643 61.1364 -58.8343 59.4745 176.3034 65.9737 -175.7176 -58.8887 -176.9548 -58.6461 58.1828 57.7029 -179.1778 -61.2771 175.7452 -61.1355 56.7652 -67.2786 55.8406 173.7414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 77510 LenC2= 12472 LenP2D= 37548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.31D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00230 0.00386 0.00397 0.00490 0.00493 0.00614 0.00667 0.00685 0.00737 0.00738 0.01133 0.01149 0.01666 0.01777 0.01886 0.02430 0.02444 0.02586 0.02594 0.04014 0.04063 0.04082 0.04275 0.04444 0.04598 0.04611 0.04675 0.05299 0.05328 0.05379 0.05455 0.05485 0.05600 0.05612 0.06030 0.06058 0.06111 0.06364 0.07714 0.07758 0.08624 0.08667 0.08748 0.08816 0.08862 0.08866 0.08941 0.08960 0.08996 0.09060 0.09121 0.09261 0.09720 0.09804 0.12548 0.12585 0.12598 0.12724 0.14582 0.14689 0.15544 0.16000 0.16228 0.16436 0.17445 0.17612 0.18941 0.21829 0.21931 0.22091 0.24348 0.24936 0.24975 0.25000 0.25000 0.25001 0.25333 0.25847 0.27069 0.27118 0.27624 0.28289 0.28335 0.28636 0.30315 0.30607 0.30781 0.30987 0.31785 0.31818 0.31934 0.31986 0.32073 0.32080 0.32198 0.32329 0.32332 0.32344 0.32344 0.32345 0.32362 0.32383 0.32406 0.32431 0.32455 0.32463 0.32512 0.32567 0.32577 0.32713 0.32803 0.32896 0.32964 0.34307 0.37947 0.41355 0.48919 0.54809 0.56506 RFO step: Lambda=-1.57073797D-06. 1 2 3 0.00213447 0.00000428 0.00000000 0.00002356 0.00002348 0.00002348 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 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.52803 2.60746 3.52804 2.60746 3.22765 3.22765 2.80487 2.80233 2.80679 2.80485 2.80240 2.80684 2.80343 2.80790 2.58694 2.80338 2.80788 2.58693 2.91999 2.11027 2.09044 2.11029 2.09044 2.91480 2.08711 2.11557 2.90825 2.11378 2.08872 2.91480 2.11558 2.08710 2.90823 2.08873 2.11378 2.08002 2.09256 2.09268 2.08166 2.09256 2.08001 2.08166 2.09267 1.61437 1.61438 1.97838 1.97039 1.92172 1.97851 1.96999 1.92175 1.95683 2.20100 2.12536 1.95677 2.20102 2.12540 1.95278 1.96594 1.87297 1.89590 1.90740 1.86616 1.95317 1.96595 1.87282 1.89593 1.90716 1.86609 1.92900 1.91314 1.94909 1.88903 1.90171 1.88028 1.93118 1.95569 1.89931 1.89974 1.89266 1.88368 1.92903 1.94913 1.91314 1.90173 1.88888 1.88034 1.93129 1.89928 1.95565 1.89267 1.89971 1.88364 1.92447 1.92866 1.89271 1.91536 1.90802 1.89411 1.92290 1.88853 1.88783 1.91372 1.94202 1.90786 1.92456 1.89269 1.92866 1.90800 1.91530 1.89412 1.92284 1.88785 1.88856 1.94199 1.91377 1.90786 2.10011 1.98353 2.19954 2.10013 1.98352 2.19954 0.00828 -3.13590 -0.00848 3.13579 -1.33643 0.80540 2.85461 2.74639 -1.39496 0.65424 3.03322 0.95254 -1.12985 -1.02397 -3.10466 1.09614 -3.02661 1.13292 -0.94876 1.02617 -1.09749 3.10402 1.33264 -0.80954 -2.85857 -2.75038 1.39064 -0.65840 -3.03397 1.12904 -0.95345 1.02364 -1.09654 3.10416 3.02692 0.94901 -1.13258 -1.02597 -3.10388 1.09771 -0.96901 -3.08958 1.11954 2.17352 0.05295 -2.02111 0.96902 -1.12299 3.09522 -2.17347 2.01771 -0.04727 0.01029 -3.13407 -3.13027 0.00855 0.96914 -1.11942 3.08970 -2.17336 2.02126 -0.05280 -0.96916 -3.09529 1.12289 2.17330 0.04716 -2.01784 -0.01025 3.13421 3.13035 -0.00837 3.13814 -0.96356 1.06640 0.95697 3.13845 -1.11477 -1.07320 1.10828 3.13825 0.99000 3.11845 -1.08926 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0.00017 0.00050 -0.00017 0.00200 0.00001 0.00208 0.00010 -0.00133 -0.00063 -0.00052 -0.00187 -0.00118 -0.00106 -0.00207 -0.00138 -0.00126 -0.00083 -0.00123 -0.00054 -0.00083 -0.00124 -0.00055 -0.00050 -0.00090 -0.00021 -0.00010 -0.00020 0.00041 -0.00034 -0.00045 0.00017 0.00021 0.00011 0.00072 0.00088 0.00061 0.00129 0.00058 0.00030 0.00098 0.00090 0.00063 0.00131 0.00012 -0.00041 0.00021 -0.00018 -0.00071 -0.00009 0.00036 -0.00017 0.00046 3.52753 2.60778 3.52754 2.60778 3.22869 3.22868 2.80479 2.80270 2.80656 2.80476 2.80279 2.80661 2.80366 2.80784 2.58755 2.80360 2.80781 2.58754 2.92005 2.11031 2.09037 2.11033 2.09038 2.91482 2.08694 2.11564 2.90844 2.11378 2.08869 2.91482 2.11565 2.08692 2.90841 2.08869 2.11379 2.08001 2.09256 2.09266 2.08162 2.09255 2.08000 2.08161 2.09266 1.61404 1.61406 1.97831 1.97026 1.92191 1.97851 1.96971 1.92194 1.95780 2.19999 2.12540 1.95772 2.20003 2.12544 1.95303 1.96595 1.87225 1.89640 1.90739 1.86610 1.95358 1.96599 1.87202 1.89644 1.90704 1.86600 1.92890 1.91304 1.94887 1.88932 1.90172 1.88042 1.93085 1.95566 1.89909 1.89975 1.89291 1.88402 1.92894 1.94892 1.91303 1.90173 1.88913 1.88050 1.93101 1.89905 1.95560 1.89292 1.89972 1.88398 1.92417 1.92830 1.89263 1.91572 1.90800 1.89451 1.92250 1.88875 1.88759 1.91351 1.94209 1.90843 1.92430 1.89261 1.92831 1.90798 1.91562 1.89452 1.92242 1.88762 1.88878 1.94205 1.91358 1.90843 2.09989 1.98406 2.19923 2.09991 1.98405 2.19922 0.00517 -3.13758 -0.00538 3.13704 -1.33979 0.80289 2.85158 2.74295 -1.39756 0.65113 3.03273 0.95181 -1.13055 -1.02454 -3.10546 1.09536 -3.02574 1.13402 -0.94792 1.02709 -1.09634 3.10491 1.33490 -0.80828 -2.85672 -2.74808 1.39192 -0.65652 -3.03374 1.12946 -0.95303 1.02409 -1.09590 3.10480 3.02613 0.94823 -1.13360 -1.02683 -3.10473 1.09663 -0.96832 -3.08890 1.11999 2.17419 0.05361 -2.02069 0.96874 -1.12291 3.09463 -2.17372 2.01781 -0.04783 0.00846 -3.13436 -3.13213 0.00823 0.96847 -1.11986 3.08903 -2.17395 2.02090 -0.05339 -0.96891 -3.09472 1.12280 2.17347 0.04766 -2.01801 -0.00825 3.13422 3.13244 -0.00827 3.13681 -0.96420 1.06589 0.95510 3.13727 -1.11583 -1.07527 1.10690 3.13699 0.98917 3.11721 -1.08981 3.08439 -1.07075 1.00541 -1.15840 0.96965 3.04581 -0.99007 1.08652 -3.08329 1.16596 -3.04063 -0.92726 -3.07163 -0.99504 1.11834 -0.98901 1.08999 -3.11709 1.15865 -3.04553 -0.96942 -3.08414 -1.00513 1.07097 0.99013 3.08330 -1.08649 3.07173 -1.11828 0.99511 -1.16591 0.92725 3.04065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000057 0.008790 0.002135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.934269e-06 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 41 20 42 19 20 9 11 12 10 13 14 15 16 19 17 18 20 10 21 22 23 24 15 25 26 16 27 28 17 29 30 18 31 32 33 34 35 36 37 38 39 40 1.867 1.3798 1.867 1.3798 1.708 1.708 1.4843 1.4829 1.4853 1.4843 1.483 1.4853 1.4835 1.4859 1.369 1.4835 1.4859 1.3689 1.5452 1.1167 1.1062 1.1167 1.1062 1.5424 1.1044 1.1195 1.539 1.1186 1.1053 1.5424 1.1195 1.1044 1.539 1.1053 1.1186 1.1007 1.1073 1.1074 1.1016 1.1073 1.1007 1.1016 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 19 20 9 9 11 10 10 13 15 15 16 17 17 18 5 5 5 10 10 21 6 6 6 9 9 23 5 5 5 15 15 25 5 5 5 16 16 27 6 6 6 17 17 29 6 6 6 18 18 31 7 7 7 11 11 33 7 7 7 12 12 35 8 8 8 13 13 37 8 8 8 14 14 39 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 41 42 11 12 12 13 14 14 16 19 19 18 20 20 10 21 22 21 22 22 9 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 3 7 7 4 8 8 92.4965 92.4974 113.3527 112.895 110.1063 113.3601 112.8721 110.1079 112.1181 126.1078 121.7741 112.1145 126.109 121.7766 111.886 112.6402 107.3133 108.6271 109.286 106.9229 111.9084 112.6409 107.3046 108.6287 109.2719 106.9189 110.5234 109.6148 111.6746 108.2332 108.9602 107.732 110.6482 112.053 108.8226 108.8468 108.4416 107.9266 110.525 111.6768 109.6147 108.9609 108.2248 107.7356 110.6549 108.8208 112.0507 108.4419 108.8456 107.9249 110.2642 110.5039 108.4443 109.742 109.3215 108.5247 110.174 108.205 108.1645 109.6482 111.2697 109.3125 110.2693 108.4431 110.5043 109.3202 109.7385 108.525 110.1705 108.1658 108.2062 111.268 109.651 109.3124 120.3273 113.6481 126.0244 120.3283 113.6471 126.0244 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 41 41 42 42 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 16 16 16 19 19 19 15 15 15 19 19 19 15 15 16 16 18 18 18 20 20 20 17 17 17 20 20 20 17 17 18 18 5 5 5 21 21 21 22 22 22 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 20 20 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 7 4 8 10 21 22 10 21 22 15 25 26 15 25 26 16 27 28 16 27 28 9 23 24 9 23 24 17 29 30 17 29 30 18 31 32 18 31 32 11 33 34 11 33 34 12 35 36 12 35 36 1 3 1 3 13 37 38 13 37 38 14 39 40 14 39 40 2 4 2 4 6 23 24 6 23 24 6 23 24 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 8 37 38 8 37 38 8 37 38 8 39 40 8 39 40 8 39 0.4746 -179.6739 -0.4861 179.6677 -76.5718 46.1461 163.557 157.3566 -79.9255 37.4854 173.7908 54.5762 -64.7356 -58.6693 -177.8839 62.8043 -173.4118 64.9117 -54.3597 58.7951 -62.8814 177.8472 76.3544 -46.3831 -163.7841 -157.585 79.6775 -37.7235 -173.8336 64.6891 -54.6286 58.6502 -62.8271 177.8552 173.4299 54.3745 -64.8921 -58.784 -177.8394 62.8941 -55.5203 -177.0199 64.1448 124.5337 3.0341 -115.8011 55.5209 -64.3424 177.3431 -124.5304 115.6062 -2.7083 0.5898 -179.5687 -179.3514 0.4902 55.5278 -64.1381 177.0267 -124.5242 115.8099 -3.0253 -55.5285 -177.3473 64.3369 124.5209 2.7021 -115.6137 -0.5873 179.5769 179.356 -0.4798 179.8023 -55.2081 61.1003 54.8302 179.8199 -63.8717 -61.4898 63.4999 179.8083 56.7227 178.6738 -62.41 176.77 -61.2788 57.6373 -66.3428 55.6083 174.5245 -56.7212 62.2648 -176.6831 66.8243 -174.1897 -53.1375 -176.0034 -57.0175 64.0347 -56.717 62.4166 -178.6697 66.353 -174.5135 -55.5998 -176.7598 -57.6262 61.2875 56.7234 176.6834 -62.2636 176.0076 -64.0323 57.0206 -66.8227 53.1373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 328.4151999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,5,6,7,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:11.3,12.3,18.1,20.1/rA:42SSS1S1NNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s7s11;s7s12;s8s13;s8s14;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.440664 0.000000 2.963700 13.330192 0.000000 13.330834 2.963700 13.867975 0.000000 5.094660 8.453796 5.125557 8.774101 0.000000 8.453776 5.094696 8.774151 5.125609 3.767366 0.000000 2.664701 11.321289 2.663201 11.576447 2.887512 6.610938 0.000000 11.321226 2.664700 11.576395 2.663199 6.610948 2.887517 9.481116 0.000000 6.295298 7.203208 6.327310 7.570996 1.498726 2.458627 4.299408 5.258809 0.000000 7.203635 6.295297 7.570981 6.327306 2.458557 1.498718 5.258861 4.299373 1.545523 0.000000 4.031768 9.438187 4.869847 9.351795 1.500254 4.455618 2.479464 7.335176 2.474288 3.175018 0.000000 4.887859 9.242376 4.095563 9.918447 1.500618 4.882304 2.484215 7.600419 2.474683 3.749817 2.460491 0.000000 9.437961 4.031808 9.351320 4.869883 4.455636 1.500244 7.335185 2.479464 3.174508 2.474262 5.478473 5.286105 0.000000 9.242881 4.887877 9.918715 4.095609 4.882199 1.500619 7.600396 2.484207 3.750083 2.474622 5.286427 6.163069 2.460460 0.000000 3.025040 10.692358 4.069270 10.618408 2.478231 5.839577 1.490764 8.710316 3.823983 4.440603 1.542896 2.906612 6.765675 6.609773 0.000000 4.091937 10.526173 3.086213 11.128856 2.482625 6.176823 1.494331 8.940521 3.826781 4.875318 2.907735 1.541337 6.616041 7.337147 2.468471 0.000000 10.691852 3.025041 10.618133 4.069270 5.839664 2.478222 8.710322 1.490763 4.440343 3.823964 6.765409 6.609853 1.542894 2.906592 8.142021 8.017182 0.000000 10.526310 4.091936 11.129233 3.086214 6.176811 2.482627 8.940502 1.494329 4.875621 3.826741 6.616030 7.337453 2.907724 1.541333 8.016893 8.627859 2.468468 0.000000 1.781570 12.502182 1.658723 12.750179 4.069527 7.725982 1.343145 10.597016 5.369182 6.443804 3.486982 3.468598 8.485342 8.724563 2.518090 2.483000 9.795835 10.010586 0.000000 12.502383 1.781571 12.749965 1.658723 7.725967 4.069558 10.597047 1.343142 6.443653 5.369163 8.485579 8.724312 3.487007 3.468615 9.796082 10.010406 2.518089 2.482998 11.760555 0.000000 6.226184 7.509670 6.444663 7.711793 2.196818 2.666857 4.608834 5.342773 1.111609 2.191138 2.630474 2.998687 3.595086 3.852972 4.126247 4.369917 4.577888 4.792613 5.489135 6.623086 0.000000 6.967471 6.825616 6.542528 7.626809 2.146870 2.702460 4.797547 5.171523 1.111298 2.184859 3.399676 2.535206 2.874357 4.168981 4.604763 4.009758 4.093592 5.095097 5.830707 6.322245 1.774323 0.000000 7.510702 6.226169 7.711835 6.444208 2.667184 2.196801 5.343250 4.608641 2.191145 1.111602 3.596343 3.852543 2.630750 2.998117 4.578994 4.792379 4.126408 4.369513 6.623583 5.488883 3.112056 2.551027 0.000000 6.826065 6.967793 7.626731 6.542887 2.701949 2.146790 5.171227 4.797646 2.184852 1.111305 2.874728 4.168504 3.399767 2.535320 4.093395 5.094334 4.604760 4.009747 6.322264 5.830974 2.551310 3.102987 1.774339 0.000000 4.695867 9.070978 5.907747 8.675665 2.129738 4.069747 3.438291 6.864862 2.679375 2.831954 1.112259 3.416897 5.270066 4.617400 2.177771 3.902682 6.511864 5.999149 4.434632 7.968395 2.798510 3.753251 3.319292 2.175182 0.000000 3.793769 9.821869 4.713224 9.720688 2.192230 4.778024 2.784229 7.598166 2.790224 3.735004 1.112430 2.779564 5.857055 5.639998 2.190169 3.357721 6.991631 6.818157 3.427938 8.828632 2.502602 3.652347 4.372958 3.466350 1.787547 0.000000 4.761393 9.612897 3.851773 10.299832 2.192955 5.201061 2.797517 7.866531 2.786823 4.265042 2.784557 1.112429 5.657841 6.520753 3.369124 2.186744 6.823152 7.563481 3.417486 9.068400 2.909674 2.793188 4.597786 4.666278 3.796211 2.642724 0.000000 5.932244 8.720273 4.786664 9.703433 2.129611 4.845285 3.439250 7.350686 2.685291 3.859569 3.416549 1.112575 4.924181 6.218283 3.894649 2.171745 6.236612 7.308937 4.406671 8.405220 3.385280 2.297184 3.780900 4.521993 4.241667 3.795591 1.789868 0.000000 9.822059 3.793851 9.719874 4.713284 4.777904 2.192215 7.598163 2.784231 3.734252 2.790145 5.857481 5.639033 1.112428 2.779513 6.992310 6.817682 2.190174 3.357697 8.828397 3.427984 4.371752 3.465222 2.502681 3.652678 5.599242 6.409095 6.189363 5.199936 0.000000 9.070350 4.695896 8.674985 5.907774 4.069861 2.129722 6.864885 3.438287 2.831184 2.679382 5.269810 4.617134 1.112257 3.416869 6.512130 5.999456 2.177766 3.902672 7.967958 4.434647 3.317398 2.174520 2.799192 3.753232 5.291981 5.598161 4.934353 4.114144 1.787548 0.000000 8.720955 5.932255 9.704094 4.786694 4.845172 2.129611 7.350650 3.439244 3.860181 2.685238 4.924490 6.218573 3.416524 1.112574 6.236233 7.308651 3.894638 2.171742 8.405670 4.406680 3.782058 4.522860 3.384601 2.297111 4.114063 5.201394 6.517796 6.467605 3.795536 4.241647 0.000000 9.613866 4.761418 10.299803 3.851857 5.200830 2.192952 7.866501 2.797504 4.265041 2.786720 5.658620 6.520193 2.784508 1.112428 6.823494 7.562720 3.369088 2.186743 9.068675 3.417515 4.598084 4.666130 2.908846 2.793640 4.935574 6.190754 7.037379 6.516573 2.642645 3.796161 1.789862 0.000000 2.496649 11.452796 4.368842 11.142125 3.447231 6.502262 2.177928 9.341795 4.649358 5.162093 2.190358 3.932959 7.568218 7.112765 1.110309 3.454115 8.886999 8.506082 2.711202 10.434350 4.776378 5.525084 5.394630 4.621164 2.507052 2.526325 4.229501 4.964374 7.824962 7.401672 6.582987 7.344868 0.000000 3.831089 10.526725 4.710321 10.446371 2.726219 5.900570 2.118480 8.695478 4.099242 4.420876 2.193186 3.290438 6.734597 6.581348 1.117833 2.706451 8.188605 8.064924 3.262771 9.678114 4.634407 4.840143 4.303673 4.066729 2.510463 3.115649 4.025611 4.075966 6.781751 6.546773 6.280650 6.611269 1.782315 0.000000 4.713736 10.382161 3.878250 10.990544 2.754637 6.260013 2.121320 8.951300 4.125818 4.883569 3.317772 2.197509 6.609220 7.337339 2.720935 1.115027 8.088751 8.697882 3.228057 9.920343 4.873961 4.300603 4.557007 5.098357 4.118031 4.037660 3.114925 2.499097 6.626842 6.060599 7.371638 7.397950 3.732068 2.478467 0.000000 4.396403 11.194652 2.561606 11.996685 3.455896 7.034309 2.168041 9.724887 4.655121 5.818082 3.924987 2.192162 7.343565 8.277196 3.448075 1.116376 8.694091 9.502795 2.625706 10.797475 5.136193 4.644535 5.726231 6.129082 4.966088 4.196505 2.504319 2.520889 7.566288 6.608254 8.299843 8.532928 4.322907 3.726601 1.792220 0.000000 10.525794 3.831064 10.446394 4.710301 5.900760 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3.390151 2.532320 2.870636 4.220115 4.580548 3.977621 4.149231 5.185330 5.993362 6.465268 1.786026 0.000000 7.570412 6.528245 7.919488 6.726867 2.716884 2.173985 5.374221 4.631833 2.176481 1.116715 3.541695 3.947771 2.690834 2.938873 4.561669 4.885771 4.174610 4.338967 6.727451 5.700171 3.095232 2.522802 0.000000 6.938622 7.191260 7.847090 6.808970 2.768841 2.098457 5.225446 4.793470 2.177076 1.106214 2.869868 4.217216 3.390643 2.533151 4.145209 5.180210 4.580642 3.977907 6.462999 5.994168 2.525111 3.088669 1.785992 0.000000 4.789932 9.279814 6.066313 8.963107 2.125678 4.092583 3.423604 6.910621 2.694324 2.812185 1.104449 3.393772 5.264360 4.677953 2.159857 3.884664 6.534100 6.063028 4.527997 8.148321 2.902865 3.744101 3.217926 2.172180 0.000000 4.046295 9.956073 4.966286 9.947735 2.163028 4.802844 2.780590 7.630127 2.811253 3.707368 1.119510 2.737697 5.842458 5.691948 2.180491 3.328175 7.004473 6.875302 3.616785 8.960125 2.566278 3.694821 4.321425 3.401236 1.796180 0.000000 4.973298 9.775753 4.132447 10.552023 2.169068 5.276900 2.779414 7.940059 2.811793 4.304127 2.744139 1.118562 5.714373 6.590818 3.329720 2.175275 6.896089 7.644596 3.577615 9.239823 2.849263 2.882196 4.681387 4.657668 3.759681 2.573117 0.000000 6.062611 8.939986 4.943532 10.015756 2.118287 4.939945 3.424550 7.442897 2.674007 3.950456 3.387604 1.105305 5.006708 6.307852 3.879428 2.160176 6.321951 7.405460 4.483458 8.627037 3.291639 2.262532 3.939245 4.604469 4.223617 3.749747 1.798326 0.000000 9.959563 4.046056 9.947539 4.966526 4.804101 2.163091 7.632725 2.780766 3.704184 2.811072 5.845370 5.690110 1.119517 2.737994 7.009551 6.876452 2.180505 3.328477 8.961975 3.616855 4.314200 3.397072 2.567258 3.696343 5.586896 6.393985 6.246950 5.285085 0.000000 9.279733 4.789760 8.964271 6.066317 4.095412 2.125702 6.913576 3.423552 2.809841 2.694873 5.264081 4.680038 1.104444 3.393819 6.537271 6.068292 2.159741 3.884606 8.149720 4.527930 3.207461 2.173010 2.906662 3.744202 5.285586 5.581618 5.004946 4.209515 1.796223 0.000000 8.937786 6.062478 10.015253 4.943512 4.937938 2.118285 7.439526 3.424499 3.952471 2.673677 5.004670 6.307994 3.387651 1.105306 6.316321 7.402248 3.879336 2.160172 8.625090 4.483379 3.943680 4.608533 3.288576 2.262841 4.204680 5.288430 6.602861 6.568048 3.750017 4.223630 0.000000 9.778283 4.973020 10.551204 4.132308 5.275785 2.169061 7.939300 2.779303 4.303612 2.811210 5.716559 6.588679 2.744278 1.118565 6.896460 7.641483 3.329652 2.175252 9.239981 3.577399 4.681443 4.657074 2.845858 2.884207 5.008431 6.251634 7.104084 6.598614 2.573531 3.759896 1.798309 0.000000 2.422961 11.674274 4.384597 11.445409 3.435696 6.523021 2.134538 9.381285 4.643664 5.166674 2.176613 3.881943 7.569120 7.170327 1.100699 3.419047 8.901678 8.557966 2.677433 10.621638 4.814524 5.494147 5.357723 4.650816 2.497191 2.478784 4.132499 4.918631 7.835705 7.402784 6.663339 7.431754 0.000000 3.720123 10.809557 4.718046 10.790800 2.752306 5.938509 2.113402 8.752173 4.099701 4.463490 2.176139 3.299062 6.767521 6.638348 1.107336 2.732223 8.230834 8.120794 3.211025 9.908487 4.676222 4.787713 4.299295 4.166563 2.470048 3.095187 4.010875 4.093777 6.815892 6.592213 6.347416 6.684037 1.792266 0.000000 4.697412 10.646021 3.846948 11.340977 2.756797 6.321407 2.112416 9.018764 4.099557 4.962130 3.302821 2.177356 6.658652 7.410942 2.730846 1.107397 8.139737 8.770709 3.167889 10.157577 4.833942 4.202451 4.655340 5.226622 4.102521 4.011028 3.093549 2.471550 6.680244 6.119327 7.460452 7.474809 3.737470 2.531024 0.000000 4.401200 11.444197 2.553110 12.324007 3.449256 7.116168 2.107561 9.814799 4.655942 5.893224 3.879155 2.193595 7.426428 8.357157 3.400005 1.101566 8.781209 9.588144 2.553359 11.029882 5.077236 4.640793 5.851382 6.198653 4.918712 4.120610 2.481980 2.539033 7.660097 6.710114 8.386211 8.617749 4.226963 3.726490 1.801845 0.000000 10.804311 3.720226 10.792601 4.717998 5.940311 2.752391 8.752596 2.113363 4.464281 4.100069 6.763031 6.643235 2.176121 3.298926 8.228371 8.126127 1.107336 2.732055 9.907758 3.211045 4.293154 4.174291 4.677757 4.787051 6.584967 6.808036 6.685917 6.357356 3.095182 2.469821 4.093636 4.010776 8.907080 8.431054 8.333621 8.771217 0.000000 11.673081 2.422944 11.446675 4.384596 6.525195 3.435710 9.383622 2.134517 5.165267 4.643765 7.567978 7.172667 2.176562 3.881861 8.903603 8.562971 1.100695 3.418982 10.622561 2.677429 5.349401 4.652999 4.816077 5.494444 7.401325 7.830156 7.429508 6.668553 2.478687 2.497060 4.918549 4.132455 9.701271 8.912738 8.568201 9.189937 1.792266 0.000000 11.441413 4.401247 12.323964 2.553202 7.115227 3.449329 9.812491 2.107565 5.894488 4.655657 7.424185 8.358142 3.879254 2.193565 8.776887 9.586887 3.399947 1.101566 11.028286 2.553413 5.852430 6.203037 5.074739 4.641369 6.705616 7.660603 8.621059 8.387961 4.120975 4.918697 2.538988 2.481925 9.185119 8.764521 9.601553 10.509057 3.726336 4.226940 0.000000 10.639702 4.697461 11.341867 3.847025 6.321109 2.756958 9.016204 2.112420 4.964606 4.099694 6.653385 7.414592 3.302845 2.177382 8.133206 8.771864 2.730726 1.107396 10.155239 3.167959 4.656201 5.234680 4.832955 4.201919 6.109666 6.676497 7.480074 7.467244 4.011241 4.102329 2.471608 3.093557 8.559249 8.325788 8.971960 9.604859 2.530792 3.737346 1.801844 0.000000 1.379808 14.909439 2.791161 14.983277 6.305966 9.831147 3.614051 12.710725 7.574404 8.541324 5.391312 5.857570 10.724298 10.688537 4.278915 4.864124 12.007972 11.972580 2.369347 14.015333 7.547799 8.155334 8.774662 8.207653 6.088628 5.144317 5.657466 6.804253 11.095934 10.295940 10.216607 11.062138 3.784466 4.945109 5.468824 4.807919 11.838413 12.721249 12.696361 11.806785 0.000000 14.909978 1.379809 14.983614 2.791211 9.832137 6.305878 12.712342 3.614056 8.539768 7.573953 10.724504 10.688759 5.391174 5.857396 12.010130 11.974797 4.278907 4.864160 14.016192 2.369367 8.768761 8.207969 7.546915 8.156273 10.296629 11.093604 11.059740 10.217495 5.144089 6.088466 6.804128 5.657129 12.722838 11.842962 11.811402 12.698049 4.945232 3.784453 4.808019 5.468959 16.069547 0.000000 0.8557181 0.0554122 0.0528318 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= 241 242 242 242 245 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 77510 LenC2= 12340 LenP2D= 37100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.24D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 239 239 239 240 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2280.22748879576 -2280.29861418905 -0.071125393291 -2280.39321712861 -0.094602939564 -2280.39002763544 0.003189493171 -2280.42359959587 -0.033571960423 -2280.42658443365 -0.002984837780 -2280.42673128047 -0.000146846822 -2280.42674079842 -0.000009517953 -2280.42693483327 -0.000194034850 -2280.42693500543 -0.000000172158 -2280.42693506600 -0.000000060572 -2280.42693543753 -0.000000371524 -2280.42693550881 -0.000000071282 -2280.42693551071 -0.000000001904 -2280.42693551082 -0.000000000108 -2280.42693551077 0.000000000045 -2280.42693551 16 2.273224133547e+03 -9.433909238758e+03 2.855512881673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53245398e-04 1.99579742e-04 6.32878825e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 7 7 7 7 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 0.005937493 0.039208783 0.006626003 -0.005943531 -0.039215625 -0.006581198 -0.021761316 -0.036896376 0.004766400 0.021766332 0.036887912 -0.004807691 -0.003466279 -0.009093491 0.016848045 0.003464279 0.009077399 -0.016853986 0.026272914 0.004162501 -0.009566367 -0.026274311 -0.004147072 0.009570423 -0.002504091 0.004505432 -0.013869229 0.002507133 -0.004489545 0.013883085 0.006044204 0.001697701 -0.011064199 0.003160715 0.002938520 -0.009885026 -0.006043639 -0.001689701 0.011067016 -0.003161808 -0.002925624 0.009890582 0.000710332 0.005557568 -0.006619969 -0.002876850 -0.007407427 -0.005954947 -0.000708941 -0.005550795 0.006624906 0.002879341 0.007413623 0.005946533 -0.006559044 -0.002381744 -0.001105133 0.006561987 0.002381004 0.001102106 -0.000934541 0.002403860 0.000232136 -0.002976096 0.003063061 -0.002383791 0.000933511 -0.002403378 -0.000240968 0.002965503 -0.003067081 0.002382516 -0.003381616 -0.002697142 -0.000353406 -0.001596185 -0.002922165 0.002205604 -0.001501965 0.001779963 0.002609261 -0.001962077 0.003765988 0.000647590 0.001597688 0.002918672 -0.002211245 0.003388108 0.002695581 0.000350252 0.001960806 -0.003766360 -0.000642632 0.001501487 -0.001783523 -0.002607983 -0.001612310 -0.007652740 0.000706893 0.000700437 -0.002671414 0.006669035 0.001680466 0.001490168 0.005776779 0.000884879 0.011644931 0.003323756 -0.000700114 0.002664086 -0.006672128 0.001613179 0.007651925 -0.000714996 -0.000886803 -0.011648929 -0.003309806 -0.001680341 -0.001496621 -0.005775428 -0.005541150 -0.007931180 0.001098429 0.005542213 0.007929254 -0.001107223 0.039215625 0.009647168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2280.44543648016 -2280.44602452923 -0.000588049075 -2280.44601111823 0.000013410996 -2280.44603068918 -0.000019570949 -2280.44597676069 0.000053928489 -2280.44597614846 0.000000612235 -2280.44597733701 -0.000001188549 -2280.44597769781 -0.000000360807 -2280.44597790152 -0.000000203709 -2280.44597790457 -0.000000003044 -2280.44597790488 -0.000000000310 -2280.44597790484 0.000000000035 -2280.44597790 12 2.272822634241e+03 -9.373511134085e+03 2.825332638887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V -88.105385 -88.105385 -88.039895 -88.039895 -14.063800 -14.063798 -14.013014 -14.012998 -10.007997 -10.007997 -9.958016 -9.958015 -9.945978 -9.945977 -9.945556 -9.945549 -9.941843 -9.941826 -9.937362 -9.937277 -7.707941 -7.707941 -7.641930 -7.641929 -5.731185 -5.731185 -5.725725 -5.725725 -5.717306 -5.717306 -5.665791 -5.665790 -5.657765 -5.657764 -5.653057 -5.653057 -0.911741 -0.911263 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0.31608 1.17434 0.81415 0.73332 0.62891 0.79642 0.92075 0.91200 0.03173 0.14273 0.19736 1.17434 0.81415 0.73334 0.62864 0.79650 0.92093 0.91167 0.03183 0.14291 0.19722 1.17432 0.81419 0.73201 0.62609 0.87720 0.85734 0.90298 0.05716 0.11291 0.17184 1.17433 0.81420 0.73306 0.62325 0.85847 0.84551 0.93045 0.06840 0.10990 0.19431 1.17432 0.81419 0.73199 0.62612 0.87716 0.85688 0.90351 0.05696 0.11243 0.17205 1.17433 0.81420 0.73305 0.62321 0.85856 0.84569 0.93018 0.06834 0.11006 0.19406 1.17430 0.81415 0.73299 0.65391 0.85834 0.83368 0.95232 0.06042 0.10372 0.21081 1.17430 0.81414 0.73381 0.64361 0.89593 0.83415 0.91277 0.07767 0.12097 0.16939 1.17430 0.81415 0.73298 0.65397 0.85847 0.83387 0.95202 0.06058 0.10388 0.21060 1.17430 0.81414 0.73381 0.64366 0.89583 0.83347 0.91355 0.07766 0.12048 0.16991 1.17465 0.81418 0.77545 0.64068 0.84709 0.88334 0.75911 0.19624 0.16330 0.27364 1.17465 0.81418 0.77545 0.64069 0.84708 0.88350 0.75896 0.19624 0.16315 0.27382 0.51015 0.28602 0.51786 0.27641 0.51016 0.28607 0.51785 0.27642 0.51592 0.27339 0.50866 0.28841 0.50953 0.28828 0.51450 0.26467 0.50865 0.28852 0.51593 0.27336 0.51450 0.26469 0.50952 0.28824 0.51203 0.24723 0.50995 0.25211 0.51074 0.25807 0.50337 0.24162 0.50996 0.25212 0.51204 0.24721 0.50337 0.24161 0.51074 0.25808 0.48729 0.34943 0.48729 0.34943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S S S N N N N 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 -0.012988 -0.012991 0.017547 0.017559 -0.084739 -0.084717 0.034241 0.034290 -0.351701 -0.351526 -0.326039 -0.351873 -0.325599 -0.351692 -0.394632 -0.376725 -0.394813 -0.376805 -0.527676 -0.527712 0.203836 0.205729 0.203774 0.205726 0.210688 0.202938 0.202198 0.220829 0.202830 0.210709 0.220811 0.202241 0.240732 0.237933 0.231189 0.255010 0.237919 0.240749 0.255016 0.231184 0.163276 0.163277 0.00000 1.32700134e-04 -9.28988489e-04 1.72494758e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -0.0024 0.0044 0.0050 -220.9521 -149.2984 -152.9598 -21.6118 0.4245 2.7077 -46.5487 25.1050 21.4436 -21.6118 0.4245 2.7077 0.1255 -1.0246 1.9391 -0.0368 -0.6518 1.3700 -0.1333 -0.4086 0.6259 0.1025 -26568.2462 -1490.2084 -437.0822 -1361.2800 -226.0440 97.3662 -98.4132 233.4600 -113.1941 -4346.3349 -3987.1291 -327.9902 118.5969 80.7565 20.1540 0 -2280.4459779 8.413E-9 1.202E-4 -34.6077836,18.6649687,15.9428149,-16.0678339,0.3156252,2.0130766 C01 [X(C12H22N4S4)] 0.0001327 -0.000929 0.0017249 @ 0.000079215 -0.000066290 -0.000008808 -0.000078955 0.000066188 0.000005618 -0.000198042 -0.000302077 0.000061669 0.000194682 0.000302427 -0.000067366 -0.000051047 -0.000209931 -0.000014701 0.000044177 0.000215604 0.000014795 0.000393261 -0.000281516 -0.000143139 -0.000395225 0.000279344 0.000139001 -0.000057196 0.000143102 0.000015589 0.000062729 -0.000146268 -0.000013504 0.000005579 0.000104183 -0.000011156 0.000138421 0.000017673 0.000079885 -0.000003141 -0.000111161 0.000014510 -0.000138165 -0.000018072 -0.000084605 -0.000077815 0.000221648 0.000005290 -0.000159787 -0.000109581 -0.000091581 0.000080073 -0.000215103 -0.000003551 0.000158186 0.000110690 0.000090003 -0.000041670 0.000500463 0.000012959 0.000046986 -0.000500909 0.000002732 -0.000010505 -0.000020803 0.000048171 -0.000078511 0.000030197 -0.000001360 0.000015027 0.000022545 -0.000050427 0.000071453 -0.000032051 0.000002317 -0.000029930 -0.000073765 -0.000023498 -0.000012002 -0.000004615 0.000010981 -0.000006643 0.000017676 0.000033976 0.000040473 0.000024327 0.000026016 0.000012223 0.000004390 -0.000012518 0.000033148 0.000074036 0.000026562 -0.000041123 -0.000024808 -0.000026160 0.000006277 -0.000018148 -0.000034441 -0.000053100 -0.000046523 -0.000002594 0.000002242 -0.000066296 -0.000029681 0.000046252 -0.000009200 0.000029272 -0.000006064 -0.000010763 0.000078769 -0.000002377 0.000066911 0.000028940 0.000050766 0.000047111 0.000001152 0.000005551 0.000010524 -0.000079049 -0.000045095 0.000009035 -0.000028865 -0.000061192 -0.000053719 -0.000017668 0.000060862 0.000053522 0.000016464 328.4151999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,5,6,7,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:11.3,12.3,18.1,20.1/rA:42SSS1S1NNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s7s11;s7s12;s8s13;s8s14;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000207034 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H22N4S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.4151999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,5,6,7,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:11.3,12.3,18.1,20.1/rA:42SSS1S1NNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s7s11;s7s12;s8s13;s8s14;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32382.inp" -scrdir="/scratch/" chk=000207034-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 000207034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 32 32 14 14 14 14 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 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000540 0.000185 0.098767 0.026251 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.775533e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1994.9098880530 276 616 276 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.4151999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,5,6,7,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:11.3,12.3,18.1,20.1/rA:42SSS1S1NNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s7s11;s7s12;s8s13;s8s14;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.790440 0.000000 3.102101 13.735112 0.000000 13.734453 3.102119 14.365170 0.000000 5.235813 8.660117 5.312146 9.070212 0.000000 8.658716 5.235733 9.070397 5.312206 3.823761 0.000000 2.722109 11.542541 2.746192 11.881050 2.895025 6.667416 0.000000 11.540578 2.722094 11.881673 2.746189 6.668013 2.895105 9.542456 0.000000 6.508404 7.342551 6.584100 7.811821 1.484273 2.510410 4.315306 5.301112 0.000000 7.344153 6.508089 7.811869 6.583732 2.510087 1.484263 5.301093 4.315198 1.545194 0.000000 4.187863 9.618305 5.063612 9.617505 1.482930 4.479698 2.482941 7.369850 2.479338 3.164663 0.000000 5.044269 9.438995 4.297343 10.205716 1.485291 4.954934 2.480635 7.670114 2.474774 3.809061 2.433004 0.000000 9.618497 4.187722 9.618055 5.063683 4.481235 1.482964 7.371550 2.482996 3.162911 2.479462 5.470484 5.337600 0.000000 9.438135 5.044098 10.205460 4.297301 4.953934 1.485314 7.668446 2.480563 3.809874 2.474456 5.336756 6.235694 2.433073 0.000000 3.035527 10.922888 4.147714 10.925859 2.486375 5.876238 1.483510 8.759542 3.831481 4.463924 1.542446 2.891263 6.782990 6.669060 0.000000 4.153559 10.760341 3.158129 11.450553 2.487296 6.248208 1.485878 9.013937 3.826757 4.945464 2.894014 1.538979 6.672315 7.414476 2.463444 0.000000 10.920643 3.035513 10.927004 4.147693 5.877851 2.486425 8.760696 1.483483 4.463421 3.831613 6.780959 6.671730 1.542444 2.891165 8.174497 8.080146 0.000000 10.757099 4.153550 11.450878 3.158173 6.247778 2.487406 9.012176 1.485865 4.946751 3.826636 6.669558 7.416202 2.894092 1.538968 8.076178 8.707897 2.463359 0.000000 1.866955 12.827896 1.707999 13.160426 4.185756 7.919975 1.368950 10.797773 5.538209 6.592971 3.620635 3.583415 8.648794 8.918170 2.543307 2.494804 9.994234 10.228178 0.000000 12.826958 1.866958 13.160825 1.707998 7.920506 4.185770 10.798101 1.368946 6.592468 5.537916 8.647953 8.919070 3.620631 3.583302 9.994070 10.229577 2.543293 2.494820 12.078099 0.000000 6.528384 7.563605 6.729034 7.917682 2.173976 2.714374 4.632486 5.370566 1.116704 2.176452 2.689105 2.941263 3.534305 3.948608 4.173532 4.340612 4.555058 4.885670 5.701301 6.723515 0.000000 7.190519 6.939330 6.807875 7.849328 2.098577 2.772553 4.792963 5.229087 1.106211 2.177256 3.390151 2.532319 2.870636 4.220115 4.580549 3.977621 4.149231 5.185330 5.993362 6.465268 1.786026 0.000000 7.570412 6.528245 7.919488 6.726867 2.716884 2.173986 5.374221 4.631833 2.176482 1.116716 3.541696 3.947771 2.690834 2.938874 4.561670 4.885771 4.174610 4.338967 6.727451 5.700171 3.095232 2.522803 0.000000 6.938623 7.191260 7.847090 6.808970 2.768841 2.098458 5.225446 4.793470 2.177076 1.106214 2.869868 4.217216 3.390643 2.533151 4.145210 5.180210 4.580642 3.977906 6.462999 5.994168 2.525111 3.088670 1.785992 0.000000 4.789932 9.279815 6.066313 8.963107 2.125678 4.092584 3.423604 6.910622 2.694325 2.812185 1.104449 3.393772 5.264360 4.677953 2.159856 3.884664 6.534100 6.063028 4.527997 8.148321 2.902865 3.744101 3.217926 2.172180 0.000000 4.046295 9.956074 4.966285 9.947736 2.163028 4.802844 2.780590 7.630127 2.811253 3.707368 1.119510 2.737697 5.842458 5.691948 2.180491 3.328175 7.004473 6.875302 3.616785 8.960126 2.566278 3.694821 4.321426 3.401236 1.796181 0.000000 4.973298 9.775753 4.132447 10.552023 2.169068 5.276900 2.779414 7.940059 2.811793 4.304127 2.744139 1.118562 5.714374 6.590818 3.329720 2.175276 6.896089 7.644595 3.577616 9.239823 2.849263 2.882196 4.681387 4.657668 3.759681 2.573118 0.000000 6.062612 8.939986 4.943533 10.015756 2.118288 4.939945 3.424550 7.442896 2.674007 3.950457 3.387604 1.105305 5.006708 6.307852 3.879429 2.160177 6.321950 7.405460 4.483459 8.627037 3.291639 2.262532 3.939246 4.604469 4.223618 3.749747 1.798326 0.000000 9.959563 4.046056 9.947539 4.966526 4.804101 2.163091 7.632725 2.780766 3.704184 2.811072 5.845370 5.690110 1.119517 2.737994 7.009551 6.876451 2.180506 3.328477 8.961975 3.616855 4.314200 3.397072 2.567257 3.696343 5.586896 6.393985 6.246950 5.285085 0.000000 9.279733 4.789761 8.964270 6.066317 4.095412 2.125702 6.913575 3.423553 2.809840 2.694873 5.264081 4.680038 1.104444 3.393819 6.537272 6.068291 2.159741 3.884606 8.149719 4.527931 3.207461 2.173010 2.906662 3.744202 5.285586 5.581619 5.004946 4.209515 1.796223 0.000000 8.937786 6.062479 10.015252 4.943512 4.937938 2.118286 7.439525 3.424499 3.952471 2.673677 5.004670 6.307994 3.387651 1.105306 6.316321 7.402247 3.879336 2.160172 8.625090 4.483379 3.943681 4.608533 3.288577 2.262841 4.204681 5.288430 6.602861 6.568049 3.750017 4.223630 0.000000 9.778282 4.973021 10.551204 4.132309 5.275785 2.169061 7.939300 2.779303 4.303612 2.811210 5.716558 6.588679 2.744278 1.118565 6.896460 7.641482 3.329653 2.175252 9.239981 3.577399 4.681443 4.657074 2.845859 2.884207 5.008431 6.251634 7.104084 6.598614 2.573531 3.759897 1.798309 0.000000 2.422961 11.674275 4.384597 11.445409 3.435696 6.523021 2.134539 9.381284 4.643664 5.166674 2.176612 3.881943 7.569119 7.170326 1.100699 3.419047 8.901678 8.557965 2.677433 10.621637 4.814523 5.494147 5.357723 4.650816 2.497190 2.478784 4.132499 4.918632 7.835704 7.402783 6.663338 7.431753 0.000000 3.720123 10.809557 4.718046 10.790800 2.752306 5.938510 2.113402 8.752172 4.099701 4.463490 2.176139 3.299062 6.767521 6.638348 1.107337 2.732223 8.230833 8.120794 3.211025 9.908487 4.676221 4.787713 4.299295 4.166563 2.470047 3.095188 4.010876 4.093778 6.815892 6.592213 6.347415 6.684037 1.792267 0.000000 4.697411 10.646021 3.846948 11.340977 2.756797 6.321407 2.112416 9.018764 4.099557 4.962130 3.302821 2.177356 6.658652 7.410942 2.730846 1.107396 8.139736 8.770708 3.167888 10.157577 4.833941 4.202451 4.655340 5.226622 4.102520 4.011028 3.093549 2.471551 6.680243 6.119326 7.460452 7.474809 3.737470 2.531024 0.000000 4.401200 11.444198 2.553110 12.324008 3.449256 7.116168 2.107560 9.814799 4.655942 5.893224 3.879155 2.193595 7.426428 8.357157 3.400005 1.101566 8.781209 9.588143 2.553358 11.029882 5.077235 4.640793 5.851382 6.198653 4.918712 4.120610 2.481980 2.539033 7.660097 6.710114 8.386211 8.617749 4.226962 3.726490 1.801844 0.000000 10.804311 3.720227 10.792601 4.717999 5.940311 2.752391 8.752596 2.113364 4.464281 4.100069 6.763031 6.643235 2.176122 3.298926 8.228372 8.126127 1.107336 2.732055 9.907758 3.211045 4.293154 4.174291 4.677758 4.787052 6.584968 6.808037 6.685917 6.357356 3.095183 2.469822 4.093637 4.010777 8.907081 8.431054 8.333621 8.771217 0.000000 11.673081 2.422944 11.446675 4.384596 6.525195 3.435709 9.383622 2.134518 5.165267 4.643765 7.567978 7.172667 2.176563 3.881862 8.903604 8.562972 1.100696 3.418982 10.622562 2.677428 5.349401 4.652999 4.816077 5.494444 7.401326 7.830157 7.429508 6.668553 2.478688 2.497061 4.918550 4.132456 9.701271 8.912738 8.568201 9.189938 1.792266 0.000000 11.441413 4.401248 12.323963 2.553203 7.115226 3.449328 9.812491 2.107565 5.894487 4.655656 7.424185 8.358142 3.879254 2.193564 8.776887 9.586886 3.399947 1.101566 11.028286 2.553413 5.852430 6.203037 5.074739 4.641368 6.705616 7.660603 8.621059 8.387960 4.120975 4.918697 2.538988 2.481925 9.185118 8.764520 9.601552 10.509057 3.726336 4.226940 0.000000 10.639702 4.697461 11.341867 3.847026 6.321109 2.756957 9.016204 2.112420 4.964606 4.099694 6.653386 7.414591 3.302844 2.177382 8.133206 8.771864 2.730725 1.107396 10.155239 3.167958 4.656201 5.234680 4.832955 4.201918 6.109666 6.676498 7.480074 7.467243 4.011241 4.102329 2.471609 3.093557 8.559248 8.325787 8.971960 9.604859 2.530792 3.737345 1.801843 0.000000 1.379808 14.909440 2.791161 14.983277 6.305966 9.831147 3.614052 12.710725 7.574405 8.541324 5.391312 5.857571 10.724299 10.688537 4.278915 4.864125 12.007972 11.972580 2.369347 14.015333 7.547799 8.155334 8.774663 8.207653 6.088628 5.144317 5.657467 6.804254 11.095934 10.295940 10.216607 11.062138 3.784466 4.945110 5.468824 4.807919 11.838413 12.721249 12.696361 11.806785 0.000000 14.909979 1.379809 14.983614 2.791210 9.832138 6.305878 12.712342 3.614057 8.539769 7.573953 10.724505 10.688760 5.391174 5.857397 12.010131 11.974798 4.278908 4.864160 14.016192 2.369367 8.768761 8.207969 7.546915 8.156273 10.296630 11.093604 11.059740 10.217496 5.144089 6.088467 6.804128 5.657130 12.722838 11.842962 11.811402 12.698050 4.945232 3.784453 4.808019 5.468959 16.069548 0.000000 C12H22N4S4 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 0 328.4151999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,5,6,7,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:11.3,12.3,18.1,20.1/rA:42SSS1S1NNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s7s11;s7s12;s8s13;s8s14;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8557182 0.0554122 0.0528318 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= 16290 NPrTT= 77510 LenC2= 12340 LenP2D= 37100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.24D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 237 237 240 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2280.24012769875 -2280.31069682783 -0.070569129080 -2280.38217396898 -0.071477141148 -2280.36546014600 0.016713822977 -2280.42384729228 -0.058387146279 -2280.44565628166 -0.021808989378 -2280.44599282354 -0.000336541877 -2280.44604016774 -0.000047344201 -2280.44604758474 -0.000007417005 -2280.44603739873 0.000010186017 -2280.44603795484 -0.000000556116 -2280.44603777553 0.000000179307 -2280.44603800640 -0.000000230866 -2280.44603803186 -0.000000025460 -2280.44603803245 -0.000000000589 -2280.44603803257 -0.000000000120 -2280.44603803263 -0.000000000064 -2280.44603803 17 2.272822533449e+03 -9.373511446060e+03 2.825332986525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271989. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.76D+02 8.77D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.94D+02 2.69D+00. 126 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.36D-01 7.56D-02. 126 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 5.93D-04 1.83D-03. 73 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 9.66D-08 1.77D-05. 8 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 6.71D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.27D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 587 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.408 -10.723 231.991 -28.975 2.913 135.163 486.921 -73.227 497.499 -82.219 22.488 241.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3769.200S Thu Nov 9 15:07:40 2017 -88.10538 -88.10538 -88.03989 -88.03989 -14.06380 -14.06379 -14.01301 -14.01299 -10.00799 -10.00799 -9.95802 -9.95802 -9.94597 -9.94597 -9.94556 -9.94555 -9.94184 -9.94182 -9.93737 -9.93729 -7.70794 -7.70794 -7.64192 -7.64192 -5.73118 -5.73118 -5.72572 -5.72572 -5.71730 -5.71730 -5.66578 -5.66578 -5.65776 -5.65776 -5.65305 -5.65305 -0.91174 -0.91126 -0.86424 -0.85357 -0.74892 -0.74342 -0.72513 -0.72477 -0.70289 -0.67437 -0.66022 -0.64948 -0.62919 -0.60767 -0.60453 -0.58205 -0.55922 -0.54529 -0.50843 -0.50278 -0.45942 -0.45934 -0.45887 -0.44486 -0.44433 -0.43763 -0.43655 -0.42993 -0.41621 -0.41042 -0.40343 -0.39387 -0.38986 -0.38150 -0.37528 -0.36562 -0.35758 -0.35286 -0.33917 -0.33893 -0.33671 -0.33628 -0.33587 -0.33083 -0.31987 -0.31446 -0.30931 -0.30617 -0.30193 -0.22933 -0.22880 -0.19892 -0.19849 -0.18927 -0.18790 -0.18388 -0.18332 -0.06005 -0.05992 -0.02769 -0.02756 0.01349 0.01481 0.05143 0.05312 0.06247 0.06554 0.06694 0.07201 0.07298 0.08881 0.09529 0.09595 0.10442 0.10888 0.10946 0.11238 0.12204 0.12562 0.13107 0.13819 0.13974 0.14649 0.15607 0.15868 0.15886 0.16236 0.16879 0.16925 0.18088 0.18372 0.18516 0.18687 0.18911 0.19590 0.19722 0.20521 0.20997 0.22140 0.22407 0.23263 0.23857 0.24397 0.24911 0.27075 0.27584 0.29596 0.29834 0.31136 0.31961 0.32509 0.32565 0.32575 0.33528 0.33811 0.34253 0.34317 0.35564 0.36113 0.36799 0.39188 0.39577 0.39869 0.41331 0.41354 0.42081 0.42808 0.43678 0.44352 0.44472 0.45683 0.46582 0.48142 0.48219 0.49170 0.49356 0.52024 0.52149 0.54353 0.54478 0.56035 0.56688 0.57481 0.58432 0.59883 0.60467 0.60870 0.62374 0.62484 0.62631 0.65226 0.66412 0.67469 0.71041 0.73676 0.73925 0.74620 0.76438 0.78222 0.78252 0.81396 0.82150 0.83180 0.83886 0.84638 0.86782 0.89057 0.89777 0.89919 0.90984 0.92366 0.94232 0.95710 0.95819 0.97510 0.97902 0.99416 1.01099 1.02416 1.03481 1.03534 1.05052 1.06199 1.09367 1.10971 1.11008 1.11975 1.13149 1.13991 1.14575 1.16551 1.16604 1.19060 1.19492 1.23521 1.27710 1.29758 1.34853 1.41045 1.41083 1.48254 1.48699 1.50504 1.57280 5.08719 5.08723 5.10809 5.10831 5.14058 5.14078 5.16986 5.17005 5.19244 5.19278 5.20208 5.20287 7.29247 7.29341 7.42374 7.42387 22.38474 22.38688 22.46270 22.48845 22.54673 22.54751 22.55700 22.58504 22.59979 22.64359 22.64835 22.65220 31.44587 31.44668 31.51987 31.52317 191.51960 191.52070 191.66878 191.66891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S S S N N N N 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 -0.012956 -0.012978 0.017535 0.017539 -0.084964 -0.084908 0.034175 0.034227 -0.351693 -0.351543 -0.325513 -0.352034 -0.325078 -0.351836 -0.394927 -0.376318 -0.395101 -0.376430 -0.527713 -0.527706 0.203896 0.205689 0.203836 0.205691 0.210584 0.202844 0.202254 0.220822 0.202723 0.210605 0.220801 0.202289 0.240733 0.238030 0.231085 0.254970 0.238009 0.240750 0.254980 0.231081 0.163275 0.163275 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 S S N N N N C C C C C C C C C C C C 0.150319 0.150297 0.017535 0.017539 -0.084964 -0.084908 0.034175 0.034227 0.057892 0.057983 0.087916 0.071042 0.088250 0.071254 0.083835 0.109737 0.083658 0.109631 -0.527713 -0.527706 0.00000 -9.96907315e-05 -5.62953300e-04 -1.85960643e-03 3.26407511e+02 -1.07228594e+01 2.31990973e+02 -2.89750342e+01 2.91308624e+00 1.35162693e+02 -11.8541 -8.2427 -4.2426 -0.0031 -0.0027 -0.0022 6.9765 12.1235 24.8184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.7941 12.1220 24.7596 28.4435 55.7649 56.5645 64.8171 67.3020 93.0006 152.4544 165.2369 188.4494 212.5696 256.0309 257.8741 263.7503 277.5022 303.5359 310.0329 314.2906 324.1014 331.3547 355.8987 372.1560 390.7866 403.8306 407.6929 429.9929 440.1362 463.5442 471.8158 523.2932 525.9515 526.6969 562.5449 621.1636 623.9402 743.2081 774.6436 780.6191 797.2645 799.6396 829.8173 830.0584 861.3800 863.8834 926.1431 928.0393 976.6515 987.3960 996.1721 1003.2633 1040.1812 1040.9879 1042.8139 1045.3696 1062.6373 1071.0857 1090.3144 1102.6146 1124.4376 1138.2039 1138.5332 1146.4036 1165.6854 1194.9644 1195.4854 1212.3377 1238.7019 1243.9144 1244.1595 1267.9129 1275.8794 1289.5417 1295.2658 1300.2409 1322.8812 1334.0831 1335.8505 1339.8276 1351.7046 1357.2749 1357.8649 1373.2555 1381.1789 1400.1927 1439.7355 1441.0888 1451.3914 1451.4533 1453.8766 1456.8356 1465.0175 1465.7487 1473.9605 1479.7366 1480.0245 1482.5720 2476.7547 2476.8012 2864.3042 2864.4957 2875.8236 2875.8753 2891.2180 2904.6653 2993.7850 2993.8128 2997.5853 2997.6678 3013.9930 3033.1534 3039.2552 3041.1932 3048.4463 3049.4640 3088.0575 3088.0617 3097.3058 3097.3782 5.4552 7.9373 7.1462 7.4149 5.5075 5.9762 4.6524 3.3424 5.0231 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