Gaussian 09 GINC-KIMIK2019 CBGUSER 000216824 EM64L-G09RevD.01 21-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 325.2584609999998 0 1 AuxInfo=1/0/N:16,17,20,21,12,13,18,19,10,11,8,9,15,14,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:51SS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s10;s11;s4s7;s1s14;s12;s13;s5;s6;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6321.inp" -scrdir="/scratch/" chk=000216824.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 000216824 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 32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 15 3 5 6 14 18 19 8 9 14 10 22 23 11 24 25 12 26 27 13 28 29 16 30 31 17 32 33 15 34 35 36 37 38 39 40 41 20 42 43 21 44 45 46 47 48 49 50 51 2.0732 1.8218 1.9109 1.647 1.6615 1.2204 1.4631 1.4617 1.4908 1.4832 1.3964 1.5371 1.1103 1.119 1.5371 1.1147 1.1124 1.5341 1.1056 1.1091 1.5322 1.1166 1.1124 1.5268 1.1074 1.1089 1.5267 1.1081 1.108 1.5142 1.1118 1.1101 1.0956 1.096 1.0966 1.0957 1.0953 1.1047 1.5177 1.1045 1.1075 1.517 1.1076 1.1054 1.1082 1.0992 1.0942 1.0985 1.1071 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 3 1 1 1 2 2 5 3 3 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 16 16 30 11 11 11 17 17 32 4 4 7 1 1 1 14 14 34 12 12 12 36 36 37 13 13 13 39 39 40 5 5 5 20 20 42 6 6 6 21 21 44 18 18 18 46 46 47 19 19 19 49 49 50 1 3 3 3 3 3 3 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 2 5 6 5 6 6 18 19 9 14 14 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 7 15 15 14 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 21 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 102.3679 120.0526 98.9593 99.9546 117.9052 116.4482 99.8157 118.4016 118.4383 116.7415 118.2213 124.7492 110.8571 109.2929 108.6611 111.1104 109.7913 107.0214 112.3994 108.2985 109.4613 110.3186 110.481 105.6365 110.8621 110.6428 109.4533 110.1647 109.9556 105.6311 111.4929 110.351 110.2711 110.2803 110.0722 104.1327 111.5608 110.1191 109.7716 109.7041 109.5696 105.9599 111.4627 110.0739 110.0275 109.6452 109.5818 105.8967 120.295 121.0541 118.595 105.8547 106.7649 112.7776 109.8378 115.3166 106.0071 111.7717 111.1575 111.5295 107.4712 107.3829 107.2943 111.7246 111.3767 111.1891 107.5546 107.2089 107.5656 102.3356 110.2069 108.7185 112.1038 112.3865 110.7359 103.1574 108.0982 110.6834 112.2136 112.0686 110.3429 110.3401 111.1413 111.8507 106.278 108.6612 108.3741 111.1485 111.3445 111.3984 106.5677 107.9991 108.1807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 3 3 3 1 2 6 1 2 5 3 3 3 3 3 3 9 9 9 14 14 14 8 8 8 14 14 14 8 8 9 9 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 4 4 4 7 7 7 5 5 5 42 42 42 43 43 43 6 6 6 44 44 44 45 45 45 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 3 3 15 15 15 5 5 5 6 6 6 18 18 18 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 2 5 6 14 34 35 18 18 18 19 19 19 20 42 43 21 44 45 10 22 23 10 22 23 11 24 25 11 24 25 4 15 4 15 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 1 34 35 1 34 35 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 -168.7663 61.5468 -40.1595 -95.1706 147.8291 31.7984 162.7099 31.6248 -95.4677 -139.1234 -8.1891 119.8756 172.1255 52.7237 -68.8146 -168.8065 72.1903 -48.7613 82.471 -40.3303 -156.7906 -103.3962 133.8025 17.3422 97.5937 -24.5386 -139.2434 -76.1128 161.7549 47.0502 6.5103 -176.1817 -179.8687 -2.5607 -178.5626 -56.0294 59.9738 -56.8205 65.7127 -178.2841 61.3707 -176.0961 -60.0928 -157.0606 -34.1468 80.3483 -36.0808 86.833 -158.6719 80.3498 -156.7364 -42.2413 179.897 57.8349 -58.4516 57.0864 -64.9757 178.7379 -58.9351 179.0028 62.7163 -176.1699 61.9407 -54.3928 60.8759 -61.0135 -177.3469 -53.4647 -175.3542 68.3124 -60.2947 179.6238 59.9303 62.0063 -58.0752 -177.7687 177.9369 57.8555 -61.838 -60.195 179.4986 59.5427 61.9422 -58.3643 -178.3201 177.7701 57.4637 -62.4922 -39.9465 74.9656 -165.3671 142.7667 -102.3211 17.3462 -51.6675 65.9691 -172.7529 66.3953 -175.9681 -54.6902 -168.1134 -50.4768 70.8012 -54.8692 63.7786 -175.3624 61.2384 179.8863 -59.2547 -173.9586 -55.3107 65.5483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 306 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 51 51 51 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= 19701 NPrTT= 94056 LenC2= 16997 LenP2D= 49885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.27D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00218 0.00266 0.00278 0.00317 0.00386 0.00410 0.00413 0.00458 0.00488 0.00537 0.00552 0.00642 0.00771 0.00864 0.01148 0.01588 0.02547 0.03466 0.03524 0.03549 0.03555 0.03737 0.04081 0.04186 0.04674 0.04781 0.04820 0.04835 0.04860 0.05315 0.05375 0.05493 0.05498 0.05527 0.05562 0.05614 0.05621 0.05657 0.05679 0.05742 0.05762 0.05773 0.05807 0.06669 0.07213 0.08208 0.08275 0.08338 0.08422 0.09496 0.09807 0.11019 0.11097 0.11332 0.11943 0.12115 0.12138 0.12209 0.12264 0.12509 0.12828 0.13069 0.13439 0.13553 0.13966 0.15057 0.15674 0.15908 0.15951 0.15976 0.16000 0.16001 0.16003 0.16004 0.16008 0.16010 0.16074 0.16121 0.16497 0.20045 0.20440 0.21539 0.21769 0.21872 0.21907 0.21988 0.22157 0.22431 0.22925 0.23125 0.23591 0.24702 0.25119 0.25355 0.26189 0.26280 0.28871 0.29081 0.29116 0.29495 0.29680 0.29754 0.30647 0.30713 0.31255 0.31761 0.31979 0.32201 0.32375 0.32480 0.32527 0.32572 0.32658 0.32698 0.32722 0.32785 0.32818 0.32848 0.32864 0.32875 0.32917 0.32984 0.33069 0.33106 0.33255 0.33360 0.33629 0.33816 0.33861 0.34061 0.34128 0.34163 0.34169 0.34176 0.34207 0.34274 0.34417 0.36283 0.36522 0.37276 0.38838 0.40972 0.43565 0.47048 0.86763 0.97727 RFO step: Lambda=-1.65665443D-08. 1 2 0.00186747 0.00000096 0.00000041 0.00000001 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 R44 R45 R46 R47 R48 R49 R50 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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 4.29660 3.59348 3.90207 3.27438 3.32764 2.40158 2.82929 2.81753 2.80531 2.80158 2.62227 2.92118 2.09318 2.08585 2.92330 2.09275 2.08964 2.92043 2.09737 2.09108 2.91974 2.09640 2.08982 2.91748 2.09748 2.09490 2.91775 2.09674 2.09744 2.90295 2.08767 2.07873 2.09093 2.08895 2.09001 2.09080 2.08895 2.09080 2.88209 2.09162 2.09156 2.88471 2.09316 2.09106 2.08489 2.08363 2.09002 2.08616 2.08512 2.08941 1.72653 2.04193 1.75056 1.83040 2.07940 2.02232 1.68488 2.06302 2.05859 2.04543 2.05119 2.18648 1.97146 1.88484 1.88084 1.92396 1.90820 1.89253 1.98420 1.87354 1.92080 1.91400 1.91780 1.84809 1.95650 1.91688 1.89228 1.90998 1.91559 1.87057 1.96207 1.90421 1.90424 1.91552 1.91411 1.86088 1.96544 1.91112 1.90419 1.91084 1.91189 1.85721 1.96011 1.91892 1.90407 1.91556 1.90426 1.85802 2.13061 2.10233 2.04919 1.95166 1.81471 1.86554 1.90496 2.01394 1.90198 1.93786 1.94527 1.93556 1.88188 1.87898 1.88162 1.93912 1.94704 1.92721 1.88113 1.88300 1.88398 1.85015 1.89382 1.89782 1.95669 1.95564 1.90724 1.85626 1.90105 1.89942 1.95063 1.95602 1.89891 1.93332 1.93072 1.91444 1.89368 1.89381 1.89704 1.93773 1.93198 1.91489 1.89402 1.89089 1.89327 -2.92523 1.08219 -0.65738 -1.81104 2.41916 0.40859 2.98080 0.72909 -1.44422 -1.56809 0.71126 2.92593 -2.93617 1.24226 -0.83053 -3.00697 1.17130 -0.89653 1.55820 -0.57415 -2.61527 -1.56970 2.58113 0.54002 1.58976 -0.53020 -2.53370 -1.56670 2.59651 0.59302 0.03739 3.13001 -3.08928 0.00334 -3.11730 -0.99009 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0.00044 0.00079 0.00081 0.00079 0.00001 0.00003 0.00001 -0.00015 -0.00016 -0.00016 -0.00010 -0.00011 -0.00011 0.00006 0.00007 0.00007 0.00000 0.00002 0.00001 0.00002 0.00003 0.00008 0.00008 0.00011 0.00010 0.00010 0.00012 0.00012 0.00011 0.00013 0.00013 0.00012 0.00015 0.00015 0.00015 0.00015 0.00016 0.00015 0.00013 0.00014 0.00013 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00073 0.00070 0.00070 0.00073 0.00070 0.00070 0.00075 0.00072 0.00072 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 0.00014 0.00010 0.00011 0.00015 0.00012 0.00012 0.00015 0.00011 0.00012 -0.00013 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 0.00017 0.00014 0.00016 0.00013 0.00010 0.00012 0.00014 0.00011 0.00013 -0.00003 -0.00004 -0.00004 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00005 0.00002 0.00010 0.00009 0.00010 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00041 0.00045 0.00044 -0.00023 -0.00028 -0.00020 0.00032 0.00025 0.00018 -0.00048 -0.00049 -0.00048 0.00105 0.00108 0.00107 -0.00047 -0.00044 -0.00044 -0.00030 -0.00028 -0.00028 -0.00034 -0.00025 -0.00025 -0.00051 -0.00043 -0.00042 0.00000 -0.00004 0.00018 0.00014 0.00011 0.00010 0.00010 0.00009 0.00008 0.00008 0.00006 0.00005 0.00005 0.00020 0.00019 0.00015 0.00015 0.00014 0.00010 0.00015 0.00014 0.00010 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00006 -0.00005 -0.00004 0.00028 0.00024 0.00024 0.00031 0.00027 0.00027 0.00034 0.00030 0.00030 -0.00007 -0.00007 -0.00007 -0.00009 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00012 -0.00016 -0.00014 -0.00011 -0.00015 -0.00012 -0.00011 -0.00015 -0.00012 -0.00029 -0.00041 -0.00028 -0.00025 -0.00037 -0.00025 -0.00024 -0.00022 -0.00026 -0.00017 -0.00015 -0.00019 -0.00024 -0.00022 -0.00026 0.00039 0.00036 0.00041 0.00033 0.00030 0.00036 0.00035 0.00033 0.00038 0.00007 0.00009 0.00011 0.00005 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00004 -0.00004 -0.00003 -0.00008 0.00001 -0.00007 0.00000 0.00007 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00010 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00007 0.00002 0.00002 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00007 -0.00006 -0.00001 -0.00004 -0.00004 0.00007 0.00001 -0.00013 -0.00001 0.00004 0.00000 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00007 0.00003 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-0.00051 -0.00038 -0.00007 -0.00008 -0.00010 -0.00004 -0.00005 -0.00007 -0.00011 -0.00011 -0.00014 0.00035 0.00031 0.00037 0.00028 0.00024 0.00030 0.00031 0.00027 0.00033 4.29667 3.59357 3.90218 3.27443 3.32766 2.40156 2.82928 2.81751 2.80530 2.80158 2.62229 2.92118 2.09318 2.08586 2.92327 2.09275 2.08964 2.92043 2.09737 2.09109 2.91970 2.09641 2.08979 2.91747 2.09748 2.09490 2.91772 2.09674 2.09744 2.90297 2.08766 2.07874 2.09093 2.08895 2.09001 2.09080 2.08894 2.09080 2.88211 2.09162 2.09155 2.88471 2.09316 2.09107 2.08489 2.08364 2.09001 2.08617 2.08511 2.08940 1.72651 2.04194 1.75058 1.83039 2.07944 2.02228 1.68485 2.06294 2.05859 2.04536 2.05119 2.18654 1.97149 1.88482 1.88085 1.92394 1.90819 1.89253 1.98425 1.87353 1.92079 1.91389 1.91786 1.84810 1.95648 1.91689 1.89229 1.90997 1.91561 1.87056 1.96203 1.90420 1.90431 1.91554 1.91413 1.86082 1.96545 1.91110 1.90421 1.91083 1.91189 1.85721 1.96009 1.91892 1.90408 1.91563 1.90420 1.85801 2.13058 2.10229 2.04927 1.95167 1.81458 1.86553 1.90500 2.01394 1.90205 1.93787 1.94526 1.93557 1.88188 1.87898 1.88162 1.93915 1.94708 1.92715 1.88116 1.88298 1.88396 1.85018 1.89385 1.89784 1.95665 1.95561 1.90723 1.85628 1.90099 1.89944 1.95061 1.95602 1.89895 1.93333 1.93069 1.91446 1.89368 1.89383 1.89703 1.93769 1.93200 1.91490 1.89399 1.89088 1.89329 -2.92564 1.08169 -0.65786 -1.80968 2.42053 0.40995 2.98073 0.72896 -1.44430 -1.56745 0.71187 2.92655 -2.93587 1.24258 -0.83022 -3.00591 1.17241 -0.89544 1.55758 -0.57476 -2.61587 -1.57011 2.58074 0.53963 1.58948 -0.53038 -2.53387 -1.56722 2.59610 0.59261 0.03741 3.13000 -3.08903 0.00356 -3.11709 -0.98988 1.04875 -1.00683 1.12037 -3.12419 1.07198 -3.08401 -1.04537 3.10734 -1.04676 0.97995 -1.07863 1.05046 3.07717 0.94592 3.07501 -1.18147 3.13594 1.00567 -1.02050 1.00479 -1.12548 3.13153 -1.04336 3.10955 1.08338 -3.08819 1.05664 -0.97482 1.07235 -1.06600 -3.09746 -0.96640 -3.10475 1.14698 -1.04859 3.13620 1.03969 1.08184 -1.01656 -3.11307 3.11221 1.01381 -1.08270 -1.03888 -3.13847 1.04971 1.10132 -0.99827 -3.09327 3.13099 1.03140 -1.06361 -0.65037 1.34758 -2.78736 2.53939 -1.74585 0.40240 -1.04320 1.05735 -3.13336 1.02030 3.12085 -1.06986 -3.11097 -1.01042 1.08206 -1.05265 1.05204 3.14099 1.01993 3.12462 -1.06961 -3.12637 -1.02167 1.06728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.007356 0.001868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.816884e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 15 3 5 6 14 18 19 8 9 14 10 22 23 11 24 25 12 26 27 13 28 29 16 30 31 17 32 33 15 34 35 36 37 38 39 40 41 20 42 43 21 44 45 46 47 48 49 50 51 2.2737 1.9016 2.0649 1.7327 1.7609 1.2709 1.4972 1.491 1.4845 1.4825 1.3876 1.5458 1.1077 1.1038 1.5469 1.1074 1.1058 1.5454 1.1099 1.1066 1.5451 1.1094 1.1059 1.5439 1.1099 1.1086 1.544 1.1095 1.1099 1.5362 1.1047 1.1 1.1065 1.1054 1.106 1.1064 1.1054 1.1064 1.5251 1.1068 1.1068 1.5265 1.1077 1.1065 1.1033 1.1026 1.106 1.1039 1.1034 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 3 1 1 1 2 2 5 3 3 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 16 16 30 11 11 11 17 17 32 4 4 7 1 1 1 14 14 34 12 12 12 36 36 37 13 13 13 39 39 40 5 5 5 20 20 42 6 6 6 21 21 44 18 18 18 46 46 47 19 19 19 49 49 50 1 3 3 3 3 3 3 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 2 5 6 5 6 6 18 19 9 14 14 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 7 15 15 14 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 21 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 98.9226 116.9938 100.2997 104.8742 119.1408 115.8704 96.5365 118.2022 117.9483 117.1944 117.5246 125.2758 112.9561 107.9931 107.7644 110.235 109.3316 108.4339 113.6861 107.3457 110.0536 109.6639 109.8821 105.8878 112.099 109.8294 108.4197 109.4338 109.7553 107.1757 112.4185 109.1035 109.1048 109.751 109.6705 106.6206 112.6115 109.4988 109.1023 109.4829 109.543 106.4104 112.3059 109.9462 109.0949 109.7537 109.1059 106.4565 122.0752 120.4547 117.4101 111.8216 103.9755 106.8877 109.1463 115.3903 108.9753 111.0313 111.4556 110.8996 107.8237 107.6577 107.809 111.1033 111.5569 110.4213 107.7811 107.8879 107.9439 106.0056 108.5079 108.7369 112.1101 112.0499 109.277 106.3559 108.922 108.8287 111.7628 112.0718 108.7996 110.7714 110.6223 109.6896 108.4998 108.5074 108.6922 111.0236 110.6941 109.7149 108.5192 108.3399 108.4762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 3 3 3 1 2 6 1 2 5 3 3 3 3 3 3 9 9 9 14 14 14 8 8 8 14 14 14 8 8 9 9 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 4 4 4 7 7 7 5 5 5 42 42 42 43 43 43 6 6 6 44 44 44 45 45 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 3 3 15 15 15 5 5 5 6 6 6 18 18 18 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 2 5 6 14 34 35 18 18 18 19 19 19 20 42 43 21 44 45 10 22 23 10 22 23 11 24 25 11 24 25 4 15 4 15 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 1 34 35 1 34 35 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 -167.6031 62.0049 -37.6654 -103.7647 138.6076 23.4104 170.787 41.7739 -82.7479 -89.8447 40.7522 167.6435 -168.2304 71.176 -47.5859 -172.2865 67.1108 -51.3672 89.2782 -32.8966 -149.844 -89.9372 147.888 30.9406 91.0868 -30.3784 -145.1701 -89.7655 148.7694 33.9776 2.1423 179.3364 -177.0029 0.1912 -178.6083 -56.7277 60.0776 -57.6994 64.1812 -179.0135 61.4091 -176.7103 -59.905 178.017 -59.9943 56.1296 -61.8186 60.17 176.294 54.1808 176.1694 -67.7066 179.6802 57.6235 -58.4677 57.5738 -64.4829 179.4259 -59.7771 178.1662 62.075 -176.9985 60.4874 -55.9068 61.3812 -61.133 -177.5272 -55.4331 -177.9472 65.6586 -60.0721 179.6985 59.577 61.9936 -58.2358 -178.3573 178.3257 58.0963 -62.0252 -59.5247 -179.8175 60.1454 63.0983 -57.1946 -177.2316 179.3899 59.0971 -60.9399 -37.2397 77.2416 -159.68 145.5183 -100.0003 23.078 -59.7668 60.5862 -179.5226 58.4615 178.8145 -61.2943 -178.2392 -57.8862 62.005 -60.3326 60.2597 179.9444 58.4218 179.0141 -61.3012 -179.1455 -58.5532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.2584609999998 AuxInfo=1/0/N:16,17,20,21,12,13,18,19,10,11,8,9,15,14,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:51SS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s10;s11;s4s7;s1s14;s12;s13;s5;s6;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3354143 0.1435472 0.1247538 -18.71902 -14.01824 -9.98833 -9.96486 -9.96268 -9.93744 -9.93704 -9.92361 -9.89891 -9.89732 -9.89296 -9.88989 -9.88889 -9.88884 -9.88740 -9.87684 -7.69917 -7.66587 -6.46922 -5.72296 -5.71673 -5.70710 -5.69080 -5.67840 -5.67786 -4.68544 -4.68426 -4.68395 -0.99693 -0.96271 -0.95406 -0.84532 -0.76972 -0.73192 -0.72523 -0.71638 -0.69762 -0.69422 -0.66783 -0.65431 -0.62735 -0.58948 -0.58502 -0.57094 -0.56623 -0.53230 -0.52132 -0.51807 -0.48432 -0.47947 -0.46235 -0.45203 -0.43578 -0.43525 -0.42626 -0.41960 -0.41665 -0.41078 -0.40428 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.5567 7.0222 0.0372 7.0443 -153.2201 -169.0068 -143.2154 -7.4705 -2.3024 0.4435 1.9274 -13.8594 11.9320 -7.4705 -2.3024 0.4435 184.1962 149.1297 6.8302 63.3647 87.2914 13.7555 47.8991 28.6988 4.7859 2.8214 -8533.3701 -3139.8959 -1444.9008 -480.8768 -224.1953 -262.1598 42.3009 -59.4170 16.1270 -2003.7219 -1660.3748 -753.3920 7.4320 -45.1530 -99.6507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.2584609999998 AuxInfo=1/0/N:16,17,20,21,12,13,18,19,10,11,8,9,15,14,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:51SS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s10;s11;s4s7;s1s14;s12;s13;s5;s6;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3059850 0.1266730 0.1138959 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= 274 274 275 275 276 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 94056 LenC2= 16615 LenP2D= 48206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.13D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1967.26461010241 -1966.74134707634 0.523263026068 -1967.47659708187 -0.735250005529 -1967.48550066837 -0.008903586499 -1967.81082200068 -0.325321332313 -1967.88910055594 -0.078278555260 -1967.89910577531 -0.010005219370 -1967.90141506637 -0.002309291062 -1967.90165552321 -0.000240456836 -1967.90171399399 -0.000058470780 -1967.90172688014 -0.000012886152 -1967.90180224838 -0.000075368245 -1967.90180322766 -0.000000979271 -1967.90180276833 0.000000459326 -1967.90180417612 -0.000001407790 -1967.90180430017 -0.000000124051 -1967.90180430336 -0.000000003190 -1967.90180430367 -0.000000000315 -1967.90180430363 0.000000000044 -1967.90180430 19 1.962018473467e+03 -9.531796504585e+03 3.155718229231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19012579e-01 2.76273675e+00 1.46285989e-02 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 16 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000134780 -0.052016138 0.032635602 -0.066573313 -0.034190065 -0.029485745 0.019799576 0.002152265 0.014349921 0.022379104 -0.064968109 -0.019612523 0.025594171 0.006586617 -0.023494584 -0.004889998 0.029248269 0.013983101 -0.001855511 0.004268018 -0.003009238 -0.006200464 -0.008006911 0.003276938 0.002200534 -0.005198369 0.002986802 -0.000388343 -0.003730444 -0.002423085 -0.003047386 0.000555736 -0.001667985 0.000582636 -0.000860021 -0.001338229 0.000847631 0.001390159 0.001593854 0.006710502 0.062477072 0.011751096 0.008356810 0.022386205 0.016216503 0.005716706 -0.000869450 -0.001935841 -0.004524382 0.004744329 -0.000035336 0.010056798 0.002162105 -0.008207844 -0.002775966 0.009919182 0.010326623 0.007029451 0.003738762 -0.004960599 -0.000663396 0.008685531 0.001711443 -0.000318577 0.001555318 0.002387344 -0.001158415 0.007288995 0.006769861 -0.003242496 -0.004543133 -0.001032875 0.000912961 0.001288443 -0.002590986 0.000050827 0.003333811 -0.000484499 -0.001183689 -0.000496443 -0.002352930 0.004143806 0.005619510 0.012350523 0.004244593 0.003081495 -0.002036598 -0.000762495 0.001534315 -0.000447690 -0.000885576 -0.000219481 0.000623197 0.001111909 -0.000207357 -0.000413873 -0.000231113 0.000100123 0.001360231 -0.000838634 -0.002816289 -0.005005520 -0.000456600 -0.009843004 -0.003507204 -0.000363740 0.006261104 0.003265872 0.005642243 -0.000082325 -0.003655327 -0.000274512 -0.004796475 0.003914041 0.000920938 -0.002554965 -0.006747095 -0.001146947 0.006972342 -0.000404545 0.004252806 0.003221518 -0.003800356 -0.002545250 0.000853061 -0.001378910 -0.002139850 0.003396876 -0.000290883 -0.002556572 0.002106547 -0.003089468 -0.002189657 -0.001380156 0.000713834 -0.004753174 -0.002328131 -0.007782250 -0.000023948 -0.003775331 -0.000643236 -0.001770698 0.003234315 -0.006633260 0.000056500 -0.002743778 0.003889109 -0.007062017 -0.005515741 0.003769838 -0.005922559 0.002980093 0.000592780 0.066573313 0.012849305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1967.96393230110 -1967.96398506324 -0.000052762140 -1967.96398261664 0.000002446602 -1967.96394007299 0.000042543646 -1967.96394049809 -0.000000425099 -1967.96394066591 -0.000000167820 -1967.96394239859 -0.000001732680 -1967.96394244236 -0.000000043769 -1967.96394244545 -0.000000003085 -1967.96394244555 -0.000000000103 -1967.96394244569 -0.000000000146 -1967.96394244568 0.000000000012 -1967.96394245 12 1.960428227235e+03 -9.311767659065e+03 3.046742492637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -88.107552 -88.066695 -76.493342 -18.802474 -18.798983 -18.723572 -14.030554 -9.995734 -9.964522 -9.960926 -9.943888 -9.942737 -9.926881 -9.904517 -9.902070 -9.896838 -9.896086 -9.893101 -9.891416 -9.889683 -9.881694 -7.707207 -7.667202 -6.463969 -5.731028 -5.726307 -5.715716 -5.693620 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0.180153 0.181791 0.182705 0.183750 0.188312 0.191328 0.193203 0.200025 0.203387 0.217331 0.219649 0.223313 0.231074 0.236752 0.238629 0.245066 0.250743 0.254354 0.258299 0.265217 0.271611 0.274927 0.277635 0.286047 0.293484 0.301504 0.306599 0.313094 0.316671 0.319779 0.326440 0.330313 0.332328 0.344940 0.349259 0.353274 0.364181 0.372025 0.373025 0.388587 0.388820 0.394508 0.410314 0.418161 0.425019 0.436622 0.442055 0.443344 0.453912 0.458829 0.470873 0.481953 0.488559 0.490927 0.494933 0.496348 0.508969 0.519228 0.546535 0.555725 0.571906 0.584601 0.591391 0.601006 0.612701 0.619660 0.629010 0.654530 0.661886 0.678797 0.709111 0.723937 0.739655 0.779002 0.782905 0.799454 0.823513 0.832276 0.839047 0.853416 0.856411 0.860864 0.877596 0.880940 0.911111 0.917346 0.926318 0.938587 0.945532 0.957373 0.963623 0.979394 0.984826 0.997747 1.007273 1.010486 1.021484 1.039819 1.051517 1.062080 1.069416 1.075826 1.079947 1.081396 1.086364 1.092413 1.101303 1.109466 1.115325 1.129085 1.133901 1.146054 1.169071 1.179302 1.194303 1.197865 1.202286 1.217273 1.236731 1.246757 1.264418 1.287325 1.332437 1.353374 1.395614 1.507960 1.534688 1.548209 1.634617 1.715375 4.609411 4.657545 4.709901 5.119305 5.128339 5.136435 5.140437 5.189633 5.227664 6.259801 7.282956 7.384676 22.412406 22.466765 22.482719 22.489097 22.509096 22.577698 22.599187 22.602800 22.611837 22.616494 22.638293 22.648083 22.671284 22.686924 31.512416 41.425090 41.485810 41.574259 166.626243 191.471752 191.615792 121.096162 121.096324 106.132521 29.118451 29.118107 29.117597 22.046378 15.958218 15.960460 15.960372 15.955279 15.958248 15.958082 15.956728 15.958937 15.957107 15.956563 15.959056 15.957776 15.957597 15.957716 18.394459 18.393013 15.607526 17.454210 17.461482 17.475866 17.448481 17.469783 17.470009 14.671299 14.675621 14.675088 2.513638 2.403000 2.649983 2.070943 1.799112 1.395849 1.473343 1.612816 1.568851 1.978289 1.508063 1.691332 1.882173 1.515885 1.649022 1.583128 1.582434 1.242524 1.565906 1.732701 1.445625 1.608171 1.309320 1.195691 1.121950 1.292211 1.458915 1.068563 0.959025 1.329160 1.218976 1.496183 1.097495 1.464810 1.121961 1.141510 1.256571 1.320664 1.321582 1.235200 1.438173 1.486647 1.386678 1.329988 1.357400 1.397137 1.553885 1.222196 1.444940 1.370874 1.740296 1.642769 1.577695 1.273027 1.462193 1.106068 2.099658 2.114852 1.905438 1.820651 1.884401 2.114222 2.267836 2.987694 2.195716 2.506849 2.485072 2.210527 2.266262 1.077306 1.150030 1.410754 1.384005 1.478015 1.363632 1.344034 1.270640 1.139563 1.237291 1.192989 1.171466 1.397224 1.103772 1.085917 1.321561 1.259177 1.237164 1.102131 1.218314 1.147583 1.333081 1.211043 1.183805 1.172617 1.232281 1.131237 1.186451 1.293028 1.057957 1.088971 1.238586 1.241697 1.234130 1.335222 1.185215 1.152513 1.355189 1.397084 1.255775 1.425723 1.417340 1.587433 1.357459 1.319071 1.375804 1.557382 1.486164 1.296382 1.548889 1.315076 1.436840 1.741605 1.529468 1.550855 1.299951 1.665170 1.935503 1.376984 1.686152 1.677547 1.768563 1.670665 1.772191 1.689127 1.886190 1.769608 1.823514 2.078510 1.670319 2.088774 1.832022 2.393916 2.482214 2.515575 2.513481 2.546486 2.093181 2.565719 2.378858 2.335141 2.452041 2.086281 2.294283 2.604183 2.834680 2.042500 2.233702 2.108580 2.380962 2.438665 2.452018 2.239323 2.318501 2.375233 2.499098 2.610196 2.614747 2.440172 2.271714 2.617823 2.553135 2.572940 2.579235 2.652486 2.644147 2.721887 2.712018 2.988196 2.950696 2.804128 2.971041 2.917987 2.838584 2.850965 2.964300 2.978452 2.964674 2.978322 2.875581 2.890789 3.011606 2.899565 2.926297 2.878638 2.899180 2.605725 2.763465 2.660090 2.692656 2.784552 2.642433 2.598070 2.659235 2.765326 2.762604 2.698900 2.763807 2.770572 2.708844 2.672075 2.669508 2.706006 2.722884 2.741317 2.722198 2.695531 2.760430 2.705781 2.854049 2.854036 2.843625 2.994921 2.982278 3.751931 4.518494 3.179070 5.123714 5.096114 11.880963 11.550993 11.503291 13.829156 13.827441 13.838857 13.847374 13.767895 13.760392 25.401732 29.517094 29.692597 57.407354 57.405115 57.406066 57.411791 57.415016 57.401444 57.400496 57.390228 57.384113 57.382231 57.387275 57.385003 57.374385 57.379653 80.072444 105.851552 105.849302 105.844303 431.458695 494.972852 495.176771 1.960428227235D+03 PT18608.900S 2017-11-22T00:02:00.000+01:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74109 1.22726 0.97858 1.00691 1.08697 0.85098 1.79783 1.79664 1.80184 0.21053 0.21101 0.20982 0.69919 0.67985 0.75097 0.53743 0.56125 0.65883 0.74109 1.22728 0.97806 1.00877 1.07355 0.94194 1.79253 1.80196 1.80225 0.21201 0.21060 0.21056 0.62811 0.74103 0.74494 0.48262 0.78843 0.79148 0.74228 1.22725 0.95414 1.02526 1.01999 0.52643 1.83315 1.83045 1.83085 0.16187 0.16443 0.16447 0.63855 0.58161 0.57921 0.43912 0.36508 0.47220 1.13242 0.85926 0.96833 0.84082 1.20256 1.11559 1.09984 0.37951 0.25533 0.37335 1.13236 0.85939 0.93152 0.95193 1.14142 1.26579 1.03331 0.42142 0.46882 0.23392 1.13234 0.85944 0.92710 0.95177 1.09147 1.10795 1.24395 0.33558 0.35493 0.47673 1.15923 0.83104 0.82044 0.70487 1.03531 0.94639 1.08514 0.22012 0.02638 0.29686 1.17434 0.81419 0.73148 0.65303 0.80458 0.96922 0.85082 0.03869 0.22077 0.12651 1.17433 0.81419 0.72967 0.66649 0.91666 0.79238 0.91966 0.16283 0.09306 0.18069 1.17430 0.81421 0.72749 0.59889 0.85633 0.92194 0.88338 0.02578 0.19708 0.14064 1.17426 0.81405 0.72323 0.63129 0.89760 0.87209 0.90166 0.10424 0.04150 0.13977 1.17428 0.81430 0.72418 0.60126 0.86005 0.91950 0.88370 0.03906 0.18956 0.13654 1.17427 0.81427 0.72322 0.60540 0.88603 0.87280 0.90561 0.13224 0.09182 0.17166 1.17446 0.81416 0.78998 0.17653 0.85562 0.85785 0.80674 0.05946 0.03236 0.11403 1.17422 0.81410 0.71085 0.87479 0.85533 0.91689 0.92351 0.12173 0.21706 0.22987 1.17422 0.81434 0.72627 0.67515 0.88665 0.92296 0.90973 0.15823 0.23492 0.20614 1.17422 0.81426 0.72451 0.69099 0.88753 0.92066 0.90990 0.15680 0.22418 0.20143 1.17444 0.81424 0.75136 0.58738 0.92798 0.93075 0.72069 0.11294 0.15831 0.02956 1.17444 0.81426 0.75088 0.58393 0.73900 0.87117 0.96752 0.05768 0.08157 0.17496 1.17420 0.81429 0.72657 0.68575 0.87539 0.92695 0.92400 0.13091 0.21722 0.18839 1.17420 0.81425 0.72544 0.68604 0.92819 0.87829 0.92147 0.21541 0.12839 0.20042 0.51426 0.28813 0.50174 0.24458 0.51196 0.27718 0.51496 0.26285 0.51585 0.30057 0.51131 0.26323 0.51417 0.29263 0.50909 0.23963 0.51512 0.29474 0.51344 0.28024 0.51481 0.28547 0.51484 0.28728 0.49981 0.19811 0.50101 0.18626 0.51530 0.27330 0.51532 0.26478 0.51434 0.26604 0.51535 0.26893 0.51540 0.26094 0.51955 0.27092 0.51709 0.27701 0.51141 0.24201 0.51288 0.25003 0.51390 0.26612 0.51276 0.26939 0.50960 0.24663 0.51218 0.27790 0.51038 0.25847 0.51496 0.26352 0.51127 0.27003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S S P O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.193018 -0.177200 0.443642 -0.227015 -0.439874 -0.481273 -0.125788 -0.383624 -0.449966 -0.340045 -0.299680 -0.342432 -0.377319 0.318811 -0.838352 -0.708608 -0.704480 -0.207659 -0.215414 -0.663681 -0.672099 0.197605 0.253680 0.210858 0.222195 0.183585 0.225461 0.193197 0.251279 0.190141 0.206314 0.199715 0.197885 0.302079 0.312730 0.211399 0.219904 0.219623 0.215717 0.223666 0.209522 0.205908 0.246582 0.237089 0.219980 0.217859 0.243762 0.209924 0.231151 0.221524 0.218706 0.00000 -18.72357 -14.03055 -9.99573 -9.96452 -9.96093 -9.94389 -9.94274 -9.92688 -9.90452 -9.90207 -9.89684 -9.89609 -9.89310 -9.89142 -9.88968 -9.88169 -7.70721 -7.66720 -6.46397 -5.73103 -5.72631 -5.71572 -5.69362 -5.67981 -5.67969 -4.68052 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0.25074 0.25435 0.25830 0.26522 0.27161 0.27493 0.27764 0.28605 0.29348 0.30150 0.30660 0.31309 0.31667 0.31978 0.32644 0.33031 0.33233 0.34494 0.34926 0.35327 0.36418 0.37203 0.37302 0.38859 0.38882 0.39451 0.41031 0.41816 0.42502 0.43662 0.44205 0.44334 0.45391 0.45883 0.47087 0.48195 0.48856 0.49093 0.49493 0.49635 0.50897 0.51923 0.54653 0.55573 0.57191 0.58460 0.59139 0.60101 0.61270 0.61966 0.62901 0.65453 0.66189 0.67880 0.70911 0.72394 0.73965 0.77900 0.78290 0.79945 0.82351 0.83228 0.83905 0.85342 0.85641 0.86086 0.87760 0.88094 0.91111 0.91735 0.92632 0.93859 0.94553 0.95737 0.96362 0.97939 0.98483 0.99775 1.00727 1.01049 1.02148 1.03982 1.05152 1.06208 1.06942 1.07583 1.07995 1.08140 1.08636 1.09241 1.10130 1.10947 1.11533 1.12909 1.13390 1.14605 1.16907 1.17930 1.19430 1.19786 1.20229 1.21727 1.23673 1.24676 1.26442 1.28732 1.33244 1.35337 1.39561 1.50796 1.53469 1.54821 1.63462 1.71538 4.60941 4.65754 4.70990 5.11930 5.12834 5.13643 5.14044 5.18963 5.22766 6.25980 7.28296 7.38468 22.41241 22.46676 22.48272 22.48910 22.50910 22.57770 22.59919 22.60280 22.61184 22.61649 22.63829 22.64808 22.67128 22.68692 31.51242 41.42509 41.48581 41.57426 166.62624 191.47175 191.61579 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10755 -88.06669 -76.49334 -18.80247 -18.79898 -18.72357 -14.03055 -9.99573 -9.96452 -9.96093 -9.94389 -9.94274 -9.92688 -9.90452 -9.90207 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6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74117 1.22716 0.98007 1.00646 1.09852 0.88151 1.79506 1.79395 1.80281 0.21175 0.21220 0.21054 0.65005 0.63138 0.74911 0.54984 0.57117 0.76129 0.74114 1.22721 0.97897 1.00903 1.08226 0.93001 1.78891 1.80134 1.80261 0.21327 0.21142 0.21143 0.56614 0.72212 0.73541 0.51116 0.83225 0.87109 0.74240 1.22707 0.95706 1.02401 1.01598 0.63030 1.83002 1.82769 1.82816 0.16380 0.16572 0.16636 0.57495 0.53183 0.52286 0.44250 0.33850 0.45403 1.13252 0.85918 0.97199 0.86641 1.21064 1.08584 1.07896 0.39409 0.27570 0.39090 1.13252 0.85929 0.94459 0.96417 1.10832 1.22598 1.04017 0.44137 0.44871 0.30044 1.13251 0.85931 0.94171 0.96570 1.15604 1.07616 1.13953 0.40150 0.41701 0.39593 1.15922 0.83106 0.82196 0.69599 1.00646 0.94951 1.11421 0.17037 0.01271 0.34038 1.17433 0.81419 0.73353 0.64681 0.78257 0.97072 0.87828 0.03131 0.21285 0.14080 1.17433 0.81419 0.73105 0.66319 0.92650 0.79124 0.91280 0.17949 0.08060 0.15949 1.17431 0.81424 0.72702 0.60464 0.85128 0.92615 0.87795 0.02912 0.19723 0.13761 1.17429 0.81420 0.72524 0.61843 0.90258 0.88267 0.87650 0.12988 0.08695 0.11340 1.17430 0.81431 0.72393 0.60921 0.85094 0.91882 0.88184 0.04468 0.18592 0.13555 1.17430 0.81429 0.72392 0.60886 0.89219 0.87196 0.88710 0.11789 0.10061 0.13748 1.17453 0.81422 0.78949 0.20773 0.85894 0.84569 0.78034 0.02985 0.02868 0.14470 1.17430 0.81409 0.71010 0.89217 0.85228 0.88228 0.92159 0.14295 0.20823 0.23624 1.17426 0.81436 0.72488 0.68625 0.88592 0.91809 0.89571 0.17090 0.23487 0.19097 1.17426 0.81435 0.72444 0.69181 0.89655 0.91264 0.89077 0.19416 0.21661 0.18601 1.17447 0.81423 0.75129 0.60293 0.91604 0.90032 0.74701 0.11672 0.14437 0.04323 1.17446 0.81427 0.74999 0.59840 0.81583 0.92548 0.82651 0.11228 0.09378 0.10463 1.17423 0.81436 0.72753 0.68062 0.88737 0.93760 0.89277 0.14948 0.23195 0.15982 1.17423 0.81437 0.72764 0.67597 0.92830 0.86146 0.92571 0.21472 0.11170 0.21317 0.51551 0.28482 0.50847 0.23615 0.51470 0.26596 0.51659 0.26776 0.51367 0.30780 0.51154 0.25522 0.51278 0.30385 0.51029 0.24504 0.51411 0.29836 0.51331 0.28048 0.51396 0.29316 0.51387 0.29742 0.50282 0.20615 0.50587 0.18350 0.51106 0.28129 0.51125 0.27168 0.51052 0.27183 0.51079 0.27844 0.51121 0.27191 0.51037 0.27073 0.51473 0.26563 0.51142 0.25265 0.51403 0.26778 0.51089 0.25021 0.50940 0.25818 0.50764 0.25015 0.50637 0.28498 0.50918 0.27134 0.50822 0.26113 0.50627 0.27790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S S P O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.125983 -0.235770 0.556768 -0.266251 -0.465570 -0.485415 -0.101872 -0.385397 -0.432883 -0.339534 -0.324160 -0.339500 -0.328596 0.325832 -0.834234 -0.696219 -0.701604 -0.210615 -0.215616 -0.655723 -0.647278 0.199663 0.255376 0.219336 0.215650 0.178533 0.233234 0.183373 0.244677 0.187524 0.206214 0.192880 0.188709 0.291033 0.310635 0.207646 0.217068 0.217647 0.210769 0.216875 0.218902 0.219647 0.235937 0.218184 0.238905 0.232419 0.242202 0.208652 0.219479 0.230655 0.215828 0.00000 2.61307574e-01 2.83806762e+00 4.62110886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6642 7.2136 1.1746 7.3388 -153.9813 -169.8342 -140.9291 -5.4337 -5.8122 -1.7295 0.9336 -14.9193 13.9858 -5.4337 -5.8122 -1.7295 213.8526 149.4159 32.3963 68.9546 92.3657 41.3795 34.7833 33.6461 21.4507 5.4718 -9446.0754 -3221.1303 -1791.2313 -501.1447 -551.3383 -290.2488 2.9583 -307.5074 -12.8419 -2195.1928 -1833.4017 -836.6999 -6.8947 -135.9489 -116.4550 0 -1967.9639424 6.146E-9 6.238E-6 0.6940929,-11.0921653,10.3980724,-4.0398495,-4.3212543,-1.2858605 C01 [X(C14H30N1O3P1S2)] 0.2613076 2.8380676 0.4621109 @ -0.000007871 -0.000013770 -0.000002320 -0.000017354 -0.000006050 -0.000002943 -0.000005945 -0.000000744 0.000018476 -0.000002680 0.000010135 0.000009740 0.000030430 0.000013564 -0.000011031 0.000003484 -0.000004954 0.000009738 0.000010086 -0.000009792 -0.000012697 -0.000001042 0.000002943 0.000007572 -0.000006567 0.000003870 0.000001766 0.000000031 0.000002909 -0.000002007 -0.000002562 0.000005818 0.000010071 0.000000219 -0.000001034 0.000001689 0.000001297 -0.000004494 -0.000006570 -0.000008950 -0.000000281 -0.000013167 0.000015696 0.000012584 0.000019127 -0.000000701 0.000002562 -0.000000326 0.000006100 0.000002009 0.000001913 -0.000011658 -0.000017645 0.000010238 0.000003083 0.000004915 -0.000004125 0.000003385 0.000008156 -0.000002074 -0.000010047 0.000001934 -0.000004504 -0.000001706 -0.000000419 -0.000002243 -0.000001398 -0.000001772 0.000002578 -0.000003157 0.000003608 -0.000005988 0.000002398 0.000000945 0.000002216 0.000000995 -0.000000035 0.000001108 0.000000077 0.000000877 0.000002794 0.000001653 -0.000004622 -0.000002173 0.000007258 0.000005474 -0.000010366 -0.000000226 -0.000000148 0.000000029 0.000000494 0.000000240 0.000000324 0.000003051 -0.000000949 -0.000002860 -0.000001019 0.000001875 -0.000004708 -0.000004426 -0.000003687 -0.000000855 -0.000005072 0.000002887 0.000002072 0.000000505 0.000000898 -0.000001063 -0.000000754 0.000000101 0.000000699 0.000000346 0.000001930 0.000001594 -0.000002012 -0.000002182 -0.000004225 -0.000002952 -0.000003658 -0.000004436 -0.000002852 -0.000004748 0.000002514 0.000000896 0.000001380 -0.000006020 0.000000867 0.000000369 0.000000241 0.000003286 0.000003928 0.000001928 -0.000001046 -0.000001697 -0.000001481 -0.000001093 -0.000003429 -0.000000012 -0.000000966 -0.000006261 0.000001433 0.000000079 -0.000008593 0.000002225 0.000002715 0.000002264 -0.000002413 0.000002237 0.000000969 -0.000002357 0.000003388 0.000001819 0.000000881 325.2584609999998 AuxInfo=1/0/N:16,17,20,21,12,13,18,19,10,11,8,9,15,14,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:51SS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s10;s11;s4s7;s1s14;s12;s13;s5;s6;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000216824 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C14H30NO3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.2584609999998 0 1 AuxInfo=1/0/N:16,17,20,21,12,13,18,19,10,11,8,9,15,14,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:51SS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s10;s11;s4s7;s1s14;s12;s13;s5;s6;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2893.inp" -scrdir="/scratch/" chk=000216824-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 000216824 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 32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000059 0.076013 0.023980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.527312e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2336.6330006450 294 660 294 96 96 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 51 51 51 1.00e+00 60 F C14H30NO3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.2584609999998 AuxInfo=1/0/N:16,17,20,21,12,13,18,19,10,11,8,9,15,14,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:51SS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s10;s11;s4s7;s1s14;s12;s13;s5;s6;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3059850 0.1266730 0.1138959 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= 19701 NPrTT= 94056 LenC2= 16615 LenP2D= 48206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.13D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1967.30221967515 -1966.70444480907 0.597774866077 -1967.50019016389 -0.795745354824 -1965.75988237980 1.740307784099 -1967.87387550936 -2.113993129562 -1967.87633065026 -0.002455140899 -1967.95794967686 -0.081619026599 -1967.96228848841 -0.004338811555 -1967.96415290129 -0.001864412883 -1967.96422505105 -0.000072149756 -1967.96422739782 -0.000002346769 -1967.96392331582 0.000304081997 -1967.96392487316 -0.000001557342 -1967.96392355408 0.000001319087 -1967.96392560791 -0.000002053839 -1967.96392573211 -0.000000124193 -1967.96392573381 -0.000000001698 -1967.96392573483 -0.000000001021 -1967.96392573478 0.000000000046 -1967.96392573484 -0.000000000057 -1967.96392573 20 1.960428387451e+03 -9.311768051173e+03 3.046742737342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 4.76D+02 7.37D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 3.47D+02 5.00D+00. 153 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.42D+00 1.73D-01. 153 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 4.56D-04 1.61D-03. 72 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 6.58D-08 1.99D-05. 6 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 4.61D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.25D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 693 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.081 -7.449 225.114 7.985 0.598 201.547 499.787 -25.772 427.203 45.478 1.081 343.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7519.600S 2017-11-22T00:33:40.000+01:00 -88.10755 -88.06669 -76.49333 -18.80246 -18.79897 -18.72357 -14.03057 -9.99572 -9.96453 -9.96092 -9.94388 -9.94275 -9.92688 -9.90452 -9.90208 -9.89685 -9.89608 -9.89310 -9.89141 -9.88969 -9.88169 -7.70721 -7.66720 -6.46396 -5.73103 -5.72631 -5.71572 -5.69362 -5.67981 -5.67968 -4.68051 -4.68011 -4.67936 -0.96236 -0.93959 -0.93085 -0.85165 -0.73878 -0.72831 -0.71635 -0.70774 -0.69172 -0.67303 -0.66747 -0.65310 -0.61544 -0.58796 -0.58339 -0.57014 -0.56369 -0.53049 -0.52189 -0.51894 -0.48324 -0.46508 -0.45825 -0.44488 -0.43555 -0.42960 -0.42052 -0.41867 -0.41506 -0.40625 -0.40013 -0.38413 -0.38004 -0.37741 -0.37263 -0.36293 -0.35804 -0.35535 -0.35050 -0.34710 -0.34323 -0.34222 -0.33491 -0.32946 -0.32177 -0.31630 -0.31556 -0.30669 -0.30601 -0.29998 -0.29636 -0.29439 -0.29105 -0.28956 -0.28673 -0.27939 -0.25667 -0.25611 -0.22762 -0.21619 -0.21294 -0.19971 -0.19530 -0.10468 -0.04597 -0.03202 -0.02554 -0.00336 0.02552 0.05632 0.06292 0.06700 0.07592 0.08103 0.08164 0.08419 0.09063 0.09298 0.10286 0.11088 0.11178 0.11890 0.12502 0.12982 0.13417 0.14341 0.14421 0.14811 0.15035 0.15133 0.15499 0.15927 0.16252 0.16567 0.16916 0.17254 0.17634 0.17799 0.18014 0.18179 0.18271 0.18375 0.18832 0.19132 0.19320 0.20002 0.20339 0.21732 0.21964 0.22332 0.23107 0.23675 0.23862 0.24505 0.25074 0.25436 0.25829 0.26520 0.27161 0.27493 0.27766 0.28605 0.29348 0.30149 0.30659 0.31312 0.31668 0.31976 0.32643 0.33032 0.33233 0.34493 0.34925 0.35329 0.36416 0.37203 0.37302 0.38859 0.38882 0.39451 0.41030 0.41817 0.42501 0.43662 0.44205 0.44332 0.45390 0.45882 0.47088 0.48195 0.48854 0.49092 0.49490 0.49632 0.50896 0.51926 0.54657 0.55573 0.57189 0.58462 0.59141 0.60103 0.61272 0.61967 0.62901 0.65456 0.66191 0.67882 0.70913 0.72394 0.73970 0.77903 0.78290 0.79949 0.82353 0.83234 0.83907 0.85342 0.85642 0.86086 0.87759 0.88094 0.91111 0.91734 0.92631 0.93859 0.94554 0.95736 0.96361 0.97939 0.98482 0.99774 1.00727 1.01048 1.02148 1.03982 1.05153 1.06208 1.06941 1.07582 1.07995 1.08140 1.08638 1.09241 1.10130 1.10947 1.11531 1.12909 1.13389 1.14605 1.16907 1.17930 1.19430 1.19785 1.20228 1.21727 1.23673 1.24676 1.26440 1.28729 1.33243 1.35336 1.39562 1.50799 1.53469 1.54818 1.63462 1.71537 4.60940 4.65754 4.70993 5.11928 5.12837 5.13643 5.14045 5.18962 5.22765 6.25982 7.28295 7.38467 22.41241 22.46676 22.48272 22.48910 22.50909 22.57770 22.59919 22.60280 22.61184 22.61650 22.63829 22.64808 22.67128 22.68692 31.51240 41.42510 41.48582 41.57426 166.62625 191.47176 191.61579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S S P O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.125914 -0.235832 0.557078 -0.266213 -0.465561 -0.485475 -0.101749 -0.385558 -0.433382 -0.339477 -0.324069 -0.339491 -0.328589 0.325804 -0.834141 -0.696184 -0.701697 -0.210789 -0.215684 -0.655672 -0.647220 0.199701 0.255423 0.219477 0.215744 0.178542 0.233207 0.183369 0.244697 0.187511 0.206207 0.192901 0.188702 0.291021 0.310621 0.207637 0.217064 0.217634 0.210794 0.216891 0.218935 0.219651 0.235961 0.218221 0.238896 0.232403 0.242190 0.208646 0.219479 0.230641 0.215822 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 21 S S P O O O N C C C C C C C C C C C C C C 0.125914 -0.235832 0.557078 -0.266213 -0.465561 -0.485475 -0.101749 0.069566 0.001838 0.072272 0.103996 0.054227 0.053015 0.325804 -0.232499 -0.053849 -0.055077 0.244823 0.241433 0.027566 0.018722 0.00000 -4.72562408e-01 2.79259055e+00 -5.61049015e-01 2.91080956e+02 -7.44934030e+00 2.25114320e+02 7.98460517e+00 5.97916117e-01 2.01547153e+02 -8.9189 -5.7186 -0.0018 -0.0005 0.0006 3.9315 10.0257 16.1808 26.2242 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 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