Gaussian 09 GINC-KIMIK2031 CBGUSER 000106303 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.23429999999985 0 1 AuxInfo=1/0/N:14,18,19,10,16,6,8,11,13,7,9,12,15,17,5,3,4,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40S1O1NNNCCCC3CC3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3s8;s3;s9;s4;s11s12;s10;s2s5s12;s4;s1s4s5;s16;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13762.inp" -scrdir="/scratch/" chk=000106303.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000106303 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 32 16 14 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 14 14 14 16 16 16 18 18 18 19 19 19 17 15 7 9 10 12 16 17 15 17 19 7 8 20 21 22 23 9 24 25 11 14 26 27 13 28 13 15 29 30 31 32 18 33 34 35 36 37 38 39 40 1.6735 1.2186 1.4555 1.3843 1.4449 1.379 1.4561 1.4168 1.3853 1.4061 1.4566 1.5296 1.5303 1.0978 1.0941 1.0936 1.0959 1.5103 1.0935 1.0958 1.3389 1.5148 1.0962 1.0962 1.445 1.0645 1.3343 1.4863 1.0854 1.0949 1.0948 1.0959 1.5147 1.0909 1.0992 1.0954 1.0942 1.0947 1.0938 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 7 7 9 12 12 16 15 15 17 7 7 7 8 8 20 3 3 3 6 6 22 6 6 6 9 9 24 3 3 8 3 3 3 14 14 26 9 9 13 4 4 13 11 11 12 10 10 10 30 30 31 2 2 5 4 4 4 18 18 33 1 1 4 16 16 16 35 35 36 5 5 5 38 38 39 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 10 10 16 17 17 17 19 19 8 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 8 11 11 14 26 27 26 27 27 13 28 28 13 15 15 12 29 29 30 31 32 31 32 32 5 12 12 18 33 34 33 34 34 4 5 5 35 36 37 36 37 37 38 39 40 39 40 40 112.5778 119.9091 126.9193 123.0495 109.3737 127.5766 111.5337 122.4931 125.9731 104.5162 109.7552 112.4483 109.6059 112.6568 107.8219 102.2334 114.569 110.5176 108.8197 110.6123 109.8404 102.379 109.4662 110.2432 114.5382 110.2022 109.7738 108.3229 129.098 122.5747 111.4867 109.6711 109.9809 109.1628 108.8526 107.598 123.4437 110.1892 125.892 128.7394 107.9301 123.3304 123.4727 118.4971 118.021 111.9673 112.5189 109.3109 109.2476 106.7412 106.7612 129.7248 125.6072 104.6679 111.4885 114.2737 105.3754 121.0925 103.3699 98.2423 127.0774 126.428 106.4945 111.3726 112.3807 110.1481 106.9975 107.6495 108.0973 108.9407 110.8425 108.9383 109.6295 108.8239 109.6305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 16 16 17 17 12 12 12 17 17 17 12 12 16 16 17 17 19 19 15 15 19 19 15 15 15 17 17 17 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 24 24 25 25 3 3 8 8 3 3 3 26 26 26 27 27 27 9 9 28 28 4 4 15 15 4 4 13 13 4 4 4 33 33 33 34 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 6 22 23 6 22 23 8 11 8 11 14 26 27 14 26 27 13 15 13 15 18 33 34 18 33 34 1 5 1 5 2 12 2 12 1 4 1 4 38 39 40 38 39 40 3 22 23 3 22 23 3 22 23 9 24 25 9 24 25 9 24 25 3 11 3 11 3 11 13 28 13 28 30 31 32 30 31 32 30 31 32 12 29 12 29 11 29 11 29 2 5 2 5 35 36 37 35 36 37 35 36 37 -19.7988 -137.3198 97.9608 168.4363 50.9154 -73.8041 0.9376 -179.8217 172.0034 -8.7559 -11.1233 109.8979 -131.9628 178.3989 -60.5799 57.5594 0.0431 -179.8955 179.9375 -0.0011 -91.6081 50.2384 156.9233 88.5176 -129.6358 -22.9509 -179.9224 0.0178 -0.0341 179.9061 -179.8697 0.0279 0.0402 179.9377 179.9115 -0.0292 0.0054 -179.9353 120.8601 0.1506 -120.5586 -59.2435 -179.953 59.3378 30.2282 151.787 -87.4637 -87.2413 34.3175 155.0667 152.7427 -85.6985 35.0507 -29.74 -151.6469 87.5033 87.832 -34.0748 -154.9246 -152.1183 85.9749 -34.8749 18.3498 -160.9509 136.7259 -42.5748 -98.9229 81.7764 -179.1533 -6.6522 -0.0087 172.4924 -62.4554 61.0511 179.4806 176.2272 -60.2663 58.1632 59.0417 -177.4518 -59.0223 -179.9946 -1.1253 8.7017 -172.429 0.0719 -178.8024 -179.998 1.1276 179.887 -0.0161 -0.0557 -179.9588 -58.5712 61.471 -177.9375 162.5484 -77.4094 43.1821 54.1629 174.2051 -65.2034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 11203 LenP2D= 35319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.40D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00262 0.00561 0.00598 0.00932 0.00989 0.01039 0.01248 0.01317 0.01336 0.01489 0.01573 0.01599 0.01689 0.02103 0.02187 0.02279 0.02788 0.02950 0.03235 0.03601 0.03696 0.04235 0.04468 0.04526 0.04969 0.05340 0.05408 0.05502 0.05620 0.05650 0.05846 0.05856 0.05882 0.06089 0.06892 0.07361 0.07522 0.07816 0.08201 0.08300 0.09368 0.09642 0.09724 0.10985 0.12862 0.13023 0.15427 0.15885 0.15975 0.15999 0.16002 0.16011 0.16034 0.16068 0.16145 0.16174 0.16403 0.21257 0.21840 0.22088 0.22267 0.22390 0.23147 0.23608 0.24511 0.24769 0.25006 0.25058 0.25106 0.25180 0.27473 0.28330 0.29025 0.30368 0.30823 0.31234 0.32538 0.32962 0.33814 0.33922 0.34059 0.34078 0.34129 0.34142 0.34200 0.34211 0.34259 0.34276 0.34318 0.34354 0.34368 0.34385 0.34399 0.34422 0.34493 0.34782 0.35238 0.35559 0.36443 0.37396 0.37861 0.38576 0.39052 0.39321 0.39772 0.41471 0.43826 0.46081 0.47648 0.51754 0.56320 0.61685 0.93035 RFO step: Lambda=-1.03545904D-07. 1 2 0.00142977 0.00000074 0.00000064 0.00000054 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 R41 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 A74 A75 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 3.23171 2.39266 2.80780 2.62379 2.78562 2.68953 2.78056 2.64424 2.69214 2.64856 2.76189 2.92414 2.93511 2.08619 2.08256 2.08321 2.10128 2.88356 2.08323 2.09204 2.63750 2.90702 2.10340 2.09174 2.70572 2.06525 2.62152 2.79789 2.07775 2.08704 2.08649 2.08653 2.91654 2.08686 2.08800 2.08516 2.08666 2.08951 2.08454 2.08261 2.08478 1.95781 2.14604 2.14440 2.21737 1.93441 2.13061 1.94808 2.16033 2.17477 1.81261 1.91319 1.95927 1.92063 1.96893 1.88840 1.79122 1.93857 1.93282 1.96741 1.94765 1.88605 1.81686 1.96353 1.94569 1.95911 1.91133 1.86828 1.89273 2.18731 2.20263 1.98448 1.91769 1.87885 1.91639 1.89873 1.86335 2.12975 2.06813 2.08529 2.31400 1.85420 2.11495 2.29823 2.04925 1.93571 1.94287 1.95826 1.90470 1.89522 1.88340 1.87679 2.18607 2.26723 1.82988 1.96696 1.89515 1.85222 1.95060 1.91103 1.88357 2.22539 2.19969 1.85810 1.91854 1.95165 1.92009 1.89092 1.88689 1.89429 1.92705 1.86935 1.93015 1.92496 1.89052 1.92214 -0.41602 -2.52267 1.66470 2.99967 0.89302 -1.20279 0.13819 -2.97035 3.00599 -0.10255 -0.55292 1.60277 -2.65754 2.89171 -1.23579 0.78709 -0.03764 3.11327 -3.13675 0.01416 -1.38252 0.78823 2.80921 1.71222 -2.40022 -0.37924 3.12823 -0.01260 0.02665 -3.11418 -3.14095 0.00255 0.00111 -3.13858 -3.13490 0.00594 0.00623 -3.13612 2.12076 0.02441 -2.07030 -1.02031 -3.11666 1.07182 0.51030 2.59697 -1.56003 -1.54151 0.54516 2.67134 2.64253 -1.55398 0.57220 -0.43982 -2.56521 1.61900 1.60681 -0.51858 -2.61755 -2.56564 1.59216 -0.50681 0.20041 -2.97461 2.32872 -0.84629 -1.88194 1.22623 -3.11793 0.03132 0.06252 -3.07142 -1.00950 1.11852 -3.08642 3.11730 -1.03787 1.04037 1.08391 -3.07126 -0.99302 -3.12368 0.01934 0.01019 -3.12998 0.01840 -3.12455 -3.13365 0.00659 3.13374 -0.00988 0.00017 3.13973 -1.07832 1.02266 3.12893 3.06490 -1.11730 0.98897 0.97884 3.07982 -1.09709 0.00004 0.00004 0.00004 0.00001 0.00002 0.00002 0.00004 -0.00003 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00007 0.00000 0.00007 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00058 -0.00069 -0.00083 -0.00082 -0.00078 -0.00091 -0.00090 -0.00076 -0.00089 -0.00088 0.00074 0.00068 0.00082 0.00076 0.00091 0.00085 -0.00013 -0.00013 -0.00006 -0.00006 -0.00062 -0.00056 -0.00064 -0.00049 -0.00043 -0.00051 -0.00051 -0.00046 -0.00053 0.00007 0.00023 0.00006 0.00023 0.00019 0.00003 0.00071 0.00056 -0.00023 0.00000 -0.00063 -0.00040 -0.00052 -0.00051 -0.00054 -0.00048 -0.00047 -0.00050 -0.00055 -0.00053 -0.00056 0.00015 0.00010 0.00019 0.00008 0.00006 0.00009 0.00016 -0.00012 0.00016 0.00000 -0.00005 -0.00004 -0.00005 0.00004 0.00001 -0.00001 0.00005 0.00002 0.00000 0.00009 -0.00002 0.00006 0.00000 0.00003 -0.00001 0.00008 -0.00006 -0.00015 0.00001 0.00002 0.00002 -0.00001 0.00021 -0.00008 0.00004 -0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00011 0.00019 0.00001 0.00015 0.00005 -0.00016 -0.00003 0.00000 0.00003 -0.00015 -0.00002 0.00010 -0.00008 0.00012 0.00002 -0.00007 -0.00005 -0.00006 0.00025 -0.00006 -0.00001 -0.00002 0.00017 -0.00007 0.00008 -0.00005 -0.00012 -0.00007 -0.00008 0.00014 -0.00005 0.00005 -0.00007 0.00009 0.00003 -0.00004 0.00011 0.00011 -0.00022 -0.00027 -0.00001 0.00028 -0.00009 0.00005 0.00004 -0.00012 -0.00004 0.00012 0.00002 0.00007 -0.00003 -0.00014 0.00014 0.00000 -0.00009 -0.00012 -0.00007 -0.00008 0.00007 0.00030 0.00000 0.00000 -0.00001 -0.00013 -0.00017 0.00002 0.00018 0.00008 0.00004 0.00001 -0.00010 0.00006 0.00004 0.00001 -0.00002 -0.00032 -0.00054 -0.00045 -0.00067 -0.00089 -0.00080 -0.00016 -0.00023 0.00022 0.00015 -0.00033 -0.00021 -0.00028 -0.00070 -0.00058 -0.00065 0.00121 0.00063 0.00039 -0.00018 -0.00096 -0.00121 -0.00095 -0.00006 -0.00031 -0.00005 -0.00033 0.00028 -0.00111 -0.00050 0.00041 0.00015 0.00053 0.00027 0.00033 -0.00027 0.00021 -0.00039 0.00072 0.00073 0.00078 0.00086 0.00087 0.00092 0.00064 0.00066 0.00078 0.00082 0.00084 0.00096 0.00075 0.00077 0.00088 -0.00074 -0.00093 -0.00084 -0.00089 -0.00107 -0.00099 -0.00083 -0.00102 -0.00093 0.00056 0.00062 0.00080 0.00087 0.00067 0.00074 0.00034 0.00042 0.00027 0.00035 -0.00048 -0.00058 -0.00057 -0.00058 -0.00067 -0.00066 -0.00059 -0.00068 -0.00067 -0.00021 0.00007 -0.00029 -0.00001 0.00018 -0.00009 0.00083 0.00055 -0.00025 0.00002 -0.00075 -0.00047 -0.00066 -0.00063 -0.00069 -0.00038 -0.00036 -0.00041 -0.00075 -0.00073 -0.00078 3.23186 2.39276 2.80798 2.62387 2.78568 2.68962 2.78072 2.64411 2.69230 2.64855 2.76184 2.92410 2.93506 2.08623 2.08257 2.08320 2.10134 2.88358 2.08323 2.09213 2.63747 2.90708 2.10340 2.09177 2.70571 2.06533 2.62146 2.79774 2.07775 2.08706 2.08651 2.08652 2.91675 2.08678 2.08805 2.08515 2.08669 2.08953 2.08455 2.08265 2.08480 1.95770 2.14623 2.14441 2.21752 1.93445 2.13045 1.94806 2.16034 2.17479 1.81246 1.91316 1.95937 1.92056 1.96905 1.88842 1.79115 1.93851 1.93276 1.96766 1.94759 1.88604 1.81684 1.96370 1.94561 1.95919 1.91128 1.86816 1.89266 2.18723 2.20277 1.98443 1.91774 1.87878 1.91647 1.89876 1.86330 2.12986 2.06824 2.08506 2.31373 1.85419 2.11523 2.29813 2.04930 1.93575 1.94275 1.95822 1.90482 1.89523 1.88347 1.87675 2.18593 2.26737 1.82988 1.96687 1.89504 1.85215 1.95052 1.91110 1.88387 2.22540 2.19970 1.85809 1.91841 1.95148 1.92011 1.89110 1.88698 1.89433 1.92705 1.86925 1.93021 1.92500 1.89053 1.92212 -0.41634 -2.52322 1.66425 2.99901 0.89213 -1.20359 0.13804 -2.97057 3.00621 -0.10240 -0.55324 1.60255 -2.65782 2.89102 -1.23637 0.78644 -0.03643 3.11390 -3.13636 0.01397 -1.38348 0.78702 2.80825 1.71216 -2.40052 -0.37929 3.12790 -0.01232 0.02554 -3.11468 -3.14054 0.00271 0.00164 -3.13830 -3.13457 0.00568 0.00644 -3.13651 2.12147 0.02514 -2.06952 -1.01946 -3.11579 1.07274 0.51094 2.59763 -1.55925 -1.54069 0.54600 2.67230 2.64328 -1.55321 0.57309 -0.44056 -2.56614 1.61816 1.60592 -0.51965 -2.61854 -2.56647 1.59114 -0.50774 0.20096 -2.97399 2.32952 -0.84543 -1.88127 1.22697 -3.11759 0.03174 0.06278 -3.07107 -1.00998 1.11794 -3.08699 3.11672 -1.03854 1.03971 1.08332 -3.07194 -0.99369 -3.12389 0.01941 0.00989 -3.12999 0.01858 -3.12464 -3.13283 0.00714 3.13349 -0.00986 -0.00058 3.13925 -1.07898 1.02202 3.12825 3.06452 -1.11766 0.98856 0.97809 3.07909 -1.09787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.005733 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.028603e-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 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 14 14 14 16 16 16 18 18 18 19 19 19 17 15 7 9 10 12 16 17 15 17 19 7 8 20 21 22 23 9 24 25 11 14 26 27 13 28 13 15 29 30 31 32 18 33 34 35 36 37 38 39 40 1.7101 1.2661 1.4858 1.3884 1.4741 1.4232 1.4714 1.3993 1.4246 1.4016 1.4615 1.5474 1.5532 1.104 1.102 1.1024 1.112 1.5259 1.1024 1.1071 1.3957 1.5383 1.1131 1.1069 1.4318 1.0929 1.3872 1.4806 1.0995 1.1044 1.1041 1.1041 1.5434 1.1043 1.1049 1.1034 1.1042 1.1057 1.1031 1.1021 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 7 7 9 12 12 16 15 15 17 7 7 7 8 8 20 3 3 3 6 6 22 6 6 6 9 9 24 3 3 8 3 3 3 14 14 26 9 9 13 4 4 13 11 11 12 10 10 10 30 30 31 2 2 5 4 4 4 18 18 33 1 1 4 16 16 16 35 35 36 5 5 5 38 38 39 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 10 10 16 17 17 17 19 19 8 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 8 11 11 14 26 27 26 27 27 13 28 28 13 15 15 12 29 29 30 31 32 31 32 32 5 12 12 18 33 34 33 34 34 4 5 5 35 36 37 36 37 37 38 39 40 39 40 40 112.1743 122.9592 122.8649 127.0461 110.8334 122.0751 111.617 123.7779 124.6051 103.8548 109.6175 112.2577 110.0443 112.8113 108.1975 102.6295 111.0717 110.7423 112.7243 111.5919 108.0627 104.0982 112.5018 111.4795 112.2485 109.5109 107.0448 108.4452 125.3235 126.2013 113.7024 109.8756 107.6501 109.801 108.7894 106.7621 122.0256 118.495 119.4781 132.5824 106.2378 121.1777 131.6786 117.4136 110.9077 111.3183 112.2 109.1314 108.5881 107.9107 107.5321 125.2526 129.9027 104.8447 112.6983 108.5842 106.1246 111.761 109.4939 107.9207 127.5057 126.0332 106.4611 109.9241 111.8213 110.0132 108.3419 108.111 108.5346 110.4116 107.1057 110.5893 110.292 108.3189 110.1307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 16 16 17 17 12 12 12 17 17 17 12 12 16 16 17 17 19 19 15 15 19 19 15 15 15 17 17 17 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 24 24 25 25 3 3 8 8 3 3 3 26 26 26 27 27 27 9 9 28 28 4 4 15 15 4 4 13 13 4 4 4 33 33 33 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 6 22 23 6 22 23 8 11 8 11 14 26 27 14 26 27 13 15 13 15 18 33 34 18 33 34 1 5 1 5 2 12 2 12 1 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179.2747 175.606 -64.0168 56.664 56.0835 176.4606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.23429999999985 AuxInfo=1/0/N:14,18,19,10,16,6,8,11,13,7,9,12,15,17,5,3,4,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40S1O1NNNCCCC3CC3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3s8;s3;s9;s4;s11s12;s10;s2s5s12;s4;s1s4s5;s16;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.062241 0.000000 7.973124 6.632854 0.000000 2.768926 3.488426 5.343879 0.000000 2.751734 2.358434 7.167108 2.261801 0.000000 9.324576 6.662914 2.324141 6.564823 7.888675 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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 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|40 H 1S|2S 0.74102 1.22739 0.97725 1.00881 1.06593 0.83175 1.80182 1.79623 1.79890 0.21106 0.21213 0.21216 0.73454 0.66112 0.68550 0.70083 0.51725 0.78761 1.13242 0.85927 0.96917 0.83952 1.30410 1.06194 1.04741 0.44014 0.19855 0.37107 1.15909 0.83110 0.81478 0.69918 0.95146 0.96104 1.19609 0.08147 0.07025 0.41205 1.15911 0.83106 0.82046 0.70752 0.96246 0.98639 1.16330 0.04015 0.03315 0.41040 1.15916 0.83102 0.82742 0.68127 0.99008 0.97215 1.14548 0.07958 0.00542 0.41806 1.17423 0.81418 0.72239 0.63330 0.87049 0.89201 0.92181 0.09321 0.15895 0.21812 1.17427 0.81421 0.73422 0.61227 0.86151 0.84767 0.95019 0.09732 0.05963 0.22478 1.17418 0.81417 0.72421 0.63750 0.88496 0.89221 0.93260 0.11494 0.13910 0.23276 1.17438 0.81383 0.76193 0.30968 0.91466 0.87909 0.78369 -0.13074 -0.06449 0.18728 1.17423 0.81431 0.73460 0.59769 0.91908 0.79455 0.95837 0.09893 0.07882 0.19838 1.17412 0.81393 0.73517 0.51369 0.91036 0.94586 0.85701 -0.02001 0.05644 0.29371 1.17418 0.81389 0.75433 0.31323 0.96736 0.82085 0.86826 -0.04115 -0.16599 0.23115 1.17428 0.81388 0.74700 0.56780 0.92700 0.95488 0.77150 0.04219 0.12648 0.22606 1.17418 0.81431 0.72472 0.69567 0.87180 0.93224 0.93241 0.12115 0.22769 0.22323 1.17436 0.81390 0.78472 0.18262 0.88995 0.89323 0.77705 0.14583 0.09520 0.16956 1.17420 0.81424 0.73144 0.63346 0.91491 0.83957 0.92515 0.16052 0.14392 0.12650 1.17447 0.81418 0.77719 0.48092 0.84984 0.88678 0.79869 0.15499 0.08684 0.25178 1.17420 0.81434 0.72742 0.67016 0.93772 0.92308 0.87284 0.24201 0.20636 0.12780 1.17419 0.81439 0.73612 0.69372 0.77584 0.96619 0.97352 0.08570 0.18810 0.21508 0.51753 0.24967 0.51797 0.24631 0.52112 0.24588 0.52118 0.25352 0.51725 0.23098 0.51519 0.24272 0.51907 0.25553 0.51924 0.25492 0.53231 0.22656 0.51483 0.22328 0.51453 0.25899 0.51565 0.24817 0.51302 0.24898 0.51875 0.22100 0.51235 0.22019 0.51027 0.23074 0.51497 0.24192 0.51380 0.27180 0.51188 0.23685 0.50846 0.23016 0.51192 0.23619 -8.6287 -0.9812 0.0191 8.6843 -111.3079 -128.7827 -122.0859 7.9085 1.9695 -0.3045 9.4176 -8.0572 -1.3604 7.9085 1.9695 -0.3045 -179.6591 42.1539 1.0333 -92.9897 77.3824 2.5579 -23.6209 23.0268 -0.2704 -5.9783 -7680.7174 -2139.4484 -271.5854 526.9448 42.5324 159.6160 -7.2918 14.3420 -3.2617 -1795.2220 -1380.7231 -387.0470 -15.4712 15.6477 59.6433 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 0 258.23429999999985 AuxInfo=1/0/N:14,18,19,10,16,6,8,11,13,7,9,12,15,17,5,3,4,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40S1O1NNNCCCC3CC3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3s8;s3;s9;s4;s11s12;s10;s2s5s12;s4;s1s4s5;s16;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134625 0.000000 8.439280 6.622788 0.000000 2.792207 3.564444 5.711929 0.000000 2.776490 2.390575 7.338504 2.243603 0.000000 9.764672 6.642873 2.368013 6.976427 8.055851 0.000000 9.786721 7.417189 1.485822 7.020399 8.460478 1.547390 0.000000 8.355612 5.134378 2.365771 5.586662 6.540148 1.553194 2.440875 0.000000 7.469182 5.240667 1.388448 4.682977 6.091301 2.428053 2.385939 1.525915 0.000000 8.331614 7.434330 1.474089 5.791473 7.717965 3.795239 2.600723 3.783539 2.514367 0.000000 6.080897 4.444389 2.473193 3.302492 4.873732 3.785357 3.724856 2.606172 1.395702 2.999482 0.000000 3.987670 2.490043 5.036036 1.423237 2.302701 5.901092 6.186032 4.429431 3.807976 5.466945 2.572174 0.000000 5.308615 3.018669 3.775558 2.573325 3.625823 4.515662 4.838002 3.057232 2.473362 4.430710 1.431806 1.387249 0.000000 9.709569 8.895629 2.522403 7.246822 9.205868 4.397299 2.994046 4.853116 3.824508 1.538331 4.484808 6.961823 5.910347 0.000000 3.991077 1.266141 6.273520 2.322968 1.424618 6.744684 7.276048 5.217389 4.950257 6.860212 3.886325 1.480579 2.498639 8.350857 0.000000 3.223898 4.971403 5.437998 1.471411 3.654660 7.132731 6.864894 5.924744 4.715625 5.146164 3.355987 2.591128 3.252242 6.496303 3.762455 0.000000 1.710149 3.549572 7.077598 1.399270 1.401555 8.193612 8.348915 6.743244 5.985669 7.190658 4.633581 2.323815 3.688142 8.641607 2.337744 2.511908 0.000000 3.990484 5.661009 5.393443 2.509905 4.494906 7.166118 6.862078 6.136227 4.848826 4.988887 3.624715 3.356242 3.769768 6.145770 4.530120 1.543365 3.435872 0.000000 3.242593 2.973491 8.737188 3.658306 1.461529 9.286912 9.801472 7.758575 7.453039 9.168708 6.288830 3.721205 4.980248 10.657501 2.545745 5.001131 2.535169 5.792712 0.000000 10.075898 6.919845 2.850581 7.319716 8.356307 1.103965 2.181792 2.192384 2.946418 4.188412 4.211107 6.246875 4.896494 4.616998 7.051412 7.480449 8.512834 7.305510 9.562283 0.000000 10.564816 7.121790 3.313887 7.790021 8.717948 1.102043 2.213765 2.225791 3.358054 4.692012 4.680867 6.645792 5.277484 5.194049 7.362889 8.028925 8.958026 8.171976 9.881786 1.786930 0.000000 10.561438 8.345719 2.144930 7.823074 9.341946 2.219816 1.102387 3.380955 3.264311 2.863022 4.547187 7.055833 5.726754 2.677811 8.182722 7.555824 9.172783 7.370173 10.698345 2.408500 2.784700 0.000000 10.133645 7.809715 2.148110 7.400861 8.839565 2.212962 1.111950 2.954906 2.960221 2.979381 4.202906 6.595897 5.283632 3.333077 7.672374 7.225908 8.718636 7.411504 10.170306 3.079488 2.443777 1.792157 0.000000 8.179153 4.536993 3.209410 5.487203 6.153255 2.222225 3.370790 1.102398 2.194884 4.579242 2.906227 4.214738 2.940511 5.652856 4.781581 6.025684 6.519820 6.155495 7.277716 2.411832 2.807979 4.171259 4.005017 0.000000 8.390800 4.981421 3.019479 5.684341 6.479713 2.212971 2.981992 1.107062 2.163884 4.334464 2.993615 4.492861 3.215207 5.470764 5.149950 6.125419 6.765831 6.593714 7.636232 3.073788 2.440383 4.029521 3.106222 1.776605 0.000000 8.126478 7.504993 2.127795 5.679814 7.649620 4.353578 3.132659 4.173366 2.905880 1.113070 3.173506 5.465370 4.537781 2.182994 6.869164 4.966952 7.057711 5.091586 9.096006 4.950658 5.121963 3.566890 3.139522 5.061427 4.463229 0.000000 7.587894 7.116193 2.094665 5.152086 7.163558 4.388201 3.442222 4.138949 2.702915 1.106901 2.745336 4.990558 4.121913 2.165315 6.424757 4.396785 6.534507 4.017558 8.618525 4.618937 5.389896 3.681444 3.980518 4.731837 4.786147 1.781797 0.000000 5.761401 5.133601 2.725537 3.132870 5.078746 4.549572 4.158198 3.569495 2.144248 2.667408 1.092883 2.893314 2.187350 4.145771 4.351745 2.713543 4.531320 2.890123 6.537327 4.947112 5.489727 4.851143 4.590546 3.949309 3.959848 2.724309 2.152820 0.000000 6.024269 2.574259 4.074206 3.439132 3.916552 4.196345 4.853200 2.667179 2.686252 5.017403 2.169927 2.054748 1.099498 6.434656 2.557371 4.306793 4.331654 4.796252 5.094154 4.558863 4.814715 5.781110 5.298402 2.289008 2.715833 5.191221 4.858203 3.137606 0.000000 10.075755 9.068648 2.795539 7.595055 9.478481 4.330246 3.124165 4.944143 4.048826 2.195790 4.786829 7.242340 6.159093 1.104413 8.583952 6.912767 8.972447 6.361298 10.910163 4.280734 5.174213 2.539126 3.736963 5.600003 5.729059 3.110880 2.533976 4.546908 6.608547 0.000000 10.503316 9.416653 2.855445 7.984250 9.880452 4.344260 2.823035 5.020164 4.225368 2.206600 5.075240 7.607545 6.479178 1.104125 8.955770 7.300827 9.382824 7.098095 11.322202 4.685117 4.943806 2.408535 2.861915 5.929492 5.508283 2.548501 3.102563 4.863709 6.897714 1.793383 0.000000 9.757200 9.509276 3.454792 7.483718 9.565989 5.476940 4.071254 5.819187 4.650344 2.167706 5.071471 7.402501 6.493855 1.104147 8.845138 6.543220 8.854940 6.128475 11.026569 5.693653 6.280693 3.768776 4.314946 6.600603 6.400096 2.503093 2.466787 4.514700 7.145993 1.785751 1.781215 0.000000 4.123819 5.251608 4.728691 2.102446 4.287817 6.543621 6.130514 5.405475 4.124087 4.362684 2.861698 2.809968 3.084312 5.744901 4.140958 1.104319 3.304337 2.205728 5.681809 7.009701 7.401859 6.850115 6.376068 5.696014 5.532461 4.025747 3.761645 2.103088 4.159365 6.291357 6.462973 5.800623 0.000000 2.660973 5.602869 6.434528 2.070981 3.898563 8.185150 7.860809 6.968330 5.761193 6.024863 4.412361 3.412279 4.250257 7.321713 4.348335 1.104923 2.559570 2.177376 5.069849 8.566817 9.058773 8.549599 8.152933 7.087273 7.095581 5.729760 5.282674 3.731375 5.268436 7.798242 8.115475 7.250840 1.786415 0.000000 3.567922 5.775812 6.364380 2.788050 4.359044 7.998092 7.810654 6.925120 5.740511 6.029007 4.501756 3.744714 4.399155 7.143620 4.640612 2.181783 3.294723 1.103420 5.486628 8.055012 9.005825 8.302536 8.413161 6.802856 7.399215 6.183996 5.028919 3.898676 5.336758 7.272287 8.124620 7.115981 3.110142 2.488100 0.000000 4.759245 5.374948 4.623151 2.793155 4.669845 6.272197 6.054597 5.310883 4.068665 4.385717 2.970691 3.160963 3.239328 5.532796 4.394248 2.206402 3.880695 1.104213 6.014678 6.318447 7.306810 6.523807 6.713483 5.274630 5.895396 4.694447 3.403005 2.387465 4.189701 5.619345 6.497971 5.662673 2.601218 3.108256 1.789876 0.000000 4.681575 6.713728 5.546403 3.455495 5.520880 7.548345 7.027950 6.672974 5.264347 4.853117 4.170492 4.334952 4.601663 5.832749 5.577920 2.184642 4.370459 1.105719 6.806154 7.696581 8.574398 7.430690 7.537735 6.824738 7.157815 4.907499 3.843179 3.241067 5.660408 6.093787 6.815607 5.625774 2.528758 2.534439 1.788489 1.793913 0.000000 3.166074 3.742078 9.299375 4.073894 2.115994 9.919145 10.421375 8.426361 8.051298 9.666100 6.851659 4.316091 5.599872 11.111032 3.272809 5.293454 2.851869 5.857640 1.103094 10.099934 10.577644 11.258070 10.870436 7.889263 8.417809 9.662632 9.015796 7.021303 5.776527 11.297472 11.849748 11.432962 6.125115 5.292632 5.350933 6.121923 6.857609 0.000000 4.318776 2.497963 8.838681 4.293670 2.073201 9.102740 9.777192 7.581914 7.495158 9.436126 6.467345 3.993569 5.071526 10.925163 2.581200 5.725097 3.396274 6.481785 1.102072 9.357118 9.611485 10.693611 10.149878 7.005623 7.413547 9.413451 8.962725 6.885856 4.944378 11.134950 11.536276 11.392293 6.312817 5.938491 6.238147 6.544034 7.537734 1.809584 0.000000 3.213091 3.714151 9.298219 4.081767 2.118302 9.929620 10.368619 8.383468 8.040381 9.660320 6.850742 4.313216 5.592098 11.170686 3.258536 5.319245 2.873258 6.298987 1.103218 10.297522 10.487043 11.304158 10.640666 8.000577 8.152999 9.467887 9.148416 7.032061 5.758136 11.514245 11.798570 11.492585 5.933753 5.202138 6.035292 6.655201 7.235943 1.788545 1.807910 0.000000 0.6387431 0.1549568 0.1272208 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= 229 229 229 229 230 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 11090 LenP2D= 34708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1182.08625798046 -1182.18279243204 -0.096534451580 -1182.17972253787 0.003069894170 -1182.00164216042 0.178080377448 -1182.46849583941 -0.466853678987 -1182.47081488993 -0.002319050519 -1182.48887497312 -0.018060083191 -1182.49151687312 -0.002641899996 -1182.49166240489 -0.000145531771 -1182.49167444260 -0.000012037715 -1182.49196588483 -0.000291442227 -1182.49196128064 0.000004604190 -1182.49196697916 -0.000005698526 -1182.49196692942 0.000000049749 -1182.49196702275 -0.000000093338 -1182.49196703843 -0.000000015682 -1182.49196703876 -0.000000000329 -1182.49196703884 -0.000000000081 -1182.49196703891 -0.000000000063 -1182.49196704 19 1.178916008684e+03 -5.916766490684e+03 1.983015229795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.39479144e+00 -3.86039350e-01 7.51315908e-03 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 16 8 7 7 7 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 0.011613780 -0.015876969 -0.000929051 0.011070416 0.068173735 0.003708248 0.001771544 0.001933526 0.007324243 0.015091797 -0.002063036 -0.007402866 0.010559175 -0.002028829 0.000225755 -0.006862043 0.010441650 0.001460651 -0.002394483 0.018958953 0.004249017 -0.011622799 0.002889516 0.001947959 -0.030976889 0.034227957 0.002564146 0.004943330 -0.003782394 -0.001182974 0.014106565 -0.001920348 0.005881196 0.032999072 0.014788777 0.002711745 -0.047582821 -0.009460254 -0.002410713 -0.007261114 -0.012518875 -0.000056113 -0.035123714 -0.047527512 -0.002836282 0.044946535 -0.035415673 -0.013563686 -0.015857096 -0.000999426 -0.000620413 -0.015770774 0.002063068 0.009189247 0.003041221 -0.011422925 -0.000521316 -0.000735386 -0.000586653 0.004593139 -0.004127122 0.004601255 -0.001082593 -0.003575509 -0.006859104 -0.000441151 -0.007293925 0.000839936 -0.007901337 0.007726233 0.000866393 -0.000790096 0.003496288 0.004560700 -0.005615043 0.005478941 -0.004150904 -0.008669636 0.006375250 -0.004961004 0.004708596 0.012526866 -0.013885604 -0.001214332 0.002141526 0.006003602 -0.000295204 -0.002534366 0.001335312 0.004542812 -0.003158212 0.003021600 -0.002668099 0.000115915 -0.006163438 -0.001263534 -0.007650324 0.011108245 0.005592409 0.012267658 -0.004977229 -0.002507227 0.006158193 -0.000802028 -0.001460330 -0.004601324 0.004394967 0.004185562 -0.004786279 -0.006374227 0.000425143 0.005811145 -0.001944018 0.004024055 -0.006089786 0.004964731 0.000269812 0.005762517 -0.001453474 -0.004171741 0.068173735 0.013569875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.53809863974 -1182.53811369419 -0.000015054455 -1182.53811349598 0.000000198212 -1182.53811373063 -0.000000234647 -1182.53811374863 -0.000000018000 -1182.53811375317 -0.000000004545 -1182.53811375382 -0.000000000644 -1182.53811375392 -0.000000000099 -1182.53811375391 0.000000000009 -1182.53811375 9 1.177593247127e+03 -5.845609345932e+03 1.948240323406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.022206 -18.730050 -14.048132 -14.046575 -14.041195 -9.991658 -9.991390 -9.962098 -9.957548 -9.955648 -9.939330 -9.936054 -9.923381 -9.921891 -9.916270 -9.915466 -9.915149 -9.902726 -9.889670 -7.623986 -5.647917 -5.639940 -5.634872 -0.955663 -0.912509 -0.901667 -0.838438 -0.755151 -0.739282 -0.716256 -0.698904 -0.690077 -0.666194 -0.645939 -0.619697 -0.599835 -0.576417 -0.566339 -0.551791 -0.524546 -0.511449 -0.495336 -0.470196 -0.463549 -0.445803 -0.434855 -0.426743 -0.419944 -0.412858 -0.397889 -0.395807 -0.386136 -0.380381 -0.375245 -0.366150 -0.363767 -0.355184 -0.348884 -0.344224 -0.341549 -0.336410 -0.333138 -0.330542 -0.329510 -0.321372 -0.316606 -0.304503 -0.298384 -0.287282 -0.259963 -0.217594 -0.207871 -0.194881 -0.169144 -0.154660 -0.083744 -0.013071 0.011302 0.055134 0.055688 0.060630 0.063941 0.071437 0.078442 0.089449 0.096766 0.098618 0.102979 0.106445 0.109302 0.115934 0.122517 0.123928 0.129456 0.134539 0.140136 0.147272 0.149523 0.151031 0.157087 0.160011 0.170347 0.173825 0.177222 0.187052 0.189344 0.190555 0.197589 0.206685 0.211950 0.212324 0.216039 0.224765 0.229389 0.233976 0.239162 0.248055 0.253034 0.260951 0.266878 0.269592 0.274896 0.281458 0.287561 0.292182 0.298310 0.305746 0.308007 0.311310 0.314807 0.330764 0.332710 0.337489 0.345444 0.353195 0.356246 0.371125 0.377942 0.386570 0.396293 0.401793 0.407184 0.410529 0.416285 0.425742 0.438260 0.444682 0.458294 0.466697 0.476871 0.485852 0.504235 0.511252 0.518292 0.528031 0.543326 0.548446 0.564697 0.572660 0.585369 0.597750 0.614499 0.620589 0.656580 0.669716 0.677614 0.697515 0.710290 0.735009 0.758033 0.779839 0.804131 0.804894 0.815510 0.857409 0.864755 0.877933 0.895600 0.912734 0.913666 0.917733 0.934449 0.948281 0.961116 0.974122 0.998184 1.021252 1.028178 1.030758 1.045217 1.061303 1.062615 1.071083 1.079127 1.088757 1.102990 1.105354 1.118264 1.122642 1.130640 1.140227 1.156354 1.171851 1.177522 1.185464 1.202362 1.223076 1.267460 1.288550 1.351136 1.386250 1.404650 1.445327 1.458029 1.523066 1.539013 1.709448 5.159168 5.217003 5.219750 7.476634 22.359962 22.435488 22.494298 22.508129 22.523450 22.533318 22.562545 22.590955 22.600481 22.606858 22.628918 22.651628 22.751868 22.798798 31.487180 31.529341 31.538615 41.570667 191.726571 121.096119 29.117840 22.046182 22.045155 22.044403 15.955492 15.958161 15.956098 15.959126 15.958408 15.953830 15.958559 15.957429 15.956275 15.957379 15.956774 15.953888 15.953501 15.957005 18.391615 17.450048 17.464091 17.469634 2.047797 2.359657 1.776041 2.044209 1.455425 1.571577 1.536087 1.626090 1.598711 1.736248 1.603819 1.713922 1.449248 1.553148 1.658609 1.772014 1.578778 1.513990 1.355754 1.259197 1.002798 1.139705 1.315019 1.136246 1.271386 1.395062 1.256190 1.112662 1.065028 1.528043 1.210252 1.526745 1.333874 1.259168 1.501259 1.564727 1.306308 1.298973 1.231076 1.355049 1.176443 1.676353 1.443977 1.376117 1.572788 1.184708 1.394997 1.653031 2.316533 1.847785 1.889769 1.727223 1.786308 1.898045 1.891181 1.110315 1.174089 1.244304 1.464505 1.564256 1.864403 1.555974 1.376386 1.739912 1.153229 1.150185 1.367300 1.502594 1.214519 1.256218 1.347281 1.337684 1.273092 1.321432 1.280617 1.215177 1.099469 1.215651 1.355032 1.180950 1.460593 0.921429 1.514082 1.065932 1.376703 1.429188 1.547944 1.506621 1.921578 1.184065 1.341172 1.478890 1.483275 1.377797 1.377916 1.346094 1.495189 1.436225 1.784360 1.537078 1.991539 1.664019 2.016245 1.843451 1.672499 1.694636 1.963355 1.730387 1.522893 2.119126 1.846068 1.579757 1.707826 2.104472 1.977227 1.748525 2.114801 2.257127 2.589145 2.346767 1.724524 2.495531 2.575271 2.021695 1.595376 1.870899 1.952254 2.235756 1.997983 2.244152 2.656658 1.791354 2.892249 2.300839 2.346098 2.282089 2.378964 2.354110 2.658853 2.399929 2.449516 2.250913 2.285986 2.485461 2.357644 2.357798 2.662258 2.466474 2.636328 2.778023 2.522541 3.027624 2.805591 2.914903 2.955134 3.051258 2.924138 2.987170 2.932161 2.954356 2.799436 2.885873 2.873787 2.778408 2.732648 2.796450 2.685428 2.578573 2.584541 2.596997 2.547902 2.733652 2.673382 2.696901 2.624003 2.922154 2.691472 2.751209 2.786004 2.789131 2.799771 2.772813 2.781925 2.854271 2.875967 2.813743 3.027416 3.014941 2.895351 2.990421 3.889762 3.822914 3.972148 5.159556 13.856082 13.851242 13.918339 29.763160 57.405078 57.404024 57.407518 57.403244 57.407138 57.412313 57.393882 57.399414 57.393241 57.382788 57.380317 57.375133 57.404927 57.393167 80.071543 80.071765 80.074801 105.843653 495.206690 1.177593247127D+03 PT4563.100S 2017-07-31T15:55:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O N N N 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 0.028695 -0.223599 -0.176499 -0.113997 -0.109631 -0.498714 -0.376066 -0.546645 0.370690 -0.368949 -0.280268 0.263878 -0.351064 -0.717403 0.073585 -0.463909 -0.275665 -0.695932 -0.622851 0.232803 0.235711 0.232992 0.225303 0.251768 0.242093 0.225405 0.225845 0.241131 0.261881 0.226480 0.236174 0.238004 0.260254 0.267460 0.258988 0.243109 0.214404 0.251269 0.261383 0.251884 0.00000 -9.99166 -9.99139 -9.96210 -9.95755 -9.95565 -9.93933 -9.93605 -9.92338 -9.92189 -9.91627 -9.91547 -9.91515 -9.90273 -9.88967 -7.62399 -5.64792 -5.63994 -5.63487 -0.95566 -0.91251 -0.90167 -0.83844 -0.75515 -0.73928 -0.71626 -0.69890 -0.69008 -0.66619 -0.64594 -0.61970 -0.59983 -0.57642 -0.56634 -0.55179 -0.52455 -0.51145 -0.49534 -0.47020 -0.46355 -0.44580 -0.43486 -0.42674 -0.41994 -0.41286 -0.39789 -0.39581 -0.38614 -0.38038 -0.37525 -0.36615 -0.36377 -0.35518 -0.34888 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 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|40 H 1S|2S 0.74103 1.22738 0.97748 1.00886 1.06608 0.84355 1.79912 1.79752 1.79942 0.21168 0.21195 0.21220 0.69750 0.67697 0.69013 0.65115 0.59030 0.80975 1.13252 0.85919 0.97288 0.85792 1.29733 1.02683 1.05157 0.45505 0.22007 0.38662 1.15919 0.83103 0.81849 0.73356 0.94964 0.94899 1.17089 0.08984 0.08257 0.40940 1.15916 0.83106 0.82068 0.72136 0.96214 0.97212 1.15727 0.03625 0.06852 0.41211 1.15921 0.83101 0.82725 0.69738 0.98156 0.96777 1.13718 0.08351 0.02610 0.41682 1.17428 0.81422 0.72294 0.64382 0.85335 0.88501 0.92636 0.08580 0.14827 0.21660 1.17434 0.81422 0.73438 0.63355 0.85755 0.82630 0.94366 0.11442 0.06323 0.21223 1.17423 0.81420 0.72326 0.65834 0.87751 0.87285 0.93681 0.11611 0.12877 0.23989 1.17447 0.81394 0.76684 0.32679 0.88281 0.88539 0.76643 -0.14521 -0.10180 0.19202 1.17430 0.81432 0.73289 0.62077 0.92060 0.76992 0.94796 0.10741 0.07045 0.18859 1.17420 0.81402 0.73168 0.56649 0.89232 0.92221 0.85592 0.01806 0.10433 0.29545 1.17426 0.81399 0.75055 0.34314 0.93781 0.79904 0.87477 -0.03988 -0.13375 0.23820 1.17434 0.81390 0.74824 0.56687 0.91405 0.94970 0.75653 0.01067 0.10166 0.23452 1.17422 0.81435 0.72292 0.70283 0.87000 0.92029 0.92550 0.13519 0.22142 0.22021 1.17448 0.81396 0.78286 0.24427 0.86274 0.87828 0.76827 0.13131 0.08730 0.18460 1.17430 0.81428 0.73451 0.62915 0.93208 0.79742 0.91280 0.14315 0.10689 0.11536 1.17449 0.81419 0.77617 0.48768 0.86228 0.87252 0.78847 0.12233 0.09644 0.24819 1.17424 0.81438 0.72607 0.68481 0.92578 0.91317 0.87138 0.23677 0.19658 0.13787 1.17422 0.81441 0.73516 0.69897 0.78659 0.94752 0.96556 0.09139 0.18210 0.21753 0.51386 0.25203 0.51314 0.25424 0.51715 0.24532 0.51343 0.26274 0.51158 0.23244 0.50934 0.24517 0.51155 0.26464 0.51412 0.25951 0.51941 0.24582 0.51040 0.24606 0.50917 0.26312 0.51191 0.25870 0.50864 0.25922 0.51726 0.27027 0.50526 0.24072 0.50793 0.24283 0.51131 0.25349 0.50924 0.27787 0.50807 0.24326 0.50542 0.23778 0.50842 0.24316 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 40 S O N N N 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 -0.012067 -0.259987 -0.193609 -0.140667 -0.127775 -0.470649 -0.373879 -0.541967 0.438325 -0.347213 -0.374671 0.241866 -0.270475 -0.706943 0.071918 -0.359922 -0.242775 -0.681058 -0.613458 0.234116 0.232619 0.237532 0.223830 0.255979 0.245491 0.223811 0.226372 0.234764 0.243541 0.227714 0.229387 0.232141 0.212478 0.254014 0.249245 0.235199 0.212887 0.248669 0.256802 0.248418 0.00000 -4.05202000e+00 -2.96611060e-01 -9.52531216e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2992 -0.7539 -0.2421 10.3296 -113.2139 -126.7645 -123.4038 6.5550 3.0658 -1.1387 7.9135 -5.6371 -2.2764 6.5550 3.0658 -1.1387 -242.1943 41.2690 0.1671 -97.0837 91.0661 3.2500 -26.7367 24.4408 -2.4685 -6.9945 -8275.3370 -2262.9284 -262.1661 663.9888 85.6536 268.4730 -14.8727 21.1450 -5.8236 -1879.3585 -1473.0033 -412.1533 -25.6071 11.9857 98.0300 0 -1182.5381138 5.748E-9 2.58E-5 5.8834952,-4.1910752,-1.6924201,4.8734834,2.2793599,-0.8465937 C01 [X(C14H21N3O1S1)] -4.05202 -0.2966111 -0.0952531 @ 0.000028217 -0.000026384 0.000013281 0.000017696 0.000046755 -0.000013930 -0.000003976 -0.000037828 -0.000018790 0.000008056 0.000032632 0.000050364 0.000068221 -0.000016789 -0.000004505 0.000003563 0.000003403 -0.000028740 -0.000023035 0.000049299 0.000033854 -0.000036510 -0.000016423 0.000023010 0.000039312 0.000013688 0.000009118 0.000009918 -0.000007059 0.000000612 -0.000036897 0.000023006 0.000020631 -0.000005270 0.000106322 -0.000041368 0.000042134 -0.000043216 0.000003292 -0.000001846 -0.000024272 0.000001432 -0.000090551 -0.000042228 0.000048628 -0.000005205 -0.000036359 -0.000074899 -0.000057758 0.000015660 -0.000029754 -0.000013433 -0.000024138 0.000064503 -0.000015296 -0.000015651 0.000012597 0.000001164 -0.000006247 0.000009703 -0.000009456 0.000004059 0.000006483 -0.000000141 -0.000014784 -0.000015850 0.000003580 0.000003730 -0.000015455 0.000008036 0.000004350 -0.000006901 0.000004265 0.000009521 -0.000012191 0.000006890 -0.000010507 -0.000002122 0.000013698 0.000002712 0.000001745 0.000019603 -0.000034022 -0.000012647 -0.000006466 -0.000000869 -0.000001702 0.000005713 -0.000001244 0.000004628 -0.000001139 -0.000000143 -0.000007019 -0.000006460 -0.000000149 -0.000012377 0.000011044 0.000017316 0.000026178 0.000024768 -0.000004460 -0.000007403 0.000011816 0.000001616 -0.000020172 -0.000011436 0.000012338 -0.000010622 -0.000002689 -0.000004023 -0.000004256 0.000004622 -0.000001001 0.000003130 -0.000009453 0.000010075 0.000009890 0.000004700 0.000011313 -0.000002376 258.23429999999985 AuxInfo=1/0/N:14,18,19,10,16,6,8,11,13,7,9,12,15,17,5,3,4,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40S1O1NNNCCCC3CC3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3s8;s3;s9;s4;s11s12;s10;s2s5s12;s4;s1s4s5;s16;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000106303 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.23429999999985 0 1 AuxInfo=1/0/N:14,18,19,10,16,6,8,11,13,7,9,12,15,17,5,3,4,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40S1O1NNNCCCC3CC3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3s8;s3;s9;s4;s11s12;s10;s2s5s12;s4;s1s4s5;s16;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8415.inp" -scrdir="/scratch/" chk=000106303-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 000106303 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 32 16 14 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000181 0.000046 0.027920 0.008207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.915184e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.2376501246 240 552 240 75 75 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 40 40 40 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 0 258.23429999999985 AuxInfo=1/0/N:14,18,19,10,16,6,8,11,13,7,9,12,15,17,5,3,4,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40S1O1NNNCCCC3CC3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3s8;s3;s9;s4;s11s12;s10;s2s5s12;s4;s1s4s5;s16;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134624 0.000000 8.439280 6.622788 0.000000 2.792207 3.564445 5.711929 0.000000 2.776490 2.390576 7.338504 2.243603 0.000000 9.764672 6.642873 2.368012 6.976427 8.055851 0.000000 9.786721 7.417189 1.485822 7.020400 8.460478 1.547390 0.000000 8.355613 5.134378 2.365771 5.586662 6.540149 1.553194 2.440875 0.000000 7.469182 5.240668 1.388448 4.682978 6.091301 2.428053 2.385938 1.525915 0.000000 8.331615 7.434330 1.474089 5.791473 7.717965 3.795238 2.600723 3.783539 2.514367 0.000000 6.080897 4.444389 2.473193 3.302492 4.873732 3.785357 3.724856 2.606172 1.395703 2.999481 0.000000 3.987670 2.490042 5.036036 1.423238 2.302701 5.901091 6.186031 4.429431 3.807976 5.466945 2.572174 0.000000 5.308615 3.018670 3.775558 2.573325 3.625823 4.515662 4.838001 3.057232 2.473362 4.430710 1.431806 1.387249 0.000000 9.709570 8.895629 2.522403 7.246822 9.205868 4.397299 2.994047 4.853116 3.824508 1.538330 4.484808 6.961823 5.910346 0.000000 3.991077 1.266141 6.273520 2.322968 1.424618 6.744684 7.276048 5.217389 4.950257 6.860212 3.886325 1.480579 2.498639 8.350857 0.000000 3.223898 4.971404 5.437998 1.471411 3.654660 7.132730 6.864894 5.924744 4.715625 5.146164 3.355987 2.591129 3.252242 6.496303 3.762455 0.000000 1.710149 3.549571 7.077598 1.399270 1.401554 8.193612 8.348915 6.743244 5.985670 7.190658 4.633581 2.323815 3.688143 8.641608 2.337743 2.511909 0.000000 3.990484 5.661009 5.393444 2.509905 4.494906 7.166118 6.862078 6.136228 4.848826 4.988887 3.624715 3.356243 3.769768 6.145770 4.530120 1.543365 3.435873 0.000000 3.242593 2.973491 8.737188 3.658306 1.461529 9.286912 9.801472 7.758575 7.453039 9.168708 6.288830 3.721205 4.980248 10.657501 2.545745 5.001132 2.535168 5.792712 0.000000 10.075898 6.919845 2.850581 7.319717 8.356308 1.103966 2.181792 2.192383 2.946418 4.188411 4.211107 6.246875 4.896495 4.616998 7.051412 7.480449 8.512835 7.305511 9.562284 0.000000 10.564816 7.121789 3.313887 7.790021 8.717948 1.102043 2.213764 2.225790 3.358054 4.692012 4.680868 6.645792 5.277483 5.194050 7.362888 8.028925 8.958026 8.171976 9.881785 1.786930 0.000000 10.561438 8.345719 2.144930 7.823074 9.341946 2.219816 1.102387 3.380954 3.264311 2.863022 4.547187 7.055833 5.726754 2.677812 8.182722 7.555823 9.172783 7.370173 10.698345 2.408500 2.784700 0.000000 10.133646 7.809715 2.148111 7.400862 8.839565 2.212962 1.111951 2.954906 2.960221 2.979381 4.202906 6.595897 5.283632 3.333078 7.672374 7.225908 8.718637 7.411505 10.170306 3.079489 2.443777 1.792157 0.000000 8.179153 4.536992 3.209411 5.487204 6.153255 2.222225 3.370790 1.102398 2.194885 4.579243 2.906227 4.214737 2.940511 5.652856 4.781581 6.025685 6.519820 6.155495 7.277716 2.411833 2.807979 4.171259 4.005017 0.000000 8.390801 4.981422 3.019479 5.684341 6.479714 2.212970 2.981991 1.107062 2.163884 4.334464 2.993616 4.492861 3.215207 5.470764 5.149951 6.125419 6.765831 6.593714 7.636232 3.073788 2.440382 4.029520 3.106222 1.776605 0.000000 8.126478 7.504993 2.127796 5.679815 7.649620 4.353578 3.132659 4.173366 2.905880 1.113071 3.173506 5.465370 4.537781 2.182994 6.869164 4.966952 7.057712 5.091587 9.096006 4.950658 5.121963 3.566889 3.139523 5.061427 4.463229 0.000000 7.587894 7.116193 2.094665 5.152086 7.163559 4.388201 3.442222 4.138949 2.702915 1.106901 2.745336 4.990558 4.121912 2.165315 6.424756 4.396784 6.534507 4.017558 8.618525 4.618937 5.389896 3.681444 3.980519 4.731837 4.786147 1.781797 0.000000 5.761402 5.133602 2.725537 3.132871 5.078746 4.549572 4.158197 3.569495 2.144248 2.667407 1.092882 2.893315 2.187350 4.145770 4.351745 2.713544 4.531321 2.890124 6.537327 4.947112 5.489727 4.851143 4.590546 3.949309 3.959848 2.724309 2.152819 0.000000 6.024270 2.574259 4.074206 3.439133 3.916552 4.196344 4.853199 2.667178 2.686252 5.017403 2.169927 2.054748 1.099498 6.434656 2.557372 4.306793 4.331655 4.796253 5.094154 4.558863 4.814715 5.781110 5.298402 2.289008 2.715833 5.191221 4.858203 3.137607 0.000000 10.075755 9.068648 2.795539 7.595055 9.478481 4.330246 3.124166 4.944142 4.048827 2.195790 4.786829 7.242341 6.159093 1.104414 8.583952 6.912767 8.972447 6.361298 10.910163 4.280735 5.174213 2.539126 3.736964 5.600004 5.729059 3.110880 2.533976 4.546907 6.608547 0.000000 10.503316 9.416653 2.855444 7.984250 9.880453 4.344260 2.823035 5.020164 4.225367 2.206600 5.075239 7.607545 6.479177 1.104125 8.955769 7.300827 9.382824 7.098095 11.322202 4.685117 4.943806 2.408535 2.861915 5.929492 5.508282 2.548501 3.102563 4.863709 6.897714 1.793383 0.000000 9.757201 9.509276 3.454792 7.483718 9.565989 5.476939 4.071254 5.819187 4.650344 2.167706 5.071471 7.402501 6.493855 1.104146 8.845138 6.543220 8.854941 6.128475 11.026569 5.693653 6.280693 3.768776 4.314946 6.600604 6.400096 2.503093 2.466787 4.514700 7.145993 1.785750 1.781215 0.000000 4.123819 5.251607 4.728691 2.102446 4.287817 6.543621 6.130514 5.405475 4.124086 4.362684 2.861698 2.809968 3.084311 5.744901 4.140958 1.104318 3.304337 2.205728 5.681809 7.009701 7.401858 6.850115 6.376069 5.696014 5.532461 4.025748 3.761645 2.103088 4.159365 6.291357 6.462973 5.800623 0.000000 2.660974 5.602869 6.434528 2.070981 3.898563 8.185150 7.860808 6.968330 5.761193 6.024863 4.412360 3.412279 4.250257 7.321713 4.348335 1.104923 2.559571 2.177376 5.069850 8.566817 9.058772 8.549599 8.152933 7.087273 7.095581 5.729760 5.282673 3.731375 5.268436 7.798242 8.115475 7.250839 1.786415 0.000000 3.567922 5.775812 6.364380 2.788050 4.359044 7.998092 7.810654 6.925120 5.740511 6.029007 4.501756 3.744714 4.399155 7.143620 4.640612 2.181784 3.294723 1.103420 5.486629 8.055012 9.005825 8.302536 8.413162 6.802856 7.399215 6.183996 5.028918 3.898677 5.336759 7.272287 8.124619 7.115981 3.110142 2.488100 0.000000 4.759246 5.374948 4.623151 2.793155 4.669845 6.272196 6.054596 5.310882 4.068664 4.385716 2.970690 3.160963 3.239327 5.532796 4.394248 2.206402 3.880695 1.104213 6.014678 6.318446 7.306809 6.523806 6.713483 5.274629 5.895396 4.694446 3.403004 2.387465 4.189701 5.619344 6.497971 5.662672 2.601218 3.108256 1.789876 0.000000 4.681576 6.713728 5.546403 3.455495 5.520880 7.548345 7.027950 6.672974 5.264347 4.853117 4.170491 4.334952 4.601663 5.832749 5.577919 2.184643 4.370460 1.105719 6.806154 7.696580 8.574397 7.430690 7.537735 6.824738 7.157815 4.907499 3.843179 3.241067 5.660408 6.093786 6.815607 5.625774 2.528758 2.534439 1.788489 1.793913 0.000000 3.166073 3.742078 9.299375 4.073893 2.115993 9.919144 10.421375 8.426361 8.051298 9.666099 6.851659 4.316090 5.599872 11.111032 3.272808 5.293454 2.851868 5.857640 1.103094 10.099934 10.577643 11.258069 10.870436 7.889262 8.417809 9.662632 9.015795 7.021304 5.776527 11.297472 11.849747 11.432962 6.125114 5.292631 5.350933 6.121923 6.857609 0.000000 4.318776 2.497962 8.838682 4.293670 2.073201 9.102740 9.777191 7.581914 7.495158 9.436126 6.467345 3.993569 5.071526 10.925163 2.581200 5.725098 3.396274 6.481785 1.102072 9.357118 9.611484 10.693611 10.149878 7.005622 7.413547 9.413451 8.962725 6.885856 4.944378 11.134950 11.536275 11.392293 6.312817 5.938491 6.238147 6.544034 7.537735 1.809584 0.000000 3.213091 3.714151 9.298219 4.081767 2.118301 9.929619 10.368618 8.383468 8.040381 9.660320 6.850741 4.313215 5.592097 11.170686 3.258536 5.319245 2.873257 6.298987 1.103218 10.297522 10.487043 11.304158 10.640666 8.000577 8.152999 9.467887 9.148415 7.032061 5.758136 11.514245 11.798570 11.492585 5.933753 5.202138 6.035292 6.655201 7.235944 1.788546 1.807910 0.000000 C14H21N3OS 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 0 258.23429999999985 AuxInfo=1/0/N:14,18,19,10,16,6,8,11,13,7,9,12,15,17,5,3,4,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40S1O1NNNCCCC3CC3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3s8;s3;s9;s4;s11s12;s10;s2s5s12;s4;s1s4s5;s16;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6387431 0.1549568 0.1272208 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= 12880 NPrTT= 64007 LenC2= 11090 LenP2D= 34708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 230 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1182.16858323928 -1182.14511924439 0.023463994892 -1182.03573990939 0.109379334994 -1182.12381743845 -0.088077529058 -1182.48593213302 -0.362114694568 -1182.49173795738 -0.005805824358 -1182.53043684035 -0.038698882970 -1182.53686214649 -0.006425306142 -1182.53763966950 -0.000777523014 -1182.53783022424 -0.000190554733 -1182.53784254165 -0.000012317410 -1182.53784572906 -0.000003187411 -1182.53813133933 -0.000285610275 -1182.53812702217 0.000004317161 -1182.53813196139 -0.000004939220 -1182.53813194959 0.000000011798 -1182.53813203830 -0.000000088705 -1182.53813205269 -0.000000014393 -1182.53813205324 -0.000000000554 -1182.53813205330 -0.000000000055 -1182.53813205334 -0.000000000040 -1182.53813205 21 1.177593141659e+03 -5.845609016925e+03 1.948240093088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208079. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.85D+03 5.12D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 8.41D+02 3.94D+00. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.46D+00 1.30D-01. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.47D-03 4.94D-03. 67 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.28D-07 3.49D-05. 9 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.26D-11 3.49D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.15D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 558 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.799 -14.100 205.944 -0.100 -4.646 111.950 1042.903 -55.651 398.953 1.954 -19.166 184.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3277.400S 2017-07-31T16:09:03.000+02:00 -88.02221 -18.73005 -14.04814 -14.04657 -14.04120 -9.99166 -9.99139 -9.96211 -9.95754 -9.95565 -9.93934 -9.93606 -9.92338 -9.92190 -9.91627 -9.91546 -9.91515 -9.90272 -9.88967 -7.62399 -5.64792 -5.63994 -5.63487 -0.95567 -0.91251 -0.90167 -0.83844 -0.75515 -0.73928 -0.71626 -0.69891 -0.69008 -0.66620 -0.64594 -0.61970 -0.59983 -0.57642 -0.56634 -0.55179 -0.52455 -0.51145 -0.49534 -0.47020 -0.46355 -0.44580 -0.43486 -0.42674 -0.41995 -0.41286 -0.39789 -0.39581 -0.38613 -0.38038 -0.37525 -0.36615 -0.36377 -0.35518 -0.34889 -0.34423 -0.34155 -0.33641 -0.33314 -0.33054 -0.32951 -0.32137 -0.31661 -0.30450 -0.29839 -0.28728 -0.25997 -0.21760 -0.20787 -0.19488 -0.16915 -0.15466 -0.08375 -0.01308 0.01130 0.05513 0.05569 0.06063 0.06394 0.07143 0.07844 0.08945 0.09676 0.09862 0.10298 0.10644 0.10930 0.11593 0.12251 0.12393 0.12946 0.13454 0.14013 0.14727 0.14953 0.15103 0.15708 0.16001 0.17034 0.17382 0.17722 0.18706 0.18934 0.19054 0.19759 0.20669 0.21195 0.21232 0.21604 0.22475 0.22937 0.23398 0.23914 0.24806 0.25303 0.26094 0.26687 0.26959 0.27489 0.28144 0.28756 0.29218 0.29830 0.30576 0.30801 0.31127 0.31480 0.33076 0.33270 0.33748 0.34544 0.35320 0.35623 0.37112 0.37793 0.38657 0.39628 0.40179 0.40719 0.41053 0.41628 0.42574 0.43826 0.44468 0.45828 0.46670 0.47686 0.48584 0.50423 0.51124 0.51828 0.52801 0.54333 0.54843 0.56469 0.57266 0.58536 0.59776 0.61450 0.62058 0.65658 0.66970 0.67761 0.69751 0.71029 0.73501 0.75803 0.77982 0.80412 0.80488 0.81550 0.85741 0.86474 0.87792 0.89559 0.91273 0.91366 0.91773 0.93445 0.94828 0.96111 0.97412 0.99818 1.02125 1.02818 1.03076 1.04522 1.06130 1.06261 1.07108 1.07913 1.08875 1.10298 1.10536 1.11826 1.12263 1.13063 1.14022 1.15634 1.17184 1.17752 1.18546 1.20236 1.22307 1.26747 1.28855 1.35114 1.38624 1.40466 1.44534 1.45804 1.52304 1.53899 1.70944 5.15917 5.21700 5.21976 7.47664 22.35996 22.43549 22.49430 22.50813 22.52345 22.53332 22.56254 22.59095 22.60048 22.60686 22.62892 22.65162 22.75187 22.79880 31.48718 31.52933 31.53861 41.57067 191.72657 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 40 S O N N N 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 -0.012080 -0.259993 -0.193448 -0.140580 -0.127814 -0.470604 -0.373935 -0.541891 0.438062 -0.347272 -0.374725 0.241779 -0.270360 -0.706897 0.071949 -0.359962 -0.242747 -0.681063 -0.613475 0.234100 0.232600 0.237567 0.223843 0.255973 0.245497 0.223829 0.226384 0.234753 0.243511 0.227706 0.229389 0.232137 0.212499 0.254006 0.249245 0.235204 0.212895 0.248675 0.256817 0.248425 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 S O N N N C C C C C C C C C C C C C C -0.012080 -0.259993 -0.193448 -0.140580 -0.127814 -0.003904 0.087475 -0.040421 0.438062 0.102941 -0.139972 0.241779 -0.026849 -0.017665 0.071949 0.106543 -0.242747 0.016280 0.140442 0.00000 4.01462481e+00 6.21040155e-01 -1.05269434e-01 4.33799482e+02 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