Gaussian 09 GINC-KIMIK2035 CBGUSER 000272602 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.16749999999985 0 1 AuxInfo=1/0/N:19,20,21,18,17,16,12,15,13,11,10,9,8,14,6,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.2/rA:40OOOONN2NCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s3s9;s1s10;s4s11;s5;s5s6s7;s6s13;s13;s15;s16;s7;s7;s17s18;s8;s9;s10;s11;s12;s12;s2;s3;s16;s17;s4;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3147.inp" -scrdir="/scratch/" chk=000272602.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 000272602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 19 19 19 20 20 20 21 8 11 9 28 10 29 12 32 8 13 14 14 15 14 19 20 9 22 10 23 11 24 12 25 26 27 15 16 17 18 30 21 31 21 33 34 35 36 37 38 39 40 1.4415 1.4558 1.4286 0.9825 1.429 0.9817 1.4299 0.9852 1.4642 1.4204 1.4438 1.3425 1.415 1.4358 1.4939 1.4968 1.5549 1.1234 1.5502 1.1102 1.5456 1.1156 1.5331 1.1144 1.1069 1.108 1.4403 1.4012 1.4034 1.3894 1.0911 1.388 1.0883 1.4142 1.0899 1.1009 1.1029 1.1038 1.1057 1.1015 1.1018 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 12 8 8 13 14 14 14 19 1 1 1 5 5 9 2 2 2 8 8 10 3 3 3 9 9 11 1 1 1 10 10 12 4 4 4 11 11 26 5 5 15 5 5 6 6 6 13 13 13 18 15 15 21 16 16 21 7 7 7 34 34 35 7 7 7 37 37 38 17 17 18 1 2 3 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 11 28 29 32 13 14 14 15 19 20 20 5 9 22 9 22 22 8 10 23 10 23 23 9 11 24 11 24 24 10 12 25 12 25 25 11 26 27 26 27 27 15 16 16 6 7 7 13 17 17 18 30 30 21 31 31 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 111.2205 110.5241 110.5035 109.7459 129.3954 124.4382 105.6995 106.182 112.0339 110.9584 111.8752 108.6932 107.3387 104.1755 113.8328 109.8193 112.4334 108.7571 105.4463 110.2606 105.4638 113.9281 112.5222 109.583 105.6713 111.0653 105.6708 111.4382 113.1103 106.3587 105.375 107.1569 114.0129 111.3197 112.0305 111.7315 109.5588 103.1822 110.585 111.4272 110.1251 105.8163 133.274 120.9065 112.1592 118.4186 129.2936 110.0131 129.4271 120.5539 117.3554 121.8877 120.7537 117.7788 119.9557 122.2651 121.9742 119.3468 118.6786 108.5801 114.2066 109.236 109.0957 108.1171 107.4458 110.0823 113.9961 108.3263 107.858 107.7786 108.6214 121.4206 119.7713 118.8076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 28 28 28 29 29 29 32 32 32 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 19 19 20 20 14 14 14 20 20 20 14 14 14 19 19 19 1 1 1 5 5 5 22 22 22 2 2 2 8 8 8 23 23 23 3 3 3 9 9 9 24 24 24 1 1 1 10 10 10 25 25 25 5 5 16 16 5 5 15 15 6 6 13 13 13 13 30 30 15 15 31 31 16 16 33 33 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 11 11 11 9 9 9 10 10 10 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 5 9 22 10 12 25 8 10 23 9 11 24 11 26 27 1 9 22 1 9 22 15 16 15 16 6 7 6 7 5 7 13 17 5 6 5 6 34 35 36 34 35 36 37 38 39 37 38 39 2 10 23 2 10 23 2 10 23 3 11 24 3 11 24 3 11 24 1 12 25 1 12 25 1 12 25 4 26 27 4 26 27 4 26 27 6 17 6 17 18 30 18 30 21 31 21 31 21 33 21 33 18 40 18 40 17 40 17 40 -107.5043 16.0352 135.4539 -21.0198 -142.3902 98.1356 81.3052 -165.9908 -44.2822 -91.1023 155.4717 32.4532 -62.4435 60.4638 177.7371 77.2617 -42.3029 -169.3631 -93.7443 146.6911 19.6309 -175.8136 4.8531 -3.5103 177.1564 176.252 -7.488 3.4611 179.7211 -1.8248 -177.5736 -0.5167 -179.6281 -150.1518 25.3711 84.0143 -100.4628 173.47 -64.5565 55.7756 -61.1987 60.7748 -178.8931 -50.8749 70.4671 -168.4927 -176.7972 -55.4553 65.5849 108.3126 -4.3799 -128.2665 -131.3581 115.9494 -7.9372 -5.6694 -118.3619 117.7515 123.83 -122.7436 0.4941 -121.1725 -7.7461 115.4916 3.5976 117.024 -119.7383 133.2416 -111.0831 16.8452 17.1215 132.7968 -99.275 -105.0495 10.6258 138.5541 80.3894 -41.9318 -164.7667 -35.8601 -158.1814 78.9837 -163.4235 74.2552 -48.5797 2.6119 -178.1851 -177.9538 1.2492 178.2412 -2.4088 -1.0111 178.3388 178.4017 -1.3603 -0.6288 179.6092 0.2205 179.9908 -179.1372 0.633 -0.1609 -179.8961 179.5952 -0.1401 0.3786 -179.8837 -179.3932 0.3446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 12179 LenP2D= 39064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.69D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00278 0.00426 0.00446 0.00604 0.00869 0.00991 0.01200 0.01262 0.01309 0.01504 0.01523 0.01752 0.01865 0.01901 0.02020 0.02053 0.02087 0.02109 0.02152 0.02183 0.03089 0.03268 0.03701 0.03830 0.04243 0.04981 0.05141 0.05217 0.05466 0.05884 0.06003 0.06268 0.06477 0.06978 0.07071 0.07102 0.07322 0.07369 0.08105 0.08777 0.10877 0.11482 0.13261 0.13839 0.15345 0.15604 0.15831 0.15960 0.15995 0.16000 0.16000 0.16001 0.16011 0.16034 0.16060 0.16303 0.16392 0.16449 0.18427 0.19290 0.20176 0.20859 0.21661 0.22010 0.22364 0.22566 0.24122 0.24891 0.25432 0.25793 0.26268 0.27561 0.28769 0.29447 0.31316 0.32050 0.32196 0.32488 0.32671 0.32832 0.32931 0.32997 0.33164 0.33258 0.33373 0.33452 0.33511 0.33580 0.33782 0.34668 0.34787 0.34833 0.34942 0.35022 0.36686 0.36960 0.38055 0.39118 0.39839 0.41034 0.41055 0.41750 0.42066 0.42258 0.44528 0.45054 0.46519 0.47106 0.48560 0.50469 0.51055 0.51092 0.53828 RFO step: Lambda=-2.15504586D-07. 1 2 0.00115214 0.00000070 0.00000058 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.81294 2.81268 2.77260 1.87225 2.76437 1.86894 2.76701 1.87685 2.75286 2.68691 2.70018 2.53788 2.67125 2.63837 2.79509 2.81114 2.94861 2.08392 2.93231 2.08918 2.91370 2.09425 2.89121 2.09505 2.09627 2.08328 2.71652 2.66777 2.66684 2.67337 2.06918 2.66764 2.06771 2.68693 2.07039 2.08750 2.09731 2.07950 2.07983 2.10066 2.08753 2.07019 1.87802 1.91675 1.90742 1.86171 2.26651 2.15578 1.85228 1.83522 2.01021 2.07243 1.98153 1.96556 1.84550 1.84127 2.00104 1.86654 1.93854 1.95578 1.86356 1.92977 1.83944 1.93903 1.93296 1.99354 1.88011 1.95697 1.84448 1.87024 1.91464 1.81532 1.86478 1.92941 2.00659 1.91790 1.92577 1.94294 1.93827 1.85435 1.91128 1.91212 1.90373 1.83077 2.32818 2.12409 1.96877 2.11989 2.19299 1.93610 2.24569 2.10083 2.04235 2.15328 2.08756 2.06237 2.09411 2.12665 2.12470 2.07354 2.08493 1.89451 1.95582 1.91570 1.90433 1.91113 1.88207 1.93755 1.93312 1.91250 1.88716 1.89890 1.89366 2.11181 2.08844 2.08290 -1.71227 0.48571 2.54099 -0.61474 -2.74427 1.44302 1.31456 -2.96301 -0.85895 -1.39516 2.84498 0.73671 -0.89859 1.23600 -2.97921 1.58539 -0.52586 -2.68303 -1.71709 2.45484 0.29768 2.94971 -0.21061 -0.05240 3.07046 -2.96267 0.12251 0.05057 3.13575 -0.02477 -3.10714 -0.01064 -3.11565 -2.76766 0.30993 1.07990 -2.12569 2.86608 -1.31280 0.77784 -0.94482 1.15949 -3.03306 -0.58606 1.51068 -2.68394 -3.03263 -0.93589 1.15268 1.86059 -0.15972 -2.25424 -2.24654 2.01633 -0.07818 -0.12835 -2.14866 2.04001 1.93151 -2.28821 -0.24716 -2.26902 -0.20555 1.83550 -0.17050 1.89297 -2.34917 2.63290 -1.61761 0.56721 0.49516 2.52783 -1.57053 -1.51566 0.51701 2.70183 1.00491 -1.14519 3.05074 -0.99933 3.13375 1.04650 3.10313 0.95304 -1.13422 0.04060 -3.13411 -3.08500 0.02348 3.14051 -0.00211 -0.02235 3.11821 3.09170 -0.03837 -0.01028 -3.14036 0.00933 -3.13887 -3.13128 0.00371 -0.00252 -3.13570 3.12733 -0.00585 0.00301 3.13621 -3.13194 0.00126 -0.00006 -0.00007 0.00009 0.00000 0.00012 0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00010 0.00000 -0.00007 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00006 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00005 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00003 -0.00005 -0.00001 -0.00002 0.00001 -0.00004 -0.00007 0.00000 0.00020 -0.00005 0.00003 0.00002 -0.00010 0.00010 0.00035 0.00002 0.00004 0.00000 0.00001 0.00002 0.00018 -0.00026 -0.00007 -0.00011 -0.00024 -0.00016 0.00009 0.00051 0.00002 -0.00027 -0.00003 -0.00004 -0.00004 0.00039 0.00004 0.00007 -0.00017 0.00002 -0.00018 0.00020 -0.00021 0.00023 -0.00006 -0.00004 0.00032 -0.00024 0.00000 -0.00016 0.00018 0.00000 0.00022 -0.00026 0.00003 0.00012 -0.00015 -0.00011 0.00026 -0.00015 0.00002 0.00016 -0.00019 -0.00002 0.00003 -0.00001 0.00003 0.00004 0.00005 0.00002 0.00000 -0.00014 0.00010 0.00003 -0.00013 -0.00024 0.00023 0.00002 0.00009 -0.00009 0.00000 0.00000 0.00005 -0.00024 -0.00031 -0.00039 -0.00058 0.00239 0.00210 0.00251 -0.00026 -0.00004 -0.00033 -0.00230 -0.00234 -0.00253 0.00085 0.00080 0.00098 0.00084 0.00079 0.00098 -0.00088 0.00015 -0.00088 0.00015 0.00088 -0.00002 0.00087 -0.00003 -0.00045 0.00047 -0.00014 -0.00008 -0.00006 -0.00106 -0.00071 -0.00172 -0.00036 -0.00029 -0.00040 0.00040 0.00047 0.00035 0.00032 0.00010 0.00006 -0.00035 -0.00057 -0.00062 -0.00007 0.00018 -0.00038 -0.00001 0.00025 -0.00031 0.00004 0.00030 -0.00026 0.00023 -0.00012 0.00029 0.00001 -0.00034 0.00008 0.00029 -0.00006 0.00036 0.00026 0.00038 0.00052 0.00041 0.00053 0.00067 0.00029 0.00041 0.00055 0.00081 0.00069 0.00082 0.00071 0.00058 0.00071 0.00076 0.00064 0.00076 0.00065 0.00060 -0.00022 -0.00027 -0.00083 -0.00080 0.00033 0.00036 -0.00005 -0.00013 0.00001 -0.00007 -0.00015 -0.00016 -0.00018 -0.00019 0.00017 0.00014 0.00025 0.00022 -0.00010 -0.00007 -0.00010 -0.00006 2.81270 2.81236 2.77292 1.87227 2.76483 1.86900 2.76707 1.87679 2.75294 2.68695 2.70006 2.53818 2.67131 2.63805 2.79497 2.81104 2.94873 2.08391 2.93228 2.08912 2.91335 2.09416 2.89142 2.09508 2.09626 2.08327 2.71651 2.66782 2.66684 2.67346 2.06909 2.66770 2.06769 2.68680 2.07039 2.08749 2.09726 2.07954 2.07978 2.10065 2.08751 2.07020 1.87798 1.91668 1.90742 1.86191 2.26646 2.15581 1.85229 1.83512 2.01031 2.07278 1.98156 1.96560 1.84550 1.84128 2.00106 1.86672 1.93828 1.95570 1.86345 1.92952 1.83928 1.93912 1.93348 1.99355 1.87983 1.95694 1.84444 1.87020 1.91503 1.81536 1.86484 1.92924 2.00661 1.91772 1.92597 1.94273 1.93851 1.85429 1.91124 1.91244 1.90349 1.83077 2.32802 2.12427 1.96876 2.12010 2.19273 1.93613 2.24580 2.10068 2.04223 2.15354 2.08741 2.06239 2.09427 2.12646 2.12467 2.07357 2.08492 1.89454 1.95586 1.91575 1.90435 1.91113 1.88193 1.93766 1.93315 1.91237 1.88692 1.89913 1.89368 2.11190 2.08836 2.08290 -1.71227 0.48576 2.54075 -0.61505 -2.74466 1.44244 1.31695 -2.96091 -0.85644 -1.39542 2.84494 0.73638 -0.90089 1.23366 -2.98175 1.58624 -0.52507 -2.68205 -1.71624 2.45564 0.29866 2.94884 -0.21045 -0.05328 3.07062 -2.96179 0.12249 0.05144 3.13572 -0.02522 -3.10667 -0.01078 -3.11572 -2.76771 0.30887 1.07919 -2.12741 2.86572 -1.31308 0.77744 -0.94443 1.15995 -3.03271 -0.58574 1.51078 -2.68388 -3.03298 -0.93647 1.15206 1.86052 -0.15953 -2.25462 -2.24655 2.01658 -0.07850 -0.12831 -2.14836 2.03974 1.93174 -2.28833 -0.24687 -2.26900 -0.20589 1.83558 -0.17020 1.89291 -2.34881 2.63317 -1.61723 0.56774 0.49557 2.52836 -1.56986 -1.51538 0.51741 2.70238 1.00572 -1.14450 3.05156 -0.99863 3.13434 1.04721 3.10389 0.95368 -1.13345 0.04125 -3.13350 -3.08523 0.02321 3.13968 -0.00291 -0.02202 3.11858 3.09165 -0.03850 -0.01027 -3.14042 0.00917 -3.13902 -3.13146 0.00353 -0.00235 -3.13556 3.12758 -0.00563 0.00290 3.13614 -3.13204 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000020 0.006578 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.612845e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 19 19 19 20 20 20 21 8 11 9 28 10 29 12 32 8 13 14 14 15 14 19 20 9 22 10 23 11 24 12 25 26 27 15 16 17 18 30 21 31 21 33 34 35 36 37 38 39 40 1.4885 1.4884 1.4672 0.9908 1.4628 0.989 1.4642 0.9932 1.4568 1.4219 1.4289 1.343 1.4136 1.3962 1.4791 1.4876 1.5603 1.1028 1.5517 1.1055 1.5419 1.1082 1.53 1.1087 1.1093 1.1024 1.4375 1.4117 1.4112 1.4147 1.095 1.4117 1.0942 1.4219 1.0956 1.1047 1.1098 1.1004 1.1006 1.1116 1.1047 1.0955 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 8 9 10 12 8 8 13 14 14 14 19 1 1 1 5 5 9 2 2 2 8 8 10 3 3 3 9 9 11 1 1 1 10 10 12 4 4 4 11 11 26 5 5 15 5 5 6 6 6 13 13 13 18 15 15 21 16 16 21 7 7 7 34 34 35 7 7 7 37 37 38 17 17 18 1 2 3 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 11 28 29 32 13 14 14 15 19 20 20 5 9 22 9 22 22 8 10 23 10 23 23 9 11 24 11 24 24 10 12 25 12 25 25 11 26 27 26 27 27 15 16 16 6 7 7 13 17 17 18 30 30 21 31 31 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 107.6027 109.8219 109.287 106.6683 129.8616 123.5173 106.1276 105.1502 115.1766 118.7412 113.5335 112.6182 105.7393 105.497 114.6513 106.945 111.0702 112.0577 106.7741 110.5675 105.3921 111.0984 110.7506 114.2213 107.7222 112.126 105.6808 107.157 109.7007 104.0101 106.8439 110.547 114.9691 109.8875 110.3385 111.3225 111.0549 106.2463 109.5083 109.5566 109.076 104.8953 133.395 121.7014 112.8021 121.4607 125.6489 110.9306 128.6684 120.3686 117.0178 123.3739 119.6083 118.165 119.9836 121.8479 121.7362 118.805 119.4578 108.5473 112.0601 109.7617 109.11 109.4997 107.8349 111.0137 110.7595 109.578 108.1263 108.7992 108.4989 120.9979 119.659 119.3413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 11 11 11 8 8 8 28 28 28 29 29 29 32 32 32 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 19 19 20 20 14 14 14 20 20 20 14 14 14 19 19 19 1 1 1 5 5 5 22 22 22 2 2 2 8 8 8 23 23 23 3 3 3 9 9 9 24 24 24 1 1 1 10 10 10 25 25 25 5 5 16 16 5 5 15 15 6 6 13 13 13 13 30 30 15 15 31 31 16 16 33 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 11 11 11 9 9 9 10 10 10 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 5 9 22 10 12 25 8 10 23 9 11 24 11 26 27 1 9 22 1 9 22 15 16 15 16 6 7 6 7 5 7 13 17 5 6 5 6 34 35 36 34 35 36 37 38 39 37 38 39 2 10 23 2 10 23 2 10 23 3 11 24 3 11 24 3 11 24 1 12 25 1 12 25 1 12 25 4 26 27 4 26 27 4 26 27 6 17 6 17 18 30 18 30 21 31 21 31 21 33 21 33 18 40 18 40 17 40 17 -98.1056 27.8293 145.5882 -35.2219 -157.2352 82.6791 75.3188 -169.7678 -49.2143 -79.9367 163.0051 42.2101 -51.4854 70.8173 -170.6964 90.8362 -30.1298 -153.7263 -98.3818 140.6522 17.0558 169.0061 -12.0669 -3.0025 175.9245 -169.7487 7.0193 2.8974 179.6654 -1.4191 -178.0262 -0.6098 -178.5134 -158.575 17.7579 61.8739 -121.7932 164.2143 -75.2176 44.5669 -54.1344 66.4337 -173.7818 -33.5787 86.5555 -153.7782 -173.757 -53.6228 66.0435 106.6039 -9.1512 -129.1582 -128.7175 115.5275 -4.4796 -7.3541 -123.1091 116.8838 110.6674 -131.1048 -14.1612 -130.005 -11.7773 105.1663 -9.7688 108.459 -134.5974 150.8543 -92.6822 32.4989 28.3704 144.8339 -89.985 -86.8412 29.6223 154.8034 57.577 -65.6145 174.7946 -57.2577 179.5508 59.9599 177.7965 54.6051 -64.9859 2.326 -179.5711 -176.7576 1.3453 179.9381 -0.1207 -1.2807 178.6605 177.1413 -2.1987 -0.5892 -179.9291 0.5344 -179.8438 -179.4092 0.2127 -0.1444 -179.6622 179.1826 -0.3353 0.1723 179.6917 -179.4471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 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6.769319 6.070041 3.696270 3.786862 2.590314 1.529964 0.000000 3.430710 4.375739 4.221772 6.046034 1.421853 2.348716 3.612838 2.607472 3.104610 3.904133 3.736955 5.204256 0.000000 3.424450 4.634212 5.738570 6.226969 1.428876 1.342991 1.396164 2.542162 3.799110 4.874760 4.507482 5.763925 2.278607 0.000000 4.560798 5.505985 5.642611 7.309024 2.266923 1.413565 3.553075 3.695406 4.386075 5.318374 5.075150 6.488222 1.437522 2.189541 0.000000 3.922377 4.629188 3.479158 6.118185 2.602444 3.682123 4.975031 3.334319 3.265901 3.665164 3.665605 5.098758 1.411725 3.677231 2.488432 0.000000 5.800805 6.618510 6.342347 8.456640 3.612388 2.546092 4.895740 4.992878 5.469471 6.296733 6.101419 7.505801 2.471698 3.571166 1.411233 2.893025 0.000000 5.298112 5.898304 4.521945 7.447517 3.801085 4.208607 5.981036 4.711632 4.605017 4.971551 4.980181 6.338050 2.410141 4.602498 2.810161 1.414685 2.466150 0.000000 5.150667 6.011717 7.906555 7.667474 3.740863 2.843553 1.479095 4.368437 5.653358 6.841926 6.500506 7.541651 4.664134 2.427754 4.202328 6.071053 5.356691 6.892521 0.000000 3.316509 5.275976 6.713829 5.558828 3.138742 3.573303 1.487592 3.229145 4.757739 5.492336 4.773843 5.487614 4.390146 2.481854 4.557646 5.624998 5.901102 6.736819 2.481480 0.000000 6.090761 6.769418 5.856214 8.501335 4.192231 3.778447 5.953543 5.388174 5.541018 6.134906 6.044701 7.425110 2.804340 4.566420 2.421779 2.477732 1.411655 1.421865 6.599546 6.856685 0.000000 2.075824 2.534053 4.539542 4.284695 2.067517 3.871691 2.495141 1.102765 2.210874 3.254146 3.258415 4.323234 3.406165 2.592195 4.233181 4.318611 5.602500 5.648269 3.800836 2.746370 6.181727 0.000000 3.249979 2.124755 2.569009 5.019375 2.584146 4.486094 4.674647 2.213327 1.105548 2.201281 3.132824 4.565257 2.656761 3.844507 3.898303 2.594008 4.794269 3.791266 5.851109 5.324157 4.732017 2.937270 0.000000 2.861341 2.347231 2.142261 2.550467 4.341503 6.642976 5.952554 3.078116 2.156511 1.108230 2.181184 2.656421 4.914385 5.606346 6.297117 4.758844 7.336085 6.062594 7.337141 5.880002 7.219072 3.567478 2.980229 0.000000 2.145409 4.279209 2.483535 3.430197 3.220364 5.196758 5.245843 2.851933 2.964125 2.183901 1.108653 2.179216 3.303842 4.483949 4.611127 2.995997 5.463782 4.177989 6.685526 5.101737 5.268329 3.864179 3.285558 3.065931 0.000000 2.707302 5.445264 4.206530 2.131109 4.878015 6.785236 6.093306 4.140222 4.559830 3.532556 2.169069 1.109298 5.426793 5.832504 6.579281 5.416872 7.574904 6.583902 7.533162 5.331034 7.561883 4.739308 5.295626 3.721665 2.477779 0.000000 3.389132 5.042512 3.104459 2.064593 5.413174 7.554090 7.054364 4.505194 4.283405 2.842681 2.164558 1.102424 5.765579 6.631280 7.107414 5.397661 8.000075 6.526851 8.532631 6.553976 7.731809 5.217756 4.932292 2.848563 2.542567 1.801453 0.000000 3.968312 0.990754 4.184809 5.269655 3.689425 5.391302 4.672323 2.825728 2.029803 3.296713 4.350650 5.461760 4.410562 4.472070 5.350074 4.815138 6.442480 5.992354 5.626943 5.305321 6.704398 2.640395 2.341491 3.333119 4.977786 6.275999 5.984163 0.000000 4.368446 3.395486 0.989001 4.524330 4.982876 7.071334 7.145792 4.231718 2.880683 2.018353 3.279202 4.039497 4.900772 6.389147 6.289984 4.142649 6.950610 5.088324 8.470480 7.401640 6.420495 5.018848 2.838208 2.318659 3.461715 5.018714 3.739382 4.123275 0.000000 3.616046 4.198463 2.425389 5.400859 2.993271 4.559645 5.456055 3.241368 2.821066 2.835171 2.991340 4.364262 2.211921 4.292839 3.498291 1.094964 3.987468 2.175070 6.687598 5.931887 3.461252 4.304781 2.257304 3.928373 2.347834 4.822183 4.517966 4.576575 3.130521 0.000000 6.693437 7.522947 7.430830 9.413954 4.440199 2.845814 5.282434 5.867949 6.443611 7.340243 7.106196 8.488211 3.463478 4.090558 2.175364 3.987102 1.094186 3.467018 5.461799 6.341325 2.195472 6.361416 5.787253 8.361323 6.483490 8.496576 9.024731 7.264551 8.029459 5.081570 0.000000 2.358347 4.067493 4.412921 0.993184 4.741113 6.826994 5.451892 3.484517 3.819189 3.162638 2.561785 1.991146 5.745144 5.592030 6.912820 6.043869 8.149962 7.420412 6.829320 4.696831 8.355515 3.579875 4.867302 2.772241 3.578952 2.437635 2.871667 4.879681 4.931294 5.468436 9.051640 0.000000 5.944745 6.406522 4.524097 7.797008 4.737520 5.303308 7.011647 5.473250 5.141113 5.272640 5.373461 6.625490 3.405084 5.648976 3.905617 2.166861 3.450570 1.095602 7.967714 7.704892 2.180421 6.465330 4.299069 6.336153 4.513784 6.915375 6.633364 6.576325 5.004853 2.483581 4.365140 7.900715 0.000000 5.550196 6.242601 8.458560 7.817558 4.505131 3.923160 2.108892 4.845835 6.105101 7.279246 6.974084 7.889811 5.578498 3.334339 5.249955 6.965111 6.438357 7.874503 1.104655 2.676034 7.655295 4.071654 6.436739 7.627669 7.304563 7.897388 8.919118 5.838910 8.974940 7.486509 6.556156 6.911128 8.933598 0.000000 5.690449 6.950285 8.536590 8.252599 4.265680 2.934292 2.156979 5.072778 6.439392 7.530695 7.016513 8.012198 5.018725 2.861951 4.342818 6.421655 5.350035 7.112207 1.109846 2.827719 6.666735 4.644194 6.594830 8.098314 7.077164 7.864583 9.008301 6.622437 9.176324 7.124924 5.297124 7.431670 8.200763 1.804097 0.000000 5.638115 5.993508 7.981542 8.226398 3.866846 2.703480 2.121154 4.613569 5.691708 7.024084 6.880920 8.060788 4.587496 2.604428 3.980464 5.961769 5.008479 6.662658 1.100425 3.423385 6.269289 4.101959 5.711701 7.562387 7.019135 8.156891 8.990480 5.462478 8.468731 6.652711 5.038792 7.434326 7.736444 1.800759 1.786282 0.000000 2.330567 4.804073 5.854017 4.556388 2.782613 3.825687 2.144398 2.619529 4.142219 4.634337 3.765283 4.405131 4.034677 2.641852 4.507247 5.097491 5.854508 6.299490 3.432107 1.100597 6.619749 2.389674 4.803582 5.028784 4.124570 4.232611 5.473715 5.027721 6.590411 5.248669 6.450092 3.749833 7.185618 3.714511 3.789027 4.252724 0.000000 4.077640 6.338316 7.498635 6.264977 3.825674 3.777618 2.149625 4.151203 5.708079 6.352091 5.459300 6.080425 4.887229 2.990601 4.836170 6.127112 6.063128 7.111702 2.712758 1.111623 7.089587 3.809261 6.207467 6.800745 5.641602 5.737564 7.141436 6.376608 8.253667 6.525113 6.374038 5.438640 8.094841 2.958208 2.603770 3.749102 1.791167 0.000000 3.807585 5.380522 7.224888 5.648164 3.949323 4.488138 2.129445 3.735049 5.148622 5.892417 5.293553 5.856533 5.292237 3.356219 5.516385 6.505234 6.882890 7.678003 2.787541 1.104672 7.842676 2.981855 5.834005 6.090473 5.801362 5.762572 6.943698 5.377605 7.831477 6.726047 7.311152 4.700614 8.630886 2.523358 3.283963 3.739883 1.793098 1.798679 0.000000 7.155762 7.773459 6.692475 9.503977 5.285861 4.700529 6.971078 6.477928 6.566051 7.106209 7.035269 8.377714 3.899599 5.597868 3.418556 3.458703 2.173333 2.179069 7.520026 7.889266 1.095496 7.272659 5.706525 8.193249 6.202518 8.493204 8.613240 7.689395 7.209399 4.347498 2.531219 9.399188 2.497468 8.593059 7.515464 7.136074 7.675504 8.061656 8.887959 0.000000 0.3885104 0.2578984 0.1849272 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 12163 LenP2D= 38956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.28D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1008.34446011271 -1008.31387854720 0.030581565511 -1008.63385737793 -0.319978830722 -1008.67554201127 -0.041684633341 -1008.71066676786 -0.035124756596 -1008.71452937946 -0.003862611597 -1008.71475894536 -0.000229565896 -1008.71479915024 -0.000040204884 -1008.71480216169 -0.000003011451 -1008.71477808808 0.000024073611 -1008.71477843946 -0.000000351378 -1008.71477844072 -0.000000001266 -1008.71477855031 -0.000000109587 -1008.71477855940 -0.000000009089 -1008.71477856000 -0.000000000599 -1008.71477856007 -0.000000000070 -1008.71477856011 -0.000000000046 -1008.71477856 17 1.004594279220e+03 -5.970040855139e+03 2.150255108974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.12454647e-01 2.26894114e-01 7.77923810e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 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 0.010666889 0.015143718 -0.013212355 0.019211258 0.009504854 0.018271062 -0.001125151 -0.029965918 0.000431481 0.019884570 0.010528844 0.011064457 -0.014419903 0.009791904 0.000144672 0.000488330 0.007927028 0.000268235 -0.020268024 -0.011075905 -0.010316823 -0.016992054 0.006320949 0.003296584 0.002103927 0.007203474 -0.006993384 -0.006874970 0.000382177 -0.004502225 0.002522745 -0.005139741 -0.011189656 -0.000704424 -0.015967453 -0.008808027 -0.002588512 0.010236675 0.000801831 0.012453185 -0.007419307 0.010361531 0.013235292 0.011527696 0.000830313 0.017514318 0.004878535 0.000904965 -0.005182592 0.013618269 -0.001604178 -0.007818420 -0.012103976 -0.000081829 0.003800721 -0.000942731 0.007828344 0.013623783 0.001113449 0.003113559 -0.002698939 -0.014625542 0.000910700 -0.011056336 -0.011615438 0.005225885 -0.000138584 -0.000421422 -0.007090333 -0.007807042 0.006555752 -0.002465273 0.007080964 -0.002396405 0.004042138 -0.005594319 -0.003964686 -0.002203407 -0.006224658 0.001114100 -0.001619801 -0.001930138 0.004661599 0.004269848 0.001665710 -0.003309587 0.004335541 0.001024103 -0.003001061 0.000305825 -0.003760893 0.001205196 -0.000654775 -0.001479821 0.004779393 0.001285643 0.001463797 -0.003842947 0.000355779 0.001997845 0.001768005 -0.000769391 -0.001463655 -0.001757444 -0.004578849 0.000637436 -0.000601441 -0.000977681 -0.001538044 0.000730717 0.001277304 -0.006930068 -0.000028764 -0.001574174 0.000761128 0.002211340 -0.000405376 -0.003539452 -0.003023907 -0.000278159 0.029965918 0.008016983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.73491627272 -1008.73492828975 -0.000012017029 -1008.73492781110 0.000000478651 -1008.73492850505 -0.000000693955 -1008.73492851523 -0.000000010177 -1008.73492851973 -0.000000004506 -1008.73492851998 -0.000000000244 -1008.73492852001 -0.000000000029 -1008.73492851999 0.000000000016 -1008.73492852 9 1.004076646809e+03 -5.942788362347e+03 2.136697784499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O 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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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85930 0.94454 0.93120 1.21070 1.06454 1.12252 0.39518 0.28638 0.34248 1.13236 0.85942 0.94596 0.92440 1.12414 1.24227 1.06833 0.40896 0.44265 0.30215 1.13233 0.85948 0.94269 0.92181 1.29352 1.00768 1.14210 0.48769 0.30369 0.36490 1.13236 0.85949 0.94771 0.90545 1.12302 1.00766 1.30547 0.41064 0.23567 0.50407 1.15917 0.83096 0.82047 0.73035 0.96742 0.96649 1.15775 0.07999 0.07201 0.43781 1.15977 0.83027 0.88207 0.77834 1.04009 0.96820 0.91335 0.14967 0.04049 0.31157 1.15919 0.83109 0.81482 0.73705 1.05682 0.91900 1.09257 0.19765 0.07023 0.29144 1.17447 0.81397 0.74600 0.61670 0.76364 0.98863 0.77751 0.04959 0.17977 0.05619 1.17442 0.81397 0.73744 0.60990 0.87861 0.86559 0.81171 0.09920 0.09095 0.10574 1.17442 0.81402 0.74369 0.56726 0.94993 0.71721 0.89179 0.18902 0.00003 0.09189 1.17446 0.81392 0.75009 0.55277 0.90498 0.73932 0.90482 0.10720 0.08452 0.04726 1.17438 0.81417 0.74214 0.63625 0.81869 0.86567 0.91158 0.10380 0.15821 0.14176 1.17431 0.81394 0.75850 0.31929 0.87485 0.88291 0.84194 -0.05309 -0.11441 0.21676 1.17436 0.81419 0.77683 0.23981 0.86059 0.83727 0.84684 0.12478 -0.08320 0.20615 1.17434 0.81391 0.76111 0.39916 0.92494 0.85642 0.81864 0.04985 -0.01659 0.22475 1.17432 0.81405 0.74743 0.53970 0.95398 0.89300 0.78940 0.14849 0.01836 0.26077 1.17437 0.81408 0.75102 0.55354 0.93815 0.91510 0.76555 0.18120 0.00556 0.24183 1.17440 0.81413 0.75098 0.55202 0.90540 0.93293 0.76663 -0.02121 0.14966 0.25745 1.17428 0.81434 0.73606 0.69837 0.87325 0.85583 0.94945 0.13610 0.15206 0.22782 1.17427 0.81428 0.73116 0.72662 0.89130 0.95468 0.83481 0.17659 0.21310 0.13863 1.17440 0.81417 0.75319 0.52531 0.92071 0.91859 0.76713 0.05429 0.04319 0.25786 0.51145 0.20517 0.51283 0.20998 0.50630 0.20782 0.51274 0.24156 0.51283 0.27280 0.51237 0.25996 0.48672 0.16415 0.48543 0.15675 0.51166 0.20044 0.51334 0.23807 0.48164 0.16614 0.51600 0.26027 0.51260 0.27654 0.50891 0.26015 0.51021 0.23905 0.51039 0.19700 0.50977 0.26604 0.51281 0.25926 0.51602 0.25885 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N 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 -0.289262 -0.450639 -0.455894 -0.431534 -0.222436 -0.073815 -0.169842 -0.166472 -0.187527 -0.139241 -0.079335 -0.366654 0.285005 0.202365 -0.006536 -0.339501 -0.340400 -0.282394 -0.617565 -0.655431 -0.228851 0.283376 0.277182 0.285877 0.245703 0.214373 0.227674 0.349134 0.357814 0.287894 0.248588 0.352223 0.223732 0.210855 0.230940 0.250743 0.292603 0.224192 0.227930 0.225126 0.00000 1.60281103e-01 3.80074628e-01 6.93959687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4074 0.9661 1.7639 2.0519 -144.5713 -108.2824 -118.6629 -1.2425 3.3272 -2.3451 -20.7324 15.5564 5.1760 -1.2425 3.3272 -2.3451 -150.4962 -2.6480 -4.9519 -11.9382 -49.6336 12.2705 -1.8742 -9.5818 -0.6444 -8.2158 -4866.0820 -2627.7166 -740.4452 143.3447 281.5156 115.3486 44.0414 174.7281 126.4482 -1092.1097 -918.1566 -593.1015 3.7764 75.7927 -15.2420 0 -1008.7349285 2.619E-9 4.263E-5 -15.4140364,11.5658255,3.8482109,-0.9237761,2.4736826,-1.7435176 C01 [X(C14H19N3O4)] 0.1602811 0.3800746 0.6939597 @ -0.000012054 -0.000061315 0.000049466 0.000051586 0.000074609 0.000047361 -0.000019340 -0.000115288 0.000001626 -0.000030544 0.000015894 0.000057663 -0.000044175 0.000035957 0.000028556 -0.000118408 0.000000678 0.000023701 -0.000052090 -0.000045998 -0.000017369 0.000044404 0.000029449 -0.000085773 -0.000072657 -0.000122623 -0.000049445 0.000056680 0.000189544 -0.000072897 -0.000029187 0.000060854 0.000065928 0.000019689 -0.000023750 -0.000027154 -0.000048077 -0.000032811 -0.000052236 0.000178051 0.000032017 -0.000048093 0.000007865 0.000030454 0.000022065 0.000079498 0.000028715 0.000012482 0.000007076 0.000023446 0.000001279 -0.000046327 -0.000015274 0.000011065 0.000034420 -0.000014500 -0.000031071 0.000007224 0.000006463 0.000035840 0.000041444 -0.000022303 0.000003734 0.000014308 -0.000017109 0.000014989 0.000006900 0.000038837 0.000016866 -0.000024721 -0.000013848 0.000009111 -0.000012207 -0.000000044 0.000018576 -0.000013074 -0.000010692 0.000005583 0.000015902 0.000015521 -0.000029093 0.000000333 -0.000024336 0.000009849 0.000011592 -0.000002734 0.000006705 -0.000026728 -0.000013348 0.000005207 -0.000002230 -0.000022138 0.000009419 0.000030544 -0.000009921 -0.000034271 0.000000389 -0.000000022 0.000005315 -0.000003313 -0.000002310 -0.000000743 -0.000003328 -0.000004622 0.000010315 -0.000015616 -0.000000857 0.000002665 -0.000020350 0.000004292 -0.000023215 0.000006711 -0.000014946 -0.000010586 -0.000015946 0.000003192 0.000004467 -0.000004242 0.000000866 0.000002111 274.16749999999985 AuxInfo=1/0/N:19,20,21,18,17,16,12,15,13,11,10,9,8,14,6,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.2/rA:40OOOONN2NCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s3s9;s1s10;s4s11;s5;s5s6s7;s6s13;s13;s15;s16;s7;s7;s17s18;s8;s9;s10;s11;s12;s12;s2;s3;s16;s17;s4;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000272602 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.16749999999985 0 1 AuxInfo=1/0/N:19,20,21,18,17,16,12,15,13,11,10,9,8,14,6,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.2/rA:40OOOONN2NCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s3s9;s1s10;s4s11;s5;s5s6s7;s6s13;s13;s15;s16;s7;s7;s17s18;s8;s9;s10;s11;s12;s12;s2;s3;s16;s17;s4;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3887.inp" -scrdir="/scratch/" chk=000272602-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 000272602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000062 0.070650 0.020753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024696e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1793.2790135030 248 580 248 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 AuxInfo=1/0/N:19,20,21,18,17,16,12,15,13,11,10,9,8,14,6,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.2/rA:40OOOONN2NCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s3s9;s1s10;s4s11;s5;s5s6s7;s6s13;s13;s15;s16;s7;s7;s17s18;s8;s9;s10;s11;s12;s12;s2;s3;s16;s17;s4;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.367642 0.000000 3.612867 3.421705 0.000000 2.832780 4.360462 4.035422 0.000000 2.450674 3.639614 4.311690 5.223009 0.000000 4.561776 5.640768 6.421642 7.393777 2.309264 0.000000 3.674400 4.874521 6.534564 6.249074 2.464414 2.436904 0.000000 1.488545 2.511329 3.634224 3.992937 1.456752 3.681057 2.965706 0.000000 2.431153 1.467194 2.531841 4.041909 2.540259 4.721972 4.362662 1.560339 0.000000 2.388276 2.423746 1.462840 3.018877 3.514781 5.795238 5.436687 2.475428 1.551710 0.000000 1.488407 3.555286 2.427013 2.472643 3.256307 5.450040 5.026252 2.402324 2.465448 1.541862 0.000000 2.424018 4.567889 3.313432 1.464240 4.647707 6.769319 6.070042 3.696270 3.786862 2.590314 1.529964 0.000000 3.430710 4.375739 4.221772 6.046034 1.421853 2.348715 3.612838 2.607472 3.104609 3.904133 3.736955 5.204256 0.000000 3.424451 4.634212 5.738570 6.226970 1.428876 1.342990 1.396164 2.542163 3.799110 4.874761 4.507483 5.763926 2.278607 0.000000 4.560799 5.505985 5.642611 7.309024 2.266924 1.413565 3.553075 3.695407 4.386075 5.318374 5.075151 6.488223 1.437522 2.189542 0.000000 3.922377 4.629188 3.479158 6.118185 2.602445 3.682123 4.975031 3.334319 3.265901 3.665165 3.665606 5.098758 1.411726 3.677232 2.488432 0.000000 5.800805 6.618509 6.342347 8.456640 3.612388 2.546092 4.895739 4.992878 5.469471 6.296733 6.101419 7.505801 2.471698 3.571166 1.411233 2.893024 0.000000 5.298112 5.898304 4.521945 7.447518 3.801086 4.208607 5.981036 4.711633 4.605017 4.971552 4.980181 6.338050 2.410142 4.602498 2.810162 1.414685 2.466151 0.000000 5.150668 6.011717 7.906555 7.667474 3.740863 2.843553 1.479096 4.368438 5.653359 6.841927 6.500506 7.541652 4.664134 2.427754 4.202328 6.071052 5.356690 6.892522 0.000000 3.316510 5.275976 6.713829 5.558828 3.138742 3.573302 1.487592 3.229146 4.757739 5.492337 4.773844 5.487615 4.390145 2.481854 4.557646 5.624998 5.901102 6.736819 2.481480 0.000000 6.090761 6.769418 5.856214 8.501335 4.192232 3.778447 5.953543 5.388175 5.541018 6.134907 6.044701 7.425110 2.804340 4.566420 2.421778 2.477732 1.411655 1.421865 6.599546 6.856685 0.000000 2.075824 2.534052 4.539541 4.284695 2.067517 3.871691 2.495142 1.102765 2.210875 3.254146 3.258415 4.323234 3.406164 2.592195 4.233181 4.318611 5.602499 5.648270 3.800837 2.746370 6.181727 0.000000 3.249979 2.124755 2.569010 5.019376 2.584146 4.486093 4.674647 2.213327 1.105548 2.201282 3.132824 4.565257 2.656760 3.844507 3.898303 2.594008 4.794268 3.791266 5.851109 5.324158 4.732017 2.937270 0.000000 2.861340 2.347230 2.142261 2.550468 4.341503 6.642975 5.952554 3.078115 2.156511 1.108230 2.181184 2.656421 4.914384 5.606346 6.297116 4.758844 7.336084 6.062594 7.337141 5.880002 7.219072 3.567477 2.980229 0.000000 2.145409 4.279209 2.483535 3.430197 3.220364 5.196757 5.245843 2.851933 2.964126 2.183902 1.108653 2.179216 3.303842 4.483950 4.611127 2.995997 5.463781 4.177989 6.685527 5.101737 5.268329 3.864179 3.285558 3.065931 0.000000 2.707302 5.445264 4.206529 2.131109 4.878015 6.785235 6.093307 4.140222 4.559830 3.532556 2.169069 1.109299 5.426793 5.832505 6.579281 5.416872 7.574904 6.583902 7.533163 5.331034 7.561883 4.739308 5.295626 3.721665 2.477779 0.000000 3.389131 5.042511 3.104458 2.064593 5.413174 7.554089 7.054364 4.505193 4.283405 2.842681 2.164558 1.102423 5.765578 6.631280 7.107414 5.397661 8.000075 6.526851 8.532632 6.553976 7.731810 5.217756 4.932293 2.848563 2.542567 1.801453 0.000000 3.968312 0.990754 4.184809 5.269655 3.689425 5.391302 4.672323 2.825727 2.029802 3.296713 4.350650 5.461760 4.410561 4.472070 5.350074 4.815138 6.442479 5.992355 5.626943 5.305321 6.704398 2.640395 2.341492 3.333119 4.977786 6.275999 5.984162 0.000000 4.368445 3.395486 0.989001 4.524330 4.982876 7.071333 7.145791 4.231717 2.880683 2.018353 3.279202 4.039497 4.900771 6.389148 6.289984 4.142649 6.950609 5.088324 8.470480 7.401640 6.420495 5.018847 2.838209 2.318658 3.461715 5.018714 3.739381 4.123274 0.000000 3.616046 4.198462 2.425389 5.400859 2.993272 4.559644 5.456055 3.241368 2.821066 2.835171 2.991341 4.364261 2.211921 4.292839 3.498291 1.094965 3.987468 2.175071 6.687598 5.931887 3.461253 4.304781 2.257303 3.928373 2.347833 4.822183 4.517965 4.576575 3.130520 0.000000 6.693437 7.522947 7.430831 9.413955 4.440200 2.845815 5.282435 5.867950 6.443612 7.340244 7.106196 8.488212 3.463479 4.090559 2.175364 3.987102 1.094186 3.467019 5.461798 6.341325 2.195471 6.361416 5.787253 8.361323 6.483491 8.496576 9.024732 7.264552 8.029459 5.081570 0.000000 2.358347 4.067493 4.412921 0.993183 4.741113 6.826994 5.451892 3.484517 3.819189 3.162637 2.561784 1.991146 5.745143 5.592031 6.912820 6.043869 8.149962 7.420412 6.829320 4.696831 8.355515 3.579875 4.867302 2.772241 3.578952 2.437634 2.871667 4.879681 4.931294 5.468435 9.051640 0.000000 5.944745 6.406522 4.524098 7.797008 4.737520 5.303308 7.011648 5.473251 5.141113 5.272641 5.373462 6.625490 3.405085 5.648977 3.905617 2.166861 3.450571 1.095602 7.967714 7.704892 2.180422 6.465330 4.299069 6.336153 4.513784 6.915375 6.633364 6.576325 5.004853 2.483582 4.365140 7.900715 0.000000 5.550196 6.242601 8.458560 7.817559 4.505130 3.923160 2.108892 4.845835 6.105101 7.279247 6.974084 7.889812 5.578497 3.334338 5.249955 6.965111 6.438356 7.874503 1.104656 2.676034 7.655295 4.071654 6.436739 7.627669 7.304564 7.897389 8.919118 5.838910 8.974940 7.486509 6.556156 6.911129 8.933598 0.000000 5.690449 6.950284 8.536589 8.252598 4.265679 2.934292 2.156979 5.072778 6.439392 7.530695 7.016512 8.012198 5.018724 2.861950 4.342818 6.421654 5.350034 7.112207 1.109846 2.827718 6.666735 4.644194 6.594830 8.098313 7.077164 7.864582 9.008301 6.622437 9.176323 7.124923 5.297124 7.431670 8.200763 1.804096 0.000000 5.638115 5.993508 7.981542 8.226399 3.866846 2.703481 2.121154 4.613570 5.691708 7.024085 6.880920 8.060789 4.587496 2.604428 3.980464 5.961769 5.008479 6.662659 1.100425 3.423385 6.269289 4.101960 5.711701 7.562386 7.019135 8.156891 8.990480 5.462478 8.468731 6.652712 5.038793 7.434326 7.736445 1.800758 1.786282 0.000000 2.330567 4.804072 5.854016 4.556388 2.782613 3.825687 2.144399 2.619529 4.142220 4.634337 3.765283 4.405131 4.034677 2.641853 4.507248 5.097491 5.854508 6.299490 3.432108 1.100598 6.619750 2.389675 4.803582 5.028784 4.124570 4.232611 5.473714 5.027721 6.590410 5.248669 6.450093 3.749833 7.185618 3.714511 3.789027 4.252725 0.000000 4.077640 6.338316 7.498635 6.264978 3.825674 3.777618 2.149626 4.151204 5.708079 6.352091 5.459300 6.080425 4.887229 2.990601 4.836170 6.127112 6.063128 7.111702 2.712758 1.111623 7.089587 3.809261 6.207467 6.800745 5.641602 5.737565 7.141436 6.376608 8.253667 6.525113 6.374038 5.438641 8.094841 2.958209 2.603769 3.749102 1.791168 0.000000 3.807585 5.380521 7.224887 5.648164 3.949323 4.488138 2.129445 3.735049 5.148622 5.892417 5.293553 5.856533 5.292236 3.356219 5.516385 6.505234 6.882889 7.678003 2.787541 1.104672 7.842676 2.981855 5.834005 6.090473 5.801362 5.762572 6.943698 5.377605 7.831476 6.726047 7.311153 4.700614 8.630886 2.523358 3.283963 3.739883 1.793098 1.798679 0.000000 7.155762 7.773459 6.692475 9.503977 5.285861 4.700529 6.971078 6.477928 6.566051 7.106209 7.035269 8.377714 3.899599 5.597868 3.418556 3.458702 2.173333 2.179069 7.520026 7.889266 1.095496 7.272659 5.706525 8.193249 6.202518 8.493204 8.613240 7.689396 7.209399 4.347498 2.531219 9.399188 2.497468 8.593059 7.515464 7.136074 7.675504 8.061655 8.887959 0.000000 C14H19N3O4 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 0 274.16749999999985 AuxInfo=1/0/N:19,20,21,18,17,16,12,15,13,11,10,9,8,14,6,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.2/rA:40OOOONN2NCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s3s9;s1s10;s4s11;s5;s5s6s7;s6s13;s13;s15;s16;s7;s7;s17s18;s8;s9;s10;s11;s12;s12;s2;s3;s16;s17;s4;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3885104 0.2578984 0.1849272 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= 69133 LenC2= 12163 LenP2D= 38956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.28D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1008.38090870880 -1008.33867366454 0.042235044251 -1008.65441988328 -0.315746218735 -1008.69754263532 -0.043122752038 -1008.73068378201 -0.033141146695 -1008.73458258399 -0.003898801975 -1008.73478120191 -0.000198617928 -1008.73481916667 -0.000037964758 -1008.73482272570 -0.000003559023 -1008.73492387615 -0.000101150451 -1008.73492443715 -0.000000561005 -1008.73492439497 0.000000042180 -1008.73492454550 -0.000000150526 -1008.73492455632 -0.000000010817 -1008.73492455680 -0.000000000481 -1008.73492455690 -0.000000000107 -1008.73492455692 -0.000000000018 -1008.73492456 17 1.004076809466e+03 -5.942788874778e+03 2.136698127252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409893. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.71D+02 1.54D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.29D+02 2.37D+00. 120 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 5.99D-01 7.32D-02. 120 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.01D-04 1.17D-03. 78 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 4.26D-08 1.33D-05. 7 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 6.41D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.66D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 567 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.305 8.869 235.384 2.904 8.121 121.356 357.758 20.081 439.647 13.382 25.820 193.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4072.200S 2018-03-14T10:36:20.000+01:00 -18.78876 -18.78669 -18.78483 -18.75973 -14.05658 -14.03057 -13.98254 -10.00604 -9.99374 -9.97696 -9.96926 -9.96489 -9.95065 -9.94301 -9.92837 -9.92543 -9.92235 -9.90556 -9.90075 -9.89909 -9.89866 -0.97918 -0.95395 -0.94858 -0.93936 -0.92490 -0.86133 -0.81915 -0.76207 -0.72071 -0.70619 -0.67596 -0.66942 -0.65317 -0.63149 -0.61304 -0.58109 -0.55662 -0.54117 -0.53612 -0.51635 -0.50037 -0.48370 -0.47820 -0.46362 -0.45697 -0.44979 -0.44110 -0.42681 -0.42504 -0.40520 -0.39961 -0.39322 -0.38759 -0.38428 -0.38228 -0.37797 -0.36251 -0.35698 -0.35552 -0.34864 -0.33947 -0.31963 -0.31917 -0.31528 -0.30821 -0.30181 -0.29696 -0.28055 -0.26881 -0.25614 -0.24472 -0.23588 -0.22903 -0.22334 -0.21808 -0.19989 -0.17806 -0.04477 -0.02344 0.00476 0.00971 0.01559 0.03685 0.05712 0.07439 0.07815 0.08155 0.09462 0.10105 0.10292 0.10714 0.11190 0.11728 0.12330 0.12696 0.13292 0.13805 0.14158 0.14738 0.15039 0.15305 0.15801 0.16807 0.16919 0.17557 0.17780 0.18364 0.18881 0.19446 0.20183 0.20859 0.21313 0.22017 0.22783 0.23734 0.24381 0.24808 0.26178 0.26683 0.27557 0.27974 0.28319 0.29124 0.29721 0.30311 0.31049 0.31845 0.32993 0.33420 0.33774 0.34020 0.34889 0.35371 0.35896 0.36106 0.37060 0.37640 0.37865 0.38668 0.39295 0.39733 0.40035 0.41543 0.41763 0.42630 0.43598 0.43905 0.44325 0.45138 0.45488 0.46767 0.47678 0.49147 0.49821 0.51673 0.51996 0.53658 0.54818 0.57465 0.59521 0.60789 0.61488 0.62150 0.62751 0.63196 0.64968 0.65662 0.66461 0.69050 0.70001 0.71286 0.73681 0.74031 0.75123 0.76192 0.78313 0.79660 0.80139 0.82846 0.83959 0.85023 0.85420 0.86643 0.89019 0.89744 0.91524 0.92187 0.93472 0.94660 0.95637 0.96786 0.97717 0.98938 0.99911 1.01990 1.03501 1.05033 1.05603 1.06980 1.08134 1.08785 1.10505 1.11256 1.12699 1.13228 1.13659 1.15468 1.17084 1.18586 1.20201 1.24294 1.26457 1.27118 1.27996 1.29383 1.37187 1.41655 1.47021 1.50367 1.51625 1.53636 1.58295 1.64481 1.67336 1.78901 1.80019 22.32998 22.41525 22.48104 22.52000 22.54809 22.55521 22.57582 22.58920 22.59098 22.61106 22.65333 22.66806 22.69302 22.79094 31.51620 31.55481 31.59197 41.47398 41.48385 41.53004 41.54806 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N 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 -0.289367 -0.450530 -0.455833 -0.431518 -0.222412 -0.073872 -0.169818 -0.166525 -0.187783 -0.139325 -0.079322 -0.366632 0.285284 0.202409 -0.006657 -0.339596 -0.340353 -0.282324 -0.617388 -0.655544 -0.228836 0.283481 0.277207 0.285917 0.245696 0.214372 0.227671 0.349131 0.357817 0.287881 0.248571 0.352230 0.223704 0.210804 0.230877 0.250700 0.292596 0.224217 0.227953 0.225118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N C C C C C C C C C C C C C C -0.289367 -0.101399 -0.098016 -0.079289 -0.222412 -0.073872 -0.169818 0.116956 0.089424 0.146592 0.166374 0.075411 0.285284 0.202409 -0.006657 -0.051715 -0.091782 -0.058620 0.074993 0.089222 -0.003718 0.00000 3.22204201e-02 3.06485674e-01 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