Gaussian 09 GINC-KIMIK2023 CBGUSER 000166753 EM64L-G09RevD.01 10-Sep-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 228.11739999999986 0 1 AuxInfo=1/0/N:17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:31OOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s10;s10;s11;s12;s12;s13;s2;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23930.inp" -scrdir="/scratch/" chk=000166753.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 000166753 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 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 17 9 11 8 26 12 28 14 16 9 13 14 14 16 27 10 11 18 10 19 20 21 12 22 23 24 15 25 16 17 29 30 31 1.4347 1.4407 1.4259 0.9725 1.4184 0.9724 1.2328 1.2281 1.4337 1.3889 1.4114 1.3993 1.3866 1.0162 1.5112 1.5223 1.094 1.52 1.0965 1.0967 1.0945 1.5232 1.0956 1.0923 1.0953 1.3388 1.0777 1.4871 1.495 1.0949 1.0952 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 20 1 1 1 8 8 12 3 3 3 11 11 23 6 6 15 4 4 6 13 13 16 5 5 7 15 15 15 29 29 30 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 17 17 17 11 26 28 13 14 14 16 27 27 10 11 18 11 18 18 6 10 19 10 19 19 9 20 21 20 21 21 8 12 22 12 22 22 11 23 24 23 24 24 15 25 25 6 7 7 16 17 17 7 15 15 29 30 31 30 31 31 109.2877 107.3925 107.1155 118.4733 121.172 120.3547 126.9673 116.432 116.6007 109.6888 109.8929 107.5379 103.0884 113.368 113.2122 109.3205 107.3388 107.263 112.8261 109.7998 110.1096 102.4966 109.6554 114.1714 111.0972 111.5129 107.8841 106.2557 107.9018 106.9373 112.8973 112.3374 110.1593 108.8408 109.0235 107.9076 113.1595 109.8793 107.8968 124.4592 117.693 117.8456 123.8606 121.103 115.0364 118.3548 123.5982 118.047 123.5665 121.6059 114.8275 110.4374 111.9882 110.4379 107.6524 108.5347 107.6618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 26 26 26 28 28 28 13 13 13 14 14 14 9 9 14 14 9 9 13 13 16 16 27 27 14 14 27 27 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 1 1 1 6 6 6 19 19 19 1 1 1 8 8 8 22 22 22 6 6 25 25 13 13 17 17 13 13 13 16 16 16 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 15 15 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 17 17 6 10 19 8 12 22 10 11 18 11 23 24 1 10 19 1 10 19 15 25 15 25 4 7 4 7 4 6 4 6 5 15 5 15 9 20 21 9 20 21 9 20 21 1 12 22 1 12 22 1 12 22 8 20 21 8 20 21 8 20 21 3 23 24 3 23 24 3 23 24 16 17 16 17 5 7 5 7 29 30 31 29 30 31 -131.6719 -8.9804 109.3265 -12.7378 108.6006 -132.9123 63.6528 176.3127 -60.0498 179.1393 -56.9974 59.9402 32.8944 -86.4597 150.3104 -147.1233 93.5226 -29.7072 179.9947 -0.551 0.0122 179.4665 0.0241 179.9993 -179.9939 -0.0187 179.9672 -0.0086 -0.0006 -179.9765 -179.956 0.039 0.0118 -179.9933 83.6319 -158.2911 -37.1105 -33.3831 84.6939 -154.1255 -156.1525 -38.0755 83.1051 -87.6687 154.2497 28.9394 29.2018 -88.8798 145.8098 152.0752 33.9936 -91.3168 26.8707 -90.1804 149.4299 147.3655 30.3143 -90.0753 -89.5769 153.372 32.9823 62.4162 -58.9536 -179.6235 179.5303 58.1605 -62.5095 -53.989 -175.3588 63.9712 0.0203 179.9965 -179.4332 0.543 179.9518 -0.0432 -0.0257 179.9792 120.0282 0.0636 -119.9133 -59.9955 -179.9601 60.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7764 LenP2D= 25881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.36D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00240 0.00421 0.00597 0.00683 0.00852 0.01279 0.01368 0.01445 0.01516 0.01610 0.01780 0.02154 0.02507 0.03137 0.03659 0.04185 0.04398 0.04447 0.05262 0.05315 0.05537 0.05618 0.06078 0.06188 0.06492 0.07114 0.07216 0.07310 0.07404 0.07753 0.08457 0.08980 0.11429 0.12148 0.13635 0.15191 0.15728 0.15983 0.15998 0.16025 0.16073 0.16341 0.16919 0.17419 0.18481 0.21541 0.21968 0.22704 0.23909 0.24140 0.25020 0.25161 0.25319 0.26891 0.29992 0.30205 0.30802 0.31868 0.32869 0.33395 0.34073 0.34159 0.34206 0.34234 0.34256 0.34261 0.34301 0.34367 0.34580 0.34666 0.36438 0.36739 0.38757 0.40414 0.41882 0.43098 0.43226 0.44915 0.45202 0.46006 0.48972 0.52888 0.53261 0.55943 0.88171 0.90723 RFO step: Lambda=-3.23313805D-08. 1 2 0.00052359 0.00000041 0.00000042 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.74310 2.81023 2.77362 1.87158 2.77305 1.87062 2.39444 2.39336 2.85476 2.64117 2.66233 2.64568 2.70282 1.93713 2.92665 2.91158 2.09815 2.93817 2.08298 2.08645 2.08054 2.90254 2.08096 2.10079 2.09986 2.60440 2.06898 2.77636 2.85207 2.08910 2.08491 2.08856 1.91338 1.90849 1.91094 2.12959 2.01512 2.13663 2.23004 2.02099 2.03213 1.97154 1.85182 1.92631 1.80178 1.94714 1.96044 1.90206 1.87200 1.89676 1.96425 1.86546 1.96201 1.81850 1.93027 1.97666 1.92062 1.94024 1.87778 1.82221 1.95856 1.84292 1.95951 1.94859 1.92670 1.87234 1.93185 1.94178 1.93564 1.88562 1.89635 2.14171 1.99992 2.14152 2.13907 2.15722 1.98687 2.07858 2.14523 2.05928 2.09259 2.19849 1.99210 1.93588 1.94049 1.93185 1.90233 1.85413 1.89666 -1.99543 0.13560 2.26087 -0.45817 1.66838 -2.51493 0.97759 2.93935 -1.21571 2.98380 -1.18540 0.92492 0.08207 -1.99219 2.12891 -2.99564 1.21329 -0.94880 -3.10558 0.02729 -0.03232 3.10054 -0.04152 3.10741 -3.11895 0.02999 3.13900 -0.01002 0.00499 3.13915 3.13762 -0.00826 -0.01159 3.12571 1.49000 -2.73004 -0.62073 -0.50222 1.56093 -2.61295 -2.61113 -0.54799 1.56132 -1.48978 2.66747 0.49306 0.58737 -1.53856 2.57021 2.68722 0.56129 -1.61312 0.23874 -1.83103 2.37361 2.33048 0.26072 -1.81783 -1.84514 2.36828 0.28973 0.95929 -1.15230 3.05435 3.00545 0.89386 -1.18267 -1.09128 3.08031 1.00378 0.01132 3.13779 -3.12084 0.00563 -3.13839 0.00779 0.01758 -3.11942 2.12267 0.00289 -2.10695 -1.03389 3.12952 1.01968 0.00003 0.00006 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00011 0.00007 0.00005 0.00000 0.00005 -0.00001 0.00003 0.00006 0.00007 0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00003 0.00007 -0.00004 -0.00006 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 -0.00007 0.00000 0.00000 -0.00007 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00003 -0.00006 0.00009 -0.00003 0.00005 -0.00006 -0.00005 0.00003 0.00002 0.00002 0.00007 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0.00009 -0.00028 -0.00029 -0.00034 -0.00037 -0.00038 -0.00043 -0.00003 0.00009 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00009 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00009 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00006 0.00001 -0.00004 -0.00007 0.00002 -0.00003 0.00004 0.00004 -0.00001 0.00002 0.00006 0.00000 0.00008 -0.00006 -0.00009 0.00000 -0.00004 -0.00005 0.00006 0.00004 -0.00003 -0.00006 -0.00005 0.00007 0.00001 0.00007 -0.00004 0.00003 0.00004 -0.00007 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00010 0.00013 0.00011 0.00000 0.00005 -0.00003 -0.00049 -0.00042 -0.00050 -0.00095 -0.00100 -0.00104 -0.00037 -0.00038 -0.00042 -0.00038 -0.00038 -0.00043 0.00004 0.00005 0.00005 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-0.00048 -0.00052 -0.00048 -0.00053 2.74317 2.81039 2.77365 1.87157 2.77308 1.87059 2.39444 2.39339 2.85482 2.64117 2.66233 2.64565 2.70281 1.93712 2.92671 2.91156 2.09811 2.93808 2.08296 2.08641 2.08055 2.90247 2.08095 2.10075 2.09979 2.60441 2.06897 2.77632 2.85207 2.08910 2.08490 2.08855 1.91338 1.90843 1.91090 2.12962 2.01508 2.13665 2.23001 2.02109 2.03206 1.97161 1.85175 1.92622 1.80186 1.94717 1.96042 1.90206 1.87200 1.89671 1.96430 1.86545 1.96203 1.81861 1.93024 1.97653 1.92068 1.94012 1.87790 1.82219 1.95844 1.84289 1.95948 1.94865 1.92683 1.87231 1.93167 1.94185 1.93553 1.88580 1.89644 2.14168 2.00000 2.14146 2.13904 2.15725 1.98687 2.07857 2.14516 2.05936 2.09256 2.19847 1.99215 1.93587 1.94045 1.93185 1.90232 1.85413 1.89672 -1.99516 0.13593 2.26118 -0.45822 1.66822 -2.51503 0.97625 2.93811 -1.21708 2.98105 -1.18842 0.92193 0.08222 -1.99206 2.12899 -2.99570 1.21321 -0.94892 -3.10582 0.02677 -0.03235 3.10025 -0.04134 3.10762 -3.11898 0.02999 3.13907 -0.00998 0.00517 3.13930 3.13770 -0.00832 -0.01162 3.12554 1.49039 -2.72953 -0.62019 -0.50183 1.56144 -2.61240 -2.61079 -0.54752 1.56182 -1.49013 2.66731 0.49270 0.58712 -1.53863 2.56994 2.68704 0.56129 -1.61331 0.23827 -1.83154 2.37300 2.33004 0.26023 -1.81842 -1.84555 2.36782 0.28917 0.95939 -1.15189 3.05461 3.00542 0.89414 -1.18254 -1.09115 3.08076 1.00407 0.01133 3.13775 -3.12054 0.00588 -3.13852 0.00782 0.01750 -3.11935 2.12220 0.00246 -2.10743 -1.03441 3.12904 1.01915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.002912 0.000524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.538222e-08 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 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 17 9 11 8 26 12 28 14 16 9 13 14 14 16 27 10 11 18 10 19 20 21 12 22 23 24 15 25 16 17 29 30 31 1.4516 1.4871 1.4677 0.9904 1.4674 0.9899 1.2671 1.2665 1.5107 1.3976 1.4088 1.4 1.4303 1.0251 1.5487 1.5407 1.1103 1.5548 1.1023 1.1041 1.101 1.536 1.1012 1.1117 1.1112 1.3782 1.0949 1.4692 1.5092 1.1055 1.1033 1.1052 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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 20 1 1 1 8 8 12 3 3 3 11 11 23 6 6 15 4 4 6 13 13 16 5 5 7 15 15 15 29 29 30 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 17 17 17 11 26 28 13 14 14 16 27 27 10 11 18 11 18 18 6 10 19 10 19 19 9 20 21 20 21 21 8 12 22 12 22 22 11 23 24 23 24 24 15 25 25 6 7 7 16 17 17 7 15 15 29 30 31 30 31 31 109.6283 109.3487 109.4886 122.0166 115.4577 122.4196 127.7721 115.7942 116.4324 112.9608 106.1014 110.3695 103.2342 111.563 112.3249 108.9801 107.2579 108.6763 112.5433 106.883 112.4149 104.1924 110.5965 113.2542 110.0433 111.1678 107.589 104.4047 112.2174 105.5916 112.2714 111.6459 110.3916 107.2773 110.6869 111.2561 110.9041 108.038 108.6529 122.7109 114.5872 122.6999 122.5595 123.5998 113.8393 119.0941 122.9124 117.9881 119.8965 125.9642 114.1388 110.9178 111.1821 110.6867 108.9952 106.234 108.6707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 26 26 26 28 28 28 13 13 13 14 14 14 9 9 14 14 9 9 13 13 16 16 27 27 14 14 27 27 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 1 1 1 6 6 6 19 19 19 1 1 1 8 8 8 22 22 22 6 6 25 25 13 13 17 17 13 13 13 16 16 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 15 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 17 6 10 19 8 12 22 10 11 18 11 23 24 1 10 19 1 10 19 15 25 15 25 4 7 4 7 4 6 4 6 5 15 5 15 9 20 21 9 20 21 9 20 21 1 12 22 1 12 22 1 12 22 8 20 21 8 20 21 8 20 21 3 23 24 3 23 24 3 23 24 16 17 16 17 5 7 5 7 29 30 31 29 30 -114.3296 7.7695 129.5381 -26.251 95.5914 -144.0949 56.012 168.4125 -69.6552 170.9594 -67.9183 52.9938 4.702 -114.1438 121.9776 -171.6378 69.5164 -54.3622 -177.9365 1.5634 -1.8519 177.6481 -2.3792 178.0416 -178.7027 1.718 179.8517 -0.5741 0.2857 179.8599 179.7722 -0.4735 -0.6642 179.0902 85.3706 -156.4196 -35.5653 -28.7749 89.4348 -149.7108 -149.607 -31.3973 89.4571 -85.3583 152.8349 28.2503 33.6536 -88.1532 147.2623 153.9661 32.1593 -92.4252 13.6785 -104.9101 135.9978 133.5267 14.938 -104.1541 -105.7187 135.6927 16.6006 54.9631 -66.0221 175.0015 172.1995 51.2142 -67.7621 -62.5259 176.4889 57.5126 0.6485 179.7821 -178.8111 0.3224 -179.8165 0.4466 1.0072 -178.7297 121.6198 0.1655 -120.7192 -59.2376 179.308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.11739999999986 AuxInfo=1/0/N:17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:31OOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s10;s10;s11;s12;s12;s13;s2;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.061398 0.000000 2.802427 4.772337 0.000000 4.124870 5.150490 6.663736 0.000000 6.086512 8.426043 7.145801 4.598665 0.000000 2.339829 4.394548 4.451975 2.334633 4.063774 0.000000 4.647682 6.579497 6.500177 2.293482 2.305274 2.371006 0.000000 2.370888 1.425943 3.762557 4.884675 7.477907 3.602994 5.867439 0.000000 1.434697 2.991235 4.017697 2.847557 5.496266 1.433666 3.709598 2.363920 0.000000 2.380862 2.401881 4.330019 3.571980 6.242357 2.460994 4.521806 1.511196 1.519984 0.000000 1.440732 2.414140 2.393194 5.189315 7.164654 3.437138 5.801922 1.522333 2.345118 2.375530 0.000000 2.396881 3.730559 1.418374 6.037988 7.049809 3.934921 6.131992 2.538131 3.296186 3.176890 1.523214 0.000000 2.674933 5.196803 3.845957 3.574770 3.549721 1.388934 2.706344 4.141464 2.425533 3.233260 3.630194 3.585783 0.000000 3.605718 5.253892 5.851085 1.232764 3.610708 1.411370 1.399327 4.678395 2.478318 3.348519 4.738444 5.331994 2.429482 0.000000 3.976964 6.514674 4.786900 4.094510 2.373628 2.413637 2.421965 5.438791 3.687472 4.440042 4.933684 4.698856 1.338759 2.861942 0.000000 4.901480 7.203803 6.176160 3.594085 1.228144 2.835631 1.386639 6.281765 4.268255 5.053439 5.992468 5.990091 2.427919 2.492909 1.487100 0.000000 4.904206 7.554990 4.885209 5.588967 2.846839 3.798436 3.785641 6.359732 4.918000 5.558005 5.672897 5.061691 2.498465 4.356631 1.494992 2.556784 0.000000 3.306933 2.042106 4.029606 5.741807 8.072442 4.418705 6.601811 1.093963 3.332832 2.189040 2.197049 2.668961 4.785360 5.496016 6.011152 6.920204 6.791061 0.000000 2.047997 2.955238 4.834662 2.522803 5.986090 2.079096 3.963382 2.856664 1.096480 2.158390 2.981224 4.189607 3.291016 2.605342 4.447969 4.777745 5.767393 3.906371 0.000000 2.901342 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1S 2S 31 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 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 H 1S|2S|19 H 1S|2S|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 1.13232 0.85935 0.94350 0.91048 1.07628 1.15859 1.20882 0.25138 0.31355 0.37752 1.13228 0.85949 0.94289 0.90790 1.26509 1.03363 1.16888 0.45926 0.24264 0.39611 1.13230 0.85950 0.94446 0.90680 1.35186 0.98729 1.12388 0.51057 0.19555 0.39913 1.13245 0.85924 0.96995 0.84311 1.29230 1.05028 1.06407 0.42531 0.21933 0.38504 1.13245 0.85923 0.97126 0.83950 1.08305 1.29503 1.02674 0.21439 0.42999 0.37060 1.15910 0.83106 0.82667 0.66901 0.97889 0.98306 1.16771 0.07396 0.03376 0.41951 1.15915 0.83105 0.83333 0.70973 0.98220 1.00622 1.15371 0.13334 0.12064 0.45772 1.17435 0.81408 0.74473 0.54596 0.86554 0.82070 0.90441 0.10680 0.00553 0.18841 1.17436 0.81406 0.75331 0.52648 0.78242 0.87820 0.91307 -0.01532 0.08665 0.12663 1.17421 0.81412 0.72991 0.60767 0.87960 0.93985 0.89190 0.06168 0.36019 0.12587 1.17438 0.81395 0.75142 0.52656 0.81440 0.89490 0.87524 0.07380 -0.00526 0.12576 1.17432 0.81418 0.74597 0.60402 0.95866 0.83609 0.83454 0.23956 0.09014 0.11316 1.17430 0.81395 0.76261 0.43574 0.99511 0.84870 0.78695 0.06867 0.10431 0.21206 1.17438 0.81440 0.79047 0.11038 0.85340 0.87589 0.80478 0.16107 0.07289 0.14976 1.17427 0.81399 0.74722 0.40397 0.90752 0.90398 0.81815 -0.09456 -0.08251 0.21851 1.17444 0.81398 0.79128 0.21813 0.90475 0.86802 0.75983 0.10811 0.11807 0.16283 1.17415 0.81433 0.72576 0.71782 0.94142 0.86678 0.94218 0.20103 0.14567 0.23820 0.52414 0.24186 0.51568 0.19046 0.51512 0.24426 0.51263 0.20252 0.51320 0.19821 0.52647 0.27421 0.52212 0.26644 0.51743 0.18803 0.49760 0.15659 0.48520 0.15572 0.49924 0.15204 0.51027 0.24575 0.51429 0.28020 0.50939 0.23811 4.5162 -2.0450 5.1724 7.1646 -113.3995 -93.9572 -100.4830 -2.4425 14.4075 -0.7626 -10.7863 8.6560 2.1303 -2.4425 14.4075 -0.7626 82.5341 -49.8541 -4.3902 20.3812 33.3019 23.9972 -3.7339 13.7878 24.4516 -0.3745 -4273.8152 -1456.1653 -272.4144 -166.4206 144.8219 4.6524 8.5570 -5.3234 1.1478 -754.2149 -638.1251 -311.4570 29.0796 55.2991 19.5393 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 0 228.11739999999986 AuxInfo=1/0/N:17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:31OOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s10;s10;s11;s12;s12;s13;s2;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.017683 0.000000 2.839960 4.801336 0.000000 4.178715 5.220702 6.275300 0.000000 6.289280 8.689451 6.732335 4.685981 0.000000 2.411565 4.617818 4.080614 2.347715 4.113475 0.000000 4.757585 6.748320 6.023051 2.351377 2.335703 2.353583 0.000000 2.392775 1.467735 3.806147 4.566744 7.571509 3.661304 5.767522 0.000000 1.451585 3.167358 3.913217 2.756516 5.622071 1.510673 3.725242 2.448823 0.000000 2.421507 2.515203 4.326590 3.043383 6.391374 2.549622 4.400473 1.548716 1.554815 0.000000 1.487111 2.404677 2.418955 5.025534 7.189481 3.408376 5.703853 1.540741 2.401846 2.421765 0.000000 2.509588 3.738434 1.467435 5.596727 6.855054 3.724743 5.759628 2.554769 3.286431 3.208203 1.535958 0.000000 2.732226 5.435275 3.427671 3.621836 3.644521 1.397647 2.726116 4.370936 2.544467 3.601148 3.659978 3.539712 0.000000 3.695547 5.416960 5.436988 1.267083 3.658075 1.408847 1.400034 4.542179 2.469143 3.123879 4.637346 4.969451 2.459587 0.000000 4.105184 6.781077 4.361577 4.165167 2.438873 2.436122 2.433692 5.661354 3.823264 4.783616 4.982453 4.635207 1.378191 2.898128 0.000000 5.040093 7.434423 5.692922 3.693595 1.266510 2.849938 1.430271 6.340744 4.359651 5.177287 5.962333 5.734546 2.455001 2.541424 1.469186 0.000000 5.030389 7.845716 4.518996 5.674163 2.937481 3.832970 3.819494 6.700816 5.079859 6.045073 5.782491 5.170254 2.537249 4.407151 1.509248 2.552941 0.000000 3.350865 2.126369 4.084473 5.211233 8.039756 4.392929 6.329169 1.110292 3.389644 2.212511 2.215007 2.660546 5.009583 5.193082 6.204580 6.861758 7.173927 0.000000 2.084902 3.377882 4.826722 2.632700 5.994277 2.112892 3.968949 3.109160 1.102266 2.222483 3.197412 4.292984 3.233390 2.665155 4.407282 4.769374 5.704773 4.134308 0.000000 3.053734 3.428321 4.342753 3.049912 5.888662 2.556968 4.040491 2.195592 2.193901 1.104101 2.920696 3.174715 3.461517 2.972336 4.451237 4.748626 5.689351 2.410894 3.027532 0.000000 3.271396 2.675537 5.411002 2.830018 6.866236 3.179634 4.687508 2.226445 2.205872 1.100976 3.369001 4.279330 4.423011 3.349595 5.527923 5.694050 6.887499 2.790823 2.391003 1.779285 0.000000 2.074713 2.456546 2.691204 5.947349 8.117686 4.341492 6.678795 2.199592 3.240328 3.348616 1.101195 2.179559 4.506414 5.598472 5.828233 6.893634 6.499503 2.793237 3.818487 3.967631 4.158067 0.000000 2.834860 4.153643 2.131147 5.000020 6.071638 3.241906 5.003822 2.754880 3.140422 2.921577 2.193972 1.111689 3.092703 4.326531 4.045159 4.993106 4.694007 2.752829 4.234521 2.531031 3.990857 3.106296 0.000000 3.445993 3.905643 2.137858 6.461048 7.822136 4.756041 6.739875 2.842563 4.205233 3.818061 2.156596 1.111197 4.625380 5.931303 5.666459 6.735565 6.123624 2.557955 5.180212 3.744616 4.804527 2.476836 1.805768 0.000000 2.248166 5.122628 2.458698 4.450022 4.592227 2.103693 3.816893 4.104147 2.669567 3.728921 3.058408 2.860558 1.094859 3.402334 2.174508 3.473663 2.811076 4.747645 3.433807 3.730846 4.680634 3.754258 2.718402 3.955307 0.000000 3.769081 0.990398 5.678311 5.153511 9.010001 4.997663 6.936041 2.024442 3.580352 2.678994 3.273714 4.520994 5.984940 5.569297 7.286797 7.775617 8.455973 2.458225 3.649700 3.556359 2.440923 3.439326 4.773544 4.653613 5.818921 0.000000 5.671404 7.442401 7.026306 2.550725 2.524308 3.275032 1.025086 6.515020 4.526586 5.061820 6.601552 6.694370 3.751156 2.063949 3.359808 2.098039 4.638248 7.040251 4.642269 4.672635 5.169508 7.588300 5.894683 7.639177 4.841461 7.520928 0.000000 3.792598 5.630652 0.989890 6.941286 6.903725 4.745147 6.465547 4.555997 4.757375 5.062391 3.287103 2.025457 3.938975 6.035738 4.636500 5.979037 4.542525 4.650523 5.720031 4.908024 6.160570 3.555085 2.453691 2.371133 3.047766 6.481534 7.454859 0.000000 5.790486 8.446351 4.981542 6.162863 2.922896 4.478273 4.177889 7.193744 5.767839 6.528432 6.362072 5.546136 3.270332 4.915830 2.165953 2.846899 1.105502 7.523471 6.482709 6.002216 7.374921 7.137250 4.933668 6.393922 3.590481 9.023104 4.886685 4.819411 0.000000 4.695291 7.552481 3.749226 6.167003 4.020718 4.056264 4.600821 6.447404 5.057747 6.039824 5.335563 4.645660 2.659846 4.922857 2.167582 3.486677 1.103288 6.914167 5.740561 5.776999 6.977510 5.920733 4.370229 5.557128 2.475328 8.260838 5.506828 3.717684 1.798157 0.000000 5.718706 8.623975 5.412184 6.137094 2.920253 4.469543 4.158005 7.567698 5.743375 6.850147 6.628943 6.145968 3.262604 4.894817 2.162831 2.837439 1.105219 8.123721 6.210750 6.572017 7.624870 7.288774 5.730240 7.129916 3.577742 9.227448 4.861207 5.475878 1.768273 1.794286 0.000000 0.7659818 0.3211715 0.2406679 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= 193 193 193 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7757 LenP2D= 25790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.54D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -873.580167181681 -873.250816102198 0.329351079483 -873.867354895427 -0.616538793229 -873.971583895233 -0.104228999807 -874.001538372829 -0.029954477595 -874.007695111447 -0.006156738618 -874.007974166162 -0.000279054715 -874.008011278086 -0.000037111924 -874.008020591448 -0.000009313362 -874.008134044602 -0.000113453154 -874.008133521343 0.000000523259 -874.008134293638 -0.000000772295 -874.008134355191 -0.000000061553 -874.008134384887 -0.000000029695 -874.008134385906 -0.000000001019 -874.008134386011 -0.000000000106 -874.008134386015 -0.000000000004 -874.008134386 17 8.714304482117e+02 -4.646343083899e+03 1.600813451757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77680794e+00 -8.04575477e-01 2.03496535e+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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008917702 -0.002259060 -0.019726333 0.016836530 0.005905879 -0.027076931 -0.005192886 -0.007533926 -0.028873364 0.014483163 0.040691025 -0.004408307 -0.056912926 -0.004220906 0.005040482 -0.030800391 -0.008052261 -0.001285962 0.006063880 0.004458323 -0.000532185 0.005103553 -0.003778326 0.013202700 0.008108872 0.025983217 -0.008138727 -0.005681445 -0.001848777 0.015929028 0.007677265 -0.014248964 0.002569858 0.016538372 0.003668935 0.013061936 0.016585433 -0.003792394 0.002760431 -0.001891305 -0.022400293 -0.000362327 -0.027456341 0.006315075 0.002225127 0.042219262 -0.026982858 -0.000922982 0.001427798 -0.000742504 0.000210410 0.000136444 -0.009828503 0.009578583 -0.005729957 0.006690429 -0.001157306 -0.005583242 -0.002933384 0.003197558 0.001016678 0.004313522 0.001595546 0.006167630 -0.000747710 -0.000569155 -0.008052555 0.009271559 0.010952249 0.010842050 0.004003796 0.010051042 0.010702970 -0.000390945 -0.004465277 0.003889934 0.014357675 0.006394289 -0.002896570 0.007525983 -0.000808244 -0.002391960 -0.017280540 0.000851687 -0.006321907 -0.001642923 0.003726422 0.006259599 -0.002190643 -0.000727506 -0.006230246 -0.002310499 -0.002292743 0.056912926 0.013374841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.034769096970 -874.034775757320 -0.000006660350 -874.034775701441 0.000000055879 -874.034775814187 -0.000000112746 -874.034775820433 -0.000000006246 -874.034775828228 -0.000000007795 -874.034775828403 -0.000000000175 -874.034775828431 -0.000000000029 -874.034775828 8 8.701386867223e+02 -4.622825074351e+03 1.590079454911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.790326 -18.786037 -18.781389 -18.751725 -18.741065 -14.070123 -14.052600 -10.047544 -10.012067 -10.011904 -9.984587 -9.974725 -9.974242 -9.960328 -9.928826 -9.926799 -9.895839 -0.993814 -0.978349 -0.951844 -0.950653 -0.946707 -0.893980 -0.850098 -0.746765 -0.740255 -0.713544 -0.648530 -0.642553 -0.616023 -0.597804 -0.564394 -0.546105 -0.511131 -0.498317 -0.492220 -0.477604 -0.473721 -0.462477 -0.442718 -0.421515 -0.414067 -0.407759 -0.393363 -0.385405 -0.378803 -0.372529 -0.362832 -0.359474 -0.351240 -0.347612 -0.338498 -0.335221 -0.315529 -0.304753 -0.303409 -0.290485 -0.248171 -0.245984 -0.245182 -0.242371 -0.235312 -0.210581 -0.204337 -0.071598 -0.036950 0.005427 0.022164 0.041070 0.046288 0.059569 0.067744 0.077428 0.084603 0.086304 0.099896 0.103639 0.109265 0.117952 0.124027 0.130848 0.136453 0.140326 0.152565 0.163600 0.169326 0.173958 0.181836 0.187249 0.198763 0.205199 0.211197 0.216722 0.223022 0.235555 0.243772 0.258242 0.267415 0.269575 0.281729 0.283533 0.297180 0.304986 0.307917 0.321033 0.323890 0.341361 0.350439 0.354926 0.363085 0.364302 0.377564 0.380369 0.389623 0.396731 0.410925 0.424818 0.433276 0.441565 0.456573 0.469062 0.471565 0.477131 0.493706 0.510767 0.519024 0.543658 0.557331 0.590251 0.596173 0.618535 0.629521 0.642500 0.659720 0.682858 0.714563 0.727379 0.768605 0.775338 0.781256 0.799432 0.802179 0.814150 0.820439 0.827104 0.840855 0.865189 0.870170 0.874429 0.907248 0.913782 0.916854 0.952702 0.960728 0.981419 0.995349 1.015548 1.025846 1.037845 1.048444 1.071188 1.085756 1.102864 1.106165 1.129779 1.139559 1.152354 1.190566 1.205314 1.235886 1.262623 1.272728 1.324574 1.385156 1.451191 1.520781 1.651560 1.680921 1.706250 1.733945 1.793442 22.308878 22.390205 22.422008 22.498938 22.543781 22.550601 22.597185 22.620615 22.629811 22.732246 31.455167 31.484825 41.456593 41.507723 41.535895 41.555490 41.563129 29.116754 29.118973 29.118008 29.117594 29.117508 22.044315 22.043579 15.958510 15.956858 15.960479 15.959622 15.957822 15.959022 15.954428 15.955424 15.954564 15.956390 2.190451 2.347304 2.551039 2.536789 2.596398 2.288480 2.199560 1.680960 1.724754 1.660208 1.624828 1.771363 1.587894 1.719277 1.658464 1.589101 1.566045 1.448862 1.618450 1.403090 1.341762 1.541215 1.333524 1.297319 1.463464 1.708492 1.570418 1.437866 2.151476 1.226130 1.758139 1.549202 1.709831 1.417872 1.569640 1.509301 2.060233 1.670786 2.070835 2.153444 2.190392 2.212454 2.327448 2.180709 2.383683 2.427442 1.793096 1.864631 2.204112 1.670319 1.439235 1.832531 1.842114 2.089739 1.742480 1.649426 1.754217 1.365675 1.347733 1.679911 1.540943 1.513077 1.849608 1.355601 1.673329 1.977755 2.004665 1.376138 1.903524 1.123156 1.386956 2.062244 1.711486 1.474725 1.636907 1.807171 1.367942 1.689698 1.768488 1.211767 1.481519 1.605908 1.507182 1.906805 1.910959 2.120358 1.928180 2.053124 1.979168 1.980074 2.318178 1.729181 2.297664 2.460027 1.894576 1.703420 1.998811 1.714825 2.232091 2.104992 2.037074 1.972998 2.293516 2.068458 1.868768 2.378235 1.880142 1.980112 3.073670 2.728256 2.438959 2.200172 2.156555 2.133918 2.434074 2.349818 2.351060 2.381455 2.728081 2.563512 2.718849 2.638578 2.614291 2.674464 2.680104 2.880019 2.810003 2.843246 2.684523 3.164549 2.649773 2.976085 2.801657 2.859326 3.047182 2.955915 2.926515 3.022882 2.948299 2.768086 2.850398 2.741486 2.822567 2.567314 2.774133 2.810654 2.799388 2.764439 2.933399 2.884409 2.808768 2.937417 2.990445 2.765598 3.108192 3.045111 3.668554 3.318381 3.690462 4.684431 5.116259 5.173152 4.939620 5.223707 57.403422 57.403080 57.410995 57.403477 57.400281 57.395172 57.392808 57.395566 57.373873 57.397649 80.074746 80.075239 105.851758 105.847893 105.844003 105.843192 105.843369 8.701386867223D+02 PT5384.100S 2017-09-10T02:07:47.000+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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.231791 -0.408189 -0.411344 -0.241102 -0.222252 -0.142731 -0.387086 -0.170517 -0.039860 -0.584996 -0.045149 -0.410649 -0.202402 0.192585 0.189457 0.080544 -0.767355 0.234003 0.293863 0.240622 0.284844 0.288590 0.199323 0.211437 0.294540 0.345808 0.359080 0.348725 0.243985 0.205518 0.252498 0.00000 -14.07012 -14.05260 -10.04754 -10.01207 -10.01190 -9.98459 -9.97473 -9.97424 -9.96033 -9.92883 -9.92680 -9.89584 -0.99381 -0.97835 -0.95184 -0.95065 -0.94671 -0.89398 -0.85010 -0.74676 -0.74026 -0.71354 -0.64853 -0.64255 -0.61602 -0.59780 -0.56439 -0.54610 -0.51113 -0.49832 -0.49222 -0.47760 -0.47372 -0.46248 -0.44272 -0.42151 -0.41407 -0.40776 -0.39336 -0.38541 -0.37880 -0.37253 -0.36283 -0.35947 -0.35124 -0.34761 -0.33850 -0.33522 -0.31553 -0.30475 -0.30341 -0.29048 -0.24817 -0.24598 -0.24518 -0.24237 -0.23531 -0.21058 -0.20434 -0.07160 -0.03695 0.00543 0.02216 0.04107 0.04629 0.05957 0.06774 0.07743 0.08460 0.08630 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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 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 H 1S|2S|19 H 1S|2S|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 1.13241 0.85930 0.94858 0.91881 1.09680 1.13821 1.17367 0.29297 0.32009 0.37654 1.13236 0.85943 0.94679 0.91922 1.21652 1.02916 1.18977 0.44866 0.24914 0.43804 1.13237 0.85948 0.94525 0.92363 1.31759 0.98764 1.12749 0.50549 0.22296 0.42139 1.13251 0.85920 0.97038 0.86425 1.26123 1.03257 1.08912 0.42151 0.24310 0.40273 1.13253 0.85917 0.97445 0.85614 1.03623 1.29469 1.04242 0.22865 0.44850 0.37733 1.15921 0.83099 0.82920 0.69567 0.97965 0.97987 1.12740 0.14495 0.04310 0.39657 1.15921 0.83104 0.83199 0.73155 0.98530 0.99666 1.13157 0.14262 0.14230 0.44581 1.17446 0.81408 0.74122 0.57960 0.82994 0.83675 0.87705 0.09254 0.03875 0.14604 1.17452 0.81402 0.75565 0.54095 0.75690 0.83370 0.91624 -0.00043 0.06547 0.14092 1.17428 0.81417 0.72898 0.62807 0.85689 0.93390 0.88499 0.07613 0.29274 0.16087 1.17447 0.81393 0.75131 0.54319 0.81442 0.88910 0.84167 0.10927 0.00314 0.10309 1.17440 0.81424 0.74238 0.62823 0.93167 0.79677 0.86124 0.20312 0.08947 0.13545 1.17440 0.81400 0.76346 0.50711 0.96874 0.83215 0.78569 0.07323 0.11446 0.20514 1.17442 0.81441 0.79092 0.13439 0.84597 0.86476 0.80330 0.14156 0.06189 0.16432 1.17430 0.81408 0.74719 0.40865 0.88754 0.89959 0.82543 -0.09982 -0.09460 0.20679 1.17454 0.81399 0.79021 0.25770 0.87820 0.84248 0.76923 0.09373 0.12221 0.17022 1.17419 0.81435 0.72364 0.73305 0.93686 0.86139 0.93404 0.21294 0.15047 0.23011 0.51552 0.26949 0.51434 0.20111 0.50990 0.25195 0.50853 0.20429 0.51073 0.20218 0.51572 0.27305 0.51294 0.27149 0.49999 0.16613 0.48808 0.17044 0.48214 0.16115 0.48788 0.15908 0.50642 0.25364 0.51012 0.27326 0.50582 0.24647 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.257387 -0.429105 -0.443293 -0.276616 -0.250116 -0.186609 -0.398043 -0.130425 0.002050 -0.551033 -0.043595 -0.376954 -0.238382 0.204043 0.230857 0.087487 -0.771026 0.214986 0.284553 0.238156 0.287182 0.287088 0.211230 0.215567 0.333881 0.341475 0.356712 0.353042 0.239944 0.216620 0.247710 0.00000 1.97177750e+00 -6.34713663e-01 1.35180871e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0118 -1.6133 3.4360 6.2870 -114.6833 -92.3737 -100.3162 -0.2290 15.8586 -3.4903 -12.2256 10.0840 2.1416 -0.2290 15.8586 -3.4903 82.1926 -26.8652 -30.1367 25.2357 43.1169 4.8782 -4.8197 10.7211 2.8381 -10.3789 -4326.6838 -1448.4501 -299.5390 -226.2704 263.0725 -62.1070 -101.0379 69.0775 -43.9177 -720.9841 -673.5932 -303.8006 33.4860 64.0306 -50.3780 0 -874.0347758 9.721E-9 1.778E-5 -9.0894071,7.497215,1.5921921,-0.1702255,11.7904551,-2.5949688 C01 [X(C10H14N2O5)] 1.9717775 -0.6347137 1.3518087 @ -0.000038107 -0.000002277 -0.000031555 0.000020001 0.000008378 0.000001616 -0.000016272 0.000011805 0.000011813 -0.000007319 -0.000027349 -0.000001867 0.000009605 -0.000008219 -0.000006241 -0.000009313 -0.000017355 -0.000027115 0.000009014 0.000004349 -0.000005460 -0.000014575 -0.000008815 0.000006298 -0.000003842 0.000047637 0.000054259 -0.000045885 -0.000014930 -0.000013758 0.000074160 -0.000018049 0.000056836 0.000028185 0.000014682 0.000004768 0.000020919 0.000011087 0.000020818 -0.000010339 0.000018431 0.000006661 -0.000011944 -0.000017163 -0.000002453 0.000003377 0.000010470 0.000005528 0.000003234 -0.000009586 -0.000006611 -0.000001037 -0.000000121 -0.000011155 0.000000947 0.000003190 -0.000000108 0.000002462 0.000006255 -0.000002098 0.000000073 0.000000946 -0.000017973 -0.000001695 0.000009020 -0.000005745 -0.000004332 0.000003638 -0.000017485 -0.000015782 -0.000000427 0.000004727 -0.000010636 -0.000003884 -0.000010697 -0.000017438 -0.000004986 -0.000002189 -0.000010992 -0.000016421 -0.000006193 0.000025681 0.000011962 -0.000003667 0.000008280 -0.000004191 -0.000002191 0.000006090 -0.000001795 0.000000268 0.000007482 -0.000006280 0.000000969 228.11739999999986 AuxInfo=1/0/N:17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:31OOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s10;s10;s11;s12;s12;s13;s2;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000166753 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:31OOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s10;s10;s11;s12;s12;s13;s2;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25036.inp" -scrdir="/scratch/" chk=000166753-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 000166753 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000228 0.000064 0.077443 0.028128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.182436e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.5721838228 198 464 198 64 64 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 31 31 31 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 0 228.11739999999986 AuxInfo=1/0/N:17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:31OOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s10;s10;s11;s12;s12;s13;s2;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.017683 0.000000 2.839961 4.801337 0.000000 4.178715 5.220702 6.275300 0.000000 6.289280 8.689451 6.732336 4.685981 0.000000 2.411565 4.617817 4.080614 2.347716 4.113475 0.000000 4.757584 6.748320 6.023051 2.351377 2.335702 2.353584 0.000000 2.392775 1.467735 3.806147 4.566744 7.571509 3.661303 5.767522 0.000000 1.451584 3.167358 3.913217 2.756516 5.622071 1.510673 3.725242 2.448822 0.000000 2.421506 2.515203 4.326590 3.043383 6.391374 2.549622 4.400472 1.548716 1.554815 0.000000 1.487111 2.404678 2.418955 5.025534 7.189481 3.408376 5.703853 1.540741 2.401846 2.421765 0.000000 2.509588 3.738434 1.467435 5.596727 6.855054 3.724742 5.759628 2.554768 3.286431 3.208203 1.535958 0.000000 2.732226 5.435274 3.427671 3.621836 3.644522 1.397647 2.726117 4.370935 2.544467 3.601148 3.659978 3.539712 0.000000 3.695546 5.416959 5.436988 1.267083 3.658075 1.408847 1.400035 4.542178 2.469142 3.123878 4.637346 4.969450 2.459587 0.000000 4.105184 6.781077 4.361577 4.165167 2.438874 2.436122 2.433692 5.661353 3.823264 4.783616 4.982453 4.635206 1.378191 2.898128 0.000000 5.040093 7.434423 5.692922 3.693595 1.266510 2.849938 1.430271 6.340743 4.359651 5.177287 5.962333 5.734547 2.455002 2.541424 1.469186 0.000000 5.030389 7.845716 4.518996 5.674163 2.937481 3.832970 3.819494 6.700816 5.079859 6.045073 5.782491 5.170254 2.537250 4.407151 1.509248 2.552941 0.000000 3.350865 2.126369 4.084473 5.211233 8.039756 4.392928 6.329170 1.110292 3.389644 2.212512 2.215006 2.660546 5.009582 5.193081 6.204580 6.861758 7.173927 0.000000 2.084902 3.377881 4.826722 2.632700 5.994278 2.112892 3.968950 3.109160 1.102266 2.222483 3.197412 4.292984 3.233391 2.665155 4.407283 4.769375 5.704773 4.134308 0.000000 3.053733 3.428320 4.342753 3.049913 5.888663 2.556969 4.040492 2.195591 2.193901 1.104101 2.920696 3.174715 3.461517 2.972336 4.451237 4.748626 5.689352 2.410894 3.027533 0.000000 3.271396 2.675537 5.411003 2.830018 6.866236 3.179635 4.687509 2.226445 2.205873 1.100976 3.369001 4.279330 4.423011 3.349594 5.527923 5.694051 6.887500 2.790824 2.391004 1.779286 0.000000 2.074713 2.456546 2.691205 5.947349 8.117686 4.341491 6.678794 2.199591 3.240327 3.348616 1.101195 2.179558 4.506414 5.598471 5.828233 6.893634 6.499503 2.793236 3.818486 3.967630 4.158067 0.000000 2.834860 4.153643 2.131148 5.000019 6.071638 3.241905 5.003822 2.754879 3.140421 2.921577 2.193972 1.111689 3.092703 4.326530 4.045159 4.993106 4.694007 2.752829 4.234521 2.531031 3.990857 3.106296 0.000000 3.445993 3.905643 2.137858 6.461048 7.822137 4.756041 6.739876 2.842562 4.205234 3.818061 2.156596 1.111198 4.625380 5.931303 5.666459 6.735566 6.123624 2.557955 5.180213 3.744616 4.804527 2.476835 1.805769 0.000000 2.248166 5.122628 2.458698 4.450021 4.592227 2.103692 3.816893 4.104146 2.669567 3.728921 3.058409 2.860558 1.094859 3.402333 2.174508 3.473663 2.811076 4.747645 3.433807 3.730847 4.680634 3.754258 2.718402 3.955307 0.000000 3.769081 0.990398 5.678312 5.153511 9.010002 4.997663 6.936041 2.024442 3.580352 2.678994 3.273714 4.520994 5.984940 5.569297 7.286797 7.775617 8.455974 2.458225 3.649699 3.556359 2.440923 3.439326 4.773544 4.653613 5.818921 0.000000 5.671403 7.442400 7.026306 2.550724 2.524308 3.275032 1.025086 6.515019 4.526585 5.061819 6.601551 6.694370 3.751156 2.063949 3.359808 2.098039 4.638248 7.040251 4.642269 4.672635 5.169507 7.588299 5.894682 7.639177 4.841461 7.520928 0.000000 3.792598 5.630652 0.989889 6.941286 6.903726 4.745147 6.465547 4.555997 4.757375 5.062391 3.287102 2.025457 3.938975 6.035738 4.636500 5.979037 4.542525 4.650522 5.720031 4.908024 6.160571 3.555085 2.453691 2.371134 3.047766 6.481534 7.454859 0.000000 5.790485 8.446350 4.981542 6.162863 2.922897 4.478272 4.177888 7.193743 5.767839 6.528431 6.362071 5.546135 3.270331 4.915829 2.165952 2.846898 1.105501 7.523470 6.482709 6.002216 7.374920 7.137249 4.933667 6.393922 3.590481 9.023104 4.886685 4.819410 0.000000 4.695291 7.552481 3.749225 6.167003 4.020719 4.056264 4.600821 6.447404 5.057747 6.039824 5.335563 4.645660 2.659846 4.922857 2.167582 3.486677 1.103288 6.914167 5.740561 5.776999 6.977510 5.920733 4.370229 5.557129 2.475328 8.260838 5.506828 3.717684 1.798156 0.000000 5.718705 8.623974 5.412184 6.137093 2.920254 4.469543 4.158005 7.567697 5.743375 6.850146 6.628943 6.145968 3.262604 4.894817 2.162832 2.837439 1.105219 8.123721 6.210751 6.572018 7.624871 7.288774 5.730240 7.129917 3.577742 9.227448 4.861207 5.475878 1.768274 1.794287 0.000000 C10H14N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:17,10,13,12,15,8,11,9,16,14,7,6,3,2,5,4,1/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:31OOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s6;s8s9;s1s8;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s10;s10;s11;s12;s12;s13;s2;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7659818 0.3211715 0.2406679 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= 8515 NPrTT= 43764 LenC2= 7757 LenP2D= 25790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.54D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -873.618693930987 -873.170671371539 0.448022559448 -873.758413399085 -0.587742027546 -874.019840373935 -0.261426974850 -874.030307879131 -0.010467505195 -874.034426622933 -0.004118743803 -874.034710327391 -0.000283704458 -874.034809083447 -0.000098756056 -874.034826971567 -0.000017888120 -874.034827923039 -0.000000951472 -874.034744257696 0.000083665343 -874.034744141253 0.000000116444 -874.034744424158 -0.000000282906 -874.034744758972 -0.000000334814 -874.034744796017 -0.000000037045 -874.034744798960 -0.000000002943 -874.034744799034 -0.000000000073 -874.034744799081 -0.000000000047 -874.034744799094 -0.000000000013 -874.034744799 19 8.701388595181e+02 -4.622825491160e+03 1.590079703020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023960. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 3.44D+02 1.38D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 2.04D+02 2.50D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 4.48D-01 6.93D-02. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 2.87D-04 1.90D-03. 71 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 6.98D-08 3.05D-05. 8 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 6.75D-12 2.57D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 1.32D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.786 15.246 147.920 5.849 -1.296 86.672 326.321 41.997 263.652 29.183 -5.845 150.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2029.900S 2017-09-10T02:16:25.000+02:00 -18.79031 -18.78604 -18.78141 -18.75172 -18.74106 -14.07012 -14.05260 -10.04754 -10.01206 -10.01190 -9.98459 -9.97472 -9.97424 -9.96031 -9.92883 -9.92679 -9.89583 -0.99381 -0.97835 -0.95184 -0.95065 -0.94671 -0.89397 -0.85010 -0.74676 -0.74025 -0.71354 -0.64853 -0.64255 -0.61602 -0.59780 -0.56439 -0.54610 -0.51113 -0.49832 -0.49222 -0.47760 -0.47372 -0.46248 -0.44271 -0.42151 -0.41406 -0.40776 -0.39336 -0.38541 -0.37880 -0.37253 -0.36283 -0.35947 -0.35124 -0.34762 -0.33850 -0.33522 -0.31553 -0.30475 -0.30341 -0.29048 -0.24817 -0.24598 -0.24519 -0.24237 -0.23531 -0.21058 -0.20434 -0.07160 -0.03694 0.00542 0.02215 0.04107 0.04630 0.05958 0.06775 0.07743 0.08461 0.08631 0.09989 0.10365 0.10927 0.11796 0.12403 0.13085 0.13645 0.14033 0.15257 0.16361 0.16933 0.17398 0.18185 0.18726 0.19876 0.20520 0.21121 0.21672 0.22307 0.23556 0.24379 0.25824 0.26747 0.26962 0.28174 0.28355 0.29723 0.30500 0.30791 0.32104 0.32390 0.34135 0.35043 0.35495 0.36308 0.36431 0.37758 0.38037 0.38964 0.39670 0.41093 0.42480 0.43327 0.44158 0.45657 0.46906 0.47161 0.47714 0.49370 0.51078 0.51903 0.54368 0.55733 0.59026 0.59619 0.61855 0.62953 0.64250 0.65971 0.68286 0.71458 0.72738 0.76860 0.77534 0.78125 0.79943 0.80217 0.81415 0.82043 0.82710 0.84087 0.86518 0.87020 0.87444 0.90725 0.91380 0.91686 0.95271 0.96073 0.98142 0.99535 1.01556 1.02583 1.03785 1.04844 1.07120 1.08577 1.10286 1.10616 1.12978 1.13956 1.15234 1.19055 1.20530 1.23587 1.26264 1.27274 1.32457 1.38513 1.45119 1.52081 1.65156 1.68094 1.70625 1.73395 1.79345 22.30889 22.39021 22.42201 22.49894 22.54378 22.55061 22.59719 22.62063 22.62981 22.73226 31.45517 31.48483 41.45660 41.50770 41.53590 41.55550 41.56313 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.257497 -0.429071 -0.443283 -0.276625 -0.250098 -0.186716 -0.398054 -0.130544 0.002312 -0.551294 -0.043308 -0.377082 -0.238298 0.204079 0.230995 0.087413 -0.771085 0.215041 0.284505 0.238218 0.287233 0.286995 0.211240 0.215552 0.333879 0.341483 0.356701 0.353051 0.239944 0.216613 0.247702 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 O O O O O N N C C C C C C C C C C -0.257497 -0.087588 -0.090233 -0.276625 -0.250098 -0.186716 -0.041353 0.084497 0.286816 -0.025843 0.243686 0.049710 0.095581 0.204079 0.230995 0.087413 -0.066826 0.00000 -1.83933848e+00 7.33070770e-01 1.48236990e+00 1.76785979e+02 1.52460940e+01 1.47920145e+02 5.84879960e+00 -1.29563980e+00 8.66722313e+01 -13.1504 -8.7564 -0.0008 -0.0006 0.0003 6.4554 32.8757 40.8743 63.7109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6375 40.8589 63.5702 97.2449 116.6939 123.2401 136.2796 158.0013 182.0754 196.7156 241.6055 269.5446 274.5837 289.4241 296.9211 322.1333 333.6795 378.7309 385.0625 426.4502 456.8071 468.9200 500.1144 552.4056 611.6137 659.5581 704.3690 713.3664 716.8010 738.3610 761.6504 777.0498 805.8246 831.4613 862.1431 930.5459 941.5599 948.2079 970.1437 983.3942 1010.6989 1037.4266 1046.3167 1055.2166 1062.2177 1077.7364 1091.1036 1133.5182 1159.9915 1177.0315 1200.6154 1226.4127 1229.5355 1249.3916 1253.2920 1270.8869 1289.6488 1311.9442 1336.1959 1337.8680 1360.9601 1370.4868 1381.0623 1403.1006 1411.3911 1413.5117 1452.8827 1458.2760 1465.1024 1473.5416 1611.6311 1626.1590 1655.2266 2935.9230 2972.9548 2984.6776 2991.4509 3036.5109 3059.8665 3063.8580 3094.2096 3095.7518 3108.4909 3148.9952 3525.2289 3567.9933 3574.2203 4.1795 6.1493 6.7156 4.4985 4.9437 3.3034 1.1201 4.3204 6.3855 3.5832 4.0683 1.1806 3.3935 1.3411 2.7737 5.5582 5.1322 8.6324 6.0381 3.7024 3.3516 4.5384 3.0217 5.0755 4.8023 4.0728 2.0689 5.4727 5.7879 6.2927 4.7564 2.3248 3.5456 3.2548 3.1833 2.7813 2.4249 1.3685 4.5904 2.0214 1.8262 2.7939 2.7533 1.5277 2.5723 2.4541 3.1680 5.6655 1.2510 1.3143 1.1705 3.2724 1.4194 1.4390 1.4930 1.5489 1.3897 1.4673 1.2582 1.5784 1.5681 1.7491 1.5248 1.3926 2.2772 1.9051 1.0441 1.0868 1.0800 1.0759 5.5289 10.4356 5.7723 1.0555 1.0856 1.0363 1.1047 1.0647 1.0881 1.0974 1.0884 1.1004 1.1015 1.0952 1.0770 1.0663 1.0667 0.0026 0.0060 0.0160 0.0251 0.0397 0.0296 0.0123 0.0635 0.1247 0.0817 0.1399 0.0505 0.1507 0.0662 0.1441 0.3398 0.3367 0.7295 0.5275 0.3967 0.4121 0.5880 0.4453 0.9125 1.0584 1.0439 0.6048 1.6409 1.7522 2.0213 1.6257 0.8270 1.3565 1.3257 1.3941 1.4190 1.2666 0.7249 2.5455 1.1518 1.0991 1.7716 1.7759 1.0022 1.7100 1.6794 2.2221 4.2889 0.9918 1.0728 0.9941 2.8999 1.2643 1.3235 1.3817 1.4740 1.3618 1.4880 1.3235 1.6645 1.7113 1.9356 1.7136 1.6153 2.6727 2.2427 1.2985 1.3617 1.3659 1.3764 8.4610 16.2590 9.3178 5.3606 5.6531 5.4391 5.8244 5.7837 6.0022 6.0695 6.1396 6.2137 6.2712 6.3989 7.8856 7.9977 8.0288 5.3947 0.4874 6.5107 5.8495 1.3809 2.5334 0.5728 11.7588 5.7969 13.1047 4.9125 131.4258 10.7374 118.7981 66.3551 4.3353 20.3788 10.7914 2.5421 5.7477 6.1073 11.3447 35.1446 17.8057 0.3499 6.9124 10.5336 13.1953 4.7725 13.9782 0.4994 109.9061 16.2606 3.8628 12.8769 43.5843 40.3537 14.2957 74.2307 18.3939 13.5289 69.9559 57.4828 3.3366 54.6172 43.0347 23.0694 12.7465 59.0266 7.2789 32.8475 9.0709 5.4420 38.3220 62.3552 201.6905 5.8134 16.3906 2.4443 41.3430 1.8330 11.8138 1.4718 47.6166 38.4880 23.3279 11.5827 13.2269 9.8178 3.4123 189.2456 293.2995 566.8789 39.2678 50.5367 24.6385 69.8030 13.5849 9.4796 15.8430 14.0829 15.3557 13.0271 33.7598 53.3229 8.4841 7.2458 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.00 -0.04 -0.05 0.07 -0.04 0.12 -0.06 0.15 -0.02 0.03 0.12 -0.05 0.07 0.08 -0.02 0.01 -0.03 -0.04 0.05 0.11 0.01 -0.03 -0.03 -0.01 -0.01 -0.09 -0.03 -0.10 -0.13 0.04 -0.01 0.04 0.15 -0.11 0.10 -0.01 0.00 -0.12 -0.03 0.03 0.07 -0.02 0.02 -0.09 -0.04 0.05 0.04 -0.02 0.01 -0.19 0.05 -0.09 -0.01 0.02 0.04 -0.13 -0.01 -0.22 -0.11 -0.08 -0.08 -0.24 0.04 0.09 0.11 0.19 -0.20 -0.01 0.22 -0.15 0.20 -0.01 -0.02 -0.18 -0.08 0.06 -0.10 -0.05 0.07 0.19 0.24 -0.14 0.21 -0.04 0.09 -0.20 -0.01 -0.01 -0.27 0.00 -0.05 -0.17 -0.05 -0.09 -0.07 -0.07 0.08 0.23 0.20 -0.06 -0.17 0.05 -0.04 -0.17 -0.08 0.08 0.16 -0.02 -0.04 -0.08 -0.01 0.02 -0.04 0.06 0.04 0.09 -0.02 -0.06 -0.05 0.02 -0.03 -0.01 0.05 0.00 0.00 0.18 0.01 -0.08 -0.06 -0.02 -0.01 0.01 -0.02 -0.11 -0.08 0.02 0.07 -0.06 0.04 0.07 -0.14 0.05 0.16 0.18 0.10 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