Gaussian 09 GINC-KIMIK2025 CBGUSER 000146372 EM64L-G09RevD.01 21-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 250.19069999999988 0 1 AuxInfo=1/0/N:20,17,19,12,16,18,15,13,6,14,7,8,5,10,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:35ONN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s2;s2s3s4;s1s7;s1s8;s7;s8;s13;s11;s10;s12;s14s15;s16s17;s14;s5;s6;s6;s12;s13;s15;s16;s17;s18;s4;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3528.inp" -scrdir="/scratch/" chk=000146372.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 000146372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 10 11 5 8 9 6 9 9 30 31 6 7 21 22 23 10 12 11 13 16 15 17 24 14 25 18 20 18 26 19 27 19 28 29 32 33 34 35 1.3748 1.3836 1.4565 1.403 1.383 1.4892 1.3206 1.3658 1.0132 1.0145 1.5403 1.5081 1.0984 1.0975 1.0928 1.4028 1.3997 1.4145 1.4113 1.3964 1.4066 1.3982 1.0852 1.3984 1.0881 1.386 1.4918 1.3892 1.0879 1.3915 1.0863 1.3932 1.0865 1.0861 1.0858 1.0955 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 8 6 9 9 30 2 2 2 6 6 7 3 3 3 5 5 22 5 5 10 2 2 11 2 2 3 1 1 7 1 1 8 7 7 17 8 8 14 13 13 18 11 11 18 10 10 19 12 12 19 14 14 15 16 16 17 14 14 14 33 33 34 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 8 9 9 9 30 31 31 6 7 21 7 21 21 5 22 23 22 23 23 10 12 12 11 13 13 3 4 4 7 16 16 8 15 15 17 24 24 14 25 25 18 20 20 18 26 26 19 27 27 19 28 28 15 29 29 17 32 32 33 34 35 34 35 35 118.518 120.3468 108.0646 131.5412 104.1551 122.4076 120.4946 116.335 99.81 107.2999 113.0754 118.628 108.0453 109.7716 106.6401 107.2845 111.1942 110.0434 114.289 107.2001 116.9941 124.7463 118.1964 123.2517 120.3748 116.3314 115.6346 121.2587 122.9225 121.1934 117.2271 121.3846 126.3966 112.4771 121.0505 120.5831 121.5304 117.8838 122.3964 120.0943 117.4516 120.0246 119.9667 120.0034 120.8297 120.1057 119.0645 119.6091 120.5885 119.8023 120.3677 119.7771 119.8552 119.3495 121.0876 119.5557 119.8201 120.1143 120.0655 110.9458 111.3404 110.0863 106.977 108.8138 108.5759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 9 9 9 6 6 30 30 31 31 2 2 2 7 7 7 21 21 21 2 2 6 6 21 21 5 5 12 12 5 5 10 10 2 2 13 13 2 2 11 11 1 1 7 7 1 1 8 8 7 7 24 24 8 8 25 25 13 13 20 20 13 13 13 18 18 18 11 11 26 26 10 10 27 27 12 12 28 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 7 16 8 15 6 7 21 6 7 21 11 13 11 13 3 4 3 4 5 22 23 2 4 2 3 2 3 3 22 23 3 22 23 3 22 23 10 12 10 12 10 12 1 16 1 16 17 24 17 24 1 15 1 15 14 25 14 25 19 27 19 27 18 26 18 26 19 28 19 28 18 20 18 20 15 29 15 29 33 34 35 33 34 35 14 29 14 29 17 32 17 32 16 32 16 32 65.4196 -119.5851 -43.4985 139.6644 -161.0526 74.6753 -46.5099 21.174 -103.0982 135.7167 -22.8186 154.7319 154.3528 -28.0966 -12.4417 162.7648 170.1257 -14.6678 17.1563 -100.7243 142.3509 -3.5225 -178.6408 -8.9537 165.8969 -178.5795 -3.7289 -23.2027 92.8459 -146.4913 92.7865 -151.1649 -30.502 -141.5405 -25.4919 95.171 -68.2004 108.8478 179.8789 -3.0729 55.0426 -127.9092 -5.5496 179.6638 177.2023 2.4157 -178.4687 0.9284 -1.4531 177.9441 1.482 178.0703 -176.1602 0.4281 -178.9849 -1.8193 -1.2703 175.8952 -176.999 3.0878 -2.0139 178.0729 177.8136 -2.2499 0.7852 -179.2784 0.1128 -179.8994 -179.3059 0.6819 0.9029 -179.9382 -176.3336 2.8253 0.3605 179.3806 -178.7981 0.2221 35.794 154.8205 -84.7133 -145.047 -26.0205 94.4457 -1.1871 179.7775 178.8757 -0.1596 0.6061 -179.4964 -179.48 0.4174 0.3276 -179.57 -179.6602 0.4423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 10351 LenP2D= 34092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.48D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00671 0.00958 0.01343 0.01604 0.01658 0.01704 0.01851 0.01885 0.01957 0.02068 0.02077 0.02103 0.02105 0.02125 0.02128 0.02146 0.02155 0.02171 0.02193 0.02204 0.02217 0.02257 0.02342 0.02919 0.03453 0.04210 0.04870 0.05538 0.06259 0.07181 0.07260 0.07283 0.10803 0.11079 0.12771 0.15594 0.15990 0.15998 0.15999 0.16000 0.16000 0.16004 0.16017 0.16023 0.16041 0.16130 0.16526 0.18711 0.19362 0.21971 0.22376 0.22789 0.23089 0.23632 0.23833 0.24411 0.24860 0.24999 0.26045 0.27678 0.28588 0.31005 0.32706 0.33787 0.33887 0.34096 0.34210 0.34240 0.34283 0.34541 0.35059 0.35114 0.35236 0.35248 0.35264 0.35309 0.35441 0.36440 0.38896 0.39283 0.41371 0.41645 0.42184 0.43799 0.45066 0.45223 0.45408 0.45535 0.46048 0.46261 0.46460 0.46948 0.47235 0.47781 0.48332 0.50592 0.52166 0.58795 RFO step: Lambda=-5.12094551D-07. 1 2 3 0.00220970 0.00000358 0.00000000 0.00000502 0.00000471 0.00000471 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.69053 2.69550 2.83774 2.66803 2.68703 2.82939 2.49941 2.61310 1.92259 1.92226 2.94806 2.88716 2.08815 2.09495 2.08191 2.68011 2.67055 2.70303 2.69435 2.66134 2.66138 2.67323 2.06763 2.67064 2.06963 2.67915 2.87226 2.66315 2.06777 2.66986 2.06739 2.67070 2.06944 2.07021 2.06991 2.08713 2.08644 2.09264 2.15775 2.15379 1.85780 2.26994 1.84492 2.10556 2.02814 2.08010 1.74384 1.90542 1.90252 2.03957 1.95395 1.90852 1.85108 1.91737 1.92923 1.92224 1.97132 1.87296 2.04253 2.18442 2.05605 2.12173 2.10845 2.05172 2.01328 2.10473 2.16507 2.11836 2.03035 2.13024 2.19374 1.98878 2.09880 2.11143 2.08982 2.08194 2.13790 2.06268 2.08161 2.06793 2.10354 2.11072 2.11242 2.05215 2.11846 2.07983 2.07733 2.12602 2.09550 2.09108 2.09661 2.09719 2.09585 2.09013 2.09239 2.09071 2.10005 1.95125 1.94295 1.93886 1.88437 1.87082 1.87194 1.05602 -2.18235 -0.67335 2.53428 -2.80949 1.32490 -0.75889 0.38845 -1.76035 2.43905 -0.44445 2.64140 2.62651 -0.57082 -0.22068 2.90641 2.98238 -0.17372 0.32929 -1.74769 2.47183 -0.07512 3.08155 -0.36027 2.76550 -3.10714 0.01863 -0.43411 1.63965 -2.54977 1.61719 -2.59223 -0.49847 -2.44597 -0.37221 1.72155 -1.12054 2.00003 -3.08158 0.03898 0.95953 -2.20309 -0.07362 -3.11286 3.08741 0.04817 3.13316 -0.01046 -0.02961 3.10996 0.01400 3.08572 -3.07359 -0.00187 -3.10927 -0.01591 -0.02124 3.07212 -3.07649 0.06820 -0.03239 3.11231 3.10192 -0.05806 0.02241 -3.13757 -0.00382 3.14100 3.13979 0.00143 0.02342 3.11757 -3.06944 0.02471 -0.00233 3.13588 -3.09628 0.04193 0.60926 2.71843 -1.47981 -2.58095 -0.47177 1.61317 -0.02034 3.12462 3.14035 0.00213 -0.00275 -3.13546 3.13565 0.00293 0.02046 -3.13005 -3.12437 0.00830 -0.00013 0.00003 0.00009 0.00008 -0.00002 0.00009 0.00009 -0.00003 -0.00005 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00003 0.00007 -0.00004 0.00005 -0.00003 -0.00001 -0.00005 0.00003 0.00002 0.00004 0.00001 0.00007 0.00000 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00010 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00009 0.00008 0.00000 0.00004 -0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00005 -0.00006 0.00005 0.00001 0.00002 0.00007 -0.00009 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00005 0.00005 0.00000 0.00003 0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00060 -0.00016 -0.00041 0.00040 -0.00038 0.00044 0.00033 0.00001 0.00004 0.00004 0.00041 0.00020 0.00007 0.00011 0.00002 0.00010 0.00004 0.00005 0.00001 0.00014 0.00005 0.00009 0.00000 0.00005 0.00004 0.00022 0.00014 0.00001 0.00007 0.00000 0.00010 0.00017 0.00005 0.00005 0.00005 0.00008 0.00010 0.00002 0.00067 -0.00061 0.00027 0.00039 -0.00019 0.00038 0.00001 -0.00057 0.00001 0.00031 -0.00010 0.00016 -0.00042 0.00005 -0.00013 0.00008 -0.00008 -0.00006 0.00014 0.00006 -0.00009 -0.00020 0.00029 -0.00008 -0.00010 0.00016 0.00008 0.00018 -0.00026 0.00006 0.00028 -0.00031 0.00037 -0.00006 -0.00029 -0.00007 -0.00007 0.00014 0.00007 -0.00002 -0.00007 -0.00015 0.00004 0.00011 0.00025 -0.00019 -0.00007 0.00011 0.00004 -0.00015 -0.00013 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0.00004 -0.00006 0.00001 0.00000 -0.00023 0.00004 -0.00009 0.00004 0.00015 -0.00009 0.00002 -0.00006 0.00002 0.00001 -0.00002 0.00006 -0.00001 0.00000 0.00007 -0.00004 -0.00008 0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00005 0.00104 -0.00014 0.00017 0.00010 0.00006 -0.00012 -0.00046 0.00044 0.00017 0.00007 -0.00013 -0.00035 0.00045 -0.00018 0.00020 0.00013 -0.00028 -0.00008 -0.00022 0.00025 0.00004 -0.00015 0.00012 -0.00025 0.00017 0.00009 0.00012 0.00010 -0.00021 0.00052 -0.00040 -0.00014 0.00031 -0.00026 -0.00004 -0.00002 -0.00025 0.00026 -0.00005 -0.00014 0.00019 -0.00003 0.00008 -0.00006 -0.00003 -0.00013 0.00017 -0.00002 -0.00004 0.00006 -0.00006 0.00009 -0.00003 0.00006 -0.00007 0.00001 0.00011 -0.00012 0.00001 0.00000 -0.00002 -0.00003 0.00019 -0.00004 -0.00010 -0.00245 -0.00275 0.00296 0.00267 0.00100 0.00128 0.00154 -0.00118 -0.00090 -0.00064 -0.00170 -0.00170 0.00104 0.00104 0.00066 0.00096 -0.00171 -0.00141 -0.00102 -0.00111 -0.00133 0.00025 -0.00006 -0.00070 -0.00037 -0.00045 -0.00012 0.00135 0.00157 0.00169 0.00138 0.00161 0.00173 0.00123 0.00146 0.00158 0.00046 0.00088 0.00041 0.00082 0.00024 0.00065 0.00028 0.00060 -0.00010 0.00022 -0.00047 -0.00033 -0.00005 0.00009 -0.00050 -0.00021 -0.00051 -0.00021 0.00020 0.00020 0.00020 0.00020 0.00014 0.00016 -0.00012 -0.00010 0.00031 0.00029 0.00003 0.00001 -0.00021 -0.00009 -0.00035 -0.00023 0.00001 -0.00013 0.00002 -0.00012 -0.00020 -0.00004 -0.00006 0.00010 -0.00275 -0.00252 -0.00268 -0.00289 -0.00266 -0.00282 0.00018 0.00002 0.00021 0.00005 -0.00015 -0.00007 -0.00017 -0.00009 0.00032 0.00024 0.00019 0.00011 -0.00078 -0.00013 -0.00027 0.00039 -0.00051 0.00057 0.00034 0.00004 -0.00001 0.00005 0.00041 -0.00003 0.00011 0.00002 0.00006 0.00024 -0.00005 0.00007 -0.00005 0.00016 0.00006 0.00007 0.00006 0.00004 0.00004 0.00029 0.00010 -0.00007 0.00010 0.00002 0.00008 0.00013 0.00003 0.00005 0.00008 0.00004 0.00009 0.00007 0.00171 -0.00075 0.00044 0.00048 -0.00014 0.00030 -0.00041 -0.00009 0.00018 0.00038 -0.00023 -0.00019 0.00003 -0.00013 0.00007 0.00020 -0.00036 -0.00014 -0.00009 0.00031 -0.00005 -0.00036 0.00041 -0.00033 0.00007 0.00025 0.00019 0.00028 -0.00047 0.00058 -0.00012 -0.00046 0.00069 -0.00032 -0.00033 -0.00009 -0.00032 0.00040 0.00002 -0.00016 0.00012 -0.00018 0.00013 0.00005 0.00022 -0.00032 0.00010 0.00009 0.00000 -0.00009 -0.00019 0.00019 0.00000 0.00002 0.00009 -0.00011 0.00022 -0.00020 -0.00001 -0.00010 -0.00008 0.00008 0.00014 0.00002 -0.00007 -0.00399 -0.00393 0.00487 0.00417 0.00178 0.00174 0.00181 -0.00123 -0.00128 -0.00120 -0.00166 -0.00203 0.00210 0.00173 0.00076 0.00078 -0.00248 -0.00246 -0.00104 -0.00102 -0.00131 0.00014 0.00011 -0.00138 -0.00134 -0.00081 -0.00078 0.00141 0.00162 0.00186 0.00190 0.00211 0.00235 0.00158 0.00178 0.00202 0.00001 0.00009 -0.00037 -0.00029 -0.00013 -0.00005 0.00066 0.00057 0.00059 0.00051 -0.00035 -0.00017 -0.00028 -0.00009 -0.00167 -0.00093 -0.00131 -0.00057 0.00082 0.00046 0.00045 0.00008 -0.00039 -0.00035 -0.00027 -0.00023 0.00093 0.00069 0.00024 -0.00001 -0.00019 -0.00007 -0.00037 -0.00025 0.00001 -0.00010 0.00039 0.00027 -0.00036 -0.00027 -0.00025 -0.00016 -0.00384 -0.00378 -0.00386 -0.00396 -0.00390 -0.00398 0.00024 0.00015 0.00050 0.00041 -0.00020 0.00001 -0.00024 -0.00003 0.00043 0.00022 0.00031 0.00010 2.68975 2.69537 2.83747 2.66842 2.68652 2.82996 2.49975 2.61315 1.92257 1.92231 2.94846 2.88712 2.08826 2.09497 2.08198 2.68036 2.67050 2.70310 2.69430 2.66149 2.66144 2.67330 2.06769 2.67068 2.06967 2.67944 2.87236 2.66307 2.06787 2.66988 2.06747 2.67083 2.06947 2.07026 2.06999 2.08717 2.08653 2.09271 2.15946 2.15303 1.85825 2.27041 1.84478 2.10586 2.02773 2.08001 1.74401 1.90580 1.90228 2.03939 1.95398 1.90839 1.85114 1.91757 1.92887 1.92210 1.97123 1.87327 2.04248 2.18406 2.05646 2.12140 2.10851 2.05197 2.01348 2.10501 2.16460 2.11895 2.03023 2.12978 2.19443 1.98846 2.09847 2.11135 2.08950 2.08234 2.13792 2.06253 2.08173 2.06776 2.10366 2.11077 2.11264 2.05183 2.11856 2.07992 2.07734 2.12592 2.09530 2.09127 2.09661 2.09721 2.09594 2.09003 2.09261 2.09050 2.10004 1.95115 1.94288 1.93894 1.88452 1.87084 1.87187 1.05203 -2.18628 -0.66849 2.53845 -2.80771 1.32664 -0.75708 0.38722 -1.76162 2.43785 -0.44611 2.63937 2.62861 -0.56909 -0.21992 2.90719 2.97990 -0.17617 0.32824 -1.74871 2.47052 -0.07497 3.08166 -0.36164 2.76416 -3.10796 0.01785 -0.43269 1.64128 -2.54791 1.61910 -2.59012 -0.49612 -2.44440 -0.37043 1.72357 -1.12053 2.00011 -3.08195 0.03869 0.95941 -2.20314 -0.07296 -3.11229 3.08800 0.04868 3.13281 -0.01062 -0.02988 3.10987 0.01233 3.08479 -3.07490 -0.00244 -3.10845 -0.01545 -0.02079 3.07221 -3.07688 0.06785 -0.03266 3.11208 3.10285 -0.05738 0.02265 -3.13758 -0.00401 3.14093 3.13942 0.00117 0.02343 3.11747 -3.06905 0.02499 -0.00270 3.13561 -3.09653 0.04177 0.60542 2.71466 -1.48366 -2.58491 -0.47567 1.60919 -0.02010 3.12477 3.14085 0.00253 -0.00295 -3.13546 3.13541 0.00290 0.02089 -3.12983 -3.12406 0.00840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000031 0.009019 0.002209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.280959e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 10 11 5 8 9 6 9 9 30 31 6 7 21 22 23 10 12 11 13 16 15 17 24 14 25 18 20 18 26 19 27 19 28 29 32 33 34 35 1.4238 1.4264 1.5017 1.4119 1.4219 1.4972 1.3226 1.3828 1.0174 1.0172 1.56 1.5278 1.105 1.1086 1.1017 1.4183 1.4132 1.4304 1.4258 1.4083 1.4083 1.4146 1.0941 1.4132 1.0952 1.4177 1.5199 1.4093 1.0942 1.4128 1.094 1.4133 1.0951 1.0955 1.0954 1.1045 1.1041 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 10 5 5 8 6 9 9 30 2 2 2 6 6 7 3 3 3 5 5 22 5 5 10 2 2 11 2 2 3 1 1 7 1 1 8 7 7 17 8 8 14 13 13 18 11 11 18 10 10 19 12 12 19 14 14 15 16 16 17 14 14 14 33 33 34 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 8 9 9 9 30 31 31 6 7 21 7 21 21 5 22 23 22 23 23 10 12 12 11 13 13 3 4 4 7 16 16 8 15 15 17 24 24 14 25 25 18 20 20 18 26 26 19 27 27 19 28 28 15 29 29 17 32 32 33 34 35 34 35 35 123.6297 123.4028 106.4443 130.0577 105.706 120.6397 116.2037 119.1809 99.9146 109.1725 109.0063 116.859 111.9528 109.35 106.0588 109.857 110.5366 110.1363 112.9482 107.3125 117.0285 125.158 117.8031 121.5664 120.8052 117.5549 115.3526 120.5923 124.0495 121.3734 116.3306 122.0536 125.6918 113.9486 120.2522 120.9761 119.7376 119.2861 122.4925 118.1831 119.2676 118.4838 120.5238 120.9355 121.0329 117.5794 121.379 119.1654 119.0225 121.8118 120.0632 119.8098 120.1267 120.1603 120.0836 119.7559 119.8853 119.7888 120.324 111.7983 111.3231 111.0883 107.9666 107.19 107.254 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 9 9 9 6 6 30 30 31 31 2 2 2 7 7 7 21 21 21 2 2 6 6 21 21 5 5 12 12 5 5 10 10 2 2 13 13 2 2 11 11 1 1 7 7 1 1 8 8 7 7 24 24 8 8 25 25 13 13 20 20 13 13 13 18 18 18 11 11 26 26 10 10 27 27 12 12 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 7 16 8 15 6 7 21 6 7 21 11 13 11 13 3 4 3 4 5 22 23 2 4 2 3 2 3 3 22 23 3 22 23 3 22 23 10 12 10 12 10 12 1 16 1 16 17 24 17 24 1 15 1 15 14 25 14 25 19 27 19 27 18 26 18 26 19 28 19 28 18 20 18 20 15 29 15 29 33 34 35 33 34 35 14 29 14 29 17 32 17 32 16 32 16 60.5055 -125.0393 -38.5804 145.2035 -160.9717 75.9111 -43.4813 22.2567 -100.8605 139.7471 -25.4653 151.3411 150.4881 -32.7055 -12.6438 166.525 170.8778 -9.9534 18.8667 -100.1353 141.6253 -4.3038 176.5597 -20.6418 158.4517 -178.0261 1.0673 -24.8726 93.9453 -146.0912 92.6583 -148.5238 -28.5603 -140.144 -21.3262 98.6373 -64.202 114.5931 -176.5616 2.2335 54.9772 -126.2277 -4.2181 -178.3536 176.8955 2.7601 179.517 -0.5991 -1.6964 178.1875 0.8024 176.7988 -176.1037 -0.1074 -178.1481 -0.9113 -1.2171 176.0197 -176.2701 3.9078 -1.8559 178.322 177.727 -3.3268 1.2843 -179.7695 -0.2189 179.9661 179.8967 0.0817 1.3421 178.6239 -175.8659 1.4159 -0.1336 179.6728 -177.4038 2.4026 34.908 155.7548 -84.7868 -147.8775 -27.0306 92.4278 -1.1653 179.0277 179.9288 0.1218 -0.1574 -179.6489 179.6596 0.168 1.1724 -179.3388 -179.0132 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19069999999988 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3.055961 1.413193 4.494348 3.899144 2.424515 4.530124 0.000000 3.794843 2.467397 4.358819 3.066543 3.818243 4.671530 4.615970 1.425790 3.128450 4.534349 2.442485 5.833728 0.000000 4.266759 3.773261 5.768060 4.340049 5.010900 6.010078 5.653544 2.488971 4.526537 5.268084 2.847795 6.925119 1.413240 0.000000 2.376740 3.760064 6.076009 5.319371 4.419230 5.847645 4.543479 2.461548 5.001027 3.651436 1.408341 5.854647 2.799885 2.450252 0.000000 2.406078 4.342826 5.668676 6.069570 3.834561 5.102556 2.472821 4.386037 5.274206 1.408318 3.575135 2.826003 5.701137 6.283559 4.429643 0.000000 4.224374 4.734188 4.980414 6.016135 3.897152 4.470513 2.460908 5.435157 5.115650 2.803337 5.200649 1.414614 6.781078 7.729375 6.377215 2.446059 0.000000 3.697100 4.266857 6.496185 5.320860 5.241775 6.498164 5.610265 2.855771 5.299422 4.894970 2.452727 6.921139 2.432764 1.417746 1.409276 5.728829 7.540859 0.000000 3.706221 5.050734 5.850734 6.513158 4.374800 5.323924 2.849970 5.395112 5.704254 2.432847 4.817382 2.449801 6.729631 7.455359 5.777357 1.412827 1.413273 7.027268 0.000000 5.784952 5.012790 6.737345 5.045980 6.332788 7.149416 7.085679 3.875290 5.506025 6.772610 4.367250 8.322195 2.547430 1.519934 3.848354 7.777980 9.162187 2.556509 8.925491 0.000000 2.706996 2.134675 3.329247 4.468660 1.105003 2.223436 2.161948 2.767122 3.201891 2.759517 2.969747 3.343260 3.964401 4.996759 4.218407 4.101741 4.520626 5.087559 4.821470 6.326699 0.000000 4.945070 2.885207 2.144379 4.128815 2.203062 1.108599 3.505437 4.088813 2.856000 4.675492 4.920894 4.045465 4.892657 6.192372 6.191462 5.935967 5.451067 6.743614 6.256672 7.228287 2.385654 0.000000 4.929218 3.280628 2.147748 4.411489 2.233321 1.101701 2.763986 4.625104 3.125810 4.161734 5.251823 2.687170 5.695131 7.018435 6.645098 5.149820 4.040871 7.416828 5.096774 8.203040 2.857420 1.780349 0.000000 4.643927 3.839987 3.233723 4.915716 2.851435 2.690839 2.174445 4.995011 3.829968 3.421981 5.281474 1.094141 6.246754 7.459878 6.658897 3.920053 2.170840 7.625578 3.435883 8.779732 3.658950 3.668936 2.023881 0.000000 4.694817 2.677589 4.028553 2.538874 4.095627 4.591183 5.081232 2.169639 2.852207 5.261306 3.430337 6.185759 1.095202 2.170277 3.893563 6.476216 7.245523 3.424930 7.376833 2.743702 4.348256 4.718604 5.652310 6.421993 0.000000 2.517014 4.624045 6.922408 6.310054 5.047515 6.556621 4.935863 3.436616 5.919235 3.812970 2.146547 6.186610 3.893754 3.450924 1.094218 4.311839 6.516692 2.188437 5.713964 4.741836 4.757283 6.922776 7.254529 7.090926 4.987195 0.000000 2.591459 5.027826 6.594633 6.755848 4.674514 6.049031 3.450295 4.783038 6.063573 2.162221 3.718573 3.919575 5.987302 6.332135 4.236346 1.094015 3.449651 5.559275 2.196013 7.804896 4.801652 6.823691 6.176113 5.013691 6.875673 3.872487 0.000000 5.319408 5.638370 5.534684 6.683131 4.784621 5.101752 3.448199 6.435340 5.832532 3.898350 6.275514 2.177294 7.751286 8.741246 7.455488 3.439484 1.095100 8.597813 2.179493 10.146680 5.450629 6.083555 4.491746 2.494240 8.144605 7.592198 4.361007 0.000000 4.548861 5.362309 7.585768 6.323674 6.308379 7.583536 6.620471 3.951206 6.377696 5.796157 3.439923 7.922793 3.430850 2.183396 2.172248 6.498543 8.458584 1.095508 7.832091 2.771566 6.097601 7.801139 8.497872 8.668423 4.337369 2.522795 6.178341 9.517319 0.000000 4.948760 2.673847 3.275816 1.017389 4.047439 4.327992 4.574879 2.819142 2.093123 4.938989 4.013222 5.265637 2.650860 3.738938 4.798935 5.911239 6.174166 4.691575 6.468049 4.425426 4.807715 4.901639 5.151129 5.409414 2.296847 5.785421 6.464815 6.899130 5.636120 0.000000 6.092330 3.330947 2.579094 1.017215 4.372103 4.003129 5.053027 4.054205 2.046719 5.825460 5.356332 5.433977 4.019892 5.252838 6.330998 6.827398 6.479845 6.293512 7.116198 5.804649 5.244671 4.507926 4.686521 5.218872 3.358977 7.317707 7.569379 7.016433 7.271755 1.754703 0.000000 4.579649 6.108597 6.886863 7.469502 5.469766 6.395360 3.945292 6.376027 6.736396 3.426538 5.705324 3.444313 7.672490 8.308212 6.527662 2.175666 2.181811 7.785794 1.095350 9.765654 5.889771 7.333560 6.110694 4.341548 8.353455 6.337395 2.533779 2.515963 8.510448 7.366339 8.042670 0.000000 6.314902 5.077245 6.504880 4.579263 6.503676 7.136699 7.291379 4.140704 5.282062 7.131661 4.892496 8.427127 2.738093 2.185583 4.601055 8.149557 9.304230 3.422344 9.186329 1.104459 6.653972 7.248075 8.187544 8.787216 2.553409 5.561845 8.273799 10.228411 3.747534 3.951023 5.200858 10.039270 0.000000 6.265195 5.880950 7.698996 5.924421 7.177753 8.099211 7.785474 4.645166 6.431563 7.308781 4.890067 9.018318 3.433447 2.179376 4.101496 8.179993 9.741538 2.707803 9.370128 1.104098 7.160066 8.233068 9.127791 9.557231 3.765588 4.823853 8.070799 10.734631 2.502012 5.195297 6.677885 10.130996 1.786382 0.000000 6.237888 5.404336 7.055153 5.583409 6.627609 7.364993 7.542752 4.343433 5.920591 7.298970 4.857808 8.828635 3.044719 2.178923 4.352135 8.393327 9.758270 3.108131 9.568786 1.107380 6.479197 7.276673 8.448295 9.236669 3.105419 5.211218 8.443045 10.758921 3.248046 5.119621 6.316596 10.452628 1.780182 1.780624 0.000000 0.5527429 0.2869873 0.2084472 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= 222 222 223 223 223 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 58435 LenC2= 10287 LenP2D= 33709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.99D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.682177854769 -856.672385510715 0.009792344054 -856.900220763517 -0.227835252802 -856.959173401606 -0.058952638090 -857.022041815307 -0.062868413700 -857.025137802921 -0.003095987614 -857.025847091294 -0.000709288373 -857.025905087979 -0.000057996685 -857.025910263915 -0.000005175936 -857.025904503235 0.000005760679 -857.025904730519 -0.000000227284 -857.025904944969 -0.000000214450 -857.025905199188 -0.000000254219 -857.025905222732 -0.000000023544 -857.025905224565 -0.000000001833 -857.025905224624 -0.000000000059 -857.025905224617 0.000000000006 -857.025905224653 -0.000000000036 -857.025905225 18 8.540193012395e+02 -5.049754252854e+03 1.811469315838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.54465081e-01 4.34693277e-01 6.31409932e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000057743 0.011193821 -0.017755778 -0.020056282 0.022387734 -0.009140256 0.004273344 -0.001616169 0.002468194 -0.016486523 -0.002346221 0.014464308 0.016099033 -0.002146510 -0.013952616 0.004037816 -0.010731670 -0.001570957 0.005944445 -0.006690789 -0.002638229 -0.005940951 -0.007663003 0.005653325 0.008053310 -0.020861517 0.013486302 0.025446838 0.001419160 0.006426200 -0.021328181 0.011223658 -0.000720210 0.003338222 -0.005522550 0.000606174 -0.002912549 -0.004148876 0.001891956 -0.005580368 -0.010945497 0.006867394 0.002894763 0.000910919 -0.002475656 -0.004667097 0.009878039 0.000481590 0.010016674 -0.005273397 0.004966095 -0.001622267 0.014631652 -0.003301541 0.007880206 0.006479072 0.004894730 -0.006117332 -0.002990499 0.005030756 -0.006350281 0.005458180 -0.001247331 -0.000548747 -0.000431554 -0.008933024 0.006549635 0.000612531 0.000784351 -0.000673173 -0.007072802 -0.002710893 0.001561613 -0.005314802 -0.000319989 0.006740984 0.002455323 -0.001433778 -0.004993521 0.004202054 -0.001524236 0.005246031 -0.001892837 0.002591809 -0.005227456 0.003338429 0.001175664 -0.000535641 0.004682515 -0.000872703 0.005243067 -0.002648440 -0.004607094 0.003232241 0.004974389 0.002984054 -0.002334861 -0.006185254 0.002180116 -0.004194043 0.004132575 0.000386786 -0.006931206 -0.003497667 -0.004135513 0.025446838 0.007824973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.041788898915 -857.041815532885 -0.000026633970 -857.041814445810 0.000001087075 -857.041815912887 -0.000001467077 -857.041815931161 -0.000000018274 -857.041815958160 -0.000000026999 -857.041815958877 -0.000000000718 -857.041815958965 -0.000000000087 -857.041815958988 -0.000000000023 -857.041815959 9 8.528221479747e+02 -4.997953872238e+03 1.786379887581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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0.000000070 0.000014844 -0.000034410 -0.000021867 -0.000002924 0.000019152 0.000006784 -0.000024431 0.000008576 -0.000019903 250.19069999999988 AuxInfo=1/0/N:20,17,19,12,16,18,15,13,6,14,7,8,5,10,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:35ONN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s2;s2s3s4;s1s7;s1s8;s7;s8;s13;s11;s10;s12;s14s15;s16s17;s14;s5;s6;s6;s12;s13;s15;s16;s17;s18;s4;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000146372 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:20,17,19,12,16,18,15,13,6,14,7,8,5,10,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:35ONN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s2;s2s3s4;s1s7;s1s8;s7;s8;s13;s11;s10;s12;s14s15;s16s17;s14;s5;s6;s6;s12;s13;s15;s16;s17;s18;s4;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1360.inp" -scrdir="/scratch/" chk=000146372-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000062 0.150572 0.029285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.615261e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.7099983225 230 540 230 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:20,17,19,12,16,18,15,13,6,14,7,8,5,10,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:35ONN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s2;s2s3s4;s1s7;s1s8;s7;s8;s13;s11;s10;s12;s14s15;s16s17;s14;s5;s6;s6;s12;s13;s15;s16;s17;s18;s4;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002042 0.000000 5.026142 2.319860 0.000000 5.147491 2.436245 2.389462 0.000000 2.859043 1.501666 2.442899 3.651278 0.000000 4.417354 2.344239 1.497249 3.598312 1.560044 0.000000 2.478117 2.469043 3.348039 4.362939 1.527818 2.630903 0.000000 2.541912 1.411861 3.679509 3.042624 2.565682 3.696670 3.221149 0.000000 4.335574 1.421917 1.322628 1.382796 2.342168 2.250165 3.236120 2.568881 0.000000 1.423767 3.025391 4.534855 5.005910 2.512973 3.914228 1.418254 3.146554 4.090730 0.000000 1.426398 2.480666 4.776258 4.350552 3.036828 4.487132 3.189925 1.430381 3.799801 2.512211 0.000000 3.744294 3.570226 3.657039 4.957436 2.611113 3.055961 1.413193 4.494348 3.899143 2.424516 4.530125 0.000000 3.794842 2.467396 4.358818 3.066543 3.818243 4.671530 4.615970 1.425789 3.128449 4.534349 2.442485 5.833728 0.000000 4.266759 3.773261 5.768060 4.340049 5.010900 6.010078 5.653545 2.488970 4.526537 5.268084 2.847795 6.925119 1.413240 0.000000 2.376740 3.760064 6.076009 5.319372 4.419230 5.847645 4.543480 2.461548 5.001028 3.651436 1.408341 5.854648 2.799886 2.450251 0.000000 2.406079 4.342826 5.668676 6.069570 3.834561 5.102557 2.472821 4.386038 5.274206 1.408318 3.575135 2.826004 5.701137 6.283559 4.429644 0.000000 4.224374 4.734189 4.980415 6.016136 3.897152 4.470514 2.460908 5.435157 5.115650 2.803337 5.200649 1.414615 6.781078 7.729375 6.377216 2.446058 0.000000 3.697100 4.266856 6.496185 5.320860 5.241775 6.498164 5.610265 2.855770 5.299421 4.894969 2.452727 6.921139 2.432763 1.417746 1.409276 5.728829 7.540859 0.000000 3.706221 5.050734 5.850735 6.513159 4.374800 5.323924 2.849969 5.395113 5.704254 2.432846 4.817382 2.449802 6.729631 7.455358 5.777357 1.412827 1.413273 7.027268 0.000000 5.784952 5.012789 6.737345 5.045981 6.332789 7.149417 7.085680 3.875290 5.506025 6.772610 4.367251 8.322195 2.547431 1.519935 3.848354 7.777980 9.162187 2.556509 8.925492 0.000000 2.706995 2.134674 3.329248 4.468660 1.105003 2.223437 2.161948 2.767122 3.201891 2.759517 2.969747 3.343260 3.964401 4.996759 4.218407 4.101740 4.520626 5.087558 4.821470 6.326699 0.000000 4.945070 2.885208 2.144379 4.128815 2.203062 1.108599 3.505437 4.088813 2.856000 4.675492 4.920895 4.045465 4.892657 6.192373 6.191463 5.935967 5.451067 6.743613 6.256672 7.228288 2.385655 0.000000 4.929217 3.280628 2.147749 4.411489 2.233322 1.101701 2.763986 4.625104 3.125810 4.161734 5.251823 2.687169 5.695130 7.018435 6.645098 5.149820 4.040872 7.416827 5.096774 8.203041 2.857420 1.780349 0.000000 4.643926 3.839987 3.233723 4.915716 2.851435 2.690839 2.174445 4.995011 3.829967 3.421980 5.281474 1.094141 6.246754 7.459878 6.658897 3.920052 2.170840 7.625578 3.435883 8.779733 3.658950 3.668936 2.023881 0.000000 4.694817 2.677589 4.028552 2.538874 4.095627 4.591183 5.081232 2.169639 2.852207 5.261306 3.430337 6.185759 1.095203 2.170278 3.893564 6.476216 7.245523 3.424930 7.376833 2.743703 4.348256 4.718604 5.652310 6.421993 0.000000 2.517014 4.624044 6.922408 6.310055 5.047515 6.556622 4.935863 3.436616 5.919235 3.812970 2.146547 6.186611 3.893754 3.450923 1.094218 4.311839 6.516692 2.188437 5.713964 4.741837 4.757283 6.922777 7.254529 7.090926 4.987196 0.000000 2.591459 5.027826 6.594633 6.755848 4.674514 6.049032 3.450295 4.783038 6.063573 2.162221 3.718573 3.919576 5.987302 6.332135 4.236347 1.094015 3.449651 5.559275 2.196013 7.804897 4.801652 6.823691 6.176114 5.013692 6.875673 3.872487 0.000000 5.319408 5.638370 5.534684 6.683131 4.784622 5.101752 3.448199 6.435340 5.832532 3.898350 6.275514 2.177294 7.751286 8.741246 7.455489 3.439485 1.095101 8.597813 2.179493 10.146681 5.450630 6.083555 4.491746 2.494240 8.144606 7.592198 4.361008 0.000000 4.548861 5.362308 7.585767 6.323674 6.308378 7.583536 6.620471 3.951205 6.377695 5.796156 3.439922 7.922793 3.430850 2.183395 2.172247 6.498542 8.458584 1.095508 7.832091 2.771566 6.097600 7.801138 8.497871 8.668423 4.337369 2.522795 6.178340 9.517319 0.000000 4.948760 2.673847 3.275816 1.017390 4.047439 4.327993 4.574880 2.819142 2.093123 4.938990 4.013222 5.265637 2.650860 3.738938 4.798936 5.911239 6.174167 4.691575 6.468050 4.425426 4.807715 4.901640 5.151130 5.409415 2.296846 5.785422 6.464816 6.899131 5.636120 0.000000 6.092330 3.330947 2.579094 1.017215 4.372103 4.003129 5.053028 4.054205 2.046719 5.825460 5.356332 5.433977 4.019892 5.252838 6.330999 6.827398 6.479845 6.293511 7.116198 5.804649 5.244671 4.507926 4.686521 5.218871 3.358977 7.317707 7.569379 7.016433 7.271755 1.754703 0.000000 4.579649 6.108597 6.886863 7.469502 5.469766 6.395360 3.945292 6.376026 6.736395 3.426537 5.705323 3.444314 7.672490 8.308211 6.527662 2.175666 2.181810 7.785793 1.095350 9.765654 5.889771 7.333560 6.110694 4.341548 8.353455 6.337394 2.533779 2.515963 8.510447 7.366339 8.042670 0.000000 6.314901 5.077244 6.504880 4.579264 6.503675 7.136699 7.291379 4.140704 5.282062 7.131660 4.892496 8.427126 2.738093 2.185583 4.601055 8.149556 9.304230 3.422344 9.186329 1.104459 6.653971 7.248075 8.187543 8.787216 2.553408 5.561845 8.273799 10.228411 3.747534 3.951022 5.200858 10.039269 0.000000 6.265195 5.880950 7.698995 5.924421 7.177753 8.099212 7.785475 4.645165 6.431563 7.308782 4.890067 9.018319 3.433448 2.179376 4.101496 8.179993 9.741538 2.707803 9.370128 1.104098 7.160067 8.233068 9.127791 9.557231 3.765589 4.823853 8.070799 10.734632 2.502012 5.195297 6.677885 10.130996 1.786382 0.000000 6.237887 5.404335 7.055152 5.583409 6.627609 7.364993 7.542753 4.343433 5.920591 7.298970 4.857808 8.828635 3.044720 2.178923 4.352135 8.393328 9.758270 3.108131 9.568786 1.107379 6.479197 7.276674 8.448295 9.236668 3.105419 5.211218 8.443045 10.758922 3.248046 5.119621 6.316596 10.452628 1.780182 1.780624 0.000000 C16H15N3O 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 0 250.19069999999988 AuxInfo=1/0/N:20,17,19,12,16,18,15,13,6,14,7,8,5,10,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:35ONN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s2;s2s3s4;s1s7;s1s8;s7;s8;s13;s11;s10;s12;s14s15;s16s17;s14;s5;s6;s6;s12;s13;s15;s16;s17;s18;s4;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5527429 0.2869873 0.2084472 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= 58435 LenC2= 10287 LenP2D= 33709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.99D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.724215712643 -856.700931026665 0.023284685978 -856.923400268887 -0.222469242222 -856.973883464432 -0.050483195545 -857.038204810698 -0.064321346265 -857.041015827330 -0.002811016633 -857.041694050990 -0.000678223660 -857.041751540453 -0.000057489463 -857.041756820880 -0.000005280426 -857.041796973623 -0.000040152743 -857.041797077804 -0.000000104182 -857.041797423102 -0.000000345298 -857.041797662333 -0.000000239231 -857.041797685351 -0.000000023017 -857.041797686889 -0.000000001538 -857.041797686986 -0.000000000097 -857.041797687021 -0.000000000035 -857.041797686996 0.000000000025 -857.041797687 18 8.528223204343e+02 -4.997954150799e+03 1.786380034355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036398. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 5.43D+02 1.07D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.22D+02 1.96D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.92D-01 5.64D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.57D-04 1.87D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.83D-08 2.11D-05. 9 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 9.27D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.14D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.102 -14.899 209.926 -1.395 -4.866 115.324 473.669 -57.939 439.104 1.059 -9.502 204.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3011S 2017-07-21T00:48:32.000+02:00 -18.79960 -14.03564 -14.01473 -13.96157 -9.99507 -9.96871 -9.96816 -9.95936 -9.95387 -9.92139 -9.92128 -9.91717 -9.91329 -9.91193 -9.91056 -9.90911 -9.90676 -9.90473 -9.90221 -9.89447 -0.97895 -0.92287 -0.83475 -0.80902 -0.78716 -0.76813 -0.71386 -0.70715 -0.67614 -0.67354 -0.65433 -0.62196 -0.58966 -0.58492 -0.55252 -0.54268 -0.52931 -0.52699 -0.50263 -0.47745 -0.46968 -0.44737 -0.44160 -0.43019 -0.41410 -0.40257 -0.40191 -0.39403 -0.38606 -0.38520 -0.37275 -0.36860 -0.35604 -0.35365 -0.34859 -0.34105 -0.32670 -0.32341 -0.31885 -0.31710 -0.31075 -0.30185 -0.26796 -0.25678 -0.23177 -0.22632 -0.20825 -0.20671 -0.19437 -0.16438 -0.04586 -0.04319 -0.04057 -0.03004 0.02073 0.04891 0.05975 0.07752 0.08597 0.09387 0.09631 0.09736 0.10819 0.11735 0.12378 0.12794 0.13743 0.13800 0.14188 0.14699 0.15201 0.15495 0.16088 0.16863 0.17643 0.17802 0.18596 0.19374 0.20565 0.20726 0.21341 0.21809 0.23005 0.23765 0.24581 0.24836 0.25019 0.26041 0.26729 0.27612 0.28113 0.28993 0.29417 0.30554 0.30780 0.31282 0.32534 0.33204 0.33968 0.34554 0.34950 0.35666 0.36083 0.36401 0.37020 0.37380 0.37503 0.38225 0.38814 0.39292 0.40086 0.40328 0.40400 0.41430 0.41751 0.42399 0.42569 0.43657 0.44358 0.44852 0.45124 0.45646 0.46703 0.48141 0.48797 0.49243 0.50987 0.51402 0.52434 0.52742 0.53948 0.57121 0.58507 0.59278 0.61461 0.61819 0.62353 0.62689 0.63226 0.65049 0.65806 0.66018 0.68749 0.70317 0.71851 0.72831 0.72996 0.76405 0.78847 0.81660 0.84863 0.86410 0.86740 0.88974 0.89655 0.90637 0.93675 0.94344 0.95272 0.95745 0.96883 0.98567 0.99355 1.00840 1.01245 1.03637 1.05302 1.05503 1.07711 1.09191 1.09817 1.09948 1.12176 1.14006 1.15095 1.15998 1.19001 1.20753 1.23697 1.26915 1.29298 1.30489 1.33721 1.37748 1.40883 1.44592 1.48018 1.53806 1.55696 1.76689 22.28014 22.32484 22.44121 22.52442 22.55254 22.57153 22.58602 22.59503 22.62630 22.63929 22.66112 22.68005 22.68976 22.70363 22.78023 22.78875 31.45787 31.54978 31.58280 41.56053 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.323095 -0.302427 -0.103225 -0.633846 -0.260217 -0.532519 0.359292 0.345316 0.183147 0.176396 0.170733 -0.375047 -0.569419 0.485268 -0.363390 -0.367287 -0.263255 -0.416092 -0.212763 -0.815291 0.283351 0.228819 0.219519 0.239073 0.284362 0.253669 0.256361 0.229210 0.235934 0.337036 0.334655 0.231827 0.222090 0.223575 0.238239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C C C C C C C C C C -0.323095 -0.302427 -0.103225 0.037846 0.023134 -0.084182 0.359292 0.345316 0.183147 0.176396 0.170733 -0.135974 -0.285056 0.485268 -0.109721 -0.110925 -0.034045 -0.180158 0.019063 -0.131386 0.00000 5.12538728e-01 -3.50676372e-01 5.76134010e-01 2.69101998e+02 -1.48992032e+01 2.09925649e+02 -1.39513715e+00 -4.86580946e+00 1.15323988e+02 -31.3407 -11.4280 -5.8226 -2.3608 -0.0005 0.0004 0.0005 35.7969 62.3982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.2649 35.6047 62.3504 86.3088 116.3753 139.2349 159.9357 193.0231 241.7650 256.0342 276.2169 306.3761 325.8347 342.0696 354.8275 384.3169 400.9593 420.4252 447.2739 466.3407 490.3440 503.7534 517.0104 546.3979 579.9469 589.4896 608.3127 650.1795 667.7602 689.0591 696.7926 711.2898 732.5690 761.2042 768.4577 807.6714 814.1743 833.9556 867.1064 871.8240 898.6301 922.9473 942.7458 944.7670 976.1041 981.8611 985.9485 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