Gaussian 09 GINC-KIMIK2069 CBGUSER 000259592 EM64L-G09RevD.01 20-Feb-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 268.14149999999984 0 1 AuxInfo=1/0/N:12,11,13,16,17,19,10,18,15,20,14,8,9,7,6,3,2,4,5,1/CRV:8.3,9.3,10.3,11.3,16.1,17.1,19.1,20.1/rA:38O1O1O1OO1NNNNCCCCC3C3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;s11;s6s12;s1s7s10;s2s6;s8s15;s7;s3s9s17;s9;s4s5s19;s10;s11;s11;s12;s12;s13;s13;s7;s16;s16;s17;s17;s8;s8;s9;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6900.inp" -scrdir="/scratch/" chk=000259592.chk nprocshared=4 mem=3GB #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 000259592 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 17 17 17 19 19 19 14 15 18 20 38 20 10 13 15 14 17 28 16 33 34 18 19 35 11 14 21 12 22 23 13 24 25 26 27 16 29 30 18 31 32 20 36 37 1.2257 1.2295 1.217 1.3752 0.9965 1.2072 1.488 1.492 1.3874 1.385 1.471 1.0333 1.4782 1.0194 1.0192 1.3985 1.4665 1.0331 1.5409 1.5489 1.1228 1.539 1.1105 1.1037 1.5392 1.1029 1.1073 1.1104 1.1107 1.5273 1.1162 1.1162 1.5375 1.1166 1.1185 1.5149 1.1196 1.1289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 10 10 13 14 14 17 16 16 33 18 18 19 6 6 6 11 11 14 10 10 10 12 12 22 11 11 11 13 13 24 6 6 6 12 12 26 1 1 7 2 2 6 8 8 8 15 15 29 7 7 7 18 18 31 3 3 9 9 9 9 20 20 36 4 4 5 4 6 6 6 7 7 7 8 8 8 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 38 13 15 15 17 28 28 33 34 34 19 35 35 11 14 21 14 21 21 12 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 7 10 10 6 16 16 15 29 30 29 30 30 18 31 32 31 32 32 9 17 17 20 36 37 36 37 37 5 19 19 112.0085 111.9294 122.222 125.4632 120.8322 122.0047 117.1629 110.323 110.3416 106.2157 119.4105 120.4727 116.4329 105.021 110.9074 109.9095 110.7547 111.7911 108.4527 106.4373 111.0631 110.4966 110.8364 111.2308 106.8358 106.6807 111.3691 110.1135 111.5742 110.6052 106.5464 105.7106 110.2009 109.7751 111.4936 111.5855 108.0725 121.4423 122.8969 115.609 119.8161 121.9967 118.1772 113.1548 108.4471 108.5484 110.1875 110.1649 106.071 111.2586 109.6171 110.7155 108.2004 109.8944 107.0292 122.1419 122.7724 114.8931 114.7459 109.5046 109.8225 108.3656 107.8276 106.2174 119.8283 112.5493 127.6145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 13 13 13 15 15 15 10 10 10 15 15 15 10 10 13 13 17 17 28 28 14 14 14 28 28 28 33 33 33 34 34 34 19 19 35 35 18 18 18 35 35 35 6 6 6 14 14 14 21 21 21 6 6 11 11 21 21 10 10 10 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 2 2 2 6 6 6 7 7 31 31 32 32 9 9 36 36 37 37 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 20 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 19 11 14 21 11 14 21 12 26 27 12 26 27 2 16 2 16 1 10 1 10 18 31 32 18 31 32 15 29 30 15 29 30 3 17 3 17 20 36 37 20 36 37 12 22 23 12 22 23 12 22 23 1 7 1 7 1 7 13 24 25 13 24 25 13 24 25 6 26 27 6 26 27 6 26 27 8 29 30 8 29 30 3 9 3 9 3 9 4 5 4 5 4 5 1.7565 -179.1858 -13.3134 106.3744 -133.7097 159.9202 -80.392 39.5238 1.1119 121.7133 -119.3688 -171.8587 -51.2572 67.6607 5.9911 -175.1341 178.2792 -2.846 2.6775 -179.8668 -177.4857 -0.03 -82.9345 157.4311 39.5793 97.221 -22.4134 -140.2652 -58.2859 64.283 179.1009 58.773 -178.6581 -63.8402 11.2403 -173.6749 168.8475 -16.0677 98.476 -139.4293 -23.1577 -60.0138 62.0809 178.3525 20.0959 140.8286 -100.7919 -99.6936 21.039 139.4185 139.2393 -100.0281 18.3515 -114.8634 67.7219 1.3337 -176.081 124.3552 -53.0595 -19.7953 -141.763 100.2697 -140.6735 97.3589 -20.6085 100.6202 -21.3474 -139.3147 11.6691 -108.0858 130.9606 133.5071 13.7523 -107.2014 -108.0787 132.1664 11.2127 -0.4976 -122.0932 121.2124 -179.3465 59.0578 -57.6366 -110.4346 74.5153 10.0387 -165.0115 126.5793 -48.4708 2.3162 -178.7158 -120.3942 58.5738 125.031 -56.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10624 LenP2D= 33654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.47D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00192 0.00288 0.00517 0.00612 0.00639 0.00663 0.00732 0.00961 0.01177 0.01300 0.01374 0.01877 0.02020 0.02524 0.02639 0.02988 0.03072 0.03291 0.03741 0.03856 0.03950 0.04684 0.04820 0.04842 0.04975 0.05045 0.05317 0.05793 0.05930 0.06145 0.06268 0.06317 0.06367 0.06526 0.06761 0.06825 0.06893 0.07208 0.08136 0.09153 0.10149 0.10212 0.10410 0.10778 0.13484 0.13609 0.14220 0.14991 0.15945 0.15979 0.16007 0.16021 0.16291 0.19597 0.21308 0.21968 0.22037 0.22161 0.22644 0.24208 0.24443 0.24972 0.25029 0.25158 0.25218 0.25494 0.26626 0.26981 0.27768 0.27789 0.28129 0.28445 0.29772 0.30743 0.30881 0.31334 0.31606 0.31732 0.31894 0.31931 0.31965 0.32152 0.32322 0.32504 0.32562 0.32610 0.32901 0.33242 0.33375 0.34007 0.34821 0.35834 0.41040 0.41841 0.44246 0.44453 0.45642 0.46470 0.47677 0.48369 0.49724 0.54085 0.65460 0.75994 0.92262 0.95766 1.00788 RFO step: Lambda=-4.44201731D-07. 1 2 3 0.00198917 0.00000305 0.00000000 0.00000213 0.00000065 0.00000065 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 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 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 2.42169 2.42655 2.39633 2.64398 1.88240 2.36217 2.83611 2.82048 2.59523 2.58269 2.78420 1.96707 2.76142 1.93960 1.93967 2.61156 2.74831 1.95558 2.91422 2.93980 2.09092 2.92911 2.07963 2.08804 2.92194 2.08301 2.08550 2.09470 2.08758 2.93319 2.09337 2.09427 2.92403 2.07869 2.09174 2.88499 2.08844 2.09497 1.89418 1.95280 2.13044 2.19334 2.13474 2.03955 2.10576 1.96599 1.96482 1.91136 2.11090 2.04986 2.11373 1.80295 1.96261 1.88900 1.95769 1.97539 1.87637 1.80809 1.93509 1.91906 1.95439 1.93559 1.90986 1.81159 1.97104 1.90861 1.95206 1.92694 1.89273 1.80652 1.92378 1.93830 1.94261 1.96418 1.88825 2.15070 2.13247 1.99968 2.12392 2.10908 2.05018 2.00366 1.90718 1.90483 1.90095 1.89363 1.84714 1.98628 1.89701 1.90037 1.87056 1.89996 1.90853 2.16084 2.13388 1.98813 2.02109 1.95365 1.86948 1.86382 1.87630 1.87324 2.13573 1.97501 2.17233 0.02690 -3.09920 -0.22557 1.88879 -2.32430 2.79926 -1.36957 0.70053 -0.18196 1.89712 -2.29364 3.08146 -1.12265 0.96978 0.13070 -3.01527 3.13883 -0.00714 0.07237 -3.09657 3.12943 -0.03951 -1.38269 2.81764 0.74001 1.84657 -0.23628 -2.31391 -1.09600 1.04513 3.05743 1.07569 -3.06636 -1.05406 0.08753 -3.08145 3.08928 -0.07970 1.92041 -2.22088 -0.17213 -1.07620 1.06569 3.11444 0.53889 2.63827 -1.53061 -1.57879 0.52059 2.63489 2.57753 -1.60628 0.50803 -2.02712 1.14151 -0.00390 -3.11846 2.17856 -0.93600 -0.66022 -2.77777 1.39624 -2.74642 1.41921 -0.68997 1.39783 -0.71972 -2.82890 0.51421 -1.55186 2.60831 2.64443 0.57836 -1.54466 -1.52948 2.68764 0.56462 -0.05249 -2.19697 2.08332 3.09344 0.94895 -1.05394 -2.02555 1.14296 0.07227 -3.04241 2.13471 -0.97997 -0.30016 2.85731 -2.48877 0.66870 1.78867 -1.33705 -0.00007 -0.00015 0.00001 0.00006 0.00001 0.00004 -0.00002 0.00003 0.00004 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00005 0.00006 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00005 0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00010 0.00009 0.00011 -0.00007 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00008 0.00002 -0.00010 -0.00009 0.00008 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00012 -0.00005 0.00000 -0.00002 -0.00007 0.00002 -0.00002 -0.00001 0.00003 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00005 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00006 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00006 -0.00002 0.00006 -0.00003 0.00003 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00006 -0.00002 -0.00006 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00006 0.00005 0.00001 -0.00001 0.00006 -0.00012 0.00006 0.00009 0.00005 0.00003 -0.00005 0.00000 0.00001 -0.00013 -0.00001 0.00004 0.00007 -0.00005 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00015 0.00002 -0.00005 -0.00003 -0.00009 -0.00007 0.00002 0.00009 -0.00007 -0.00003 -0.00007 -0.00002 -0.00006 -0.00001 -0.00003 -0.00003 0.00008 -0.00005 0.00008 0.00000 -0.00005 -0.00005 -0.00001 -0.00013 0.00009 0.00003 0.00000 0.00002 -0.00016 0.00006 0.00004 0.00001 0.00004 0.00000 -0.00009 -0.00002 0.00000 -0.00016 0.00023 0.00004 0.00005 -0.00006 0.00003 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0.00480 0.00549 0.00503 0.00564 0.00518 -0.00010 -0.00015 -0.00001 0.00015 0.00001 0.00001 -0.00003 0.00000 0.00013 0.00000 -0.00009 -0.00001 0.00000 0.00003 0.00005 0.00001 0.00011 0.00000 0.00011 0.00014 -0.00007 0.00009 -0.00002 0.00005 0.00004 0.00000 -0.00001 -0.00003 -0.00003 0.00014 0.00001 -0.00008 0.00009 -0.00002 -0.00006 0.00013 -0.00003 -0.00009 0.00012 0.00008 -0.00018 0.00004 0.00017 -0.00008 -0.00005 0.00002 0.00007 0.00006 0.00000 -0.00005 0.00000 0.00025 0.00027 -0.00005 -0.00014 -0.00010 -0.00020 0.00035 -0.00006 -0.00018 0.00021 -0.00017 -0.00014 0.00037 0.00005 -0.00013 -0.00001 -0.00013 -0.00014 0.00028 -0.00017 0.00005 -0.00030 0.00021 -0.00007 0.00010 0.00008 -0.00019 -0.00013 0.00024 -0.00010 0.00017 -0.00018 0.00008 -0.00031 0.00029 -0.00006 0.00020 -0.00012 -0.00004 0.00015 -0.00015 -0.00004 -0.00004 0.00013 -0.00008 0.00023 0.00011 -0.00027 0.00000 0.00003 -0.00013 -0.00007 0.00009 -0.00002 0.00003 0.00014 0.00039 0.00053 0.00040 -0.00009 0.00005 -0.00008 0.00067 0.00039 0.00023 0.00118 0.00091 0.00075 -0.00005 0.00039 -0.00060 -0.00016 -0.00001 -0.00028 0.00054 0.00027 0.00029 0.00006 0.00021 -0.00028 -0.00051 -0.00037 -0.00133 -0.00175 -0.00188 -0.00117 -0.00160 -0.00173 0.00041 0.00076 0.00000 0.00036 0.00105 0.00133 0.00107 0.00147 0.00175 0.00149 -0.00129 -0.00086 -0.00120 -0.00170 -0.00128 -0.00161 -0.00125 -0.00083 -0.00116 -0.00031 -0.00004 0.00010 0.00036 -0.00027 -0.00001 0.00174 0.00149 0.00172 0.00150 0.00125 0.00148 0.00165 0.00140 0.00163 -0.00144 -0.00126 -0.00111 -0.00116 -0.00098 -0.00082 -0.00143 -0.00125 -0.00110 0.00274 0.00309 0.00317 0.00230 0.00265 0.00273 0.00046 0.00011 0.00053 0.00018 0.00048 0.00013 -0.00123 -0.00113 -0.00155 -0.00144 -0.00142 -0.00131 -0.00013 -0.00020 -0.00004 0.00009 0.00002 0.00000 0.00001 0.00002 0.00014 -0.00003 -0.00010 0.00005 0.00005 0.00004 0.00005 0.00007 -0.00001 0.00007 0.00021 0.00020 -0.00004 0.00004 -0.00001 0.00005 -0.00009 -0.00001 0.00003 0.00004 -0.00008 0.00013 0.00003 -0.00011 0.00013 -0.00001 -0.00003 0.00028 -0.00001 -0.00014 0.00009 0.00000 -0.00024 0.00007 0.00026 -0.00015 -0.00008 -0.00005 0.00005 0.00001 -0.00001 -0.00008 -0.00003 0.00033 0.00023 0.00002 -0.00014 -0.00016 -0.00026 0.00034 -0.00019 -0.00009 0.00024 -0.00017 -0.00011 0.00021 0.00012 -0.00009 0.00000 -0.00009 -0.00014 0.00019 -0.00019 0.00004 -0.00046 0.00044 -0.00003 0.00015 0.00003 -0.00016 -0.00016 0.00023 -0.00006 0.00012 -0.00013 0.00001 -0.00028 0.00025 0.00003 0.00024 -0.00014 0.00008 0.00010 -0.00024 -0.00004 -0.00003 0.00011 -0.00004 0.00042 -0.00012 0.00014 -0.00006 -0.00034 -0.00008 -0.00006 0.00022 -0.00015 0.00021 -0.00014 0.00180 0.00196 0.00180 0.00023 0.00040 0.00023 -0.00097 -0.00150 -0.00163 0.00068 0.00016 0.00003 -0.00039 0.00120 -0.00218 -0.00059 -0.00042 0.00040 -0.00005 0.00078 0.00061 0.00043 0.00052 0.00023 0.00005 0.00014 0.00035 -0.00003 -0.00007 0.00036 -0.00002 -0.00006 -0.00016 0.00189 -0.00115 0.00090 -0.00283 -0.00267 -0.00276 -0.00180 -0.00165 -0.00173 -0.00186 -0.00147 -0.00181 -0.00227 -0.00188 -0.00221 -0.00171 -0.00132 -0.00165 0.00074 -0.00008 0.00122 0.00040 0.00074 -0.00008 0.00137 0.00117 0.00133 0.00127 0.00107 0.00124 0.00137 0.00117 0.00133 -0.00025 0.00009 0.00015 0.00003 0.00036 0.00042 -0.00021 0.00013 0.00018 0.00348 0.00378 0.00376 0.00190 0.00220 0.00218 0.00197 -0.00004 0.00201 0.00000 0.00188 -0.00013 0.00403 0.00367 0.00394 0.00358 0.00423 0.00387 2.42156 2.42634 2.39629 2.64407 1.88242 2.36217 2.83612 2.82050 2.59537 2.58266 2.78411 1.96712 2.76147 1.93963 1.93971 2.61163 2.74830 1.95565 2.91443 2.93999 2.09088 2.92915 2.07962 2.08809 2.92185 2.08300 2.08553 2.09474 2.08750 2.93333 2.09341 2.09416 2.92415 2.07868 2.09170 2.88526 2.08843 2.09483 1.89426 1.95280 2.13020 2.19340 2.13500 2.03940 2.10568 1.96594 1.96487 1.91137 2.11088 2.04978 2.11369 1.80328 1.96284 1.88903 1.95755 1.97523 1.87612 1.80843 1.93489 1.91897 1.95464 1.93542 1.90975 1.81180 1.97115 1.90852 1.95206 1.92685 1.89259 1.80671 1.92359 1.93835 1.94215 1.96462 1.88822 2.15085 2.13249 1.99952 2.12376 2.10931 2.05011 2.00378 1.90705 1.90484 1.90067 1.89388 1.84716 1.98652 1.89687 1.90045 1.87066 1.89972 1.90849 2.16082 2.13399 1.98809 2.02151 1.95352 1.86961 1.86376 1.87596 1.87316 2.13567 1.97523 2.17218 0.02711 -3.09934 -0.22377 1.89075 -2.32250 2.79949 -1.36918 0.70076 -0.18294 1.89562 -2.29527 3.08214 -1.12249 0.96981 0.13031 -3.01406 3.13664 -0.00773 0.07194 -3.09617 3.12938 -0.03873 -1.38208 2.81808 0.74054 1.84680 -0.23623 -2.31378 -1.09565 1.04510 3.05737 1.07605 -3.06638 -1.05412 0.08737 -3.07956 3.08813 -0.07880 1.91759 -2.22356 -0.17489 -1.07800 1.06404 3.11271 0.53703 2.63679 -1.53242 -1.58106 0.51871 2.63268 2.57582 -1.60760 0.50637 -2.02638 1.14142 -0.00268 -3.11807 2.17931 -0.93608 -0.65885 -2.77660 1.39757 -2.74515 1.42028 -0.68873 1.39920 -0.71856 -2.82757 0.51396 -1.55176 2.60846 2.64445 0.57872 -1.54424 -1.52970 2.68776 0.56480 -0.04901 -2.19320 2.08708 3.09534 0.95115 -1.05175 -2.02358 1.14291 0.07428 -3.04241 2.13659 -0.98010 -0.29612 2.86098 -2.48482 0.67228 1.79290 -1.33318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000032 0.007275 0.001989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.979748e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 17 17 17 19 19 19 14 15 18 20 38 20 10 13 15 14 17 28 16 33 34 18 19 35 11 14 21 12 22 23 13 24 25 26 27 16 29 30 18 31 32 20 36 37 1.2815 1.2841 1.2681 1.3991 0.9961 1.25 1.5008 1.4925 1.3733 1.3667 1.4733 1.0409 1.4613 1.0264 1.0264 1.382 1.4543 1.0348 1.5421 1.5557 1.1065 1.55 1.1005 1.1049 1.5462 1.1023 1.1036 1.1085 1.1047 1.5522 1.1078 1.1082 1.5473 1.1 1.1069 1.5267 1.1052 1.1086 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 20 10 10 13 14 14 17 16 16 33 18 18 19 6 6 6 11 11 14 10 10 10 12 12 22 11 11 11 13 13 24 6 6 6 12 12 26 1 1 7 2 2 6 8 8 8 15 15 29 7 7 7 18 18 31 3 3 9 9 9 9 20 20 36 4 4 5 4 6 6 6 7 7 7 8 8 8 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 38 13 15 15 17 28 28 33 34 34 19 35 35 11 14 21 14 21 21 12 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 7 10 10 6 16 16 15 29 30 29 30 30 18 31 32 31 32 32 9 17 17 20 36 37 36 37 37 5 19 19 108.5284 111.8873 122.0652 125.669 122.3116 116.8575 120.6514 112.6428 112.576 109.5131 120.9454 117.4485 121.1076 103.3012 112.4493 108.232 112.1673 113.1814 107.5081 103.5958 110.8722 109.9542 111.9785 110.9011 109.4272 103.7964 112.9322 109.3551 111.8449 110.4057 108.4453 103.5059 110.2246 111.0566 111.3033 112.5389 108.1886 123.226 122.1813 114.5735 121.6917 120.8414 117.4665 114.8011 109.2736 109.1387 108.9166 108.4972 105.8332 113.8055 108.6909 108.8831 107.1751 108.8599 109.3508 123.8072 122.2622 113.9114 115.8002 111.9356 107.1133 106.7889 107.5041 107.3286 122.3684 113.1597 124.4654 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 38 38 13 13 13 15 15 15 10 10 10 15 15 15 10 10 13 13 17 17 28 28 14 14 14 28 28 28 33 33 33 34 34 34 19 19 35 35 18 18 18 35 35 35 6 6 6 14 14 14 21 21 21 6 6 11 11 21 21 10 10 10 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 2 2 2 6 6 6 7 7 31 31 32 32 9 9 36 36 37 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 20 20 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 5 19 11 14 21 11 14 21 12 26 27 12 26 27 2 16 2 16 1 10 1 10 18 31 32 18 31 32 15 29 30 15 29 30 3 17 3 17 20 36 37 20 36 37 12 22 23 12 22 23 12 22 23 1 7 1 7 1 7 13 24 25 13 24 25 13 24 25 6 26 27 6 26 27 6 26 27 8 29 30 8 29 30 3 9 3 9 3 9 4 5 4 5 4 1.5412 -177.5709 -12.924 108.2195 -133.1724 160.3857 -78.4708 40.1373 -10.4256 108.6968 -131.4158 176.5547 -64.3229 55.5645 7.4884 -172.762 179.8415 -0.409 4.1463 -177.4206 179.3031 -2.2638 -79.2223 161.4391 42.3996 105.8007 -13.5379 -132.5774 -62.7963 59.8816 175.1779 61.6327 -175.6894 -60.3931 5.0153 -176.5539 177.0029 -4.5663 110.0316 -127.2473 -9.8622 -61.6617 61.0594 178.4445 30.8762 151.1617 -87.6975 -90.4581 29.8274 150.9681 147.6816 -92.0329 29.1078 -116.1452 65.4034 -0.2235 -178.6748 124.8225 -53.6288 -37.8276 -159.1545 79.9984 -157.3584 81.3147 -39.5324 80.0897 -41.2372 -162.0843 29.4621 -88.9148 149.4453 151.5145 33.1376 -88.5024 -87.6329 153.9902 32.3503 -3.0073 -125.8772 119.3656 177.2409 54.371 -60.3862 -116.0554 65.4865 4.1409 -174.3171 122.3098 -56.1482 -17.1979 163.7117 -142.5957 38.3139 102.4832 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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4.479959 7.458983 8.950282 3.831468 2.468201 0.000000 4.418127 7.121084 3.874619 1.399135 1.250004 7.072817 4.900076 9.931046 2.525577 5.664365 6.034618 7.278562 8.009283 4.772864 7.644894 9.188286 4.758690 3.523620 1.526669 0.000000 3.194898 2.647380 5.557818 4.221204 6.497387 2.125032 2.671916 5.077659 4.708914 1.106465 2.223921 3.373367 3.284865 2.163345 2.687920 4.151739 4.101063 4.688782 5.676977 5.449124 0.000000 2.435834 5.044701 6.580704 4.439826 6.160358 3.319328 3.962881 7.084194 4.777309 2.190570 1.100494 2.211438 3.399516 2.630407 4.591282 5.804283 5.018954 5.423411 5.590224 5.319481 2.789620 0.000000 3.851974 4.611878 7.524487 5.340618 7.312143 2.866711 4.582986 6.301298 6.084001 2.182227 1.104942 2.201244 2.852459 3.471584 4.022748 5.051005 5.921011 6.479981 6.915411 6.482618 2.410862 1.800243 0.000000 4.327859 5.634451 8.705984 7.128502 8.884577 3.328043 5.506513 6.598615 7.106557 3.406834 2.224641 1.102281 2.207760 4.306491 4.617276 5.147853 6.654044 7.515092 8.124988 8.020448 4.232516 2.734563 2.480838 0.000000 2.930195 5.030240 7.358796 6.391123 8.078186 2.872022 4.267547 6.307544 5.773021 2.824784 2.180446 1.103597 2.190584 3.101879 4.152889 4.896677 5.193648 6.129797 6.920545 7.107206 3.895598 2.429910 3.087226 1.789618 0.000000 5.061547 4.106898 8.624289 7.641839 9.748249 2.144811 5.158382 4.391304 7.605253 3.143268 2.940974 2.205643 1.108466 4.407485 2.912861 2.999929 6.485855 7.594416 8.779384 8.734323 3.695378 3.986207 2.944435 2.430860 3.082636 0.000000 4.494175 4.086008 8.072464 7.768353 9.761423 2.152395 4.632677 4.309740 7.092620 3.301347 3.380024 2.218251 1.104699 3.990847 2.871257 2.887596 5.706598 6.997647 8.406427 8.666599 4.174783 4.219395 3.919205 2.774315 2.423065 1.792628 0.000000 3.232601 1.830963 3.934470 4.672606 6.774213 2.808019 1.040929 4.490898 3.920104 2.531433 4.047030 4.663222 4.224917 2.058353 2.561328 3.964833 2.194993 3.225808 5.168875 5.548270 2.470528 4.434448 4.656228 5.737341 4.709554 4.945021 4.594914 0.000000 6.228124 3.204793 8.663251 8.524846 10.780989 2.751530 5.355149 2.105022 8.294663 4.155757 4.763736 4.335600 2.823227 5.218751 2.179740 1.107765 6.596750 7.869606 9.560740 9.659985 4.360949 5.832344 4.799461 4.827177 4.969398 2.450798 2.888394 4.737607 0.000000 5.729222 3.165548 8.026223 8.542660 10.689657 2.785875 4.795289 2.103669 7.744635 4.245784 5.027752 4.370572 2.905878 4.824867 2.174612 1.108238 5.771691 7.214717 9.125852 9.499844 4.725387 5.959175 5.433001 5.047924 4.615497 3.136471 2.420428 4.319220 1.767836 0.000000 3.901569 3.890978 2.550288 5.243965 6.787693 4.835217 2.102247 6.003105 3.355452 4.538230 5.871061 6.309549 6.038557 3.352151 4.589927 5.701204 1.099996 2.146958 4.607388 5.569893 4.678070 5.962849 6.682285 7.408146 5.975243 6.935135 6.110060 2.372029 6.657132 5.736581 0.000000 2.672575 4.572829 3.180355 5.013663 6.370989 4.611990 2.109869 6.665707 2.701224 4.156015 5.145631 5.418475 5.501027 2.684917 4.848684 5.994546 1.106899 2.174110 4.110013 5.180379 4.646948 5.030611 6.127358 6.463958 4.836593 6.536530 5.515917 2.957726 6.836716 5.821728 1.800587 0.000000 7.193359 2.852508 8.267470 8.788776 11.070518 4.091018 5.564240 1.026390 8.555340 5.205546 6.292400 6.273619 4.856138 5.980226 2.819567 2.084143 6.612610 7.799631 9.765406 9.920818 5.018115 7.273185 6.333920 6.961247 6.809655 4.700597 4.950407 4.640884 2.436043 2.982856 6.321136 7.124794 0.000000 6.781801 2.802630 7.624808 8.796655 10.977599 4.107887 5.048710 1.026428 8.043261 5.267482 6.478841 6.292734 4.899246 5.650558 2.810125 2.083396 5.827149 7.165546 9.353983 9.764472 5.314736 7.364095 6.796854 7.105140 6.565185 5.070552 4.704768 4.227576 2.983457 2.436491 5.389936 6.203926 1.676551 0.000000 1.905680 5.485043 3.234678 2.911164 4.052719 5.097925 2.802141 8.051575 1.034848 3.943962 4.473673 5.272126 5.913669 2.559723 5.750812 7.178053 2.536815 2.073456 2.177420 2.925563 4.248056 3.890138 5.327093 6.166191 4.816341 6.850787 6.315814 3.775874 7.766264 7.225576 3.597532 2.533630 8.306349 7.822069 0.000000 4.415903 7.803798 3.659715 3.267752 2.643799 7.640608 5.161950 10.474047 2.130101 6.386242 6.764948 7.683084 8.460154 5.111436 8.238327 9.699704 4.509041 3.251439 1.105156 2.127622 6.489498 5.986134 7.477782 8.464755 7.208540 9.360753 8.890200 6.031496 10.300367 9.784053 5.320559 4.543831 10.653232 10.172931 2.593407 0.000000 4.874467 7.199784 2.340894 3.028286 2.875278 7.567070 4.780734 9.916016 2.071956 6.383647 7.105788 8.139180 8.640497 5.146774 7.889004 9.360981 4.033781 2.501807 1.108608 2.139588 6.254629 6.532203 7.743059 9.035863 7.800093 9.491885 9.097320 5.444412 10.042164 9.571682 4.582514 4.444082 9.990429 9.533711 3.024026 1.783319 0.000000 4.637990 6.558808 4.902200 0.996124 2.387626 6.472640 4.965531 9.337949 3.726844 5.019302 5.279106 6.737898 7.411007 4.666575 7.051914 8.589237 5.365055 4.480238 3.297832 1.958472 4.528142 4.701809 5.411796 7.382770 6.865855 7.927051 8.253893 5.355399 8.885722 9.080834 6.148964 5.963782 9.172959 9.344020 3.836655 4.016918 3.823623 0.000000 0.5623894 0.1668611 0.1443760 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= 229 229 229 229 230 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10568 LenP2D= 33426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.64D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1023.39177961590 -1023.13305972223 0.258719893675 -1023.72779867188 -0.594738949657 -1023.76093720250 -0.033138530619 -1023.86037809463 -0.099440892124 -1023.87635677440 -0.015978679777 -1023.87897881047 -0.002622036072 -1023.87914686927 -0.000168058794 -1023.87915571450 -0.000008845233 -1023.87922729912 -0.000071584618 -1023.87922576279 0.000001536328 -1023.87922786060 -0.000002097811 -1023.87922786512 -0.000000004516 -1023.87922789729 -0.000000032172 -1023.87922789971 -0.000000002417 -1023.87922790003 -0.000000000323 -1023.87922790004 -0.000000000009 -1023.87922790003 0.000000000014 -1023.87922790 18 1.019905611217e+03 -5.676828656919e+03 1.992703174503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59102910e+00 1.95176580e+00 -4.66847647e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 7 7 7 7 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 -0.040687851 0.041186299 -0.038539832 -0.030337535 -0.058041869 0.025212358 -0.023629087 -0.064991211 0.021358334 0.030446244 0.007440876 0.000577781 -0.061385074 -0.000991132 0.033722978 0.007941862 0.008661875 0.001442405 0.003339177 -0.002794705 -0.002215722 0.000025252 0.009489477 -0.002666223 -0.003684927 0.002962838 0.007088462 -0.003065124 -0.004242399 0.006965648 -0.009147524 0.004151316 0.007172394 -0.000928882 0.008772703 -0.008401529 0.008193893 -0.006073288 -0.002011180 0.032275547 -0.048190641 0.035682417 0.011764619 0.055221604 -0.020998774 0.016691834 0.000023640 -0.003319117 0.004527518 -0.001694248 -0.010165151 0.013333687 0.058681413 -0.026702776 -0.007179045 -0.009441514 -0.014906325 0.034818570 -0.001025891 -0.023219194 0.002988075 0.001723009 -0.009689916 0.004486770 -0.004361908 0.001058089 0.002321660 -0.001631571 0.000964718 0.001035186 -0.000325313 0.000007096 0.000832469 -0.002280226 0.001623381 -0.001117198 -0.001102352 -0.001435336 0.000701333 0.001471282 0.002796053 0.002969458 0.009681881 0.001506272 -0.003331360 -0.002662322 -0.003175916 -0.001659773 -0.000136962 0.005442384 -0.003792748 0.007675330 0.005038063 0.000289421 -0.000357997 0.008686524 0.002009958 -0.001016346 0.009966184 -0.002396782 -0.006434171 -0.007880338 0.004510713 -0.006555530 -0.003906709 0.003659894 -0.003302513 0.006399084 0.007695432 0.012572713 -0.000656788 -0.004515661 -0.002062147 -0.002819796 0.064991211 0.018249605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.90265647785 -1023.90269997277 -0.000043494921 -1023.90270011723 -0.000000144459 -1023.90270017051 -0.000000053279 -1023.90270027463 -0.000000104121 -1023.90270028954 -0.000000014905 -1023.90270028998 -0.000000000444 -1023.90270028995 0.000000000028 -1023.90270029001 -0.000000000059 -1023.90270029 9 1.019279491161e+03 -5.647305478982e+03 1.978264365027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13248 0.85926 0.96375 0.87608 1.08134 1.21236 1.09463 0.33235 0.40155 0.37176 1.13248 0.85927 0.96262 0.87913 1.22297 1.10666 1.05848 0.39057 0.31481 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0.90989 0.82962 0.73429 0.04457 0.08744 0.14691 1.17429 0.81422 0.72904 0.64919 0.85289 0.85160 0.94483 0.13317 0.08820 0.23148 1.17427 0.81420 0.73039 0.68715 0.84732 0.93899 0.87293 0.09841 0.21124 0.13856 1.17458 0.81416 0.79518 0.22362 0.88020 0.84356 0.74731 0.06115 0.04346 0.15677 1.17422 0.81428 0.73266 0.64984 0.82840 0.98380 0.86568 0.08754 0.19021 0.10431 1.17473 0.81400 0.81720 0.22827 0.80082 0.73979 0.87173 0.06692 0.16907 0.11393 0.51050 0.18759 0.50723 0.22039 0.51427 0.26090 0.51328 0.25185 0.51186 0.22908 0.51386 0.25668 0.51506 0.24565 0.46221 0.16411 0.51073 0.25625 0.51011 0.25405 0.50931 0.23740 0.50670 0.24454 0.50067 0.21952 0.50043 0.21804 0.46917 0.16226 0.50655 0.23157 0.49522 0.21763 0.47307 0.14646 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 O O O O O N N N N 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 -0.325542 -0.335930 -0.274305 -0.403758 -0.236743 -0.146797 -0.351337 -0.524571 -0.356600 -0.233489 -0.479802 -0.486038 -0.353630 0.280577 0.211860 -0.468903 -0.513448 0.260024 -0.430935 0.203562 0.301914 0.272384 0.224830 0.234866 0.259063 0.229462 0.239292 0.373683 0.233021 0.235843 0.253290 0.248751 0.279814 0.281523 0.368573 0.261879 0.287144 0.380468 0.00000 2.14015487e+00 1.87888248e+00 1.07219884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4397 4.7756 0.2725 7.2437 -139.8658 -124.7527 -110.0223 3.1668 3.5682 4.2285 -14.9856 0.1276 14.8580 3.1668 3.5682 4.2285 69.9516 79.2732 -3.4065 58.1240 58.7108 -43.5421 5.0503 8.3941 -0.1272 6.6973 -8695.8871 -1937.5107 -600.0957 21.2529 493.4781 -431.4015 -128.4391 20.3705 -97.0162 -1527.2738 -1245.3906 -417.1097 -99.1952 -7.1381 -117.2979 0 -1023.9027003 5.213E-9 5.697E-5 -11.1413933,0.0948539,11.0465394,2.3544555,2.6528898,3.1437838 C01 [X(C11H18N4O5)] 2.1401549 1.8788825 0.1072199 @ 0.000069062 -0.000021592 0.000035595 0.000027477 0.000172563 0.000023868 0.000021474 0.000000882 0.000104387 0.000033182 0.000024546 0.000029848 -0.000035979 0.000022757 0.000005410 0.000001719 0.000023743 -0.000040107 0.000038075 0.000020392 -0.000067805 0.000008531 0.000004856 -0.000002983 -0.000047815 -0.000031881 0.000045573 0.000111200 -0.000046610 0.000030399 -0.000051911 0.000064114 -0.000069208 0.000074986 0.000017826 0.000106514 -0.000042326 0.000017245 -0.000094477 -0.000122345 -0.000000100 -0.000000854 -0.000110563 -0.000249553 -0.000071358 0.000035266 0.000016707 -0.000020120 0.000086315 0.000004079 0.000150388 -0.000106845 -0.000039045 -0.000299560 0.000024469 0.000003126 -0.000030719 -0.000018077 -0.000018142 -0.000008816 -0.000015362 0.000007225 -0.000009723 -0.000004159 -0.000021818 0.000007224 0.000003874 0.000013234 0.000006671 0.000007142 -0.000005023 -0.000024831 -0.000003663 0.000001890 -0.000016518 -0.000010988 0.000025118 0.000026003 0.000017043 -0.000022056 0.000040603 0.000006818 -0.000005620 0.000034359 0.000003538 -0.000005062 0.000031997 0.000004431 -0.000007383 0.000039641 0.000006575 0.000002696 0.000010483 -0.000035152 -0.000018025 0.000005345 0.000006263 0.000001296 0.000017878 -0.000010301 -0.000015804 0.000008731 0.000027253 0.000037656 -0.000018766 0.000000847 -0.000002480 0.000003811 0.000001191 0.000017973 0.000004568 -0.000001247 0.000010269 0.000006551 268.14149999999984 AuxInfo=1/0/N:12,11,13,16,17,19,10,18,15,20,14,8,9,7,6,3,2,4,5,1/CRV:8.3,9.3,10.3,11.3,16.1,17.1,19.1,20.1/rA:38O1O1O1OO1NNNNCCCCC3C3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;s11;s6s12;s1s7s10;s2s6;s8s15;s7;s3s9s17;s9;s4s5s19;s10;s11;s11;s12;s12;s13;s13;s7;s16;s16;s17;s17;s8;s8;s9;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000259592 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H18N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14149999999984 0 1 AuxInfo=1/0/N:12,11,13,16,17,19,10,18,15,20,14,8,9,7,6,3,2,4,5,1/CRV:8.3,9.3,10.3,11.3,16.1,17.1,19.1,20.1/rA:38O1O1O1OO1NNNNCCCCC3C3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;s11;s6s12;s1s7s10;s2s6;s8s15;s7;s3s9s17;s9;s4s5s19;s10;s11;s11;s12;s12;s13;s13;s7;s16;s16;s17;s17;s8;s8;s9;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7971.inp" -scrdir="/scratch/" chk=000259592-Freq.chk nprocshared=4 mem=3GB #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 000259592 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000407 0.000076 0.090848 0.027853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.138723e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.8590002922 236 552 236 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 38 38 38 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 0 268.14149999999984 AuxInfo=1/0/N:12,11,13,16,17,19,10,18,15,20,14,8,9,7,6,3,2,4,5,1/CRV:8.3,9.3,10.3,11.3,16.1,17.1,19.1,20.1/rA:38O1O1O1OO1NNNNCCCCC3C3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;s11;s6s12;s1s7s10;s2s6;s8s15;s7;s3s9s17;s9;s4s5s19;s10;s11;s11;s12;s12;s13;s13;s7;s16;s16;s17;s17;s8;s8;s9;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.555084 0.000000 4.607303 5.640761 0.000000 3.909239 6.059353 4.001287 0.000000 5.508369 8.300529 4.924303 2.322219 0.000000 3.511364 2.321154 6.518954 6.023872 8.192729 0.000000 2.330122 2.768585 3.490413 4.178796 6.141376 3.050931 0.000000 6.848770 2.833023 8.155144 8.871586 11.116769 3.782254 5.315515 0.000000 2.844005 5.715806 2.338383 2.737668 3.686053 5.721629 3.049865 8.359199 0.000000 2.487156 2.854471 5.688332 4.592913 6.744829 1.500805 2.460962 5.049369 4.591327 0.000000 2.840919 4.288078 6.821685 5.016238 6.955842 2.386542 3.802043 6.114233 5.300909 1.542139 0.000000 3.398995 4.678018 7.668760 6.383067 8.233089 2.386713 4.418957 5.888787 6.178207 2.429928 1.550020 0.000000 4.091665 3.718820 7.762877 7.014178 9.065354 1.492531 4.291967 4.419298 6.691310 2.479945 2.436481 1.546222 0.000000 1.281501 3.289847 4.419729 3.977990 5.943687 2.540801 1.366699 5.705004 3.214238 1.555674 2.570740 3.255382 3.501370 0.000000 4.431440 1.284073 6.489969 6.576265 8.811740 1.373336 3.207105 2.539184 6.187490 2.515331 3.684832 3.728268 2.550318 3.275285 0.000000 5.760974 2.470161 7.828080 8.127607 10.359060 2.502336 4.617667 1.461280 7.635334 3.913904 4.811528 4.453047 2.964137 4.701435 1.552179 0.000000 2.862888 3.948123 2.469213 4.435659 5.991586 4.412634 1.473338 6.292590 2.457143 3.862441 5.058355 5.574098 5.540107 2.488219 4.480007 5.745331 0.000000 3.352516 5.043278 1.268083 3.505654 4.705214 5.540498 2.530869 7.607332 1.381978 4.654627 5.699913 6.489008 6.686670 3.275172 5.703833 7.083963 1.547328 0.000000 4.030281 6.922130 2.843768 2.443045 2.460310 6.964872 4.390262 9.651844 1.454344 5.704388 6.255091 7.280137 7.920972 4.479959 7.458983 8.950281 3.831468 2.468201 0.000000 4.418126 7.121083 3.874619 1.399135 1.250004 7.072817 4.900075 9.931046 2.525576 5.664365 6.034618 7.278562 8.009283 4.772864 7.644895 9.188285 4.758689 3.523620 1.526669 0.000000 3.194898 2.647379 5.557818 4.221204 6.497387 2.125033 2.671916 5.077659 4.708914 1.106466 2.223921 3.373368 3.284865 2.163345 2.687921 4.151739 4.101063 4.688781 5.676976 5.449124 0.000000 2.435834 5.044701 6.580704 4.439825 6.160358 3.319329 3.962881 7.084193 4.777308 2.190570 1.100494 2.211438 3.399516 2.630408 4.591283 5.804283 5.018954 5.423410 5.590223 5.319481 2.789620 0.000000 3.851974 4.611877 7.524487 5.340617 7.312143 2.866711 4.582987 6.301298 6.084001 2.182228 1.104942 2.201245 2.852460 3.471585 4.022749 5.051005 5.921011 6.479981 6.915410 6.482619 2.410863 1.800243 0.000000 4.327859 5.634450 8.705984 7.128501 8.884577 3.328043 5.506513 6.598614 7.106557 3.406834 2.224642 1.102280 2.207759 4.306491 4.617276 5.147853 6.654044 7.515091 8.124987 8.020448 4.232516 2.734563 2.480839 0.000000 2.930195 5.030240 7.358796 6.391122 8.078185 2.872022 4.267547 6.307543 5.773020 2.824783 2.180446 1.103596 2.190584 3.101879 4.152889 4.896676 5.193648 6.129796 6.920544 7.107206 3.895598 2.429910 3.087226 1.789618 0.000000 5.061547 4.106898 8.624289 7.641839 9.748249 2.144812 5.158383 4.391304 7.605253 3.143269 2.940975 2.205644 1.108466 4.407485 2.912862 2.999929 6.485856 7.594416 8.779384 8.734323 3.695379 3.986208 2.944435 2.430859 3.082636 0.000000 4.494176 4.086008 8.072464 7.768353 9.761422 2.152395 4.632678 4.309740 7.092620 3.301347 3.380024 2.218251 1.104699 3.990847 2.871258 2.887596 5.706599 6.997646 8.406427 8.666599 4.174784 4.219395 3.919205 2.774315 2.423065 1.792628 0.000000 3.232601 1.830963 3.934470 4.672606 6.774212 2.808019 1.040928 4.490898 3.920104 2.531432 4.047029 4.663221 4.224917 2.058352 2.561329 3.964832 2.194993 3.225807 5.168874 5.548269 2.470528 4.434447 4.656228 5.737340 4.709553 4.945021 4.594914 0.000000 6.228123 3.204793 8.663250 8.524846 10.780989 2.751530 5.355149 2.105023 8.294662 4.155756 4.763735 4.335599 2.823227 5.218750 2.179739 1.107765 6.596750 7.869605 9.560740 9.659984 4.360949 5.832343 4.799461 4.827176 4.969398 2.450798 2.888394 4.737607 0.000000 5.729222 3.165548 8.026223 8.542660 10.689657 2.785875 4.795289 2.103668 7.744635 4.245784 5.027751 4.370572 2.905878 4.824867 2.174612 1.108238 5.771691 7.214717 9.125851 9.499844 4.725388 5.959175 5.433001 5.047923 4.615497 3.136470 2.420428 4.319220 1.767836 0.000000 3.901569 3.890978 2.550287 5.243965 6.787693 4.835216 2.102247 6.003105 3.355451 4.538230 5.871061 6.309549 6.038556 3.352150 4.589927 5.701203 1.099996 2.146957 4.607387 5.569893 4.678069 5.962848 6.682285 7.408146 5.975243 6.935135 6.110060 2.372028 6.657132 5.736582 0.000000 2.672575 4.572829 3.180354 5.013663 6.370989 4.611990 2.109870 6.665707 2.701224 4.156016 5.145632 5.418475 5.501027 2.684917 4.848684 5.994546 1.106899 2.174109 4.110012 5.180379 4.646948 5.030612 6.127359 6.463958 4.836593 6.536531 5.515917 2.957726 6.836716 5.821728 1.800587 0.000000 7.193358 2.852508 8.267470 8.788776 11.070518 4.091018 5.564239 1.026391 8.555339 5.205546 6.292399 6.273618 4.856137 5.980226 2.819566 2.084142 6.612610 7.799631 9.765405 9.920818 5.018115 7.273185 6.333919 6.961246 6.809654 4.700597 4.950407 4.640884 2.436043 2.982855 6.321136 7.124794 0.000000 6.781801 2.802630 7.624808 8.796654 10.977599 4.107886 5.048710 1.026428 8.043261 5.267482 6.478840 6.292734 4.899246 5.650558 2.810124 2.083396 5.827149 7.165545 9.353982 9.764472 5.314736 7.364095 6.796854 7.105139 6.565185 5.070552 4.704768 4.227577 2.983458 2.436491 5.389936 6.203926 1.676552 0.000000 1.905679 5.485042 3.234678 2.911164 4.052720 5.097925 2.802141 8.051575 1.034848 3.943962 4.473673 5.272126 5.913668 2.559723 5.750812 7.178052 2.536815 2.073455 2.177420 2.925563 4.248056 3.890137 5.327093 6.166191 4.816340 6.850788 6.315814 3.775873 7.766263 7.225576 3.597531 2.533629 8.306349 7.822069 0.000000 4.415903 7.803798 3.659716 3.267752 2.643798 7.640608 5.161950 10.474047 2.130102 6.386243 6.764947 7.683084 8.460154 5.111436 8.238328 9.699704 4.509042 3.251440 1.105156 2.127621 6.489498 5.986133 7.477782 8.464755 7.208540 9.360754 8.890200 6.031496 10.300367 9.784054 5.320559 4.543831 10.653232 10.172931 2.593407 0.000000 4.874467 7.199783 2.340894 3.028286 2.875278 7.567069 4.780733 9.916016 2.071956 6.383647 7.105788 8.139179 8.640497 5.146774 7.889004 9.360981 4.033780 2.501807 1.108608 2.139588 6.254628 6.532202 7.743059 9.035863 7.800093 9.491885 9.097320 5.444411 10.042164 9.571682 4.582513 4.444082 9.990429 9.533710 3.024026 1.783320 0.000000 4.637989 6.558807 4.902200 0.996123 2.387626 6.472640 4.965530 9.337949 3.726844 5.019302 5.279106 6.737898 7.411007 4.666575 7.051914 8.589236 5.365054 4.480238 3.297831 1.958472 4.528142 4.701808 5.411796 7.382770 6.865855 7.927051 8.253893 5.355398 8.885722 9.080834 6.148963 5.963782 9.172958 9.344020 3.836655 4.016917 3.823622 0.000000 C11H18N4O5 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 0 268.14149999999984 AuxInfo=1/0/N:12,11,13,16,17,19,10,18,15,20,14,8,9,7,6,3,2,4,5,1/CRV:8.3,9.3,10.3,11.3,16.1,17.1,19.1,20.1/rA:38O1O1O1OO1NNNNCCCCC3C3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;s11;s6s12;s1s7s10;s2s6;s8s15;s7;s3s9s17;s9;s4s5s19;s10;s11;s11;s12;s12;s13;s13;s7;s16;s16;s17;s17;s8;s8;s9;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5623895 0.1668611 0.1443761 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= 12246 NPrTT= 62602 LenC2= 10568 LenP2D= 33426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.64D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1023.40380342285 -1022.99649194838 0.407311474475 -1023.71699780691 -0.720505858532 -1023.77521325199 -0.058215445083 -1023.88679239880 -0.111579146807 -1023.89918456631 -0.012392167516 -1023.90245262095 -0.003268054633 -1023.90262204466 -0.000169423709 -1023.90263425981 -0.000012215158 -1023.90263374435 0.000000515467 -1023.90262966749 0.000004076860 -1023.90263443329 -0.000004765807 -1023.90263446049 -0.000000027193 -1023.90263449596 -0.000000035470 -1023.90263449837 -0.000000002410 -1023.90263449874 -0.000000000373 -1023.90263449878 -0.000000000038 -1023.90263449880 -0.000000000018 -1023.90263450 18 1.019279855057e+03 -5.647306397578e+03 1.978264907729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.78D+02 6.41D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.70D+02 4.59D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.23D-01 7.38D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.88D-04 1.50D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 76 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.66D-08 1.57D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 8 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.96D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.99D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.835 -5.270 170.796 3.558 -3.734 120.579 281.858 -11.904 330.245 7.093 -37.856 213.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3958.100S 2018-02-20T22:26:01.000+01:00 -18.81747 -18.77120 -18.75633 -18.75280 -18.73346 -14.05794 -14.03452 -14.02006 -13.98590 -10.04311 -10.01443 -10.01362 -9.99906 -9.96871 -9.96197 -9.95174 -9.95103 -9.94785 -9.92164 -9.91819 -1.02311 -0.97022 -0.95988 -0.94467 -0.94201 -0.88529 -0.85491 -0.84320 -0.81603 -0.74663 -0.71678 -0.69471 -0.65863 -0.64860 -0.60043 -0.57377 -0.56210 -0.54469 -0.52719 -0.52460 -0.49404 -0.49095 -0.46743 -0.46681 -0.45268 -0.43415 -0.42949 -0.42601 -0.42168 -0.41316 -0.40886 -0.40349 -0.39505 -0.39036 -0.37619 -0.36935 -0.36156 -0.35761 -0.35587 -0.34691 -0.33968 -0.33824 -0.33131 -0.33106 -0.32796 -0.32428 -0.31159 -0.27996 -0.24703 -0.24605 -0.23987 -0.23049 -0.21746 -0.21274 -0.19980 -0.19412 -0.05515 -0.05093 -0.04374 -0.02593 0.03105 0.04627 0.05796 0.06461 0.06876 0.08441 0.09110 0.09547 0.09895 0.10714 0.11461 0.11933 0.12183 0.12440 0.13241 0.14070 0.14216 0.14959 0.15482 0.15866 0.16525 0.16814 0.17239 0.17772 0.18375 0.19168 0.19198 0.19909 0.20813 0.21163 0.21995 0.23236 0.23603 0.24374 0.25183 0.25697 0.26352 0.26834 0.27733 0.28003 0.28712 0.29344 0.30949 0.31314 0.31681 0.32670 0.33539 0.34268 0.34689 0.35001 0.36483 0.37485 0.38001 0.38898 0.39192 0.39893 0.40465 0.41820 0.42820 0.44335 0.44709 0.46101 0.46667 0.46977 0.48389 0.48661 0.49028 0.49695 0.50453 0.51033 0.52359 0.53381 0.56756 0.58035 0.59689 0.60420 0.60867 0.62455 0.64941 0.65325 0.66829 0.68753 0.70073 0.71354 0.71906 0.74935 0.75629 0.76303 0.79024 0.80472 0.81535 0.82286 0.83049 0.84792 0.85454 0.86011 0.87435 0.88801 0.89151 0.91239 0.92450 0.94253 0.95191 0.96002 0.97464 0.98218 0.99217 0.99655 1.01212 1.01855 1.02202 1.03330 1.06406 1.07710 1.09468 1.10600 1.12796 1.14563 1.15872 1.18436 1.20722 1.24026 1.24778 1.26277 1.27815 1.31433 1.38681 1.41123 1.41990 1.48112 1.54463 1.56526 1.64080 1.66187 1.68210 1.72864 22.35159 22.36546 22.41858 22.45132 22.49663 22.57615 22.57821 22.59145 22.59398 22.61078 22.65136 31.46439 31.47521 31.49183 31.51702 41.43519 41.51612 41.53780 41.54826 41.56062 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 O O O O O N N N N 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 -0.325581 -0.335958 -0.274384 -0.403802 -0.236737 -0.146801 -0.351462 -0.524517 -0.356781 -0.233575 -0.479904 -0.486030 -0.353592 0.280937 0.211924 -0.469032 -0.513481 0.260185 -0.430715 0.203550 0.301954 0.272380 0.224847 0.234866 0.259033 0.229446 0.239298 0.373662 0.233044 0.235873 0.253283 0.248756 0.279817 0.281517 0.368585 0.261847 0.287070 0.380475 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 O N N N N C C C C C C C C C C C -0.325581 -0.335958 -0.274384 -0.023327 -0.236737 -0.146801 0.022200 0.036817 0.011805 0.068379 0.017323 0.007870 0.115152 0.280937 0.211924 -0.000115 -0.011441 0.260185 0.118203 0.203550 0.00000 2.31376717e+00 1.65328076e+00 -1.87017105e-01 1.90834640e+02 -5.26977174e+00 1.70795940e+02 3.55810466e+00 -3.73371478e+00 1.20578991e+02 -9.0731 -3.2187 -0.0012 -0.0012 -0.0008 3.9459 17.9212 23.0964 29.0302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8517 23.0321 28.9820 40.5107 43.3607 58.2329 68.3447 82.5315 105.6189 130.3162 136.3146 154.8822 170.8662 189.2635 224.9882 244.2724 251.3720 286.1558 299.6662 310.1908 318.6231 347.5326 407.4569 434.1685 477.9957 489.4869 498.5554 548.6575 560.7284 581.6749 618.3148 631.5449 663.3947 668.5529 698.9534 742.7998 764.9443 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