Gaussian 09 GINC-KIMIK2035 CBGUSER 000272011 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,6,7,10,11,8,9,14,15,12,13,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,19.1,20.1/rA:40O1O1NNCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s3s6;s3s7;s1s4s8;s2s4s9;s3;s14;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6796.inp" -scrdir="/scratch/" chk=000272011.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 000272011 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 12 13 10 11 14 12 13 35 6 7 8 9 10 21 22 11 23 24 12 25 26 13 27 28 29 30 31 32 15 33 34 16 17 18 36 19 37 20 38 20 39 40 1.2119 1.2123 1.4993 1.4999 1.5022 1.4251 1.4249 1.0313 1.5447 1.5462 1.5487 1.5457 1.5352 1.1104 1.1056 1.5366 1.1046 1.1108 1.5048 1.1129 1.1119 1.5045 1.1113 1.1133 1.1113 1.1149 1.113 1.1112 1.5109 1.1127 1.1166 1.4023 1.4034 1.3983 1.0877 1.3964 1.0909 1.3979 1.0886 1.3993 1.0887 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 12 12 13 6 6 6 7 7 8 5 5 5 10 10 21 5 5 5 11 11 23 5 5 5 12 12 25 5 5 5 13 13 27 3 3 3 6 6 29 3 3 3 7 7 31 1 1 4 2 2 4 3 3 3 15 15 33 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 14 14 13 35 35 7 8 9 8 9 9 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 4 8 8 4 9 9 15 33 34 33 34 34 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 110.7555 111.0 110.1008 125.276 117.3308 117.3611 108.7719 109.7459 111.2552 108.6637 110.1655 108.2002 112.4843 109.1938 111.0439 108.6521 109.395 105.8271 112.4177 111.0715 108.9784 109.532 108.4852 106.1256 114.2311 110.4121 110.4155 108.5822 108.2041 104.5157 114.2583 110.4558 110.0458 108.3824 108.5478 104.6907 109.7803 113.0653 107.6678 110.4264 109.1448 106.6092 109.562 107.8511 113.1652 109.0095 110.3213 106.7953 118.3126 124.8285 116.8455 118.3038 124.8049 116.8791 110.675 112.8665 107.7958 110.7997 108.1403 106.3142 119.9309 120.3204 119.7322 119.9679 120.4005 119.6316 120.0486 119.4181 120.529 120.2366 119.7868 119.9765 120.1833 119.874 119.9427 119.8308 120.1077 120.0615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 35 35 12 12 35 35 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 25 25 26 26 5 5 27 27 28 28 3 3 33 33 34 34 14 14 17 17 14 14 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 29 30 6 29 30 7 31 32 7 31 32 15 33 34 15 33 34 1 8 1 8 2 9 2 9 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 1 4 1 4 1 4 2 4 2 4 2 4 16 17 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 60.5597 -63.2373 179.2664 -176.8147 59.3883 -58.108 -60.6815 -179.2101 62.8861 176.1715 57.6429 -60.2609 65.7169 -59.1075 -176.2079 -171.2793 63.8962 -53.2042 178.3261 -2.9403 0.4459 179.1796 -178.246 2.96 -0.3664 -179.1604 52.7442 -67.9589 175.7227 171.5022 50.7991 -65.5194 -68.7818 170.5152 54.1967 -52.9565 -176.0856 67.3462 -172.3918 64.4791 -52.0891 69.2325 -53.8966 -170.4648 68.9466 -53.7612 -168.8406 -172.2288 65.0635 -50.0159 -52.6192 -175.3269 69.5937 -67.9736 169.5283 54.4267 171.3165 48.8185 -66.2831 52.6566 -69.8415 175.0569 -57.1717 68.1536 -174.9636 63.8422 -170.8325 -53.9497 178.9301 -55.7446 61.1383 57.5029 175.3106 -67.7216 -178.5094 -60.7017 56.2661 -63.0842 54.7234 171.6912 -152.2746 29.0835 -28.5768 152.7813 84.3107 -94.3311 152.1064 -29.1868 -84.2725 94.4344 28.8924 -152.4008 -132.441 49.0376 -6.4516 175.027 109.6942 -68.8272 -178.2892 1.6667 0.241 -179.8031 178.461 -2.2875 -0.0634 179.1881 -0.2035 179.8691 179.8403 -0.0871 -0.1529 179.8789 -179.396 0.6358 -0.0126 -179.9677 179.9146 -0.0405 0.1911 -179.8537 -179.8407 0.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11308 LenP2D= 36514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.58D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00462 0.00486 0.00571 0.00681 0.00713 0.00761 0.01088 0.01208 0.01363 0.01520 0.02056 0.02066 0.02086 0.02103 0.02106 0.02113 0.02114 0.02119 0.02125 0.02368 0.02746 0.03238 0.03657 0.03851 0.04091 0.04184 0.04688 0.04776 0.04803 0.04943 0.05045 0.05361 0.05478 0.05752 0.05794 0.06356 0.06948 0.07670 0.08325 0.08342 0.08672 0.08883 0.09106 0.09538 0.09779 0.09790 0.09883 0.09988 0.11903 0.12463 0.13022 0.13349 0.15085 0.15465 0.15948 0.15976 0.15997 0.16000 0.16000 0.16025 0.18359 0.19370 0.20268 0.21976 0.22007 0.22754 0.23107 0.23833 0.24397 0.24989 0.26073 0.26479 0.26955 0.27143 0.27431 0.27596 0.28789 0.29517 0.30717 0.30759 0.31593 0.31918 0.31986 0.32153 0.32259 0.32305 0.32344 0.32414 0.32433 0.32465 0.32483 0.32512 0.32573 0.32600 0.33094 0.33220 0.33751 0.34758 0.34966 0.35009 0.35079 0.35171 0.38270 0.41301 0.41655 0.41676 0.42708 0.45162 0.45774 0.45984 0.49523 0.83584 0.98980 RFO step: Lambda=-1.37985424D-07. 1 2 3 0.00202794 0.00000205 0.00000000 0.00000111 0.00000012 0.00000012 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 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 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 D120 D121 D122 2.37866 2.37960 2.80181 2.79734 2.80086 2.67147 2.67017 1.94278 2.94723 2.93927 2.93416 2.93970 2.91207 2.09233 2.09289 2.91388 2.09518 2.09326 2.87831 2.08592 2.09873 2.88001 2.09835 2.08196 2.11989 2.08669 2.09058 2.12069 2.88448 2.11734 2.09610 2.67646 2.67975 2.67256 2.07421 2.66851 2.07087 2.67143 2.07113 2.67481 2.07159 2.07093 1.94536 1.96793 1.96443 2.22444 2.02932 2.02916 1.88584 1.92613 1.94593 1.89761 1.93018 1.87791 1.97248 1.89113 1.93374 1.88596 1.90602 1.87112 1.97336 1.92022 1.89465 1.91119 1.88454 1.87705 1.99878 1.94484 1.91260 1.86986 1.87040 1.86089 1.99200 1.90880 1.96460 1.87158 1.86246 1.85738 1.93483 1.93923 1.89165 1.92804 1.90674 1.86127 1.93029 1.89344 1.94917 1.90610 1.92003 1.86299 2.09659 2.16785 2.01854 2.09635 2.16437 2.02224 1.97721 1.95479 1.86553 1.90392 1.90127 1.85619 2.10273 2.10480 2.07490 2.10683 2.08654 2.08982 2.10398 2.06715 2.11198 2.09562 2.09224 2.09531 2.09875 2.09183 2.09260 2.08627 2.09815 2.09876 1.03285 -1.11821 3.12537 -3.02123 1.11091 -0.92870 -1.03643 -3.12657 1.10810 3.01576 0.92562 -1.12290 1.19714 -0.96545 -2.99184 -2.86701 1.25359 -0.77280 3.12573 -0.03697 0.00996 3.13044 -3.12140 0.04207 -0.00563 -3.12534 0.88685 -1.20265 3.03243 2.95953 0.87004 -1.17808 -1.23770 2.95600 0.90788 -0.89336 -3.03621 1.19730 -2.98411 1.15624 -0.89344 1.24088 -0.90196 -2.95164 1.20219 -0.92362 -2.97895 -3.01551 1.14188 -0.91346 -0.92448 -3.05028 1.17757 -1.18812 2.99884 0.93817 2.99640 0.90018 -1.16049 0.92619 -1.17004 3.05247 -0.97349 1.18399 -3.05698 1.11897 -3.00673 -0.96452 -3.13439 -0.97691 1.06530 0.98584 3.06835 -1.17554 3.13369 -1.06698 0.97231 -1.11061 0.97190 3.01119 -2.65853 0.50514 -0.49226 2.67141 1.49937 -1.62014 2.65186 -0.51256 -1.51436 1.60440 0.47029 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-0.00082 -0.00109 -0.00089 -0.00062 -0.00088 -0.00068 0.00019 0.00030 0.00046 0.00008 0.00019 0.00035 0.00017 0.00028 0.00044 -0.00034 0.00039 -0.00035 0.00038 -0.00020 0.00053 0.00018 0.00061 0.00012 0.00056 0.00018 0.00062 0.00264 0.00246 0.00237 0.00220 0.00280 0.00263 -0.00027 -0.00027 -0.00011 -0.00011 0.00020 0.00012 0.00003 -0.00005 0.00012 0.00006 0.00012 0.00007 0.00004 0.00003 0.00012 0.00011 -0.00004 0.00000 0.00001 0.00005 -0.00004 -0.00008 -0.00002 -0.00007 2.37885 2.37980 2.80195 2.79764 2.80120 2.67130 2.66998 1.94279 2.94718 2.93933 2.93422 2.93961 2.91197 2.09233 2.09287 2.91382 2.09518 2.09326 2.87836 2.08588 2.09873 2.88012 2.09833 2.08200 2.11991 2.08672 2.09060 2.12070 2.88428 2.11730 2.09611 2.67646 2.67978 2.67254 2.07419 2.66848 2.07086 2.67141 2.07111 2.67480 2.07157 2.07093 1.94509 1.96777 1.96423 2.22437 2.02937 2.02918 1.88566 1.92625 1.94582 1.89770 1.93009 1.87807 1.97223 1.89118 1.93374 1.88611 1.90596 1.87125 1.97324 1.92019 1.89468 1.91119 1.88464 1.87708 1.99859 1.94493 1.91259 1.86985 1.87040 1.86102 1.99196 1.90881 1.96462 1.87151 1.86245 1.85747 1.93471 1.93908 1.89171 1.92806 1.90685 1.86137 1.93026 1.89352 1.94898 1.90617 1.92003 1.86310 2.09655 2.16778 2.01863 2.09630 2.16422 2.02245 1.97692 1.95468 1.86538 1.90404 1.90158 1.85635 2.10292 2.10462 2.07489 2.10683 2.08649 2.08987 2.10399 2.06723 2.11189 2.09560 2.09227 2.09530 2.09873 2.09182 2.09263 2.08630 2.09811 2.09877 1.03324 -1.11764 3.12586 -3.02146 1.11084 -0.92884 -1.03652 -3.12676 1.10785 3.01628 0.92604 -1.12254 1.19608 -0.96635 -2.99278 -2.86873 1.25202 -0.77441 3.12614 -0.03726 0.01034 3.13012 -3.12123 0.04183 -0.00543 -3.12556 0.88762 -1.20194 3.03295 2.96038 0.87082 -1.17748 -1.23663 2.95699 0.90869 -0.89386 -3.03660 1.19687 -2.98470 1.15574 -0.89397 1.24008 -0.90266 -2.95237 1.20213 -0.92360 -2.97914 -3.01565 1.14181 -0.91374 -0.92459 -3.05031 1.17733 -1.18873 2.99833 0.93753 2.99615 0.90003 -1.16077 0.92577 -1.17036 3.05203 -0.97432 1.18290 -3.05788 1.11815 -3.00782 -0.96541 -3.13501 -0.97779 1.06462 0.98604 3.06866 -1.17508 3.13378 -1.06679 0.97266 -1.11045 0.97217 3.01162 -2.65886 0.50554 -0.49260 2.67180 1.49917 -1.61961 2.65204 -0.51195 -1.51424 1.60495 0.47047 -2.69351 -2.49864 0.68534 -0.30877 2.87521 1.71100 -1.38821 -3.09236 0.05186 0.00757 -3.13141 3.09673 -0.05839 -0.00315 3.12491 -0.00561 -3.14096 3.13336 -0.00199 -0.00322 3.13962 -3.13094 0.01190 -0.00085 -3.13797 3.13449 -0.00263 0.00523 -3.14083 -3.13761 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000018 0.009354 0.002028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.307754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 12 13 10 11 14 12 13 35 6 7 8 9 10 21 22 11 23 24 12 25 26 13 27 28 29 30 31 32 15 33 34 16 17 18 36 19 37 20 38 20 39 40 1.2587 1.2592 1.4827 1.4803 1.4822 1.4137 1.413 1.0281 1.5596 1.5554 1.5527 1.5556 1.541 1.1072 1.1075 1.542 1.1087 1.1077 1.5231 1.1038 1.1106 1.524 1.1104 1.1017 1.1218 1.1042 1.1063 1.1222 1.5264 1.1204 1.1092 1.4163 1.4181 1.4143 1.0976 1.4121 1.0959 1.4137 1.096 1.4154 1.0962 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 12 12 13 6 6 6 7 7 8 5 5 5 10 10 21 5 5 5 11 11 23 5 5 5 12 12 25 5 5 5 13 13 27 3 3 3 6 6 29 3 3 3 7 7 31 1 1 4 2 2 4 3 3 3 15 15 33 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 14 14 13 35 35 7 8 9 8 9 9 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 4 8 8 4 9 9 15 33 34 33 34 34 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 111.4609 112.754 112.5537 127.451 116.2717 116.2621 108.0508 110.3592 111.4936 108.7251 110.5909 107.5962 113.0145 108.3538 110.7953 108.0574 109.2068 107.2073 113.0649 110.0203 108.5555 109.503 107.9764 107.5472 114.5217 111.4309 109.5838 107.1351 107.1661 106.6212 114.1334 109.3661 112.5631 107.2333 106.7114 106.4201 110.8578 111.1099 108.3838 110.4687 109.2482 106.6429 110.5976 108.4864 111.6791 109.2118 110.0097 106.7417 120.1257 124.2085 115.6538 120.1122 124.0091 115.8659 113.286 112.0015 106.8871 109.0863 108.9345 106.352 120.4773 120.5959 118.8828 120.7122 119.5499 119.7377 120.5494 118.4387 121.0073 120.07 119.8765 120.0525 120.2495 119.8531 119.8974 119.5343 120.2153 120.2499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D120 D121 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 35 35 12 12 35 35 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 25 25 26 26 5 5 27 27 28 28 3 3 33 33 34 34 14 14 17 17 14 14 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 29 30 6 29 30 7 31 32 7 31 32 15 33 34 15 33 34 1 8 1 8 2 9 2 9 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 1 4 1 4 1 4 2 4 2 4 2 4 16 17 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 59.1777 -64.0685 179.0706 -173.1036 63.6502 -53.2107 -59.3832 -179.1394 63.4894 172.7903 53.0341 -64.3372 68.591 -55.3162 -171.42 -164.2675 71.8254 -44.2784 179.0912 -2.1182 0.5705 179.3611 -178.8433 2.4104 -0.3225 -179.0688 50.8126 -68.9065 173.7452 169.5686 49.8495 -67.4988 -70.9148 169.3661 52.0178 -51.1859 -173.9618 68.6004 -170.9767 66.2474 -51.1904 71.0971 -51.6788 -169.1166 68.8801 -52.9192 -170.6813 -172.7758 65.4248 -52.3372 -52.9688 -174.7682 67.4698 -68.0745 171.8206 53.753 171.6813 51.5764 -66.4913 53.0665 -67.0384 174.8939 -55.7771 67.8379 -175.1522 64.1122 -172.2728 -55.2629 -179.5875 -55.9725 61.0373 56.4846 175.8037 -67.3536 179.5475 -61.1334 55.7093 -63.6335 55.6857 172.5283 -152.3223 28.9426 -28.2042 153.0607 85.9079 -92.8272 151.9406 -29.3678 -86.7664 91.9252 26.9459 -154.3625 -143.3123 39.126 -17.827 164.6113 97.8729 -79.6888 -177.1634 2.9869 0.4397 -179.41 177.4179 -3.3527 -0.1822 179.0471 -0.3281 -179.9675 179.5213 -0.1181 -0.1873 179.8853 -179.3966 0.676 -0.0463 -179.7925 179.5925 -0.1537 0.3019 -179.9519 -179.7707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,16,17,6,7,10,11,8,9,14,15,12,13,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,19.1,20.1/rA:40O1O1NNCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s3s6;s3s7;s1s4s8;s2s4s9;s3;s14;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.532614 0.000000 6.348194 5.629483 0.000000 2.266685 2.266729 5.544345 0.000000 3.673499 3.670584 2.962881 2.867586 0.000000 4.037968 4.060085 2.482464 3.352992 1.544663 0.000000 4.904577 4.923623 2.480769 4.333859 1.546224 2.512762 0.000000 2.411678 4.144421 4.318064 2.496429 1.548681 2.529980 2.514326 0.000000 4.144572 2.411441 3.727365 2.496448 1.545663 2.550711 2.535285 2.506552 0.000000 5.547127 4.577567 1.499263 4.550859 2.560616 1.535239 2.924834 3.908444 3.139387 0.000000 6.196124 5.342296 1.499932 5.301305 2.562021 2.926898 1.536567 3.899664 3.124701 2.468085 0.000000 1.211902 3.597628 5.365326 1.425100 2.564321 3.128799 3.885074 1.504797 2.934270 4.582570 5.119846 0.000000 3.597349 1.212268 4.897099 1.424920 2.561894 3.145083 3.898319 2.933748 1.504472 3.939695 4.550914 2.531161 0.000000 7.793656 6.549489 1.502212 6.823780 4.377560 3.826057 3.816644 5.795636 4.871466 2.473596 2.460727 6.790934 6.012864 0.000000 8.353135 7.367962 2.478314 7.541468 5.295987 4.351496 4.949304 6.605512 5.922996 2.991649 3.798251 7.471423 6.868682 1.510869 0.000000 9.247254 7.775470 3.642804 8.240070 6.285362 5.255635 6.109594 7.649960 6.684550 3.802527 4.898981 8.357680 7.474435 2.522561 1.402271 0.000000 8.304377 8.071410 2.961675 7.868683 5.581887 4.532758 5.207443 6.667780 6.508837 3.506876 4.334032 7.568598 7.426955 2.528441 1.403377 2.426478 0.000000 10.018999 8.799788 4.792480 9.160265 7.348326 6.154355 7.258142 8.611333 7.841333 4.825006 6.151239 9.234559 8.513159 3.808041 2.424955 1.398279 2.796746 0.000000 9.154677 9.058331 4.296997 8.824974 6.755046 5.548218 6.516638 7.751100 7.689474 4.593403 5.710877 8.525402 8.468253 3.811050 2.425301 2.798085 1.396432 2.420357 0.000000 9.978937 9.394981 5.059110 9.430933 7.556533 6.284131 7.435986 8.659239 8.291379 5.160153 6.494681 9.313433 8.968416 4.313253 2.802679 2.424426 2.423404 1.397879 1.399296 0.000000 4.058321 5.057568 2.745501 3.984848 2.178722 1.110421 2.808173 2.685405 3.500874 2.163430 3.351934 3.391705 4.073469 4.111159 4.420324 5.456180 4.249329 6.203211 5.173385 6.083838 0.000000 3.658343 3.567161 3.439039 2.824749 2.198833 1.105619 3.488670 2.831711 2.767811 2.169490 3.932429 2.856503 2.791879 4.633529 4.992816 5.692136 5.199225 6.477031 6.046066 6.637805 1.767796 0.000000 5.175322 5.118491 3.438269 4.587558 2.199762 3.487791 1.104562 2.803658 2.745294 3.932219 2.171630 4.163426 4.123604 4.622555 5.881142 7.018610 6.199060 8.224961 7.537361 8.454219 3.826489 4.356379 0.000000 4.964044 5.808350 2.734272 4.880495 2.177606 2.800148 1.110847 2.671524 3.488548 3.338593 2.162728 4.134778 4.708970 4.093090 5.029194 6.313897 4.987151 7.342879 6.239817 7.314332 2.638471 3.821899 1.770769 0.000000 2.601905 5.147789 4.403365 3.373448 2.199831 2.730186 2.803282 1.112920 3.485871 4.130192 4.180583 2.137838 3.948100 5.904429 6.557964 7.692499 6.385760 8.546113 7.391980 8.415455 2.410132 3.131222 3.236147 2.497642 0.000000 2.893168 4.544799 4.909033 3.027180 2.199103 3.495127 2.679834 1.111893 2.833360 4.727092 4.172227 2.132165 3.376851 6.351092 7.315966 8.406709 7.416808 9.444565 8.574680 9.522611 3.670273 3.881207 2.512550 2.863660 1.759323 0.000000 4.547446 2.894847 4.351751 3.029966 2.196543 3.510680 2.699480 2.835213 1.111338 4.058242 3.391505 3.380017 2.133787 5.444664 6.651405 7.461114 7.260119 8.686589 8.512194 9.159379 4.349799 3.831046 2.440524 3.692367 3.860408 2.711891 0.000000 5.145862 2.601996 3.331878 3.372090 2.192729 2.756954 2.834144 3.483781 1.113262 2.757841 2.830119 3.946568 2.137364 4.207431 5.300559 5.922277 6.088266 7.137727 7.272911 7.738882 3.811008 3.023772 3.148920 3.867850 4.350620 3.858912 1.761233 0.000000 5.871207 3.947605 2.188254 4.459014 2.886999 2.187004 3.388036 4.325679 2.876497 1.111348 2.793456 4.821688 3.564278 2.769062 3.424193 3.918368 4.254762 5.032309 5.295065 5.629322 3.089565 2.488936 4.222211 4.066412 4.785800 5.069819 3.795007 2.178540 0.000000 6.047454 5.279226 2.122560 5.210109 3.514113 2.173132 3.917602 4.691088 4.147947 1.114855 3.418805 5.221106 4.733470 2.676996 2.577334 3.224828 2.935885 4.015120 3.784610 4.254976 2.449793 2.506066 4.970960 4.136137 4.750437 5.609366 5.124064 3.764809 1.785023 0.000000 7.042931 6.390971 2.124175 6.307738 3.513214 3.919200 2.171167 4.675699 4.125913 3.418568 1.113016 6.013750 5.592241 2.658954 4.006855 5.175466 4.445760 6.412228 5.839540 6.694205 4.151418 4.971149 2.502904 2.450541 4.823089 4.792304 4.208272 3.853223 3.800661 4.232662 0.000000 6.527816 4.869470 2.189964 5.271720 2.882788 3.384325 2.186730 4.311411 2.852982 2.792228 1.111218 5.367055 4.271948 2.760950 4.202499 5.067553 5.012496 6.408296 6.363124 6.964510 4.072909 4.214280 2.493375 3.089112 4.827819 4.508388 3.001359 2.271096 2.659972 3.800940 1.785600 0.000000 8.119592 6.212792 2.189446 6.856492 4.643910 4.203226 4.218392 6.159318 4.778468 2.765283 2.786963 7.043447 5.861021 1.112666 2.171329 2.614590 3.448976 4.010555 4.595898 4.821481 4.729552 4.876227 4.902635 4.736037 6.449570 6.677996 5.313302 3.916108 2.595692 3.064131 3.099346 2.625329 0.000000 8.431646 7.359255 2.128095 7.568999 4.931055 4.608380 4.036803 6.280724 5.485689 3.424512 2.623960 7.429794 6.763697 1.116618 2.140112 3.164852 2.873048 4.365161 4.158946 4.766581 4.783176 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4.265034 5.217235 5.026920 6.568749 6.415194 7.084400 4.058201 4.192445 2.496909 3.093265 4.857845 4.532051 3.112538 2.368242 2.605277 3.763556 1.788437 0.000000 8.228127 6.392063 2.167132 6.947513 4.716976 4.199292 4.284364 6.223993 4.926454 2.731209 2.856822 7.128943 6.012168 1.120449 2.168823 2.639755 3.455325 4.048344 4.619560 4.860796 4.695834 4.852487 4.986544 4.770186 6.495416 6.755690 5.522639 4.138325 2.574087 2.964733 3.163431 2.729561 0.000000 8.458286 7.433319 2.093384 7.562018 4.908010 4.582690 3.982022 6.248124 5.502604 3.394090 2.558267 7.428383 6.802909 1.109209 2.158478 3.118642 2.989053 4.356544 4.263172 4.821948 4.752862 5.499110 4.628758 4.140515 6.305236 6.655994 5.928885 4.967066 3.722448 3.690373 2.255536 2.940748 1.784811 0.000000 2.506072 2.505242 6.478788 1.028073 3.870575 4.197258 5.364755 3.414356 3.416705 5.393993 6.317592 2.083756 2.083031 7.746675 8.457390 9.313467 8.607283 10.219260 9.573501 10.342544 4.765904 3.489892 5.601491 5.870386 4.166657 3.882999 3.879542 4.164320 5.268400 5.930035 7.331804 6.254659 7.766182 8.484563 0.000000 9.931421 8.125844 4.054791 8.738091 6.747868 5.836325 6.467218 8.184437 7.031355 4.315909 5.116321 8.944647 7.886092 2.756158 2.178103 1.097625 3.436268 2.178278 3.917630 3.442389 6.143142 6.280481 7.279098 6.766924 8.314713 8.865949 7.762140 6.227016 4.237025 3.904335 5.313082 5.110765 2.384748 3.282693 9.437541 0.000000 7.512913 7.920451 2.649952 7.319466 4.915354 3.983229 4.432328 5.803800 6.097656 3.319583 3.840043 6.827330 7.076377 2.740119 2.166077 3.426634 1.095855 3.919398 2.188452 3.450868 3.470073 4.782936 5.430251 3.994150 5.392579 6.517372 6.794299 5.950987 4.290585 2.990614 3.920479 4.737017 3.791623 3.042585 8.142114 4.331572 0.000000 11.261625 9.989515 5.862287 10.363271 8.520599 7.328072 8.344584 9.793256 9.023572 5.975356 7.156368 10.453235 9.721858 4.732127 3.449891 2.178428 3.919681 1.095994 3.439496 2.179784 7.362116 7.643326 9.280477 8.413816 9.719130 10.607162 9.867787 8.338097 6.135510 5.190258 7.321471 7.370373 4.729654 5.210642 10.972885 2.504662 5.015326 0.000000 9.201681 9.833987 5.003243 9.205570 7.164691 5.963839 6.896547 7.917223 8.326927 5.308578 6.317569 8.715010 9.086885 4.733052 3.448525 3.916260 2.176451 3.438396 1.096238 2.179926 5.340290 6.474211 7.922927 6.404492 7.377907 8.745530 9.137109 8.145970 6.183147 4.548458 6.393196 7.128825 5.585683 5.073115 9.887193 5.013852 2.522375 4.346784 0.000000 10.954139 10.738711 6.226562 10.571753 8.697590 7.387121 8.523424 9.690676 9.568096 6.371004 7.630172 10.363374 10.241303 5.467360 3.941839 3.444133 3.445329 2.181445 2.183425 1.095891 7.049102 7.731253 9.549438 8.278710 9.340463 10.565254 10.449281 9.137099 6.921518 5.453969 7.750051 8.174883 5.935898 5.893367 11.176880 4.348401 4.359443 2.514037 2.513946 0.000000 0.7199657 0.1454518 0.1421900 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11237 LenP2D= 36227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.02D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.101161579162 -880.024015774626 0.077145804536 -880.397781521776 -0.373765747150 -880.446577182387 -0.048795660610 -880.496157579647 -0.049580397260 -880.513192979894 -0.017035400248 -880.514389217366 -0.001196237472 -880.514432863293 -0.000043645927 -880.514436804258 -0.000003940966 -880.514230354258 0.000206450001 -880.514229632630 0.000000721628 -880.514231058560 -0.000001425930 -880.514231264377 -0.000000205817 -880.514231302176 -0.000000037799 -880.514231304273 -0.000000002098 -880.514231304449 -0.000000000176 -880.514231304493 -0.000000000044 -880.514231304492 0.000000000001 -880.514231304 18 8.767602485974e+02 -5.110845613428e+03 1.823410628318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.25334107e-01 1.06643805e+00 -4.45700180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 6 6 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 0.032666314 -0.011512556 0.063998910 0.009715996 -0.045984377 -0.055325238 0.002837327 -0.000422076 -0.017743310 -0.011684230 0.014964252 -0.002492087 0.006875741 0.006254429 0.002785325 -0.003541793 -0.003605450 0.004759216 -0.003023652 0.003571845 0.003440831 -0.007721071 0.011490177 0.001496715 -0.011277660 0.008525841 -0.006861102 -0.008890099 0.001340578 0.011390721 -0.007170428 0.004816581 0.011229752 -0.017161900 -0.001971523 -0.050870215 0.001875476 0.025924831 0.047630160 0.002199356 0.009585957 0.008572351 0.005745747 0.003158232 -0.010074655 -0.000111457 -0.000801381 -0.002967949 0.003568617 0.006106549 0.004438692 -0.006144263 -0.007883428 -0.005157860 -0.001539784 0.002234512 0.009608125 -0.007563979 -0.005680786 0.004381094 -0.000064356 0.001388473 -0.002628508 0.000950834 -0.001450056 -0.001282678 0.003128046 0.000084284 -0.002092569 -0.000851207 -0.001941338 -0.001358884 0.002658943 -0.004249337 -0.003152467 0.000586766 -0.001959810 -0.002338284 0.001239321 -0.000597420 0.002495604 0.007260784 -0.002523990 0.003072735 -0.000320642 0.000509470 -0.005446100 0.004251889 0.003768883 -0.003162408 0.001106604 -0.003758431 -0.000269198 -0.000407164 -0.003223886 -0.004299927 0.001731095 -0.002618999 -0.001756239 0.004884943 -0.002560145 0.000684504 -0.002619701 0.003261628 -0.000466295 0.002288089 -0.000389708 -0.005765104 0.002369611 0.002058871 0.000501903 -0.002669976 -0.003788941 -0.002245487 -0.001236746 0.000903257 0.004814996 -0.003941391 -0.003025013 0.002454929 0.063998910 0.012684522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.526042305771 -880.526062540936 -0.000020235165 -880.526062572691 -0.000000031755 -880.526062639502 -0.000000066811 -880.526062650508 -0.000000011006 -880.526062652193 -0.000000001685 -880.526062652330 -0.000000000137 -880.526062652345 -0.000000000015 -880.526062652 8 8.761273893700e+02 -5.079445567401e+03 1.808014714242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763449 -18.763186 -14.057119 -13.999257 -10.030311 -10.029935 -9.942337 -9.931667 -9.931149 -9.925456 -9.925209 -9.925190 -9.915379 -9.911224 -9.907849 -9.906848 -9.906628 -9.906515 -9.906259 -9.901591 -0.984465 -0.967571 -0.865150 -0.855475 -0.781781 -0.772781 -0.704943 -0.694981 -0.686494 -0.674847 -0.672296 -0.617227 -0.592418 -0.584242 -0.565553 -0.546381 -0.531621 -0.522109 -0.496584 -0.464823 -0.456780 -0.450370 -0.446002 -0.428214 -0.416711 -0.412918 -0.409714 -0.405652 -0.397263 -0.392050 -0.387673 -0.373360 -0.372492 -0.368312 -0.365467 -0.356874 -0.350611 -0.343222 -0.335358 -0.325099 -0.317428 -0.316540 -0.304557 -0.301790 -0.297984 -0.294095 -0.283590 -0.255254 -0.236385 -0.226664 -0.220662 -0.218213 -0.176598 -0.082066 -0.040085 -0.038590 -0.024007 0.053379 0.065610 0.075257 0.080942 0.085637 0.087421 0.097498 0.102371 0.108780 0.110447 0.114629 0.120402 0.124707 0.129376 0.131370 0.134706 0.140863 0.146313 0.148604 0.152350 0.156216 0.160883 0.168950 0.169594 0.175529 0.181871 0.186861 0.196257 0.200905 0.204713 0.212233 0.215074 0.218696 0.225499 0.228386 0.237971 0.252971 0.263643 0.270779 0.272532 0.275666 0.282189 0.288050 0.299538 0.304729 0.308376 0.313513 0.330239 0.331474 0.332024 0.339637 0.345731 0.351313 0.361660 0.364239 0.368310 0.374174 0.382072 0.389509 0.392755 0.399509 0.405022 0.410731 0.414944 0.420859 0.426478 0.431945 0.439986 0.443533 0.458053 0.459163 0.466575 0.485281 0.495306 0.506437 0.515104 0.518977 0.522349 0.533741 0.540540 0.554092 0.559167 0.580249 0.596350 0.603637 0.615731 0.626204 0.632226 0.655260 0.669486 0.714771 0.717236 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|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 1.13254 0.85915 0.97734 0.85670 1.08524 1.19777 1.08775 0.34633 0.40420 0.26651 1.13254 0.85915 0.97745 0.85546 1.12754 1.09237 1.15093 0.38262 0.31029 0.32413 1.15940 0.83086 0.82991 0.75861 0.91235 0.93139 1.16846 0.06975 0.05571 0.36231 1.15925 0.83098 0.83744 0.71447 1.07400 1.04433 0.98859 0.35640 0.28558 0.05742 1.17437 0.81403 0.72060 0.50736 0.85404 0.87360 0.83970 -0.04858 -0.03779 -0.07874 1.17427 0.81411 0.72003 0.66745 0.87158 0.89757 0.89834 0.07850 0.17771 0.16222 1.17429 0.81410 0.72049 0.67161 0.88355 0.87095 0.90764 0.12237 0.14621 0.17194 1.17425 0.81409 0.72426 0.67068 0.88211 0.88349 0.92533 0.15738 0.14537 0.17621 1.17423 0.81411 0.72310 0.66921 0.89225 0.88922 0.91256 0.19947 0.14428 0.14524 1.17431 0.81417 0.72783 0.65458 0.89214 0.82700 0.91685 0.10760 0.09649 0.19191 1.17432 0.81417 0.72874 0.64579 0.86412 0.87394 0.89389 0.09837 0.13678 0.16844 1.17461 0.81401 0.79633 0.26501 0.79987 0.83201 0.82646 0.15340 0.15992 0.04939 1.17461 0.81401 0.79634 0.26592 0.79355 0.84548 0.81877 0.16796 0.13307 0.06743 1.17431 0.81412 0.72963 0.67917 0.81816 0.94230 0.88408 0.05328 0.20744 0.17560 1.17441 0.81396 0.75652 0.40110 0.85277 0.81398 0.91121 -0.01015 0.06083 -0.22445 1.17439 0.81406 0.75099 0.55670 0.86371 0.81961 0.92873 0.13870 0.17820 0.22307 1.17438 0.81401 0.75128 0.55846 0.87425 0.82434 0.91438 0.14676 0.22476 0.09623 1.17442 0.81415 0.75549 0.52031 0.86590 0.82174 0.91452 0.14825 0.20838 -0.00252 1.17442 0.81414 0.75494 0.52563 0.85666 0.81217 0.93383 0.05854 0.13908 0.15900 1.17442 0.81417 0.75515 0.53473 0.87053 0.81969 0.91143 0.16579 0.17784 0.02129 0.51163 0.27291 0.51365 0.27348 0.51302 0.29054 0.51155 0.26999 0.50768 0.23379 0.50563 0.24765 0.50585 0.24651 0.50946 0.23058 0.51185 0.29496 0.51474 0.24256 0.51603 0.26810 0.51248 0.30156 0.51164 0.29382 0.51236 0.26679 0.48211 0.16772 0.51626 0.25143 0.51262 0.22553 0.51620 0.25828 0.51623 0.25850 0.51590 0.25586 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 O O N N C C 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 -0.213522 -0.212472 -0.078753 -0.348442 0.381416 -0.461789 -0.483144 -0.553152 -0.563679 -0.402874 -0.398550 0.128992 0.122846 -0.478093 0.449812 -0.448180 -0.378858 -0.220643 -0.228409 -0.245063 0.215463 0.212878 0.196434 0.218456 0.258535 0.246718 0.247639 0.259953 0.193195 0.242700 0.215867 0.185957 0.194545 0.220856 0.350174 0.232305 0.261849 0.225521 0.225269 0.228241 0.00000 -9.81540807e-01 1.07430902e+00 -4.60201766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4948 2.7306 -1.1697 3.8793 -132.1637 -116.8674 -127.7846 13.2022 -3.8977 -4.4234 -6.5584 8.7378 -2.1794 13.2022 -3.8977 -4.4234 -88.5806 -4.6483 -20.2896 1.3399 -12.1932 -24.4015 -90.4799 10.9796 5.7183 -18.4191 -8431.1243 -968.6373 -1219.7283 179.0347 -339.0416 -153.5891 -11.6555 -241.6981 15.8363 -1479.2922 -1808.8899 -369.2362 -65.3124 20.9987 34.5649 0 -880.5260627 8.866E-9 4.109E-5 -4.8760339,6.4963398,-1.6203059,9.8155356,-2.8978246,-3.2886624 C01 [X(C16H20N2O2)] -0.9815408 1.074309 -0.4602018 @ 0.000073181 0.000015155 0.000095123 0.000012739 -0.000084116 -0.000079781 -0.000014745 -0.000012407 0.000079476 0.000007539 0.000007651 -0.000000737 0.000036137 -0.000049377 -0.000025083 -0.000024822 0.000009051 0.000011330 -0.000035297 0.000019931 -0.000014190 0.000026648 0.000070832 0.000053932 -0.000048182 0.000020435 -0.000025672 0.000050061 -0.000019067 -0.000011698 0.000068431 0.000032052 -0.000036777 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-0.000006633 0.000008955 0.000000969 0.000002017 -0.000014148 0.000008069 -0.000003955 -0.000005841 252.18339999999984 AuxInfo=1/0/N:20,18,19,16,17,6,7,10,11,8,9,14,15,12,13,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,19.1,20.1/rA:40O1O1NNCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s3s6;s3s7;s1s4s8;s2s4s9;s3;s14;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000272011 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,6,7,10,11,8,9,14,15,12,13,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,19.1,20.1/rA:40O1O1NNCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s3s6;s3s7;s1s4s8;s2s4s9;s3;s14;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7507.inp" -scrdir="/scratch/" chk=000272011-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 000272011 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000451 0.000110 0.067074 0.025957 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.526107e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.7774262016 240 560 240 73 73 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 40 40 40 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,16,17,6,7,10,11,8,9,14,15,12,13,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,19.1,20.1/rA:40O1O1NNCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s3s6;s3s7;s1s4s8;s2s4s9;s3;s14;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631580 0.000000 6.423030 5.719472 0.000000 2.317134 2.316791 5.569793 0.000000 3.735049 3.731642 2.986343 2.862673 0.000000 4.114409 4.125498 2.489967 3.364604 1.559607 0.000000 4.967444 4.994404 2.484937 4.340330 1.555397 2.520903 0.000000 2.461723 4.201835 4.339793 2.486531 1.552689 2.555029 2.526003 0.000000 4.206389 2.460722 3.776751 2.489613 1.555622 2.574919 2.557565 2.508223 0.000000 5.637621 4.683937 1.482653 4.595325 2.585792 1.541004 2.922151 3.936259 3.198188 0.000000 6.270263 5.439425 1.480289 5.329109 2.583821 2.925493 1.541960 3.919256 3.181260 2.448567 0.000000 1.258732 3.650476 5.408858 1.413683 2.587251 3.168128 3.917299 1.523133 2.948512 4.637448 5.163515 0.000000 3.650038 1.259231 4.958991 1.412991 2.584825 3.177491 3.935960 2.943414 1.524034 4.016471 4.619653 2.534631 0.000000 7.863753 6.702400 1.482152 6.879529 4.410428 3.825392 3.819901 5.812393 4.969217 2.468791 2.463951 6.839146 6.126282 0.000000 8.458320 7.619971 2.513044 7.668214 5.373064 4.414589 4.966329 6.651199 6.085806 3.083198 3.816376 7.565317 7.062583 1.526403 0.000000 9.556801 8.276747 3.744508 8.599248 6.520929 5.488285 6.227127 7.859252 7.037218 4.054621 4.987274 8.652490 7.899411 2.555164 1.416320 0.000000 8.229061 8.174803 2.966005 7.828144 5.532898 4.469175 5.138643 6.568787 6.540084 3.499018 4.306011 7.497058 7.466151 2.558168 1.418065 2.440716 0.000000 10.356526 9.357412 4.914157 9.564309 7.603416 6.419822 7.381618 8.837877 8.220964 5.107371 6.246411 9.560060 8.980566 3.858561 2.460101 1.414257 2.823705 0.000000 9.138558 9.261902 4.345495 8.870976 6.769212 5.567018 6.484767 7.706546 7.794319 4.672613 5.713241 8.521722 8.596130 3.857667 2.457766 2.820032 1.412115 2.444310 0.000000 10.169288 9.812707 5.160428 9.691610 7.715508 6.457756 7.496189 8.774270 8.560331 5.369565 6.554806 9.504853 9.299447 4.371547 2.845949 2.449911 2.451814 1.413660 1.415447 0.000000 4.104231 5.111358 2.751799 3.975378 2.178483 1.107214 2.808170 2.691741 3.511555 2.158326 3.339936 3.408714 4.087765 4.081345 4.427930 5.607647 4.130017 6.383481 5.126873 6.181647 0.000000 3.763038 3.606518 3.439785 2.844662 2.210301 1.107512 3.497295 2.872705 2.772532 2.173523 3.926450 2.913039 2.804553 4.631516 5.075510 5.977545 5.148368 6.815213 6.094031 6.870493 1.782702 0.000000 5.239497 5.160668 3.439109 4.582801 2.197568 3.493445 1.108723 2.816933 2.735913 3.924829 2.179089 4.192582 4.137996 4.631398 5.899617 7.128577 6.141841 8.339132 7.508622 8.508808 3.832563 4.359442 0.000000 5.001602 5.870170 2.741439 4.870550 2.177800 2.807646 1.107703 2.668340 3.500549 3.331023 2.158455 4.150132 4.732045 4.069747 4.996689 6.359042 4.872024 7.386990 6.148343 7.301280 2.641079 3.835783 1.787964 0.000000 2.606557 5.195219 4.436222 3.344652 2.209458 2.761340 2.827607 1.103822 3.489401 4.158765 4.204959 2.128156 3.947405 5.910394 6.575039 7.850950 6.260698 8.714950 7.308326 8.479157 2.431811 3.178144 3.269113 2.515564 0.000000 2.932288 4.562619 4.928535 2.991557 2.190953 3.512991 2.694124 1.110601 2.800304 4.744894 4.193175 2.133516 3.351336 6.369194 7.355453 8.593978 7.325421 9.644310 8.527437 9.618749 3.683120 3.906498 2.529054 2.876874 1.775720 0.000000 4.555162 2.937581 4.417413 2.988322 2.190559 3.526905 2.725200 2.793875 1.110401 4.122796 3.478777 3.346426 2.135041 5.573400 6.825127 7.813780 7.300188 9.056452 8.612314 9.416362 4.345965 3.827718 2.433896 3.695774 3.823334 2.627563 0.000000 5.203006 2.591737 3.443547 3.344734 2.224631 2.810066 2.889784 3.495237 1.101726 2.870193 2.941327 3.954803 2.121819 4.388940 5.559160 6.366958 6.228524 7.609152 7.488947 8.108793 3.860185 3.031815 3.154163 3.921867 4.377715 3.831327 1.771560 0.000000 5.992763 4.069302 2.157486 4.531556 2.914442 2.200488 3.377809 4.366229 2.940011 1.121796 2.762004 4.898526 3.662764 2.782964 3.565203 4.256532 4.298627 5.407022 5.435226 5.916588 3.096397 2.499469 4.197640 4.055592 4.824884 5.089031 3.870167 2.282604 0.000000 6.126899 5.367354 2.109562 5.243080 3.528984 2.171618 3.911011 4.711506 4.190018 1.104228 3.392865 5.265357 4.792173 2.651555 2.671724 3.487653 2.946709 4.332282 3.903375 4.510526 2.449251 2.504945 4.960432 4.129722 4.775865 5.621927 5.171524 3.856188 1.785300 0.000000 7.106034 6.476814 2.110366 6.325258 3.528215 3.918486 2.173517 4.688555 4.168606 3.396117 1.106288 6.049307 5.649707 2.646704 3.980959 5.164284 4.419050 6.403788 5.816506 6.682244 4.144760 4.965755 2.512026 2.452215 4.846679 4.811060 4.282384 3.947850 3.760532 4.206940 0.000000 6.616370 4.959683 2.162861 5.306519 2.902699 3.374728 2.195736 4.338755 2.908754 2.765381 1.122223 5.418014 4.342960 2.791544 4.265034 5.217234 5.026920 6.568749 6.415194 7.084399 4.058201 4.192445 2.496909 3.093266 4.857845 4.532051 3.112539 2.368241 2.605277 3.763555 1.788437 0.000000 8.228128 6.392063 2.167132 6.947514 4.716976 4.199292 4.284364 6.223994 4.926454 2.731209 2.856822 7.128943 6.012167 1.120449 2.168822 2.639755 3.455325 4.048344 4.619560 4.860796 4.695835 4.852488 4.986544 4.770187 6.495416 6.755690 5.522639 4.138325 2.574088 2.964733 3.163431 2.729561 0.000000 8.458286 7.433319 2.093383 7.562017 4.908010 4.582690 3.982022 6.248124 5.502604 3.394089 2.558267 7.428383 6.802909 1.109209 2.158478 3.118642 2.989052 4.356545 4.263172 4.821948 4.752861 5.499110 4.628757 4.140515 6.305236 6.655994 5.928885 4.967065 3.722448 3.690373 2.255535 2.940748 1.784811 0.000000 2.506072 2.505242 6.478788 1.028074 3.870575 4.197258 5.364755 3.414356 3.416706 5.393993 6.317592 2.083756 2.083032 7.746674 8.457389 9.313467 8.607283 10.219260 9.573500 10.342544 4.765904 3.489892 5.601492 5.870386 4.166656 3.882999 3.879542 4.164321 5.268400 5.930035 7.331805 6.254659 7.766182 8.484563 0.000000 9.931421 8.125843 4.054790 8.738091 6.747867 5.836325 6.467218 8.184437 7.031354 4.315908 5.116321 8.944647 7.886091 2.756158 2.178103 1.097625 3.436268 2.178279 3.917630 3.442389 6.143142 6.280481 7.279097 6.766924 8.314712 8.865949 7.762140 6.227015 4.237024 3.904335 5.313082 5.110764 2.384748 3.282693 9.437541 0.000000 7.512913 7.920451 2.649952 7.319466 4.915354 3.983229 4.432328 5.803800 6.097656 3.319583 3.840043 6.827330 7.076376 2.740119 2.166077 3.426633 1.095855 3.919398 2.188452 3.450869 3.470073 4.782936 5.430251 3.994151 5.392578 6.517372 6.794299 5.950987 4.290585 2.990615 3.920479 4.737017 3.791624 3.042586 8.142114 4.331573 0.000000 11.261624 9.989514 5.862286 10.363271 8.520599 7.328071 8.344584 9.793256 9.023571 5.975355 7.156367 10.453235 9.721857 4.732127 3.449891 2.178428 3.919681 1.095994 3.439495 2.179784 7.362116 7.643326 9.280476 8.413816 9.719129 10.607162 9.867787 8.338097 6.135510 5.190258 7.321471 7.370372 4.729654 5.210642 10.972885 2.504662 5.015326 0.000000 9.201680 9.833986 5.003242 9.205569 7.164690 5.963839 6.896547 7.917223 8.326927 5.308578 6.317569 8.715010 9.086885 4.733052 3.448524 3.916260 2.176451 3.438396 1.096237 2.179925 5.340290 6.474211 7.922927 6.404492 7.377907 8.745530 9.137109 8.145969 6.183146 4.548458 6.393196 7.128825 5.585683 5.073114 9.887192 5.013852 2.522375 4.346783 0.000000 10.954139 10.738711 6.226562 10.571754 8.697591 7.387122 8.523424 9.690676 9.568096 6.371005 7.630172 10.363374 10.241303 5.467361 3.941840 3.444133 3.445330 2.181445 2.183426 1.095891 7.049103 7.731254 9.549439 8.278711 9.340463 10.565254 10.449281 9.137099 6.921518 5.453970 7.750051 8.174883 5.935898 5.893368 11.176880 4.348401 4.359444 2.514037 2.513946 0.000000 C16H20N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,16,17,6,7,10,11,8,9,14,15,12,13,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,19.1,20.1/rA:40O1O1NNCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s3s6;s3s7;s1s4s8;s2s4s9;s3;s14;s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7199657 0.1454518 0.1421900 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= 12880 NPrTT= 65460 LenC2= 11237 LenP2D= 36227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.02D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.111068071395 -879.951418668506 0.159649402889 -880.392537943972 -0.441119275466 -880.493857987282 -0.101320043310 -880.510880577681 -0.017022590399 -880.525380590917 -0.014500013236 -880.525839023146 -0.000458432229 -880.525867080267 -0.000028057122 -880.525870536686 -0.000003456418 -880.526147248574 -0.000276711889 -880.526146151016 0.000001097558 -880.526148047772 -0.000001896755 -880.526148287773 -0.000000240001 -880.526148333131 -0.000000045358 -880.526148335244 -0.000000002113 -880.526148335457 -0.000000000213 -880.526148335512 -0.000000000055 -880.526148335539 -0.000000000027 -880.526148336 18 8.761268425881e+02 -5.079444749818e+03 1.808014332693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208093. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.39D+02 1.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 9.86D+01 1.96D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.37D-01 4.87D-02. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 9.04D-05 8.52D-04. 70 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.64D-08 1.34D-05. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.37D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 9.63D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 556 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.218 0.858 183.865 -16.530 11.388 152.689 299.050 -1.383 386.411 -43.008 49.998 280.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3622.700S 2018-03-15T04:45:48.000+01:00 -18.76345 -18.76319 -14.05713 -13.99927 -10.03031 -10.02995 -9.94235 -9.93166 -9.93116 -9.92549 -9.92520 -9.92520 -9.91538 -9.91123 -9.90784 -9.90685 -9.90663 -9.90652 -9.90626 -9.90160 -0.98447 -0.96758 -0.86516 -0.85548 -0.78179 -0.77279 -0.70495 -0.69498 -0.68650 -0.67485 -0.67230 -0.61723 -0.59243 -0.58424 -0.56556 -0.54638 -0.53162 -0.52211 -0.49658 -0.46483 -0.45679 -0.45038 -0.44601 -0.42821 -0.41671 -0.41292 -0.40972 -0.40566 -0.39726 -0.39205 -0.38767 -0.37336 -0.37249 -0.36831 -0.36547 -0.35687 -0.35061 -0.34323 -0.33536 -0.32510 -0.31743 -0.31654 -0.30456 -0.30179 -0.29799 -0.29410 -0.28359 -0.25526 -0.23639 -0.22666 -0.22066 -0.21822 -0.17661 -0.08207 -0.04009 -0.03859 -0.02401 0.05336 0.06561 0.07525 0.08093 0.08562 0.08742 0.09750 0.10235 0.10877 0.11044 0.11461 0.12040 0.12471 0.12937 0.13137 0.13469 0.14086 0.14631 0.14860 0.15234 0.15620 0.16087 0.16895 0.16960 0.17553 0.18186 0.18684 0.19625 0.20090 0.20471 0.21221 0.21506 0.21869 0.22549 0.22838 0.23797 0.25297 0.26360 0.27078 0.27250 0.27565 0.28218 0.28803 0.29952 0.30470 0.30836 0.31349 0.33021 0.33146 0.33203 0.33962 0.34572 0.35128 0.36165 0.36421 0.36831 0.37416 0.38204 0.38949 0.39276 0.39946 0.40493 0.41071 0.41493 0.42085 0.42649 0.43194 0.44001 0.44352 0.45805 0.45915 0.46656 0.48527 0.49530 0.50644 0.51509 0.51898 0.52234 0.53375 0.54052 0.55404 0.55917 0.58023 0.59629 0.60364 0.61572 0.62616 0.63222 0.65526 0.66955 0.71477 0.71722 0.73366 0.74133 0.75892 0.77443 0.78322 0.79586 0.80788 0.81675 0.83955 0.85150 0.87465 0.88374 0.88975 0.89783 0.90603 0.91704 0.92925 0.94135 0.95978 0.97843 0.98715 0.99475 1.00827 1.01796 1.03460 1.04778 1.06510 1.07678 1.09907 1.10650 1.11714 1.13715 1.15122 1.16926 1.17996 1.18177 1.20111 1.20783 1.24675 1.25960 1.32561 1.34017 1.36132 1.37940 1.39133 1.43284 1.49154 1.50717 1.59346 1.66481 1.68770 22.32700 22.37970 22.44766 22.50453 22.53481 22.55619 22.58361 22.59342 22.62812 22.64511 22.65065 22.66641 22.67264 22.68516 22.69845 22.77695 31.45623 31.54227 41.53103 41.53704 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 O O N N C C 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 -0.213457 -0.212454 -0.078726 -0.348312 0.380099 -0.461002 -0.482581 -0.553261 -0.563097 -0.402937 -0.398646 0.128832 0.122735 -0.478373 0.449783 -0.447995 -0.379014 -0.220672 -0.228393 -0.245037 0.215380 0.212815 0.196378 0.218396 0.258619 0.246772 0.247569 0.259891 0.193185 0.242709 0.215887 0.185959 0.194585 0.220951 0.350193 0.232250 0.261912 0.225562 0.225254 0.228239 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 O O N N C C C C C C C C C C C C C C C C -0.213457 -0.212454 -0.078726 0.001881 0.380099 -0.032807 -0.067807 -0.047870 -0.055637 0.032957 0.003200 0.128832 0.122735 -0.062837 0.449783 -0.215745 -0.117102 0.004890 -0.003139 -0.016798 0.00000 9.60199093e-01 -5.85704012e-01 1.03152647e+00 2.10217550e+02 8.57819363e-01 1.83865394e+02 -1.65296330e+01 1.13882427e+01 1.52689393e+02 -0.0006 -0.0005 0.0004 1.8211 6.3950 16.7090 29.3584 34.6614 38.5526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1020 34.6521 38.5231 70.5602 79.1223 106.3853 151.1665 188.7519 198.2873 210.7010 236.5236 280.6074 307.1801 326.3218 339.2934 357.2786 377.9362 406.4184 408.7332 441.1776 458.4129 481.8161 497.3218 534.4743 543.2838 578.5765 587.7000 599.9318 617.0764 644.8403 705.4231 737.1832 759.8778 784.8050 802.8341 806.6106 814.6765 842.8216 860.8782 891.9264 911.5170 914.9068 918.9684 946.4791 978.9303 983.7388 990.0045 992.1906 998.3710 1010.5194 1022.7246 1026.5485 1040.5925 1077.1305 1091.7422 1117.0832 1129.1472 1140.8333 1150.1563 1170.2091 1180.2679 1181.8350 1192.4713 1207.6890 1213.9861 1251.0328 1258.1968 1274.2222 1282.0871 1290.0180 1304.2435 1313.7890 1324.7016 1328.9722 1334.8608 1341.2342 1356.8130 1363.9671 1370.3702 1381.7377 1398.0166 1433.0661 1440.5735 1444.2805 1448.6000 1459.5380 1460.3924 1477.0471 1482.6806 1486.6548 1594.5453 1614.9722 1637.9610 1641.7255 2830.9186 2837.2952 2853.3239 2970.5730 2972.5501 2976.0834 2985.2480 2986.0756 3021.7024 3035.2523 3042.4215 3045.4602 3068.1388 3084.3887 3112.4989 3122.8261 3135.9613 3147.0012 3161.7937 3483.4209 5.1836 4.7106 5.4833 4.5147 4.4769 3.9883 7.0371 3.1190 3.8422 4.3954 2.8171 2.2160 2.1726 2.4043 3.7399 3.7685 2.2451 2.8507 2.8125 3.1906 3.1881 3.5680 3.6914 2.8556 3.5970 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