Gaussian 09 GINC-KIMIK2034 CBGUSER 000097002 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.14489999999984 0 1 AuxInfo=1/0/N:16,13,12,10,20,18,19,21,14,11,17,15,7,9,8,1,2,5,6,3,4/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s7s10;s10;s12;s7;s1s2s11;s13;s8s14;s14;s17;s18;s9s19s20;s10;s10;s11;s12;s12;s13;s13;s7;s16;s16;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2180.inp" -scrdir="/scratch/" chk=000097002.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000097002 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 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 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 16 17 18 18 19 19 20 20 15 36 15 8 8 9 9 11 14 29 17 21 11 12 22 23 15 24 13 25 26 16 27 28 17 18 30 31 32 19 20 33 21 34 21 35 1.3579 0.981 1.2246 1.2532 1.2534 1.2548 1.2548 1.4501 1.3822 1.0116 1.4231 1.42 1.5314 1.5316 1.0978 1.0984 1.5161 1.0961 1.5294 1.0962 1.0968 1.5204 1.0962 1.0962 1.411 1.41 1.0947 1.0944 1.0947 1.3949 1.3948 1.0856 1.3949 1.0876 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 11 11 14 3 3 4 5 5 6 11 11 11 12 12 22 7 7 7 10 10 15 10 10 10 13 13 25 12 12 12 16 16 27 7 7 17 1 1 2 13 13 13 30 30 31 8 8 14 14 14 20 17 17 21 18 18 21 9 9 19 1 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 18 18 18 19 19 19 20 20 20 21 21 21 36 14 29 29 4 17 17 6 21 21 12 22 23 22 23 23 10 15 24 15 24 24 13 25 26 25 26 26 16 27 28 27 28 28 17 18 18 2 11 11 30 31 32 31 32 32 14 19 19 20 33 33 21 34 34 21 35 35 19 20 20 111.8752 123.4992 116.9472 118.8452 122.2732 118.8724 118.8543 122.0327 118.9837 118.9836 113.036 108.9696 109.9214 109.2912 109.3214 106.0606 108.8254 107.591 111.263 111.6788 107.5863 109.9232 111.2544 110.2224 109.5585 109.0224 109.5485 107.1415 111.4859 109.8628 109.8541 109.0602 109.2289 107.2481 122.1781 119.9952 117.8268 122.768 112.4198 124.8057 110.9877 110.26 111.0132 108.0914 108.3078 108.0747 120.0741 118.8483 121.0775 121.0998 122.5466 116.3528 119.9954 120.2609 119.7437 120.002 118.0132 121.9848 120.0604 119.9411 119.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 14 14 14 29 29 29 11 11 29 29 3 3 4 4 5 5 6 6 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 7 7 10 10 24 24 10 10 10 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 7 7 18 18 7 7 17 17 8 8 14 14 14 14 33 33 17 17 34 34 18 18 35 35 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 11 11 11 11 11 11 14 14 14 14 17 17 17 17 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 11 10 15 24 10 15 24 17 18 17 18 14 19 14 19 19 20 19 20 7 15 24 7 15 24 7 15 24 13 25 26 13 25 26 13 25 26 1 2 1 2 1 2 16 27 28 16 27 28 16 27 28 30 31 32 30 31 32 30 31 32 8 19 8 19 20 33 20 33 21 34 21 34 21 35 21 35 9 20 9 20 9 19 9 19 0.377 179.4894 160.6463 -78.1881 42.2738 -29.1287 92.0369 -147.5012 179.9971 -0.0042 9.9468 -170.0545 -179.9104 -0.0086 0.0778 179.9796 -179.9899 -0.0086 0.0013 179.9825 -62.4819 178.8897 58.1811 175.7977 57.1693 -63.5393 59.9656 -58.6628 -179.3714 -178.6643 60.2725 -57.3859 -57.125 -178.1883 64.1533 58.554 -62.5092 179.8324 147.5906 -33.3185 -93.0483 86.0426 26.287 -154.6221 -178.5191 -57.4982 60.2532 -56.7553 64.2656 -177.983 60.1967 -178.7824 -61.0311 -60.1431 -179.8877 60.3722 178.3687 58.6241 -61.116 61.4479 -58.2966 -178.0367 -0.1003 -179.9999 179.901 0.0014 179.9984 0.338 -0.0028 -179.6633 -179.9018 0.0839 -0.001 179.9847 0.0038 -179.9165 179.6844 -0.2359 179.9832 0.002 -0.0026 -179.9838 -179.9846 -0.0034 -0.0675 179.9137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 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 36 36 36 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= 63321 LenC2= 10408 LenP2D= 33103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.91D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00299 0.00372 0.00383 0.00441 0.00496 0.01300 0.01416 0.01463 0.01836 0.01856 0.01929 0.01999 0.02026 0.02101 0.02155 0.02157 0.02170 0.02219 0.03550 0.03586 0.03598 0.03835 0.04456 0.04797 0.04846 0.04873 0.04882 0.05523 0.05572 0.05595 0.06336 0.08259 0.08370 0.08404 0.09676 0.09844 0.12123 0.12194 0.12226 0.13647 0.15758 0.15995 0.16000 0.16002 0.16012 0.16087 0.16123 0.17146 0.18578 0.21704 0.21934 0.22049 0.22172 0.22357 0.22771 0.24060 0.24516 0.24950 0.24991 0.25002 0.25039 0.25212 0.25419 0.27965 0.29210 0.29552 0.29852 0.30455 0.31243 0.33905 0.33925 0.34046 0.34074 0.34104 0.34125 0.34207 0.34277 0.34290 0.34385 0.35108 0.35157 0.35335 0.37511 0.39159 0.40061 0.41494 0.42257 0.44332 0.45247 0.45672 0.46324 0.47057 0.50551 0.51161 0.52283 0.73535 0.75253 0.81371 0.81752 0.91377 0.92192 RFO step: Lambda=-1.02002287D-07. 1 2 3 0.00203829 0.00000216 0.00000000 0.00000150 0.00000007 0.00000007 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 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 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 2.64787 1.88159 2.35199 2.43156 2.48223 2.44696 2.44197 2.76224 2.58457 1.95435 2.76881 2.78214 2.94047 2.92111 2.08930 2.09498 2.91185 2.09221 2.92192 2.09392 2.09664 2.91682 2.09534 2.09566 2.74124 2.71933 2.09043 2.08797 2.08992 2.66462 2.62973 2.06528 2.64483 2.06539 2.68648 2.06585 1.91914 2.18457 2.09483 2.00221 2.12996 2.08176 2.07145 2.16687 2.05264 2.06368 1.97749 1.88103 1.90090 1.90878 1.92320 1.86890 1.91862 1.94267 1.93046 1.90477 1.88844 1.87756 1.95450 1.92754 1.90948 1.90273 1.90827 1.85877 1.96490 1.90642 1.90797 1.91087 1.91328 1.85729 2.13106 2.11856 2.03351 2.15189 1.91336 2.21754 1.93968 1.94190 1.93793 1.88086 1.88016 1.88060 2.12979 2.03127 2.12213 2.12746 2.08120 2.07451 2.08145 2.09281 2.10892 2.08732 2.11980 2.07606 2.08337 2.08533 2.11448 -0.03699 3.07627 2.93702 -1.23358 0.85268 -0.26816 1.84442 -2.35250 3.13480 -0.01772 0.05381 -3.09871 -3.13965 0.00288 0.00630 -3.13436 -3.14017 -0.00013 0.00261 -3.14054 -1.12612 3.02187 0.98370 3.04268 0.90748 -1.13069 1.02086 -1.11434 3.13068 -3.11491 1.04418 -0.99634 -1.01623 -3.14033 1.10234 1.03365 -1.09046 -3.13097 2.70981 -0.46145 -1.45270 1.65922 0.59236 -2.57890 -3.13753 -1.01090 1.01486 -0.99925 1.12738 -3.13005 1.02639 -3.13017 -1.10441 -1.04414 -3.14022 1.04839 3.11494 1.01886 -1.07571 1.08365 -1.01243 -3.10700 -0.00629 3.13432 -3.13746 0.00315 -3.13029 0.01852 0.00096 -3.13341 3.13534 -0.00404 -0.00533 3.13848 -0.00280 -3.13987 3.13159 -0.00547 -3.13975 0.00342 -0.00039 -3.14040 -3.13942 0.00059 -0.00224 3.13777 0.00011 0.00000 -0.00006 -0.00009 0.00015 -0.00003 -0.00005 0.00000 0.00001 0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00001 -0.00010 -0.00015 0.00011 -0.00006 -0.00012 -0.00016 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0.00002 -0.00108 -0.00115 -0.00112 -0.00112 -0.00119 -0.00116 -0.00107 -0.00115 -0.00111 0.00224 0.00246 0.00242 0.00264 0.00232 0.00254 -0.00059 -0.00064 -0.00062 -0.00062 -0.00067 -0.00065 -0.00055 -0.00060 -0.00058 -0.00003 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00005 0.00002 0.00003 0.00000 0.00004 0.00030 0.00006 0.00032 -0.00003 -0.00004 -0.00001 -0.00001 -0.00011 0.00009 -0.00037 -0.00017 -0.00012 -0.00005 -0.00011 -0.00004 0.00018 0.00010 -0.00002 -0.00009 0.00009 0.00001 -0.00002 -0.00005 0.00019 -0.00001 -0.00001 0.00005 -0.00008 -0.00001 -0.00012 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00003 0.00000 0.00000 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00004 -0.00004 -0.00017 0.00020 -0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00002 -0.00006 0.00002 0.00005 0.00000 -0.00002 0.00010 -0.00006 -0.00007 -0.00002 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-0.00157 -0.00151 -0.00048 -0.00057 -0.00050 -0.00058 0.00020 0.00003 0.00018 0.00009 -0.00008 0.00007 0.00011 -0.00007 0.00008 -0.00102 -0.00106 -0.00105 -0.00102 -0.00105 -0.00105 -0.00098 -0.00102 -0.00102 0.00371 0.00393 0.00402 0.00424 0.00386 0.00408 -0.00060 -0.00064 -0.00061 -0.00065 -0.00069 -0.00066 -0.00056 -0.00060 -0.00057 -0.00011 -0.00012 -0.00011 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 0.00026 0.00019 0.00015 0.00009 -0.00016 0.00009 -0.00006 0.00020 -0.00010 -0.00007 -0.00004 0.00000 -0.00002 0.00005 -0.00027 -0.00020 -0.00012 -0.00004 -0.00016 -0.00008 0.00016 0.00007 0.00009 0.00000 2.64826 1.88159 2.35186 2.43136 2.48253 2.44690 2.44184 2.76213 2.58462 1.95444 2.76862 2.78219 2.94050 2.92104 2.08929 2.09503 2.91188 2.09217 2.92192 2.09390 2.09664 2.91684 2.09534 2.09566 2.74119 2.71937 2.09043 2.08797 2.08992 2.66480 2.62970 2.06526 2.64477 2.06538 2.68650 2.06586 1.91891 2.18467 2.09493 2.00199 2.12980 2.08201 2.07136 2.16690 2.05261 2.06368 1.97744 1.88098 1.90095 1.90892 1.92312 1.86889 1.91876 1.94259 1.93046 1.90505 1.88826 1.87739 1.95447 1.92747 1.90947 1.90282 1.90827 1.85881 1.96488 1.90641 1.90800 1.91084 1.91327 1.85730 2.13103 2.11852 2.03359 2.15182 1.91319 2.21778 1.93970 1.94191 1.93792 1.88086 1.88017 1.88059 2.12992 2.03127 2.12199 2.12746 2.08125 2.07445 2.08154 2.09272 2.10892 2.08731 2.11982 2.07605 2.08340 2.08532 2.11447 -0.03669 3.07680 2.93487 -1.23534 0.85067 -0.27064 1.84233 -2.35485 3.13557 -0.01683 0.05489 -3.09752 -3.14123 0.00136 0.00473 -3.13587 -3.14065 -0.00070 0.00211 -3.14112 -1.12592 3.02190 0.98387 3.04277 0.90740 -1.13062 1.02097 -1.11440 3.13076 -3.11592 1.04312 -0.99739 -1.01724 -3.14138 1.10129 1.03266 -1.09148 -3.13199 2.71352 -0.45752 -1.44868 1.66346 0.59623 -2.57481 -3.13813 -1.01154 1.01425 -0.99990 1.12669 -3.13071 1.02582 -3.13077 -1.10498 -1.04426 -3.14035 1.04828 3.11485 1.01876 -1.07579 1.08357 -1.01252 -3.10708 -0.00603 3.13452 -3.13731 0.00324 -3.13046 0.01861 0.00090 -3.13322 3.13524 -0.00411 -0.00537 3.13847 -0.00282 -3.13982 3.13133 -0.00568 -3.13988 0.00338 -0.00055 -3.14048 -3.13926 0.00066 -0.00215 3.13778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000019 0.009379 0.002039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.790531e-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 1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 16 17 18 18 19 19 20 20 15 36 15 8 8 9 9 11 14 29 17 21 11 12 22 23 15 24 13 25 26 16 27 28 17 18 30 31 32 19 20 33 21 34 21 35 1.4012 0.9957 1.2446 1.2867 1.3135 1.2949 1.2922 1.4617 1.3677 1.0342 1.4652 1.4722 1.556 1.5458 1.1056 1.1086 1.5409 1.1072 1.5462 1.1081 1.1095 1.5435 1.1088 1.109 1.4506 1.439 1.1062 1.1049 1.1059 1.4101 1.3916 1.0929 1.3996 1.093 1.4216 1.0932 -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 = -0.0001|-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 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 15 11 11 14 3 3 4 5 5 6 11 11 11 12 12 22 7 7 7 10 10 15 10 10 10 13 13 25 12 12 12 16 16 27 7 7 17 1 1 2 13 13 13 30 30 31 8 8 14 14 14 20 17 17 21 18 18 21 9 9 19 1 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 18 18 18 19 19 19 20 20 20 21 21 21 36 14 29 29 4 17 17 6 21 21 12 22 23 22 23 23 10 15 24 15 24 24 13 25 26 25 26 26 16 27 28 27 28 28 17 18 18 2 11 11 30 31 32 31 32 32 14 19 19 20 33 33 21 34 34 21 35 35 19 20 20 109.9588 125.1668 120.0247 114.7183 122.0378 119.2763 118.6854 124.1524 117.6076 118.24 113.3018 107.7751 108.9137 109.3651 110.191 107.0802 109.9288 111.3069 110.6074 109.1352 108.1996 107.5762 111.9848 110.4397 109.4054 109.0187 109.3357 106.4999 112.5804 109.2296 109.3184 109.4847 109.6227 106.4149 122.1008 121.3847 116.5117 123.2939 109.6275 127.0559 111.1357 111.2629 111.0353 107.7655 107.7254 107.7505 122.0277 116.3829 121.5893 121.8942 119.2441 118.8605 119.2585 119.9091 120.8322 119.5945 121.4555 118.9495 119.3681 119.4808 121.151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 14 14 14 29 29 29 11 11 29 29 3 3 4 4 5 5 6 6 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 7 7 10 10 24 24 10 10 10 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 7 7 18 18 7 7 17 17 8 8 14 14 14 14 33 33 17 17 34 34 18 18 35 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 11 11 11 11 11 11 14 14 14 14 17 17 17 17 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 11 10 15 24 10 15 24 17 18 17 18 14 19 14 19 19 20 19 20 7 15 24 7 15 24 7 15 24 13 25 26 13 25 26 13 25 26 1 2 1 2 1 2 16 27 28 16 27 28 16 27 28 30 31 32 30 31 32 30 31 32 8 19 8 19 20 33 20 33 21 34 21 34 21 35 21 35 9 20 9 20 9 19 9 -2.1195 176.2574 168.2788 -70.6791 48.855 -15.3644 105.6777 -134.7882 179.6108 -1.0151 3.0831 -177.5428 -179.8885 0.1649 0.3609 -179.5858 -179.9182 -0.0072 0.1495 -179.9395 -64.522 173.1401 56.3618 174.3327 51.9948 -64.7836 58.4911 -63.8468 179.3749 -178.471 59.8269 -57.0859 -58.2255 -179.9277 63.1596 59.2236 -62.4785 -179.3913 155.2607 -26.4393 -83.2337 95.0663 33.94 -147.76 -179.7672 -57.9202 58.147 -57.2529 64.5941 -179.3387 58.8076 -179.3454 -63.2782 -59.825 -179.9216 60.0684 178.4727 58.3761 -61.6339 62.0886 -58.008 -178.018 -0.3604 179.5835 -179.7633 0.1806 -179.3526 1.0613 0.0549 -179.5313 179.6417 -0.2317 -0.3052 179.8214 -0.1605 -179.9013 179.4272 -0.3136 -179.8945 0.1961 -0.0224 -179.9318 -179.8755 0.0338 -0.1282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.14489999999984 AuxInfo=1/0/N:16,13,12,10,20,18,19,21,14,11,17,15,7,9,8,1,2,5,6,3,4/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s7s10;s10;s12;s7;s1s2s11;s13;s8s14;s14;s17;s18;s9s19s20;s10;s10;s11;s12;s12;s13;s13;s7;s16;s16;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268000 0.000000 7.414806 5.947036 0.000000 5.874052 4.409865 2.195185 0.000000 7.475785 7.393515 6.196697 7.024743 0.000000 8.352170 7.717628 4.793809 6.212054 2.195308 0.000000 3.539591 2.763934 4.113333 2.487501 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6.900277 1.780845 0.000000 2.459203 3.281123 6.208090 4.641564 6.867165 7.499090 2.121694 4.951043 6.523830 2.173278 1.107150 2.790001 4.220958 2.786444 2.151845 5.248548 4.178446 2.816221 5.178908 4.139882 5.151969 2.507149 3.086257 0.000000 5.060623 4.999328 5.394687 3.394812 8.591214 8.433979 2.743008 4.301574 7.848033 2.193976 2.849993 1.108054 2.176050 3.823267 4.289161 2.786262 4.481121 4.821101 5.782533 6.031788 6.433740 3.101454 2.554065 3.143989 0.000000 4.461458 5.224039 6.801857 4.936972 8.787541 9.061170 3.416002 5.640150 8.277517 2.181756 2.812961 1.109493 2.181231 4.411574 4.186127 2.804097 5.418962 4.940656 6.587222 6.180962 6.901612 2.529910 3.103498 2.554958 1.776816 0.000000 5.785990 5.789720 7.257925 5.035806 10.896804 10.748775 4.608173 6.228310 10.162630 2.785170 4.249002 2.179344 1.108804 5.919144 5.214451 2.180278 6.626492 6.908209 8.012322 8.228456 8.708708 3.107587 2.574339 4.756235 2.533106 3.094642 0.000000 5.287266 6.001844 8.358589 6.184037 11.058097 11.251562 5.045817 7.220875 10.502896 2.788437 4.235832 2.180623 1.108976 6.321979 5.146264 2.182188 7.298156 7.000154 8.615431 8.345498 9.065326 2.555078 3.134287 4.398384 3.091435 2.531074 1.776018 0.000000 4.412404 3.375742 3.770518 1.785151 7.040737 6.752497 1.034197 2.514433 6.202258 2.591057 2.172328 2.968890 4.193696 2.030539 3.162968 5.129821 2.587895 3.346334 3.991137 4.503848 4.750371 3.655125 2.485114 2.965588 2.415779 3.593145 4.133003 4.921331 0.000000 6.889042 7.594998 8.259992 6.411930 11.049163 11.081856 5.717090 7.295260 10.449809 4.273701 5.320183 2.837928 2.199425 6.724515 6.647358 1.106208 7.447422 7.419461 8.623913 8.581550 9.122488 4.458885 4.816461 5.173592 3.147151 2.618871 3.108053 2.550498 5.551790 0.000000 7.622411 8.052157 8.748451 6.753772 12.278099 12.133997 6.451116 7.841357 11.577395 4.757720 6.095020 3.532664 2.200045 7.612433 7.275551 1.104904 8.246798 8.497076 9.532446 9.731329 10.194364 4.910497 4.931350 6.231484 3.803412 3.817492 2.525673 2.525562 6.059444 1.786164 0.000000 7.280072 7.426344 7.140680 5.308487 10.890801 10.572317 5.334165 6.311407 10.109829 4.270732 5.331272 2.838183 2.197950 6.347646 6.699876 1.105936 6.789814 7.334962 8.021587 8.470380 8.769857 4.797016 4.468276 5.484295 2.600628 3.172558 2.543722 3.108274 4.863876 1.786541 1.785774 0.000000 3.126903 3.342049 5.820735 4.991141 4.805483 5.764528 2.693777 4.728745 4.642613 4.144769 2.616058 4.854041 6.355960 2.191298 2.741207 7.314645 3.454943 1.092900 3.925653 2.144561 3.417774 4.545641 4.758140 2.240707 4.878646 4.644049 6.777227 6.619933 3.712934 7.223510 8.344835 7.370893 0.000000 7.609231 6.344399 2.360837 3.940822 3.987697 2.453457 4.635326 2.631585 2.703812 7.077296 5.973998 7.242580 8.591035 3.483729 6.503270 9.105976 2.172491 3.925853 1.092956 3.450855 2.172877 8.036123 7.138979 6.197345 6.455912 7.417724 8.652472 9.395178 4.696179 9.281438 10.118816 8.528297 5.018589 0.000000 5.418222 5.289066 6.066022 6.166513 2.425234 3.978345 4.617011 5.379911 2.694982 6.539841 5.010268 7.076588 8.618367 3.471642 5.052635 9.401119 3.916937 2.172404 3.434488 1.093198 2.172693 7.024726 7.069302 4.645463 6.874326 6.802094 9.034989 8.987794 5.476990 9.241457 10.478831 9.290862 2.489710 4.337139 0.000000 0.995695 2.426801 8.321489 6.796868 8.102475 9.110753 4.412931 7.106763 8.029532 3.955248 3.285525 5.352660 6.303379 4.937454 1.976664 7.705381 6.282436 4.588338 7.108253 5.653575 6.832353 3.535093 4.281042 3.432122 5.964933 5.426545 6.512022 6.041559 5.135423 7.800399 8.440086 8.170792 3.740736 8.135592 5.806692 0.000000 0.4242724 0.1557524 0.1306596 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= 228 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 63321 LenC2= 10306 LenP2D= 32680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.16D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1079.73978323991 -1079.85627489348 -0.116491653571 -1077.39331285624 2.462962037238 -1080.00114561388 -2.607832757637 -1079.57178457973 0.429361034146 -1080.36416489498 -0.792380315251 -1080.38784763719 -0.023682742212 -1080.39592521467 -0.008077577474 -1080.40216063211 -0.006235417446 -1080.40346376715 -0.001303135039 -1080.40356323488 -0.000099467723 -1080.40357745870 -0.000014223829 -1080.40360016390 -0.000022705196 -1080.40363068033 -0.000030516424 -1080.40363562687 -0.000004946547 -1080.40349741132 0.000138215549 -1080.40349727585 0.000000135468 -1080.40349750484 -0.000000228981 -1080.40349767516 -0.000000170322 -1080.40349780577 -0.000000130607 -1080.40349781427 -0.000000008502 -1080.40349781463 -0.000000000362 -1080.40349781470 -0.000000000073 -1080.40349781472 -0.000000000017 -1080.40349781476 -0.000000000036 -1080.40349781 25 1.077171933389e+03 -5.921325629902e+03 2.066621976361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93349892e+00 1.69804971e+00 -8.57285949e-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 8 8 8 8 8 8 7 7 7 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 -0.005689629 0.016633154 -0.025185743 0.008303752 -0.005251925 0.036895106 0.032259719 -0.035670453 0.011796242 -0.060834655 -0.008489515 0.016772029 0.011762405 0.045358613 -0.026107826 0.024768856 -0.043173406 0.017861716 0.013145845 0.010543082 -0.015615738 0.025508758 0.005938063 -0.007238977 -0.000482604 -0.002946620 0.001922175 -0.006144041 0.001495984 0.001462646 0.002960098 -0.002050298 -0.002668291 -0.001587611 0.002927584 0.004034582 0.002550797 0.000062218 -0.001434404 -0.039296771 0.007776243 0.005203837 -0.006122250 -0.004987895 -0.012463892 -0.004311360 -0.003119980 -0.001590277 0.012745579 0.007428103 -0.005614940 0.016916780 0.010818169 -0.010186039 0.009208947 -0.006854118 0.002058342 -0.018633805 0.015974146 -0.005596457 -0.019518741 -0.007659301 0.007424780 -0.002779757 0.005000135 -0.001613472 -0.000277190 -0.001754210 0.006963788 0.002052719 0.002939379 -0.004334515 0.004672849 -0.005035635 0.000497555 0.002092580 0.001808763 -0.007472585 -0.001748636 -0.000695573 0.007729428 -0.004764658 0.006604118 -0.000167835 0.001430296 -0.012327777 0.004986995 0.001486259 0.000883607 -0.007125778 -0.006210397 -0.003927537 -0.001605221 0.003911371 -0.005874069 0.000662633 -0.005747695 0.001650026 0.001014692 0.001427462 -0.003361100 0.001516305 0.006453714 0.000990176 -0.001526135 0.000491013 0.008347850 0.008745274 0.060834655 0.013878374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1080.42709800995 -1080.42757159478 -0.000473584833 -1080.42757239570 -0.000000800921 -1080.42756667773 0.000005717970 -1080.42757386758 -0.000007189848 -1080.42743049127 0.000143376317 -1080.42743053696 -0.000000045696 -1080.42743032658 0.000000210384 -1080.42743066718 -0.000000340605 -1080.42743076832 -0.000000101136 -1080.42743077539 -0.000000007067 -1080.42743077541 -0.000000000027 -1080.42743077567 -0.000000000260 -1080.42743077570 -0.000000000032 -1080.42743078 14 1.075667714810e+03 -5.853854156329e+03 2.033937054936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.844370 -18.815868 -18.814747 -18.802520 -18.802419 -18.801441 -14.227780 -14.214912 -14.066144 -10.069593 -10.017186 -10.000343 -9.997380 -9.987608 -9.963397 -9.961551 -9.954851 -9.937516 -9.918108 -9.910405 -9.894791 -1.122862 -1.111666 -1.050532 -0.972727 -0.967383 -0.956312 -0.918213 -0.840781 -0.784483 -0.766131 -0.741501 -0.721061 -0.675573 -0.665009 -0.653742 -0.608286 -0.596881 -0.566782 -0.560319 -0.541638 -0.524896 -0.504221 -0.494215 -0.492563 -0.483981 -0.483193 -0.472339 -0.466732 -0.447363 -0.444336 -0.441300 -0.436512 -0.427813 -0.419252 -0.411219 -0.393068 -0.391619 -0.387394 -0.376413 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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 1.13237 0.85937 0.95423 0.88840 1.24779 1.00085 1.19611 0.49504 0.21464 0.42616 1.13256 0.85910 0.98143 0.84825 1.02211 1.29741 1.05020 0.34638 0.44452 0.21101 1.13276 0.85881 0.99260 0.93332 1.15537 1.05398 1.07642 0.32623 0.29288 0.36371 1.13272 0.85890 0.98261 0.94231 0.87078 1.30957 1.11799 0.18160 0.45056 0.41281 1.13276 0.85882 0.99110 0.92899 1.30628 0.96628 1.01294 0.42045 0.25385 0.34066 1.13277 0.85882 0.99179 0.92995 1.21504 1.00525 1.06456 0.36995 0.27202 0.36472 1.15911 0.83107 0.81869 0.76345 0.95761 1.03770 1.12401 0.08493 0.23656 0.38654 1.15965 0.83048 0.89124 0.65358 0.94359 0.98883 0.97783 0.07086 0.17306 0.28544 1.15965 0.83048 0.89338 0.64448 1.00095 0.94745 0.96385 0.17657 0.09769 0.26876 1.17429 0.81412 0.72233 0.66791 0.83592 0.90684 0.91734 0.10371 0.15701 0.17725 1.17431 0.81406 0.73103 0.60625 0.86422 0.82065 0.92833 0.05969 0.02744 0.11192 1.17430 0.81424 0.72446 0.61636 0.88392 0.88645 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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 O O O O O O N N N 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 -0.414971 -0.192973 -0.186083 -0.259847 -0.212131 -0.204864 -0.399668 0.025427 0.016737 -0.476707 -0.137908 -0.340675 -0.351610 0.359536 0.142912 -0.692841 0.237373 -0.274903 -0.502560 -0.420878 0.447355 0.236074 0.229678 0.266171 0.211649 0.194891 0.204061 0.197355 0.363524 0.210903 0.222650 0.217017 0.265238 0.336689 0.292909 0.390470 0.00000 -3.13619423e+00 1.64873972e+00 -9.28773624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9714 4.1907 -2.3607 9.3101 -144.4657 -123.8626 -129.8673 -2.8742 5.0219 5.3243 -11.7339 8.8692 2.8646 -2.8742 5.0219 5.3243 -223.1013 109.5121 3.2824 -21.2895 -0.4878 36.8779 15.4657 -0.2382 -3.9525 1.2403 -8623.5788 -2028.6076 -849.9804 -124.0803 45.7629 -183.3752 140.0626 -126.6400 -35.8545 -1633.5289 -1408.2440 -557.6469 72.0249 -103.7002 -27.5899 0 -1080.4274308 8.122E-9 4.258E-5 -8.7238325,6.5940685,2.129764,-2.1369036,3.7336596,3.9584878 C01 [X(C12H15N3O6)] -3.1361942 1.6487397 -0.9287736 @ -0.000043030 0.000092114 -0.000075549 -0.000020354 0.000012772 -0.000058303 -0.000082146 0.000043098 -0.000020126 -0.000144528 -0.000019929 0.000039344 -0.000013301 -0.000032538 0.000007770 -0.000029898 0.000038319 -0.000011647 -0.000011140 0.000040720 -0.000001341 0.000266105 0.000006899 -0.000035905 0.000058446 -0.000018643 -0.000002106 0.000003182 -0.000003634 -0.000023027 -0.000017784 -0.000005873 -0.000028386 0.000012191 -0.000001482 0.000001404 -0.000007367 0.000010915 0.000010829 0.000027730 -0.000022098 -0.000031424 0.000076689 -0.000103571 0.000123445 -0.000000388 0.000001635 -0.000000847 -0.000108459 -0.000077536 0.000046484 -0.000009639 0.000008409 0.000001226 0.000040122 0.000043462 -0.000016786 0.000004217 0.000001024 0.000001473 -0.000008913 -0.000021610 0.000006153 -0.000000268 0.000009356 -0.000001068 -0.000003357 0.000000515 0.000006446 0.000001481 0.000002737 0.000015270 0.000002405 0.000006288 0.000005059 -0.000002846 0.000000365 0.000000205 -0.000000717 0.000000898 0.000002428 -0.000001225 0.000001722 0.000001799 0.000009726 -0.000005454 0.000028181 -0.000002843 0.000000098 0.000002270 -0.000003669 0.000001304 0.000005092 -0.000001799 0.000000268 0.000004796 0.000009240 0.000000160 -0.000000974 -0.000003234 -0.000003132 -0.000000078 -0.000001688 -0.000001622 -0.000006609 0.000007058 -0.000005956 0.000004499 282.14489999999984 AuxInfo=1/0/N:16,13,12,10,20,18,19,21,14,11,17,15,7,9,8,1,2,5,6,3,4/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s7s10;s10;s12;s7;s1s2s11;s13;s8s14;s14;s17;s18;s9s19s20;s10;s10;s11;s12;s12;s13;s13;s7;s16;s16;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000097002 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H15N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.14489999999984 0 1 AuxInfo=1/0/N:16,13,12,10,20,18,19,21,14,11,17,15,7,9,8,1,2,5,6,3,4/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s7s10;s10;s12;s7;s1s2s11;s13;s8s14;s14;s17;s18;s9s19s20;s10;s10;s11;s12;s12;s13;s13;s7;s16;s16;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22343.inp" -scrdir="/scratch/" chk=000097002-Freq.chk nprocshared=8 mem=31GB #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 000097002 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 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 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000047 0.020447 0.008070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1663.8219565106 240 564 240 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 36 36 36 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 0 282.14489999999984 AuxInfo=1/0/N:16,13,12,10,20,18,19,21,14,11,17,15,7,9,8,1,2,5,6,3,4/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s7s10;s10;s12;s7;s1s2s11;s13;s8s14;s14;s17;s18;s9s19s20;s10;s10;s11;s12;s12;s13;s13;s7;s16;s16;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329599 0.000000 7.728491 6.228321 0.000000 6.136830 4.770298 2.274698 0.000000 7.763463 7.258338 6.265925 7.177757 0.000000 8.692176 7.705549 4.786656 6.312735 2.285894 0.000000 3.650509 2.895266 4.239746 2.618375 6.391397 6.413454 0.000000 6.479258 5.081294 1.286725 1.313542 6.063523 5.029574 2.955630 0.000000 7.620998 6.843403 5.014268 6.106017 1.294876 1.292233 5.693874 4.921391 0.000000 3.131172 3.354227 6.344662 4.247892 8.611134 8.848293 2.471509 5.089549 8.053811 0.000000 2.405856 2.496943 5.699559 3.943225 7.123365 7.519808 1.461716 4.414043 6.639316 1.556029 0.000000 4.447467 4.787354 6.342488 4.281520 9.009091 9.094142 3.054766 5.176756 8.386408 1.545783 2.591063 0.000000 5.487267 5.863679 7.420667 5.270348 10.546438 10.551027 4.471870 6.338536 9.893139 2.563151 3.962711 1.546212 0.000000 4.263901 3.417191 3.705893 2.866041 5.053604 5.071716 1.367694 2.550557 4.326235 3.784220 2.511990 4.254361 5.728867 0.000000 1.401190 1.244617 6.432663 4.825550 7.235534 7.836813 2.479472 5.191796 6.884822 2.523383 1.540886 3.921914 5.080998 3.184538 0.000000 6.835699 7.257306 7.855779 5.889804 11.184305 11.070624 5.465563 6.909251 10.495742 3.944183 5.161031 2.570219 1.543515 6.579559 6.439132 0.000000 5.667098 4.489543 2.376204 2.391606 4.792612 4.180861 2.466463 1.465189 3.770494 4.907851 3.841554 5.172219 6.551304 1.450599 4.501314 7.230768 0.000000 3.991381 3.630766 4.832943 4.297749 4.164556 4.805015 2.447704 3.825825 3.773143 4.464174 2.959260 5.040043 6.570674 1.439008 3.279080 7.441421 2.457346 0.000000 6.566503 5.442413 2.724656 3.639430 3.635083 2.771262 3.751192 2.443599 2.479392 6.211850 5.008964 6.466451 7.884545 2.497080 5.514895 8.493229 1.410059 2.832897 0.000000 5.174735 4.745763 5.008609 5.086508 2.773396 3.659517 3.721569 4.287909 2.499710 5.849074 4.350847 6.342441 7.881872 2.474539 4.556409 8.654914 2.824186 1.391593 2.457306 0.000000 6.351903 5.539821 4.124230 4.811840 2.368773 2.374394 4.221670 3.735665 1.472243 6.593407 5.200189 6.953893 8.457583 2.854016 5.526992 9.120827 2.424086 2.431370 1.399584 1.421623 0.000000 2.778211 3.599891 7.419952 5.339451 9.234796 9.675619 3.405419 6.154309 8.795484 1.105612 2.166562 2.178351 2.788353 4.637020 2.663413 4.229190 5.869944 5.080231 7.119056 6.464901 7.360270 0.000000 3.630886 3.218740 6.142546 3.945063 9.024362 9.069766 2.703214 4.941058 8.369762 1.108617 2.183708 2.191217 2.810339 4.056524 2.780638 4.247182 4.996339 4.937909 6.360824 6.297344 6.900277 1.780845 0.000000 2.459203 3.281123 6.208090 4.641564 6.867164 7.499090 2.121693 4.951042 6.523829 2.173278 1.107150 2.790002 4.220959 2.786444 2.151845 5.248549 4.178446 2.816221 5.178908 4.139882 5.151969 2.507150 3.086257 0.000000 5.060623 4.999328 5.394687 3.394812 8.591213 8.433979 2.743008 4.301575 7.848032 2.193975 2.849992 1.108054 2.176050 3.823266 4.289161 2.786263 4.481121 4.821101 5.782534 6.031788 6.433740 3.101454 2.554064 3.143989 0.000000 4.461458 5.224040 6.801857 4.936972 8.787541 9.061171 3.416002 5.640151 8.277517 2.181756 2.812962 1.109493 2.181231 4.411574 4.186127 2.804097 5.418963 4.940656 6.587223 6.180962 6.901613 2.529910 3.103498 2.554958 1.776816 0.000000 5.785990 5.789720 7.257925 5.035806 10.896804 10.748775 4.608173 6.228310 10.162629 2.785169 4.249002 2.179343 1.108803 5.919144 5.214451 2.180278 6.626492 6.908209 8.012322 8.228456 8.708708 3.107587 2.574339 4.756235 2.533106 3.094641 0.000000 5.287265 6.001844 8.358588 6.184037 11.058097 11.251562 5.045816 7.220875 10.502895 2.788436 4.235832 2.180622 1.108976 6.321979 5.146263 2.182188 7.298156 7.000154 8.615431 8.345497 9.065325 2.555077 3.134286 4.398384 3.091434 2.531073 1.776018 0.000000 4.412404 3.375743 3.770519 1.785152 7.040737 6.752498 1.034197 2.514434 6.202258 2.591056 2.172328 2.968889 4.193695 2.030539 3.162968 5.129820 2.587896 3.346333 3.991138 4.503848 4.750371 3.655125 2.485113 2.965587 2.415778 3.593144 4.133002 4.921330 0.000000 6.889042 7.594998 8.259992 6.411930 11.049163 11.081856 5.717090 7.295260 10.449808 4.273700 5.320183 2.837928 2.199425 6.724515 6.647358 1.106208 7.447422 7.419461 8.623914 8.581550 9.122489 4.458885 4.816461 5.173592 3.147151 2.618871 3.108053 2.550498 5.551790 0.000000 7.622411 8.052157 8.748450 6.753772 12.278100 12.133998 6.451116 7.841357 11.577395 4.757719 6.095020 3.532664 2.200045 7.612433 7.275551 1.104905 8.246799 8.497077 9.532446 9.731329 10.194365 4.910497 4.931349 6.231484 3.803413 3.817492 2.525673 2.525562 6.059444 1.786165 0.000000 7.280072 7.426344 7.140680 5.308487 10.890801 10.572317 5.334166 6.311408 10.109829 4.270731 5.331272 2.838183 2.197950 6.347646 6.699876 1.105936 6.789814 7.334962 8.021588 8.470379 8.769857 4.797016 4.468275 5.484296 2.600629 3.172559 2.543722 3.108274 4.863876 1.786541 1.785774 0.000000 3.126903 3.342050 5.820735 4.991141 4.805483 5.764528 2.693777 4.728745 4.642613 4.144769 2.616058 4.854042 6.355960 2.191299 2.741208 7.314645 3.454943 1.092900 3.925653 2.144561 3.417774 4.545641 4.758140 2.240706 4.878645 4.644049 6.777226 6.619933 3.712934 7.223510 8.344835 7.370893 0.000000 7.609231 6.344399 2.360837 3.940822 3.987697 2.453458 4.635326 2.631585 2.703812 7.077296 5.973998 7.242580 8.591035 3.483729 6.503271 9.105977 2.172491 3.925852 1.092956 3.450856 2.172877 8.036123 7.138978 6.197345 6.455912 7.417725 8.652472 9.395178 4.696180 9.281439 10.118817 8.528298 5.018589 0.000000 5.418222 5.289067 6.066023 6.166513 2.425234 3.978345 4.617010 5.379911 2.694981 6.539841 5.010267 7.076587 8.618367 3.471642 5.052636 9.401118 3.916937 2.172404 3.434488 1.093198 2.172693 7.024726 7.069302 4.645462 6.874326 6.802093 9.034988 8.987793 5.476990 9.241457 10.478831 9.290861 2.489709 4.337139 0.000000 0.995695 2.426802 8.321490 6.796869 8.102476 9.110753 4.412931 7.106764 8.029532 3.955248 3.285525 5.352660 6.303380 4.937454 1.976664 7.705381 6.282436 4.588339 7.108254 5.653576 6.832354 3.535094 4.281043 3.432122 5.964932 5.426545 6.512022 6.041558 5.135423 7.800399 8.440086 8.170792 3.740737 8.135592 5.806692 0.000000 C12H15N3O6 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 0 282.14489999999984 AuxInfo=1/0/N:16,13,12,10,20,18,19,21,14,11,17,15,7,9,8,1,2,5,6,3,4/E:(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s7s10;s10;s12;s7;s1s2s11;s13;s8s14;s14;s17;s18;s9s19s20;s10;s10;s11;s12;s12;s13;s13;s7;s16;s16;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4242724 0.1557524 0.1306596 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= 63321 LenC2= 10306 LenP2D= 32680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.16D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1079.73801158331 -1079.85729693842 -0.119285355110 -1076.61773542841 3.239561510005 -1079.94081738137 -3.323081952951 -1077.22257694551 2.718240435851 -1080.21854078537 -2.995963839857 -1079.97693029526 0.241610490109 -1080.31661537015 -0.339685074889 -1080.33695900787 -0.020343637716 -1080.36656147896 -0.029602471091 -1080.41613523810 -0.049573759140 -1080.42409147032 -0.007956232217 -1080.42736869755 -0.003277227233 -1080.42753975571 -0.000171058163 -1080.42755434231 -0.000014586594 -1080.42743895428 0.000115388030 -1080.42743410808 0.000004846197 -1080.42743929381 -0.000005185734 -1080.42743950610 -0.000000212286 -1080.42743956721 -0.000000061109 -1080.42743959277 -0.000000025560 -1080.42743960168 -0.000000008913 -1080.42743960264 -0.000000000965 -1080.42743960269 -0.000000000041 -1080.42743960270 -0.000000000016 -1080.42743960 25 1.075667643771e+03 -5.853854054378e+03 2.033937014494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391478. IVT= 195178 IEndB= 195178 NGot= 4160749568 MDV= 3742356731 LenX= 3742356731 LenY= 3742298690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207069. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 9.72D+02 2.46D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 8.10D+02 8.02D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.71D+00 1.29D-01. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.90D-03 4.41D-03. 81 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.69D-07 5.67D-05. 18 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 6.18D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.47D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 534 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.220 -1.320 195.304 -15.870 -27.497 122.369 582.549 -31.878 459.442 -45.499 -128.541 246.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2146.800S 2017-06-23T21:57:47.000+02:00 -18.84437 -18.81587 -18.81475 -18.80252 -18.80242 -18.80144 -14.22778 -14.21491 -14.06614 -10.06960 -10.01719 -10.00035 -9.99738 -9.98761 -9.96340 -9.96155 -9.95485 -9.93752 -9.91811 -9.91041 -9.89479 -1.12286 -1.11167 -1.05053 -0.97273 -0.96738 -0.95631 -0.91821 -0.84078 -0.78448 -0.76613 -0.74150 -0.72106 -0.67557 -0.66501 -0.65374 -0.60829 -0.59688 -0.56678 -0.56032 -0.54164 -0.52490 -0.50422 -0.49422 -0.49256 -0.48398 -0.48319 -0.47234 -0.46673 -0.44736 -0.44434 -0.44130 -0.43651 -0.42781 -0.41925 -0.41122 -0.39307 -0.39162 -0.38739 -0.37641 -0.36853 -0.36388 -0.34777 -0.33019 -0.32348 -0.31355 -0.31014 -0.30555 -0.29956 -0.28646 -0.28140 -0.27573 -0.26935 -0.26595 -0.26089 -0.25603 -0.24152 -0.23257 -0.15366 -0.13980 -0.08803 -0.07118 -0.05017 0.00573 0.02934 0.05037 0.05543 0.06453 0.06758 0.07501 0.08066 0.08855 0.09860 0.10545 0.11490 0.11919 0.12946 0.13371 0.13910 0.14008 0.14448 0.15062 0.15223 0.16230 0.16560 0.16754 0.17554 0.18012 0.19064 0.19192 0.20253 0.21224 0.21735 0.22692 0.23358 0.24001 0.24860 0.25218 0.25842 0.26506 0.27116 0.28149 0.28746 0.29624 0.29693 0.30732 0.30906 0.31639 0.32030 0.32860 0.33524 0.34371 0.35142 0.35394 0.36390 0.36643 0.37426 0.38101 0.38852 0.39542 0.40508 0.42922 0.43251 0.43735 0.44756 0.45706 0.46640 0.47040 0.48582 0.49029 0.50023 0.50750 0.52322 0.53905 0.54306 0.54786 0.55485 0.56863 0.57996 0.58853 0.60384 0.60918 0.63088 0.63354 0.64922 0.66349 0.66606 0.67194 0.68031 0.69013 0.71763 0.72352 0.73785 0.77233 0.79092 0.80428 0.81192 0.81801 0.83177 0.83499 0.85684 0.87602 0.88179 0.89657 0.92057 0.92442 0.93622 0.94484 0.96954 0.98226 0.98761 1.00484 1.03458 1.05286 1.06485 1.06859 1.08277 1.08455 1.11688 1.13434 1.14724 1.15777 1.17981 1.20143 1.25907 1.26298 1.30178 1.33080 1.34309 1.38575 1.42347 1.46168 1.50979 1.55132 1.57322 1.63154 1.70599 1.72704 1.76871 22.22301 22.38300 22.50819 22.52170 22.54286 22.55806 22.60142 22.61734 22.64187 22.65342 22.67376 22.73052 31.32322 31.35033 31.51853 41.43016 41.43940 41.44680 41.50890 41.53584 41.56267 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 O O O O O O N N N 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 -0.414983 -0.192975 -0.186082 -0.259845 -0.212133 -0.204868 -0.399657 0.025424 0.016723 -0.476612 -0.138065 -0.340674 -0.351648 0.359577 0.142959 -0.692806 0.237332 -0.274860 -0.502571 -0.420954 0.447436 0.236057 0.229663 0.266187 0.211645 0.194892 0.204072 0.197365 0.363524 0.210895 0.222645 0.217011 0.265233 0.336707 0.292916 0.390470 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 O O N N N C C C C C C C C C C C C -0.024513 -0.192975 -0.186082 -0.259845 -0.212133 -0.204868 -0.036133 0.025424 0.016723 -0.010892 0.128122 0.065862 0.049789 0.359577 0.142959 -0.042255 0.237332 -0.009627 -0.165864 -0.128038 0.447436 0.00000 -3.14071483e+00 1.70312353e+00 -8.07373655e-01 2.75219701e+02 -1.32030651e+00 1.95304203e+02 -1.58704071e+01 -2.74974909e+01 1.22368739e+02 -2.4713 0.0007 0.0008 0.0010 3.3423 5.9835 17.6860 24.6771 31.4304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5267 24.6106 31.4220 52.1900 57.9589 58.3701 74.9096 81.8441 96.2334 115.6484 142.9604 165.9667 169.8418 194.0951 221.1441 231.8309 259.8286 276.2459 321.3952 339.3671 343.4843 382.2320 405.0703 436.9620 440.6549 500.1226 508.1094 519.8770 590.8895 605.5093 627.0168 652.9992 658.8412 674.7212 701.4272 706.9606 727.8547 733.9157 754.5287 772.3234 783.3283 817.9297 833.2054 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