Gaussian 09 GINC-KIMIK2030 CBGUSER 000289059 EM64L-G09RevD.01 13-Apr-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 260.1607999999998 0 1 AuxInfo=1/0/N:17,18,15,12,10,9,19,13,11,8,20,14,16,7,5,6,3,4,1,2/E:(1,2)/CRV:11.3,12.3,13.3,18.1,19.1,20.1/rA:42O1O1OO1NNCCCCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s8;s1s6s7;s11;s2s5s6;s13;s13;s6;s3s4s19;s8;s9;s9;s10;s10;s11;s12;s12;s13;s5;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20077.inp" -scrdir="/scratch/" chk=000289059.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 000289059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 14 16 20 42 20 7 16 30 14 16 19 8 9 14 10 13 21 11 22 23 12 24 25 12 15 26 27 28 17 18 29 31 32 33 34 35 36 37 38 39 20 40 41 1.202 1.2073 1.3725 0.9983 1.207 1.4933 1.4019 1.0106 1.4278 1.4523 1.4623 1.5522 1.5399 1.5664 1.5378 1.5544 1.1266 1.5416 1.1082 1.1102 1.5325 1.108 1.1061 1.5404 1.5314 1.1183 1.1062 1.1069 1.5361 1.5318 1.1243 1.096 1.0961 1.096 1.0959 1.0951 1.0961 1.0949 1.0932 1.0977 1.5186 1.1233 1.1242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 7 16 14 14 16 5 5 5 8 8 9 7 7 7 10 10 13 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 12 12 15 10 10 10 11 11 27 8 8 8 17 17 18 1 1 6 11 11 11 31 31 32 2 2 5 13 13 13 34 34 35 13 13 13 37 37 38 6 6 6 20 20 40 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 42 16 30 30 16 19 19 8 9 14 9 14 14 10 13 21 13 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 15 26 15 26 26 11 27 28 27 28 28 17 18 29 18 29 29 6 7 7 31 32 33 32 33 33 5 6 6 34 35 36 35 36 36 37 38 39 38 39 39 20 40 41 40 41 41 4 19 19 112.1204 113.291 121.1745 123.2652 112.2143 124.7167 122.2242 114.1609 110.3201 102.0652 111.5985 109.9865 108.1617 110.109 114.0613 104.8788 113.1341 107.3442 106.6894 112.3239 110.1117 108.92 109.5693 109.9342 105.7706 111.4453 109.1645 110.7213 109.7842 109.9311 105.6255 110.3297 110.1756 108.4787 110.8004 108.6383 108.3493 111.0682 109.8799 110.1574 109.895 110.0897 105.61 109.3359 114.5788 108.1859 109.7644 107.408 107.3042 124.6111 129.1902 106.1629 112.0848 111.5194 111.3216 107.2741 107.2205 107.1514 128.303 125.7078 105.8892 111.1219 111.984 111.6453 107.1255 107.0467 107.6574 112.3244 112.4368 110.5097 107.988 106.7373 106.5125 114.4424 109.3408 109.4698 108.0616 108.0199 107.2585 120.2319 112.9955 126.7722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 D125 D126 D127 D128 42 42 16 16 16 30 30 30 7 7 30 30 16 16 19 19 14 14 19 19 14 14 14 16 16 16 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 8 8 9 9 7 7 7 13 13 13 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 15 15 15 26 26 26 9 9 9 12 12 12 26 26 26 8 8 8 18 18 18 29 29 29 8 8 8 17 17 17 29 29 29 6 6 40 40 41 41 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 7 7 7 7 7 7 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 4 19 8 9 14 8 9 14 2 6 2 6 1 7 1 7 2 5 2 5 20 40 41 20 40 41 10 13 21 10 13 21 10 13 21 11 22 23 11 22 23 11 22 23 1 6 1 6 1 6 12 24 25 12 24 25 12 24 25 17 18 29 17 18 29 17 18 29 12 15 26 12 15 26 12 15 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 4 3 4 3 4 -0.4938 179.7136 -113.6225 119.7697 4.9953 49.797 -76.8108 168.4148 177.0171 -6.4948 13.9949 -169.517 179.6491 -2.3565 10.0129 -171.9927 -177.972 5.4218 -8.0389 175.355 82.4446 -38.9186 -156.1499 -86.2015 152.4353 35.2041 -71.6751 56.764 173.1268 54.2655 -177.2954 -60.9326 174.3126 -57.2483 59.1145 74.0628 -48.3459 -163.9074 -53.9639 -176.3726 68.066 -175.0788 62.5125 -53.0489 176.4366 -1.4336 -62.0223 120.1075 60.0871 -117.7831 -56.6797 -178.1133 66.0157 174.3755 52.9419 -62.9291 56.9494 -64.4842 179.6448 149.5803 -86.7385 32.9006 -83.5345 40.1468 159.7859 34.2746 157.9558 -82.405 54.3342 176.9905 -64.5581 177.0494 -60.2944 58.1571 -67.1174 55.5389 173.9903 58.3129 -179.8786 -63.9312 179.3853 -58.8061 57.1413 -64.8347 56.9739 172.9213 -56.1209 -177.9207 66.1623 -178.4103 59.7899 -56.1271 62.674 -59.1257 -175.0427 -61.3391 58.956 178.5723 61.0402 -178.6647 -59.0484 -179.8699 -59.5747 60.0416 -179.2918 60.9475 -59.8585 54.2321 -65.5286 173.6654 -62.1204 178.1188 57.3129 -64.9215 57.1339 176.0009 58.5304 -179.4142 -60.5472 174.9484 -62.9962 55.8708 -1.4463 178.7774 120.6177 -59.1586 -123.6453 56.5784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12363 LenP2D= 40003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.28D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00216 0.00304 0.00344 0.00355 0.00437 0.00461 0.00523 0.00606 0.00665 0.00703 0.01181 0.01474 0.01859 0.02027 0.02052 0.02747 0.03462 0.03588 0.03685 0.03847 0.03977 0.04336 0.04409 0.04479 0.04630 0.04750 0.04838 0.04964 0.05029 0.05158 0.05281 0.05365 0.05447 0.05467 0.05501 0.05543 0.05592 0.05722 0.06005 0.06330 0.06942 0.07314 0.08121 0.08234 0.08368 0.08453 0.08929 0.10305 0.11072 0.12219 0.13587 0.13998 0.15394 0.15723 0.15848 0.15892 0.15956 0.15987 0.16000 0.16011 0.16020 0.16069 0.16111 0.16268 0.16767 0.17288 0.18736 0.19192 0.19980 0.22577 0.23915 0.24514 0.24970 0.25255 0.25294 0.26199 0.26742 0.27211 0.27669 0.28185 0.28376 0.28851 0.29097 0.29205 0.29308 0.30453 0.30784 0.31027 0.31074 0.31567 0.31724 0.32439 0.32573 0.32732 0.32783 0.32905 0.33007 0.33137 0.33329 0.33934 0.33984 0.34113 0.34139 0.34149 0.34194 0.34221 0.34345 0.34515 0.35080 0.36199 0.39352 0.41464 0.44590 0.46081 0.48137 0.51851 0.70332 1.00541 1.02004 RFO step: Lambda=-1.04148191D-06. 1 2 3 0.00217808 0.00000274 0.00000000 0.00000207 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.37379 2.37272 2.63857 1.88145 2.35610 2.80192 2.60896 1.92239 2.64292 2.72245 2.74362 2.96588 2.94860 2.92510 2.92853 2.96283 2.10054 2.92440 2.09274 2.09403 2.91941 2.09118 2.09662 2.92565 2.91699 2.10403 2.09290 2.09796 2.92915 2.92904 2.09509 2.09171 2.08965 2.08954 2.08991 2.09212 2.08946 2.09016 2.08531 2.08967 2.88889 2.08500 2.09145 1.90444 1.99259 2.17192 2.11696 1.95730 2.18794 2.13753 1.99595 1.94755 1.76146 1.92333 1.93155 1.89636 1.92453 2.00419 1.80376 1.98677 1.87417 1.85477 1.97448 1.90146 1.87741 1.92400 1.91117 1.87202 1.95710 1.90400 1.92242 1.91844 1.90775 1.85116 1.91858 1.93092 1.89383 1.95325 1.88327 1.88207 1.94777 1.92272 1.91104 1.91585 1.89953 1.86492 1.91430 2.00265 1.88016 1.91890 1.86851 1.87387 2.19719 2.21460 1.87127 1.93203 1.94601 1.93826 1.88076 1.88093 1.88332 2.26298 2.17845 1.84171 1.93312 1.94535 1.94047 1.87308 1.88375 1.88535 1.94644 1.96000 1.91536 1.89209 1.87174 1.87473 2.01425 1.93349 1.87121 1.86641 1.88325 1.89181 2.14792 1.96913 2.16571 0.01991 3.13145 -2.09930 1.98606 -0.02555 1.10471 -1.09312 -3.10473 -3.11725 0.01400 -0.03589 3.09537 3.13645 -0.02164 0.02542 -3.13267 3.13763 0.00573 -0.03350 3.11778 1.22323 -0.90054 -2.96161 -1.88481 2.27460 0.21353 -1.26159 1.01089 3.02294 0.94883 -3.06188 -1.04982 3.04674 -0.96397 1.04809 1.27115 -0.87520 -2.89905 -0.96609 -3.11245 1.14689 -3.08509 1.05174 -0.97211 -3.13117 0.02714 -1.01142 2.14688 1.10253 -2.02235 -0.97865 -3.10801 1.15004 3.02282 0.89346 -1.13167 0.97490 -1.15446 3.10359 2.62025 -1.49322 0.59232 -1.42124 0.74847 2.83402 0.63788 2.80759 -1.39005 0.96409 3.13009 -1.09168 3.09791 -1.01927 1.04214 -1.12969 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0.00348 0.00524 0.00493 0.00494 0.00462 2.37360 2.37250 2.63887 1.88149 2.35607 2.80172 2.60913 1.92239 2.64313 2.72265 2.74328 2.96567 2.94862 2.92533 2.92873 2.96281 2.10057 2.92456 2.09277 2.09404 2.91954 2.09113 2.09665 2.92573 2.91706 2.10397 2.09288 2.09799 2.92938 2.92919 2.09509 2.09172 2.08965 2.08958 2.08992 2.09214 2.08945 2.09018 2.08534 2.08968 2.88903 2.08480 2.09175 1.90427 1.99273 2.17211 2.11694 1.95730 2.18842 2.13699 1.99642 1.94764 1.76148 1.92292 1.93173 1.89602 1.92414 2.00398 1.80349 1.98751 1.87419 1.85480 1.97430 1.90139 1.87770 1.92396 1.91099 1.87223 1.95694 1.90394 1.92267 1.91844 1.90769 1.85120 1.91858 1.93096 1.89366 1.95342 1.88322 1.88207 1.94791 1.92271 1.91086 1.91599 1.89935 1.86500 1.91459 2.00306 1.87960 1.91913 1.86848 1.87346 2.19735 2.21450 1.87118 1.93198 1.94590 1.93831 1.88081 1.88097 1.88335 2.26308 2.17846 1.84159 1.93324 1.94529 1.94046 1.87303 1.88376 1.88535 1.94636 1.96003 1.91539 1.89221 1.87181 1.87455 2.01472 1.93454 1.87057 1.86612 1.88240 1.89204 2.14825 1.96911 2.16540 0.01869 3.12991 -2.10000 1.98546 -0.02581 1.09799 -1.09973 -3.11100 -3.11793 0.01312 -0.03077 3.10029 3.13615 -0.02365 0.02724 -3.13256 3.13928 0.00756 -0.03389 3.11759 1.22109 -0.90347 -2.96501 -1.88464 2.27399 0.21245 -1.26019 1.01279 3.02462 0.95038 -3.05982 -1.04799 3.04771 -0.96249 1.04934 1.27031 -0.87582 -2.90003 -0.96729 -3.11343 1.14555 -3.08605 1.05101 -0.97320 -3.13156 0.02848 -1.01118 2.14885 1.10217 -2.02099 -0.97951 -3.10872 1.14917 3.02196 0.89275 -1.13255 0.97355 -1.15567 3.10222 2.62040 -1.49223 0.59265 -1.42115 0.74941 2.83429 0.63845 2.80900 -1.38930 0.96414 3.13038 -1.09147 3.09772 -1.01922 1.04211 -1.12977 1.03648 3.09781 0.99213 3.12525 -1.11185 3.11305 -1.03702 1.00907 -1.14507 0.98805 3.03413 -0.95885 -3.09583 1.15185 -3.11200 1.03421 -1.00130 1.10322 -1.03376 -3.06927 -1.06324 1.03025 3.13125 1.08291 -3.10678 -1.00579 -3.13162 -1.03813 1.06286 -3.13236 1.06671 -1.03790 0.93226 -1.15185 3.02673 -1.09760 3.10147 0.99686 -1.13504 0.99288 3.07655 1.03312 -3.12215 -1.03847 3.05985 -1.09542 0.98826 0.29443 -2.87788 2.45535 -0.71697 -1.79618 1.31469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000047 0.009839 0.002178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.556647e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 14 16 20 42 20 7 16 30 14 16 19 8 9 14 10 13 21 11 22 23 12 24 25 12 15 26 27 28 17 18 29 31 32 33 34 35 36 37 38 39 20 40 41 1.2562 1.2556 1.3963 0.9956 1.2468 1.4827 1.3806 1.0173 1.3986 1.4407 1.4519 1.5695 1.5603 1.5479 1.5497 1.5679 1.1116 1.5475 1.1074 1.1081 1.5449 1.1066 1.1095 1.5482 1.5436 1.1134 1.1075 1.1102 1.55 1.55 1.1087 1.1069 1.1058 1.1057 1.1059 1.1071 1.1057 1.1061 1.1035 1.1058 1.5287 1.1033 1.1067 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 20 7 7 16 14 14 16 5 5 5 8 8 9 7 7 7 10 10 13 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 12 12 15 10 10 10 11 11 27 8 8 8 17 17 18 1 1 6 11 11 11 31 31 32 2 2 5 13 13 13 34 34 35 13 13 13 37 37 38 6 6 6 20 20 40 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 42 16 30 30 16 19 19 8 9 14 9 14 14 10 13 21 13 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 15 26 15 26 26 11 27 28 27 28 28 17 18 29 18 29 29 6 7 7 31 32 33 32 33 33 5 6 6 34 35 36 35 36 36 37 38 39 38 39 39 20 40 41 40 41 41 4 19 19 109.1166 114.1669 124.4419 121.2929 112.1448 125.3599 122.4713 114.3596 111.5863 100.9241 110.1984 110.6697 108.6534 110.2677 114.8317 103.3481 113.8333 107.382 106.2703 113.1294 108.9456 107.5677 110.2369 109.5022 107.2589 112.1335 109.0913 110.1465 109.9187 109.3062 106.0634 109.9267 110.6335 108.5087 111.9132 107.9033 107.8347 111.5991 110.1637 109.4948 109.77 108.8349 106.8522 109.6811 114.7436 107.725 109.9448 107.0577 107.3651 125.8894 126.887 107.216 110.6971 111.4982 111.0542 107.7595 107.7691 107.9063 129.659 124.816 105.5222 110.7598 111.4604 111.181 107.3198 107.931 108.0227 111.523 112.2996 109.7418 108.4085 107.2426 107.4143 115.4081 110.7809 107.2124 106.9376 107.902 108.3925 123.067 112.8228 124.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D123 D124 D125 D126 D127 42 42 16 16 16 30 30 30 7 7 30 30 16 16 19 19 14 14 19 19 14 14 14 16 16 16 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 8 8 9 9 7 7 7 13 13 13 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 15 15 15 26 26 26 9 9 9 12 12 12 26 26 26 8 8 8 18 18 18 29 29 29 8 8 8 17 17 17 29 29 29 6 6 40 40 41 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 20 20 7 7 7 7 7 7 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 4 19 8 9 14 8 9 14 2 6 2 6 1 7 1 7 2 5 2 5 20 40 41 20 40 41 10 13 21 10 13 21 10 13 21 11 22 23 11 22 23 11 22 23 1 6 1 6 1 6 12 24 25 12 24 25 12 24 25 17 18 29 17 18 29 17 18 29 12 15 26 12 15 26 12 15 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 4 3 4 3 1.1409 179.419 -120.2809 113.793 -1.4639 63.295 -62.6311 -177.888 -178.6055 0.8023 -2.0565 177.3514 179.7055 -1.2398 1.4564 -179.489 179.7731 0.3284 -1.9194 178.6359 70.0861 -51.5974 -169.6877 -107.9915 130.3249 12.2346 -72.2838 57.9196 173.2019 54.3639 -175.4327 -60.1504 174.5652 -55.2313 60.051 72.8316 -50.1455 -166.1031 -55.3531 -178.3302 65.7122 -176.7628 60.2601 -55.6975 -179.4026 1.555 -57.9502 123.0073 63.1703 -115.8722 -56.0724 -178.076 65.8925 173.195 51.1914 -64.8401 55.8577 -66.1458 177.8226 150.1294 -85.5554 33.9374 -81.4308 42.8845 162.3772 36.548 160.8632 -79.6441 55.2382 179.3412 -62.5486 177.4971 -58.3998 59.7104 -64.7266 59.3765 177.4866 56.8581 179.0612 -63.7058 178.3883 -59.4085 57.8245 -65.5852 56.6179 173.8509 -54.9747 -177.4039 65.9746 -178.3314 59.2393 -57.3822 63.187 -59.2422 -175.8637 -60.8944 59.0565 179.4351 62.0626 -177.9865 -57.6079 -179.4152 -59.4643 60.9143 -179.5342 61.0525 -59.5351 53.4034 -66.0099 173.4025 -62.9212 177.6655 57.0779 -65.02 56.8937 176.2903 59.1557 -178.9306 -59.534 175.2869 -62.7994 56.5972 16.6522 -165.0901 140.3807 -41.3616 -103.1965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:17,18,15,12,10,9,19,13,11,8,20,14,16,7,5,6,3,4,1,2/E:(1,2)/CRV:11.3,12.3,13.3,18.1,19.1,20.1/rA:42O1O1OO1NNCCCCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s8;s1s6s7;s11;s2s5s6;s13;s13;s6;s3s4s19;s8;s9;s9;s10;s10;s11;s12;s12;s13;s5;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.640512 0.000000 3.560201 3.676971 0.000000 4.593866 4.581310 2.238003 0.000000 3.560333 2.349666 4.056581 5.642126 0.000000 2.330879 2.369237 2.660864 3.657999 2.278015 0.000000 2.505621 3.589650 4.082552 5.754782 1.493322 2.395257 0.000000 3.143308 4.589754 4.240506 6.246111 2.556709 3.498171 1.552191 0.000000 3.085906 4.594792 5.506147 6.963761 2.489680 3.444485 1.539922 2.557412 0.000000 4.557277 5.354739 5.606084 7.669291 3.154681 4.754426 2.532874 1.537805 2.954796 0.000000 4.530923 5.397324 6.628176 8.279538 3.144710 4.744053 2.559580 2.994665 1.541627 2.533527 0.000000 4.878647 6.093868 6.703166 8.602267 3.751721 5.359961 2.966667 2.537054 2.529759 1.532493 1.540443 0.000000 3.623377 4.482811 3.309297 5.507140 3.094367 3.603541 2.606292 1.554377 3.962589 2.580538 4.470814 3.933626 0.000000 1.202037 3.545448 3.193221 4.503149 2.379402 1.427751 1.566416 2.554416 2.515702 3.915092 3.912815 4.372056 3.053924 0.000000 5.446787 6.634133 7.975385 9.477508 4.516928 5.905614 3.902918 4.395002 2.519994 3.889937 1.531417 2.528571 5.921424 5.029585 0.000000 3.538361 1.207265 3.267829 4.498498 1.401917 1.452295 2.418871 3.510485 3.501263 4.409483 4.439523 5.098473 3.603708 2.390713 5.711493 0.000000 4.336892 5.965426 4.075668 6.198048 4.592587 4.877555 3.862709 2.521299 5.013028 3.279177 5.426194 4.553046 1.536127 4.141635 6.753267 5.089367 0.000000 4.917439 4.287219 3.810463 6.006760 3.259774 4.251494 3.420788 2.596791 4.771595 2.957143 4.986399 4.454713 1.531823 4.111169 6.506140 3.741956 2.509495 0.000000 2.957107 2.951890 2.412098 2.440749 3.676397 1.462271 3.815917 4.773184 4.804275 6.123918 6.172745 6.779477 4.596677 2.560225 7.262589 2.551901 5.688686 5.224741 0.000000 3.609902 3.635924 1.372491 1.206968 4.456933 2.506376 4.555753 5.093846 5.793978 6.504014 7.082878 7.414659 4.455739 3.360602 8.305714 3.376987 5.304548 5.005984 1.518568 0.000000 2.849897 5.452557 4.604373 6.486361 3.464567 3.947597 2.139271 1.126571 2.742390 2.160308 3.303626 2.728001 2.165879 2.712282 4.459434 4.303836 2.525061 3.495315 5.094607 5.393672 0.000000 3.371874 4.367486 5.786018 6.962786 2.656764 3.369640 2.184766 3.517874 1.108244 3.953249 2.179295 3.490340 4.782092 2.770001 2.761804 3.401797 5.948161 5.489244 4.625635 5.833205 3.761722 0.000000 2.781954 5.433263 5.771138 7.140201 3.426291 3.875019 2.170876 2.856694 1.110235 3.403143 2.185480 2.834094 4.272719 2.672505 2.729849 4.280223 5.055422 5.341924 5.084395 6.024779 2.577889 1.769080 0.000000 5.220212 6.225916 6.038436 8.190216 4.146622 5.596004 3.492795 2.170565 3.964909 1.108041 3.494102 2.173893 2.765295 4.715387 4.696224 5.314023 2.949583 3.071746 6.886181 7.076246 2.507613 5.007269 4.239365 0.000000 5.144818 4.919216 5.699472 7.765385 2.892897 4.834164 2.834489 2.189041 3.375684 1.106074 2.818545 2.174302 2.866758 4.294652 4.229941 4.161664 3.808380 2.670762 6.215230 6.598935 3.095441 4.190840 4.086670 1.763908 0.000000 5.102564 4.933091 6.713978 8.363449 2.843753 4.795091 2.830453 3.388974 2.172589 2.788020 1.118327 2.173651 4.670070 4.268530 2.161988 4.160662 5.802605 4.855521 6.238327 7.163139 3.992574 2.487430 3.096789 3.794740 2.613711 0.000000 5.983032 6.829951 7.653041 9.603355 4.541624 6.347393 3.976497 3.494868 3.491650 2.173727 2.180904 1.106181 4.744982 5.438970 2.772712 5.932046 5.277466 5.021133 7.786907 8.411214 3.740808 4.332906 3.839290 2.502198 2.491729 2.499195 0.000000 4.772300 6.809807 6.970843 8.819845 4.472182 5.724661 3.383821 2.820058 2.826469 2.177823 2.183948 1.106915 4.226612 4.538233 2.746802 5.723981 4.552450 5.027099 7.067839 7.667563 2.543888 3.837653 2.680767 2.496126 3.090977 3.096477 1.762914 0.000000 3.047420 3.971855 2.215541 4.389761 3.050166 2.840772 2.655100 2.184232 4.132394 3.503257 4.965860 4.709104 1.124265 2.516010 6.386091 3.119658 2.158011 2.152896 3.611009 3.347429 2.639731 4.774087 4.402587 3.838954 3.748106 5.159737 5.618197 4.962244 0.000000 4.501553 2.715235 4.746799 6.430672 1.010599 3.244523 2.194022 2.864315 2.961745 2.975911 3.116414 3.612708 3.367274 3.344082 4.513382 2.130945 4.841694 3.135844 4.589047 5.267420 3.898451 3.188268 3.991115 3.937947 2.383959 2.521862 4.194496 4.514615 3.577422 0.000000 5.327207 7.270539 8.185900 9.646402 5.116702 6.208637 4.219117 4.578281 2.800372 4.220683 2.192809 2.809174 6.132356 5.151285 1.095954 6.251544 6.775336 6.925837 7.497283 8.505300 4.366071 3.150825 2.552703 4.898584 4.795433 3.095710 3.156146 2.573292 6.575383 5.257562 0.000000 5.631091 6.526203 8.205051 9.511448 4.652334 5.898157 4.228055 5.035747 2.772885 4.710510 2.185866 3.493168 6.524034 5.188026 1.096061 5.694398 7.491466 7.081512 7.180928 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2.324602 0.000000 3.567267 2.386465 4.249782 5.791965 0.000000 2.365105 2.391135 2.719527 3.678068 2.246353 0.000000 2.511599 3.627266 4.235573 5.759812 1.482714 2.373497 0.000000 3.123466 4.711261 4.489858 6.374409 2.565417 3.522459 1.569476 0.000000 3.114411 4.597463 5.624481 6.842949 2.517018 3.427811 1.560331 2.566898 0.000000 4.552316 5.476254 5.913171 7.861198 3.182704 4.779842 2.559287 1.549712 2.961992 0.000000 4.563981 5.406560 6.828390 8.257712 3.183087 4.735145 2.593542 3.025911 1.547524 2.558206 0.000000 4.900522 6.158092 6.961394 8.667542 3.782949 5.372921 3.003606 2.567554 2.534720 1.544885 1.548186 0.000000 3.589460 4.713329 3.652384 5.828580 3.141682 3.682430 2.643526 1.567863 3.997185 2.612165 4.527393 3.978369 0.000000 1.256156 3.552331 3.203754 4.363480 2.337587 1.398575 1.547899 2.564039 2.524997 3.929318 3.928993 4.399924 3.077082 0.000000 5.505875 6.604177 8.144620 9.358019 4.559751 5.894233 3.950310 4.447264 2.541868 3.934265 1.543604 2.561902 5.993121 5.063878 0.000000 3.564257 1.255588 3.509586 4.746133 1.380601 1.440659 2.404287 3.565318 3.470021 4.463197 4.417554 5.113575 3.750213 2.355953 5.670998 0.000000 4.318115 6.225443 4.438085 6.547408 4.650040 4.990399 3.914243 2.549070 5.044433 3.301546 5.472908 4.586455 1.550038 4.202619 6.816680 5.256519 0.000000 4.891835 4.524439 4.191148 6.476066 3.307666 4.307453 3.459688 2.625828 4.829653 3.024635 5.075669 4.533773 1.549984 4.114646 6.609966 3.885355 2.538533 0.000000 2.979948 2.943644 2.437722 2.455186 3.637821 1.451862 3.789805 4.833507 4.739989 6.177618 6.124145 6.788463 4.752954 2.532607 7.185554 2.535608 5.904908 5.359336 0.000000 3.395537 3.924440 1.396272 1.246797 4.564270 2.519831 4.576227 5.213894 5.741800 6.669975 7.104756 7.501436 4.712595 3.262607 8.270967 3.566849 5.591565 5.337923 1.528733 0.000000 2.798775 5.532276 4.777363 6.479103 3.440563 3.943173 2.122344 1.111560 2.707397 2.160184 3.301016 2.745849 2.161089 2.707745 4.487029 4.318443 2.555937 3.514151 5.126953 5.420332 0.000000 3.388520 4.317525 5.838160 6.756028 2.687968 3.320006 2.187022 3.522984 1.107428 3.968974 2.192446 3.501838 4.816227 2.748817 2.777909 3.333478 5.978462 5.550665 4.491883 5.711207 3.715326 0.000000 2.800330 5.440125 5.819376 6.906006 3.435071 3.862307 2.169398 2.818336 1.108111 3.362011 2.183507 2.808898 4.247874 2.689262 2.774733 4.250906 5.021938 5.345899 5.028473 5.899880 2.495596 1.783949 0.000000 5.201768 6.373562 6.370726 8.426871 4.172352 5.629749 3.516738 2.178989 3.967019 1.106606 3.515346 2.185431 2.783619 4.731899 4.740334 5.384353 2.956494 3.133276 6.967182 7.273183 2.521095 5.016715 4.187063 0.000000 5.142483 5.040600 6.039996 8.046912 2.918740 4.853174 2.850972 2.194753 3.385851 1.109483 2.842676 2.179677 2.907360 4.294834 4.268352 4.214193 3.841772 2.748825 6.263574 6.816545 3.089301 4.215570 4.056071 1.770586 0.000000 5.126355 4.926784 6.935185 8.417476 2.876915 4.773384 2.845439 3.405533 2.174499 2.803609 1.113406 2.167108 4.723951 4.262427 2.162207 4.126640 5.847087 4.943749 6.177119 7.225227 3.974783 2.510890 3.092956 3.810067 2.632901 0.000000 6.005889 6.885905 7.936711 9.707940 4.570705 6.355811 4.010277 3.525440 3.498004 2.189253 2.187102 1.107517 4.792039 5.462973 2.802629 5.941591 5.312231 5.105876 7.791468 8.522498 3.766468 4.348793 3.822481 2.523726 2.497857 2.491965 0.000000 4.776890 6.866766 7.183525 8.794165 4.491195 5.728783 3.409796 2.840995 2.810767 2.182647 2.176972 1.110195 4.253836 4.563106 2.774239 5.730171 4.570100 5.092604 7.068401 7.696515 2.561626 3.822737 2.629589 2.504616 3.095017 3.082977 1.781020 0.000000 3.002035 4.247614 2.559556 4.725000 3.112824 2.961633 2.687904 2.178477 4.164260 3.519546 5.014311 4.738335 1.108673 2.544498 6.446210 3.312146 2.154056 2.158093 3.822295 3.628873 2.600572 4.808576 4.374341 3.837572 3.782632 5.213002 5.649874 4.966163 0.000000 4.535930 2.712276 5.091547 6.706931 1.017284 3.218411 2.222487 2.998195 2.935604 3.121921 3.104990 3.677581 3.594180 3.330361 4.470311 2.097598 5.075888 3.400881 4.555292 5.478190 3.980258 3.113093 3.968650 4.106269 2.542357 2.476954 4.252141 4.573956 3.793984 0.000000 5.370480 7.244491 8.314037 9.441094 5.150263 6.191321 4.257573 4.620217 2.803894 4.255539 2.194456 2.838091 6.186696 5.182497 1.106885 6.209569 6.820730 7.015840 7.414985 8.417425 4.386920 3.141876 2.578422 4.933725 4.827420 3.093492 3.190132 2.595079 6.611949 5.227862 0.000000 5.697113 6.444208 8.328028 9.330301 4.686397 5.866876 4.267198 5.084305 2.800818 4.755213 2.203763 3.529765 6.594229 5.212304 1.105796 5.621310 7.557697 7.178736 7.059738 8.285214 5.181359 2.579241 3.131512 5.661362 4.968436 2.513417 3.810799 3.802278 6.909938 4.614667 1.787364 0.000000 6.516236 7.317275 9.015032 10.345721 5.260421 6.821634 4.780697 5.082730 3.511720 4.255275 2.198118 2.807731 6.587528 6.024979 1.105738 6.454343 7.346589 7.048605 8.157147 9.225769 5.187641 3.795796 3.794456 4.929966 4.473722 2.516287 2.593824 3.105836 7.167250 4.987774 1.787425 1.788105 0.000000 4.999385 6.566344 4.369129 6.509372 5.312050 5.473658 4.766959 3.521826 6.022562 4.266764 6.493748 5.632696 2.200213 4.888337 7.877691 5.734147 1.105933 2.738687 6.210448 5.654208 3.616712 6.897884 6.041563 3.874816 4.642916 6.783291 6.311878 5.664444 2.517009 5.730588 7.913462 8.590272 8.400982 0.000000 5.103627 6.879255 5.498359 7.629245 5.093204 5.800438 4.353736 2.816809 5.285400 3.026533 5.408850 4.267918 2.209966 4.940773 6.689903 5.908796 1.107100 2.851850 6.839193 6.639288 2.822408 6.306930 5.270666 2.340105 3.595551 5.786467 4.810582 4.233082 3.093065 5.344641 6.693431 7.542465 7.070533 1.782629 0.000000 3.864907 6.641529 4.492028 6.357050 5.033065 5.041296 4.036426 2.799524 5.005543 3.748322 5.599174 4.773964 2.205372 4.071684 6.810962 5.577377 1.105692 3.508862 5.854945 5.500754 2.360840 5.930754 4.748772 3.472499 4.495476 6.150929 5.598493 4.520162 2.484558 5.599003 6.647149 7.540896 7.427843 1.788459 1.790444 0.000000 5.666535 5.341861 5.283368 7.568930 3.901723 5.237444 3.997130 2.944726 5.153690 2.774969 5.076060 4.289405 2.209920 4.913728 6.561991 4.711883 2.795929 1.106063 6.381577 6.425369 3.800378 5.966816 5.673734 2.613956 2.388717 4.912661 4.648558 4.892910 3.094733 3.764597 6.992273 7.238909 6.837530 3.060700 2.661390 3.841716 0.000000 4.933237 3.592734 4.152648 6.316542 2.624405 3.852279 3.231966 2.893472 4.596193 3.253617 4.853720 4.617256 2.217698 3.941049 6.390819 3.118270 3.518153 1.103498 4.933472 5.131279 3.931386 5.143390 5.299479 3.662634 2.707492 4.521612 5.175556 5.337850 2.542155 2.587591 6.934460 6.821020 6.841476 3.769658 3.867450 4.383454 1.792191 0.000000 5.432190 4.936097 4.027592 6.340176 4.160454 4.787970 4.367790 3.567039 5.816883 4.084445 6.161983 5.608046 2.187043 4.749214 7.696751 4.460132 2.771643 1.105805 5.608982 5.309873 4.326375 6.494999 6.280130 4.058006 3.832878 6.029453 6.173747 6.103500 2.464278 4.313301 8.073495 8.247450 8.152421 2.510911 3.211889 3.759097 1.780807 1.780703 0.000000 2.919613 3.789425 3.253220 2.653535 4.285143 2.112327 4.204661 5.339792 4.857579 6.697677 6.338313 7.111002 5.463111 2.817811 7.212584 3.318370 6.518420 6.248902 1.103332 2.130057 5.451490 4.481618 4.977872 7.513566 6.900097 6.510374 8.146917 7.273645 4.558406 5.227214 7.331342 6.999780 8.247153 6.903350 7.442397 6.304976 7.235079 5.874060 6.562044 0.000000 4.019780 2.471985 3.032306 2.864915 3.887798 2.069726 4.405346 5.532818 5.328760 6.751893 6.606355 7.374761 5.415002 3.390097 7.660689 2.569106 6.676911 5.755073 1.106747 2.145244 5.975874 4.948132 5.778310 7.588648 6.670816 6.486084 8.311343 7.780224 4.533476 4.660162 8.014688 7.436041 8.586416 6.925732 7.580986 6.753808 6.771293 5.154049 5.960940 1.792432 0.000000 4.156484 4.882697 0.995621 2.404942 5.180178 3.706995 5.106079 5.163400 6.505242 6.577590 7.686829 7.698699 4.136819 4.086372 9.014617 4.481863 4.633946 4.638866 3.298766 1.962490 5.369908 6.776085 6.625389 6.907839 6.737199 7.827382 8.663252 7.862115 3.082216 5.988632 9.135076 9.246198 9.873681 4.349849 5.721484 4.649469 5.702674 4.751207 4.265027 4.008706 3.841839 0.000000 0.5120393 0.2428576 0.2097278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 238 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12320 LenP2D= 39672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.25D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -955.349190087745 -955.123621225040 0.225568862705 -955.707945140560 -0.584323915519 -955.677088620351 0.030856520209 -955.848488796996 -0.171400176645 -955.923628452572 -0.075139655575 -955.924855067700 -0.001226615128 -955.925466400341 -0.000611332641 -955.925482301894 -0.000015901553 -955.925485884676 -0.000003582782 -955.925735902544 -0.000250017869 -955.925735949839 -0.000000047294 -955.925735997124 -0.000000047286 -955.925736496449 -0.000000499325 -955.925736528445 -0.000000031996 -955.925736529649 -0.000000001204 -955.925736530004 -0.000000000355 -955.925736529993 0.000000000011 -955.925736530027 -0.000000000034 -955.925736530 19 9.520223553967e+02 -5.727321222892e+03 2.071447729424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62036035e+00 5.95695369e-01 -1.43604668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003545935 0.006423283 0.076375423 -0.041770073 -0.010950376 -0.054432191 0.021171663 0.017691264 -0.006892013 -0.065733745 -0.005069347 0.014576423 -0.011702576 0.004477616 0.020917732 0.005900470 0.003971237 -0.002270117 -0.011992931 -0.008628102 0.000779559 0.001781837 0.002104963 0.007551176 0.004397227 -0.005239109 0.004536925 0.003847081 0.006642951 0.002479310 0.001936314 -0.001495646 0.001285043 0.004667081 0.001122891 -0.004551298 -0.011194529 -0.003508325 0.007171080 -0.002245686 -0.009391166 -0.087083290 0.001496957 -0.003863223 -0.003582854 0.046391923 0.007941687 0.053453906 -0.002984298 0.001284852 0.002210109 -0.002755513 0.000973700 -0.004394257 0.004714711 -0.017555638 0.000651181 0.038590132 -0.001274999 -0.008000705 -0.001609769 -0.002158378 -0.008389259 -0.001693283 0.001550569 -0.001374535 0.000971642 0.002403019 -0.000881324 -0.000489584 -0.000242059 -0.000272753 0.000116885 -0.001263632 -0.001798209 0.000608584 0.001214743 0.003483863 0.001095081 -0.000803816 -0.001462785 -0.001885283 -0.000908539 0.002386015 0.009984362 0.003956787 -0.002137949 -0.000067338 -0.001412137 -0.007822961 -0.000534258 0.002432583 0.006824367 -0.002311176 -0.006368276 -0.000946010 0.005768535 0.001321197 -0.003346712 -0.004430507 0.005014990 -0.002247127 0.007197751 0.002592564 -0.001738099 -0.000276003 -0.002309409 0.006109009 0.006300932 0.003238661 -0.001222159 -0.001258039 -0.004979136 -0.004340211 -0.004233761 0.003766827 0.000202874 0.001266481 0.005616844 -0.009478880 0.005671303 0.007868347 0.006846206 -0.001162663 -0.006190261 0.000825497 0.087083290 0.016217587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.942577705118 -955.942705336674 -0.000127631556 -955.942703436959 0.000001899715 -955.942706414927 -0.000002977968 -955.942931787238 -0.000225372311 -955.942932115007 -0.000000327769 -955.942932150539 -0.000000035532 -955.942932435930 -0.000000285391 -955.942932502221 -0.000000066291 -955.942932503300 -0.000000001079 -955.942932503501 -0.000000000201 -955.942932503502 0.000000000000 -955.942932503537 -0.000000000035 -955.942932504 13 9.513685935261e+02 -5.686121614195e+03 2.051202307465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825901 -18.779719 -18.763507 -18.755599 -14.064810 -14.042401 -10.053525 -10.045481 -10.022004 -9.973970 -9.970346 -9.917333 -9.916230 -9.911694 -9.904793 -9.904209 -9.902018 -9.893049 -9.883973 -9.882113 -1.032337 -0.995690 -0.966826 -0.952111 -0.906390 -0.855661 -0.773107 -0.732471 -0.716653 -0.695964 -0.681847 -0.620149 -0.614985 -0.607769 -0.597693 -0.574058 -0.559731 -0.547237 -0.517687 -0.503415 -0.471952 -0.467687 -0.455759 -0.440236 -0.430792 -0.424715 -0.418065 -0.411848 -0.408668 -0.390197 -0.387296 -0.378018 -0.375522 -0.371815 -0.367280 -0.363652 -0.358225 -0.350903 -0.349626 -0.346349 -0.342523 -0.326134 -0.322394 -0.309091 -0.308147 -0.295961 -0.291748 -0.288346 -0.285843 -0.275136 -0.270090 -0.261101 -0.245451 -0.237841 -0.227794 -0.222624 -0.062683 -0.062307 -0.003017 0.022778 0.033045 0.067951 0.072513 0.081795 0.091519 0.092130 0.096120 0.100256 0.104350 0.117750 0.121511 0.124248 0.127162 0.133629 0.134876 0.140816 0.142767 0.146694 0.149615 0.153212 0.162664 0.166343 0.167824 0.170348 0.175839 0.179207 0.182997 0.190628 0.193177 0.198331 0.207339 0.213128 0.217570 0.219413 0.231130 0.238787 0.239226 0.244304 0.250172 0.258443 0.260668 0.269229 0.277540 0.288257 0.292774 0.296797 0.302950 0.307196 0.312753 0.323137 0.329197 0.334495 0.337293 0.345536 0.358719 0.366433 0.372875 0.379496 0.391164 0.398450 0.405528 0.409477 0.423490 0.427118 0.432078 0.442140 0.453616 0.460419 0.468386 0.478214 0.483034 0.496010 0.497812 0.511460 0.515414 0.528941 0.553744 0.559803 0.566550 0.579111 0.590339 0.607192 0.625754 0.660594 0.664362 0.679392 0.687899 0.706002 0.717151 0.739619 0.750032 0.762678 0.777167 0.791110 0.798166 0.812648 0.820496 0.831993 0.842685 0.861062 0.871070 0.876002 0.880081 0.905323 0.922953 0.935033 0.938417 0.960229 0.968544 0.971222 1.003645 1.016605 1.031613 1.055555 1.062075 1.073830 1.077490 1.082406 1.088130 1.105684 1.110846 1.123237 1.142483 1.165971 1.166402 1.181751 1.206560 1.209107 1.231434 1.238341 1.246638 1.288704 1.333442 1.352910 1.380527 1.411991 1.448148 1.498078 1.510692 1.557117 1.575186 1.653694 1.695905 1.757977 22.345269 22.381462 22.433820 22.529148 22.555832 22.561748 22.602942 22.628310 22.643083 22.654428 22.678537 22.697985 22.710576 22.720350 31.472593 31.537990 41.433713 41.514320 41.536337 41.564360 29.116074 29.117038 29.116904 29.117650 22.043588 22.044178 15.957923 15.958462 15.954568 15.957540 15.956365 15.959016 15.957640 15.955988 15.958818 15.956963 15.957353 15.956731 15.956753 15.956671 2.504609 2.204403 2.623186 2.855289 2.327712 1.963808 1.412805 1.344561 1.689943 1.584721 1.393729 1.429727 1.360299 1.752512 1.828347 1.572300 1.370260 1.618049 1.261516 1.334961 1.629960 1.529057 1.349416 1.330241 1.162692 1.550546 2.037597 1.069666 1.260046 1.757324 1.539772 1.847661 1.429265 1.307854 1.275985 1.656853 1.435979 2.091559 1.491821 1.326810 1.058846 1.150113 1.338125 1.303978 1.177145 1.316571 1.190656 2.297416 1.322204 1.432562 1.423093 2.243541 2.305119 2.305909 1.976703 2.373255 2.284497 2.260917 2.318488 1.548824 1.370442 1.329971 1.186444 1.316811 1.393450 1.544925 1.073901 1.445798 1.490292 1.384194 1.305648 1.254949 1.423293 1.322993 1.310269 1.692195 1.086649 1.316060 1.108886 1.494667 1.345950 1.486426 1.650835 1.374997 1.407593 1.186382 1.243177 1.433200 1.329661 1.496354 1.417155 1.485853 1.546283 1.892695 1.687577 1.580936 1.448891 1.481709 1.724596 1.974897 1.848157 1.616519 1.656141 1.931839 1.518505 1.798387 1.379981 1.666321 1.690379 1.590621 1.650537 1.836836 1.546501 1.563616 1.587175 2.375219 1.940492 2.208906 2.166160 2.141917 2.224798 2.033892 2.020021 2.121503 2.054383 2.271680 2.321270 2.586203 2.737814 2.632690 2.852850 2.763461 2.218093 2.148753 2.394382 2.268749 2.435941 1.980536 2.089057 2.010217 2.197627 2.153560 2.616276 2.227600 1.840931 2.206175 2.495840 2.447893 2.460537 2.458065 2.466858 2.643411 2.657114 2.542835 2.582789 2.577217 2.672744 2.716192 2.716303 2.858514 2.639971 3.018537 2.908901 2.817186 2.772682 3.019609 3.013024 2.903462 2.866386 3.052992 2.984563 2.858722 2.747027 2.862264 2.675422 2.817505 2.648088 2.906233 2.829750 2.768093 2.865451 2.781666 2.694750 2.699563 2.717118 2.750234 2.751069 2.733836 2.721863 2.730703 2.767808 2.903060 2.993104 3.074350 3.172484 3.083104 3.178241 3.150239 3.624123 4.161712 4.585605 5.099892 5.162895 5.221079 57.405824 57.397126 57.411447 57.410355 57.409324 57.393164 57.407937 57.402391 57.394667 57.400905 57.364623 57.397157 57.389017 57.394917 80.072607 80.075929 105.855252 105.843563 105.844133 105.840741 9.513685935261D+02 PT14325.300S 2018-04-13T23:33:20.000+02:00 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.164553 -0.198988 -0.421123 -0.199991 -0.455867 -0.224336 0.228276 -0.004679 -0.503095 -0.511242 0.001794 -0.454951 -0.107441 0.103625 -0.768520 0.184758 -0.752874 -0.750885 -0.460599 0.225302 0.210360 0.219288 0.232097 0.218321 0.211393 0.205276 0.208150 0.203969 0.277454 0.308951 0.218943 0.223029 0.221218 0.215634 0.209992 0.229516 0.224522 0.226632 0.215709 0.281783 0.284340 0.388813 0.00000 -14.04240 -10.05353 -10.04548 -10.02200 -9.97397 -9.97035 -9.91733 -9.91623 -9.91169 -9.90479 -9.90421 -9.90202 -9.89305 -9.88397 -9.88211 -1.03234 -0.99569 -0.96683 -0.95211 -0.90639 -0.85566 -0.77311 -0.73247 -0.71665 -0.69596 -0.68185 -0.62015 -0.61499 -0.60777 -0.59769 -0.57406 -0.55973 -0.54724 -0.51769 -0.50341 -0.47195 -0.46769 -0.45576 -0.44024 -0.43079 -0.42471 -0.41806 -0.41185 -0.40867 -0.39020 -0.38730 -0.37802 -0.37552 -0.37182 -0.36728 -0.36365 -0.35823 -0.35090 -0.34963 -0.34635 -0.34252 -0.32613 -0.32239 -0.30909 -0.30815 -0.29596 -0.29175 -0.28835 -0.28584 -0.27514 -0.27009 -0.26110 -0.24545 -0.23784 -0.22779 -0.22262 -0.06268 -0.06231 -0.00302 0.02278 0.03305 0.06795 0.07251 0.08180 0.09152 0.09213 0.09612 0.10026 0.10435 0.11775 0.12151 0.12425 0.12716 0.13363 0.13488 0.14082 0.14277 0.14669 0.14962 0.15321 0.16266 0.16634 0.16782 0.17035 0.17584 0.17921 0.18300 0.19063 0.19318 0.19833 0.20734 0.21313 0.21757 0.21941 0.23113 0.23879 0.23923 0.24430 0.25017 0.25844 0.26067 0.26923 0.27754 0.28826 0.29277 0.29680 0.30295 0.30720 0.31275 0.32314 0.32920 0.33449 0.33729 0.34554 0.35872 0.36643 0.37288 0.37950 0.39116 0.39845 0.40553 0.40948 0.42349 0.42712 0.43208 0.44214 0.45362 0.46042 0.46839 0.47821 0.48303 0.49601 0.49781 0.51146 0.51541 0.52894 0.55374 0.55980 0.56655 0.57911 0.59034 0.60719 0.62575 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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 41 H 1S 2S 42 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|41 H 1S|2S|42 H 1S|2S 1.13252 0.85914 0.97628 0.85533 1.29161 1.04239 1.04134 0.42906 0.37266 0.20887 1.13252 0.85919 0.97532 0.84698 1.19625 1.07036 1.11491 0.36852 0.38238 0.29648 1.13237 0.85937 0.95428 0.89015 1.20640 0.99165 1.24691 0.43252 0.20659 0.49172 1.13255 0.85913 0.97958 0.85193 1.04756 1.30055 1.02363 0.24250 0.44968 0.33600 1.15909 0.83114 0.81055 0.77009 0.97018 1.18116 0.97786 0.16270 0.45036 0.14353 1.15918 0.83100 0.82405 0.70158 0.97363 1.14518 0.97880 0.09122 0.40963 0.08589 1.17439 0.81375 0.72797 0.58310 0.89745 0.90827 0.74793 -0.03897 0.06813 -0.11889 1.17435 0.81398 0.71948 0.62272 0.86250 0.83016 0.91457 -0.00143 -0.04292 0.09511 1.17430 0.81406 0.72192 0.66548 0.85987 0.88495 0.91456 0.07638 0.17648 0.19523 1.17427 0.81414 0.71979 0.64728 0.86228 0.90364 0.89856 0.09535 0.19636 0.19532 1.17433 0.81413 0.72325 0.54132 0.85221 0.86615 0.89237 0.00360 0.00353 0.12325 1.17430 0.81418 0.72074 0.64517 0.89069 0.85630 0.91020 0.16200 0.07124 0.20219 1.17433 0.81405 0.71889 0.61463 0.90114 0.85514 0.85351 0.14699 0.02196 0.00188 1.17452 0.81385 0.78506 0.29968 0.88225 0.73944 0.86629 0.08693 0.16331 0.08721 1.17425 0.81429 0.72392 0.71574 0.89701 0.89679 0.91157 0.19514 0.19871 0.22066 1.17447 0.81436 0.79182 0.11456 0.86075 0.79028 0.85059 0.15406 0.15193 0.11726 1.17427 0.81428 0.72459 0.70450 0.91281 0.88397 0.90316 0.22876 0.17648 0.21252 1.17425 0.81428 0.72367 0.70221 0.91783 0.91656 0.87054 0.21834 0.24993 0.14745 1.17421 0.81426 0.73488 0.65844 0.77863 0.91179 0.99216 0.05142 0.14564 0.17264 1.17470 0.81401 0.81544 0.21421 0.84341 0.83532 0.73920 0.08663 0.08561 0.16089 0.51220 0.27759 0.51291 0.27372 0.50930 0.25782 0.51439 0.26926 0.51570 0.27449 0.51714 0.28986 0.51456 0.27799 0.51240 0.28849 0.51709 0.23038 0.48836 0.19139 0.50982 0.27581 0.51080 0.26958 0.51056 0.27116 0.51111 0.27384 0.51156 0.28378 0.51123 0.26241 0.51284 0.27045 0.51280 0.25502 0.51103 0.27456 0.50330 0.21558 0.49733 0.21777 0.47053 0.14198 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.209204 -0.242887 -0.411964 -0.223121 -0.456668 -0.200161 0.236862 0.011488 -0.483224 -0.506970 0.005846 -0.446995 -0.102517 0.101454 -0.748081 0.179925 -0.735340 -0.735060 -0.434075 0.230587 0.210216 0.213362 0.232879 0.216357 0.209809 0.193002 0.207454 0.199111 0.252528 0.320253 0.214371 0.219615 0.218285 0.215048 0.204655 0.226362 0.216719 0.232181 0.214401 0.281119 0.284899 0.387481 0.00000 1.79113643e+00 5.22717305e-01 -3.24389618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5526 1.3286 -0.8245 4.8137 -124.7239 -113.2447 -135.0835 -7.1668 -0.8298 -1.9104 -0.3733 11.1060 -10.7328 -7.1668 -0.8298 -1.9104 40.5408 -9.1630 1.7179 -38.2529 17.0307 -25.0142 22.3366 8.5801 12.3837 4.3683 -5047.1153 -1949.2274 -1036.8004 -45.0439 236.4882 18.1029 -3.9404 42.4865 -12.1802 -996.7805 -991.1870 -513.8386 16.9198 -6.6020 -15.3474 0 -955.9429325 4.739E-9 8.287E-5 -0.2775024,8.2570591,-7.9795567,-5.3283444,-0.6169151,-1.4203347 C01 [X(C14H22N2O4)] 1.7911364 0.5227173 -0.3243896 @ 0.000073602 -0.000079247 -0.000238568 0.000071829 0.000024169 0.000108373 0.000040058 -0.000000571 0.000014459 0.000014825 -0.000077534 0.000053407 0.000082540 -0.000062001 0.000041194 -0.000170367 -0.000165587 -0.000068341 0.000087922 0.000242709 -0.000141308 0.000001471 -0.000123709 0.000054694 -0.000081955 -0.000023833 0.000109242 0.000063434 -0.000042564 -0.000062123 0.000054985 -0.000016764 0.000065790 0.000015859 0.000009027 -0.000064288 0.000051628 -0.000000716 -0.000007771 0.000000655 0.000244551 0.000367965 0.000003278 -0.000039784 -0.000001317 -0.000250293 -0.000092679 -0.000167822 -0.000051084 0.000064828 0.000062775 -0.000059270 0.000021451 -0.000058046 0.000318940 -0.000012964 0.000194682 -0.000099483 0.000138708 -0.000115141 0.000007064 -0.000029074 0.000042245 -0.000031362 -0.000000776 -0.000003244 0.000050019 0.000006584 0.000006510 -0.000027586 -0.000025566 0.000002226 0.000045264 -0.000028265 0.000013471 0.000001258 0.000007872 0.000017504 0.000002211 0.000008405 0.000002901 -0.000010039 -0.000016339 -0.000007644 0.000013717 -0.000047874 -0.000037095 -0.000019275 0.000053180 -0.000004099 -0.000006074 0.000002092 -0.000007944 -0.000003941 0.000002059 0.000011217 0.000006474 -0.000013757 0.000004424 0.000027790 0.000015604 0.000002398 -0.000006261 0.000008927 -0.000005486 0.000015016 0.000009491 -0.000014736 -0.000011111 -0.000012960 0.000008040 -0.000029520 -0.000003806 -0.000008939 -0.000012544 -0.000024429 -0.000025684 -0.000078499 0.000042213 -0.000022237 -0.000066081 0.000041418 -0.000099243 -0.000035096 -0.000002492 -0.000022444 260.1607999999998 AuxInfo=1/0/N:17,18,15,12,10,9,19,13,11,8,20,14,16,7,5,6,3,4,1,2/E:(1,2)/CRV:11.3,12.3,13.3,18.1,19.1,20.1/rA:42O1O1OO1NNCCCCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s8;s1s6s7;s11;s2s5s6;s13;s13;s6;s3s4s19;s8;s9;s9;s10;s10;s11;s12;s12;s13;s5;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000289059 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:17,18,15,12,10,9,19,13,11,8,20,14,16,7,5,6,3,4,1,2/E:(1,2)/CRV:11.3,12.3,13.3,18.1,19.1,20.1/rA:42O1O1OO1NNCCCCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s8;s1s6s7;s11;s2s5s6;s13;s13;s6;s3s4s19;s8;s9;s9;s10;s10;s11;s12;s12;s13;s5;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21625.inp" -scrdir="/scratch/" chk=000289059-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 000289059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000400 0.000099 0.052077 0.014730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.054032e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1727.6077807040 244 568 244 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:17,18,15,12,10,9,19,13,11,8,20,14,16,7,5,6,3,4,1,2/E:(1,2)/CRV:11.3,12.3,13.3,18.1,19.1,20.1/rA:42O1O1OO1NNCCCCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s8;s1s6s7;s11;s2s5s6;s13;s13;s6;s3s4s19;s8;s9;s9;s10;s10;s11;s12;s12;s13;s5;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705022 0.000000 3.451990 3.980011 0.000000 4.266403 4.977879 2.324603 0.000000 3.567267 2.386465 4.249782 5.791965 0.000000 2.365105 2.391135 2.719526 3.678068 2.246354 0.000000 2.511599 3.627265 4.235572 5.759813 1.482714 2.373497 0.000000 3.123465 4.711261 4.489858 6.374409 2.565417 3.522458 1.569476 0.000000 3.114410 4.597463 5.624480 6.842949 2.517018 3.427811 1.560331 2.566897 0.000000 4.552315 5.476253 5.913170 7.861198 3.182704 4.779842 2.559287 1.549712 2.961992 0.000000 4.563981 5.406560 6.828389 8.257713 3.183087 4.735145 2.593542 3.025911 1.547524 2.558206 0.000000 4.900522 6.158092 6.961393 8.667542 3.782949 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6.788463 4.752954 2.532608 7.185553 2.535607 5.904908 5.359336 0.000000 3.395537 3.924440 1.396272 1.246797 4.564270 2.519830 4.576227 5.213894 5.741800 6.669975 7.104756 7.501435 4.712595 3.262607 8.270967 3.566848 5.591565 5.337923 1.528733 0.000000 2.798774 5.532276 4.777362 6.479103 3.440564 3.943172 2.122344 1.111560 2.707397 2.160184 3.301016 2.745849 2.161089 2.707745 4.487029 4.318443 2.555937 3.514151 5.126953 5.420331 0.000000 3.388520 4.317525 5.838160 6.756028 2.687968 3.320006 2.187022 3.522984 1.107428 3.968974 2.192447 3.501838 4.816227 2.748817 2.777909 3.333478 5.978462 5.550666 4.491883 5.711207 3.715326 0.000000 2.800329 5.440124 5.819375 6.906006 3.435070 3.862306 2.169398 2.818335 1.108110 3.362010 2.183507 2.808898 4.247873 2.689262 2.774732 4.250905 5.021938 5.345899 5.028473 5.899880 2.495596 1.783949 0.000000 5.201768 6.373562 6.370725 8.426871 4.172353 5.629749 3.516739 2.178990 3.967020 1.106606 3.515346 2.185431 2.783619 4.731899 4.740334 5.384354 2.956493 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1.781020 0.000000 3.002035 4.247613 2.559555 4.725000 3.112824 2.961633 2.687905 2.178477 4.164260 3.519546 5.014312 4.738335 1.108673 2.544498 6.446210 3.312147 2.154055 2.158094 3.822295 3.628873 2.600572 4.808576 4.374340 3.837572 3.782632 5.213002 5.649874 4.966163 0.000000 4.535930 2.712277 5.091547 6.706932 1.017284 3.218411 2.222487 2.998195 2.935605 3.121920 3.104990 3.677580 3.594180 3.330361 4.470311 2.097599 5.075888 3.400881 4.555292 5.478191 3.980258 3.113093 3.968649 4.106269 2.542356 2.476954 4.252140 4.573956 3.793984 0.000000 5.370480 7.244490 8.314037 9.441095 5.150263 6.191321 4.257573 4.620217 2.803894 4.255539 2.194456 2.838091 6.186696 5.182496 1.106884 6.209569 6.820730 7.015840 7.414985 8.417425 4.386920 3.141876 2.578422 4.933726 4.827419 3.093492 3.190132 2.595079 6.611949 5.227861 0.000000 5.697112 6.444208 8.328027 9.330302 4.686397 5.866876 4.267197 5.084305 2.800818 4.755212 2.203763 3.529765 6.594228 5.212304 1.105796 5.621310 7.557697 7.178736 7.059738 8.285213 5.181359 2.579241 3.131512 5.661362 4.968436 2.513417 3.810799 3.802278 6.909938 4.614667 1.787363 0.000000 6.516236 7.317276 9.015032 10.345722 5.260422 6.821634 4.780697 5.082730 3.511720 4.255275 2.198118 2.807731 6.587529 6.024979 1.105738 6.454343 7.346589 7.048605 8.157147 9.225769 5.187642 3.795796 3.794457 4.929967 4.473722 2.516287 2.593825 3.105836 7.167250 4.987774 1.787425 1.788105 0.000000 4.999385 6.566344 4.369129 6.509372 5.312050 5.473658 4.766959 3.521827 6.022562 4.266764 6.493748 5.632696 2.200213 4.888337 7.877691 5.734148 1.105933 2.738687 6.210448 5.654208 3.616713 6.897884 6.041564 3.874816 4.642917 6.783292 6.311878 5.664445 2.517010 5.730588 7.913462 8.590272 8.400983 0.000000 5.103628 6.879255 5.498359 7.629246 5.093204 5.800438 4.353737 2.816810 5.285400 3.026533 5.408850 4.267918 2.209966 4.940773 6.689904 5.908797 1.107101 2.851850 6.839193 6.639289 2.822408 6.306930 5.270667 2.340105 3.595551 5.786468 4.810582 4.233082 3.093066 5.344641 6.693432 7.542465 7.070533 1.782629 0.000000 3.864907 6.641529 4.492028 6.357050 5.033065 5.041296 4.036426 2.799525 5.005543 3.748322 5.599174 4.773964 2.205371 4.071685 6.810962 5.577377 1.105691 3.508861 5.854945 5.500754 2.360840 5.930754 4.748773 3.472499 4.495477 6.150930 5.598492 4.520162 2.484558 5.599003 6.647149 7.540896 7.427843 1.788459 1.790444 0.000000 5.666535 5.341861 5.283367 7.568930 3.901723 5.237444 3.997130 2.944726 5.153690 2.774969 5.076060 4.289405 2.209921 4.913728 6.561992 4.711884 2.795930 1.106062 6.381577 6.425368 3.800379 5.966816 5.673734 2.613956 2.388718 4.912662 4.648559 4.892911 3.094733 3.764597 6.992274 7.238909 6.837530 3.060700 2.661390 3.841715 0.000000 4.933238 3.592734 4.152648 6.316543 2.624405 3.852279 3.231967 2.893473 4.596193 3.253617 4.853721 4.617256 2.217699 3.941049 6.390819 3.118270 3.518154 1.103499 4.933472 5.131279 3.931386 5.143390 5.299479 3.662635 2.707492 4.521612 5.175556 5.337851 2.542156 2.587591 6.934460 6.821020 6.841477 3.769659 3.867451 4.383455 1.792191 0.000000 5.432190 4.936097 4.027592 6.340176 4.160454 4.787970 4.367790 3.567040 5.816883 4.084445 6.161984 5.608046 2.187044 4.749214 7.696751 4.460133 2.771643 1.105806 5.608982 5.309873 4.326376 6.495000 6.280130 4.058006 3.832879 6.029454 6.173747 6.103501 2.464278 4.313302 8.073495 8.247450 8.152422 2.510912 3.211890 3.759097 1.780807 1.780704 0.000000 2.919613 3.789425 3.253220 2.653536 4.285143 2.112328 4.204661 5.339792 4.857579 6.697676 6.338313 7.111002 5.463111 2.817811 7.212583 3.318369 6.518419 6.248903 1.103333 2.130057 5.451489 4.481618 4.977872 7.513566 6.900097 6.510374 8.146917 7.273645 4.558406 5.227215 7.331342 6.999780 8.247153 6.903351 7.442397 6.304976 7.235079 5.874060 6.562044 0.000000 4.019781 2.471986 3.032305 2.864916 3.887799 2.069727 4.405346 5.532818 5.328760 6.751893 6.606356 7.374762 5.415002 3.390097 7.660690 2.569106 6.676911 5.755073 1.106747 2.145244 5.975875 4.948133 5.778309 7.588648 6.670816 6.486085 8.311344 7.780225 4.533476 4.660163 8.014688 7.436041 8.586417 6.925733 7.580986 6.753808 6.771293 5.154049 5.960940 1.792433 0.000000 4.156484 4.882696 0.995621 2.404942 5.180177 3.706994 5.106078 5.163400 6.505241 6.577589 7.686829 7.698699 4.136818 4.086371 9.014617 4.481862 4.633945 4.638865 3.298766 1.962490 5.369907 6.776085 6.625388 6.907838 6.737198 7.827382 8.663251 7.862115 3.082216 5.988632 9.135075 9.246197 9.873681 4.349849 5.721485 4.649469 5.702673 4.751207 4.265026 4.008706 3.841839 0.000000 C14H22N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:17,18,15,12,10,9,19,13,11,8,20,14,16,7,5,6,3,4,1,2/E:(1,2)/CRV:11.3,12.3,13.3,18.1,19.1,20.1/rA:42O1O1OO1NNCCCCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s8;s1s6s7;s11;s2s5s6;s13;s13;s6;s3s4s19;s8;s9;s9;s10;s10;s11;s12;s12;s13;s5;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5120393 0.2428576 0.2097278 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12320 LenP2D= 39672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.25D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -955.362894957533 -955.000332580129 0.362562377404 -955.695878929465 -0.695546349336 -955.666683061066 0.029195868399 -955.867910773113 -0.201227712047 -955.938311799662 -0.070401026549 -955.941799722767 -0.003487923105 -955.942644565095 -0.000844842328 -955.942685397043 -0.000040831948 -955.942695442228 -0.000010045185 -955.942859485106 -0.000164042878 -955.942859088559 0.000000396547 -955.942859845277 -0.000000756718 -955.942860031547 -0.000000186270 -955.942860099136 -0.000000067589 -955.942860100119 -0.000000000983 -955.942860100366 -0.000000000247 -955.942860100437 -0.000000000071 -955.942860100421 0.000000000016 -955.942860100 19 9.513689570815e+02 -5.686122168407e+03 2.051202570521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086206. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.18D+02 4.86D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.04D+02 2.71D+00. 126 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.20D-01 8.28D-02. 126 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.14D-04 1.04D-03. 70 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.29D-08 9.48D-06. 8 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.05D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 8.07D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 584 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.783 -3.232 160.803 1.946 -2.972 152.050 311.010 -26.216 247.381 2.992 -15.487 314.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4368.600S 2018-04-13T23:51:42.000+02:00 -18.82590 -18.77972 -18.76352 -18.75560 -14.06480 -14.04239 -10.05352 -10.04547 -10.02200 -9.97396 -9.97035 -9.91732 -9.91622 -9.91168 -9.90480 -9.90420 -9.90201 -9.89305 -9.88397 -9.88212 -1.03234 -0.99569 -0.96683 -0.95211 -0.90639 -0.85566 -0.77310 -0.73247 -0.71665 -0.69596 -0.68184 -0.62014 -0.61499 -0.60777 -0.59769 -0.57406 -0.55973 -0.54723 -0.51768 -0.50341 -0.47195 -0.46768 -0.45575 -0.44023 -0.43078 -0.42471 -0.41806 -0.41185 -0.40866 -0.39020 -0.38730 -0.37802 -0.37552 -0.37181 -0.36728 -0.36365 -0.35822 -0.35090 -0.34963 -0.34635 -0.34252 -0.32613 -0.32239 -0.30909 -0.30814 -0.29596 -0.29174 -0.28835 -0.28584 -0.27513 -0.27009 -0.26110 -0.24545 -0.23784 -0.22779 -0.22263 -0.06268 -0.06231 -0.00301 0.02278 0.03305 0.06796 0.07252 0.08181 0.09152 0.09213 0.09613 0.10026 0.10436 0.11775 0.12152 0.12425 0.12716 0.13364 0.13488 0.14082 0.14278 0.14670 0.14962 0.15321 0.16267 0.16635 0.16782 0.17035 0.17584 0.17921 0.18300 0.19063 0.19319 0.19833 0.20734 0.21313 0.21757 0.21941 0.23114 0.23880 0.23924 0.24433 0.25018 0.25845 0.26067 0.26924 0.27755 0.28825 0.29280 0.29683 0.30296 0.30721 0.31275 0.32314 0.32921 0.33450 0.33730 0.34556 0.35873 0.36644 0.37290 0.37950 0.39116 0.39845 0.40554 0.40948 0.42352 0.42712 0.43207 0.44215 0.45363 0.46043 0.46839 0.47822 0.48304 0.49602 0.49780 0.51147 0.51543 0.52894 0.55375 0.55979 0.56655 0.57916 0.59035 0.60722 0.62575 0.66060 0.66437 0.67939 0.68790 0.70603 0.71716 0.73962 0.75003 0.76267 0.77718 0.79111 0.79818 0.81266 0.82050 0.83201 0.84269 0.86106 0.87110 0.87601 0.88009 0.90532 0.92294 0.93504 0.93844 0.96023 0.96854 0.97122 1.00365 1.01662 1.03162 1.05557 1.06208 1.07384 1.07749 1.08240 1.08814 1.10569 1.11086 1.12324 1.14249 1.16598 1.16640 1.18176 1.20656 1.20911 1.23144 1.23837 1.24665 1.28871 1.33346 1.35292 1.38053 1.41201 1.44814 1.49807 1.51070 1.55711 1.57519 1.65370 1.69590 1.75798 22.34527 22.38147 22.43383 22.52915 22.55583 22.56175 22.60295 22.62832 22.64309 22.65443 22.67855 22.69799 22.71058 22.72036 31.47260 31.53800 41.43371 41.51432 41.53634 41.56435 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.209184 -0.242959 -0.411971 -0.223130 -0.456752 -0.200163 0.237134 0.011219 -0.483000 -0.506771 0.005657 -0.446921 -0.102621 0.101382 -0.747978 0.180099 -0.735292 -0.735083 -0.434136 0.230648 0.210218 0.213333 0.232803 0.216338 0.209753 0.193008 0.207450 0.199079 0.252514 0.320249 0.214344 0.219591 0.218266 0.215040 0.204654 0.226353 0.216728 0.232190 0.214411 0.281128 0.284889 0.387481 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 O O N N C C C C C C C C C C C C C C -0.209184 -0.242959 -0.024490 -0.223130 -0.136503 -0.200163 0.237134 0.221436 -0.036863 -0.080680 0.198664 -0.040392 0.149893 0.101382 -0.095777 0.180099 -0.089244 -0.071754 0.131881 0.230648 0.00000 -1.77644463e+00 6.11879186e-01 2.35643874e-01 2.00783395e+02 -3.23182264e+00 1.60802765e+02 1.94635909e+00 -2.97219358e+00 1.52049582e+02 -15.2101 -0.0002 0.0004 0.0005 2.0669 5.8200 25.5727 43.0588 51.1659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4055 43.0343 51.1390 58.5418 75.1558 85.4274 98.1362 115.0632 139.9648 162.9927 202.6198 212.9563 218.6946 234.0034 239.2699 253.9349 274.5179 283.3006 300.3136 302.6179 312.4504 329.2303 363.8572 406.4167 430.6815 456.6171 473.2888 485.9519 493.9003 534.3595 557.6650 596.6105 603.9936 614.1129 646.1142 684.1716 698.6087 725.3251 743.5727 787.8403 812.7356 817.5027 851.7583 878.7125 900.6534 912.2819 917.6926 943.7909 954.2690 960.7145 985.4045 986.6283 1024.0516 1047.8074 1067.1707 1071.6130 1076.0275 1085.6015 1106.1116 1136.5788 1142.4121 1149.9173 1162.3610 1187.3063 1195.4569 1224.3627 1243.7170 1260.3639 1284.3988 1293.1885 1297.7232 1307.6707 1312.1768 1318.7771 1330.7991 1337.6995 1343.6844 1347.4861 1352.4656 1359.6391 1367.2004 1378.1944 1389.2279 1391.5044 1398.2973 1425.6294 1452.0300 1464.7994 1467.1285 1471.2312 1474.8500 1477.2601 1479.4677 1484.9520 1492.9137 1647.7179 1670.9092 1713.8701 2933.3902 2961.2170 2965.6611 2969.3562 2971.3852 2972.9665 2980.3723 2981.1775 2986.6228 3013.5826 3027.5821 3035.7433 3043.0556 3060.5987 3066.7149 3068.9616 3071.1435 3071.7651 3082.7214 3088.4678 3518.3279 3611.8926 5.5009 5.3752 8.5329 2.9118 6.3452 2.8513 3.8270 5.5306 6.1900 3.7460 1.0993 2.1521 1.2011 2.4536 1.5535 1.6282 3.5153 3.1500 3.9380 2.7720 11.0105 3.4421 3.2346 2.3223 1.8071 3.7723 1.2829 2.1582 2.8226 2.9696 3.6297 3.8003 3.7017 6.4926 1.6025 3.8693 8.1145 5.6984 4.7161 3.1473 2.1312 5.0858 1.7177 2.5222 2.2591 1.2184 1.9599 1.5994 1.6888 1.9207 1.7939 2.1407 1.6345 2.9899 2.3263 2.2205 1.8194 2.0571 2.7143 2.5777 2.4335 2.1912 3.0198 2.0730 2.0466 2.0894 1.5141 1.4831 1.3116 1.2824 1.6521 1.4196 1.4808 1.6459 1.4155 1.6115 1.5627 1.4507 1.5199 1.6227 1.4303 1.2109 1.2405 3.7538 1.2337 1.1343 1.0857 1.0750 1.0831 1.0491 1.0466 1.0575 1.0659 1.0531 1.0487 11.8453 9.3320 9.9803 1.0819 1.0743 1.0610 1.0358 1.0387 1.0681 1.0578 1.0422 1.0806 1.0608 1.0969 1.1015 1.1027 1.0990 1.0992 1.0983 1.0998 1.0994 1.1000 1.0983 1.0641 1.0796 0.0021 0.0059 0.0131 0.0059 0.0211 0.0123 0.0217 0.0431 0.0714 0.0586 0.0266 0.0575 0.0338 0.0792 0.0524 0.0619 0.1561 0.1490 0.2093 0.1496 0.6333 0.2198 0.2523 0.2260 0.1975 0.4634 0.1693 0.3003 0.4057 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