Gaussian 09 GINC-KIMIK2030 CBGUSER 000149295 EM64L-G09RevD.01 30-Jul-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 252.13879999999983 0 1 AuxInfo=1/0/N:19,18,17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,7.3,11.3,12.3,17.1,18.1/rA:35OOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s17;s18;s8;s9;s10;s10;s11;s12;s12;s2;s13;s7;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7167.inp" -scrdir="/scratch/" chk=000149295.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 000149295 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 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 17 17 18 18 19 19 19 9 11 8 27 12 30 14 16 9 13 14 14 16 29 10 11 20 10 21 22 23 12 24 25 26 15 28 16 17 18 31 19 32 33 34 35 1.4347 1.4407 1.426 0.9724 1.4184 0.9724 1.2328 1.2285 1.4337 1.3896 1.4107 1.3986 1.3872 1.0164 1.5113 1.5222 1.0941 1.5199 1.0965 1.0967 1.0945 1.5231 1.0957 1.0922 1.0951 1.3398 1.0774 1.4906 1.4403 1.3478 1.0845 1.4933 1.0866 1.0942 1.0943 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 12 9 9 13 14 14 16 2 2 2 10 10 11 1 1 1 6 6 10 8 8 8 9 9 22 1 1 1 8 8 12 3 3 3 11 11 25 6 6 15 4 4 6 13 13 16 5 5 7 15 15 18 17 17 19 18 18 18 33 33 34 1 2 3 6 6 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 11 27 30 13 14 14 16 29 29 10 11 20 11 20 20 6 10 21 10 21 21 9 22 23 22 23 23 8 12 24 12 24 24 11 25 26 25 26 26 15 28 28 6 7 7 16 17 17 7 15 15 18 31 31 19 32 32 33 34 35 34 35 35 109.2841 107.393 107.1151 119.8242 119.821 120.3547 127.049 116.4019 116.5492 109.6845 109.9002 107.5347 103.0888 113.3612 113.2191 109.3224 107.3425 107.0496 112.8264 110.02 110.0787 102.4925 109.6512 114.1819 111.0576 111.5323 107.8988 106.2563 107.9035 106.9376 112.9063 112.3306 110.1548 108.8487 108.9026 107.9806 112.9368 110.0065 108.0433 124.6294 115.2661 120.0683 123.8651 121.1074 115.0275 118.0784 121.8785 120.043 123.1353 122.0037 114.861 119.5711 119.1262 121.3023 124.1452 122.1179 113.6948 109.9759 109.9081 112.1215 108.3688 108.1917 108.1758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 27 27 27 30 30 30 13 13 13 14 14 14 9 9 14 14 9 9 13 13 16 16 29 29 14 14 29 29 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 1 1 1 6 6 6 21 21 21 1 1 1 8 8 8 24 24 24 6 6 28 28 13 13 17 17 13 13 16 16 15 15 31 31 17 17 17 32 32 32 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 9 9 9 11 11 11 8 8 8 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 19 6 10 21 8 12 24 10 11 20 11 25 26 1 10 21 1 10 21 15 28 15 28 4 7 4 7 4 6 4 6 5 15 5 15 9 22 23 9 22 23 9 22 23 1 12 24 1 12 24 1 12 24 8 22 23 8 22 23 8 22 23 3 25 26 3 25 26 3 25 26 16 17 16 17 5 7 5 7 18 31 18 31 19 32 19 32 33 34 35 33 34 35 -131.6723 -8.9771 109.1847 -12.7454 108.6048 -132.9124 63.6398 176.3018 -60.0498 179.7495 -56.7346 60.3519 32.9042 -86.4561 150.1907 -147.1076 93.5322 -29.821 179.9699 -2.2277 -0.0183 177.7841 0.0457 -179.9441 -179.9661 0.0441 179.9652 -0.0448 -0.0229 179.9672 179.9297 0.0163 -0.0822 -179.9956 83.6347 -158.3378 -37.134 -33.3869 84.6406 -154.1557 -156.1613 -38.1338 83.0699 -87.6605 154.2506 28.9446 29.2085 -88.8805 145.8136 152.0777 33.9888 -91.3172 26.8696 -90.1568 149.4488 147.3694 30.343 -90.0514 -89.3099 153.6637 33.2693 62.4107 -58.6647 -179.4622 179.5317 58.4563 -62.3411 -53.9934 -175.0689 64.1337 -0.0122 -179.9952 -177.7157 2.3013 -179.901 0.0135 0.0823 179.9968 30.0361 -149.7227 -149.9466 30.2946 179.9889 2.497 -0.2577 -177.7496 -119.5204 121.2535 0.8997 58.1599 -61.0662 178.5801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9644 LenP2D= 31358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.34D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00309 0.00510 0.00683 0.00847 0.01046 0.01352 0.01411 0.01508 0.01596 0.01667 0.01683 0.01788 0.01923 0.02071 0.02224 0.02668 0.02788 0.03271 0.03691 0.04325 0.04347 0.04695 0.05205 0.05423 0.05567 0.05837 0.06095 0.06122 0.06951 0.07095 0.07147 0.07178 0.07284 0.07883 0.08313 0.09089 0.11269 0.11849 0.13617 0.15204 0.15893 0.15948 0.16000 0.16012 0.16026 0.16056 0.16290 0.16339 0.16484 0.17645 0.18722 0.21262 0.21937 0.22275 0.22410 0.23271 0.24018 0.24118 0.25078 0.25220 0.25809 0.26933 0.29938 0.30089 0.30544 0.32117 0.32987 0.33259 0.34019 0.34106 0.34175 0.34295 0.34298 0.34324 0.34329 0.34349 0.34482 0.34676 0.35238 0.35448 0.36414 0.37694 0.38895 0.40233 0.40847 0.42103 0.42987 0.43306 0.44689 0.44942 0.46736 0.49811 0.52868 0.53002 0.55359 0.56313 0.88327 0.90945 RFO step: Lambda=-2.13964077D-07. 1 2 3 0.00135909 0.00000145 0.00000000 0.00000130 0.00000040 0.00000040 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 A62 A63 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 2.73892 2.81207 2.77299 1.87142 2.77451 1.87093 2.39384 2.39166 2.86161 2.62942 2.66411 2.64329 2.70053 1.93704 2.92942 2.91128 2.09807 2.93867 2.08234 2.08593 2.08071 2.90264 2.08077 2.10034 2.09959 2.61833 2.06734 2.78992 2.78172 2.57942 2.07588 2.85384 2.08137 2.09503 2.09412 2.08611 1.91247 1.90920 1.90922 2.12413 2.01841 2.13932 2.23428 2.02183 2.02707 1.97275 1.85087 1.92599 1.80501 1.94458 1.96012 1.90171 1.87392 1.89622 1.96135 1.86395 1.96536 1.82110 1.93351 1.97286 1.92307 1.93795 1.87589 1.82108 1.96150 1.84134 1.95944 1.94745 1.92752 1.87452 1.93107 1.93880 1.93834 1.88510 1.89580 2.14780 1.99341 2.14198 2.13825 2.16079 1.98410 2.06646 2.17326 2.04345 2.08581 2.20368 1.99369 2.21896 1.98217 2.08201 2.16432 2.09412 2.02457 1.94598 1.93845 1.94613 1.85747 1.88584 1.88641 -1.95899 0.16948 2.29958 -0.47539 1.65200 -2.52967 0.98200 2.94764 -1.20857 3.02504 -1.13996 0.96713 0.07734 -1.99726 2.12254 -3.01020 1.19839 -0.96500 -3.12366 0.01563 -0.03989 3.09940 -0.02841 3.12240 -3.11543 0.03538 -3.13846 -0.00622 0.00576 3.13801 3.12776 -0.01834 -0.01647 3.12061 1.51702 -2.69707 -0.59051 -0.47648 1.59262 -2.58400 -2.58565 -0.51655 1.59001 -1.49911 2.65533 0.48076 0.58048 -1.54826 2.56035 2.67908 0.55034 -1.62423 0.20194 -1.87427 2.33260 2.29277 0.21656 -1.85976 -1.88450 2.32248 0.24616 0.96444 -1.14919 3.05689 3.01110 0.89747 -1.17963 -1.08654 3.08301 1.00591 0.01173 -3.13631 -3.12737 0.00777 -3.13117 0.01529 0.01640 -3.12033 -0.04410 3.10811 3.09111 -0.03986 -3.13079 -0.01035 -0.00036 3.12008 -2.11720 2.09755 -0.00759 1.04478 -1.02366 -3.12880 0.00013 -0.00003 0.00007 0.00005 0.00005 0.00002 0.00007 0.00010 -0.00007 0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00006 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 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0.00006 -0.00003 -0.00004 0.00005 -0.00003 -0.00003 0.00008 -0.00012 0.00005 0.00007 -0.00016 0.00009 0.00006 -0.00007 -0.00008 -0.00001 0.00009 0.00002 0.00003 -0.00019 -0.00035 -0.00076 -0.00055 -0.00063 0.00087 0.00036 0.00064 0.00371 0.00374 0.00401 -0.00074 -0.00036 -0.00074 -0.00091 -0.00053 -0.00091 -0.00045 -0.00050 -0.00026 -0.00030 0.00029 0.00032 0.00012 0.00015 -0.00021 -0.00023 0.00018 0.00016 0.00078 0.00038 0.00039 -0.00001 -0.00202 -0.00254 -0.00243 -0.00152 -0.00204 -0.00193 -0.00182 -0.00234 -0.00223 0.00175 0.00161 0.00173 0.00141 0.00126 0.00138 0.00161 0.00146 0.00158 0.00108 0.00167 0.00155 0.00087 0.00145 0.00134 0.00144 0.00203 0.00192 0.00096 0.00080 0.00069 0.00087 0.00072 0.00061 0.00083 0.00068 0.00057 0.00041 -0.00009 0.00046 -0.00004 -0.00087 -0.00044 -0.00041 0.00003 0.00235 0.00177 0.00186 0.00128 0.00019 0.00019 0.00080 0.00081 -0.00063 -0.00061 -0.00053 -0.00063 -0.00061 -0.00053 2.73933 2.81193 2.77317 1.87149 2.77452 1.87096 2.39389 2.39171 2.86127 2.62957 2.66403 2.64338 2.70040 1.93706 2.92934 2.91136 2.09804 2.93879 2.08231 2.08602 2.08066 2.90275 2.08079 2.10037 2.09955 2.61832 2.06736 2.78992 2.78170 2.57942 2.07593 2.85381 2.08140 2.09503 2.09413 2.08610 1.91246 1.90920 1.90933 2.12402 2.01858 2.13926 2.23430 2.02160 2.02727 1.97264 1.85061 1.92609 1.80475 1.94475 1.96043 1.90170 1.87362 1.89603 1.96132 1.86436 1.96545 1.82098 1.93317 1.97320 1.92283 1.93820 1.87598 1.82080 1.96166 1.84147 1.95970 1.94739 1.92731 1.87414 1.93135 1.93877 1.93842 1.88505 1.89587 2.14775 1.99319 2.14224 2.13835 2.16065 1.98414 2.06653 2.17323 2.04341 2.08587 2.20365 1.99366 2.21904 1.98204 2.08206 2.16438 2.09396 2.02467 1.94604 1.93837 1.94605 1.85746 1.88592 1.88644 -1.95897 0.16929 2.29923 -0.47615 1.65145 -2.53030 0.98287 2.94801 -1.20793 3.02875 -1.13622 0.97114 0.07660 -1.99761 2.12181 -3.01111 1.19786 -0.96591 -3.12411 0.01514 -0.04016 3.09909 -0.02811 3.12272 -3.11531 0.03553 -3.13867 -0.00646 0.00595 3.13816 3.12855 -0.01796 -0.01608 3.12060 1.51500 -2.69961 -0.59294 -0.47799 1.59058 -2.58593 -2.58747 -0.51889 1.58778 -1.49736 2.65694 0.48249 0.58189 -1.54700 2.56174 2.68069 0.55180 -1.62265 0.20302 -1.87261 2.33415 2.29363 0.21801 -1.85842 -1.88305 2.32451 0.24808 0.96539 -1.14838 3.05758 3.01197 0.89819 -1.17903 -1.08571 3.08369 1.00647 0.01214 -3.13641 -3.12691 0.00773 -3.13204 0.01485 0.01599 -3.12031 -0.04175 3.10988 3.09297 -0.03858 -3.13060 -0.01016 0.00044 3.12089 -2.11783 2.09694 -0.00813 1.04414 -1.02427 -3.12934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000023 0.006931 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.781005e-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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 17 17 18 18 19 19 19 9 11 8 27 12 30 14 16 9 13 14 14 16 29 10 11 20 10 21 22 23 12 24 25 26 15 28 16 17 18 31 19 32 33 34 35 1.4494 1.4881 1.4674 0.9903 1.4682 0.9901 1.2668 1.2656 1.5143 1.3914 1.4098 1.3988 1.4291 1.025 1.5502 1.5406 1.1102 1.5551 1.1019 1.1038 1.1011 1.536 1.1011 1.1115 1.1111 1.3856 1.094 1.4764 1.472 1.365 1.0985 1.5102 1.1014 1.1086 1.1082 1.1039 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 8 12 9 9 13 14 14 16 2 2 2 10 10 11 1 1 1 6 6 10 8 8 8 9 9 22 1 1 1 8 8 12 3 3 3 11 11 25 6 6 15 4 4 6 13 13 16 5 5 7 15 15 18 17 17 19 18 18 18 33 33 34 1 2 3 6 6 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 11 27 30 13 14 14 16 29 29 10 11 20 11 20 20 6 10 21 10 21 21 9 22 23 22 23 23 8 12 24 12 24 24 11 25 26 25 26 26 15 28 28 6 7 7 16 17 17 7 15 15 18 31 31 19 32 32 33 34 35 34 35 35 109.5765 109.3891 109.3905 121.7035 115.6464 122.5738 128.0149 115.8422 116.1428 113.0301 106.0472 110.3508 103.4192 111.4163 112.3066 108.9598 107.3674 108.6451 112.377 106.7968 112.6067 104.3415 110.7818 113.0363 110.1836 111.0364 107.4805 104.3404 112.3856 105.5009 112.2679 111.5806 110.4386 107.402 110.6424 111.085 111.0586 108.0085 108.6211 123.0597 114.2139 122.7262 122.5129 123.8042 113.6806 118.3995 124.5185 117.081 119.5084 126.2613 114.2297 127.137 113.5699 119.2905 124.0062 119.9841 115.9995 111.4967 111.0648 111.5048 106.425 108.0505 108.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 9 9 9 27 27 27 30 30 30 13 13 13 14 14 14 9 9 14 14 9 9 13 13 16 16 29 29 14 14 29 29 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 1 1 1 6 6 6 21 21 21 1 1 1 8 8 8 24 24 24 6 6 28 28 13 13 17 17 13 13 16 16 15 15 31 31 17 17 17 32 32 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 9 9 9 11 11 11 8 8 8 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 6 10 21 8 12 24 10 11 20 11 25 26 1 10 21 1 10 21 15 28 15 28 4 7 4 7 4 6 4 6 5 15 5 15 9 22 23 9 22 23 9 22 23 1 12 24 1 12 24 1 12 24 8 22 23 8 22 23 8 22 23 3 25 26 3 25 26 3 25 26 16 17 16 17 5 7 5 7 18 31 18 31 19 32 19 32 33 34 35 33 34 -112.242 9.7103 131.7564 -27.2377 94.6527 -144.9396 56.2643 168.8876 -69.2462 173.3219 -65.3148 55.4123 4.4313 -114.4346 121.6129 -172.4717 68.6624 -55.2902 -178.9725 0.8957 -2.2858 177.5825 -1.6275 178.9004 -178.5008 2.0271 -179.8207 -0.3565 0.3303 179.7946 179.2076 -1.0506 -0.9438 178.798 86.9186 -154.5307 -33.8338 -27.3002 91.2505 -148.0526 -148.1466 -29.5959 91.101 -85.8928 152.1392 27.5455 33.2593 -88.7088 146.6975 153.5002 31.5322 -93.0615 11.5701 -107.3879 133.6479 131.3658 12.4078 -106.5564 -107.9737 133.0684 14.1042 55.2582 -65.8437 175.1469 172.5234 51.4215 -67.588 -62.2544 176.6437 57.6343 0.6722 -179.6976 -179.185 0.4453 -179.4028 0.8759 0.9394 -178.7819 -2.527 178.0815 177.1077 -2.2838 -179.3813 -0.5931 -0.0207 178.7674 -121.3066 120.1806 -0.4351 59.8612 -58.6516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.13879999999983 AuxInfo=1/0/N:19,18,17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,7.3,11.3,12.3,17.1,18.1/rA:35OOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s17;s18;s8;s9;s10;s10;s11;s12;s12;s2;s13;s7;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.061387 0.000000 2.802436 4.772399 0.000000 4.099917 5.103696 6.649235 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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0.85935 0.94355 0.91069 1.18612 1.07063 1.18662 0.34236 0.23396 0.36631 1.13228 0.85949 0.94293 0.90791 1.16245 1.14654 1.15855 0.37901 0.33721 0.38155 1.13230 0.85950 0.94465 0.90735 1.28300 1.06793 1.11151 0.45316 0.26250 0.38805 1.13245 0.85924 0.96997 0.84344 1.24153 1.10181 1.06309 0.38153 0.25984 0.38752 1.13245 0.85923 0.97124 0.84230 1.05688 1.32197 1.02509 0.20076 0.44673 0.36788 1.15911 0.83104 0.82575 0.67984 0.98265 0.97890 1.16498 0.07581 0.02329 0.42791 1.15915 0.83105 0.83266 0.71316 0.97617 1.01006 1.15589 0.06766 0.18107 0.46477 1.17435 0.81407 0.74466 0.54637 0.81628 0.85890 0.91546 0.07101 0.03440 0.19631 1.17435 0.81405 0.75329 0.53027 0.80435 0.88057 0.88929 0.02152 0.07556 0.10350 1.17421 0.81412 0.72981 0.60791 0.89726 0.92321 0.89091 0.12825 0.30111 0.11829 1.17438 0.81395 0.75128 0.52714 0.84861 0.85841 0.87777 0.08975 -0.01842 0.12276 1.17432 0.81417 0.74603 0.60343 0.93600 0.88122 0.81176 0.20433 0.13689 0.09794 1.17430 0.81388 0.76192 0.45736 0.95362 0.88915 0.78652 0.01163 0.14288 0.20172 1.17437 0.81438 0.79018 0.11415 0.86108 0.87004 0.80453 0.11911 0.11867 0.15080 1.17422 0.81393 0.74792 0.43789 0.92116 0.91152 0.83040 -0.13270 -0.09629 0.23687 1.17444 0.81395 0.79019 0.21559 0.87725 0.89553 0.75736 0.07797 0.15746 0.16479 1.17434 0.81400 0.75577 0.50347 0.92767 0.90042 0.81084 0.15244 0.03656 0.20219 1.17442 0.81411 0.75818 0.45907 0.88669 0.90785 0.80098 0.10910 0.01309 0.21606 1.17418 0.81433 0.72714 0.70642 0.92250 0.89577 0.92782 0.20834 0.16253 0.21208 0.52403 0.24155 0.51520 0.18886 0.51513 0.24520 0.51254 0.20145 0.51310 0.19770 0.52681 0.27999 0.52210 0.26606 0.49759 0.15646 0.51697 0.17829 0.48504 0.15440 0.49917 0.15178 0.51468 0.21877 0.52581 0.27311 0.51219 0.26128 0.51242 0.26967 0.51359 0.24998 3.5205 -4.0209 4.9887 7.3109 -123.1015 -105.0535 -113.1232 3.4555 15.3794 -2.8886 -9.3421 8.7059 0.6362 3.4555 15.3794 -2.8886 76.3263 -53.1673 -0.6805 -13.9775 -3.2734 32.2370 4.7052 22.7213 14.2396 2.5108 -4521.2068 -2532.5876 -328.7493 151.8366 193.7501 -130.4354 0.2405 7.8837 -0.1530 -1002.7687 -696.3089 -499.4082 40.5199 32.4512 7.7783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13879999999983 AuxInfo=1/0/N:19,18,17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,7.3,11.3,12.3,17.1,18.1/rA:35OOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s17;s18;s8;s9;s10;s10;s11;s12;s12;s2;s13;s7;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022300 0.000000 2.849534 4.800294 0.000000 4.182350 5.260808 6.251748 0.000000 6.291535 8.685872 6.651826 4.680061 0.000000 2.412465 4.632541 4.049314 2.347756 4.111833 0.000000 4.757674 6.762005 5.962749 2.352207 2.329304 2.351188 0.000000 2.392369 1.467404 3.808439 4.569033 7.529863 3.650207 5.742556 0.000000 1.449377 3.189387 3.909643 2.762288 5.624546 1.514299 3.728584 2.452666 0.000000 2.421677 2.517174 4.340637 3.039077 6.375517 2.550362 4.390564 1.550182 1.555077 0.000000 1.488085 2.403434 2.421548 5.019972 7.145130 3.389757 5.672273 1.540583 2.400088 2.425887 0.000000 2.512908 3.734417 1.468206 5.566836 6.761722 3.684566 5.689016 2.554629 3.277735 3.218674 1.536012 0.000000 2.724642 5.426733 3.372981 3.617265 3.651218 1.391427 2.723215 4.341985 2.538458 3.595708 3.622376 3.476667 0.000000 3.699224 5.442335 5.400644 1.266765 3.653185 1.409785 1.398769 4.532126 2.475597 3.119674 4.620699 4.923921 2.456782 0.000000 4.105070 6.777015 4.281734 4.173478 2.447803 2.441154 2.439996 5.630440 3.829044 4.783354 4.941184 4.552229 1.385558 2.906778 0.000000 5.041436 7.435956 5.617703 3.694320 1.265609 2.849904 1.429059 6.306554 4.363733 5.167646 5.922097 5.649226 2.458710 2.541831 1.476365 0.000000 5.025507 7.822080 4.444063 5.644870 2.909634 3.812174 3.781585 6.653945 5.066948 6.024720 5.735165 5.084937 2.529458 4.378152 1.472021 2.515001 0.000000 5.038311 7.876211 3.861740 6.580685 4.271358 4.472574 4.974847 6.765763 5.454616 6.435694 5.607344 4.843622 3.082099 5.334697 2.540880 3.818283 1.364971 0.000000 6.432674 9.236891 4.885722 8.055267 5.213382 5.981295 6.316510 8.134154 6.944996 7.900624 6.904275 6.018166 4.591542 6.799099 3.934686 5.041196 2.539603 1.510188 0.000000 3.348992 2.125814 4.082474 5.194122 7.958518 4.364137 6.273408 1.110250 3.385680 2.211922 2.214607 2.656842 4.961561 5.159528 6.144970 6.793131 7.097424 7.193173 8.497818 0.000000 2.082340 3.432741 4.823572 2.646748 6.005899 2.114649 3.980930 3.132955 1.101925 2.224839 3.208890 4.290990 3.224483 2.677498 4.415441 4.780884 5.691606 6.128787 7.612308 4.151384 0.000000 3.074665 3.425635 4.386894 3.000490 5.850549 2.551998 3.999864 2.199033 2.195723 1.103825 2.943665 3.211677 3.467488 2.936137 4.452327 4.720781 5.675387 6.193107 7.628901 2.405788 3.019086 0.000000 3.257382 2.665660 5.420412 2.858618 6.883437 3.197151 4.712727 2.225137 2.204508 1.101063 3.364225 4.288671 4.431110 3.375909 5.550817 5.715896 6.883163 7.394504 8.880899 2.798277 2.387160 1.777899 0.000000 2.074274 2.450467 2.692448 5.951010 8.082343 4.328949 6.656681 2.198558 3.241378 3.349230 1.101096 2.180128 4.472805 5.590648 5.790782 6.861512 6.458058 6.146168 7.338869 2.796145 3.836736 3.986490 4.145089 0.000000 2.839278 4.155569 2.131083 4.957473 5.957428 3.192469 4.914406 2.758688 3.130211 2.938681 2.195799 1.111453 3.022528 4.266176 3.949689 4.888323 4.594448 4.606193 5.847564 2.749719 4.226265 2.576819 4.013542 3.107889 0.000000 3.448330 3.895742 2.136297 6.429675 7.711096 4.714641 6.660684 2.840449 4.197295 3.826273 2.156151 1.111054 4.559750 5.882043 5.573812 6.637673 6.024734 5.703084 6.746402 2.554009 5.183586 3.774967 4.813630 2.477811 1.805099 0.000000 3.776211 0.990312 5.679035 5.208639 9.019038 5.022748 6.964076 2.024563 3.608753 2.683330 3.273582 4.518125 5.986603 5.607775 7.295571 7.790404 8.440167 8.612958 10.012643 2.455483 3.713426 3.546593 2.437569 3.433463 4.777849 4.643044 0.000000 2.227637 5.096579 2.412222 4.439778 4.603243 2.093212 3.812637 4.069191 2.651951 3.718794 3.014078 2.806473 1.093991 3.395724 2.180718 3.478768 2.826342 2.863209 4.321119 4.701929 3.409692 3.748960 4.673285 3.709523 2.670838 3.900785 5.801380 0.000000 5.673454 7.462925 6.966035 2.553671 2.510685 3.273661 1.025040 6.493014 4.532054 5.052213 6.572818 6.624355 3.748199 2.063305 3.364456 2.093744 4.596522 5.860160 7.130126 6.985418 4.658840 4.623419 5.199021 7.570038 5.805118 7.559221 7.557118 4.837119 0.000000 3.793373 5.632621 0.990051 6.882290 6.756817 4.680491 6.353127 4.556495 4.735580 5.064573 3.290951 2.025101 3.846112 5.958747 4.499689 5.843529 4.407819 3.700749 4.511467 4.648251 5.698805 4.936323 6.161851 3.569150 2.435813 2.381759 6.482644 2.979010 7.340033 0.000000 6.057811 8.808031 5.487525 6.145813 2.477008 4.601118 4.018018 7.608598 5.965875 6.873270 6.773554 6.083739 3.447532 4.901150 2.160269 2.602049 1.098510 2.130031 2.762697 8.010470 6.544089 6.432928 7.672880 7.532446 5.500974 6.987409 9.377921 3.890328 4.648211 5.367536 0.000000 4.229635 7.047471 2.915104 6.437860 4.956480 4.165868 5.188704 6.017305 4.880871 5.876340 4.737271 4.039069 2.822865 5.255992 2.812703 4.256992 2.139844 1.101412 2.225325 6.483861 5.576438 5.768396 6.874652 5.167419 4.013352 4.902502 7.844472 2.232545 6.156602 2.876285 3.109990 0.000000 6.728377 9.356558 4.746204 8.626134 5.960760 6.486627 6.983278 8.219144 7.343266 8.146969 6.968341 5.905276 5.111123 7.386403 4.590637 5.748865 3.277042 2.176422 1.108643 8.461137 8.111691 7.827953 9.180181 7.352372 5.783691 6.477104 10.159227 4.717025 7.821016 4.173789 3.545904 2.602897 0.000000 6.713384 9.582625 5.269838 8.593117 5.914567 6.483107 6.941832 8.599520 7.346026 8.428972 7.275687 6.530633 5.111654 7.357681 4.574845 5.711922 3.265769 2.170645 1.108160 9.051057 7.913673 8.282993 9.395220 7.581877 6.510000 7.274068 10.399966 4.734655 7.767127 4.988169 3.531948 2.588930 1.775354 0.000000 7.209725 10.027253 5.817190 8.323602 4.887882 6.431543 6.365429 8.870449 7.553385 8.491580 7.736364 6.835437 5.077171 7.057083 4.152206 4.988940 2.680317 2.172922 1.103923 9.213895 8.196236 8.130563 9.428689 8.257958 6.525361 7.577742 10.751564 5.018515 7.066141 5.427310 2.439612 3.133224 1.790578 1.790562 0.000000 0.4915545 0.2756636 0.1862281 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9574 LenP2D= 31022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.32D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -950.815865304330 -950.474578913935 0.341286390395 -951.129199991771 -0.654621077836 -951.247757267327 -0.118557275556 -951.282651355304 -0.034894087978 -951.289800449906 -0.007149094602 -951.290145023274 -0.000344573368 -951.290190795690 -0.000045772416 -951.290203080929 -0.000012285239 -951.290337308817 -0.000134227888 -951.290336890254 0.000000418563 -951.290337678765 -0.000000788511 -951.290337852176 -0.000000173412 -951.290337893077 -0.000000040901 -951.290337895538 -0.000000002460 -951.290337895683 -0.000000000145 -951.290337895707 -0.000000000025 -951.290337895704 0.000000000003 -951.290337896 18 9.484630408548e+02 -5.265116045663e+03 1.845472589986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38508479e+00 -1.58194855e+00 1.96272114e+00 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 8 8 8 8 8 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 1 -0.008508022 0.001669084 -0.019657346 0.019139563 0.003737655 -0.025867387 -0.004932076 -0.002634709 -0.029350694 0.026415488 0.034586450 0.000487787 -0.053800499 0.012073216 0.003056339 -0.034021415 0.004474296 -0.000663856 0.007224429 0.001680952 -0.000146001 0.003266295 -0.006538535 0.012899993 0.015858144 0.020001853 -0.005552060 -0.007163887 -0.001862897 0.015338398 0.003608588 -0.016153636 0.000882997 0.015683470 -0.002436381 0.012972558 0.029802399 -0.000566821 -0.001092910 -0.010799695 -0.019629360 -0.002113962 -0.023355148 0.031343843 -0.000883626 0.029688888 -0.037026045 -0.005202096 0.002747516 -0.003518080 0.002410949 -0.011535762 -0.018162380 0.001485411 -0.001532467 0.000182705 -0.002564950 -0.003169801 -0.010351749 0.008275832 -0.004194072 0.008260125 -0.000222964 -0.006337048 -0.001458686 0.002873398 0.002069871 0.003668465 0.002062930 0.005631974 -0.002452453 -0.000562042 -0.005921403 0.009913527 0.012232336 0.010909846 -0.000465484 0.010733212 0.007428201 0.011864396 0.008149810 0.006636781 -0.004446111 -0.005371135 -0.000566010 0.007719672 0.000188013 -0.007660880 -0.015635662 -0.001431971 -0.007588397 0.001635516 -0.000033810 0.007717766 0.005195901 0.004481538 -0.000781791 -0.005535854 0.007277614 0.003081654 -0.009165734 -0.002613582 -0.005042499 0.000032919 -0.002478722 0.053800499 0.013156415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -951.322721102152 -951.322828163246 -0.000107061094 -951.322827539581 0.000000623665 -951.322927248619 -0.000099709038 -951.322926852261 0.000000396358 -951.322927750728 -0.000000898467 -951.322927819050 -0.000000068322 -951.322927869236 -0.000000050186 -951.322927872446 -0.000000003210 -951.322927872694 -0.000000000248 -951.322927872727 -0.000000000033 -951.322927872722 0.000000000005 -951.322927873 12 9.469933671111e+02 -5.226422047451e+03 1.827274084110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 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 -18.793008 -18.788239 -18.782569 -18.754356 -18.742763 -14.074446 -14.054555 -10.049286 -10.014382 -10.014344 -9.986106 -9.976509 -9.975708 -9.961665 -9.930720 -9.927728 -9.904869 -9.901853 -9.892432 -0.996509 -0.980800 -0.953671 -0.953072 -0.948496 -0.897220 -0.852411 -0.753105 -0.742012 -0.720204 -0.696790 -0.645212 -0.641076 -0.615337 -0.599540 -0.569242 -0.551175 -0.525978 -0.511481 -0.496178 -0.486414 -0.476959 -0.467576 -0.462031 -0.445177 -0.426007 -0.419166 -0.410408 -0.405197 -0.395158 -0.385686 -0.374885 -0.368847 -0.365725 -0.362417 -0.350720 -0.349705 -0.346380 -0.328877 -0.322438 -0.313533 -0.306886 -0.304194 -0.292732 -0.257815 -0.249253 -0.248471 -0.246946 -0.241454 -0.237847 -0.212690 -0.186159 -0.082562 -0.047426 -0.006582 0.005452 0.021269 0.038134 0.045322 0.066372 0.073567 0.082359 0.084335 0.086992 0.097324 0.099294 0.105851 0.112455 0.119362 0.122120 0.130529 0.135843 0.151269 0.151801 0.154869 0.166303 0.168151 0.174131 0.182597 0.190889 0.197043 0.201594 0.207791 0.223407 0.225446 0.232141 0.248760 0.256496 0.259620 0.268813 0.270839 0.274018 0.280271 0.286221 0.294342 0.299285 0.304779 0.319571 0.322742 0.332701 0.337657 0.340830 0.348114 0.357122 0.361558 0.363817 0.369421 0.388007 0.397298 0.407105 0.416438 0.420185 0.430699 0.434370 0.444733 0.454506 0.459850 0.466558 0.474207 0.490746 0.503174 0.516955 0.518867 0.543812 0.559245 0.569197 0.600036 0.610655 0.618345 0.638875 0.642630 0.659302 0.684862 0.700300 0.729017 0.743414 0.766404 0.770578 0.781367 0.795227 0.801329 0.817471 0.820539 0.825200 0.850458 0.858619 0.870726 0.897434 0.900162 0.907761 0.925189 0.943302 0.964738 0.970791 0.984679 0.998436 1.024795 1.036229 1.039461 1.046103 1.062364 1.064864 1.084160 1.105439 1.108789 1.122516 1.141359 1.155061 1.188886 1.195551 1.210955 1.250828 1.278467 1.307956 1.340432 1.386578 1.391175 1.481133 1.526175 1.660050 1.682195 1.704492 1.733678 1.791517 22.306358 22.382996 22.419669 22.494349 22.508345 22.545399 22.578112 22.596895 22.627271 22.634575 22.712845 22.750832 31.453370 31.494047 41.455925 41.506569 41.533249 41.553298 41.561856 29.116748 29.118939 29.117989 29.117555 29.117496 22.044091 22.043532 15.958364 15.956607 15.960405 15.959641 15.957723 15.959048 15.953611 15.955448 15.953606 15.956405 15.955097 15.956850 2.189543 2.350288 2.547297 2.542873 2.592185 2.291861 2.204295 1.658894 1.730014 1.613224 1.618860 1.756793 1.651119 1.586662 1.721062 1.671879 1.599030 1.371065 1.606437 1.577210 1.370141 1.308397 1.520499 1.497288 1.312204 1.311464 1.328830 1.605613 1.775249 1.532162 1.475381 1.891653 1.972630 1.014465 1.448598 1.549731 1.532423 1.718690 1.355734 1.752124 1.824268 1.616800 1.778878 2.167371 1.655013 2.164085 2.257789 2.277841 2.064276 2.384317 2.434379 1.558644 1.677344 2.119464 1.820772 1.727280 1.448517 1.824853 1.847850 1.766352 1.603436 1.785372 1.382555 1.925413 1.296418 1.440305 1.692436 1.419775 1.552816 1.859665 1.518371 1.719154 1.602386 1.849684 1.840071 1.416524 1.059961 1.591135 1.760183 1.881488 1.642557 1.497990 1.539347 1.610900 1.358556 1.694313 1.696704 1.471043 1.462324 1.468056 1.516251 2.067097 1.916946 1.618467 1.535084 2.015201 1.564272 1.630098 1.610789 1.786687 2.187280 1.790425 2.078316 1.733784 2.252432 1.854014 1.950095 1.968363 1.952423 1.849942 2.305743 2.410482 2.072540 1.740589 2.652025 1.863152 2.123017 1.771191 2.616073 2.566895 1.861298 2.013203 2.332872 2.403575 2.092183 2.920180 2.083667 2.134757 2.064421 2.401093 2.427665 2.277909 2.452580 2.726470 2.470358 2.770294 2.710263 2.605702 2.609070 2.781855 2.622366 2.770818 2.872220 2.765252 2.802327 2.961839 2.854778 2.932462 3.070287 2.881122 2.768849 2.910729 2.894152 2.941088 3.058838 2.896364 2.786319 2.685758 2.806418 2.908448 2.600431 2.812253 2.802999 2.761410 2.815846 2.877908 2.856047 2.946726 2.797387 2.796884 2.953857 2.912149 3.091571 2.872457 3.080082 2.904269 3.603472 3.303602 3.665418 4.685690 5.098731 5.182577 4.943773 5.206898 57.404448 57.401272 57.411591 57.403234 57.405376 57.400260 57.397345 57.393221 57.377073 57.385739 57.405948 57.390287 80.074672 80.073928 105.851604 105.847991 105.843796 105.843227 105.843377 9.469933671111D+02 PT4878.600S 2017-07-30T20:39:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O 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 H -0.231916 -0.407924 -0.409945 -0.240405 -0.224535 -0.149280 -0.391661 -0.171819 -0.046758 -0.585077 -0.045624 -0.406086 -0.192976 0.182696 0.155085 0.075476 -0.277708 -0.139549 -0.751100 0.234419 0.295937 0.239679 0.286007 0.289201 0.193202 0.211843 0.345953 0.304744 0.360565 0.349053 0.266555 0.201073 0.226530 0.217915 0.236431 0.00000 -14.07445 -14.05456 -10.04929 -10.01438 -10.01434 -9.98611 -9.97651 -9.97571 -9.96167 -9.93072 -9.92773 -9.90487 -9.90185 -9.89243 -0.99651 -0.98080 -0.95367 -0.95307 -0.94850 -0.89722 -0.85241 -0.75310 -0.74201 -0.72020 -0.69679 -0.64521 -0.64108 -0.61534 -0.59954 -0.56924 -0.55117 -0.52598 -0.51148 -0.49618 -0.48641 -0.47696 -0.46758 -0.46203 -0.44518 -0.42601 -0.41917 -0.41041 -0.40520 -0.39516 -0.38569 -0.37489 -0.36885 -0.36573 -0.36242 -0.35072 -0.34970 -0.34638 -0.32888 -0.32244 -0.31353 -0.30689 -0.30419 -0.29273 -0.25782 -0.24925 -0.24847 -0.24695 -0.24145 -0.23785 -0.21269 -0.18616 -0.08256 -0.04743 -0.00658 0.00545 0.02127 0.03813 0.04532 0.06637 0.07357 0.08236 0.08434 0.08699 0.09732 0.09929 0.10585 0.11246 0.11936 0.12212 0.13053 0.13584 0.15127 0.15180 0.15487 0.16630 0.16815 0.17413 0.18260 0.19089 0.19704 0.20159 0.20779 0.22341 0.22545 0.23214 0.24876 0.25650 0.25962 0.26881 0.27084 0.27402 0.28027 0.28622 0.29434 0.29929 0.30478 0.31957 0.32274 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85930 0.94887 0.91827 1.20399 1.02888 1.17569 0.37978 0.23265 0.37627 1.13236 0.85943 0.94683 0.91911 1.12328 1.11561 1.19670 0.36724 0.32682 0.44141 1.13236 0.85949 0.94470 0.92472 1.22281 1.08456 1.12577 0.42965 0.30465 0.41678 1.13251 0.85919 0.97072 0.86428 1.20394 1.09066 1.08757 0.37734 0.28371 0.40264 1.13252 0.85917 0.97370 0.85944 1.03467 1.30326 1.03652 0.23179 0.45354 0.37086 1.15922 0.83096 0.82873 0.70551 0.98082 0.98012 1.12351 0.14346 0.03599 0.40009 1.15920 0.83104 0.83101 0.73557 0.97821 1.00393 1.13276 0.08819 0.20005 0.44426 1.17446 0.81408 0.74127 0.57953 0.79729 0.87160 0.87468 0.07330 0.06129 0.14232 1.17452 0.81401 0.75563 0.54339 0.76890 0.80666 0.93095 0.01153 0.04833 0.15319 1.17429 0.81416 0.72896 0.62840 0.87258 0.91495 0.88782 0.13406 0.21459 0.17708 1.17447 0.81392 0.75139 0.54370 0.82982 0.88564 0.82964 0.09056 0.03330 0.09259 1.17440 0.81424 0.74234 0.62973 0.88410 0.83208 0.87390 0.15750 0.12774 0.14079 1.17436 0.81394 0.75876 0.53796 0.93013 0.87936 0.78257 0.02568 0.13126 0.19081 1.17442 0.81441 0.78999 0.14117 0.85351 0.85797 0.80452 0.10703 0.10705 0.16489 1.17427 0.81399 0.74692 0.45015 0.89715 0.90045 0.83575 -0.16544 -0.07818 0.21270 1.17454 0.81396 0.78900 0.25591 0.84937 0.87463 0.76468 0.07119 0.15186 0.16972 1.17439 0.81401 0.75337 0.52083 0.92294 0.89789 0.79238 0.17019 -0.00363 0.22315 1.17443 0.81412 0.75174 0.51311 0.90346 0.90480 0.76934 0.10359 0.02369 0.22432 1.17422 0.81435 0.72551 0.71780 0.90590 0.89600 0.91941 0.19338 0.17858 0.21712 0.51553 0.26962 0.51432 0.19890 0.50989 0.24940 0.50856 0.20677 0.51057 0.20115 0.51564 0.27020 0.51282 0.27064 0.48813 0.17042 0.50038 0.17177 0.48201 0.15925 0.48713 0.15616 0.50960 0.23224 0.51693 0.25698 0.50718 0.27695 0.50637 0.26577 0.51004 0.25912 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 O O O O O 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 H -0.256105 -0.428778 -0.445496 -0.272567 -0.255498 -0.188423 -0.404224 -0.129814 -0.007103 -0.546898 -0.045043 -0.376820 -0.224820 0.185039 0.212240 0.085141 -0.265510 -0.182604 -0.742280 0.214853 0.286778 0.240707 0.284670 0.288281 0.214164 0.216538 0.341452 0.327852 0.358739 0.356705 0.258161 0.226088 0.215874 0.227859 0.230843 0.00000 1.81091135e+00 -1.04584873e+00 1.33276270e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6029 -2.6583 3.3875 6.3030 -119.8254 -106.0820 -112.2864 8.5301 15.2837 -6.0309 -7.0941 6.6493 0.4449 8.5301 15.2837 -6.0309 83.8740 -20.2272 -37.4106 -11.1524 27.1725 6.2029 4.8399 16.8203 1.9899 -7.9480 -4674.7771 -2543.6362 -330.5061 63.8587 247.4670 -259.5692 -113.3588 46.4895 -70.7545 -996.5477 -819.2879 -463.7289 -36.8582 30.1169 -92.6271 0 -951.3229279 4.662E-9 5.126E-5 -5.2743231,4.9435856,0.3307374,6.3419379,11.3630503,-4.4838218 C01 [X(C12H16N2O5)] 1.8109114 -1.0458487 1.3327627 @ 0.000130200 -0.000105865 -0.000050784 0.000009851 -0.000026270 -0.000091287 0.000032709 -0.000026264 -0.000061391 0.000020628 0.000071130 -0.000009919 -0.000105897 0.000009647 0.000004487 0.000083060 0.000078122 -0.000020046 -0.000088792 -0.000050400 0.000007800 -0.000049146 0.000010924 0.000117980 -0.000188661 0.000165200 0.000042503 0.000078883 0.000024086 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AuxInfo=1/0/N:19,18,17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,7.3,11.3,12.3,17.1,18.1/rA:35OOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s17;s18;s8;s9;s10;s10;s11;s12;s12;s2;s13;s7;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000149295 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.13879999999983 0 1 AuxInfo=1/0/N:19,18,17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,7.3,11.3,12.3,17.1,18.1/rA:35OOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s17;s18;s8;s9;s10;s10;s11;s12;s12;s2;s13;s7;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8035.inp" -scrdir="/scratch/" chk=000149295-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 000149295 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 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000322 0.000076 0.085909 0.020295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.608294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.8316694838 222 520 222 71 71 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 35 35 35 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 0 252.13879999999983 AuxInfo=1/0/N:19,18,17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,7.3,11.3,12.3,17.1,18.1/rA:35OOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s17;s18;s8;s9;s10;s10;s11;s12;s12;s2;s13;s7;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022300 0.000000 2.849534 4.800293 0.000000 4.182350 5.260808 6.251749 0.000000 6.291535 8.685872 6.651826 4.680060 0.000000 2.412465 4.632541 4.049314 2.347756 4.111833 0.000000 4.757674 6.762005 5.962749 2.352206 2.329304 2.351187 0.000000 2.392368 1.467404 3.808439 4.569033 7.529862 3.650207 5.742556 0.000000 1.449377 3.189387 3.909643 2.762287 5.624545 1.514298 3.728584 2.452666 0.000000 2.421678 2.517173 4.340637 3.039078 6.375517 2.550363 4.390564 1.550182 1.555077 0.000000 1.488085 2.403434 2.421548 5.019972 7.145129 3.389756 5.672272 1.540582 2.400088 2.425887 0.000000 2.512908 3.734417 1.468206 5.566836 6.761722 3.684566 5.689016 2.554629 3.277736 3.218674 1.536012 0.000000 2.724643 5.426733 3.372981 3.617265 3.651218 1.391428 2.723215 4.341985 2.538458 3.595709 3.622376 3.476668 0.000000 3.699224 5.442335 5.400644 1.266765 3.653185 1.409786 1.398769 4.532126 2.475597 3.119675 4.620699 4.923921 2.456783 0.000000 4.105070 6.777015 4.281735 4.173478 2.447802 2.441155 2.439996 5.630440 3.829044 4.783355 4.941184 4.552229 1.385558 2.906778 0.000000 5.041436 7.435955 5.617703 3.694320 1.265609 2.849903 1.429058 6.306553 4.363733 5.167646 5.922096 5.649226 2.458710 2.541830 1.476364 0.000000 5.025507 7.822080 4.444064 5.644870 2.909634 3.812174 3.781585 6.653944 5.066948 6.024720 5.735164 5.084937 2.529457 4.378152 1.472020 2.515001 0.000000 5.038311 7.876211 3.861740 6.580686 4.271359 4.472574 4.974848 6.765763 5.454616 6.435695 5.607344 4.843622 3.082098 5.334698 2.540880 3.818284 1.364972 0.000000 6.432674 9.236891 4.885723 8.055267 5.213383 5.981295 6.316511 8.134154 6.944996 7.900624 6.904275 6.018166 4.591542 6.799099 3.934687 5.041197 2.539604 1.510188 0.000000 3.348992 2.125814 4.082474 5.194122 7.958518 4.364137 6.273408 1.110249 3.385680 2.211921 2.214606 2.656842 4.961560 5.159528 6.144970 6.793131 7.097423 7.193173 8.497818 0.000000 2.082339 3.432741 4.823571 2.646748 6.005899 2.114649 3.980930 3.132954 1.101925 2.224839 3.208889 4.290989 3.224483 2.677498 4.415441 4.780884 5.691606 6.128787 7.612308 4.151383 0.000000 3.074666 3.425636 4.386894 3.000490 5.850549 2.551998 3.999864 2.199034 2.195724 1.103826 2.943665 3.211677 3.467489 2.936138 4.452327 4.720780 5.675386 6.193107 7.628901 2.405788 3.019085 0.000000 3.257382 2.665660 5.420412 2.858619 6.883437 3.197151 4.712727 2.225137 2.204509 1.101063 3.364224 4.288672 4.431110 3.375910 5.550818 5.715896 6.883163 7.394505 8.880899 2.798277 2.387159 1.777900 0.000000 2.074273 2.450466 2.692448 5.951009 8.082343 4.328949 6.656680 2.198558 3.241378 3.349230 1.101096 2.180128 4.472805 5.590648 5.790782 6.861511 6.458058 6.146168 7.338869 2.796144 3.836736 3.986490 4.145089 0.000000 2.839278 4.155569 2.131083 4.957472 5.957428 3.192468 4.914405 2.758687 3.130211 2.938681 2.195798 1.111453 3.022527 4.266176 3.949689 4.888323 4.594448 4.606193 5.847564 2.749719 4.226264 2.576819 4.013542 3.107889 0.000000 3.448330 3.895742 2.136297 6.429675 7.711096 4.714640 6.660684 2.840448 4.197295 3.826273 2.156151 1.111054 4.559750 5.882044 5.573813 6.637673 6.024734 5.703084 6.746403 2.554009 5.183585 3.774967 4.813630 2.477811 1.805099 0.000000 3.776211 0.990312 5.679034 5.208639 9.019038 5.022748 6.964076 2.024563 3.608753 2.683329 3.273582 4.518124 5.986603 5.607775 7.295572 7.790403 8.440166 8.612958 10.012643 2.455482 3.713426 3.546593 2.437568 3.433463 4.777849 4.643043 0.000000 2.227637 5.096579 2.412222 4.439778 4.603243 2.093212 3.812638 4.069190 2.651951 3.718795 3.014078 2.806473 1.093991 3.395725 2.180719 3.478768 2.826342 2.863209 4.321119 4.701929 3.409692 3.748961 4.673286 3.709522 2.670838 3.900785 5.801380 0.000000 5.673453 7.462924 6.966034 2.553671 2.510684 3.273660 1.025040 6.493013 4.532053 5.052213 6.572817 6.624355 3.748199 2.063304 3.364456 2.093743 4.596521 5.860160 7.130126 6.985418 4.658840 4.623419 5.199021 7.570037 5.805117 7.559221 7.557118 4.837120 0.000000 3.793374 5.632621 0.990052 6.882291 6.756817 4.680492 6.353128 4.556495 4.735581 5.064574 3.290951 2.025101 3.846112 5.958748 4.499690 5.843530 4.407820 3.700750 4.511468 4.648251 5.698805 4.936323 6.161852 3.569150 2.435813 2.381760 6.482644 2.979010 7.340033 0.000000 6.057811 8.808031 5.487525 6.145813 2.477008 4.601118 4.018018 7.608598 5.965875 6.873270 6.773554 6.083739 3.447531 4.901150 2.160269 2.602050 1.098510 2.130031 2.762697 8.010470 6.544089 6.432927 7.672881 7.532446 5.500974 6.987409 9.377921 3.890327 4.648211 5.367537 0.000000 4.229635 7.047471 2.915104 6.437860 4.956481 4.165868 5.188705 6.017304 4.880871 5.876341 4.737271 4.039069 2.822865 5.255993 2.812704 4.256992 2.139845 1.101413 2.225325 6.483861 5.576438 5.768396 6.874652 5.167419 4.013352 4.902502 7.844472 2.232545 6.156602 2.876285 3.109991 0.000000 6.728377 9.356558 4.746204 8.626133 5.960760 6.486627 6.983278 8.219144 7.343265 8.146969 6.968341 5.905276 5.111122 7.386403 4.590637 5.748865 3.277042 2.176421 1.108643 8.461137 8.111690 7.827953 9.180181 7.352372 5.783691 6.477104 10.159226 4.717025 7.821016 4.173789 3.545904 2.602897 0.000000 6.713383 9.582625 5.269838 8.593117 5.914566 6.483106 6.941832 8.599519 7.346025 8.428972 7.275687 6.530633 5.111653 7.357681 4.574844 5.711922 3.265768 2.170644 1.108160 9.051056 7.913672 8.282992 9.395220 7.581877 6.510000 7.274068 10.399966 4.734654 7.767127 4.988169 3.531947 2.588930 1.775354 0.000000 7.209725 10.027253 5.817190 8.323603 4.887883 6.431543 6.365430 8.870448 7.553385 8.491580 7.736364 6.835437 5.077171 7.057084 4.152206 4.988941 2.680317 2.172922 1.103923 9.213895 8.196236 8.130563 9.428690 8.257958 6.525361 7.577742 10.751564 5.018515 7.066141 5.427311 2.439612 3.133225 1.790578 1.790562 0.000000 C12H16N2O5 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 0 252.13879999999983 AuxInfo=1/0/N:19,18,17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,7.3,11.3,12.3,17.1,18.1/rA:35OOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s17;s18;s8;s9;s10;s10;s11;s12;s12;s2;s13;s7;s3;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4915544 0.2756636 0.1862281 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= 10731 NPrTT= 55062 LenC2= 9574 LenP2D= 31022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.32D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -950.862905326997 -950.942985092575 -0.080079765578 -951.079489206139 -0.136504113564 -950.074195354406 1.005293851732 -951.258316576291 -1.184121221884 -951.317372531817 -0.059055955526 -951.322057865058 -0.004685333241 -951.322800832187 -0.000742967129 -951.322883079951 -0.000082247764 -951.322891360980 -0.000008281029 -951.322889666284 0.000001694696 -951.322889491613 0.000000174672 -951.322890013696 -0.000000522083 -951.322890281206 -0.000000267511 -951.322890341979 -0.000000060773 -951.322890345930 -0.000000003950 -951.322890346258 -0.000000000328 -951.322890346303 -0.000000000045 -951.322890346321 -0.000000000018 -951.322890346 19 9.469934790214e+02 -5.226422127830e+03 1.827274088978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922932. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 5.05D+02 1.71D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.89D+02 2.25D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 6.46D-01 7.13D-02. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.51D-04 1.81D-03. 75 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 7.63D-08 1.93D-05. 10 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 6.54D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.26D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.440 27.185 193.480 7.105 -5.495 96.735 405.255 58.199 362.066 34.001 -22.587 168.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2769.600S 2017-07-30T20:51:25.000+02:00 -18.79299 -18.78823 -18.78259 -18.75435 -18.74276 -14.07445 -14.05457 -10.04929 -10.01438 -10.01432 -9.98611 -9.97652 -9.97571 -9.96167 -9.93071 -9.92773 -9.90485 -9.90184 -9.89243 -0.99651 -0.98080 -0.95367 -0.95307 -0.94850 -0.89722 -0.85241 -0.75310 -0.74202 -0.72020 -0.69679 -0.64521 -0.64108 -0.61534 -0.59954 -0.56924 -0.55118 -0.52597 -0.51148 -0.49618 -0.48641 -0.47695 -0.46758 -0.46203 -0.44518 -0.42601 -0.41917 -0.41041 -0.40520 -0.39516 -0.38569 -0.37488 -0.36885 -0.36573 -0.36242 -0.35072 -0.34971 -0.34638 -0.32888 -0.32244 -0.31353 -0.30689 -0.30420 -0.29273 -0.25781 -0.24925 -0.24847 -0.24695 -0.24146 -0.23785 -0.21269 -0.18615 -0.08256 -0.04742 -0.00658 0.00545 0.02126 0.03814 0.04533 0.06637 0.07355 0.08234 0.08434 0.08698 0.09732 0.09929 0.10585 0.11246 0.11937 0.12211 0.13053 0.13583 0.15127 0.15180 0.15486 0.16631 0.16816 0.17413 0.18257 0.19089 0.19703 0.20159 0.20777 0.22339 0.22538 0.23211 0.24875 0.25644 0.25961 0.26876 0.27083 0.27401 0.28026 0.28615 0.29436 0.29928 0.30473 0.31960 0.32275 0.33269 0.33763 0.34082 0.34812 0.35711 0.36156 0.36381 0.36941 0.38799 0.39727 0.40709 0.41644 0.42017 0.43070 0.43436 0.44473 0.45449 0.45986 0.46654 0.47420 0.49076 0.50317 0.51698 0.51887 0.54383 0.55924 0.56920 0.60003 0.61065 0.61832 0.63886 0.64264 0.65929 0.68486 0.70031 0.72899 0.74340 0.76642 0.77057 0.78138 0.79523 0.80134 0.81748 0.82054 0.82521 0.85044 0.85861 0.87073 0.89744 0.90015 0.90775 0.92520 0.94329 0.96477 0.97080 0.98466 0.99845 1.02481 1.03623 1.03944 1.04610 1.06235 1.06484 1.08416 1.10543 1.10877 1.12251 1.14134 1.15504 1.18887 1.19553 1.21095 1.25079 1.27844 1.30795 1.34043 1.38660 1.39115 1.48112 1.52617 1.66005 1.68219 1.70450 1.73368 1.79152 22.30636 22.38299 22.41967 22.49436 22.50835 22.54540 22.57811 22.59689 22.62727 22.63458 22.71285 22.75084 31.45336 31.49404 41.45593 41.50655 41.53326 41.55330 41.56186 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 O O O O O 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 H -0.256142 -0.428764 -0.445499 -0.272512 -0.255501 -0.188194 -0.404117 -0.129929 -0.006631 -0.547062 -0.045243 -0.376702 -0.225022 0.184678 0.212345 0.085058 -0.265508 -0.182544 -0.742294 0.214914 0.286668 0.240720 0.284683 0.288335 0.214158 0.216534 0.341462 0.327906 0.358731 0.356700 0.258152 0.226037 0.215874 0.227863 0.230845 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 O O O O O N N C C C C C C C C C C C C -0.256142 -0.087301 -0.088799 -0.272512 -0.255501 -0.188194 -0.045387 0.084985 0.280037 -0.021659 0.243092 0.053990 0.102884 0.184678 0.212345 0.085058 -0.007356 0.043493 -0.067713 0.00000 -1.50940484e+00 1.33127824e+00 1.44898220e+00 2.15439522e+02 2.71848176e+01 1.93480305e+02 7.10468165e+00 -5.49521979e+00 9.67352683e+01 -13.5147 -0.0003 0.0003 0.0006 1.9600 6.2121 30.3785 44.3975 56.9294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6453 44.2563 56.8604 73.0784 87.2768 104.0895 107.9101 138.5819 156.6202 175.8927 185.4771 192.0790 202.8488 256.4072 281.5479 287.2527 298.7988 316.4584 327.2767 340.4583 355.2805 401.4741 416.7939 432.0472 458.8794 502.8507 540.3715 569.0579 628.4103 668.6474 703.7541 721.7474 723.6865 749.2283 762.9572 778.9869 805.6374 830.1451 855.9261 863.2556 935.5612 940.8850 947.2353 956.3587 969.6040 987.4461 1004.3464 1036.2095 1042.4194 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