Gaussian 09 GINC-KIMIK2023 CBGUSER 000273896 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:10,11,18,16,17,8,9,14,15,6,7,13,4,5,12,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.3,18.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28299.inp" -scrdir="/scratch/" chk=000273896.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273896 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 16 16 14 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 5 34 12 4 12 33 5 6 19 7 20 8 21 22 9 23 24 10 25 26 11 27 28 11 29 30 31 32 13 14 15 16 35 17 36 18 37 18 38 39 1.4349 0.9774 1.2181 1.4873 1.4003 1.0153 1.5521 1.5427 1.1312 1.5342 1.1204 1.5349 1.1106 1.1088 1.5326 1.1116 1.105 1.536 1.1091 1.1084 1.5373 1.108 1.11 1.5356 1.1078 1.1096 1.1077 1.1085 1.5 1.4012 1.4006 1.3978 1.0915 1.3977 1.0893 1.3988 1.0893 1.3992 1.089 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 4 4 12 3 3 3 5 5 6 1 1 1 4 4 7 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 2 2 3 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 12 33 33 5 6 19 6 19 19 4 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 3 13 13 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 111.5226 121.2238 116.5534 120.9811 110.2184 109.533 107.6004 113.4398 106.9108 108.9392 109.3525 108.6226 101.3313 116.9626 109.0232 110.4024 114.1421 109.85 108.1301 109.4666 109.5362 105.3375 113.8172 107.3318 110.7506 109.777 109.9277 104.8148 113.5707 108.8295 110.765 108.5112 109.8572 104.9139 114.021 108.5028 109.5213 109.2695 109.7166 105.4497 114.9951 109.5892 108.4386 109.6053 108.4341 105.3219 113.9308 110.3603 108.9652 109.7916 108.4049 104.9793 121.4053 124.079 114.5116 118.4325 121.1343 120.4071 119.6691 119.8904 120.4365 119.6466 120.3466 120.0014 120.0552 119.8695 120.0738 120.0847 119.9173 119.9974 120.1309 119.9449 119.9233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 34 34 34 12 12 12 33 33 33 4 4 33 33 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 1 1 1 4 4 4 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 2 2 3 3 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 4 4 4 4 4 4 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 7 20 5 6 19 5 6 19 2 13 2 13 1 7 20 1 7 20 1 7 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -53.3381 75.3784 -168.3445 -131.3102 103.2076 -15.0761 61.3019 -64.1803 177.5359 4.8183 -175.8842 171.6497 -9.0529 69.3518 -54.5936 179.3123 -167.4162 68.6384 -57.4556 -47.3128 -171.2582 62.6477 167.0052 43.6331 -70.8301 43.3977 -79.9744 165.5624 -75.547 161.0809 46.6177 170.7493 49.0674 -64.8034 -64.9348 173.3832 59.5124 60.4727 -61.2092 -175.08 -106.7795 132.2398 17.3984 16.7997 -104.181 140.9776 131.83 10.8493 -103.9921 -48.9532 -170.9681 74.406 71.3626 -50.6522 -165.2781 -173.8415 64.1436 -50.4822 70.749 -53.2282 -167.7036 -168.0918 67.931 -46.5444 -53.9193 -177.8965 67.6281 106.0126 -18.0309 -132.8055 -132.3955 103.561 -11.2136 -17.2408 -141.2843 103.9411 -68.0016 56.3478 170.5053 55.9672 -179.6835 -65.5259 170.4486 -65.2021 48.9555 -53.1891 124.9576 127.5349 -54.3185 179.1048 -0.1803 0.9442 -178.3409 -178.8061 0.3537 -0.6958 178.464 -0.5215 179.914 178.7597 -0.8048 0.0249 179.7358 -179.1379 0.573 -0.1441 -179.8007 179.4194 -0.2371 0.3941 -179.9493 -179.3166 0.34 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 57057 LenC2= 10116 LenP2D= 32791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.90D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00350 0.00417 0.00499 0.00548 0.00648 0.00901 0.01059 0.01185 0.01684 0.01735 0.01927 0.02024 0.02087 0.02096 0.02104 0.02106 0.02111 0.02112 0.02122 0.02197 0.03131 0.03244 0.03408 0.03568 0.04062 0.04511 0.04547 0.04605 0.04641 0.04682 0.04807 0.05120 0.05292 0.05406 0.06018 0.06944 0.07098 0.07313 0.08201 0.08793 0.08844 0.08862 0.08896 0.09025 0.09217 0.09307 0.12597 0.12677 0.12832 0.13528 0.14573 0.15653 0.15960 0.15968 0.16002 0.16008 0.16129 0.16340 0.17420 0.18288 0.18966 0.21082 0.21921 0.22001 0.22079 0.23088 0.23559 0.24114 0.24903 0.25800 0.27423 0.27931 0.28355 0.28670 0.28992 0.29579 0.29813 0.30358 0.30869 0.31871 0.32436 0.32575 0.32637 0.32709 0.32719 0.32758 0.32805 0.32829 0.32875 0.32908 0.33153 0.33396 0.33707 0.34434 0.34648 0.34863 0.34903 0.34935 0.34949 0.38787 0.41766 0.41894 0.44956 0.45311 0.45590 0.45996 0.46225 0.47732 0.52236 0.84495 RFO step: Lambda=-4.82335422D-08. 1 2 3 0.00124677 0.00000103 0.00000000 0.00000060 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.79263 1.87790 2.40096 2.80219 2.63643 1.93270 2.92988 2.93951 2.09055 2.92216 2.08313 2.94152 2.09230 2.09038 2.93700 2.09177 2.10041 2.93426 2.09283 2.09524 2.94489 2.09307 2.09211 2.93482 2.09882 2.09663 2.09554 2.09372 2.85166 2.68029 2.68353 2.66437 2.06906 2.66907 2.07305 2.67461 2.07006 2.67244 2.07022 2.07047 1.87150 2.12978 2.04707 2.06221 1.91598 1.93180 1.83138 2.03262 1.85389 1.88541 1.89849 1.90595 1.80766 2.05418 1.88001 1.90153 2.01441 1.91773 1.84952 1.90940 1.91567 1.84936 2.04647 1.83547 1.91620 1.89983 1.91358 1.83981 2.01873 1.88860 1.92226 1.86497 1.92022 1.83930 2.01555 1.86265 1.93365 1.90292 1.90024 1.84027 2.07117 1.88597 1.87925 1.88608 1.88035 1.84935 2.01907 1.91893 1.89282 1.91973 1.86208 1.84185 2.12921 2.12664 2.02733 2.04891 2.15314 2.08093 2.10208 2.06032 2.12076 2.09960 2.10778 2.07503 2.09624 2.09249 2.09445 2.09647 2.09176 2.09489 2.09085 2.09725 2.09503 -0.80824 1.45474 -2.80447 -2.37093 1.64449 -0.38524 1.09144 -1.17633 3.07713 0.06322 -3.07585 2.88139 -0.25769 1.09455 -1.08372 3.04305 -2.97653 1.12839 -1.02803 -0.87661 -3.05488 1.07189 2.97957 0.81091 -1.17972 0.77533 -1.39333 2.89923 -1.30765 2.80687 0.81625 2.96705 0.85384 -1.11778 -1.14157 3.02840 1.05678 1.00397 -1.10925 -3.08087 -1.76339 2.42920 0.42707 0.40962 -1.68098 2.60008 2.43187 0.34127 -1.66085 -0.75760 -2.87562 1.41277 1.32165 -0.79638 -2.79117 -2.95724 1.20792 -0.78688 1.15118 -1.00199 -2.99241 -3.02855 1.10146 -0.88896 -1.04032 3.08969 1.09927 1.74380 -0.44343 -2.44916 -2.44321 1.65275 -0.35298 -0.44387 -2.63110 1.64636 -1.14753 1.03929 3.02872 1.00558 -3.09078 -1.10135 2.99661 -1.09975 0.88968 -0.34607 2.77392 2.79301 -0.37019 -3.14134 0.00796 0.02093 -3.11295 -3.13606 -0.03703 -0.01645 3.08258 -0.00940 3.13536 3.12421 -0.01421 0.00045 3.12974 -3.09937 0.02992 -0.00681 -3.13747 3.13161 0.00095 0.01126 -3.14126 -3.11801 0.01266 0.00005 -0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00003 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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0.00001 0.00006 0.00000 0.00006 -0.00017 -0.00008 -0.00007 -0.00035 -0.00026 -0.00025 -0.00027 -0.00018 -0.00016 0.00041 0.00039 0.00046 0.00046 0.00044 0.00051 0.00037 0.00035 0.00042 0.00031 0.00026 0.00025 0.00026 0.00021 0.00020 0.00020 0.00015 0.00014 -0.00026 -0.00035 -0.00024 -0.00021 -0.00029 -0.00018 -0.00031 -0.00040 -0.00029 -0.00001 -0.00006 -0.00003 0.00006 0.00001 0.00004 0.00006 0.00001 0.00005 -0.00011 -0.00010 -0.00010 -0.00002 0.00000 0.00000 -0.00010 -0.00009 -0.00009 -0.00054 -0.00059 -0.00079 -0.00084 -0.00012 0.00011 -0.00007 0.00016 0.00011 0.00001 0.00006 -0.00004 0.00003 0.00006 -0.00020 -0.00017 0.00000 -0.00004 0.00009 0.00006 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00021 -0.00001 0.00010 -0.00003 -0.00007 -0.00001 -0.00009 0.00011 0.00003 -0.00012 0.00001 -0.00003 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00017 -0.00013 0.00005 0.00006 -0.00002 -0.00005 -0.00002 -0.00005 0.00000 0.00004 -0.00001 0.00000 0.00006 -0.00008 0.00014 -0.00004 0.00012 0.00000 -0.00004 0.00003 0.00003 -0.00015 -0.00006 -0.00017 0.00001 0.00009 -0.00001 0.00013 0.00011 0.00003 -0.00004 -0.00001 -0.00008 -0.00002 -0.00006 0.00006 0.00006 -0.00011 0.00008 -0.00004 0.00010 -0.00003 0.00001 -0.00010 0.00004 -0.00003 -0.00015 0.00004 0.00005 0.00005 0.00001 0.00002 0.00016 -0.00003 -0.00009 -0.00004 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00006 -0.00004 0.00003 0.00005 0.00000 -0.00005 0.00016 -0.00026 0.00010 -0.00007 0.00019 -0.00013 -0.00005 -0.00016 0.00021 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00005 0.00002 0.00081 0.00076 0.00084 -0.00026 -0.00040 -0.00020 -0.00034 -0.00047 -0.00027 -0.00020 0.00007 -0.00010 0.00017 -0.00028 -0.00006 -0.00030 -0.00014 0.00007 -0.00017 -0.00030 -0.00008 -0.00033 0.00022 0.00012 0.00015 0.00003 -0.00007 -0.00004 0.00009 -0.00001 0.00002 -0.00013 0.00000 -0.00001 -0.00029 -0.00016 -0.00017 -0.00012 0.00001 0.00000 0.00058 0.00067 0.00072 0.00070 0.00079 0.00083 0.00062 0.00071 0.00075 0.00025 0.00026 0.00019 0.00021 0.00022 0.00014 0.00015 0.00016 0.00008 -0.00035 -0.00040 -0.00032 -0.00040 -0.00045 -0.00036 -0.00048 -0.00053 -0.00044 0.00016 0.00010 0.00008 0.00014 0.00009 0.00007 0.00020 0.00014 0.00012 -0.00022 -0.00020 -0.00016 -0.00017 -0.00015 -0.00011 -0.00022 -0.00020 -0.00016 -0.00153 -0.00180 -0.00180 -0.00207 -0.00025 -0.00007 0.00001 0.00019 0.00032 0.00026 0.00005 -0.00001 -0.00007 -0.00001 -0.00025 -0.00020 -0.00005 -0.00009 0.00002 -0.00003 0.00007 0.00011 0.00001 0.00006 -0.00001 -0.00005 0.00003 -0.00001 2.79284 1.87789 2.40106 2.80216 2.63636 1.93270 2.92979 2.93962 2.09058 2.92204 2.08315 2.94149 2.09229 2.09038 2.93694 2.09176 2.10040 2.93426 2.09285 2.09522 2.94488 2.09307 2.09210 2.93480 2.09883 2.09664 2.09554 2.09373 2.85148 2.68016 2.68358 2.66442 2.06904 2.66902 2.07303 2.67456 2.07005 2.67248 2.07022 2.07047 1.87156 2.12970 2.04721 2.06217 1.91610 1.93180 1.83134 2.03265 1.85392 1.88525 1.89843 1.90577 1.80767 2.05427 1.88001 1.90167 2.01452 1.91776 1.84949 1.90939 1.91559 1.84934 2.04641 1.83552 1.91625 1.89972 1.91366 1.83978 2.01883 1.88857 1.92227 1.86487 1.92026 1.83927 2.01539 1.86269 1.93370 1.90296 1.90025 1.84030 2.07134 1.88595 1.87916 1.88605 1.88035 1.84932 2.01904 1.91892 1.89281 1.91979 1.86203 1.84187 2.12926 2.12664 2.02728 2.04907 2.15289 2.08103 2.10202 2.06051 2.12063 2.09956 2.10762 2.07524 2.09625 2.09248 2.09445 2.09645 2.09178 2.09489 2.09087 2.09720 2.09506 -0.80743 1.45549 -2.80363 -2.37119 1.64409 -0.38544 1.09110 -1.17680 3.07685 0.06302 -3.07579 2.88129 -0.25752 1.09427 -1.08378 3.04275 -2.97667 1.12846 -1.02819 -0.87691 -3.05496 1.07157 2.97979 0.81103 -1.17956 0.77536 -1.39340 2.89920 -1.30756 2.80686 0.81627 2.96693 0.85384 -1.11779 -1.14186 3.02824 1.05661 1.00385 -1.10924 -3.08087 -1.76281 2.42987 0.42779 0.41031 -1.68020 2.60091 2.43249 0.34198 -1.66010 -0.75735 -2.87536 1.41295 1.32185 -0.79616 -2.79103 -2.95709 1.20808 -0.78679 1.15083 -1.00239 -2.99272 -3.02896 1.10101 -0.88932 -1.04080 3.08916 1.09883 1.74396 -0.44332 -2.44908 -2.44307 1.65283 -0.35292 -0.44367 -2.63095 1.64648 -1.14776 1.03908 3.02856 1.00542 -3.09093 -1.10146 2.99639 -1.09996 0.88952 -0.34760 2.77212 2.79121 -0.37226 -3.14159 0.00789 0.02094 -3.11276 -3.13573 -0.03676 -0.01640 3.08257 -0.00946 3.13535 3.12396 -0.01441 0.00040 3.12965 -3.09936 0.02989 -0.00674 -3.13736 3.13162 0.00101 0.01125 -3.14131 -3.11798 0.01265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.007297 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.051195e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 5 34 12 4 12 33 5 6 19 7 20 8 21 22 9 23 24 10 25 26 11 27 28 11 29 30 31 32 13 14 15 16 35 17 36 18 37 18 38 39 1.4778 0.9937 1.2705 1.4829 1.3951 1.0227 1.5504 1.5555 1.1063 1.5463 1.1023 1.5566 1.1072 1.1062 1.5542 1.1069 1.1115 1.5527 1.1075 1.1088 1.5584 1.1076 1.1071 1.553 1.1106 1.1095 1.1089 1.1079 1.509 1.4183 1.4201 1.4099 1.0949 1.4124 1.097 1.4153 1.0954 1.4142 1.0955 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 4 4 12 3 3 3 5 5 6 1 1 1 4 4 7 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 2 2 3 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 12 33 33 5 6 19 6 19 19 4 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 3 13 13 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 107.2292 122.0275 117.2884 118.1559 109.7777 110.6839 104.9304 116.4605 106.2202 108.0258 108.7754 109.2027 103.5714 117.6958 107.7168 108.9499 115.4173 109.8776 105.9699 109.4006 109.7599 105.9606 117.2541 105.1644 109.7899 108.8522 109.64 105.4135 115.665 108.2086 110.1375 106.8549 110.0206 105.384 115.4822 106.7221 110.7899 109.0292 108.8758 105.44 118.6695 108.0584 107.6728 108.0647 107.7364 105.9597 115.6841 109.9468 108.4509 109.9923 106.689 105.5301 121.9947 121.8476 116.1575 117.3942 123.3661 119.2284 120.4404 118.0474 121.5106 120.2984 120.7671 118.8906 120.1058 119.8906 120.0033 120.1188 119.8492 120.0282 119.7967 120.1637 120.0366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 34 34 34 12 12 12 33 33 33 4 4 33 33 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 1 1 1 4 4 4 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 2 2 3 3 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 4 4 4 4 4 4 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 7 20 5 6 19 5 6 19 2 13 2 13 1 7 20 1 7 20 1 7 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 -46.309 83.3504 -160.6843 -135.8442 94.2225 -22.0726 62.5347 -67.3986 176.3063 3.6225 -176.2333 165.0914 -14.7643 62.7132 -62.0924 174.354 -170.5424 64.652 -58.9016 -50.2259 -175.0315 61.415 170.7167 46.4616 -67.5928 44.4233 -79.8318 166.1138 -74.923 160.8218 46.7674 169.9995 48.9214 -64.0442 -65.4072 173.5147 60.549 57.523 -63.5552 -176.5208 -101.0348 139.1828 24.4695 23.4692 -96.3132 148.9735 139.336 19.5535 -95.1598 -43.4073 -164.7611 80.9456 75.7248 -45.6291 -159.9224 -169.4375 69.2087 -45.0847 65.9579 -57.4097 -171.4523 -173.5234 63.109 -50.9336 -59.6061 177.0262 62.9836 99.9124 -25.4064 -140.3264 -139.9858 94.6954 -20.2245 -25.432 -150.7508 94.3292 -65.7488 59.5467 173.5329 57.6157 -177.0888 -63.1026 171.6932 -63.0113 50.9749 -19.8282 158.9337 160.0278 -21.2104 -179.9855 0.4563 1.1994 -178.3588 -179.6829 -2.1214 -0.9426 176.6189 -0.5384 179.643 179.0043 -0.8143 0.026 179.3211 -177.5809 1.7142 -0.3904 -179.7638 179.428 0.0546 0.6451 -179.9807 -178.6487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 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7.260800 7.608379 8.812701 8.373812 9.588210 9.592474 4.346133 2.838474 2.448055 2.449377 1.415341 1.414197 0.000000 2.576223 2.388150 2.065915 1.106273 2.141463 2.169907 3.542264 2.982943 4.316443 4.235298 4.514012 2.546991 4.036526 4.979765 4.833813 6.337327 6.225197 6.869929 0.000000 2.040487 4.744961 3.415674 2.158515 1.102346 2.860511 2.171045 2.740908 2.879696 3.181175 2.760865 4.521994 5.812583 7.015880 6.131991 8.258478 7.524284 8.483178 2.445646 0.000000 4.378619 4.185428 2.655061 2.194703 3.062620 1.107197 3.215637 2.189474 2.844354 2.666785 3.231333 3.653290 4.618044 5.622052 5.018147 6.739279 6.248620 7.011685 3.071226 3.461244 0.000000 4.578738 3.171188 2.759070 2.142457 3.525572 1.106182 4.334526 2.193366 4.324796 3.468270 4.381482 3.189440 4.415068 5.126626 5.277017 6.411045 6.535498 7.025185 2.356846 3.754335 1.767225 0.000000 2.553645 6.039763 4.031619 3.532165 2.124133 4.299374 1.106917 4.505062 2.180041 4.243315 3.003002 5.333259 6.162433 7.555436 5.900227 8.534059 7.112585 8.344787 4.259169 2.459556 4.287784 5.332190 0.000000 2.750588 5.084054 2.822427 2.924609 2.188699 3.702326 1.111488 4.474463 2.193663 4.437799 3.566657 4.123285 4.700115 6.108184 4.302650 6.985216 5.479476 6.722038 3.866213 3.091744 3.422683 4.603359 1.764844 0.000000 5.416153 5.231006 4.630214 3.453146 4.147985 2.174126 4.822153 1.107480 4.323238 2.152845 3.564986 5.344722 6.648026 7.424716 7.384252 8.712995 8.682356 9.278664 3.621337 3.771357 2.755692 2.304228 5.611295 5.509939 0.000000 3.999093 4.898510 4.133975 2.680698 2.875230 2.200143 3.810208 1.108751 3.725812 2.195258 2.945197 5.000621 6.423568 7.379880 7.067835 8.715292 8.455742 9.194467 2.720675 2.209191 3.058661 2.776499 4.390019 4.669908 1.762766 0.000000 4.587909 7.022421 4.803170 4.358825 3.534179 4.328911 2.152421 4.380439 1.107604 3.467221 2.186520 6.189567 6.884944 8.225703 6.547322 9.114570 7.637829 8.856906 5.354585 3.774685 3.815866 5.389166 2.375677 2.545453 5.334746 4.761295 0.000000 4.408549 5.766317 3.649079 3.264603 3.092513 2.868226 2.205139 3.245338 1.107097 2.667266 2.184146 4.965711 5.705391 6.940503 5.595014 7.887964 6.738733 7.801605 4.330512 3.492418 2.135513 3.831897 3.085036 2.454155 4.095905 3.920192 1.762203 0.000000 5.724820 6.459416 4.972621 4.063875 4.248836 2.845801 4.055267 2.171114 2.849274 1.110650 2.171454 6.074074 7.099308 8.107774 7.394188 9.211945 8.595106 9.431974 4.800966 4.068131 2.491744 3.549658 4.810276 4.688612 2.479144 3.095212 3.554101 2.486540 0.000000 5.788256 7.028209 5.783148 4.532881 4.430230 3.548534 4.527129 2.165173 3.551446 1.109489 2.166271 6.868094 8.102062 9.123072 8.506294 10.343841 9.808186 10.655186 4.993885 3.810862 3.705632 4.249528 5.007156 5.439467 2.390763 2.520186 4.247185 3.703042 1.772612 0.000000 4.007844 6.654288 5.006175 3.825648 2.883253 3.726357 2.683413 2.944454 2.199383 2.195275 1.108914 6.287195 7.459570 8.706270 7.593681 9.878249 8.916335 9.974562 4.400660 2.233825 3.904019 4.765277 2.739581 3.766758 3.883415 2.785908 2.764338 3.058715 3.095401 2.521270 0.000000 5.429062 7.659912 5.810106 4.840523 4.159065 4.322307 3.462279 3.563706 2.179214 2.151225 1.107948 7.140837 8.149337 9.384429 8.151956 10.454898 9.368321 10.449841 5.620088 3.795881 4.083475 5.333501 3.655347 4.316406 4.296326 3.883285 2.299858 2.740137 2.477155 2.389834 1.764979 0.000000 3.353090 3.218581 1.022742 2.153015 2.804269 2.860616 2.894584 4.265893 3.584807 4.833245 4.696420 2.083031 2.598544 3.936303 2.610908 4.915710 3.938468 4.919110 2.985132 3.820894 2.605796 3.262493 3.853389 2.320978 5.029638 4.651260 4.298319 3.164375 4.877443 5.914183 5.064628 5.613719 0.000000 0.993742 3.630071 2.423698 2.507783 2.010315 4.036255 2.813214 4.882872 4.279929 5.559056 5.054329 3.115512 3.990674 5.246056 4.085837 6.309905 5.384477 6.372428 2.644471 2.844819 4.427425 4.592107 3.070900 2.708456 5.821049 4.596601 4.947651 4.602457 6.129020 6.424440 4.785015 6.053633 2.842968 0.000000 6.306134 2.515865 3.997255 5.040792 6.317541 5.530617 7.103276 6.956535 7.832722 8.154137 8.586913 2.653922 2.161231 1.094899 3.429647 2.190972 3.919809 3.450143 4.836316 7.087480 5.729957 4.902218 7.966720 6.642380 7.162549 7.196425 8.673130 7.299392 8.161808 9.062517 8.843392 9.595626 4.427651 5.557946 0.000000 4.317233 4.049508 2.671920 4.048326 4.400121 4.972056 4.297108 6.382295 5.229123 6.900781 6.551407 2.829364 2.194038 3.449521 1.097009 3.922472 2.166911 3.435115 4.618603 5.497908 4.694215 5.234525 4.947661 3.345657 7.145985 6.674828 5.646550 4.897463 6.916597 7.987122 6.842786 7.389374 2.133377 3.463544 4.341594 0.000000 8.169879 4.922983 5.851744 7.151115 8.274098 7.645241 8.760353 9.158185 9.482324 10.182865 10.478320 4.675610 3.445641 2.174212 3.921715 1.095426 3.441087 2.180300 7.138199 9.184004 7.587471 7.109114 9.584048 8.051445 9.407929 9.503931 10.147335 8.860845 10.043698 11.168126 10.832604 11.411511 5.931826 7.283661 2.528168 5.017789 0.000000 6.720406 5.832956 5.008105 6.455524 6.885738 7.217398 6.653384 8.694366 7.440694 9.173242 8.849799 4.751239 3.447723 3.920719 2.176076 3.441442 1.095514 2.179610 6.959887 7.984680 6.805475 7.310790 7.234996 5.612654 9.360869 9.079236 7.686603 6.980418 9.025617 10.277622 9.233813 9.593558 4.454089 5.812409 5.015073 2.487860 4.347452 0.000000 8.329265 6.171450 6.224553 7.694494 8.492521 8.313859 8.574987 9.867540 9.315262 10.600862 10.579689 5.441639 3.934118 3.441121 3.441810 2.182202 2.179808 1.095645 7.964573 9.539871 8.013435 8.073890 9.282356 7.642407 10.323423 10.273787 9.732940 8.723422 10.399562 11.675740 10.987351 11.402540 5.936258 7.378693 4.359788 4.336477 2.513641 2.510879 0.000000 0.8400992 0.1924953 0.1834140 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= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 57057 LenC2= 10077 LenP2D= 32511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.02D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.940598056297 -787.932832151955 0.007765904342 -788.207032045848 -0.274199893893 -788.224518818131 -0.017486772283 -788.342724544993 -0.118205726862 -788.344458037027 -0.001733492034 -788.345012791098 -0.000554754072 -788.345110064561 -0.000097273462 -788.345115727722 -0.000005663161 -788.345230712954 -0.000114985232 -788.345231410045 -0.000000697091 -788.345231167189 0.000000242856 -788.345231535068 -0.000000367879 -788.345231560859 -0.000000025791 -788.345231561531 -0.000000000671 -788.345231561608 -0.000000000077 -788.345231561620 -0.000000000012 -788.345231562 17 7.850058219790e+02 -4.497090568937e+03 1.593244635002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.02480538e-03 -6.50667213e-01 -1.79323942e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 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 1 1 1 1 1 1 1 1 1 -0.002636650 -0.008265858 0.027693662 0.002528156 0.051972703 0.048826328 -0.006424159 0.003184963 0.011877717 0.000316467 0.002653639 0.002862796 -0.006429006 0.004056500 0.002685447 0.008909228 0.008149138 -0.003521483 -0.004182467 -0.003220112 -0.000795377 -0.005871908 0.011868224 -0.000034554 0.004029197 -0.008236948 -0.011046958 -0.011715180 0.004766860 0.000612168 -0.010045159 -0.002663208 -0.004300392 -0.007377439 -0.047027651 -0.043152832 -0.010189112 0.005476239 0.003030376 0.001841156 0.009192018 0.000672985 -0.005300918 -0.006299033 0.000135761 0.005704649 0.008058480 -0.003153450 0.002754096 -0.010189932 -0.000233402 0.009613391 -0.004695446 -0.004590538 0.001242036 -0.010005946 -0.012578266 0.010088791 -0.002727766 -0.008279204 0.000831791 0.003307500 0.003518466 0.001214130 -0.002265256 0.001529111 0.000280805 0.003890622 0.000276798 0.004327707 -0.000265786 0.000409103 -0.000561680 -0.001180952 -0.000970430 -0.000515793 0.001284016 -0.000934756 0.001143863 -0.000401901 0.000674958 -0.003741819 -0.004094686 -0.000755628 0.001634042 -0.000372666 -0.000684483 -0.000320874 -0.000129211 0.000520517 -0.000344523 0.000063943 -0.000106598 0.000159678 0.001303641 -0.000392100 0.004290935 -0.002380202 -0.005154175 0.011703407 -0.000978294 -0.003953416 -0.001313699 0.002079151 0.000663149 -0.003186496 -0.002764811 0.001886461 0.002785726 0.002669733 -0.001803818 0.001168041 -0.004380941 0.000150203 0.003589591 -0.001430761 -0.001584147 0.051972703 0.010410703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.361295524866 -788.361351837005 -0.000056312139 -788.361350980965 0.000000856040 -788.361448963195 -0.000097982230 -788.361448259510 0.000000703685 -788.361449371115 -0.000001111605 -788.361449483620 -0.000000112504 -788.361449489524 -0.000000005904 -788.361449489700 -0.000000000176 -788.361449489741 -0.000000000040 -788.361449489692 0.000000000049 -788.361449490 11 7.842898157038e+02 -4.462855856236e+03 1.576558544092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 C 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85943 0.94559 0.92161 1.02332 1.30442 1.10521 0.23595 0.50567 0.40422 1.13252 0.85919 0.97218 0.86438 1.31631 1.02494 1.03504 0.45414 0.27348 0.33180 1.15919 0.83107 0.82018 0.74883 0.95877 1.06573 1.07516 0.13883 0.31601 0.32855 1.17437 0.81405 0.73125 0.59827 0.76526 0.89782 0.92699 -0.00336 0.06568 0.15234 1.17446 0.81401 0.74059 0.56825 0.90016 0.86419 0.77383 0.13356 0.05347 0.06786 1.17430 0.81416 0.72386 0.63426 0.87461 0.90545 0.87649 0.08616 0.20063 0.13117 1.17431 0.81418 0.72569 0.62079 0.89522 0.88365 0.87699 0.18486 0.17818 0.11081 1.17430 0.81425 0.72264 0.63435 0.84756 0.90048 0.90413 0.06848 0.15493 0.15561 1.17431 0.81424 0.72321 0.62727 0.86841 0.90797 0.87393 0.10136 0.14071 0.16035 1.17433 0.81425 0.72549 0.61890 0.89519 0.85844 0.88858 0.16873 0.08750 0.18818 1.17431 0.81426 0.72343 0.63326 0.87793 0.85600 0.91510 0.14044 0.07486 0.16467 1.17453 0.81400 0.79059 0.25010 0.89065 0.81714 0.78172 0.08227 0.10975 0.13581 1.17437 0.81389 0.75301 0.47668 0.89741 0.90798 0.79648 -0.05510 -0.20853 0.18529 1.17441 0.81401 0.75574 0.56247 0.90061 0.94064 0.76303 0.03720 0.19822 0.19947 1.17439 0.81403 0.75099 0.55668 0.92051 0.91062 0.77950 0.15522 0.08033 0.22785 1.17442 0.81414 0.75601 0.52783 0.92322 0.90942 0.77212 0.10233 0.03975 0.20488 1.17442 0.81413 0.75558 0.52175 0.90064 0.92754 0.77598 -0.01534 0.15455 0.22598 1.17444 0.81416 0.75869 0.52501 0.92456 0.90213 0.76915 0.13060 0.00622 0.22151 0.50849 0.20268 0.52140 0.25036 0.51541 0.29959 0.51441 0.24397 0.51155 0.25018 0.51467 0.30887 0.51512 0.28321 0.51414 0.28571 0.51572 0.27366 0.51712 0.28941 0.51388 0.29031 0.51471 0.28171 0.51426 0.28498 0.51563 0.28679 0.49649 0.20192 0.48505 0.17710 0.50977 0.21500 0.51713 0.26173 0.51529 0.25127 0.51560 0.25417 0.51531 0.25124 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N 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 H H H H H H H H H -0.437780 -0.263973 -0.442328 -0.122663 -0.090368 -0.421094 -0.464679 -0.376731 -0.391759 -0.419614 -0.374263 0.153444 0.258526 -0.345797 -0.370114 -0.224115 -0.235231 -0.226469 0.288838 0.228248 0.185007 0.241620 0.238278 0.176461 0.201668 0.200152 0.210616 0.193470 0.195807 0.203579 0.200753 0.197584 0.301596 0.337842 0.275231 0.221135 0.233439 0.230232 0.233452 0.00000 3.31536912e-02 -7.81034681e-01 -1.75219270e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0843 -1.9852 -4.4536 4.8768 -92.3769 -108.2580 -120.4471 -5.7359 0.1879 1.1524 14.6504 -1.2307 -13.4198 -5.7359 0.1879 1.1524 96.9771 -1.8830 -13.2571 22.5370 9.3157 -26.2441 15.0451 4.6547 -14.2282 -5.4184 -5991.9547 -1086.3075 -801.5938 30.0331 -162.0602 -14.4452 -23.8474 17.0158 -8.8627 -1210.6011 -1286.5386 -330.5122 45.9266 -23.7567 -34.4213 0 -788.3614495 4.95E-9 2.292E-5 10.8922451,-0.9149798,-9.9772653,-4.2645021,0.1397154,0.8567749 C01 [X(C15H21N1O2)] 0.0331537 -0.7810347 -1.7521927 @ 0.000044264 -0.000053168 0.000016748 0.000001770 0.000029997 0.000039835 0.000031353 0.000006530 -0.000023874 0.000029254 -0.000059947 0.000035826 -0.000060317 0.000022669 -0.000093513 -0.000018633 0.000014006 0.000008145 0.000009785 0.000013255 0.000015512 0.000010665 0.000002541 -0.000000022 -0.000004508 0.000007990 -0.000009359 0.000017828 -0.000010445 0.000026400 0.000004872 0.000022674 -0.000000349 0.000021054 -0.000088219 -0.000001109 -0.000000658 0.000049969 0.000000273 -0.000072069 -0.000008637 0.000020404 0.000010930 -0.000046487 -0.000015336 0.000031234 -0.000032005 -0.000006788 -0.000033847 -0.000005781 0.000001578 0.000010254 0.000026469 0.000004440 0.000002636 -0.000003677 0.000002839 0.000004960 -0.000003153 0.000004810 0.000005184 0.000023382 0.000008496 -0.000000756 0.000009884 0.000010958 -0.000005578 -0.000006053 -0.000031240 -0.000005936 -0.000003692 -0.000010562 -0.000003597 0.000012842 0.000012348 0.000003270 0.000009746 0.000003654 -0.000003322 0.000014668 -0.000024411 -0.000002888 0.000009530 -0.000005410 -0.000000696 0.000022491 0.000000577 -0.000002079 0.000021772 0.000009926 0.000001680 -0.000002930 -0.000007069 -0.000003744 0.000017075 -0.000015494 -0.000010860 0.000009340 0.000004605 -0.000023388 -0.000012209 0.000003854 0.000016458 -0.000013773 0.000018682 -0.000006169 0.000008552 -0.000003587 0.000001416 -0.000007557 0.000014221 -0.000000498 0.000002006 -0.000016010 0.000000675 0.000000345 0.000000002 226.16599999999988 AuxInfo=1/0/N:10,11,18,16,17,8,9,14,15,6,7,13,4,5,12,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.3,18.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000273896 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:10,11,18,16,17,8,9,14,15,6,7,13,4,5,12,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.3,18.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29022.inp" -scrdir="/scratch/" chk=000273896-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 000273896 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 16 16 14 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000463 0.000101 0.086086 0.027684 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.986274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.6460760917 222 516 222 67 67 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:10,11,18,16,17,8,9,14,15,6,7,13,4,5,12,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.3,18.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.153961 0.000000 2.916253 2.332176 0.000000 2.462235 2.861312 1.482857 0.000000 1.477800 4.131288 2.481642 1.550424 0.000000 3.890336 3.624264 2.499591 1.555522 2.640586 0.000000 2.465420 5.236005 3.116264 2.650202 1.546339 3.310014 0.000000 4.430961 4.885477 3.911388 2.630797 3.099981 1.556586 3.733472 0.000000 3.896747 6.062253 3.939793 3.329754 2.647227 3.246611 1.554192 3.331324 0.000000 5.020150 6.188999 4.769033 3.616137 3.585093 2.632034 3.607505 1.552745 2.634072 0.000000 4.439414 6.582317 4.790697 3.751033 3.108070 3.331701 2.632125 2.671477 1.558371 1.553040 0.000000 3.784381 1.270535 1.395140 2.517846 3.681260 3.384543 4.481232 4.830601 5.325297 5.905816 6.104840 0.000000 4.833868 2.432033 2.465725 3.862313 4.854179 4.624804 5.340145 6.145993 6.174804 7.079631 7.181582 1.509032 0.000000 6.081551 2.866012 3.718613 4.987845 6.127366 5.581494 6.714818 7.089157 7.483010 8.141564 8.409908 2.501693 1.418349 0.000000 4.984760 3.704675 2.940254 4.417685 5.066661 5.244144 5.173296 6.745952 6.038411 7.427832 7.274021 2.578934 1.420061 2.448523 0.000000 7.208540 4.267707 4.898924 6.262105 7.308904 6.834169 7.725826 8.370042 8.478282 9.329229 9.529143 3.810761 2.454775 1.409922 2.826295 0.000000 6.311614 4.871701 4.340250 5.820771 6.447833 6.565167 6.434068 8.085056 7.238876 8.717373 8.547090 3.863439 2.456674 2.825326 1.412410 2.447938 0.000000 7.311190 5.100580 5.151597 6.615316 7.449215 7.260801 7.608380 8.812702 8.373813 9.588210 9.592474 4.346134 2.838474 2.448054 2.449378 1.415341 1.414197 0.000000 2.576222 2.388151 2.065916 1.106273 2.141462 2.169907 3.542264 2.982943 4.316442 4.235298 4.514012 2.546991 4.036527 4.979766 4.833813 6.337328 6.225197 6.869930 0.000000 2.040487 4.744961 3.415673 2.158515 1.102345 2.860510 2.171045 2.740908 2.879696 3.181175 2.760866 4.521993 5.812582 7.015879 6.131990 8.258478 7.524283 8.483178 2.445646 0.000000 4.378619 4.185428 2.655061 2.194703 3.062620 1.107197 3.215637 2.189475 2.844354 2.666785 3.231334 3.653289 4.618044 5.622052 5.018147 6.739279 6.248619 7.011685 3.071226 3.461244 0.000000 4.578738 3.171188 2.759070 2.142457 3.525572 1.106182 4.334526 2.193366 4.324797 3.468271 4.381482 3.189439 4.415067 5.126626 5.277016 6.411044 6.535497 7.025185 2.356847 3.754335 1.767225 0.000000 2.553646 6.039763 4.031619 3.532165 2.124133 4.299374 1.106918 4.505063 2.180041 4.243315 3.003002 5.333259 6.162433 7.555436 5.900227 8.534059 7.112584 8.344787 4.259169 2.459556 4.287784 5.332190 0.000000 2.750588 5.084054 2.822426 2.924609 2.188699 3.702325 1.111489 4.474463 2.193663 4.437799 3.566658 4.123284 4.700115 6.108184 4.302649 6.985216 5.479476 6.722038 3.866213 3.091744 3.422683 4.603359 1.764844 0.000000 5.416154 5.231006 4.630215 3.453147 4.147985 2.174127 4.822153 1.107480 4.323238 2.152845 3.564986 5.344722 6.648027 7.424717 7.384252 8.712996 8.682356 9.278665 3.621338 3.771357 2.755692 2.304229 5.611296 5.509939 0.000000 3.999093 4.898510 4.133976 2.680698 2.875230 2.200143 3.810208 1.108751 3.725812 2.195258 2.945197 5.000621 6.423568 7.379881 7.067835 8.715293 8.455742 9.194468 2.720675 2.209191 3.058661 2.776500 4.390020 4.669908 1.762766 0.000000 4.587909 7.022421 4.803169 4.358824 3.534178 4.328911 2.152420 4.380439 1.107603 3.467221 2.186520 6.189567 6.884944 8.225703 6.547321 9.114570 7.637828 8.856906 5.354585 3.774684 3.815866 5.389166 2.375677 2.545453 5.334746 4.761295 0.000000 4.408549 5.766317 3.649079 3.264603 3.092513 2.868226 2.205138 3.245337 1.107097 2.667266 2.184146 4.965711 5.705391 6.940503 5.595015 7.887964 6.738733 7.801605 4.330512 3.492417 2.135513 3.831897 3.085036 2.454155 4.095904 3.920191 1.762203 0.000000 5.724820 6.459416 4.972621 4.063875 4.248835 2.845801 4.055266 2.171113 2.849274 1.110650 2.171454 6.074073 7.099308 8.107774 7.394188 9.211945 8.595106 9.431974 4.800966 4.068130 2.491744 3.549658 4.810276 4.688612 2.479144 3.095212 3.554101 2.486539 0.000000 5.788256 7.028209 5.783148 4.532881 4.430230 3.548534 4.527128 2.165173 3.551446 1.109489 2.166271 6.868094 8.102062 9.123073 8.506294 10.343841 9.808186 10.655186 4.993885 3.810862 3.705633 4.249528 5.007155 5.439467 2.390762 2.520185 4.247185 3.703041 1.772611 0.000000 4.007844 6.654288 5.006175 3.825647 2.883252 3.726357 2.683411 2.944454 2.199382 2.195275 1.108914 6.287194 7.459569 8.706269 7.593680 9.878249 8.916334 9.974562 4.400659 2.233825 3.904019 4.765277 2.739580 3.766757 3.883415 2.785908 2.764337 3.058714 3.095401 2.521270 0.000000 5.429062 7.659913 5.810106 4.840523 4.159064 4.322307 3.462278 3.563706 2.179214 2.151225 1.107948 7.140837 8.149337 9.384430 8.151956 10.454898 9.368321 10.449842 5.620088 3.795881 4.083475 5.333501 3.655346 4.316406 4.296326 3.883285 2.299858 2.740137 2.477155 2.389834 1.764979 0.000000 3.353090 3.218580 1.022741 2.153014 2.804269 2.860616 2.894584 4.265893 3.584807 4.833245 4.696420 2.083031 2.598544 3.936303 2.610908 4.915710 3.938467 4.919111 2.985132 3.820893 2.605796 3.262493 3.853389 2.320977 5.029638 4.651260 4.298319 3.164375 4.877443 5.914182 5.064628 5.613719 0.000000 0.993742 3.630071 2.423698 2.507783 2.010316 4.036254 2.813215 4.882872 4.279929 5.559056 5.054330 3.115512 3.990673 5.246056 4.085836 6.309904 5.384476 6.372428 2.644471 2.844819 4.427425 4.592107 3.070900 2.708456 5.821050 4.596601 4.947650 4.602457 6.129020 6.424440 4.785015 6.053633 2.842968 0.000000 6.306134 2.515865 3.997255 5.040793 6.317541 5.530617 7.103276 6.956535 7.832722 8.154137 8.586913 2.653923 2.161232 1.094900 3.429647 2.190973 3.919809 3.450143 4.836316 7.087479 5.729957 4.902218 7.966720 6.642379 7.162549 7.196425 8.673130 7.299392 8.161808 9.062516 8.843391 9.595626 4.427651 5.557946 0.000000 4.317233 4.049507 2.671919 4.048326 4.400122 4.972056 4.297109 6.382295 5.229124 6.900781 6.551408 2.829365 2.194038 3.449521 1.097009 3.922472 2.166910 3.435115 4.618604 5.497908 4.694215 5.234524 4.947661 3.345657 7.145986 6.674828 5.646549 4.897463 6.916597 7.987122 6.842786 7.389374 2.133378 3.463544 4.341594 0.000000 8.169879 4.922983 5.851743 7.151115 8.274098 7.645240 8.760352 9.158185 9.482323 10.182865 10.478320 4.675610 3.445641 2.174211 3.921715 1.095426 3.441086 2.180299 7.138199 9.184003 7.587470 7.109113 9.584048 8.051445 9.407929 9.503931 10.147334 8.860845 10.043698 11.168125 10.832603 11.411511 5.931825 7.283661 2.528168 5.017788 0.000000 6.720406 5.832955 5.008105 6.455525 6.885738 7.217398 6.653384 8.694367 7.440695 9.173242 8.849799 4.751239 3.447723 3.920719 2.176077 3.441442 1.095514 2.179610 6.959888 7.984680 6.805475 7.310790 7.234996 5.612654 9.360870 9.079237 7.686603 6.980419 9.025617 10.277623 9.233813 9.593558 4.454090 5.812408 5.015073 2.487860 4.347451 0.000000 8.329265 6.171450 6.224553 7.694494 8.492522 8.313858 8.574987 9.867540 9.315262 10.600861 10.579689 5.441639 3.934118 3.441120 3.441810 2.182202 2.179808 1.095645 7.964573 9.539871 8.013435 8.073889 9.282356 7.642407 10.323423 10.273788 9.732939 8.723422 10.399562 11.675740 10.987350 11.402540 5.936258 7.378692 4.359788 4.336476 2.513640 2.510879 0.000000 C15H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:10,11,18,16,17,8,9,14,15,6,7,13,4,5,12,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.3,18.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7;s8;s9s10;s2s3;s12;s13;s13;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8400994 0.1924953 0.1834140 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= 57057 LenC2= 10077 LenP2D= 32511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.02D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.972059897856 -787.910305031962 0.061754865894 -788.192703056822 -0.282398024860 -788.263304576937 -0.070601520115 -788.357757656541 -0.094453079604 -788.360529577331 -0.002771920790 -788.361379518013 -0.000849940682 -788.361501311250 -0.000121793237 -788.361511706434 -0.000010395184 -788.361330811594 0.000180894840 -788.361331357834 -0.000000546240 -788.361331383571 -0.000000025736 -788.361331548362 -0.000000164791 -788.361331568702 -0.000000020340 -788.361331569844 -0.000000001142 -788.361331569975 -0.000000000131 -788.361331569996 -0.000000000021 -788.361331569952 0.000000000045 -788.361331570 18 7.842903468954e+02 -4.462856253359e+03 1.576558498802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923984. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.10D+02 1.01D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.04D+02 2.14D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.52D-01 8.53D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 9.45D-05 9.68D-04. 65 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.82D-08 1.79D-05. 3 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.31D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 9.83D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 538 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.663 -1.820 166.984 8.603 -8.903 119.825 348.195 4.524 330.749 29.597 -37.982 209.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3036.300S 2018-03-12T21:20:58.000+01:00 -18.74875 -18.73522 -14.03173 -10.00554 -9.94732 -9.93894 -9.92944 -9.92569 -9.92164 -9.92130 -9.91820 -9.91550 -9.89875 -9.89817 -9.89807 -9.89662 -9.89580 -9.89539 -0.94866 -0.91958 -0.84725 -0.78980 -0.74280 -0.70871 -0.69882 -0.68860 -0.68494 -0.62286 -0.61167 -0.58170 -0.55924 -0.53963 -0.53747 -0.52697 -0.50198 -0.48996 -0.45369 -0.43600 -0.43453 -0.42253 -0.41191 -0.39895 -0.39552 -0.38967 -0.38605 -0.38346 -0.37560 -0.36838 -0.35512 -0.34471 -0.34030 -0.32833 -0.32590 -0.32171 -0.31341 -0.31195 -0.30656 -0.29294 -0.28703 -0.27792 -0.26566 -0.25915 -0.24114 -0.23735 -0.22584 -0.20954 -0.20615 -0.07806 -0.05118 0.00337 0.03362 0.05289 0.07721 0.08263 0.09279 0.09504 0.09932 0.10161 0.10594 0.11898 0.12221 0.12457 0.12822 0.13088 0.14045 0.14383 0.15204 0.15296 0.15896 0.16564 0.17039 0.17355 0.17923 0.18306 0.19840 0.19935 0.20722 0.20850 0.21282 0.21903 0.22861 0.23832 0.24844 0.25650 0.26394 0.26532 0.27231 0.27467 0.28637 0.29388 0.30186 0.30445 0.30983 0.31340 0.32129 0.32659 0.33274 0.34066 0.34547 0.34943 0.35982 0.36588 0.36781 0.37313 0.38094 0.38422 0.38786 0.39925 0.40204 0.40798 0.41405 0.42054 0.42665 0.43174 0.43409 0.44129 0.45171 0.46411 0.47414 0.47712 0.48790 0.50285 0.51006 0.52019 0.53664 0.54674 0.56534 0.57731 0.58022 0.60186 0.61436 0.62393 0.63846 0.65162 0.65858 0.67927 0.70115 0.71947 0.72822 0.75839 0.80552 0.82352 0.84275 0.85259 0.86444 0.87363 0.89887 0.91516 0.92273 0.93208 0.94189 0.95612 0.96328 0.97319 0.99484 0.99643 1.01379 1.03593 1.04207 1.05826 1.07906 1.08917 1.10404 1.10459 1.12250 1.12857 1.13316 1.15848 1.16749 1.17477 1.21897 1.24646 1.25243 1.25667 1.28297 1.31574 1.33496 1.38961 1.45547 1.47431 1.48787 1.55922 1.70436 1.74607 22.28286 22.46658 22.49093 22.53196 22.54206 22.55550 22.58124 22.63764 22.65251 22.65638 22.66413 22.67060 22.68249 22.69311 22.76366 31.51611 41.54264 41.56328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N 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 H H H H H H H H H -0.437799 -0.264001 -0.442208 -0.123138 -0.089850 -0.420879 -0.464648 -0.376536 -0.391882 -0.419611 -0.374115 0.153590 0.258451 -0.345732 -0.370041 -0.224090 -0.235240 -0.226469 0.288864 0.228115 0.184909 0.241579 0.238223 0.176402 0.201631 0.200047 0.210637 0.193474 0.195762 0.203554 0.200696 0.197571 0.301538 0.337818 0.275185 0.221100 0.233420 0.230236 0.233438 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 O O N C C C C C C C C C C C C C C C -0.099981 -0.264001 -0.140670 0.165725 0.138266 0.005608 -0.050023 0.025142 0.012229 -0.020295 0.024152 0.153590 0.258451 -0.070547 -0.148941 0.009330 -0.005004 0.006969 0.00000 -1.12730871e-02 9.81588516e-01 -1.64843818e+00 2.29663011e+02 -1.81999836e+00 1.66983839e+02 8.60299304e+00 -8.90274021e+00 1.19825495e+02 -17.5518 -12.6865 -2.8447 -0.0003 0.0001 0.0005 21.1525 28.9449 42.1111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3696 28.1731 42.0322 56.8167 101.0074 125.2588 159.3708 166.5046 198.6185 211.0238 226.1167 265.4408 299.0511 305.8714 317.7377 354.8760 364.0071 402.9822 412.0066 427.1132 452.2191 468.3213 506.2456 530.8322 563.3044 602.8593 615.2927 655.1798 687.3051 702.1040 703.8223 772.8325 788.2402 795.3863 816.4409 851.8529 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