Gaussian 09 GINC-KIMIK2071 CBGUSER 000291210 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,7,17,8,11,12,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s8;s13;s14;s15s18;s16s19;s6;s7;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16682.inp" -scrdir="/scratch/" chk=000291210.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291210 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 3 3 5 17 7 9 10 8 11 12 22 8 23 24 17 25 11 13 12 14 15 16 18 26 19 27 20 28 21 29 20 30 21 31 32 33 1.2169 1.2179 1.5337 1.1546 1.5611 1.526 1.5253 1.5692 1.5177 1.5174 1.1088 1.5512 1.1092 1.1076 1.4607 1.1245 1.4208 1.3878 1.4205 1.3878 1.3878 1.388 1.4059 1.0912 1.4057 1.0913 1.4057 1.0883 1.4055 1.0884 1.3939 1.0902 1.3941 1.09 1.0899 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 3 7 7 9 8 8 8 11 11 12 5 5 5 8 8 23 6 6 6 7 7 17 5 5 11 5 5 12 6 6 9 6 6 10 9 9 18 10 10 19 11 11 20 12 12 21 13 13 20 14 14 21 15 15 18 16 16 19 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 2 5 5 7 9 10 9 10 10 11 12 22 12 22 22 8 23 24 23 24 24 7 17 25 17 25 25 11 13 13 12 14 14 9 15 15 10 16 16 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 18 32 32 19 33 33 125.0248 117.8564 117.1181 109.4954 112.3605 112.9295 107.6697 107.182 106.9366 105.5634 107.4787 111.0226 106.6726 112.9487 112.7198 109.7316 109.552 109.9743 111.5842 110.5154 105.4027 109.7152 110.2708 108.1609 111.327 109.0027 108.288 112.0274 127.597 120.3743 111.907 127.6695 120.4233 113.9227 125.5865 120.4907 114.066 125.4785 120.4555 118.9097 121.5057 119.5757 118.888 121.4556 119.649 118.9421 120.9795 120.0773 118.9392 120.9909 120.0699 120.7211 119.2189 120.0592 120.7124 119.2339 120.0536 120.5581 119.4268 120.0143 120.5749 119.4062 120.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 4 4 17 17 8 8 16 16 -1 -2 180.2657 estimate D2E/DX2|estimate D2E/DX2 180.4765 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 1 1 1 2 2 2 3 3 3 9 9 9 10 10 10 3 3 7 7 10 10 3 3 7 7 9 9 11 11 11 12 12 12 22 22 22 8 8 12 12 22 22 8 8 11 11 22 22 5 5 5 23 23 23 24 24 24 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 9 9 6 6 10 10 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 31 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 7 9 10 7 9 10 8 23 24 8 23 24 8 23 24 11 13 11 13 11 13 12 14 12 14 12 14 7 17 25 7 17 25 7 17 25 9 15 9 15 9 15 10 16 10 16 10 16 6 17 25 6 17 25 6 17 25 6 15 6 15 18 26 18 26 6 16 6 16 19 27 19 27 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 18 32 18 32 19 33 19 33 15 32 15 32 16 33 16 33 -177.0003 63.4087 -57.6583 3.2945 -116.2964 122.6366 -177.8262 59.3465 -56.0559 -55.3919 -178.2192 66.3784 59.3492 -63.4781 -178.8804 179.48 -0.9475 58.8309 -121.5965 -56.073 123.4996 -179.4604 0.4258 -58.7903 121.0958 56.441 -123.6729 59.2274 -177.8029 -59.5607 -54.347 68.6226 -173.1352 -178.0448 -55.0752 63.1671 -59.8882 120.2051 54.2463 -125.6605 178.6234 -1.2834 58.9422 -121.1106 -53.8844 126.0628 -178.4021 1.5452 -2.9749 -125.3186 115.2926 118.6424 -3.7013 -123.0901 -124.4209 113.2354 -6.1534 0.4019 -179.6861 -179.2056 0.7064 179.7542 -1.3305 -0.7051 178.2103 -1.1104 178.9394 178.9941 -0.9561 -179.062 1.9342 0.8155 -178.1883 179.6555 0.0467 -0.2456 -179.8544 -179.5266 0.5583 0.4175 -179.4975 0.2653 179.9461 -178.6714 1.0094 -0.1647 179.9371 178.8575 -1.0407 -0.1957 -179.8895 179.4167 -0.2771 0.2341 -179.8659 -179.85 0.05 0.1893 179.8813 -179.4888 0.2032 -0.3665 179.7341 179.5309 -0.3686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10459 LenP2D= 35142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.00414 0.01138 0.01213 0.01418 0.01451 0.01573 0.01835 0.02051 0.02061 0.02092 0.02093 0.02098 0.02102 0.02132 0.02134 0.02157 0.02160 0.02170 0.02197 0.02218 0.03841 0.04566 0.04739 0.05140 0.05234 0.05877 0.06026 0.06260 0.07057 0.07469 0.07797 0.08100 0.08288 0.08679 0.09060 0.11016 0.12095 0.14784 0.15668 0.15998 0.15999 0.16000 0.16000 0.16001 0.16016 0.16053 0.17601 0.19359 0.20614 0.21994 0.22018 0.22677 0.22814 0.24534 0.24775 0.25134 0.25181 0.25627 0.26954 0.27847 0.28725 0.28972 0.30605 0.30660 0.31948 0.32666 0.32813 0.32925 0.34663 0.34796 0.34809 0.34815 0.34846 0.34912 0.34977 0.35010 0.35681 0.36933 0.38549 0.41693 0.41884 0.43568 0.43633 0.45502 0.45688 0.46583 0.46646 0.47567 0.48350 0.67945 0.96513 1.27359 RFO step: Lambda=-1.56374877D-06. 1 2 3 0.00118757 0.00000195 0.00000000 0.00000184 0.00000032 0.00000032 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 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.43147 2.42985 2.89820 2.25459 2.96612 2.90646 2.90642 3.00725 2.88065 2.87847 2.08161 2.97652 2.08058 2.08104 2.78367 2.09018 2.68476 2.65880 2.68445 2.65851 2.65958 2.65899 2.67671 2.06746 2.67631 2.06757 2.67589 2.07101 2.67482 2.07046 2.67105 2.06962 2.67094 2.06962 2.06981 2.06964 2.16847 2.04553 2.06918 1.91956 1.94693 1.94578 1.88395 1.86943 1.89548 1.82869 1.87124 1.92730 1.89384 1.96750 1.96773 1.89522 1.90255 1.91428 1.93962 1.92955 1.88245 1.90691 1.94410 1.87292 1.95701 1.90410 1.87632 1.94529 2.23158 2.10611 1.94517 2.23026 2.10717 1.98879 2.19702 2.09728 1.98913 2.19719 2.09685 2.07655 2.11234 2.09411 2.07551 2.11311 2.09442 2.08460 2.09663 2.10195 2.08435 2.09684 2.10198 2.10457 2.08664 2.09194 2.10463 2.08652 2.09203 2.09725 2.09330 2.09263 2.09785 2.09295 2.09238 3.14188 3.16104 -3.13527 1.05809 -1.06431 0.00678 -2.08305 2.07774 -3.10067 1.06703 -0.99039 -0.97294 -3.08842 1.13734 1.06521 -1.05028 -3.10770 -3.11718 0.04569 1.05527 -2.06505 -0.96589 2.19697 3.13196 -0.04676 -1.05055 2.05392 0.97998 -2.19873 1.06014 -3.05137 -1.00208 -0.95009 1.22159 -3.01231 -3.09996 -0.92829 1.12100 -1.06154 2.06482 0.93287 -2.22395 3.12515 -0.03167 1.04767 -2.08662 -0.91864 2.23025 -3.11079 0.03810 -0.06948 -2.23357 1.97313 2.02305 -0.14104 -2.21752 -2.17032 1.94877 -0.12771 0.00571 -3.12162 3.12778 0.00045 3.11887 -0.04354 0.00030 3.12107 -0.02952 3.10524 -3.13698 -0.00222 -3.10258 0.05714 -0.00118 -3.12465 -3.12799 0.01949 -0.00250 -3.13820 3.13782 0.00157 0.00394 -3.13231 0.00103 3.13355 -3.11997 0.01255 0.00284 -3.13546 3.12651 -0.01179 0.00381 -3.13448 3.13950 0.00121 -0.00229 3.14117 3.13395 -0.00578 -0.00310 3.13519 -3.13559 0.00270 -0.00113 3.13860 3.13717 -0.00629 0.00021 0.00016 0.00007 0.00047 -0.00002 -0.00020 -0.00004 -0.00004 -0.00001 -0.00004 0.00005 -0.00006 0.00001 -0.00003 -0.00001 0.00010 -0.00001 -0.00008 0.00000 -0.00002 -0.00005 -0.00003 -0.00006 0.00005 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00006 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00036 -0.00014 -0.00022 -0.00001 -0.00011 0.00005 0.00005 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00005 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00011 0.00011 -0.00003 0.00002 0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00002 -0.00006 0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00003 0.00005 -0.00030 -0.00005 -0.00003 0.00000 -0.00005 -0.00004 0.00000 0.00009 0.00008 0.00006 -0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00000 -0.00004 -0.00005 0.00001 0.00001 -0.00005 -0.00006 -0.00004 -0.00005 -0.00002 -0.00002 0.00006 0.00006 -0.00003 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 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0.00028 -0.00044 0.00017 -0.00004 0.00057 0.00033 -0.00037 0.00010 -0.00060 0.00039 -0.00021 0.00026 -0.00034 -0.00030 0.00041 -0.00022 0.00049 -0.00010 -0.00015 -0.00053 0.00016 0.00013 -0.00011 0.00017 0.00006 0.00011 0.00010 0.00000 -0.00034 0.00007 0.00006 0.00003 -0.00007 -0.00007 0.00003 -0.00009 -0.00003 -0.00002 -0.00002 0.00002 0.00007 0.00004 0.00006 0.00006 0.00007 0.00006 0.00007 0.00013 0.00001 0.00012 0.00001 0.00002 0.00002 0.00041 -0.00025 -0.00016 0.00012 -0.00008 -0.00008 0.00020 0.00001 -0.00016 -0.00004 0.00007 0.00001 -0.00001 -0.00005 0.00001 0.00000 -0.00018 -0.00008 0.00017 0.00015 -0.00007 0.00003 0.00009 -0.00011 0.00005 0.00003 -0.00010 0.00004 -0.00017 0.00013 -0.00006 -0.00014 0.00020 -0.00008 0.00011 -0.00003 -0.00001 0.00010 -0.00009 -0.00008 0.00005 0.00003 -0.00011 0.00009 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00006 0.00009 -0.00002 -0.00007 0.00010 0.00002 -0.00010 0.00007 0.00001 -0.00009 0.00008 0.00074 0.00029 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-0.00001 -0.00007 0.00005 0.00027 0.00002 -0.00012 0.00008 -0.00009 -0.00009 -0.00008 -0.00007 0.00007 -0.00006 0.00001 -0.00002 0.00004 -0.00003 0.00004 0.00008 -0.00002 0.00007 -0.00001 -0.00004 -0.00004 0.00115 -0.00041 -0.00074 -0.00028 -0.00085 0.00013 0.00038 0.00078 -0.00008 0.00015 -0.00007 -0.00001 -0.00016 0.00010 0.00000 -0.00037 0.00025 -0.00003 -0.00005 -0.00015 0.00036 0.00014 -0.00023 0.00036 -0.00002 0.00008 -0.00032 -0.00025 -0.00002 0.00028 -0.00037 0.00023 0.00013 -0.00007 0.00017 -0.00010 0.00003 -0.00002 -0.00001 -0.00022 0.00019 0.00005 -0.00016 0.00014 0.00003 -0.00009 0.00011 -0.00002 -0.00007 0.00006 0.00000 0.00003 -0.00017 0.00013 0.00008 -0.00023 0.00015 0.00009 -0.00021 0.00011 0.00002 -0.00017 0.00015 0.00096 -0.00402 -0.00327 -0.00301 -0.00240 -0.00426 -0.00400 -0.00339 0.00033 0.00047 -0.00010 -0.00064 -0.00051 -0.00107 -0.00014 0.00000 -0.00057 -0.00058 -0.00122 0.00004 -0.00059 -0.00104 -0.00167 -0.00012 -0.00021 0.00011 0.00002 0.00092 0.00083 -0.00041 -0.00049 -0.00078 -0.00026 -0.00035 -0.00064 -0.00021 -0.00030 -0.00058 -0.00014 0.00031 -0.00023 0.00022 -0.00028 0.00017 0.00018 0.00027 0.00012 0.00022 0.00011 0.00021 0.00057 0.00078 0.00113 0.00061 0.00082 0.00117 0.00093 0.00113 0.00149 0.00045 0.00003 0.00102 0.00060 -0.00019 0.00068 -0.00086 0.00000 -0.00037 -0.00046 -0.00030 -0.00038 0.00069 -0.00017 0.00058 -0.00027 -0.00025 -0.00090 0.00022 -0.00043 -0.00032 0.00011 -0.00022 0.00021 0.00032 0.00041 -0.00054 -0.00045 -0.00019 -0.00023 0.00066 0.00061 -0.00077 0.00011 -0.00011 0.00077 0.00061 -0.00047 0.00018 -0.00090 0.00050 -0.00038 0.00041 -0.00047 -0.00041 0.00066 -0.00036 0.00071 2.43165 2.43002 2.89914 2.25497 2.96586 2.90605 2.90585 3.00707 2.88064 2.87861 2.08172 2.97639 2.08058 2.08097 2.78372 2.09044 2.68478 2.65868 2.68453 2.65842 2.65949 2.65891 2.67664 2.06753 2.67624 2.06758 2.67587 2.07105 2.67479 2.07050 2.67113 2.06961 2.67101 2.06961 2.06977 2.06960 2.16962 2.04512 2.06844 1.91927 1.94608 1.94591 1.88433 1.87022 1.89539 1.82883 1.87116 1.92728 1.89369 1.96759 1.96773 1.89485 1.90280 1.91425 1.93957 1.92940 1.88281 1.90704 1.94388 1.87329 1.95699 1.90418 1.87600 1.94505 2.23156 2.10639 1.94480 2.23049 2.10730 1.98872 2.19719 2.09718 1.98916 2.19717 2.09683 2.07633 2.11253 2.09416 2.07535 2.11325 2.09445 2.08451 2.09673 2.10193 2.08429 2.09690 2.10198 2.10461 2.08647 2.09207 2.10471 2.08629 2.09218 2.09735 2.09309 2.09273 2.09787 2.09278 2.09253 3.14284 3.15702 -3.13854 1.05508 -1.06670 0.00251 -2.08706 2.07435 -3.10034 1.06750 -0.99048 -0.97359 -3.08893 1.13627 1.06507 -1.05028 -3.10827 -3.11776 0.04447 1.05531 -2.06564 -0.96693 2.19530 3.13184 -0.04696 -1.05044 2.05394 0.98091 -2.19789 1.05974 -3.05186 -1.00286 -0.95035 1.22124 -3.01295 -3.10017 -0.92858 1.12041 -1.06169 2.06513 0.93264 -2.22373 3.12487 -0.03149 1.04785 -2.08635 -0.91852 2.23047 -3.11067 0.03831 -0.06891 -2.23280 1.97426 2.02366 -0.14022 -2.21635 -2.16939 1.94991 -0.12622 0.00616 -3.12159 3.12880 0.00105 3.11868 -0.04286 -0.00057 3.12107 -0.02989 3.10478 -3.13728 -0.00261 -3.10189 0.05697 -0.00060 -3.12492 -3.12825 0.01859 -0.00227 -3.13863 3.13751 0.00168 0.00372 -3.13210 0.00134 3.13396 -3.12051 0.01210 0.00266 -3.13569 3.12717 -0.01118 0.00304 -3.13436 3.13938 0.00197 -0.00168 3.14070 3.13413 -0.00667 -0.00260 3.13481 -3.13518 0.00223 -0.00154 3.13927 3.13680 -0.00558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000474 0.000063 0.007917 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.110527e-06 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 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 3 3 5 17 7 9 10 8 11 12 22 8 23 24 17 25 11 13 12 14 15 16 18 26 19 27 20 28 21 29 20 30 21 31 32 33 1.2867 1.2858 1.5337 1.1931 1.5696 1.538 1.538 1.5914 1.5244 1.5232 1.1015 1.5751 1.101 1.1012 1.4731 1.1061 1.4207 1.407 1.4205 1.4068 1.4074 1.4071 1.4165 1.0941 1.4162 1.0941 1.416 1.0959 1.4155 1.0956 1.4135 1.0952 1.4134 1.0952 1.0953 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 1 1 2 3 3 3 7 7 9 8 8 8 11 11 12 5 5 5 8 8 23 6 6 6 7 7 17 5 5 11 5 5 12 6 6 9 6 6 10 9 9 18 10 10 19 11 11 20 12 12 21 13 13 20 14 14 21 15 15 18 16 16 19 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 2 5 5 7 9 10 9 10 10 11 12 22 12 22 22 8 23 24 23 24 24 7 17 25 17 25 25 11 13 13 12 14 14 9 15 15 10 16 16 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 18 32 32 19 33 33 124.2445 117.2 118.5555 109.9825 111.5508 111.4852 107.9425 107.1106 108.6028 104.776 107.2139 110.4259 108.5093 112.7293 112.7425 108.5878 109.0082 109.6803 111.1322 110.555 107.8564 109.2577 111.3889 107.3106 112.1287 109.0968 107.5053 111.4571 127.8603 120.6715 111.4501 127.7843 120.7318 113.949 125.88 120.1653 113.9687 125.8895 120.1405 118.9773 121.0284 119.9836 118.918 121.0724 120.0014 119.4387 120.1278 120.4326 119.4246 120.1401 120.4345 120.5831 119.5557 119.8592 120.5866 119.5489 119.8643 120.1638 119.9373 119.8987 120.198 119.9173 119.8847 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A64 4 17 8 16 -1 180.0162 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 1 1 1 2 2 2 3 3 3 9 9 9 10 10 10 3 3 7 7 10 10 3 3 7 7 9 9 11 11 11 12 12 12 22 22 22 8 8 12 12 22 22 8 8 11 11 22 22 5 5 5 23 23 23 24 24 24 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 9 9 6 6 10 10 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 7 9 10 7 9 10 8 23 24 8 23 24 8 23 24 11 13 11 13 11 13 12 14 12 14 12 14 7 17 25 7 17 25 7 17 25 9 15 9 15 9 15 10 16 10 16 10 16 6 17 25 6 17 25 6 17 25 6 15 6 15 18 26 18 26 6 16 6 16 19 27 19 27 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 18 32 18 32 19 33 19 33 15 32 15 32 16 33 16 -179.6376 60.6239 -60.9803 0.3884 -119.3501 119.0457 -177.6552 61.1365 -56.7451 -55.7455 -176.9537 65.1646 61.0319 -60.1763 -178.058 -178.6011 2.6177 60.4626 -118.3186 -55.3416 125.8772 179.4478 -2.6789 -60.1922 117.681 56.149 -125.9778 60.7418 -174.8304 -57.4149 -54.4361 69.9917 -172.5928 -177.6148 -53.1871 64.2284 -60.822 118.3056 53.4493 -127.423 179.0579 -1.8145 60.0273 -119.5546 -52.634 127.784 -178.2349 2.1832 -3.9809 -127.9743 113.0519 115.9125 -8.081 -127.0547 -124.35 111.6565 -7.3172 0.327 -178.8554 179.2083 0.0259 178.6982 -2.4944 0.017 178.8244 -1.6911 177.9173 -179.7358 -0.1274 -177.7646 3.2739 -0.0676 -179.029 -179.2209 1.1166 -0.143 -179.8056 179.784 0.0899 0.2257 -179.4684 0.0589 179.5391 -178.7613 0.7189 0.1629 -179.6486 179.1357 -0.6757 0.2184 -179.5923 179.8798 0.0691 -0.1311 179.9757 179.5622 -0.3311 -0.1776 179.6332 -179.6563 0.1546 -0.0645 179.8288 179.7464 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13260 0.85889 0.98104 0.92918 1.03222 1.13957 1.17599 0.32948 0.29335 0.30612 1.13261 0.85889 0.98480 0.91022 1.06059 1.34663 0.93950 0.34750 0.40445 0.16477 1.15953 0.83046 0.89719 0.58744 0.97698 1.02195 0.96958 0.28727 0.18450 0.04235 1.16035 0.82965 0.94695 0.73325 1.05769 0.85026 0.83992 0.15875 0.19765 0.20223 1.17435 0.81351 0.72516 0.67752 0.90751 0.76437 0.89893 0.01893 0.02469 0.02240 1.17426 0.81384 0.71414 0.75161 0.88322 0.92486 0.84083 0.16802 0.25710 0.13069 1.17429 0.81410 0.72357 0.66699 0.94582 0.83473 0.87938 0.27884 0.09438 0.13595 1.17430 0.81405 0.72517 0.59872 0.86053 0.90107 0.87927 0.04521 0.08008 0.02308 1.17431 0.81375 0.75194 0.36872 0.90594 0.89429 0.81702 -0.13494 -0.02816 0.12675 1.17431 0.81375 0.75143 0.38328 0.84319 0.94054 0.83446 0.04321 -0.11417 0.02677 1.17433 0.81373 0.75326 0.36269 0.89612 0.89907 0.81647 -0.09134 -0.15638 0.11494 1.17432 0.81377 0.75277 0.37198 0.86529 0.89343 0.85391 0.02362 -0.19015 0.04612 1.17433 0.81399 0.74989 0.57351 0.91026 0.93217 0.79783 0.04129 0.18362 0.21885 1.17433 0.81399 0.75044 0.56705 0.85245 0.95015 0.83756 0.09816 0.18053 0.15854 1.17433 0.81399 0.75061 0.56484 0.91562 0.92168 0.80251 0.10037 0.22824 0.22216 1.17434 0.81399 0.75174 0.56118 0.85338 0.94547 0.83910 0.15119 0.20323 0.17849 1.17458 0.81360 0.78381 0.30797 0.93692 0.80826 0.80556 0.13536 0.22487 0.22237 1.17438 0.81411 0.75489 0.52942 0.93197 0.89891 0.79055 0.14662 0.01759 0.18672 1.17438 0.81410 0.75511 0.52907 0.84971 0.93789 0.83351 0.13784 0.06996 0.14555 1.17439 0.81412 0.75568 0.52236 0.91961 0.90616 0.79454 0.07751 0.04958 0.21643 1.17439 0.81412 0.75609 0.52181 0.85949 0.91773 0.84289 0.18609 -0.04048 0.19643 0.51237 0.20930 0.50747 0.21419 0.50928 0.21960 0.50211 0.21679 0.51531 0.22563 0.51491 0.22501 0.51886 0.22431 0.51842 0.22857 0.51742 0.24544 0.51753 0.24634 0.51794 0.24641 0.51790 0.24683 2.6443 2.0713 2.7620 4.3487 -120.8274 -123.1746 -123.9725 13.7246 -9.8017 2.1824 1.8308 -0.5164 -1.3144 13.7246 -9.8017 2.1824 77.7718 23.2918 10.9119 6.1657 -38.9029 59.8594 -3.1039 8.9613 37.0505 -12.4067 -2865.4156 -1963.5132 -1486.0644 117.5865 -81.9546 129.4393 -3.7066 -55.9400 -30.6948 -841.9991 -720.2782 -594.7996 86.9931 -41.3530 65.5188 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,7,17,8,11,12,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s8;s13;s14;s15s18;s16s19;s6;s7;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273953 0.000000 1.286677 1.285822 0.000000 6.970836 5.975322 5.890813 0.000000 2.410740 2.427085 1.533662 4.732319 0.000000 4.842670 4.899956 4.135668 3.564535 2.602407 0.000000 3.731979 2.706862 2.541858 3.580078 1.569604 2.582024 0.000000 4.957423 4.269594 3.917202 2.666016 2.553576 1.591369 1.575108 0.000000 2.994759 3.502496 2.539799 5.460867 1.538033 2.469891 2.513284 2.896595 0.000000 2.996433 3.499433 2.538791 4.519489 1.538009 2.469048 2.499930 2.938606 2.498048 0.000000 4.307097 4.695566 3.797935 4.930404 2.445939 1.524376 2.913670 2.468512 1.420713 2.859222 0.000000 4.312533 4.689289 3.797164 3.861280 2.445683 1.523220 2.893694 2.507464 2.866840 1.420549 2.473494 0.000000 3.051636 3.882303 2.982210 6.806019 2.646009 3.791966 3.655302 4.184607 1.406977 3.690698 2.457103 4.195716 0.000000 3.053700 3.875012 2.978990 5.365180 2.644992 3.791278 3.636745 4.238222 3.690637 1.406821 4.186522 2.457562 4.660304 0.000000 5.339037 5.888486 4.986985 5.943428 3.775113 2.611371 4.210280 3.594815 2.451257 4.184946 1.407391 3.662423 2.845650 5.437815 0.000000 5.347822 5.877328 4.985222 4.208779 3.774219 2.610164 4.181885 3.642320 4.196144 2.450536 3.664485 1.407076 5.453149 2.845999 4.625280 0.000000 6.000277 5.102305 4.919987 1.193076 3.673165 2.532227 2.529597 1.473056 4.296485 3.654129 3.797095 3.047257 5.626310 4.703191 4.856846 3.736959 0.000000 4.389447 5.264532 4.397490 7.569108 3.904196 4.336158 4.751015 4.928125 2.432469 4.788400 2.817974 4.984355 1.416451 5.809303 2.452420 6.135116 6.385705 0.000000 4.395662 5.252942 4.394018 5.614916 3.902645 4.334724 4.724447 4.989273 4.792605 2.431412 4.976999 2.817647 5.815742 1.416241 6.121192 2.452297 5.171371 6.819188 0.000000 5.368399 6.122392 5.224865 7.202485 4.343932 3.882385 4.977400 4.694816 2.817264 4.988723 2.438206 4.773619 2.457942 6.137804 1.416021 5.789664 6.067267 1.413458 6.952471 0.000000 5.377387 6.108607 5.221656 5.103524 4.342087 3.880466 4.945831 4.752370 4.997710 2.815754 4.771067 2.437268 6.151210 2.457750 5.782774 1.415452 4.765845 6.962086 1.413399 6.805233 0.000000 5.912760 5.982483 5.236950 3.574194 3.703875 1.101540 3.545490 2.229214 3.426399 3.425568 2.198793 2.197931 4.641493 4.640986 2.777836 2.777002 2.750521 4.932931 4.931772 4.182256 4.180739 0.000000 3.991582 2.650915 2.779623 3.330029 2.191248 3.300690 1.100998 2.223417 3.469346 2.718476 3.898385 3.245133 4.594558 3.525382 5.241025 4.326017 2.554827 5.776875 4.538616 6.047293 4.872512 4.196771 0.000000 3.978663 2.590976 2.754567 4.231772 2.200139 3.354346 1.101240 2.216244 2.787556 3.465383 3.340901 3.910319 3.601344 4.567567 4.446049 5.240192 3.208930 4.642482 5.747216 4.996405 6.027845 4.255103 1.780025 0.000000 5.558803 4.760312 4.507099 3.174333 3.234806 2.191652 2.200984 1.106074 3.183390 3.899376 2.635120 3.449957 4.255127 5.249766 3.423259 4.578992 2.091283 4.776626 6.048207 4.435912 5.773683 2.558406 2.981243 2.327446 0.000000 2.499045 3.456055 2.666796 7.418480 2.928351 4.652390 4.013373 4.868093 2.182533 4.056547 3.453890 4.852449 1.094055 4.796497 3.939555 6.103403 6.262062 2.179953 6.058311 3.446655 6.618918 5.587241 4.807280 3.847642 5.000413 0.000000 2.497537 3.451188 2.663498 6.123597 2.927743 4.651899 4.000173 4.917395 4.053427 2.182902 4.841871 3.454507 4.791925 1.094109 6.085867 3.940006 5.449082 6.046645 2.180001 6.601351 3.446680 5.586808 3.800022 4.771043 5.875851 4.675123 0.000000 6.340007 6.821224 5.943504 5.948434 4.620198 2.865405 4.869767 3.932348 3.445590 4.827233 2.174898 4.011107 3.941576 6.072184 1.095933 4.739005 4.978254 3.447553 6.568081 2.185933 6.001151 2.587275 5.849560 5.167366 3.684628 5.035462 6.836379 0.000000 6.351418 6.807666 5.941882 4.207460 4.619262 2.864529 4.838072 3.967010 4.843393 3.444770 4.020814 2.174502 6.095143 3.941615 4.751121 1.095639 3.884413 6.593660 3.447085 6.021672 2.185196 2.587021 5.040083 5.854035 4.764703 6.860225 5.035640 4.608408 0.000000 4.883711 5.853053 5.056292 8.627419 4.811339 5.430818 5.689603 5.972554 3.424672 5.740309 3.913147 6.033189 2.176282 6.658382 3.443372 7.163097 7.439127 1.095198 7.694889 2.176866 7.919325 6.015855 6.691005 5.470976 5.771174 2.503467 6.778634 4.351201 7.638244 0.000000 4.890465 5.840535 5.052685 6.504121 4.809886 5.429391 5.662465 6.035993 5.744399 3.423792 6.025299 3.912828 6.664959 2.176019 7.147707 3.443130 6.151584 7.694207 1.095198 7.908037 2.176867 6.014628 5.370636 6.652613 7.105168 6.791233 2.503464 7.610207 4.350567 8.506382 0.000000 6.386127 7.180666 6.298644 8.051336 5.438301 4.783749 6.022133 5.628916 3.912530 6.035431 3.431528 5.723627 3.447776 7.162261 2.180093 6.634702 6.950067 2.177371 7.904299 1.095296 7.674828 4.905547 7.101182 5.997030 5.266131 4.347149 7.641457 2.517751 6.750189 2.504696 8.848061 0.000000 6.397532 7.164111 6.295222 5.705131 5.436302 4.781723 5.986604 5.685680 6.047201 3.910938 5.723605 3.430458 7.180463 3.447386 6.631411 2.179291 5.538081 7.919970 2.177092 7.680070 1.095204 4.903929 5.863799 7.077671 6.687017 7.664066 4.347003 6.731486 2.516695 8.866382 2.504448 8.485192 0.000000 0.4036308 0.3164888 0.2727732 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 229 229 229 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10432 LenP2D= 34947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.30D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -913.263286820256 -913.152600682568 0.110686137689 -913.565631602236 -0.413030919668 -913.609853257680 -0.044221655445 -913.640766156545 -0.030912898865 -913.647630830377 -0.006864673831 -913.658760152913 -0.011129322536 -913.660374943578 -0.001614790664 -913.660487820329 -0.000112876752 -913.660498500542 -0.000010680213 -913.660566465442 -0.000067964900 -913.660566201028 0.000000264415 -913.660566803165 -0.000000602137 -913.660566869618 -0.000000066453 -913.660567002068 -0.000000132450 -913.660567015108 -0.000000013040 -913.660567015582 -0.000000000474 -913.660567015628 -0.000000000046 -913.660567015637 -0.000000000009 -913.660567016 19 9.103113406418e+02 -5.389086091760e+03 1.934232912025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04034832e+00 8.14920853e-01 1.08666405e+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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.027558882 -0.062778199 0.067411635 -0.007000336 -0.013965784 -0.093488819 -0.017883175 0.067791043 0.022548149 -0.081205934 0.025092216 -0.020305538 -0.002937244 0.010099833 0.001296116 0.001787941 0.003675311 0.007126582 0.001085192 -0.009368324 -0.015154987 0.007084732 0.011729112 -0.005338755 -0.006562551 0.003239389 -0.000708798 0.003761551 0.005927980 -0.002335637 -0.008797961 -0.003367157 -0.005917364 0.006152469 0.001379631 -0.008524892 0.006825182 -0.009060860 -0.002498337 -0.001324258 -0.011850846 -0.001091993 0.003589003 0.005595581 0.003177796 -0.004792705 0.002916116 0.004704753 0.073803225 -0.020137160 0.016273944 0.009325320 -0.007287556 -0.000869398 -0.003382792 -0.010827919 0.001363463 0.005800611 0.009911059 0.005881184 -0.007979686 0.005844377 0.008164040 0.001220344 -0.004117580 -0.001813313 0.002488226 0.001597075 0.004218296 -0.000756090 -0.000057293 0.004059305 -0.007507350 -0.005862338 0.005187635 0.000031164 -0.002004708 -0.001059688 0.000487328 -0.001408010 -0.000942341 -0.002074368 0.004422030 0.001227799 -0.000503168 0.004690289 0.000703560 0.003312461 -0.000874799 0.000740934 -0.001905848 -0.002556262 0.001613865 0.003004453 0.001677119 0.001736946 -0.002704620 -0.000063367 0.002613858 0.093488819 0.020037386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.679189404408 -913.679363103614 -0.000173699206 -913.679358292593 0.000004811021 -913.679361272934 -0.000002980340 -913.679364290812 -0.000003017878 -913.679366244533 -0.000001953721 -913.679467708241 -0.000101463708 -913.679468148670 -0.000000440430 -913.679468056191 0.000000092479 -913.679468153698 -0.000000097507 -913.679468162928 -0.000000009230 -913.679468164349 -0.000000001421 -913.679468164501 -0.000000000152 -913.679468164513 -0.000000000011 -913.679468164522 -0.000000000009 -913.679468165 15 9.091983861506e+02 -5.349875276470e+03 1.915385232423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821207 -18.819840 -14.223725 -14.023107 -10.004810 -9.975546 -9.956261 -9.953779 -9.944627 -9.941509 -9.941429 -9.939741 -9.936014 -9.928815 -9.928287 -9.926893 -9.926079 -9.924537 -9.923904 -9.922147 -9.921828 -1.129122 -0.974272 -0.859069 -0.842650 -0.796888 -0.776994 -0.766188 -0.716954 -0.698786 -0.693608 -0.687129 -0.648990 -0.616574 -0.593240 -0.567233 -0.563005 -0.546602 -0.515531 -0.509748 -0.495928 -0.477764 -0.467725 -0.460340 -0.454083 -0.449177 -0.433781 -0.420149 -0.417015 -0.407759 -0.406168 -0.394675 -0.384048 -0.376786 -0.362343 -0.358713 -0.342784 -0.337654 -0.336687 -0.323791 -0.318691 -0.314297 -0.304477 -0.299696 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2.400517 2.122571 2.287952 3.293611 3.085793 2.093109 2.064393 1.899103 1.959214 2.081256 2.215656 2.168784 2.223320 2.368657 2.557033 2.330827 2.365726 2.671556 2.562398 2.440732 2.404295 3.111906 2.519635 2.715608 2.927745 2.920213 2.983862 2.930090 3.006090 2.953382 2.973737 3.074135 2.950002 2.943734 3.014980 3.033323 2.911449 2.847355 2.708846 2.711846 2.799988 2.937392 3.060895 2.627689 3.192094 2.992565 3.062374 2.782419 2.925631 3.322988 3.750697 3.472892 2.958570 3.050931 3.974729 4.700120 5.288001 57.412609 57.406433 57.417779 57.412630 57.404240 57.407636 57.404485 57.408133 57.388875 57.391356 57.392034 57.402130 57.401000 57.399522 57.396481 57.400946 57.393842 80.067332 80.060101 105.847669 105.839623 9.091983861506D+02 PT4652S 2018-04-11T13:04:35.000+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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.178432 -0.149967 0.042748 0.023312 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225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82121 -18.81984 -14.22372 -14.02311 -10.00481 -9.97555 -9.95626 -9.95378 -9.94463 -9.94151 -9.94143 -9.93974 -9.93601 -9.92881 -9.92829 -9.92689 -9.92608 -9.92454 -9.92390 -9.92215 -9.92183 -1.12912 -0.97427 -0.85907 -0.84265 -0.79689 -0.77699 -0.76619 -0.71695 -0.69879 -0.69361 -0.68713 -0.64899 -0.61657 -0.59324 -0.56723 -0.56301 -0.54660 -0.51553 -0.50975 -0.49593 -0.47776 -0.46773 -0.46034 -0.45408 -0.44918 -0.43378 -0.42015 -0.41702 -0.40776 -0.40617 -0.39467 -0.38405 -0.37679 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13277 0.85878 0.99048 0.95026 1.01320 1.14343 1.12726 0.33995 0.32861 0.31199 1.13277 0.85879 0.99413 0.93106 1.05415 1.32968 0.89916 0.36292 0.41901 0.18793 1.15970 0.83039 0.89217 0.67940 0.95341 0.99731 0.94158 0.29415 0.18232 0.04769 1.16045 0.82960 0.95395 0.75818 1.02455 0.84799 0.83337 0.16981 0.21115 0.21621 1.17440 0.81352 0.72544 0.68250 0.90367 0.75084 0.89651 0.01713 -0.00534 0.02282 1.17428 0.81384 0.71427 0.75819 0.87878 0.92712 0.83250 0.16522 0.25511 0.13173 1.17432 0.81409 0.72587 0.66589 0.94927 0.82701 0.87513 0.27874 0.09898 0.13174 1.17433 0.81404 0.72598 0.60318 0.85996 0.89527 0.87092 0.03713 0.08555 0.02861 1.17434 0.81377 0.75107 0.39405 0.89875 0.89021 0.81292 -0.13998 -0.01867 0.13317 1.17434 0.81377 0.75073 0.40943 0.83940 0.93601 0.82669 0.03519 -0.11237 0.04179 1.17435 0.81377 0.75216 0.38526 0.89163 0.89602 0.81161 -0.09191 -0.15545 0.12192 1.17435 0.81380 0.75196 0.39254 0.86322 0.89133 0.84589 0.01631 -0.19008 0.05262 1.17436 0.81401 0.75048 0.58050 0.90265 0.92761 0.79183 0.03510 0.17702 0.22375 1.17436 0.81401 0.75080 0.57390 0.85028 0.94268 0.82965 0.09285 0.17507 0.16320 1.17437 0.81402 0.75045 0.57371 0.90992 0.91438 0.79574 0.09097 0.22247 0.22719 1.17437 0.81402 0.75170 0.57011 0.85036 0.94007 0.82838 0.14531 0.19420 0.18413 1.17465 0.81366 0.78798 0.33577 0.91743 0.79746 0.79224 0.12885 0.22571 0.22635 1.17441 0.81413 0.75498 0.54185 0.93080 0.88947 0.78335 0.14130 0.02081 0.19086 1.17441 0.81413 0.75525 0.54082 0.84960 0.93026 0.82352 0.13466 0.07090 0.14910 1.17442 0.81415 0.75565 0.53435 0.91672 0.89788 0.78812 0.07377 0.05658 0.21741 1.17442 0.81415 0.75604 0.53314 0.86008 0.90871 0.83416 0.18246 -0.03397 0.19764 0.51483 0.20622 0.51010 0.20874 0.51143 0.21708 0.50870 0.20697 0.51313 0.22823 0.51326 0.22954 0.51537 0.23410 0.51507 0.23801 0.51484 0.25036 0.51489 0.25127 0.51509 0.25130 0.51510 0.25164 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.196723 -0.169601 0.021876 -0.005251 0.018504 -0.651044 -0.541043 -0.094988 0.290373 0.285023 0.400644 0.388057 -0.377294 -0.366795 -0.473213 -0.452653 -0.200089 -0.241966 -0.242656 -0.229051 -0.226820 0.278949 0.281152 0.271484 0.284332 0.258638 0.257200 0.250534 0.246922 0.234800 0.233837 0.233610 0.233254 0.00000 1.00838333e+00 8.56258313e-01 1.09486820e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5631 2.1764 2.7829 4.3647 -119.5731 -124.8789 -124.7352 14.8216 -10.5066 2.7153 3.4893 -1.8165 -1.6728 14.8216 -10.5066 2.7153 77.2225 22.3716 8.1846 7.0500 -39.2789 60.3641 -3.1405 7.7613 39.7575 -12.1546 -2934.2412 -2049.2758 -1471.8530 122.8290 -82.0145 138.0075 11.8954 -52.6611 -13.8920 -875.9925 -737.4974 -611.7292 94.2078 -45.5730 64.5642 0 -913.6794682 4.034E-9 1.111E-4 2.5941818,-1.3505169,-1.2436649,11.0195133,-7.8113918,2.0187318 C01 [X(C17H12N2O2)] 1.0083833 0.8562583 1.0948682 @ 0.000081691 0.000018059 0.000282183 -0.000134200 0.000175611 -0.000193277 0.000242506 -0.000216175 -0.000107024 -0.000455963 0.000038472 -0.000187262 -0.000217545 0.000322917 0.000108244 -0.000029241 -0.000009572 -0.000025100 0.000051456 -0.000013717 -0.000075350 0.000003007 -0.000299979 0.000014012 0.000049810 -0.000068766 -0.000038542 0.000036424 -0.000084850 0.000025899 -0.000037720 0.000019541 -0.000015214 0.000012096 -0.000003540 0.000002131 -0.000073585 -0.000066298 0.000063865 0.000043823 -0.000031012 0.000042665 -0.000011447 -0.000049172 0.000048177 0.000029926 -0.000020897 0.000027641 0.000489240 0.000094990 0.000282460 -0.000024550 -0.000039489 -0.000013415 0.000028640 0.000013633 -0.000027239 -0.000006866 0.000046282 -0.000071821 -0.000061703 0.000036346 -0.000066575 -0.000015515 0.000042587 0.000009707 -0.000022358 0.000008066 0.000011130 -0.000004040 0.000013607 0.000033061 0.000027360 0.000086390 -0.000078172 0.000015224 -0.000038127 -0.000034962 -0.000026749 0.000004534 -0.000002240 0.000007812 0.000019604 -0.000015092 -0.000013153 0.000013607 0.000000032 -0.000014916 -0.000016902 -0.000016076 0.000021027 -0.000010688 -0.000018448 -0.000032523 -0.000003861 0.000015614 0.000042035 0.000018798 0.000018989 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,7,17,8,11,12,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s8;s13;s14;s15s18;s16s19;s6;s7;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000291210 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,7,17,8,11,12,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s8;s13;s14;s15s18;s16s19;s6;s7;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17394.inp" -scrdir="/scratch/" chk=000291210-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291210 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000475 0.000125 0.018796 0.004627 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.965702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.6122540836 234 552 234 72 72 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 33 33 33 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,7,17,8,11,12,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s8;s13;s14;s15s18;s16s19;s6;s7;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273952 0.000000 1.286676 1.285822 0.000000 6.970836 5.975322 5.890814 0.000000 2.410740 2.427085 1.533663 4.732319 0.000000 4.842670 4.899956 4.135668 3.564535 2.602407 0.000000 3.731979 2.706862 2.541859 3.580078 1.569604 2.582024 0.000000 4.957423 4.269594 3.917202 2.666016 2.553575 1.591368 1.575108 0.000000 2.994759 3.502496 2.539799 5.460867 1.538033 2.469891 2.513284 2.896595 0.000000 2.996433 3.499433 2.538791 4.519489 1.538010 2.469048 2.499931 2.938606 2.498047 0.000000 4.307098 4.695566 3.797935 4.930403 2.445938 1.524375 2.913670 2.468511 1.420713 2.859222 0.000000 4.312533 4.689288 3.797164 3.861279 2.445683 1.523220 2.893694 2.507463 2.866839 1.420549 2.473493 0.000000 3.051637 3.882302 2.982210 6.806018 2.646008 3.791965 3.655302 4.184607 1.406976 3.690697 2.457103 4.195715 0.000000 3.053700 3.875011 2.978990 5.365180 2.644992 3.791278 3.636744 4.238221 3.690636 1.406821 4.186521 2.457562 4.660304 0.000000 5.339037 5.888486 4.986985 5.943427 3.775113 2.611370 4.210281 3.594815 2.451257 4.184946 1.407391 3.662423 2.845650 5.437814 0.000000 5.347822 5.877328 4.985222 4.208779 3.774219 2.610164 4.181885 3.642319 4.196144 2.450535 3.664485 1.407076 5.453148 2.845998 4.625280 0.000000 6.000277 5.102305 4.919988 1.193076 3.673164 2.532227 2.529597 1.473056 4.296484 3.654129 3.797094 3.047256 5.626309 4.703190 4.856846 3.736959 0.000000 4.389447 5.264531 4.397490 7.569108 3.904196 4.336158 4.751016 4.928125 2.432469 4.788400 2.817974 4.984355 1.416452 5.809303 2.452421 6.135116 6.385705 0.000000 4.395662 5.252942 4.394018 5.614916 3.902645 4.334724 4.724447 4.989273 4.792604 2.431412 4.976999 2.817648 5.815742 1.416241 6.121191 2.452297 5.171371 6.819188 0.000000 5.368399 6.122391 5.224865 7.202484 4.343931 3.882385 4.977400 4.694816 2.817264 4.988723 2.438206 4.773618 2.457941 6.137803 1.416021 5.789664 6.067266 1.413458 6.952470 0.000000 5.377387 6.108607 5.221656 5.103524 4.342088 3.880467 4.945832 4.752369 4.997710 2.815754 4.771067 2.437269 6.151210 2.457750 5.782774 1.415452 4.765845 6.962086 1.413399 6.805232 0.000000 5.912760 5.982482 5.236950 3.574194 3.703875 1.101540 3.545490 2.229214 3.426399 3.425568 2.198793 2.197931 4.641492 4.640986 2.777835 2.777002 2.750520 4.932931 4.931773 4.182256 4.180740 0.000000 3.991582 2.650915 2.779624 3.330029 2.191248 3.300690 1.100997 2.223417 3.469345 2.718477 3.898384 3.245133 4.594557 3.525381 5.241024 4.326017 2.554828 5.776875 4.538616 6.047292 4.872512 4.196771 0.000000 3.978662 2.590976 2.754567 4.231772 2.200138 3.354346 1.101240 2.216244 2.787556 3.465383 3.340901 3.910318 3.601344 4.567566 4.446049 5.240191 3.208930 4.642482 5.747216 4.996405 6.027844 4.255103 1.780024 0.000000 5.558803 4.760313 4.507100 3.174333 3.234806 2.191652 2.200984 1.106075 3.183391 3.899377 2.635120 3.449956 4.255127 5.249766 3.423259 4.578992 2.091283 4.776626 6.048208 4.435911 5.773683 2.558405 2.981244 2.327447 0.000000 2.499046 3.456055 2.666796 7.418479 2.928351 4.652389 4.013373 4.868093 2.182533 4.056547 3.453890 4.852448 1.094055 4.796497 3.939555 6.103403 6.262062 2.179953 6.058311 3.446654 6.618918 5.587240 4.807280 3.847641 5.000412 0.000000 2.497537 3.451188 2.663498 6.123597 2.927743 4.651899 4.000173 4.917395 4.053427 2.182902 4.841871 3.454507 4.791925 1.094109 6.085867 3.940005 5.449081 6.046645 2.180000 6.601351 3.446680 5.586808 3.800021 4.771042 5.875851 4.675124 0.000000 6.340007 6.821223 5.943504 5.948433 4.620197 2.865404 4.869766 3.932347 3.445590 4.827233 2.174898 4.011106 3.941575 6.072183 1.095933 4.739004 4.978253 3.447553 6.568081 2.185932 6.001151 2.587274 5.849559 5.167365 3.684627 5.035461 6.836378 0.000000 6.351419 6.807666 5.941883 4.207460 4.619262 2.864529 4.838073 3.967010 4.843394 3.444770 4.020814 2.174503 6.095142 3.941616 4.751120 1.095640 3.884413 6.593660 3.447086 6.021671 2.185196 2.587021 5.040084 5.854036 4.764704 6.860225 5.035640 4.608407 0.000000 4.883711 5.853052 5.056291 8.627418 4.811339 5.430818 5.689602 5.972554 3.424672 5.740308 3.913147 6.033188 2.176282 6.658381 3.443372 7.163097 7.439126 1.095198 7.694889 2.176866 7.919325 6.015854 6.691004 5.470975 5.771173 2.503467 6.778634 4.351201 7.638244 0.000000 4.890465 5.840535 5.052685 6.504122 4.809886 5.429391 5.662466 6.035993 5.744399 3.423792 6.025298 3.912829 6.664959 2.176020 7.147707 3.443130 6.151584 7.694207 1.095198 7.908036 2.176868 6.014628 5.370636 6.652612 7.105168 6.791233 2.503464 7.610207 4.350568 8.506382 0.000000 6.386128 7.180665 6.298645 8.051335 5.438301 4.783749 6.022133 5.628916 3.912531 6.035431 3.431528 5.723626 3.447776 7.162260 2.180093 6.634702 6.950066 2.177372 7.904299 1.095296 7.674828 4.905546 7.101182 5.997030 5.266131 4.347149 7.641457 2.517751 6.750189 2.504696 8.848061 0.000000 6.397532 7.164110 6.295222 5.705131 5.436302 4.781723 5.986604 5.685679 6.047200 3.910938 5.723605 3.430458 7.180462 3.447386 6.631410 2.179291 5.538080 7.919970 2.177092 7.680069 1.095204 4.903929 5.863799 7.077670 6.687017 7.664065 4.347002 6.731486 2.516695 8.866382 2.504448 8.485192 0.000000 C17H12N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,7,17,8,11,12,9,10,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,14.3,15.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s8;s13;s14;s15s18;s16s19;s6;s7;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4036308 0.3164889 0.2727732 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= 11325 NPrTT= 59130 LenC2= 10432 LenP2D= 34947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.30D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -913.274900645245 -912.927436408366 0.347464236879 -913.451291487483 -0.523855079117 -913.623340302128 -0.172048814645 -913.613223498510 0.010116803618 -913.585355306769 0.027868191741 -913.674299101200 -0.088943794431 -913.679059262472 -0.004760161272 -913.679524966970 -0.000465704498 -913.679606357641 -0.000081390671 -913.679610127135 -0.000003769494 -913.679504131691 0.000105995444 -913.679504519896 -0.000000388206 -913.679504434173 0.000000085724 -913.679504550230 -0.000000116057 -913.679504955991 -0.000000405761 -913.679505008524 -0.000000052533 -913.679505010525 -0.000000002001 -913.679505010720 -0.000000000195 -913.679505010721 -0.000000000001 -913.679505010731 -0.000000000010 -913.679505011 21 9.091980709101e+02 -5.349874898687e+03 1.915385068683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499964. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.85D+02 1.11D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 4.98D+02 8.31D+00. 99 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.12D+00 1.34D-01. 99 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.38D-03 4.16D-03. 86 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.63D-07 5.73D-05. 18 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.62D-11 6.22D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 5.24D-15 8.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 503 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.656 0.385 187.715 2.441 5.399 151.439 403.186 23.014 393.109 -4.419 16.622 320.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3303.300S 2018-04-11T13:18:28.000+02:00 -18.82121 -18.81984 -14.22373 -14.02310 -10.00481 -9.97555 -9.95625 -9.95379 -9.94463 -9.94152 -9.94144 -9.93975 -9.93603 -9.92881 -9.92828 -9.92690 -9.92608 -9.92454 -9.92391 -9.92216 -9.92184 -1.12912 -0.97427 -0.85908 -0.84265 -0.79689 -0.77700 -0.76619 -0.71695 -0.69879 -0.69361 -0.68713 -0.64899 -0.61658 -0.59324 -0.56723 -0.56301 -0.54660 -0.51553 -0.50975 -0.49593 -0.47777 -0.46773 -0.46034 -0.45408 -0.44918 -0.43378 -0.42015 -0.41702 -0.40776 -0.40617 -0.39468 -0.38405 -0.37679 -0.36234 -0.35871 -0.34278 -0.33766 -0.33670 -0.32379 -0.31870 -0.31430 -0.30447 -0.29969 -0.29653 -0.28714 -0.26855 -0.25576 -0.24782 -0.24556 -0.24173 -0.23188 -0.14472 -0.06845 -0.06328 -0.04939 -0.04697 -0.02469 -0.02124 0.02981 0.06564 0.07140 0.07402 0.07703 0.08598 0.08729 0.09400 0.10207 0.10956 0.11285 0.12018 0.12268 0.13063 0.13612 0.14088 0.15715 0.16187 0.17137 0.17427 0.18065 0.18534 0.18677 0.20025 0.20406 0.21821 0.22029 0.22335 0.23323 0.24280 0.25305 0.25657 0.26045 0.26448 0.27126 0.28603 0.29159 0.29503 0.30350 0.30676 0.31953 0.32298 0.32672 0.33039 0.33592 0.34317 0.35144 0.35193 0.35748 0.36183 0.36877 0.38548 0.38756 0.39341 0.39730 0.40009 0.40442 0.41714 0.42124 0.43039 0.44283 0.45013 0.45673 0.45998 0.46311 0.47370 0.48417 0.49138 0.50197 0.50654 0.51711 0.52636 0.54008 0.55374 0.55978 0.56822 0.57938 0.58300 0.58884 0.60678 0.61180 0.61621 0.62430 0.63068 0.63789 0.65287 0.65821 0.67748 0.67993 0.69879 0.71571 0.72792 0.74081 0.76634 0.77866 0.78550 0.80558 0.81899 0.83227 0.85139 0.87051 0.89900 0.90965 0.92129 0.92402 0.94163 0.95279 0.95515 0.96855 1.00926 1.01838 1.02417 1.04515 1.06582 1.10372 1.12597 1.13516 1.15003 1.16779 1.18671 1.20850 1.23437 1.25955 1.26501 1.28422 1.32364 1.33496 1.35468 1.42953 1.47216 1.48877 1.60669 1.66776 1.72156 22.25482 22.39221 22.46460 22.52152 22.56008 22.56301 22.57501 22.60938 22.63144 22.65103 22.67550 22.68490 22.68788 22.69350 22.74116 22.78131 22.79224 31.34231 31.48357 41.46332 41.53052 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.196710 -0.169611 0.021839 -0.005311 0.018483 -0.651396 -0.540952 -0.095062 0.290596 0.284948 0.400880 0.388135 -0.377427 -0.366652 -0.473349 -0.452671 -0.199992 -0.242031 -0.242643 -0.229028 -0.226836 0.278968 0.281162 0.271467 0.284374 0.258639 0.257174 0.250562 0.246953 0.234810 0.233822 0.233597 0.233261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.196710 -0.169611 0.021839 -0.005311 0.018483 -0.372428 0.011676 0.189312 0.290596 0.284948 0.400880 0.388135 -0.118788 -0.109478 -0.222787 -0.205718 -0.199992 -0.007221 -0.008820 0.004570 0.006425 0.00000 9.62574311e-01 -9.51755691e-01 -1.05647808e+00 2.20656400e+02 3.85197288e-01 1.87714795e+02 2.44093482e+00 5.39935409e+00 1.51439320e+02 -6.2368 -1.3989 0.0005 0.0006 0.0006 8.1320 50.5840 60.0443 63.3621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.5811 60.0402 63.3572 103.8315 132.8910 135.7257 154.5732 175.6366 178.5135 259.8694 295.9030 319.9622 336.8812 345.1138 385.3724 386.2348 389.3570 445.4917 469.1565 493.0135 513.2890 548.1763 561.5020 581.3916 609.1155 632.4503 656.1642 669.6680 710.5141 737.5428 748.2584 761.2619 766.0970 782.5497 824.0994 836.4204 853.1447 860.1854 880.5914 891.4835 930.2331 950.5437 952.6280 981.7834 992.1348 992.9227 1021.8335 1025.9550 1029.0352 1040.6473 1055.2164 1092.5645 1123.2210 1151.9437 1164.2583 1180.1756 1180.2998 1184.0988 1195.2529 1212.2725 1225.1193 1230.6180 1240.6356 1279.6252 1292.5356 1298.1885 1319.9563 1323.1181 1388.4588 1389.6294 1399.0681 1446.7186 1448.6885 1461.4114 1462.9535 1480.7208 1590.8339 1598.8070 1610.7042 1619.9763 2194.7126 3018.0422 3045.6457 3074.0730 3113.8615 3129.8570 3131.9214 3141.8324 3142.5936 3155.8501 3156.4055 3170.2145 3170.5480 11.2144 7.7533 6.2623 7.5497 5.0322 4.0478 6.6526 5.6080 5.1538 3.6357 6.2071 3.8327 8.6665 3.9957 7.5740 7.9658 4.9869 3.4226 5.2900 5.5006 4.8403 4.4535 5.5078 4.5300 4.0952 5.2989 6.3518 7.4599 5.3061 9.1618 4.5259 1.2517 1.5502 2.7871 2.8739 3.8003 3.9283 3.3074 1.4169 1.7028 4.2436 1.4024 1.4738 4.1239 1.3258 1.3289 3.6027 4.8615 2.5703 2.4291 3.5832 2.3271 1.9977 1.5203 1.8061 1.1196 1.1425 1.6637 1.3401 1.9248 2.1121 4.5635 1.8107 1.5210 1.3663 1.4082 1.4730 1.5703 7.8599 6.3090 11.3855 2.3639 2.5291 2.1680 1.1830 2.3528 6.4895 7.1764 6.8138 6.9741 12.5639 1.0832 1.0605 1.0883 1.1061 1.0869 1.0865 1.0896 1.0900 1.0942 1.0944 1.1001 1.1002 0.0169 0.0165 0.0148 0.0480 0.0524 0.0439 0.0937 0.1019 0.0968 0.1447 0.3202 0.2312 0.5795 0.2804 0.6627 0.7001 0.4454 0.4002 0.6860 0.7877 0.7514 0.7885 1.0231 0.9022 0.8952 1.2488 1.6113 1.9711 1.5782 2.9363 1.4930 0.4274 0.5361 1.0056 1.1500 1.5664 1.6846 1.4419 0.6473 0.7973 2.1635 0.7466 0.7880 2.3420 0.7689 0.7719 2.2163 3.0149 1.6036 1.5499 2.3507 1.6367 1.4849 1.1886 1.4424 0.9188 0.9378 1.3744 1.1280 1.6666 1.8677 4.0719 1.6420 1.4674 1.3449 1.3983 1.5121 1.6197 8.9275 7.1781 13.1304 2.9151 3.1273 2.7281 1.4917 3.0394 9.6764 10.8081 10.4153 10.7834 35.6559 5.8133 5.7960 6.0596 6.3188 6.2733 6.2792 6.3369 6.3422 6.4206 6.4241 6.5141 6.5161 1.0520 2.5610 1.3376 3.7170 0.4083 0.3097 5.2417 0.2089 0.2264 0.2088 1.9345 0.6329 1.4842 1.7292 0.1710 0.6371 0.0084 2.5475 4.7520 1.2264 1.8979 11.6541 1.9676 9.2187 11.1392 13.3316 7.4534 0.7383 8.9248 20.4814 3.1196 34.7007 74.2925 17.4627 0.4306 1.6188 2.2361 0.1901 0.5569 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