Gaussian 09 GINC-KIMIK2028 CBGUSER 000195101 EM64L-G09RevD.01 2-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 260.29319999999984 0 1 AuxInfo=1/0/N:15,16,17,18,9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSN2N2CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s5;s6;s7;s8s9;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21360.inp" -scrdir="/scratch/" chk=000195101.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 000195101 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 2 11 12 5 13 6 14 6 7 19 8 20 9 21 22 10 23 24 10 25 26 27 28 13 15 16 14 17 18 29 30 31 32 33 34 35 36 37 38 39 40 41 42 2.047 1.8574 1.8603 1.4818 1.2903 1.4776 1.2871 1.5719 1.543 1.1237 1.5444 1.1224 1.5331 1.1076 1.1067 1.5313 1.106 1.1107 1.5335 1.1103 1.1047 1.106 1.1065 1.512 1.519 1.5192 1.5164 1.513 1.5234 1.1057 1.1028 1.0996 1.0962 1.1033 1.0981 1.0992 1.0982 1.0958 1.0998 1.103 1.0996 1.0997 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 2 1 5 6 3 3 3 6 6 7 4 4 4 5 5 8 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 1 1 1 13 13 15 2 2 2 14 14 17 3 3 11 4 4 12 11 11 11 31 31 32 11 11 11 34 34 35 12 12 12 37 37 38 12 12 12 40 40 41 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 11 12 13 14 6 7 19 7 19 19 5 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 15 16 15 16 16 14 17 18 17 18 18 11 29 29 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.8227 109.6954 118.652 122.6974 108.7115 109.5207 112.5786 110.7697 107.7017 107.5556 114.2946 105.82 109.0804 111.3703 107.201 108.9862 112.7133 109.287 108.8498 109.4668 109.9235 106.4001 111.0219 109.6646 109.0962 110.8766 110.1215 105.9202 111.2095 109.0679 110.0276 109.45 110.4244 106.5391 110.523 110.4167 109.6403 110.2993 109.9074 105.9541 105.2357 102.923 109.0516 115.0785 111.2524 112.5327 104.8135 109.4022 102.8084 115.1846 110.8865 112.6862 121.0178 125.9073 113.0395 119.9375 126.6903 113.3484 110.5016 112.8349 111.8508 107.6109 105.5964 108.0963 112.9136 111.7231 111.0985 106.5451 107.292 106.9318 112.597 110.974 111.8784 107.9532 107.7569 105.326 110.3738 111.9217 113.3184 106.604 107.1353 107.1372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 11 2 2 2 1 1 1 13 13 13 5 5 14 14 14 6 6 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 4 4 4 5 5 5 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 15 15 16 16 1 1 1 13 13 13 16 16 16 1 1 1 13 13 13 15 15 15 2 2 17 17 18 18 2 2 2 14 14 14 18 18 18 2 2 2 14 14 14 17 17 17 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 11 11 11 12 12 12 5 5 5 13 13 6 6 6 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 13 15 16 14 17 18 6 7 19 11 29 5 8 20 12 30 4 8 20 4 8 20 4 8 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 3 29 3 29 3 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 30 4 30 4 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 101.571 -48.9779 -169.8558 70.4619 -67.2864 56.7564 176.7175 -100.931 137.9168 18.3123 170.4824 -7.1963 38.8059 161.7244 -81.1582 -172.8705 5.2323 51.6359 -68.2201 172.646 172.0185 52.1625 -66.9714 -70.6152 169.5288 50.3949 67.8641 -54.0901 -169.9105 -52.0355 -173.9897 70.1899 -169.4914 68.5545 -47.2659 179.3591 56.4886 -59.1039 -55.8857 -178.7562 65.6513 62.1783 -60.6922 -176.2847 55.199 -65.6014 177.8742 177.0516 56.2511 -60.2732 -66.4199 172.7797 56.2553 58.4086 -63.9086 179.7161 -179.4231 58.2597 -58.1156 -62.5262 175.1566 58.7813 -57.647 64.739 -178.7961 62.9284 -174.6855 -58.2206 179.9068 -57.7072 58.7577 -98.935 79.0219 13.6078 -168.4352 143.1004 -38.9426 179.1569 -60.3172 61.8214 65.2619 -174.2122 -52.0736 -63.5993 56.9265 179.0652 -61.233 58.8469 178.1708 54.4007 174.4806 -66.1955 -174.7755 -54.6956 64.6283 118.4641 -59.8789 -1.8057 179.8513 -131.2711 50.3859 56.237 177.3756 -65.3037 173.9575 -64.904 52.4167 -57.4649 63.6737 -179.0056 177.3692 -64.0734 57.2151 65.8142 -175.6284 -54.3398 -64.9672 53.5902 174.8788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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= 13530 NPrTT= 65428 LenC2= 12348 LenP2D= 38395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.34D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00471 0.00473 0.00512 0.00532 0.00575 0.00589 0.00606 0.00636 0.01097 0.01406 0.01543 0.02067 0.02161 0.02833 0.03690 0.03800 0.03992 0.04098 0.04190 0.04497 0.04627 0.04804 0.04840 0.04989 0.05377 0.05489 0.05575 0.05596 0.05635 0.05647 0.05721 0.05746 0.05802 0.05883 0.05899 0.05913 0.06233 0.06686 0.07188 0.07896 0.07972 0.08032 0.08185 0.08209 0.08363 0.08413 0.09175 0.09853 0.11022 0.11634 0.12091 0.13216 0.13497 0.14883 0.15623 0.15891 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16059 0.16085 0.16243 0.16630 0.17727 0.18313 0.18470 0.19983 0.21214 0.22066 0.23139 0.23791 0.25007 0.26957 0.27410 0.27710 0.28535 0.28780 0.28990 0.29701 0.30058 0.30288 0.30473 0.31016 0.31264 0.31496 0.31759 0.32532 0.32571 0.32859 0.32957 0.32991 0.33015 0.33027 0.33069 0.33178 0.33332 0.33368 0.33424 0.33707 0.33722 0.33725 0.33744 0.33770 0.33888 0.33923 0.33991 0.34107 0.34150 0.34804 0.36579 0.66561 0.71123 RFO step: Lambda=-1.60634060D-06. 1 2 3 0.00193812 0.00000287 0.00000000 0.00000245 0.00000181 0.00000181 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 A81 A82 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 D118 D119 4.27272 3.74525 3.75086 2.79597 2.45615 2.81998 2.45309 2.98193 2.92613 2.11329 2.91805 2.10551 2.91858 2.09134 2.09760 2.91988 2.08970 2.08911 2.92238 2.09092 2.09201 2.09968 2.09164 2.85053 2.90549 2.90617 2.86105 2.89112 2.92146 2.10278 2.10479 2.08968 2.08775 2.08125 2.08807 2.08497 2.09330 2.08559 2.08971 2.08233 2.09044 2.08645 2.08905 1.84131 1.83042 2.03529 2.11372 1.89082 1.93525 1.93815 1.92341 1.88051 1.89506 1.97965 1.88381 1.90816 1.95048 1.83998 1.90019 1.96362 1.89895 1.88725 1.93188 1.91011 1.86910 1.95504 1.89203 1.88336 1.93959 1.92061 1.87032 1.93268 1.89967 1.91562 1.90753 1.92976 1.87747 1.93532 1.91479 1.91632 1.90909 1.92505 1.86185 1.84431 1.79161 1.88980 1.99337 1.94542 1.98401 1.85051 1.91405 1.76820 1.99426 1.94098 1.97736 2.16372 2.13577 1.98290 2.12338 2.17170 1.98769 1.90133 1.93860 1.93711 1.89084 1.87951 1.91485 1.94008 1.93194 1.91795 1.88815 1.89002 1.89448 1.92792 1.91107 1.93209 1.90722 1.91257 1.87200 1.90312 1.93437 1.95535 1.88726 1.88784 1.89414 1.77149 -0.85583 -2.94966 1.23039 -1.23254 0.92865 3.02277 -1.77562 2.39479 0.28626 2.98789 -0.10798 0.86525 3.03620 -1.18256 -3.06374 0.04455 0.93434 -1.20003 3.02151 3.05441 0.92005 -1.14159 -1.16389 2.98492 0.92328 1.14461 -1.00263 -3.02700 -0.94881 -3.09606 1.16275 -3.00474 1.13120 -0.89317 -3.13455 1.00222 -1.01788 -0.94619 -3.09261 1.17048 1.07911 -1.06731 -3.08741 0.99104 -1.10622 3.12647 3.11973 1.02247 -1.02803 -1.10738 3.07855 1.02805 0.97529 -1.13537 3.10699 3.09456 0.98391 -1.05692 -1.11977 3.05276 1.01194 -0.98413 1.12989 -3.11074 1.10844 -3.06073 -1.01817 -3.11128 -0.99726 1.04530 -1.79071 1.30875 0.16509 -3.01864 2.44333 -0.74040 -3.08292 -1.00157 1.13373 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0.00021 0.00027 0.00027 0.00014 0.00020 0.00020 -0.00032 -0.00050 -0.00035 -0.00015 -0.00032 -0.00017 -0.00014 -0.00031 -0.00016 -0.00046 -0.00360 -0.00019 -0.00333 -0.00093 -0.00407 0.00228 0.00209 0.00211 0.00204 0.00185 0.00187 0.00315 0.00296 0.00297 0.00040 0.00043 0.00029 0.00059 0.00063 0.00048 -0.00029 -0.00025 -0.00040 -0.00468 -0.00550 -0.00477 -0.00558 -0.00455 -0.00536 0.00195 0.00208 0.00195 0.00238 0.00251 0.00238 0.00208 0.00220 0.00208 0.00094 0.00075 0.00085 0.00041 0.00022 0.00033 0.00080 0.00061 0.00072 -0.00270 -0.00045 -0.00064 0.00034 0.00007 0.00000 0.00003 0.00019 -0.00032 -0.00018 -0.00050 0.00006 0.00011 0.00004 0.00001 -0.00005 0.00005 0.00010 0.00005 0.00011 0.00000 0.00017 -0.00005 0.00020 -0.00008 -0.00015 0.00043 0.00014 -0.00018 0.00011 0.00019 0.00011 0.00023 0.00005 0.00019 0.00023 0.00014 0.00026 0.00004 0.00007 0.00016 0.00020 0.00020 0.00119 0.00006 -0.00003 -0.00043 0.00060 -0.00007 -0.00011 -0.00012 -0.00039 0.00009 -0.00102 0.00054 0.00088 0.00000 -0.00040 0.00004 -0.00051 -0.00051 0.00032 0.00010 0.00044 0.00019 -0.00019 0.00007 -0.00012 0.00025 0.00001 -0.00003 0.00026 0.00001 -0.00029 -0.00002 0.00001 0.00003 -0.00009 -0.00024 0.00012 0.00000 0.00016 0.00006 0.00054 0.00038 0.00069 -0.00043 -0.00090 -0.00001 0.00067 0.00012 0.00007 -0.00045 -0.00026 -0.00001 0.00070 -0.00047 -0.00036 0.00047 -0.00057 0.00014 0.00014 0.00004 0.00023 -0.00024 0.00001 -0.00019 0.00031 -0.00012 -0.00013 -0.00009 -0.00001 0.00005 0.00002 0.00012 0.00019 0.00005 -0.00016 -0.00022 0.00003 0.00016 0.00016 -0.00020 -0.00003 -0.00014 0.00000 -0.00035 -0.00027 -0.00077 0.00180 0.00175 0.00182 0.00048 0.00029 0.00031 -0.00355 -0.00003 0.00244 0.00213 0.00298 -0.00165 -0.00039 0.00064 0.00069 0.00088 0.00085 0.00091 0.00109 0.00066 0.00071 0.00090 0.00015 0.00072 0.00060 -0.00047 0.00010 -0.00003 0.00002 0.00059 0.00047 0.00049 0.00025 0.00031 -0.00042 -0.00067 -0.00061 -0.00088 -0.00113 -0.00107 0.00022 0.00007 0.00020 -0.00072 -0.00086 -0.00074 -0.00016 -0.00030 -0.00018 -0.00011 0.00010 0.00011 0.00003 0.00024 0.00025 0.00015 0.00037 0.00037 0.00001 -0.00035 -0.00018 0.00018 -0.00018 -0.00002 0.00021 -0.00015 0.00001 0.00001 -0.00324 0.00058 -0.00268 -0.00065 -0.00391 0.00160 0.00142 0.00136 0.00093 0.00075 0.00070 0.00264 0.00246 0.00240 0.00033 0.00034 0.00023 0.00089 0.00089 0.00079 -0.00055 -0.00055 -0.00065 -0.00332 -0.00445 -0.00366 -0.00479 -0.00301 -0.00414 0.00128 0.00142 0.00134 0.00192 0.00206 0.00198 0.00113 0.00127 0.00119 0.00005 -0.00008 -0.00003 -0.00065 -0.00077 -0.00073 0.00023 0.00010 0.00014 4.27002 3.74480 3.75022 2.79631 2.45622 2.81998 2.45313 2.98213 2.92580 2.11311 2.91755 2.10556 2.91870 2.09138 2.09761 2.91983 2.08974 2.08921 2.92243 2.09103 2.09202 2.09985 2.09159 2.85073 2.90541 2.90601 2.86148 2.89125 2.92128 2.10289 2.10498 2.08979 2.08798 2.08130 2.08826 2.08521 2.09344 2.08586 2.08975 2.08239 2.09060 2.08665 2.08925 1.84250 1.83049 2.03526 2.11330 1.89142 1.93517 1.93804 1.92329 1.88012 1.89515 1.97862 1.88435 1.90904 1.95048 1.83958 1.90023 1.96311 1.89844 1.88757 1.93199 1.91056 1.86929 1.95485 1.89210 1.88324 1.93985 1.92061 1.87029 1.93294 1.89969 1.91533 1.90751 1.92977 1.87750 1.93523 1.91454 1.91644 1.90909 1.92521 1.86190 1.84484 1.79198 1.89049 1.99293 1.94452 1.98400 1.85118 1.91418 1.76827 1.99381 1.94072 1.97735 2.16442 2.13529 1.98254 2.12384 2.17113 1.98782 1.90147 1.93864 1.93734 1.89060 1.87952 1.91467 1.94039 1.93182 1.91782 1.88806 1.89001 1.89453 1.92794 1.91119 1.93228 1.90726 1.91241 1.87178 1.90315 1.93453 1.95551 1.88707 1.88781 1.89400 1.77149 -0.85618 -2.94992 1.22963 -1.23073 0.93040 3.02459 -1.77514 2.39508 0.28656 2.98434 -0.10801 0.86768 3.03833 -1.17957 -3.06539 0.04416 0.93497 -1.19934 3.02239 3.05527 0.92095 -1.14050 -1.16324 2.98563 0.92418 1.14476 -1.00191 -3.02641 -0.94929 -3.09596 1.16273 -3.00472 1.13179 -0.89270 -3.13405 1.00246 -1.01757 -0.94661 -3.09328 1.16987 1.07823 -1.06844 -3.08848 0.99126 -1.10615 3.12666 3.11901 1.02161 -1.02877 -1.10753 3.07825 1.02787 0.97518 -1.13526 3.10710 3.09459 0.98415 -1.05667 -1.11962 3.05313 1.01231 -0.98412 1.12954 -3.11092 1.10861 -3.06091 -1.01819 -3.11108 -0.99742 1.04531 -1.79069 1.30551 0.16567 -3.02132 2.44268 -0.74431 -3.08133 -1.00015 1.13510 1.21400 -2.98801 -0.85276 -1.04341 1.03776 -3.11017 -1.07657 1.02231 3.11455 0.94541 3.04430 -1.14665 -3.05614 -0.95725 1.13498 1.96933 -1.14335 -0.14115 3.02936 -2.40607 0.76444 1.02521 3.12654 -1.09638 3.10037 -1.08148 0.97878 -0.93624 1.16510 -3.05782 -3.11483 -1.03943 1.07911 1.20748 -3.00032 -0.88177 -1.06608 1.00931 3.12786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000050 0.006591 0.001938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.898124e-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 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 2 11 12 5 13 6 14 6 7 19 8 20 9 21 22 10 23 24 10 25 26 27 28 13 15 16 14 17 18 29 30 31 32 33 34 35 36 37 38 39 40 41 42 2.261 1.9819 1.9849 1.4796 1.2997 1.4923 1.2981 1.578 1.5484 1.1183 1.5442 1.1142 1.5444 1.1067 1.11 1.5451 1.1058 1.1055 1.5465 1.1065 1.107 1.1111 1.1068 1.5084 1.5375 1.5379 1.514 1.5299 1.546 1.1127 1.1138 1.1058 1.1048 1.1013 1.105 1.1033 1.1077 1.1036 1.1058 1.1019 1.1062 1.1041 1.1055 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001 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 A81 A82 2 1 5 6 3 3 3 6 6 7 4 4 4 5 5 8 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 1 1 1 13 13 15 2 2 2 14 14 17 3 3 11 4 4 12 11 11 11 31 31 32 11 11 11 34 34 35 12 12 12 37 37 38 12 12 12 40 40 41 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 11 12 13 14 6 7 19 7 19 19 5 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 15 16 15 16 16 14 17 18 17 18 18 11 29 29 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 105.4996 104.8755 116.6134 121.1074 108.3359 110.8814 111.0479 110.2032 107.7455 108.5789 113.4253 107.9343 109.3296 111.7543 105.4229 108.8728 112.5074 108.8019 108.1314 110.6887 109.4414 107.0918 112.0155 108.4052 107.9084 111.1306 110.0426 107.1613 110.7346 108.8432 109.7571 109.2932 110.5672 107.5713 110.8857 109.7091 109.7969 109.3827 110.297 106.676 105.671 102.6515 108.2778 114.2115 111.4644 113.6753 106.0265 109.6672 101.3106 114.2628 111.2102 113.2946 123.9721 122.3704 113.6117 121.6604 124.429 113.8861 108.9379 111.0735 110.9881 108.3371 107.6881 109.713 111.1585 110.6921 109.8904 108.1832 108.2903 108.5455 110.4618 109.4964 110.7009 109.2754 109.582 107.2577 109.0407 110.8311 112.0332 108.1322 108.1654 108.5264 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 2 2 2 1 1 1 13 13 13 5 5 14 14 14 6 6 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 4 4 4 5 5 5 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 15 15 16 16 1 1 1 13 13 13 16 16 16 1 1 1 13 13 13 15 15 15 2 2 17 17 18 18 2 2 2 14 14 14 18 18 18 2 2 2 14 14 14 17 17 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 11 11 11 12 12 12 5 5 5 13 13 6 6 6 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 12 13 15 16 14 17 18 6 7 19 11 29 5 8 20 12 30 4 8 20 4 8 20 4 8 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 3 29 3 29 3 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 30 4 30 4 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 101.4991 -49.0352 -169.0028 70.4964 -70.6192 53.2079 173.1922 -101.7358 137.2113 16.4013 171.1937 -6.1871 49.575 173.9615 -67.7555 -175.5393 2.5523 53.5335 -68.7568 173.12 175.0051 52.7147 -65.4085 -66.6862 171.0234 52.9003 65.5816 -57.4467 -173.4346 -54.363 -177.3913 66.6209 -172.1586 64.8131 -51.1748 -179.5963 57.4228 -58.3202 -54.2126 -177.1935 67.0635 61.8284 -61.1525 -176.8955 56.7826 -63.3816 179.1334 178.7476 58.5834 -58.9016 -63.4479 176.3878 58.9028 55.8799 -65.0517 178.0177 177.3054 56.3738 -60.5568 -64.158 174.9104 57.9798 -56.3865 64.7378 -178.2321 63.5087 -175.3671 -58.3369 -178.2633 -57.1391 59.8911 -102.6 74.9857 9.459 -172.9553 139.9926 -42.4217 -176.6386 -57.3856 64.9581 69.5036 -171.2434 -48.8997 -59.9342 59.3188 -178.3375 -61.7017 58.5551 178.4372 54.1174 174.3742 -65.7437 -175.0719 -54.8151 65.0669 113.0242 -65.2543 -7.8774 173.8441 -137.6852 44.0363 58.667 179.0565 -62.8946 177.528 -62.0825 55.9664 -53.7068 66.6827 -175.2683 -178.4691 -59.5507 61.8307 69.2203 -171.8613 -50.48 -61.0948 57.8236 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.29319999999984 AuxInfo=1/0/N:15,16,17,18,9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSN2N2CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s5;s6;s7;s8s9;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.046997 0.000000 3.486026 4.211517 0.000000 3.894620 3.651095 2.913222 0.000000 4.610036 4.823819 1.481788 2.562220 0.000000 4.757249 4.801783 2.482099 1.477555 1.571852 0.000000 5.917933 6.332207 2.470743 3.896085 1.543009 2.563539 0.000000 5.225054 5.721897 3.058161 2.410925 2.573929 1.544408 2.965858 0.000000 6.295931 7.041012 3.062578 4.313665 2.560845 2.975150 1.533065 2.518556 0.000000 6.431610 7.036342 3.661214 3.789514 2.991499 2.535112 2.530431 1.531296 1.533529 0.000000 1.857410 3.177043 2.441658 4.221896 3.797582 4.535579 4.850295 5.067434 5.360524 5.921650 0.000000 3.196542 1.860342 4.272540 2.429812 4.388728 3.820001 5.912976 4.773824 6.545703 6.190292 4.255355 0.000000 2.685544 3.266524 1.290310 3.244196 2.386237 3.304924 3.561645 4.121178 4.336887 4.905203 1.511996 3.796449 0.000000 3.508974 2.683804 3.162965 1.287071 2.959221 2.427828 4.462931 3.628453 5.192464 4.912278 3.931241 1.516386 2.987922 0.000000 2.649416 4.445143 2.848678 4.914601 4.328943 5.021010 5.050729 5.109666 5.157965 5.781333 1.519026 5.351784 2.557456 4.972474 0.000000 2.756810 3.610777 3.629211 5.454958 4.846928 5.778769 5.823913 6.479369 6.531388 7.254136 1.519177 5.075991 2.501848 4.903278 2.526656 0.000000 3.472058 2.760465 4.943076 2.814290 5.160507 4.278293 6.596885 4.789764 6.913011 6.311361 4.888420 1.513012 4.671899 2.557587 5.665494 5.902446 0.000000 4.469613 2.652945 5.493097 3.558613 5.387235 4.839313 6.884870 5.963547 7.689129 7.315555 5.462808 1.523380 4.928601 2.503446 6.705295 6.011691 2.527413 0.000000 4.886048 4.689461 2.176435 2.891382 1.123656 2.192578 2.165507 3.517693 3.499567 3.944140 4.068898 4.289838 2.557053 2.855525 4.903475 4.844711 5.332469 5.018400 0.000000 5.741596 5.501258 3.429977 2.127756 2.184973 1.122446 2.833383 2.184730 3.374089 2.792793 5.526949 4.308450 4.193788 2.897507 6.097897 6.668202 4.835629 5.040240 2.423674 0.000000 6.113791 6.626686 2.666444 4.714539 2.176385 3.520145 1.107602 3.956577 2.169987 3.486143 4.758953 6.490070 3.572893 5.095178 4.915522 5.514803 7.282255 7.446156 2.544446 3.849365 0.000000 6.765559 6.922728 3.415704 4.267267 2.170036 2.873184 1.106686 3.416922 2.175165 2.830637 5.783446 6.311933 4.393976 4.803192 6.110522 6.686406 7.056576 7.102030 2.395237 2.691584 1.773051 0.000000 5.706806 6.061504 4.042738 2.617317 3.531651 2.181285 3.982450 1.105989 3.487879 2.185207 5.855333 4.858043 4.984872 3.901813 5.920121 7.294074 4.610591 5.967776 4.347293 2.517037 5.016212 4.267232 0.000000 4.531733 5.381116 2.755263 2.632293 2.851402 2.177415 3.362525 1.110669 2.788499 2.179132 4.418213 4.702481 3.759320 3.756105 4.246803 5.900355 4.586069 6.063346 3.887292 3.101230 4.162971 4.079158 1.769375 0.000000 5.771052 6.810505 2.768446 4.486114 2.846232 3.378160 2.166834 2.782112 1.110288 2.172181 4.769145 6.544180 4.010495 5.326070 4.312415 5.968771 6.829802 7.817026 3.878778 4.054271 2.470607 3.084820 3.788686 2.590714 0.000000 7.340921 8.110678 4.050801 5.373538 3.513065 3.983532 2.175006 3.482684 1.104698 2.180469 6.294124 7.625928 5.293781 6.243209 5.998814 7.379057 8.004553 8.728310 4.319111 4.203621 2.508707 2.489443 4.337981 3.795336 1.775222 0.000000 7.225137 7.583520 4.388995 4.135971 3.396258 2.818644 2.821951 2.179377 2.179848 1.105989 6.742310 6.559085 5.581869 5.218658 6.751342 8.016899 6.746985 7.514343 4.131964 2.615629 3.833047 2.673218 2.521331 3.098784 3.092689 2.510556 0.000000 6.969572 7.765655 4.443188 4.577784 4.003467 3.493852 3.489161 2.169857 2.175242 1.106519 6.532312 6.934141 5.693064 5.771509 6.165890 7.918956 6.855747 8.129968 5.008729 3.797885 4.322759 3.831504 2.508788 2.503919 2.495927 2.511502 1.766454 0.000000 3.077546 2.953097 2.135645 3.390278 2.683447 3.584180 3.954505 4.710252 4.998868 5.524468 2.194845 3.521869 1.105718 2.752410 3.517393 2.650662 4.689785 4.368587 2.367968 4.264871 3.950246 4.577256 5.501501 4.541251 4.858368 5.925780 6.038686 6.420239 0.000000 3.900117 2.886639 3.154991 2.137517 2.806697 2.769230 4.275483 4.195004 5.293265 5.260689 3.944191 2.200278 2.809749 1.102835 5.156564 4.657743 3.523994 2.728749 2.301403 3.063033 4.755462 4.520790 4.633139 4.406404 5.497580 6.276894 5.484997 6.228174 2.216483 0.000000 3.667092 5.307550 2.974816 5.503296 4.391383 5.336071 4.811333 5.403012 4.915438 5.798319 2.164881 6.181737 2.869314 5.607887 1.099644 2.815385 6.609097 7.490268 4.962645 6.357090 4.464997 5.887954 6.328099 4.615467 4.022112 5.609103 6.757957 6.175292 3.813908 5.648235 0.000000 2.838229 4.783777 3.923324 5.744216 5.400477 5.999050 6.140096 6.015492 6.173655 6.738419 2.191259 5.885576 3.511852 5.744566 1.096230 2.797535 6.058976 7.221097 5.950403 7.092771 5.990012 7.203938 6.740898 5.074962 5.271944 6.990585 7.739730 7.032126 4.366799 5.986188 1.772107 0.000000 2.841551 4.651469 2.657498 4.424314 4.042010 4.476985 4.712736 4.293723 4.556375 4.990145 2.184518 5.204217 2.794228 4.748633 1.103260 3.492870 5.303984 6.659387 4.816004 5.587518 4.774802 5.780293 5.044498 3.330901 3.675839 5.433597 6.012269 5.263870 3.859967 5.119398 1.754638 1.780515 0.000000 2.985628 3.156097 4.016927 5.433815 5.007639 5.885093 6.118024 6.799877 7.008245 7.656674 2.193759 4.708107 2.751949 4.649956 3.494676 1.098056 5.723010 5.404911 4.776117 6.662756 5.859069 6.854845 7.559360 6.349415 6.588749 7.884793 8.314613 8.418091 2.445166 4.256904 3.841839 3.797389 4.352315 0.000000 2.946667 4.013226 4.531174 6.232434 5.832938 6.665514 6.800719 7.244876 7.381233 8.066192 2.179992 5.644314 3.466169 5.693739 2.765152 1.099234 6.301938 6.582315 5.901136 7.605772 6.493835 7.707170 8.008015 6.554634 6.718310 8.226120 8.891711 8.644317 3.685915 5.560260 3.142454 2.585013 3.787791 1.761104 0.000000 3.752686 4.586701 3.767790 6.013936 4.927460 6.089770 5.658224 6.779286 6.413716 7.342110 2.171453 5.926309 2.816799 5.538214 2.831882 1.098243 6.822063 6.833252 4.896110 6.931429 5.150935 6.512512 7.695134 6.248994 5.848672 7.140570 8.086708 8.015323 2.978291 5.163508 2.677592 3.197662 3.840610 1.768834 1.765679 0.000000 3.743822 2.939800 5.829543 3.898348 6.169624 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2.857534 1.118307 2.194607 2.179842 3.523460 3.519359 3.978441 3.992433 4.205761 2.486216 2.814603 4.879795 4.742527 5.275952 4.968808 0.000000 5.811417 5.510058 3.405236 2.137517 2.160217 1.114186 2.787422 2.176905 3.367371 2.811872 5.512096 4.245645 4.154857 2.804580 6.106387 6.635977 4.839151 4.979407 2.411374 0.000000 6.308641 6.698173 2.714223 4.724247 2.174174 3.520379 1.106689 3.984152 2.194945 3.510370 4.832413 6.521818 3.597380 5.129462 5.088518 5.525507 7.359587 7.454200 2.527852 3.789395 0.000000 6.890547 6.916775 3.432723 4.230499 2.167841 2.830882 1.110004 3.372496 2.181430 2.809361 5.817764 6.239446 4.394602 4.731661 6.219092 6.681313 7.040684 6.998734 2.428501 2.595350 1.782961 0.000000 5.909141 6.293823 4.052101 2.654851 3.530154 2.164618 3.975911 1.105819 3.514872 2.200496 5.940384 4.957170 5.000212 3.920365 6.005080 7.376584 4.776759 6.049861 4.335420 2.494843 5.027341 4.190983 0.000000 4.776697 5.684469 2.762311 2.654460 2.854574 2.157882 3.386037 1.105509 2.825828 2.186418 4.520150 4.879133 3.781451 3.864632 4.340313 6.001882 4.789642 6.235046 3.874931 3.077466 4.219604 4.054563 1.779441 0.000000 6.029509 7.050735 2.754308 4.520890 2.832557 3.381377 2.171047 2.809886 1.106465 2.178648 4.854659 6.693458 4.009933 5.431291 4.457111 6.014786 7.020124 7.950916 3.863332 4.032760 2.509006 3.088468 3.828929 2.638208 0.000000 7.584546 8.288084 4.062157 5.419652 3.524129 4.004751 2.183297 3.511518 1.107046 2.195440 6.377889 7.717998 5.305766 6.300154 6.156082 7.411273 8.161324 8.785686 4.343194 4.197103 2.525388 2.508008 4.366838 3.838753 1.785888 0.000000 7.428515 7.742806 4.401662 4.194952 3.421108 2.850218 2.820317 2.186308 2.183252 1.111101 6.813335 6.613285 5.595794 5.228025 6.856744 8.057854 6.875583 7.534516 4.179577 2.646273 3.829942 2.630598 2.517636 3.101772 3.094057 2.510558 0.000000 7.217520 8.025564 4.441599 4.636606 4.019561 3.515424 3.506863 2.184263 2.191843 1.106847 6.621264 7.071773 5.704136 5.841737 6.277000 7.986160 7.059022 8.242203 5.036334 3.822350 4.358816 3.822011 2.543338 2.510200 2.510318 2.540021 1.779177 0.000000 3.141703 2.981402 2.115695 3.311784 2.589593 3.501903 3.878172 4.662904 4.942009 5.472780 2.204130 3.566314 1.112745 2.823340 3.538983 2.695955 4.685037 4.492022 2.205637 4.142086 3.884981 4.485465 5.447658 4.514401 4.804688 5.865550 5.975089 6.371804 0.000000 4.223641 3.060257 3.389822 2.135560 2.853260 2.723022 4.256492 4.199948 5.319250 5.246470 4.270206 2.213235 3.121556 1.113808 5.465791 4.995611 3.540378 2.715913 2.258738 2.853242 4.766509 4.374602 4.576377 4.498989 5.587224 6.274248 5.392197 6.232145 2.470394 0.000000 3.781931 5.525497 3.029698 5.517809 4.460770 5.390392 4.968066 5.500192 5.069507 5.922466 2.165726 6.366588 2.881726 5.796401 1.105811 2.814524 6.734504 7.717385 4.982460 6.397173 4.681108 6.048791 6.425684 4.711908 4.172773 5.787274 6.885452 6.293113 3.852521 5.971067 0.000000 2.874842 4.994641 3.967632 5.709328 5.437816 6.019431 6.274576 6.112487 6.341281 6.873734 2.192278 6.041333 3.504098 5.889902 1.104792 2.842352 6.138662 7.425004 5.911536 7.094629 6.180830 7.320899 6.839726 5.188781 5.458722 7.188316 7.865966 7.180480 4.377426 6.278272 1.792230 0.000000 2.951575 4.890208 2.668442 4.379124 4.065891 4.480925 4.835558 4.369117 4.711188 5.107537 2.188599 5.354621 2.756038 4.877312 1.101349 3.526545 5.402254 6.842328 4.776753 5.581919 4.952812 5.880650 5.120912 3.417462 3.851031 5.615667 6.122585 5.389970 3.828329 5.359662 1.782093 1.803992 0.000000 3.051167 3.219482 4.015211 5.412447 4.935751 5.851998 6.053514 6.828329 6.986284 7.661528 2.193791 4.847000 2.744148 4.782218 3.529794 1.104961 5.806264 5.624929 4.611946 6.576411 5.786870 6.770428 7.597960 6.414510 6.581734 7.850270 8.296926 8.437624 2.459567 4.545691 3.840878 3.831077 4.364037 0.000000 3.013175 4.172223 4.565573 6.239231 5.822253 6.682221 6.827477 7.334136 7.447057 8.146957 2.186657 5.836378 3.474032 5.871434 2.801938 1.103320 6.428794 6.843171 5.800659 7.580201 6.532091 7.718891 8.111003 6.676063 6.797708 8.291958 8.955015 8.740696 3.722718 5.893749 3.125471 2.621213 3.824709 1.788609 0.000000 3.870227 4.727899 3.760780 6.003496 4.879172 6.069354 5.623299 6.798371 6.389155 7.338480 2.179747 6.095646 2.817621 5.702365 2.871051 1.107729 6.935323 7.069492 4.790483 6.869349 5.121982 6.484671 7.724418 6.292889 5.824384 7.108214 8.072452 8.014324 3.029788 5.482106 2.664551 3.258972 3.856064 1.793393 1.794945 0.000000 3.834202 3.037828 5.968440 3.932424 6.223513 5.423040 7.711037 6.033308 8.133915 7.565461 5.540291 2.176972 5.504309 3.502411 6.335077 6.408548 1.103649 2.780917 6.226659 5.919609 8.350992 8.098890 5.835531 5.807363 8.030720 9.229752 7.976632 8.116453 5.390008 4.372596 7.350659 6.533964 6.053871 6.125074 6.661759 7.400496 0.000000 4.545458 3.881467 5.506334 2.873342 5.420245 4.274331 6.776879 4.775752 7.090450 6.286196 5.853486 2.166280 5.413199 2.828517 6.550249 6.964793 1.105827 2.869313 5.531722 4.603353 7.588704 7.021993 4.373706 4.786852 7.163516 8.142990 6.555251 6.824949 5.357525 3.823623 7.460334 6.987289 6.045763 6.754988 7.432837 7.810782 1.801847 0.000000 2.965118 3.081431 4.541463 2.707932 4.922275 4.097548 6.330134 4.465642 6.556102 5.995848 4.423983 2.178695 4.324724 2.799043 4.965676 5.609378 1.101919 3.521507 5.192983 4.813188 7.001793 6.844096 4.364396 4.089118 6.366404 7.655729 6.545396 6.473275 4.517623 3.858523 5.953284 5.289631 4.489806 5.588521 5.954504 6.501259 1.802069 1.777662 0.000000 5.520311 3.771335 6.147045 3.735022 5.710116 4.908417 7.076474 6.023815 7.883205 7.328767 6.512771 2.174762 5.802185 2.839633 7.661164 7.208786 2.820831 1.106215 5.292182 4.819992 7.753873 7.050422 5.832584 6.332805 8.175230 8.862528 7.334296 8.146631 5.228663 3.092684 8.434916 8.210776 7.445629 6.619836 7.830475 7.973233 3.117139 2.675866 3.841047 0.000000 4.871626 2.869918 6.472916 4.548757 6.402260 5.873219 7.895524 6.988631 8.744102 8.372285 6.138255 2.196148 5.799851 3.481766 7.371511 6.585925 2.822246 1.104102 5.953436 6.044552 8.416227 8.056244 6.934327 7.050040 8.845653 9.779947 8.560740 9.171241 5.190784 3.729415 8.227734 7.722419 7.345333 5.904639 7.015388 7.480452 2.581519 3.245623 3.812005 1.789682 0.000000 5.001297 2.911617 5.633546 3.991072 5.305231 5.007661 6.705087 6.367132 7.765104 7.561813 5.703638 2.212323 5.011813 2.737467 7.066372 6.076477 3.533717 1.105478 4.634363 5.010201 7.154963 6.739391 6.483601 6.601054 7.998291 8.725572 7.639970 8.493966 4.191021 2.459736 7.741876 7.624493 7.097122 5.312750 6.742656 6.779797 3.805011 3.870630 4.369831 1.791172 1.793535 0.000000 0.4568208 0.2763667 0.2038082 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= 236 236 238 238 239 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 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= 13530 NPrTT= 65428 LenC2= 12285 LenP2D= 38041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.36D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1451.94635377469 -1451.53734369922 0.409010075462 -1451.89929520866 -0.361951509433 -1452.10029107893 -0.200995870268 -1452.36279565919 -0.262504580267 -1452.38425913115 -0.021463471961 -1452.39169250703 -0.007433375876 -1452.39272949155 -0.001036984517 -1452.39283387193 -0.000104380385 -1452.39284160029 -0.000007728356 -1452.39335526320 -0.000513662911 -1452.39335656417 -0.000001300967 -1452.39335605458 0.000000509589 -1452.39335729695 -0.000001242372 -1452.39335738635 -0.000000089406 -1452.39335738935 -0.000000002996 -1452.39335739013 -0.000000000782 -1452.39335739026 -0.000000000126 -1452.39335739030 -0.000000000040 -1452.39335739 19 1.447616919475e+03 -6.912930773944e+03 2.264823729775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.19677329e-01 1.30853596e-01 -1.02378827e+00 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003713337 -0.021141538 0.066022368 0.052538685 0.010870851 -0.049427761 -0.009487815 0.008247464 -0.002626753 -0.004456745 0.001494705 0.003246378 0.001669867 -0.001125712 -0.007536856 -0.002320291 0.002930928 0.005308398 -0.002119661 -0.003255502 -0.004101684 -0.000444942 0.001500533 0.002946524 -0.003795584 -0.006112262 0.002879482 -0.005524501 -0.001007207 0.007829475 -0.009663042 -0.007766247 -0.016425243 -0.014598034 0.011731258 0.000992421 -0.000813688 -0.012749668 0.004295112 0.007462599 0.010777224 0.004584759 -0.015003606 -0.001135807 0.008471601 0.005681555 -0.009444574 -0.006687099 -0.009242486 0.005417203 0.013801065 0.007566036 0.009384847 -0.006633184 0.001738420 -0.002277434 0.003381708 0.001388484 -0.005182011 0.002694759 0.001939203 0.000657215 -0.000902608 -0.000301924 0.002424495 -0.000326709 0.001431068 0.001204479 -0.002573564 -0.000300703 0.000999291 -0.003916158 0.000334071 0.002220091 -0.000951348 -0.001681731 -0.000301260 -0.001416017 -0.000359953 0.002006282 -0.002782771 -0.000587506 -0.000156539 0.000687759 -0.001866131 0.003134404 -0.003301921 -0.001875954 -0.001011356 -0.005146822 -0.001083638 -0.002585746 -0.004092123 0.006314743 -0.001928184 0.001253508 0.001147918 0.001725868 -0.001106610 0.001474547 0.005173261 -0.002912192 0.001464859 -0.000792226 0.004145298 -0.005119292 -0.002862208 -0.002956579 0.006777348 -0.000612099 -0.002227988 -0.002085854 0.003751833 -0.001628687 -0.000765929 -0.002030195 -0.001996611 -0.003651734 0.002978253 0.001410504 0.003253393 -0.001648813 0.002610753 -0.001318717 -0.003503897 -0.004884587 0.066022368 0.010257661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1452.41950598152 -1452.41964768633 -0.000141704804 -1452.41964729964 0.000000386688 -1452.41995594224 -0.000308642595 -1452.41995719769 -0.000001255454 -1452.41995634870 0.000000848988 -1452.41995785390 -0.000001505201 -1452.41995790654 -0.000000052638 -1452.41995790968 -0.000000003139 -1452.41995791037 -0.000000000686 -1452.41995791045 -0.000000000085 -1452.41995791045 -0.000000000002 -1452.41995791 12 1.446653219800e+03 -6.837955146781e+03 2.228021323056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098466 -88.097103 -13.993860 -13.991920 -9.953818 -9.953361 -9.940564 -9.938961 -9.932260 -9.930450 -9.902574 -9.893857 -9.893358 -9.890001 -9.884337 -9.882697 -9.879838 -9.877721 -7.696979 -7.695545 -5.721628 -5.720314 -5.715698 -5.714474 -5.705735 -5.703985 -0.858534 -0.833902 -0.763132 -0.741437 -0.732136 -0.670689 -0.666861 -0.659266 -0.627834 -0.624975 -0.596644 -0.578993 -0.572262 -0.538662 -0.526969 -0.492539 -0.477383 -0.458711 -0.448806 -0.427399 -0.417460 -0.414883 -0.404861 -0.397115 -0.392465 -0.387868 -0.372788 -0.364659 -0.359338 -0.347564 -0.346778 -0.339880 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0.82833 1.14782 -0.07086 0.24743 0.24443 1.17439 0.81402 0.73171 0.61610 0.89418 0.81416 0.87464 0.08274 0.05156 0.10402 1.17441 0.81403 0.73318 0.60147 0.80846 0.87771 0.89299 0.01910 0.16093 0.09766 1.17430 0.81417 0.72301 0.65070 0.84956 0.91867 0.88904 0.06704 0.20616 0.15049 1.17428 0.81418 0.72433 0.62562 0.85977 0.93104 0.87323 0.07675 0.20742 0.15070 1.17428 0.81428 0.72271 0.62878 0.90158 0.88743 0.87044 0.15043 0.13167 0.10505 1.17430 0.81426 0.72209 0.62792 0.87559 0.87501 0.90439 0.12849 0.11867 0.15215 1.17453 0.81390 0.71716 0.70035 0.82254 0.82885 0.86065 0.08780 0.08942 0.04780 1.17456 0.81386 0.71826 0.69696 0.85163 0.75315 0.89826 0.08287 0.10506 0.04440 1.17451 0.81400 0.77430 0.47105 0.86755 0.81732 0.86780 0.04187 0.14530 0.17297 1.17448 0.81398 0.77003 0.48573 0.89607 0.74104 0.92105 -0.10070 0.21880 0.24549 1.17424 0.81429 0.72559 0.69820 0.91034 0.91123 0.88947 0.17018 0.20444 0.18826 1.17426 0.81429 0.72582 0.68141 0.90997 0.89456 0.89956 0.20980 0.17099 0.17121 1.17424 0.81428 0.72608 0.69159 0.93232 0.92622 0.85354 0.20537 0.22090 0.12711 1.17426 0.81430 0.72462 0.69373 0.91629 0.88703 0.90091 0.21370 0.16967 0.17496 0.51755 0.29659 0.51267 0.26868 0.51330 0.27839 0.51288 0.29832 0.51404 0.27755 0.51093 0.25788 0.51149 0.26783 0.51522 0.29153 0.51389 0.30046 0.51506 0.28313 0.51139 0.27071 0.51343 0.27504 0.50578 0.27030 0.50864 0.26994 0.50598 0.23271 0.50814 0.25860 0.50848 0.25381 0.50763 0.27603 0.50942 0.27351 0.50671 0.27704 0.50477 0.23142 0.50627 0.26036 0.50752 0.24869 0.50881 0.26496 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.031632 -0.013788 -0.025892 0.012812 -0.157526 -0.179952 -0.443147 -0.437314 -0.386650 -0.392862 -0.142980 -0.138999 -0.146671 -0.165971 -0.686253 -0.651863 -0.671650 -0.669475 0.185861 0.218657 0.208310 0.188803 0.208410 0.231191 0.220676 0.193256 0.185648 0.201816 0.217904 0.211530 0.223926 0.221423 0.261311 0.233263 0.237714 0.216333 0.217072 0.216251 0.263814 0.233364 0.243785 0.226230 0.00000 -4.54030154e-01 2.26118727e-01 -1.01991054e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1540 0.5747 -2.5924 2.8952 -129.2255 -116.6266 -124.5140 2.2325 -0.9157 -2.4893 -5.7702 6.8288 -1.0586 2.2325 -0.9157 -2.4893 -153.3705 14.3691 -18.9443 -20.6048 30.5460 -11.2251 -43.1759 7.8349 -8.9258 0.7914 -4666.1648 -2497.7985 -813.7849 62.0373 -41.0222 4.3967 21.9759 -45.4740 28.8271 -1153.8095 -895.2226 -562.5811 14.9394 -9.2201 4.4922 0 -1452.4199579 8.19E-9 8.813E-5 -4.2899683,5.0770282,-0.7870599,1.6597956,-0.6807898,-1.8507015 C01 [X(C14H24N2S2)] -0.4540302 0.2261187 -1.0199105 @ 0.000150041 0.000265997 -0.000291115 -0.000046253 -0.000215139 0.000274520 -0.000076627 -0.000136036 -0.000091879 -0.000012055 -0.000248878 -0.000000899 0.000008083 0.000040173 -0.000033485 -0.000183645 0.000343440 0.000152635 -0.000001290 0.000091251 -0.000076734 0.000020085 0.000019513 -0.000103048 0.000050171 -0.000012847 0.000069058 -0.000037134 -0.000059213 0.000089657 0.000214167 0.000063840 0.000151621 0.000139150 -0.000040757 -0.000090750 -0.000010311 -0.000298414 0.000070987 0.000019760 0.000073453 0.000091049 -0.000127519 0.000086855 -0.000034780 -0.000088974 0.000035486 -0.000104159 -0.000097730 0.000055701 0.000084718 -0.000025448 -0.000027189 0.000012562 -0.000032354 0.000010419 0.000052855 -0.000093967 -0.000026140 -0.000059226 0.000055883 -0.000016031 0.000011809 0.000021525 0.000003948 0.000005355 0.000010132 -0.000003902 0.000005910 0.000010351 -0.000024166 0.000008481 0.000010313 -0.000022502 0.000028416 0.000005499 0.000006995 -0.000016450 -0.000007918 0.000042838 -0.000033219 0.000009135 -0.000011408 -0.000018304 -0.000000174 0.000048455 -0.000045718 -0.000081441 0.000005565 -0.000075563 0.000007707 -0.000046638 -0.000016045 0.000051261 -0.000038813 0.000048214 0.000014585 -0.000014917 0.000000673 0.000033256 0.000025500 -0.000040963 0.000044816 -0.000017455 0.000039763 -0.000047689 -0.000008238 -0.000019819 0.000086581 0.000013018 0.000012670 -0.000022816 -0.000010609 -0.000008791 0.000019743 0.000004204 0.000000499 -0.000027720 0.000045901 0.000007315 0.000043799 0.000012049 0.000002809 -0.000004977 -0.000015307 -0.000060630 260.29319999999984 AuxInfo=1/0/N:15,16,17,18,9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSN2N2CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s5;s6;s7;s8s9;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000195101 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H24N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.29319999999984 0 1 AuxInfo=1/0/N:15,16,17,18,9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSN2N2CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s5;s6;s7;s8s9;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21951.inp" -scrdir="/scratch/" chk=000195101-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 000195101 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000585 0.000105 0.057275 0.018207 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.531224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.8606651414 244 552 244 77 77 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 0 260.29319999999984 AuxInfo=1/0/N:15,16,17,18,9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSN2N2CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s5;s6;s7;s8s9;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261027 0.000000 3.657015 4.402263 0.000000 3.944320 3.746348 2.917791 0.000000 4.725053 4.890032 1.479566 2.566934 0.000000 4.868407 4.902696 2.479526 1.492271 1.577970 0.000000 6.093000 6.414830 2.493989 3.908125 1.548440 2.564237 0.000000 5.433992 5.953291 3.067867 2.455697 2.584689 1.544168 2.975393 0.000000 6.532129 7.232605 3.070673 4.359917 2.571753 2.995619 1.544447 2.546114 0.000000 6.660067 7.251831 3.669385 3.847906 3.013127 2.561381 2.543236 1.545133 1.546459 0.000000 1.981901 3.381593 2.481087 4.219349 3.802068 4.553346 4.902475 5.147664 5.440483 6.003875 0.000000 3.369893 1.984868 4.415229 2.457741 4.420085 3.844140 5.939839 4.890864 6.652029 6.297614 4.436168 0.000000 2.796132 3.415965 1.299738 3.226629 2.366720 3.293388 3.569650 4.137781 4.348200 4.920782 1.508436 3.932022 0.000000 3.698981 2.809128 3.315532 1.298121 3.005041 2.431795 4.485293 3.688173 5.264759 4.968556 4.109645 1.514002 3.148342 0.000000 2.761649 4.685942 2.890685 4.899823 4.368485 5.046718 5.172004 5.193157 5.294482 5.890839 1.537521 5.532779 2.557661 5.143441 0.000000 2.864402 3.764355 3.660504 5.465951 4.828299 5.790587 5.829903 6.551324 6.569025 7.310947 1.537877 5.262858 2.517573 5.084713 2.574489 0.000000 3.545079 2.885197 5.056812 2.843994 5.210010 4.332376 6.669452 4.952266 7.071718 6.478975 5.001357 1.529913 4.747323 2.556651 5.777552 6.027699 0.000000 4.677667 2.744699 5.666000 3.638880 5.435910 4.879588 6.894327 6.070720 7.772559 7.399372 5.694641 1.545970 5.120008 2.525042 6.930938 6.264094 2.569307 0.000000 4.885572 4.588893 2.151331 2.857534 1.118308 2.194607 2.179842 3.523460 3.519359 3.978441 3.992433 4.205761 2.486216 2.814603 4.879794 4.742527 5.275952 4.968809 0.000000 5.811417 5.510059 3.405237 2.137517 2.160217 1.114187 2.787422 2.176905 3.367372 2.811873 5.512096 4.245644 4.154857 2.804581 6.106387 6.635977 4.839151 4.979407 2.411375 0.000000 6.308641 6.698173 2.714223 4.724247 2.174174 3.520378 1.106689 3.984152 2.194945 3.510370 4.832413 6.521818 3.597380 5.129463 5.088517 5.525507 7.359587 7.454201 2.527852 3.789396 0.000000 6.890547 6.916776 3.432723 4.230499 2.167841 2.830882 1.110004 3.372496 2.181430 2.809361 5.817764 6.239446 4.394602 4.731662 6.219091 6.681313 7.040684 6.998735 2.428502 2.595351 1.782961 0.000000 5.909142 6.293822 4.052101 2.654850 3.530154 2.164618 3.975910 1.105820 3.514872 2.200496 5.940383 4.957169 5.000212 3.920365 6.005080 7.376584 4.776759 6.049861 4.335420 2.494843 5.027341 4.190983 0.000000 4.776697 5.684469 2.762311 2.654460 2.854574 2.157882 3.386037 1.105509 2.825828 2.186418 4.520150 4.879132 3.781451 3.864632 4.340313 6.001883 4.789641 6.235046 3.874931 3.077467 4.219605 4.054563 1.779441 0.000000 6.029509 7.050735 2.754307 4.520890 2.832557 3.381377 2.171047 2.809886 1.106465 2.178647 4.854659 6.693457 4.009933 5.431291 4.457111 6.014786 7.020123 7.950916 3.863332 4.032760 2.509006 3.088468 3.828929 2.638208 0.000000 7.584546 8.288083 4.062156 5.419652 3.524128 4.004750 2.183297 3.511517 1.107045 2.195440 6.377888 7.717997 5.305766 6.300154 6.156082 7.411273 8.161323 8.785686 4.343194 4.197103 2.525388 2.508008 4.366837 3.838753 1.785888 0.000000 7.428516 7.742806 4.401662 4.194952 3.421108 2.850218 2.820317 2.186308 2.183252 1.111101 6.813335 6.613285 5.595795 5.228026 6.856744 8.057855 6.875583 7.534517 4.179578 2.646273 3.829943 2.630599 2.517636 3.101773 3.094058 2.510558 0.000000 7.217521 8.025564 4.441599 4.636606 4.019561 3.515425 3.506864 2.184263 2.191843 1.106847 6.621264 7.071773 5.704136 5.841738 6.277000 7.986160 7.059022 8.242203 5.036334 3.822350 4.358817 3.822012 2.543338 2.510201 2.510318 2.540021 1.779177 0.000000 3.141703 2.981402 2.115696 3.311784 2.589594 3.501902 3.878172 4.662904 4.942009 5.472780 2.204130 3.566314 1.112746 2.823339 3.538983 2.695955 4.685037 4.492022 2.205637 4.142086 3.884981 4.485465 5.447657 4.514402 4.804688 5.865550 5.975090 6.371805 0.000000 4.223642 3.060258 3.389822 2.135560 2.853261 2.723022 4.256492 4.199947 5.319250 5.246470 4.270206 2.213235 3.121556 1.113808 5.465791 4.995611 3.540378 2.715913 2.258738 2.853242 4.766509 4.374603 4.576376 4.498989 5.587224 6.274248 5.392197 6.232145 2.470394 0.000000 3.781930 5.525496 3.029698 5.517808 4.460770 5.390391 4.968066 5.500192 5.069507 5.922466 2.165726 6.366588 2.881726 5.796401 1.105811 2.814524 6.734504 7.717385 4.982460 6.397173 4.681107 6.048791 6.425684 4.711909 4.172773 5.787273 6.885453 6.293114 3.852521 5.971067 0.000000 2.874843 4.994641 3.967632 5.709328 5.437816 6.019431 6.274576 6.112487 6.341281 6.873734 2.192278 6.041334 3.504098 5.889903 1.104793 2.842352 6.138662 7.425004 5.911536 7.094630 6.180829 7.320899 6.839726 5.188781 5.458722 7.188315 7.865966 7.180480 4.377427 6.278272 1.792230 0.000000 2.951576 4.890208 2.668442 4.379123 4.065891 4.480925 4.835558 4.369116 4.711187 5.107536 2.188599 5.354620 2.756038 4.877312 1.101349 3.526546 5.402253 6.842328 4.776752 5.581919 4.952812 5.880650 5.120912 3.417462 3.851031 5.615667 6.122584 5.389970 3.828329 5.359662 1.782094 1.803992 0.000000 3.051166 3.219481 4.015212 5.412447 4.935752 5.851997 6.053514 6.828328 6.986284 7.661528 2.193792 4.847000 2.744148 4.782218 3.529794 1.104960 5.806264 5.624929 4.611946 6.576411 5.786869 6.770429 7.597960 6.414510 6.581734 7.850270 8.296926 8.437624 2.459567 4.545691 3.840878 3.831077 4.364037 0.000000 3.013175 4.172222 4.565573 6.239231 5.822253 6.682220 6.827477 7.334135 7.447057 8.146957 2.186657 5.836378 3.474031 5.871433 2.801937 1.103320 6.428794 6.843171 5.800658 7.580202 6.532091 7.718891 8.111003 6.676063 6.797708 8.291958 8.955015 8.740696 3.722718 5.893749 3.125470 2.621212 3.824709 1.788609 0.000000 3.870226 4.727899 3.760779 6.003495 4.879172 6.069354 5.623299 6.798371 6.389155 7.338480 2.179747 6.095646 2.817621 5.702365 2.871050 1.107729 6.935323 7.069492 4.790483 6.869349 5.121981 6.484670 7.724418 6.292888 5.824383 7.108213 8.072452 8.014324 3.029788 5.482106 2.664550 3.258971 3.856063 1.793394 1.794945 0.000000 3.834202 3.037828 5.968441 3.932425 6.223514 5.423041 7.711037 6.033309 8.133915 7.565461 5.540292 2.176972 5.504310 3.502412 6.335077 6.408548 1.103649 2.780917 6.226660 5.919609 8.350992 8.098891 5.835531 5.807363 8.030720 9.229752 7.976633 8.116453 5.390008 4.372597 7.350659 6.533965 6.053871 6.125074 6.661759 7.400496 0.000000 4.545459 3.881467 5.506334 2.873342 5.420245 4.274331 6.776878 4.775752 7.090450 6.286195 5.853486 2.166279 5.413198 2.828517 6.550249 6.964792 1.105827 2.869313 5.531721 4.603353 7.588704 7.021993 4.373706 4.786851 7.163515 8.142989 6.555251 6.824949 5.357525 3.823623 7.460334 6.987289 6.045763 6.754987 7.432837 7.810782 1.801848 0.000000 2.965119 3.081431 4.541463 2.707932 4.922275 4.097549 6.330134 4.465642 6.556101 5.995847 4.423984 2.178695 4.324724 2.799043 4.965675 5.609378 1.101919 3.521508 5.192983 4.813188 7.001793 6.844097 4.364396 4.089118 6.366404 7.655728 6.545396 6.473274 4.517623 3.858523 5.953284 5.289631 4.489806 5.588521 5.954504 6.501259 1.802070 1.777663 0.000000 5.520311 3.771334 6.147045 3.735022 5.710116 4.908417 7.076473 6.023815 7.883204 7.328767 6.512771 2.174762 5.802184 2.839632 7.661164 7.208785 2.820831 1.106215 5.292181 4.819991 7.753873 7.050423 5.832584 6.332805 8.175230 8.862527 7.334296 8.146631 5.228662 3.092684 8.434915 8.210776 7.445629 6.619836 7.830474 7.973233 3.117140 2.675866 3.841048 0.000000 4.871626 2.869918 6.472916 4.548758 6.402260 5.873219 7.895523 6.988631 8.744101 8.372285 6.138255 2.196148 5.799850 3.481766 7.371510 6.585924 2.822246 1.104102 5.953436 6.044552 8.416227 8.056245 6.934327 7.050040 8.845652 9.779947 8.560740 9.171242 5.190784 3.729415 8.227733 7.722419 7.345333 5.904639 7.015387 7.480452 2.581519 3.245623 3.812005 1.789683 0.000000 5.001298 2.911618 5.633546 3.991072 5.305232 5.007661 6.705087 6.367131 7.765104 7.561813 5.703638 2.212323 5.011813 2.737467 7.066372 6.076477 3.533718 1.105478 4.634362 5.010201 7.154963 6.739391 6.483601 6.601053 7.998291 8.725571 7.639970 8.493967 4.191020 2.459736 7.741875 7.624493 7.097123 5.312750 6.742656 6.779797 3.805012 3.870630 4.369832 1.791171 1.793536 0.000000 C14H24N2S2 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 0 260.29319999999984 AuxInfo=1/0/N:15,16,17,18,9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSN2N2CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s5;s6;s7;s8s9;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4568208 0.2763667 0.2038082 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= 13530 NPrTT= 65428 LenC2= 12285 LenP2D= 38041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.36D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1451.98520655787 -1451.58305116689 0.402155390982 -1451.92844461345 -0.345393446560 -1451.51971533633 0.408729277115 -1452.40175572161 -0.882040385276 -1452.37391406090 0.027841660708 -1452.41464652630 -0.040732465402 -1452.41920392379 -0.004557397492 -1452.41959003573 -0.000386111933 -1452.41962124937 -0.000031213645 -1452.41962542731 -0.000004177943 -1452.41995176339 -0.000326336072 -1452.41995279889 -0.000001035506 -1452.41995204490 0.000000753995 -1452.41995336027 -0.000001315370 -1452.41995340248 -0.000000042211 -1452.41995340612 -0.000000003642 -1452.41995340653 -0.000000000407 -1452.41995340657 -0.000000000044 -1452.41995340660 -0.000000000032 -1452.41995341 20 1.446653260660e+03 -6.837955353450e+03 2.228021474242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086199. 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= 29890 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= 1.29D-14 1.00D-09 XBig12= 3.70D+02 8.74D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.78D+02 1.79D+00. 126 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 4.13D-01 7.58D-02. 126 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.23D-04 7.64D-04. 61 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 7.97D-09 7.28D-06. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 6.42D-13 5.38D-08. 1 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.98D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 569 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.363 6.025 218.858 5.068 4.714 161.003 414.627 7.464 388.210 31.512 32.536 321.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4044.800S Thu Nov 2 04:00:34 2017 -88.09847 -88.09710 -13.99386 -13.99191 -9.95382 -9.95336 -9.94055 -9.93897 -9.93226 -9.93045 -9.90258 -9.89385 -9.89336 -9.89000 -9.88434 -9.88270 -9.87984 -9.87772 -7.69698 -7.69554 -5.72163 -5.72031 -5.71570 -5.71447 -5.70574 -5.70398 -0.85853 -0.83390 -0.76313 -0.74144 -0.73214 -0.67069 -0.66686 -0.65926 -0.62783 -0.62498 -0.59664 -0.57899 -0.57226 -0.53866 -0.52697 -0.49254 -0.47738 -0.45871 -0.44880 -0.42740 -0.41746 -0.41488 -0.40486 -0.39712 -0.39247 -0.38787 -0.37279 -0.36466 -0.35934 -0.34756 -0.34678 -0.33988 -0.33717 -0.33459 -0.32052 -0.31501 -0.31230 -0.31117 -0.30444 -0.30024 -0.29176 -0.28383 -0.27588 -0.27315 -0.26351 -0.25770 -0.24292 -0.21224 -0.20455 -0.19835 -0.18728 -0.09094 -0.06463 -0.05977 0.00867 0.01506 0.07820 0.08560 0.09339 0.10402 0.10912 0.11002 0.11357 0.11658 0.12286 0.12371 0.12508 0.13328 0.14026 0.14656 0.15209 0.15976 0.16397 0.16721 0.17103 0.17447 0.17910 0.18357 0.18603 0.18922 0.19170 0.19527 0.19734 0.19921 0.20846 0.21204 0.21668 0.21991 0.22647 0.22896 0.23021 0.23475 0.24217 0.24836 0.25531 0.26246 0.27496 0.28127 0.29504 0.30154 0.30488 0.31152 0.31330 0.31972 0.32244 0.32607 0.33067 0.34470 0.35098 0.35915 0.36130 0.37050 0.37524 0.38726 0.40366 0.41243 0.42356 0.42944 0.43623 0.44365 0.44682 0.45430 0.46107 0.46332 0.47597 0.48911 0.49446 0.50618 0.51915 0.52766 0.54753 0.55207 0.55371 0.56533 0.58661 0.59573 0.60425 0.61949 0.64155 0.65253 0.67172 0.68611 0.69868 0.71721 0.73168 0.74643 0.76294 0.78405 0.79570 0.84294 0.84744 0.86639 0.87732 0.89544 0.91558 0.92748 0.93709 0.94289 0.95789 0.96692 0.99461 1.00745 1.01639 1.03907 1.05285 1.06596 1.07793 1.09648 1.10199 1.10884 1.11095 1.12461 1.13042 1.14168 1.14239 1.15964 1.16440 1.17186 1.19431 1.20242 1.20861 1.23451 1.24098 1.25692 1.28090 1.29114 1.34860 1.38283 1.42142 1.45027 1.56100 1.60613 5.11559 5.15487 5.15688 5.18663 5.23239 5.28388 7.38441 7.39368 22.44469 22.47971 22.50169 22.58239 22.59435 22.60326 22.60936 22.62857 22.63518 22.65855 22.66465 22.67367 22.68062 22.69625 31.55819 31.56970 191.61180 191.61383 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.031674 -0.013843 -0.025909 0.012737 -0.157198 -0.180046 -0.443343 -0.437354 -0.386618 -0.392789 -0.142922 -0.139015 -0.146819 -0.165767 -0.686286 -0.651833 -0.671701 -0.669419 0.185800 0.218650 0.208335 0.188846 0.208412 0.231202 0.220672 0.193253 0.185629 0.201797 0.217920 0.211477 0.223932 0.221421 0.261312 0.233259 0.237699 0.216329 0.217078 0.216266 0.263812 0.233352 0.243772 0.226224 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 S S N N C C C C C C C C C C C C C C 0.031674 -0.013843 -0.025909 0.012737 0.028602 0.038604 -0.046161 0.002260 0.027307 -0.005363 -0.142922 -0.139015 0.071101 0.045710 0.020380 0.035454 0.025456 0.033929 0.00000 4.68524337e-01 -2.71785385e-01 -1.00183706e+00 2.34362914e+02 6.02456518e+00 2.18858437e+02 5.06833530e+00 4.71394742e+00 1.61002753e+02 -12.1580 -0.0021 0.0009 0.0011 7.8119 14.5501 42.5525 72.0909 83.9388 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 42.2122 71.6619 83.9348 101.2280 115.2099 134.2382 144.4842 154.4724 176.5199 181.5166 206.3732 212.4479 224.2905 232.3095 245.1498 248.7008 255.2747 283.3902 293.5447 306.9963 312.8908 325.2493 352.6327 382.2008 387.2766 398.6197 401.3448 445.0966 450.0499 463.5039 480.3534 506.2679 555.2639 596.3800 639.8957 662.0787 768.6710 802.0956 812.6435 827.9517 846.8248 896.0198 907.0769 929.1724 938.0337 943.2131 943.7431 954.7241 976.3892 985.5445 989.0900 1001.9779 1005.4045 1026.9148 1040.9600 1072.3571 1099.4855 1101.3607 1110.7565 1122.0647 1137.1666 1185.4273 1191.1016 1200.7539 1228.4745 1239.7559 1264.2512 1269.8221 1272.2746 1283.1815 1305.3091 1318.3546 1335.8118 1340.8270 1346.5613 1354.8303 1358.6195 1376.6747 1377.9641 1387.3889 1393.8117 1398.6382 1447.7395 1451.6091 1453.9311 1454.5396 1455.9483 1456.7723 1464.6048 1468.7946 1469.8338 1474.1133 1475.0733 1477.3511 1623.0734 1630.0563 2870.0975 2914.8919 2929.3121 2937.0354 2957.7718 2971.7641 2973.0490 2978.2501 2988.9644 2989.3079 2991.1493 3000.7806 3029.8286 3035.3546 3052.4258 3066.0892 3066.4441 3073.4272 3079.6380 3084.7303 3089.1835 3095.4491 3111.9356 3114.6920 4.4302 3.2212 3.5577 4.1853 4.6224 4.4639 3.0622 2.9880 3.2653 1.1536 1.0768 2.5905 2.0766 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